Starting phenix.real_space_refine on Wed Mar 20 02:36:45 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6tgy_10501/03_2024/6tgy_10501.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6tgy_10501/03_2024/6tgy_10501.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/6tgy_10501/03_2024/6tgy_10501.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6tgy_10501/03_2024/6tgy_10501.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6tgy_10501/03_2024/6tgy_10501.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6tgy_10501/03_2024/6tgy_10501.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 Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.007 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 720 5.16 5 C 61080 2.51 5 N 16440 2.21 5 O 18720 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ARG 18": "NH1" <-> "NH2" Residue "B ARG 18": "NH1" <-> "NH2" Residue "C ARG 18": "NH1" <-> "NH2" Residue "D ARG 18": "NH1" <-> "NH2" Residue "E ARG 18": "NH1" <-> "NH2" Residue "F ARG 18": "NH1" <-> "NH2" Residue "G ARG 18": "NH1" <-> "NH2" Residue "H ARG 18": "NH1" <-> "NH2" Residue "I ARG 18": "NH1" <-> "NH2" Residue "J ARG 18": "NH1" <-> "NH2" Residue "K ARG 18": "NH1" <-> "NH2" Residue "L ARG 18": "NH1" <-> "NH2" Residue "M ARG 18": "NH1" <-> "NH2" Residue "N ARG 18": "NH1" <-> "NH2" Residue "O ARG 18": "NH1" <-> "NH2" Residue "P ARG 18": "NH1" <-> "NH2" Residue "Q ARG 18": "NH1" <-> "NH2" Residue "R ARG 18": "NH1" <-> "NH2" Residue "S ARG 18": "NH1" <-> "NH2" Residue "T ARG 18": "NH1" <-> "NH2" Residue "U ARG 18": "NH1" <-> "NH2" Residue "V ARG 18": "NH1" <-> "NH2" Residue "W ARG 18": "NH1" <-> "NH2" Residue "X ARG 18": "NH1" <-> "NH2" Residue "Y ARG 18": "NH1" <-> "NH2" Residue "Z ARG 18": "NH1" <-> "NH2" Residue "0 ARG 18": "NH1" <-> "NH2" Residue "1 ARG 18": "NH1" <-> "NH2" Residue "2 ARG 18": "NH1" <-> "NH2" Residue "3 ARG 18": "NH1" <-> "NH2" Residue "4 ARG 18": "NH1" <-> "NH2" Residue "5 ARG 18": "NH1" <-> "NH2" Residue "6 ARG 18": "NH1" <-> "NH2" Residue "7 ARG 18": "NH1" <-> "NH2" Residue "8 ARG 18": "NH1" <-> "NH2" Residue "9 ARG 18": "NH1" <-> "NH2" Residue "a ARG 18": "NH1" <-> "NH2" Residue "b ARG 18": "NH1" <-> "NH2" Residue "c ARG 18": "NH1" <-> "NH2" Residue "d ARG 18": "NH1" <-> "NH2" Residue "e ARG 18": "NH1" <-> "NH2" Residue "f ARG 18": "NH1" <-> "NH2" Residue "g ARG 18": "NH1" <-> "NH2" Residue "h ARG 18": "NH1" <-> "NH2" Residue "i ARG 18": "NH1" <-> "NH2" Residue "j ARG 18": "NH1" <-> "NH2" Residue "k ARG 18": "NH1" <-> "NH2" Residue "l ARG 18": "NH1" <-> "NH2" Residue "m ARG 18": "NH1" <-> "NH2" Residue "n ARG 18": "NH1" <-> "NH2" Residue "o ARG 18": "NH1" <-> "NH2" Residue "p ARG 18": "NH1" <-> "NH2" Residue "q ARG 18": "NH1" <-> "NH2" Residue "r ARG 18": "NH1" <-> "NH2" Residue "s ARG 18": "NH1" <-> "NH2" Residue "t ARG 18": "NH1" <-> "NH2" Residue "u ARG 18": "NH1" <-> "NH2" Residue "v ARG 18": "NH1" <-> "NH2" Residue "w ARG 18": "NH1" <-> "NH2" Residue "x ARG 18": "NH1" <-> "NH2" Residue "y ARG 18": "NH1" <-> "NH2" Residue "z ARG 18": "NH1" <-> "NH2" Residue "AA ARG 18": "NH1" <-> "NH2" Residue "AB ARG 18": "NH1" <-> "NH2" Residue "AC ARG 18": "NH1" <-> "NH2" Residue "AD ARG 18": "NH1" <-> "NH2" Residue "AE ARG 18": "NH1" <-> "NH2" Residue "AF ARG 18": "NH1" <-> "NH2" Residue "AG ARG 18": "NH1" <-> "NH2" Residue "AH ARG 18": "NH1" <-> "NH2" Residue "AI ARG 18": "NH1" <-> "NH2" Residue "AJ ARG 18": "NH1" <-> "NH2" Residue "AK ARG 18": "NH1" <-> "NH2" Residue "AL ARG 18": "NH1" <-> "NH2" Residue "AM ARG 18": "NH1" <-> "NH2" Residue "AN ARG 18": "NH1" <-> "NH2" Residue "AO ARG 18": "NH1" <-> "NH2" Residue "AP ARG 18": "NH1" <-> "NH2" Residue "AQ ARG 18": "NH1" <-> "NH2" Residue "AR ARG 18": "NH1" <-> "NH2" Residue "AS ARG 18": "NH1" <-> "NH2" Residue "AT ARG 18": "NH1" <-> "NH2" Residue "AU ARG 18": "NH1" <-> "NH2" Residue "AV ARG 18": "NH1" <-> "NH2" Residue "AW ARG 18": "NH1" <-> "NH2" Residue "AX ARG 18": "NH1" <-> "NH2" Residue "AY ARG 18": "NH1" <-> "NH2" Residue "AZ ARG 18": "NH1" <-> "NH2" Residue "A0 ARG 18": "NH1" <-> "NH2" Residue "A1 ARG 18": "NH1" <-> "NH2" Residue "A2 ARG 18": "NH1" <-> "NH2" Residue "A3 ARG 18": "NH1" <-> "NH2" Residue "A4 ARG 18": "NH1" <-> "NH2" Residue "A5 ARG 18": "NH1" <-> "NH2" Residue "A6 ARG 18": "NH1" <-> "NH2" Residue "A7 ARG 18": "NH1" <-> "NH2" Residue "A8 ARG 18": "NH1" <-> "NH2" Residue "A9 ARG 18": "NH1" <-> "NH2" Residue "BA ARG 18": "NH1" <-> "NH2" Residue "BB ARG 18": "NH1" <-> "NH2" Residue "BC ARG 18": "NH1" <-> "NH2" Residue "BD ARG 18": "NH1" <-> "NH2" Residue "BE ARG 18": "NH1" <-> "NH2" Residue "BF ARG 18": "NH1" <-> "NH2" Residue "BG ARG 18": "NH1" <-> "NH2" Residue "BH ARG 18": "NH1" <-> "NH2" Residue "BI ARG 18": "NH1" <-> "NH2" Residue "BJ ARG 18": "NH1" <-> "NH2" Residue "BK ARG 18": "NH1" <-> "NH2" Residue "BL ARG 18": "NH1" <-> "NH2" Residue "BM ARG 18": "NH1" <-> "NH2" Residue "BN ARG 18": "NH1" <-> "NH2" Residue "BO ARG 18": "NH1" <-> "NH2" Residue "BP ARG 18": "NH1" <-> "NH2" Residue "BQ ARG 18": "NH1" <-> "NH2" Residue "BR ARG 18": "NH1" <-> "NH2" Residue "BS ARG 18": "NH1" <-> "NH2" Residue "BT ARG 18": "NH1" <-> "NH2" Residue "BU ARG 18": "NH1" <-> "NH2" Residue "BV ARG 18": "NH1" <-> "NH2" Time to flip residues: 0.21s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 96960 Number of models: 1 Model: "" Number of chains: 120 Chain: "A" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "B" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "C" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "D" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "E" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "F" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "G" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "H" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "I" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "J" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "K" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "L" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "M" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "N" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "O" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "P" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "Q" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "R" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "S" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "T" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "U" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "V" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "W" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "X" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "Y" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "Z" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "0" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "1" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "2" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "3" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "4" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "5" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "6" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "7" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "8" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "9" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "a" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "b" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "c" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "d" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "e" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "f" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "g" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "h" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "i" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "j" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "k" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "l" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "m" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "n" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "o" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "p" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "q" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "r" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "s" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "t" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "u" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "v" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "w" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "x" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "y" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "z" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "AA" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "AB" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "AC" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "AD" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "AE" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "AF" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "AG" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "AH" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "AI" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "AJ" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "AK" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "AL" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "AM" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "AN" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "AO" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "AP" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "AQ" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "AR" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "AS" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "AT" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "AU" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "AV" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "AW" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "AX" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "AY" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "AZ" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "A0" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "A1" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "A2" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "A3" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "A4" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "A5" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "A6" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "A7" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "A8" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "A9" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "BA" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "BB" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "BC" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "BD" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "BE" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "BF" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "BG" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "BH" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "BI" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "BJ" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "BK" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "BL" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "BM" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "BN" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "BO" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "BP" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "BQ" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "BR" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "BS" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "BT" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "BU" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Chain: "BV" Number of atoms: 808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 808 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 6, 'TRANS': 97} Time building chain proxies: 35.69, per 1000 atoms: 0.37 Number of scatterers: 96960 At special positions: 0 Unit cell: (173.68, 175.76, 331.76, 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 720 16.00 O 18720 8.00 N 16440 7.00 C 61080 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 25.99 Conformation dependent library (CDL) restraints added in 12.5 seconds 24480 Ramachandran restraints generated. 12240 Oldfield, 0 Emsley, 12240 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 23520 Finding SS restraints... Secondary structure from input PDB file: 360 helices and 240 sheets defined 22.1% alpha, 34.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 8.80 Creating SS restraints... Processing helix chain 'A' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU A 47 " --> pdb=" O PRO A 43 " (cutoff:3.500A) Processing helix chain 'A' and resid 82 through 87 Processing helix chain 'A' and resid 88 through 90 No H-bonds generated for 'chain 'A' and resid 88 through 90' Processing helix chain 'B' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEU B 47 " --> pdb=" O PRO B 43 " (cutoff:3.500A) Processing helix chain 'B' and resid 82 through 87 Processing helix chain 'B' and resid 88 through 90 No H-bonds generated for 'chain 'B' and resid 88 through 90' Processing helix chain 'C' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU C 47 " --> pdb=" O PRO C 43 " (cutoff:3.500A) Processing helix chain 'C' and resid 82 through 87 Processing helix chain 'C' and resid 88 through 90 No H-bonds generated for 'chain 'C' and resid 88 through 90' Processing helix chain 'D' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEU D 47 " --> pdb=" O PRO D 43 " (cutoff:3.500A) Processing helix chain 'D' and resid 82 through 87 Processing helix chain 'D' and resid 88 through 90 No H-bonds generated for 'chain 'D' and resid 88 through 90' Processing helix chain 'E' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU E 47 " --> pdb=" O PRO E 43 " (cutoff:3.500A) Processing helix chain 'E' and resid 82 through 87 Processing helix chain 'E' and resid 88 through 90 No H-bonds generated for 'chain 'E' and resid 88 through 90' Processing helix chain 'F' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEU F 47 " --> pdb=" O PRO F 43 " (cutoff:3.500A) Processing helix chain 'F' and resid 82 through 87 Processing helix chain 'F' and resid 88 through 90 No H-bonds generated for 'chain 'F' and resid 88 through 90' Processing helix chain 'G' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEU G 47 " --> pdb=" O PRO G 43 " (cutoff:3.500A) Processing helix chain 'G' and resid 82 through 87 Processing helix chain 'G' and resid 88 through 90 No H-bonds generated for 'chain 'G' and resid 88 through 90' Processing helix chain 'H' and resid 42 through 55 removed outlier: 3.527A pdb=" N LEU H 47 " --> pdb=" O PRO H 43 " (cutoff:3.500A) Processing helix chain 'H' and resid 82 through 87 Processing helix chain 'H' and resid 88 through 90 No H-bonds generated for 'chain 'H' and resid 88 through 90' Processing helix chain 'I' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU I 47 " --> pdb=" O PRO I 43 " (cutoff:3.500A) Processing helix chain 'I' and resid 82 through 87 Processing helix chain 'I' and resid 88 through 90 No H-bonds generated for 'chain 'I' and resid 88 through 90' Processing helix chain 'J' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU J 47 " --> pdb=" O PRO J 43 " (cutoff:3.500A) Processing helix chain 'J' and resid 82 through 87 Processing helix chain 'J' and resid 88 through 90 No H-bonds generated for 'chain 'J' and resid 88 through 90' Processing helix chain 'K' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU K 47 " --> pdb=" O PRO K 43 " (cutoff:3.500A) Processing helix chain 'K' and resid 82 through 87 Processing helix chain 'K' and resid 88 through 90 No H-bonds generated for 'chain 'K' and resid 88 through 90' Processing helix chain 'L' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU L 47 " --> pdb=" O PRO L 43 " (cutoff:3.500A) Processing helix chain 'L' and resid 82 through 87 Processing helix chain 'L' and resid 88 through 90 No H-bonds generated for 'chain 'L' and resid 88 through 90' Processing helix chain 'M' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU M 47 " --> pdb=" O PRO M 43 " (cutoff:3.500A) Processing helix chain 'M' and resid 82 through 87 Processing helix chain 'M' and resid 88 through 90 No H-bonds generated for 'chain 'M' and resid 88 through 90' Processing helix chain 'N' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU N 47 " --> pdb=" O PRO N 43 " (cutoff:3.500A) Processing helix chain 'N' and resid 82 through 87 Processing helix chain 'N' and resid 88 through 90 No H-bonds generated for 'chain 'N' and resid 88 through 90' Processing helix chain 'O' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU O 47 " --> pdb=" O PRO O 43 " (cutoff:3.500A) Processing helix chain 'O' and resid 82 through 87 Processing helix chain 'O' and resid 88 through 90 No H-bonds generated for 'chain 'O' and resid 88 through 90' Processing helix chain 'P' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU P 47 " --> pdb=" O PRO P 43 " (cutoff:3.500A) Processing helix chain 'P' and resid 82 through 87 Processing helix chain 'P' and resid 88 through 90 No H-bonds generated for 'chain 'P' and resid 88 through 90' Processing helix chain 'Q' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU Q 47 " --> pdb=" O PRO Q 43 " (cutoff:3.500A) Processing helix chain 'Q' and resid 82 through 87 Processing helix chain 'Q' and resid 88 through 90 No H-bonds generated for 'chain 'Q' and resid 88 through 90' Processing helix chain 'R' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU R 47 " --> pdb=" O PRO R 43 " (cutoff:3.500A) Processing helix chain 'R' and resid 82 through 87 Processing helix chain 'R' and resid 88 through 90 No H-bonds generated for 'chain 'R' and resid 88 through 90' Processing helix chain 'S' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU S 47 " --> pdb=" O PRO S 43 " (cutoff:3.500A) Processing helix chain 'S' and resid 82 through 87 Processing helix chain 'S' and resid 88 through 90 No H-bonds generated for 'chain 'S' and resid 88 through 90' Processing helix chain 'T' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU T 47 " --> pdb=" O PRO T 43 " (cutoff:3.500A) Processing helix chain 'T' and resid 82 through 87 Processing helix chain 'T' and resid 88 through 90 No H-bonds generated for 'chain 'T' and resid 88 through 90' Processing helix chain 'U' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU U 47 " --> pdb=" O PRO U 43 " (cutoff:3.500A) Processing helix chain 'U' and resid 82 through 87 Processing helix chain 'U' and resid 88 through 90 No H-bonds generated for 'chain 'U' and resid 88 through 90' Processing helix chain 'V' and resid 42 through 55 removed outlier: 3.527A pdb=" N LEU V 47 " --> pdb=" O PRO V 43 " (cutoff:3.500A) Processing helix chain 'V' and resid 82 through 87 Processing helix chain 'V' and resid 88 through 90 No H-bonds generated for 'chain 'V' and resid 88 through 90' Processing helix chain 'W' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU W 47 " --> pdb=" O PRO W 43 " (cutoff:3.500A) Processing helix chain 'W' and resid 82 through 87 Processing helix chain 'W' and resid 88 through 90 No H-bonds generated for 'chain 'W' and resid 88 through 90' Processing helix chain 'X' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEU X 47 " --> pdb=" O PRO X 43 " (cutoff:3.500A) Processing helix chain 'X' and resid 82 through 87 Processing helix chain 'X' and resid 88 through 90 No H-bonds generated for 'chain 'X' and resid 88 through 90' Processing helix chain 'Y' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU Y 47 " --> pdb=" O PRO Y 43 " (cutoff:3.500A) Processing helix chain 'Y' and resid 82 through 87 Processing helix chain 'Y' and resid 88 through 90 No H-bonds generated for 'chain 'Y' and resid 88 through 90' Processing helix chain 'Z' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU Z 47 " --> pdb=" O PRO Z 43 " (cutoff:3.500A) Processing helix chain 'Z' and resid 82 through 87 Processing helix chain 'Z' and resid 88 through 90 No H-bonds generated for 'chain 'Z' and resid 88 through 90' Processing helix chain '0' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU 0 47 " --> pdb=" O PRO 0 43 " (cutoff:3.500A) Processing helix chain '0' and resid 82 through 87 Processing helix chain '0' and resid 88 through 90 No H-bonds generated for 'chain '0' and resid 88 through 90' Processing helix chain '1' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU 1 47 " --> pdb=" O PRO 1 43 " (cutoff:3.500A) Processing helix chain '1' and resid 82 through 87 Processing helix chain '1' and resid 88 through 90 No H-bonds generated for 'chain '1' and resid 88 through 90' Processing helix chain '2' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU 2 47 " --> pdb=" O PRO 2 43 " (cutoff:3.500A) Processing helix chain '2' and resid 82 through 87 Processing helix chain '2' and resid 88 through 90 No H-bonds generated for 'chain '2' and resid 88 through 90' Processing helix chain '3' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU 3 47 " --> pdb=" O PRO 3 43 " (cutoff:3.500A) Processing helix chain '3' and resid 82 through 87 Processing helix chain '3' and resid 88 through 90 No H-bonds generated for 'chain '3' and resid 88 through 90' Processing helix chain '4' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU 4 47 " --> pdb=" O PRO 4 43 " (cutoff:3.500A) Processing helix chain '4' and resid 82 through 87 Processing helix chain '4' and resid 88 through 90 No H-bonds generated for 'chain '4' and resid 88 through 90' Processing helix chain '5' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEU 5 47 " --> pdb=" O PRO 5 43 " (cutoff:3.500A) Processing helix chain '5' and resid 82 through 87 Processing helix chain '5' and resid 88 through 90 No H-bonds generated for 'chain '5' and resid 88 through 90' Processing helix chain '6' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU 6 47 " --> pdb=" O PRO 6 43 " (cutoff:3.500A) Processing helix chain '6' and resid 82 through 87 Processing helix chain '6' and resid 88 through 90 No H-bonds generated for 'chain '6' and resid 88 through 90' Processing helix chain '7' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU 7 47 " --> pdb=" O PRO 7 43 " (cutoff:3.500A) Processing helix chain '7' and resid 82 through 87 Processing helix chain '7' and resid 88 through 90 No H-bonds generated for 'chain '7' and resid 88 through 90' Processing helix chain '8' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU 8 47 " --> pdb=" O PRO 8 43 " (cutoff:3.500A) Processing helix chain '8' and resid 82 through 87 Processing helix chain '8' and resid 88 through 90 No H-bonds generated for 'chain '8' and resid 88 through 90' Processing helix chain '9' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEU 9 47 " --> pdb=" O PRO 9 43 " (cutoff:3.500A) Processing helix chain '9' and resid 82 through 87 Processing helix chain '9' and resid 88 through 90 No H-bonds generated for 'chain '9' and resid 88 through 90' Processing helix chain 'a' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU a 47 " --> pdb=" O PRO a 43 " (cutoff:3.500A) Processing helix chain 'a' and resid 82 through 87 Processing helix chain 'a' and resid 88 through 90 No H-bonds generated for 'chain 'a' and resid 88 through 90' Processing helix chain 'b' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEU b 47 " --> pdb=" O PRO b 43 " (cutoff:3.500A) Processing helix chain 'b' and resid 82 through 87 Processing helix chain 'b' and resid 88 through 90 No H-bonds generated for 'chain 'b' and resid 88 through 90' Processing helix chain 'c' and resid 42 through 55 removed outlier: 3.527A pdb=" N LEU c 47 " --> pdb=" O PRO c 43 " (cutoff:3.500A) Processing helix chain 'c' and resid 82 through 87 Processing helix chain 'c' and resid 88 through 90 No H-bonds generated for 'chain 'c' and resid 88 through 90' Processing helix chain 'd' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEU d 47 " --> pdb=" O PRO d 43 " (cutoff:3.500A) Processing helix chain 'd' and resid 82 through 87 Processing helix chain 'd' and resid 88 through 90 No H-bonds generated for 'chain 'd' and resid 88 through 90' Processing helix chain 'e' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU e 47 " --> pdb=" O PRO e 43 " (cutoff:3.500A) Processing helix chain 'e' and resid 82 through 87 Processing helix chain 'e' and resid 88 through 90 No H-bonds generated for 'chain 'e' and resid 88 through 90' Processing helix chain 'f' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU f 47 " --> pdb=" O PRO f 43 " (cutoff:3.500A) Processing helix chain 'f' and resid 82 through 87 Processing helix chain 'f' and resid 88 through 90 No H-bonds generated for 'chain 'f' and resid 88 through 90' Processing helix chain 'g' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU g 47 " --> pdb=" O PRO g 43 " (cutoff:3.500A) Processing helix chain 'g' and resid 82 through 87 Processing helix chain 'g' and resid 88 through 90 No H-bonds generated for 'chain 'g' and resid 88 through 90' Processing helix chain 'h' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEU h 47 " --> pdb=" O PRO h 43 " (cutoff:3.500A) Processing helix chain 'h' and resid 82 through 87 Processing helix chain 'h' and resid 88 through 90 No H-bonds generated for 'chain 'h' and resid 88 through 90' Processing helix chain 'i' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU i 47 " --> pdb=" O PRO i 43 " (cutoff:3.500A) Processing helix chain 'i' and resid 82 through 87 Processing helix chain 'i' and resid 88 through 90 No H-bonds generated for 'chain 'i' and resid 88 through 90' Processing helix chain 'j' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU j 47 " --> pdb=" O PRO j 43 " (cutoff:3.500A) Processing helix chain 'j' and resid 82 through 87 Processing helix chain 'j' and resid 88 through 90 No H-bonds generated for 'chain 'j' and resid 88 through 90' Processing helix chain 'k' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU k 47 " --> pdb=" O PRO k 43 " (cutoff:3.500A) Processing helix chain 'k' and resid 82 through 87 Processing helix chain 'k' and resid 88 through 90 No H-bonds generated for 'chain 'k' and resid 88 through 90' Processing helix chain 'l' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEU l 47 " --> pdb=" O PRO l 43 " (cutoff:3.500A) Processing helix chain 'l' and resid 82 through 87 Processing helix chain 'l' and resid 88 through 90 No H-bonds generated for 'chain 'l' and resid 88 through 90' Processing helix chain 'm' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEU m 47 " --> pdb=" O PRO m 43 " (cutoff:3.500A) Processing helix chain 'm' and resid 82 through 87 Processing helix chain 'm' and resid 88 through 90 No H-bonds generated for 'chain 'm' and resid 88 through 90' Processing helix chain 'n' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU n 47 " --> pdb=" O PRO n 43 " (cutoff:3.500A) Processing helix chain 'n' and resid 82 through 87 Processing helix chain 'n' and resid 88 through 90 No H-bonds generated for 'chain 'n' and resid 88 through 90' Processing helix chain 'o' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU o 47 " --> pdb=" O PRO o 43 " (cutoff:3.500A) Processing helix chain 'o' and resid 82 through 87 Processing helix chain 'o' and resid 88 through 90 No H-bonds generated for 'chain 'o' and resid 88 through 90' Processing helix chain 'p' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU p 47 " --> pdb=" O PRO p 43 " (cutoff:3.500A) Processing helix chain 'p' and resid 82 through 87 Processing helix chain 'p' and resid 88 through 90 No H-bonds generated for 'chain 'p' and resid 88 through 90' Processing helix chain 'q' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU q 47 " --> pdb=" O PRO q 43 " (cutoff:3.500A) Processing helix chain 'q' and resid 82 through 87 Processing helix chain 'q' and resid 88 through 90 No H-bonds generated for 'chain 'q' and resid 88 through 90' Processing helix chain 'r' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU r 47 " --> pdb=" O PRO r 43 " (cutoff:3.500A) Processing helix chain 'r' and resid 82 through 87 Processing helix chain 'r' and resid 88 through 90 No H-bonds generated for 'chain 'r' and resid 88 through 90' Processing helix chain 's' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEU s 47 " --> pdb=" O PRO s 43 " (cutoff:3.500A) Processing helix chain 's' and resid 82 through 87 Processing helix chain 's' and resid 88 through 90 No H-bonds generated for 'chain 's' and resid 88 through 90' Processing helix chain 't' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU t 47 " --> pdb=" O PRO t 43 " (cutoff:3.500A) Processing helix chain 't' and resid 82 through 87 Processing helix chain 't' and resid 88 through 90 No H-bonds generated for 'chain 't' and resid 88 through 90' Processing helix chain 'u' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU u 47 " --> pdb=" O PRO u 43 " (cutoff:3.500A) Processing helix chain 'u' and resid 82 through 87 Processing helix chain 'u' and resid 88 through 90 No H-bonds generated for 'chain 'u' and resid 88 through 90' Processing helix chain 'v' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU v 47 " --> pdb=" O PRO v 43 " (cutoff:3.500A) Processing helix chain 'v' and resid 82 through 87 Processing helix chain 'v' and resid 88 through 90 No H-bonds generated for 'chain 'v' and resid 88 through 90' Processing helix chain 'w' and resid 42 through 55 removed outlier: 3.527A pdb=" N LEU w 47 " --> pdb=" O PRO w 43 " (cutoff:3.500A) Processing helix chain 'w' and resid 82 through 87 Processing helix chain 'w' and resid 88 through 90 No H-bonds generated for 'chain 'w' and resid 88 through 90' Processing helix chain 'x' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEU x 47 " --> pdb=" O PRO x 43 " (cutoff:3.500A) Processing helix chain 'x' and resid 82 through 87 Processing helix chain 'x' and resid 88 through 90 No H-bonds generated for 'chain 'x' and resid 88 through 90' Processing helix chain 'y' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEU y 47 " --> pdb=" O PRO y 43 " (cutoff:3.500A) Processing helix chain 'y' and resid 82 through 87 Processing helix chain 'y' and resid 88 through 90 No H-bonds generated for 'chain 'y' and resid 88 through 90' Processing helix chain 'z' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEU z 47 " --> pdb=" O PRO z 43 " (cutoff:3.500A) Processing helix chain 'z' and resid 82 through 87 Processing helix chain 'z' and resid 88 through 90 No H-bonds generated for 'chain 'z' and resid 88 through 90' Processing helix chain 'AA' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEUAA 47 " --> pdb=" O PROAA 43 " (cutoff:3.500A) Processing helix chain 'AA' and resid 82 through 87 Processing helix chain 'AA' and resid 88 through 90 No H-bonds generated for 'chain 'AA' and resid 88 through 90' Processing helix chain 'AB' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEUAB 47 " --> pdb=" O PROAB 43 " (cutoff:3.500A) Processing helix chain 'AB' and resid 82 through 87 Processing helix chain 'AB' and resid 88 through 90 No H-bonds generated for 'chain 'AB' and resid 88 through 90' Processing helix chain 'AC' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEUAC 47 " --> pdb=" O PROAC 43 " (cutoff:3.500A) Processing helix chain 'AC' and resid 82 through 87 Processing helix chain 'AC' and resid 88 through 90 No H-bonds generated for 'chain 'AC' and resid 88 through 90' Processing helix chain 'AD' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEUAD 47 " --> pdb=" O PROAD 43 " (cutoff:3.500A) Processing helix chain 'AD' and resid 82 through 87 Processing helix chain 'AD' and resid 88 through 90 No H-bonds generated for 'chain 'AD' and resid 88 through 90' Processing helix chain 'AE' and resid 42 through 55 removed outlier: 3.527A pdb=" N LEUAE 47 " --> pdb=" O PROAE 43 " (cutoff:3.500A) Processing helix chain 'AE' and resid 82 through 87 Processing helix chain 'AE' and resid 88 through 90 No H-bonds generated for 'chain 'AE' and resid 88 through 90' Processing helix chain 'AF' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEUAF 47 " --> pdb=" O PROAF 43 " (cutoff:3.500A) Processing helix chain 'AF' and resid 82 through 87 Processing helix chain 'AF' and resid 88 through 90 No H-bonds generated for 'chain 'AF' and resid 88 through 90' Processing helix chain 'AG' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEUAG 47 " --> pdb=" O PROAG 43 " (cutoff:3.500A) Processing helix chain 'AG' and resid 82 through 87 Processing helix chain 'AG' and resid 88 through 90 No H-bonds generated for 'chain 'AG' and resid 88 through 90' Processing helix chain 'AH' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEUAH 47 " --> pdb=" O PROAH 43 " (cutoff:3.500A) Processing helix chain 'AH' and resid 82 through 87 Processing helix chain 'AH' and resid 88 through 90 No H-bonds generated for 'chain 'AH' and resid 88 through 90' Processing helix chain 'AI' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEUAI 47 " --> pdb=" O PROAI 43 " (cutoff:3.500A) Processing helix chain 'AI' and resid 82 through 87 Processing helix chain 'AI' and resid 88 through 90 No H-bonds generated for 'chain 'AI' and resid 88 through 90' Processing helix chain 'AJ' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEUAJ 47 " --> pdb=" O PROAJ 43 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 82 through 87 Processing helix chain 'AJ' and resid 88 through 90 No H-bonds generated for 'chain 'AJ' and resid 88 through 90' Processing helix chain 'AK' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEUAK 47 " --> pdb=" O PROAK 43 " (cutoff:3.500A) Processing helix chain 'AK' and resid 82 through 87 Processing helix chain 'AK' and resid 88 through 90 No H-bonds generated for 'chain 'AK' and resid 88 through 90' Processing helix chain 'AL' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEUAL 47 " --> pdb=" O PROAL 43 " (cutoff:3.500A) Processing helix chain 'AL' and resid 82 through 87 Processing helix chain 'AL' and resid 88 through 90 No H-bonds generated for 'chain 'AL' and resid 88 through 90' Processing helix chain 'AM' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEUAM 47 " --> pdb=" O PROAM 43 " (cutoff:3.500A) Processing helix chain 'AM' and resid 82 through 87 Processing helix chain 'AM' and resid 88 through 90 No H-bonds generated for 'chain 'AM' and resid 88 through 90' Processing helix chain 'AN' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEUAN 47 " --> pdb=" O PROAN 43 " (cutoff:3.500A) Processing helix chain 'AN' and resid 82 through 87 Processing helix chain 'AN' and resid 88 through 90 No H-bonds generated for 'chain 'AN' and resid 88 through 90' Processing helix chain 'AO' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEUAO 47 " --> pdb=" O PROAO 43 " (cutoff:3.500A) Processing helix chain 'AO' and resid 82 through 87 Processing helix chain 'AO' and resid 88 through 90 No H-bonds generated for 'chain 'AO' and resid 88 through 90' Processing helix chain 'AP' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEUAP 47 " --> pdb=" O PROAP 43 " (cutoff:3.500A) Processing helix chain 'AP' and resid 82 through 87 Processing helix chain 'AP' and resid 88 through 90 No H-bonds generated for 'chain 'AP' and resid 88 through 90' Processing helix chain 'AQ' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEUAQ 47 " --> pdb=" O PROAQ 43 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 82 through 87 Processing helix chain 'AQ' and resid 88 through 90 No H-bonds generated for 'chain 'AQ' and resid 88 through 90' Processing helix chain 'AR' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEUAR 47 " --> pdb=" O PROAR 43 " (cutoff:3.500A) Processing helix chain 'AR' and resid 82 through 87 Processing helix chain 'AR' and resid 88 through 90 No H-bonds generated for 'chain 'AR' and resid 88 through 90' Processing helix chain 'AS' and resid 42 through 55 removed outlier: 3.527A pdb=" N LEUAS 47 " --> pdb=" O PROAS 43 " (cutoff:3.500A) Processing helix chain 'AS' and resid 82 through 87 Processing helix chain 'AS' and resid 88 through 90 No H-bonds generated for 'chain 'AS' and resid 88 through 90' Processing helix chain 'AT' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEUAT 47 " --> pdb=" O PROAT 43 " (cutoff:3.500A) Processing helix chain 'AT' and resid 82 through 87 Processing helix chain 'AT' and resid 88 through 90 No H-bonds generated for 'chain 'AT' and resid 88 through 90' Processing helix chain 'AU' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEUAU 47 " --> pdb=" O PROAU 43 " (cutoff:3.500A) Processing helix chain 'AU' and resid 82 through 87 Processing helix chain 'AU' and resid 88 through 90 No H-bonds generated for 'chain 'AU' and resid 88 through 90' Processing helix chain 'AV' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEUAV 47 " --> pdb=" O PROAV 43 " (cutoff:3.500A) Processing helix chain 'AV' and resid 82 through 87 Processing helix chain 'AV' and resid 88 through 90 No H-bonds generated for 'chain 'AV' and resid 88 through 90' Processing helix chain 'AW' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEUAW 47 " --> pdb=" O PROAW 43 " (cutoff:3.500A) Processing helix chain 'AW' and resid 82 through 87 Processing helix chain 'AW' and resid 88 through 90 No H-bonds generated for 'chain 'AW' and resid 88 through 90' Processing helix chain 'AX' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEUAX 47 " --> pdb=" O PROAX 43 " (cutoff:3.500A) Processing helix chain 'AX' and resid 82 through 87 Processing helix chain 'AX' and resid 88 through 90 No H-bonds generated for 'chain 'AX' and resid 88 through 90' Processing helix chain 'AY' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEUAY 47 " --> pdb=" O PROAY 43 " (cutoff:3.500A) Processing helix chain 'AY' and resid 82 through 87 Processing helix chain 'AY' and resid 88 through 90 No H-bonds generated for 'chain 'AY' and resid 88 through 90' Processing helix chain 'AZ' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEUAZ 47 " --> pdb=" O PROAZ 43 " (cutoff:3.500A) Processing helix chain 'AZ' and resid 82 through 87 Processing helix chain 'AZ' and resid 88 through 90 No H-bonds generated for 'chain 'AZ' and resid 88 through 90' Processing helix chain 'A0' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEUA0 47 " --> pdb=" O PROA0 43 " (cutoff:3.500A) Processing helix chain 'A0' and resid 82 through 87 Processing helix chain 'A0' and resid 88 through 90 No H-bonds generated for 'chain 'A0' and resid 88 through 90' Processing helix chain 'A1' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEUA1 47 " --> pdb=" O PROA1 43 " (cutoff:3.500A) Processing helix chain 'A1' and resid 82 through 87 Processing helix chain 'A1' and resid 88 through 90 No H-bonds generated for 'chain 'A1' and resid 88 through 90' Processing helix chain 'A2' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEUA2 47 " --> pdb=" O PROA2 43 " (cutoff:3.500A) Processing helix chain 'A2' and resid 82 through 87 Processing helix chain 'A2' and resid 88 through 90 No H-bonds generated for 'chain 'A2' and resid 88 through 90' Processing helix chain 'A3' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEUA3 47 " --> pdb=" O PROA3 43 " (cutoff:3.500A) Processing helix chain 'A3' and resid 82 through 87 Processing helix chain 'A3' and resid 88 through 90 No H-bonds generated for 'chain 'A3' and resid 88 through 90' Processing helix chain 'A4' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEUA4 47 " --> pdb=" O PROA4 43 " (cutoff:3.500A) Processing helix chain 'A4' and resid 82 through 87 Processing helix chain 'A4' and resid 88 through 90 No H-bonds generated for 'chain 'A4' and resid 88 through 90' Processing helix chain 'A5' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEUA5 47 " --> pdb=" O PROA5 43 " (cutoff:3.500A) Processing helix chain 'A5' and resid 82 through 87 Processing helix chain 'A5' and resid 88 through 90 No H-bonds generated for 'chain 'A5' and resid 88 through 90' Processing helix chain 'A6' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEUA6 47 " --> pdb=" O PROA6 43 " (cutoff:3.500A) Processing helix chain 'A6' and resid 82 through 87 Processing helix chain 'A6' and resid 88 through 90 No H-bonds generated for 'chain 'A6' and resid 88 through 90' Processing helix chain 'A7' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEUA7 47 " --> pdb=" O PROA7 43 " (cutoff:3.500A) Processing helix chain 'A7' and resid 82 through 87 Processing helix chain 'A7' and resid 88 through 90 No H-bonds generated for 'chain 'A7' and resid 88 through 90' Processing helix chain 'A8' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEUA8 47 " --> pdb=" O PROA8 43 " (cutoff:3.500A) Processing helix chain 'A8' and resid 82 through 87 Processing helix chain 'A8' and resid 88 through 90 No H-bonds generated for 'chain 'A8' and resid 88 through 90' Processing helix chain 'A9' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEUA9 47 " --> pdb=" O PROA9 43 " (cutoff:3.500A) Processing helix chain 'A9' and resid 82 through 87 Processing helix chain 'A9' and resid 88 through 90 No H-bonds generated for 'chain 'A9' and resid 88 through 90' Processing helix chain 'BA' and resid 42 through 55 removed outlier: 3.527A pdb=" N LEUBA 47 " --> pdb=" O PROBA 43 " (cutoff:3.500A) Processing helix chain 'BA' and resid 82 through 87 Processing helix chain 'BA' and resid 88 through 90 No H-bonds generated for 'chain 'BA' and resid 88 through 90' Processing helix chain 'BB' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEUBB 47 " --> pdb=" O PROBB 43 " (cutoff:3.500A) Processing helix chain 'BB' and resid 82 through 87 Processing helix chain 'BB' and resid 88 through 90 No H-bonds generated for 'chain 'BB' and resid 88 through 90' Processing helix chain 'BC' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEUBC 47 " --> pdb=" O PROBC 43 " (cutoff:3.500A) Processing helix chain 'BC' and resid 82 through 87 Processing helix chain 'BC' and resid 88 through 90 No H-bonds generated for 'chain 'BC' and resid 88 through 90' Processing helix chain 'BD' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEUBD 47 " --> pdb=" O PROBD 43 " (cutoff:3.500A) Processing helix chain 'BD' and resid 82 through 87 Processing helix chain 'BD' and resid 88 through 90 No H-bonds generated for 'chain 'BD' and resid 88 through 90' Processing helix chain 'BE' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEUBE 47 " --> pdb=" O PROBE 43 " (cutoff:3.500A) Processing helix chain 'BE' and resid 82 through 87 Processing helix chain 'BE' and resid 88 through 90 No H-bonds generated for 'chain 'BE' and resid 88 through 90' Processing helix chain 'BF' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEUBF 47 " --> pdb=" O PROBF 43 " (cutoff:3.500A) Processing helix chain 'BF' and resid 82 through 87 Processing helix chain 'BF' and resid 88 through 90 No H-bonds generated for 'chain 'BF' and resid 88 through 90' Processing helix chain 'BG' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEUBG 47 " --> pdb=" O PROBG 43 " (cutoff:3.500A) Processing helix chain 'BG' and resid 82 through 87 Processing helix chain 'BG' and resid 88 through 90 No H-bonds generated for 'chain 'BG' and resid 88 through 90' Processing helix chain 'BH' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEUBH 47 " --> pdb=" O PROBH 43 " (cutoff:3.500A) Processing helix chain 'BH' and resid 82 through 87 Processing helix chain 'BH' and resid 88 through 90 No H-bonds generated for 'chain 'BH' and resid 88 through 90' Processing helix chain 'BI' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEUBI 47 " --> pdb=" O PROBI 43 " (cutoff:3.500A) Processing helix chain 'BI' and resid 82 through 87 Processing helix chain 'BI' and resid 88 through 90 No H-bonds generated for 'chain 'BI' and resid 88 through 90' Processing helix chain 'BJ' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEUBJ 47 " --> pdb=" O PROBJ 43 " (cutoff:3.500A) Processing helix chain 'BJ' and resid 82 through 87 Processing helix chain 'BJ' and resid 88 through 90 No H-bonds generated for 'chain 'BJ' and resid 88 through 90' Processing helix chain 'BK' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEUBK 47 " --> pdb=" O PROBK 43 " (cutoff:3.500A) Processing helix chain 'BK' and resid 82 through 87 Processing helix chain 'BK' and resid 88 through 90 No H-bonds generated for 'chain 'BK' and resid 88 through 90' Processing helix chain 'BL' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEUBL 47 " --> pdb=" O PROBL 43 " (cutoff:3.500A) Processing helix chain 'BL' and resid 82 through 87 Processing helix chain 'BL' and resid 88 through 90 No H-bonds generated for 'chain 'BL' and resid 88 through 90' Processing helix chain 'BM' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEUBM 47 " --> pdb=" O PROBM 43 " (cutoff:3.500A) Processing helix chain 'BM' and resid 82 through 87 Processing helix chain 'BM' and resid 88 through 90 No H-bonds generated for 'chain 'BM' and resid 88 through 90' Processing helix chain 'BN' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEUBN 47 " --> pdb=" O PROBN 43 " (cutoff:3.500A) Processing helix chain 'BN' and resid 82 through 87 Processing helix chain 'BN' and resid 88 through 90 No H-bonds generated for 'chain 'BN' and resid 88 through 90' Processing helix chain 'BO' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEUBO 47 " --> pdb=" O PROBO 43 " (cutoff:3.500A) Processing helix chain 'BO' and resid 82 through 87 Processing helix chain 'BO' and resid 88 through 90 No H-bonds generated for 'chain 'BO' and resid 88 through 90' Processing helix chain 'BP' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEUBP 47 " --> pdb=" O PROBP 43 " (cutoff:3.500A) Processing helix chain 'BP' and resid 82 through 87 Processing helix chain 'BP' and resid 88 through 90 No H-bonds generated for 'chain 'BP' and resid 88 through 90' Processing helix chain 'BQ' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEUBQ 47 " --> pdb=" O PROBQ 43 " (cutoff:3.500A) Processing helix chain 'BQ' and resid 82 through 87 Processing helix chain 'BQ' and resid 88 through 90 No H-bonds generated for 'chain 'BQ' and resid 88 through 90' Processing helix chain 'BR' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEUBR 47 " --> pdb=" O PROBR 43 " (cutoff:3.500A) Processing helix chain 'BR' and resid 82 through 87 Processing helix chain 'BR' and resid 88 through 90 No H-bonds generated for 'chain 'BR' and resid 88 through 90' Processing helix chain 'BS' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEUBS 47 " --> pdb=" O PROBS 43 " (cutoff:3.500A) Processing helix chain 'BS' and resid 82 through 87 Processing helix chain 'BS' and resid 88 through 90 No H-bonds generated for 'chain 'BS' and resid 88 through 90' Processing helix chain 'BT' and resid 42 through 55 removed outlier: 3.526A pdb=" N LEUBT 47 " --> pdb=" O PROBT 43 " (cutoff:3.500A) Processing helix chain 'BT' and resid 82 through 87 Processing helix chain 'BT' and resid 88 through 90 No H-bonds generated for 'chain 'BT' and resid 88 through 90' Processing helix chain 'BU' and resid 42 through 55 removed outlier: 3.527A pdb=" N LEUBU 47 " --> pdb=" O PROBU 43 " (cutoff:3.500A) Processing helix chain 'BU' and resid 82 through 87 Processing helix chain 'BU' and resid 88 through 90 No H-bonds generated for 'chain 'BU' and resid 88 through 90' Processing helix chain 'BV' and resid 42 through 55 removed outlier: 3.525A pdb=" N LEUBV 47 " --> pdb=" O PROBV 43 " (cutoff:3.500A) Processing helix chain 'BV' and resid 82 through 87 Processing helix chain 'BV' and resid 88 through 90 No H-bonds generated for 'chain 'BV' and resid 88 through 90' Processing sheet with id= 1, first strand: chain 'A' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU A 10 " --> pdb=" O ARG A 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE A 20 " --> pdb=" O ALA A 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA A 8 " --> pdb=" O ILE A 20 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'A' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU A 10 " --> pdb=" O ARG A 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE A 20 " --> pdb=" O ALA A 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA A 8 " --> pdb=" O ILE A 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR A 5 " --> pdb=" O PHE A 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE A 97 " --> pdb=" O THR A 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS A 7 " --> pdb=" O ILE A 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE A 99 " --> pdb=" O LYS A 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR A 9 " --> pdb=" O ILE A 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU A 101 " --> pdb=" O TYR A 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU A 11 " --> pdb=" O GLU A 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG A 96 " --> pdb=" O ARG A 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG A 68 " --> pdb=" O ARG A 96 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'B' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU B 10 " --> pdb=" O ARG B 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE B 20 " --> pdb=" O ALA B 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA B 8 " --> pdb=" O ILE B 20 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'B' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU B 10 " --> pdb=" O ARG B 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE B 20 " --> pdb=" O ALA B 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA B 8 " --> pdb=" O ILE B 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR B 5 " --> pdb=" O PHE B 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILE B 97 " --> pdb=" O THR B 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS B 7 " --> pdb=" O ILE B 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE B 99 " --> pdb=" O LYS B 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR B 9 " --> pdb=" O ILE B 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU B 101 " --> pdb=" O TYR B 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU B 11 " --> pdb=" O GLU B 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG B 96 " --> pdb=" O ARG B 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG B 68 " --> pdb=" O ARG B 96 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'C' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU C 10 " --> pdb=" O ARG C 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE C 20 " --> pdb=" O ALA C 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA C 8 " --> pdb=" O ILE C 20 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'C' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU C 10 " --> pdb=" O ARG C 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE C 20 " --> pdb=" O ALA C 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA C 8 " --> pdb=" O ILE C 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR C 5 " --> pdb=" O PHE C 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE C 97 " --> pdb=" O THR C 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS C 7 " --> pdb=" O ILE C 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE C 99 " --> pdb=" O LYS C 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR C 9 " --> pdb=" O ILE C 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU C 101 " --> pdb=" O TYR C 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU C 11 " --> pdb=" O GLU C 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARG C 96 " --> pdb=" O ARG C 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG C 68 " --> pdb=" O ARG C 96 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'D' and resid 17 through 20 removed outlier: 6.741A pdb=" N LEU D 10 " --> pdb=" O ARG D 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE D 20 " --> pdb=" O ALA D 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA D 8 " --> pdb=" O ILE D 20 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'D' and resid 17 through 20 removed outlier: 6.741A pdb=" N LEU D 10 " --> pdb=" O ARG D 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE D 20 " --> pdb=" O ALA D 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA D 8 " --> pdb=" O ILE D 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR D 5 " --> pdb=" O PHE D 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE D 97 " --> pdb=" O THR D 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS D 7 " --> pdb=" O ILE D 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE D 99 " --> pdb=" O LYS D 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR D 9 " --> pdb=" O ILE D 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU D 101 " --> pdb=" O TYR D 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU D 11 " --> pdb=" O GLU D 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG D 96 " --> pdb=" O ARG D 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG D 68 " --> pdb=" O ARG D 96 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'E' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU E 10 " --> pdb=" O ARG E 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE E 20 " --> pdb=" O ALA E 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA E 8 " --> pdb=" O ILE E 20 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'E' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU E 10 " --> pdb=" O ARG E 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE E 20 " --> pdb=" O ALA E 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA E 8 " --> pdb=" O ILE E 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR E 5 " --> pdb=" O PHE E 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE E 97 " --> pdb=" O THR E 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS E 7 " --> pdb=" O ILE E 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE E 99 " --> pdb=" O LYS E 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR E 9 " --> pdb=" O ILE E 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU E 101 " --> pdb=" O TYR E 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU E 11 " --> pdb=" O GLU E 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG E 96 " --> pdb=" O ARG E 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG E 68 " --> pdb=" O ARG E 96 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'F' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU F 10 " --> pdb=" O ARG F 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE F 20 " --> pdb=" O ALA F 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA F 8 " --> pdb=" O ILE F 20 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'F' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU F 10 " --> pdb=" O ARG F 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE F 20 " --> pdb=" O ALA F 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA F 8 " --> pdb=" O ILE F 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR F 5 " --> pdb=" O PHE F 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILE F 97 " --> pdb=" O THR F 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS F 7 " --> pdb=" O ILE F 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE F 99 " --> pdb=" O LYS F 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR F 9 " --> pdb=" O ILE F 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU F 101 " --> pdb=" O TYR F 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU F 11 " --> pdb=" O GLU F 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG F 96 " --> pdb=" O ARG F 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG F 68 " --> pdb=" O ARG F 96 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'G' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU G 10 " --> pdb=" O ARG G 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE G 20 " --> pdb=" O ALA G 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA G 8 " --> pdb=" O ILE G 20 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'G' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU G 10 " --> pdb=" O ARG G 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE G 20 " --> pdb=" O ALA G 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA G 8 " --> pdb=" O ILE G 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR G 5 " --> pdb=" O PHE G 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE G 97 " --> pdb=" O THR G 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS G 7 " --> pdb=" O ILE G 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE G 99 " --> pdb=" O LYS G 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR G 9 " --> pdb=" O ILE G 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU G 101 " --> pdb=" O TYR G 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU G 11 " --> pdb=" O GLU G 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARG G 96 " --> pdb=" O ARG G 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG G 68 " --> pdb=" O ARG G 96 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'H' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU H 10 " --> pdb=" O ARG H 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE H 20 " --> pdb=" O ALA H 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA H 8 " --> pdb=" O ILE H 20 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'H' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU H 10 " --> pdb=" O ARG H 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE H 20 " --> pdb=" O ALA H 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA H 8 " --> pdb=" O ILE H 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR H 5 " --> pdb=" O PHE H 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE H 97 " --> pdb=" O THR H 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS H 7 " --> pdb=" O ILE H 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE H 99 " --> pdb=" O LYS H 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR H 9 " --> pdb=" O ILE H 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU H 101 " --> pdb=" O TYR H 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU H 11 " --> pdb=" O GLU H 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG H 96 " --> pdb=" O ARG H 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG H 68 " --> pdb=" O ARG H 96 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'I' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU I 10 " --> pdb=" O ARG I 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE I 20 " --> pdb=" O ALA I 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA I 8 " --> pdb=" O ILE I 20 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'I' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU I 10 " --> pdb=" O ARG I 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE I 20 " --> pdb=" O ALA I 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA I 8 " --> pdb=" O ILE I 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR I 5 " --> pdb=" O PHE I 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE I 97 " --> pdb=" O THR I 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS I 7 " --> pdb=" O ILE I 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE I 99 " --> pdb=" O LYS I 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR I 9 " --> pdb=" O ILE I 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU I 101 " --> pdb=" O TYR I 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU I 11 " --> pdb=" O GLU I 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG I 96 " --> pdb=" O ARG I 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG I 68 " --> pdb=" O ARG I 96 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'J' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU J 10 " --> pdb=" O ARG J 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE J 20 " --> pdb=" O ALA J 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA J 8 " --> pdb=" O ILE J 20 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'J' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU J 10 " --> pdb=" O ARG J 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE J 20 " --> pdb=" O ALA J 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA J 8 " --> pdb=" O ILE J 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR J 5 " --> pdb=" O PHE J 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE J 97 " --> pdb=" O THR J 5 " (cutoff:3.500A) removed outlier: 6.111A pdb=" N LYS J 7 " --> pdb=" O ILE J 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE J 99 " --> pdb=" O LYS J 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR J 9 " --> pdb=" O ILE J 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU J 101 " --> pdb=" O TYR J 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU J 11 " --> pdb=" O GLU J 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARG J 96 " --> pdb=" O ARG J 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG J 68 " --> pdb=" O ARG J 96 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'K' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEU K 10 " --> pdb=" O ARG K 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE K 20 " --> pdb=" O ALA K 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA K 8 " --> pdb=" O ILE K 20 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'K' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEU K 10 " --> pdb=" O ARG K 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE K 20 " --> pdb=" O ALA K 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA K 8 " --> pdb=" O ILE K 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR K 5 " --> pdb=" O PHE K 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE K 97 " --> pdb=" O THR K 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS K 7 " --> pdb=" O ILE K 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE K 99 " --> pdb=" O LYS K 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR K 9 " --> pdb=" O ILE K 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU K 101 " --> pdb=" O TYR K 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU K 11 " --> pdb=" O GLU K 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG K 96 " --> pdb=" O ARG K 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG K 68 " --> pdb=" O ARG K 96 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'L' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU L 10 " --> pdb=" O ARG L 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE L 20 " --> pdb=" O ALA L 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA L 8 " --> pdb=" O ILE L 20 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'L' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU L 10 " --> pdb=" O ARG L 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE L 20 " --> pdb=" O ALA L 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA L 8 " --> pdb=" O ILE L 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR L 5 " --> pdb=" O PHE L 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE L 97 " --> pdb=" O THR L 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS L 7 " --> pdb=" O ILE L 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE L 99 " --> pdb=" O LYS L 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR L 9 " --> pdb=" O ILE L 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU L 101 " --> pdb=" O TYR L 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU L 11 " --> pdb=" O GLU L 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARG L 96 " --> pdb=" O ARG L 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG L 68 " --> pdb=" O ARG L 96 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'M' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEU M 10 " --> pdb=" O ARG M 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE M 20 " --> pdb=" O ALA M 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA M 8 " --> pdb=" O ILE M 20 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'M' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEU M 10 " --> pdb=" O ARG M 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE M 20 " --> pdb=" O ALA M 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA M 8 " --> pdb=" O ILE M 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR M 5 " --> pdb=" O PHE M 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE M 97 " --> pdb=" O THR M 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS M 7 " --> pdb=" O ILE M 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE M 99 " --> pdb=" O LYS M 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR M 9 " --> pdb=" O ILE M 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU M 101 " --> pdb=" O TYR M 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU M 11 " --> pdb=" O GLU M 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG M 96 " --> pdb=" O ARG M 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG M 68 " --> pdb=" O ARG M 96 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'N' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU N 10 " --> pdb=" O ARG N 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE N 20 " --> pdb=" O ALA N 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA N 8 " --> pdb=" O ILE N 20 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'N' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU N 10 " --> pdb=" O ARG N 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE N 20 " --> pdb=" O ALA N 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA N 8 " --> pdb=" O ILE N 20 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N THR N 5 " --> pdb=" O PHE N 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE N 97 " --> pdb=" O THR N 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS N 7 " --> pdb=" O ILE N 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE N 99 " --> pdb=" O LYS N 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR N 9 " --> pdb=" O ILE N 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU N 101 " --> pdb=" O TYR N 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU N 11 " --> pdb=" O GLU N 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARG N 96 " --> pdb=" O ARG N 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG N 68 " --> pdb=" O ARG N 96 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'O' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU O 10 " --> pdb=" O ARG O 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE O 20 " --> pdb=" O ALA O 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA O 8 " --> pdb=" O ILE O 20 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'O' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU O 10 " --> pdb=" O ARG O 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE O 20 " --> pdb=" O ALA O 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA O 8 " --> pdb=" O ILE O 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR O 5 " --> pdb=" O PHE O 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE O 97 " --> pdb=" O THR O 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS O 7 " --> pdb=" O ILE O 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE O 99 " --> pdb=" O LYS O 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR O 9 " --> pdb=" O ILE O 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU O 101 " --> pdb=" O TYR O 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU O 11 " --> pdb=" O GLU O 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG O 96 " --> pdb=" O ARG O 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG O 68 " --> pdb=" O ARG O 96 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'P' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEU P 10 " --> pdb=" O ARG P 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE P 20 " --> pdb=" O ALA P 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA P 8 " --> pdb=" O ILE P 20 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'P' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEU P 10 " --> pdb=" O ARG P 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE P 20 " --> pdb=" O ALA P 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA P 8 " --> pdb=" O ILE P 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR P 5 " --> pdb=" O PHE P 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE P 97 " --> pdb=" O THR P 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS P 7 " --> pdb=" O ILE P 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE P 99 " --> pdb=" O LYS P 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR P 9 " --> pdb=" O ILE P 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU P 101 " --> pdb=" O TYR P 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU P 11 " --> pdb=" O GLU P 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG P 96 " --> pdb=" O ARG P 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG P 68 " --> pdb=" O ARG P 96 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'Q' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU Q 10 " --> pdb=" O ARG Q 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE Q 20 " --> pdb=" O ALA Q 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA Q 8 " --> pdb=" O ILE Q 20 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'Q' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU Q 10 " --> pdb=" O ARG Q 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE Q 20 " --> pdb=" O ALA Q 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA Q 8 " --> pdb=" O ILE Q 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR Q 5 " --> pdb=" O PHE Q 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE Q 97 " --> pdb=" O THR Q 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS Q 7 " --> pdb=" O ILE Q 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE Q 99 " --> pdb=" O LYS Q 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR Q 9 " --> pdb=" O ILE Q 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU Q 101 " --> pdb=" O TYR Q 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU Q 11 " --> pdb=" O GLU Q 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARG Q 96 " --> pdb=" O ARG Q 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG Q 68 " --> pdb=" O ARG Q 96 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'R' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEU R 10 " --> pdb=" O ARG R 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE R 20 " --> pdb=" O ALA R 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA R 8 " --> pdb=" O ILE R 20 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'R' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEU R 10 " --> pdb=" O ARG R 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE R 20 " --> pdb=" O ALA R 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA R 8 " --> pdb=" O ILE R 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR R 5 " --> pdb=" O PHE R 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE R 97 " --> pdb=" O THR R 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS R 7 " --> pdb=" O ILE R 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE R 99 " --> pdb=" O LYS R 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR R 9 " --> pdb=" O ILE R 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU R 101 " --> pdb=" O TYR R 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU R 11 " --> pdb=" O GLU R 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG R 96 " --> pdb=" O ARG R 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG R 68 " --> pdb=" O ARG R 96 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'S' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU S 10 " --> pdb=" O ARG S 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE S 20 " --> pdb=" O ALA S 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA S 8 " --> pdb=" O ILE S 20 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'S' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU S 10 " --> pdb=" O ARG S 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE S 20 " --> pdb=" O ALA S 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA S 8 " --> pdb=" O ILE S 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR S 5 " --> pdb=" O PHE S 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE S 97 " --> pdb=" O THR S 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS S 7 " --> pdb=" O ILE S 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE S 99 " --> pdb=" O LYS S 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR S 9 " --> pdb=" O ILE S 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU S 101 " --> pdb=" O TYR S 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU S 11 " --> pdb=" O GLU S 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG S 96 " --> pdb=" O ARG S 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG S 68 " --> pdb=" O ARG S 96 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'T' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU T 10 " --> pdb=" O ARG T 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE T 20 " --> pdb=" O ALA T 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA T 8 " --> pdb=" O ILE T 20 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'T' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU T 10 " --> pdb=" O ARG T 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE T 20 " --> pdb=" O ALA T 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA T 8 " --> pdb=" O ILE T 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR T 5 " --> pdb=" O PHE T 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILE T 97 " --> pdb=" O THR T 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS T 7 " --> pdb=" O ILE T 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE T 99 " --> pdb=" O LYS T 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR T 9 " --> pdb=" O ILE T 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU T 101 " --> pdb=" O TYR T 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU T 11 " --> pdb=" O GLU T 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARG T 96 " --> pdb=" O ARG T 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG T 68 " --> pdb=" O ARG T 96 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'U' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEU U 10 " --> pdb=" O ARG U 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE U 20 " --> pdb=" O ALA U 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA U 8 " --> pdb=" O ILE U 20 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'U' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEU U 10 " --> pdb=" O ARG U 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE U 20 " --> pdb=" O ALA U 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA U 8 " --> pdb=" O ILE U 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR U 5 " --> pdb=" O PHE U 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE U 97 " --> pdb=" O THR U 5 " (cutoff:3.500A) removed outlier: 6.111A pdb=" N LYS U 7 " --> pdb=" O ILE U 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE U 99 " --> pdb=" O LYS U 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR U 9 " --> pdb=" O ILE U 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU U 101 " --> pdb=" O TYR U 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU U 11 " --> pdb=" O GLU U 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG U 96 " --> pdb=" O ARG U 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG U 68 " --> pdb=" O ARG U 96 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'V' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU V 10 " --> pdb=" O ARG V 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE V 20 " --> pdb=" O ALA V 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA V 8 " --> pdb=" O ILE V 20 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'V' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU V 10 " --> pdb=" O ARG V 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE V 20 " --> pdb=" O ALA V 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA V 8 " --> pdb=" O ILE V 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR V 5 " --> pdb=" O PHE V 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE V 97 " --> pdb=" O THR V 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS V 7 " --> pdb=" O ILE V 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE V 99 " --> pdb=" O LYS V 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR V 9 " --> pdb=" O ILE V 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU V 101 " --> pdb=" O TYR V 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU V 11 " --> pdb=" O GLU V 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARG V 96 " --> pdb=" O ARG V 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG V 68 " --> pdb=" O ARG V 96 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'W' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU W 10 " --> pdb=" O ARG W 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE W 20 " --> pdb=" O ALA W 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA W 8 " --> pdb=" O ILE W 20 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'W' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU W 10 " --> pdb=" O ARG W 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE W 20 " --> pdb=" O ALA W 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA W 8 " --> pdb=" O ILE W 20 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N THR W 5 " --> pdb=" O PHE W 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILE W 97 " --> pdb=" O THR W 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS W 7 " --> pdb=" O ILE W 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE W 99 " --> pdb=" O LYS W 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR W 9 " --> pdb=" O ILE W 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU W 101 " --> pdb=" O TYR W 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU W 11 " --> pdb=" O GLU W 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG W 96 " --> pdb=" O ARG W 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG W 68 " --> pdb=" O ARG W 96 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'X' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU X 10 " --> pdb=" O ARG X 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE X 20 " --> pdb=" O ALA X 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA X 8 " --> pdb=" O ILE X 20 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'X' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU X 10 " --> pdb=" O ARG X 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE X 20 " --> pdb=" O ALA X 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA X 8 " --> pdb=" O ILE X 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR X 5 " --> pdb=" O PHE X 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE X 97 " --> pdb=" O THR X 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS X 7 " --> pdb=" O ILE X 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE X 99 " --> pdb=" O LYS X 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR X 9 " --> pdb=" O ILE X 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU X 101 " --> pdb=" O TYR X 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU X 11 " --> pdb=" O GLU X 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARG X 96 " --> pdb=" O ARG X 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG X 68 " --> pdb=" O ARG X 96 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'Y' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU Y 10 " --> pdb=" O ARG Y 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE Y 20 " --> pdb=" O ALA Y 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA Y 8 " --> pdb=" O ILE Y 20 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'Y' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU Y 10 " --> pdb=" O ARG Y 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE Y 20 " --> pdb=" O ALA Y 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA Y 8 " --> pdb=" O ILE Y 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR Y 5 " --> pdb=" O PHE Y 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE Y 97 " --> pdb=" O THR Y 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS Y 7 " --> pdb=" O ILE Y 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE Y 99 " --> pdb=" O LYS Y 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR Y 9 " --> pdb=" O ILE Y 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU Y 101 " --> pdb=" O TYR Y 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU Y 11 " --> pdb=" O GLU Y 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG Y 96 " --> pdb=" O ARG Y 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG Y 68 " --> pdb=" O ARG Y 96 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'Z' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU Z 10 " --> pdb=" O ARG Z 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE Z 20 " --> pdb=" O ALA Z 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA Z 8 " --> pdb=" O ILE Z 20 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'Z' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU Z 10 " --> pdb=" O ARG Z 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE Z 20 " --> pdb=" O ALA Z 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA Z 8 " --> pdb=" O ILE Z 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR Z 5 " --> pdb=" O PHE Z 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE Z 97 " --> pdb=" O THR Z 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS Z 7 " --> pdb=" O ILE Z 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE Z 99 " --> pdb=" O LYS Z 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR Z 9 " --> pdb=" O ILE Z 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU Z 101 " --> pdb=" O TYR Z 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU Z 11 " --> pdb=" O GLU Z 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG Z 96 " --> pdb=" O ARG Z 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG Z 68 " --> pdb=" O ARG Z 96 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain '0' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU 0 10 " --> pdb=" O ARG 0 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE 0 20 " --> pdb=" O ALA 0 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA 0 8 " --> pdb=" O ILE 0 20 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain '0' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU 0 10 " --> pdb=" O ARG 0 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE 0 20 " --> pdb=" O ALA 0 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA 0 8 " --> pdb=" O ILE 0 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR 0 5 " --> pdb=" O PHE 0 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE 0 97 " --> pdb=" O THR 0 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS 0 7 " --> pdb=" O ILE 0 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE 0 99 " --> pdb=" O LYS 0 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR 0 9 " --> pdb=" O ILE 0 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU 0 101 " --> pdb=" O TYR 0 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU 0 11 " --> pdb=" O GLU 0 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG 0 96 " --> pdb=" O ARG 0 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG 0 68 " --> pdb=" O ARG 0 96 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain '1' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU 1 10 " --> pdb=" O ARG 1 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE 1 20 " --> pdb=" O ALA 1 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA 1 8 " --> pdb=" O ILE 1 20 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain '1' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU 1 10 " --> pdb=" O ARG 1 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE 1 20 " --> pdb=" O ALA 1 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA 1 8 " --> pdb=" O ILE 1 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR 1 5 " --> pdb=" O PHE 1 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE 1 97 " --> pdb=" O THR 1 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS 1 7 " --> pdb=" O ILE 1 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE 1 99 " --> pdb=" O LYS 1 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR 1 9 " --> pdb=" O ILE 1 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU 1 101 " --> pdb=" O TYR 1 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU 1 11 " --> pdb=" O GLU 1 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG 1 96 " --> pdb=" O ARG 1 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG 1 68 " --> pdb=" O ARG 1 96 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain '2' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEU 2 10 " --> pdb=" O ARG 2 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE 2 20 " --> pdb=" O ALA 2 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA 2 8 " --> pdb=" O ILE 2 20 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain '2' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEU 2 10 " --> pdb=" O ARG 2 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE 2 20 " --> pdb=" O ALA 2 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA 2 8 " --> pdb=" O ILE 2 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR 2 5 " --> pdb=" O PHE 2 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE 2 97 " --> pdb=" O THR 2 5 " (cutoff:3.500A) removed outlier: 6.111A pdb=" N LYS 2 7 " --> pdb=" O ILE 2 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE 2 99 " --> pdb=" O LYS 2 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR 2 9 " --> pdb=" O ILE 2 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU 2 101 " --> pdb=" O TYR 2 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU 2 11 " --> pdb=" O GLU 2 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARG 2 96 " --> pdb=" O ARG 2 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG 2 68 " --> pdb=" O ARG 2 96 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain '3' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU 3 10 " --> pdb=" O ARG 3 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE 3 20 " --> pdb=" O ALA 3 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA 3 8 " --> pdb=" O ILE 3 20 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain '3' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU 3 10 " --> pdb=" O ARG 3 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE 3 20 " --> pdb=" O ALA 3 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA 3 8 " --> pdb=" O ILE 3 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR 3 5 " --> pdb=" O PHE 3 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE 3 97 " --> pdb=" O THR 3 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS 3 7 " --> pdb=" O ILE 3 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE 3 99 " --> pdb=" O LYS 3 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR 3 9 " --> pdb=" O ILE 3 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU 3 101 " --> pdb=" O TYR 3 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU 3 11 " --> pdb=" O GLU 3 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG 3 96 " --> pdb=" O ARG 3 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG 3 68 " --> pdb=" O ARG 3 96 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain '4' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU 4 10 " --> pdb=" O ARG 4 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE 4 20 " --> pdb=" O ALA 4 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA 4 8 " --> pdb=" O ILE 4 20 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain '4' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU 4 10 " --> pdb=" O ARG 4 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE 4 20 " --> pdb=" O ALA 4 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA 4 8 " --> pdb=" O ILE 4 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THR 4 5 " --> pdb=" O PHE 4 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE 4 97 " --> pdb=" O THR 4 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS 4 7 " --> pdb=" O ILE 4 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE 4 99 " --> pdb=" O LYS 4 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR 4 9 " --> pdb=" O ILE 4 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU 4 101 " --> pdb=" O TYR 4 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU 4 11 " --> pdb=" O GLU 4 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG 4 96 " --> pdb=" O ARG 4 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG 4 68 " --> pdb=" O ARG 4 96 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain '5' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU 5 10 " --> pdb=" O ARG 5 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE 5 20 " --> pdb=" O ALA 5 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA 5 8 " --> pdb=" O ILE 5 20 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain '5' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU 5 10 " --> pdb=" O ARG 5 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE 5 20 " --> pdb=" O ALA 5 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA 5 8 " --> pdb=" O ILE 5 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR 5 5 " --> pdb=" O PHE 5 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE 5 97 " --> pdb=" O THR 5 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS 5 7 " --> pdb=" O ILE 5 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE 5 99 " --> pdb=" O LYS 5 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR 5 9 " --> pdb=" O ILE 5 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU 5 101 " --> pdb=" O TYR 5 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU 5 11 " --> pdb=" O GLU 5 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG 5 96 " --> pdb=" O ARG 5 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG 5 68 " --> pdb=" O ARG 5 96 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain '6' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU 6 10 " --> pdb=" O ARG 6 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE 6 20 " --> pdb=" O ALA 6 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA 6 8 " --> pdb=" O ILE 6 20 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain '6' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU 6 10 " --> pdb=" O ARG 6 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE 6 20 " --> pdb=" O ALA 6 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA 6 8 " --> pdb=" O ILE 6 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR 6 5 " --> pdb=" O PHE 6 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILE 6 97 " --> pdb=" O THR 6 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS 6 7 " --> pdb=" O ILE 6 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE 6 99 " --> pdb=" O LYS 6 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR 6 9 " --> pdb=" O ILE 6 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU 6 101 " --> pdb=" O TYR 6 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU 6 11 " --> pdb=" O GLU 6 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARG 6 96 " --> pdb=" O ARG 6 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG 6 68 " --> pdb=" O ARG 6 96 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain '7' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU 7 10 " --> pdb=" O ARG 7 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE 7 20 " --> pdb=" O ALA 7 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA 7 8 " --> pdb=" O ILE 7 20 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain '7' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU 7 10 " --> pdb=" O ARG 7 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE 7 20 " --> pdb=" O ALA 7 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA 7 8 " --> pdb=" O ILE 7 20 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N THR 7 5 " --> pdb=" O PHE 7 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE 7 97 " --> pdb=" O THR 7 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS 7 7 " --> pdb=" O ILE 7 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE 7 99 " --> pdb=" O LYS 7 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR 7 9 " --> pdb=" O ILE 7 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU 7 101 " --> pdb=" O TYR 7 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU 7 11 " --> pdb=" O GLU 7 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARG 7 96 " --> pdb=" O ARG 7 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG 7 68 " --> pdb=" O ARG 7 96 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain '8' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU 8 10 " --> pdb=" O ARG 8 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE 8 20 " --> pdb=" O ALA 8 8 " (cutoff:3.500A) removed outlier: 6.682A pdb=" N ALA 8 8 " --> pdb=" O ILE 8 20 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain '8' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU 8 10 " --> pdb=" O ARG 8 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE 8 20 " --> pdb=" O ALA 8 8 " (cutoff:3.500A) removed outlier: 6.682A pdb=" N ALA 8 8 " --> pdb=" O ILE 8 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR 8 5 " --> pdb=" O PHE 8 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILE 8 97 " --> pdb=" O THR 8 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS 8 7 " --> pdb=" O ILE 8 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE 8 99 " --> pdb=" O LYS 8 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR 8 9 " --> pdb=" O ILE 8 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU 8 101 " --> pdb=" O TYR 8 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU 8 11 " --> pdb=" O GLU 8 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG 8 96 " --> pdb=" O ARG 8 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG 8 68 " --> pdb=" O ARG 8 96 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain '9' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU 9 10 " --> pdb=" O ARG 9 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE 9 20 " --> pdb=" O ALA 9 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA 9 8 " --> pdb=" O ILE 9 20 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain '9' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU 9 10 " --> pdb=" O ARG 9 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE 9 20 " --> pdb=" O ALA 9 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA 9 8 " --> pdb=" O ILE 9 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR 9 5 " --> pdb=" O PHE 9 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE 9 97 " --> pdb=" O THR 9 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS 9 7 " --> pdb=" O ILE 9 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE 9 99 " --> pdb=" O LYS 9 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR 9 9 " --> pdb=" O ILE 9 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU 9 101 " --> pdb=" O TYR 9 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU 9 11 " --> pdb=" O GLU 9 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG 9 96 " --> pdb=" O ARG 9 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG 9 68 " --> pdb=" O ARG 9 96 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'a' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU a 10 " --> pdb=" O ARG a 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE a 20 " --> pdb=" O ALA a 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA a 8 " --> pdb=" O ILE a 20 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'a' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU a 10 " --> pdb=" O ARG a 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE a 20 " --> pdb=" O ALA a 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA a 8 " --> pdb=" O ILE a 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR a 5 " --> pdb=" O PHE a 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE a 97 " --> pdb=" O THR a 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS a 7 " --> pdb=" O ILE a 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE a 99 " --> pdb=" O LYS a 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR a 9 " --> pdb=" O ILE a 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU a 101 " --> pdb=" O TYR a 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU a 11 " --> pdb=" O GLU a 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG a 96 " --> pdb=" O ARG a 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG a 68 " --> pdb=" O ARG a 96 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'b' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU b 10 " --> pdb=" O ARG b 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE b 20 " --> pdb=" O ALA b 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA b 8 " --> pdb=" O ILE b 20 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'b' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU b 10 " --> pdb=" O ARG b 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE b 20 " --> pdb=" O ALA b 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA b 8 " --> pdb=" O ILE b 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR b 5 " --> pdb=" O PHE b 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILE b 97 " --> pdb=" O THR b 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS b 7 " --> pdb=" O ILE b 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE b 99 " --> pdb=" O LYS b 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR b 9 " --> pdb=" O ILE b 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU b 101 " --> pdb=" O TYR b 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU b 11 " --> pdb=" O GLU b 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG b 96 " --> pdb=" O ARG b 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG b 68 " --> pdb=" O ARG b 96 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'c' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU c 10 " --> pdb=" O ARG c 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE c 20 " --> pdb=" O ALA c 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA c 8 " --> pdb=" O ILE c 20 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'c' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU c 10 " --> pdb=" O ARG c 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE c 20 " --> pdb=" O ALA c 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA c 8 " --> pdb=" O ILE c 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR c 5 " --> pdb=" O PHE c 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE c 97 " --> pdb=" O THR c 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS c 7 " --> pdb=" O ILE c 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE c 99 " --> pdb=" O LYS c 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR c 9 " --> pdb=" O ILE c 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU c 101 " --> pdb=" O TYR c 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU c 11 " --> pdb=" O GLU c 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARG c 96 " --> pdb=" O ARG c 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG c 68 " --> pdb=" O ARG c 96 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain 'd' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU d 10 " --> pdb=" O ARG d 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE d 20 " --> pdb=" O ALA d 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA d 8 " --> pdb=" O ILE d 20 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 'd' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU d 10 " --> pdb=" O ARG d 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE d 20 " --> pdb=" O ALA d 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA d 8 " --> pdb=" O ILE d 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR d 5 " --> pdb=" O PHE d 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE d 97 " --> pdb=" O THR d 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS d 7 " --> pdb=" O ILE d 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE d 99 " --> pdb=" O LYS d 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR d 9 " --> pdb=" O ILE d 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU d 101 " --> pdb=" O TYR d 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU d 11 " --> pdb=" O GLU d 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG d 96 " --> pdb=" O ARG d 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG d 68 " --> pdb=" O ARG d 96 " (cutoff:3.500A) Processing sheet with id= 81, first strand: chain 'e' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEU e 10 " --> pdb=" O ARG e 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE e 20 " --> pdb=" O ALA e 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA e 8 " --> pdb=" O ILE e 20 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 'e' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEU e 10 " --> pdb=" O ARG e 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE e 20 " --> pdb=" O ALA e 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA e 8 " --> pdb=" O ILE e 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR e 5 " --> pdb=" O PHE e 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE e 97 " --> pdb=" O THR e 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS e 7 " --> pdb=" O ILE e 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE e 99 " --> pdb=" O LYS e 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR e 9 " --> pdb=" O ILE e 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU e 101 " --> pdb=" O TYR e 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU e 11 " --> pdb=" O GLU e 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG e 96 " --> pdb=" O ARG e 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG e 68 " --> pdb=" O ARG e 96 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain 'f' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU f 10 " --> pdb=" O ARG f 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE f 20 " --> pdb=" O ALA f 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA f 8 " --> pdb=" O ILE f 20 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain 'f' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU f 10 " --> pdb=" O ARG f 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE f 20 " --> pdb=" O ALA f 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA f 8 " --> pdb=" O ILE f 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR f 5 " --> pdb=" O PHE f 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE f 97 " --> pdb=" O THR f 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS f 7 " --> pdb=" O ILE f 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE f 99 " --> pdb=" O LYS f 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR f 9 " --> pdb=" O ILE f 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU f 101 " --> pdb=" O TYR f 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU f 11 " --> pdb=" O GLU f 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG f 96 " --> pdb=" O ARG f 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG f 68 " --> pdb=" O ARG f 96 " (cutoff:3.500A) Processing sheet with id= 85, first strand: chain 'g' and resid 17 through 20 removed outlier: 6.741A pdb=" N LEU g 10 " --> pdb=" O ARG g 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE g 20 " --> pdb=" O ALA g 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA g 8 " --> pdb=" O ILE g 20 " (cutoff:3.500A) Processing sheet with id= 86, first strand: chain 'g' and resid 17 through 20 removed outlier: 6.741A pdb=" N LEU g 10 " --> pdb=" O ARG g 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE g 20 " --> pdb=" O ALA g 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA g 8 " --> pdb=" O ILE g 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR g 5 " --> pdb=" O PHE g 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE g 97 " --> pdb=" O THR g 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS g 7 " --> pdb=" O ILE g 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE g 99 " --> pdb=" O LYS g 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR g 9 " --> pdb=" O ILE g 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU g 101 " --> pdb=" O TYR g 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU g 11 " --> pdb=" O GLU g 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARG g 96 " --> pdb=" O ARG g 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG g 68 " --> pdb=" O ARG g 96 " (cutoff:3.500A) Processing sheet with id= 87, first strand: chain 'h' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU h 10 " --> pdb=" O ARG h 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE h 20 " --> pdb=" O ALA h 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA h 8 " --> pdb=" O ILE h 20 " (cutoff:3.500A) Processing sheet with id= 88, first strand: chain 'h' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU h 10 " --> pdb=" O ARG h 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE h 20 " --> pdb=" O ALA h 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA h 8 " --> pdb=" O ILE h 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR h 5 " --> pdb=" O PHE h 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE h 97 " --> pdb=" O THR h 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS h 7 " --> pdb=" O ILE h 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE h 99 " --> pdb=" O LYS h 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR h 9 " --> pdb=" O ILE h 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU h 101 " --> pdb=" O TYR h 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU h 11 " --> pdb=" O GLU h 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARG h 96 " --> pdb=" O ARG h 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG h 68 " --> pdb=" O ARG h 96 " (cutoff:3.500A) Processing sheet with id= 89, first strand: chain 'i' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU i 10 " --> pdb=" O ARG i 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE i 20 " --> pdb=" O ALA i 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA i 8 " --> pdb=" O ILE i 20 " (cutoff:3.500A) Processing sheet with id= 90, first strand: chain 'i' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU i 10 " --> pdb=" O ARG i 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE i 20 " --> pdb=" O ALA i 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA i 8 " --> pdb=" O ILE i 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR i 5 " --> pdb=" O PHE i 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE i 97 " --> pdb=" O THR i 5 " (cutoff:3.500A) removed outlier: 6.111A pdb=" N LYS i 7 " --> pdb=" O ILE i 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE i 99 " --> pdb=" O LYS i 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR i 9 " --> pdb=" O ILE i 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU i 101 " --> pdb=" O TYR i 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU i 11 " --> pdb=" O GLU i 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARG i 96 " --> pdb=" O ARG i 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG i 68 " --> pdb=" O ARG i 96 " (cutoff:3.500A) Processing sheet with id= 91, first strand: chain 'j' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU j 10 " --> pdb=" O ARG j 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE j 20 " --> pdb=" O ALA j 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA j 8 " --> pdb=" O ILE j 20 " (cutoff:3.500A) Processing sheet with id= 92, first strand: chain 'j' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU j 10 " --> pdb=" O ARG j 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE j 20 " --> pdb=" O ALA j 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA j 8 " --> pdb=" O ILE j 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR j 5 " --> pdb=" O PHE j 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE j 97 " --> pdb=" O THR j 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS j 7 " --> pdb=" O ILE j 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE j 99 " --> pdb=" O LYS j 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR j 9 " --> pdb=" O ILE j 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU j 101 " --> pdb=" O TYR j 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU j 11 " --> pdb=" O GLU j 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARG j 96 " --> pdb=" O ARG j 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG j 68 " --> pdb=" O ARG j 96 " (cutoff:3.500A) Processing sheet with id= 93, first strand: chain 'k' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU k 10 " --> pdb=" O ARG k 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE k 20 " --> pdb=" O ALA k 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA k 8 " --> pdb=" O ILE k 20 " (cutoff:3.500A) Processing sheet with id= 94, first strand: chain 'k' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU k 10 " --> pdb=" O ARG k 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE k 20 " --> pdb=" O ALA k 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA k 8 " --> pdb=" O ILE k 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR k 5 " --> pdb=" O PHE k 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE k 97 " --> pdb=" O THR k 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS k 7 " --> pdb=" O ILE k 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE k 99 " --> pdb=" O LYS k 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR k 9 " --> pdb=" O ILE k 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU k 101 " --> pdb=" O TYR k 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU k 11 " --> pdb=" O GLU k 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG k 96 " --> pdb=" O ARG k 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG k 68 " --> pdb=" O ARG k 96 " (cutoff:3.500A) Processing sheet with id= 95, first strand: chain 'l' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU l 10 " --> pdb=" O ARG l 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE l 20 " --> pdb=" O ALA l 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA l 8 " --> pdb=" O ILE l 20 " (cutoff:3.500A) Processing sheet with id= 96, first strand: chain 'l' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU l 10 " --> pdb=" O ARG l 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE l 20 " --> pdb=" O ALA l 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA l 8 " --> pdb=" O ILE l 20 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N THR l 5 " --> pdb=" O PHE l 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILE l 97 " --> pdb=" O THR l 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS l 7 " --> pdb=" O ILE l 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE l 99 " --> pdb=" O LYS l 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR l 9 " --> pdb=" O ILE l 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU l 101 " --> pdb=" O TYR l 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU l 11 " --> pdb=" O GLU l 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARG l 96 " --> pdb=" O ARG l 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG l 68 " --> pdb=" O ARG l 96 " (cutoff:3.500A) Processing sheet with id= 97, first strand: chain 'm' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU m 10 " --> pdb=" O ARG m 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE m 20 " --> pdb=" O ALA m 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA m 8 " --> pdb=" O ILE m 20 " (cutoff:3.500A) Processing sheet with id= 98, first strand: chain 'm' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU m 10 " --> pdb=" O ARG m 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE m 20 " --> pdb=" O ALA m 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA m 8 " --> pdb=" O ILE m 20 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N THR m 5 " --> pdb=" O PHE m 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE m 97 " --> pdb=" O THR m 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS m 7 " --> pdb=" O ILE m 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE m 99 " --> pdb=" O LYS m 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR m 9 " --> pdb=" O ILE m 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU m 101 " --> pdb=" O TYR m 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU m 11 " --> pdb=" O GLU m 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG m 96 " --> pdb=" O ARG m 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG m 68 " --> pdb=" O ARG m 96 " (cutoff:3.500A) Processing sheet with id= 99, first strand: chain 'n' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU n 10 " --> pdb=" O ARG n 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE n 20 " --> pdb=" O ALA n 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA n 8 " --> pdb=" O ILE n 20 " (cutoff:3.500A) Processing sheet with id=100, first strand: chain 'n' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU n 10 " --> pdb=" O ARG n 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE n 20 " --> pdb=" O ALA n 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA n 8 " --> pdb=" O ILE n 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR n 5 " --> pdb=" O PHE n 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILE n 97 " --> pdb=" O THR n 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS n 7 " --> pdb=" O ILE n 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE n 99 " --> pdb=" O LYS n 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR n 9 " --> pdb=" O ILE n 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU n 101 " --> pdb=" O TYR n 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU n 11 " --> pdb=" O GLU n 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG n 96 " --> pdb=" O ARG n 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG n 68 " --> pdb=" O ARG n 96 " (cutoff:3.500A) Processing sheet with id=101, first strand: chain 'o' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU o 10 " --> pdb=" O ARG o 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE o 20 " --> pdb=" O ALA o 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA o 8 " --> pdb=" O ILE o 20 " (cutoff:3.500A) Processing sheet with id=102, first strand: chain 'o' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU o 10 " --> pdb=" O ARG o 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE o 20 " --> pdb=" O ALA o 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA o 8 " --> pdb=" O ILE o 20 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N THR o 5 " --> pdb=" O PHE o 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILE o 97 " --> pdb=" O THR o 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS o 7 " --> pdb=" O ILE o 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE o 99 " --> pdb=" O LYS o 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR o 9 " --> pdb=" O ILE o 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU o 101 " --> pdb=" O TYR o 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU o 11 " --> pdb=" O GLU o 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG o 96 " --> pdb=" O ARG o 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG o 68 " --> pdb=" O ARG o 96 " (cutoff:3.500A) Processing sheet with id=103, first strand: chain 'p' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU p 10 " --> pdb=" O ARG p 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE p 20 " --> pdb=" O ALA p 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA p 8 " --> pdb=" O ILE p 20 " (cutoff:3.500A) Processing sheet with id=104, first strand: chain 'p' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU p 10 " --> pdb=" O ARG p 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE p 20 " --> pdb=" O ALA p 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA p 8 " --> pdb=" O ILE p 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR p 5 " --> pdb=" O PHE p 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE p 97 " --> pdb=" O THR p 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS p 7 " --> pdb=" O ILE p 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE p 99 " --> pdb=" O LYS p 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR p 9 " --> pdb=" O ILE p 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU p 101 " --> pdb=" O TYR p 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU p 11 " --> pdb=" O GLU p 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG p 96 " --> pdb=" O ARG p 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG p 68 " --> pdb=" O ARG p 96 " (cutoff:3.500A) Processing sheet with id=105, first strand: chain 'q' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU q 10 " --> pdb=" O ARG q 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE q 20 " --> pdb=" O ALA q 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA q 8 " --> pdb=" O ILE q 20 " (cutoff:3.500A) Processing sheet with id=106, first strand: chain 'q' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU q 10 " --> pdb=" O ARG q 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE q 20 " --> pdb=" O ALA q 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA q 8 " --> pdb=" O ILE q 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR q 5 " --> pdb=" O PHE q 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE q 97 " --> pdb=" O THR q 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS q 7 " --> pdb=" O ILE q 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE q 99 " --> pdb=" O LYS q 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR q 9 " --> pdb=" O ILE q 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU q 101 " --> pdb=" O TYR q 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU q 11 " --> pdb=" O GLU q 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG q 96 " --> pdb=" O ARG q 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG q 68 " --> pdb=" O ARG q 96 " (cutoff:3.500A) Processing sheet with id=107, first strand: chain 'r' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU r 10 " --> pdb=" O ARG r 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE r 20 " --> pdb=" O ALA r 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA r 8 " --> pdb=" O ILE r 20 " (cutoff:3.500A) Processing sheet with id=108, first strand: chain 'r' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU r 10 " --> pdb=" O ARG r 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE r 20 " --> pdb=" O ALA r 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA r 8 " --> pdb=" O ILE r 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR r 5 " --> pdb=" O PHE r 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE r 97 " --> pdb=" O THR r 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS r 7 " --> pdb=" O ILE r 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE r 99 " --> pdb=" O LYS r 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR r 9 " --> pdb=" O ILE r 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU r 101 " --> pdb=" O TYR r 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU r 11 " --> pdb=" O GLU r 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG r 96 " --> pdb=" O ARG r 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG r 68 " --> pdb=" O ARG r 96 " (cutoff:3.500A) Processing sheet with id=109, first strand: chain 's' and resid 17 through 20 removed outlier: 6.741A pdb=" N LEU s 10 " --> pdb=" O ARG s 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE s 20 " --> pdb=" O ALA s 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA s 8 " --> pdb=" O ILE s 20 " (cutoff:3.500A) Processing sheet with id=110, first strand: chain 's' and resid 17 through 20 removed outlier: 6.741A pdb=" N LEU s 10 " --> pdb=" O ARG s 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE s 20 " --> pdb=" O ALA s 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA s 8 " --> pdb=" O ILE s 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR s 5 " --> pdb=" O PHE s 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILE s 97 " --> pdb=" O THR s 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS s 7 " --> pdb=" O ILE s 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE s 99 " --> pdb=" O LYS s 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR s 9 " --> pdb=" O ILE s 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU s 101 " --> pdb=" O TYR s 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU s 11 " --> pdb=" O GLU s 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG s 96 " --> pdb=" O ARG s 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG s 68 " --> pdb=" O ARG s 96 " (cutoff:3.500A) Processing sheet with id=111, first strand: chain 't' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU t 10 " --> pdb=" O ARG t 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE t 20 " --> pdb=" O ALA t 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA t 8 " --> pdb=" O ILE t 20 " (cutoff:3.500A) Processing sheet with id=112, first strand: chain 't' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU t 10 " --> pdb=" O ARG t 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE t 20 " --> pdb=" O ALA t 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA t 8 " --> pdb=" O ILE t 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR t 5 " --> pdb=" O PHE t 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE t 97 " --> pdb=" O THR t 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS t 7 " --> pdb=" O ILE t 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE t 99 " --> pdb=" O LYS t 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR t 9 " --> pdb=" O ILE t 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU t 101 " --> pdb=" O TYR t 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU t 11 " --> pdb=" O GLU t 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARG t 96 " --> pdb=" O ARG t 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG t 68 " --> pdb=" O ARG t 96 " (cutoff:3.500A) Processing sheet with id=113, first strand: chain 'u' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU u 10 " --> pdb=" O ARG u 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE u 20 " --> pdb=" O ALA u 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA u 8 " --> pdb=" O ILE u 20 " (cutoff:3.500A) Processing sheet with id=114, first strand: chain 'u' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU u 10 " --> pdb=" O ARG u 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE u 20 " --> pdb=" O ALA u 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA u 8 " --> pdb=" O ILE u 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR u 5 " --> pdb=" O PHE u 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE u 97 " --> pdb=" O THR u 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS u 7 " --> pdb=" O ILE u 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE u 99 " --> pdb=" O LYS u 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR u 9 " --> pdb=" O ILE u 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU u 101 " --> pdb=" O TYR u 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU u 11 " --> pdb=" O GLU u 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARG u 96 " --> pdb=" O ARG u 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG u 68 " --> pdb=" O ARG u 96 " (cutoff:3.500A) Processing sheet with id=115, first strand: chain 'v' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU v 10 " --> pdb=" O ARG v 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE v 20 " --> pdb=" O ALA v 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA v 8 " --> pdb=" O ILE v 20 " (cutoff:3.500A) Processing sheet with id=116, first strand: chain 'v' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU v 10 " --> pdb=" O ARG v 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE v 20 " --> pdb=" O ALA v 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA v 8 " --> pdb=" O ILE v 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR v 5 " --> pdb=" O PHE v 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILE v 97 " --> pdb=" O THR v 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS v 7 " --> pdb=" O ILE v 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE v 99 " --> pdb=" O LYS v 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR v 9 " --> pdb=" O ILE v 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU v 101 " --> pdb=" O TYR v 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU v 11 " --> pdb=" O GLU v 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARG v 96 " --> pdb=" O ARG v 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG v 68 " --> pdb=" O ARG v 96 " (cutoff:3.500A) Processing sheet with id=117, first strand: chain 'w' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEU w 10 " --> pdb=" O ARG w 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE w 20 " --> pdb=" O ALA w 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA w 8 " --> pdb=" O ILE w 20 " (cutoff:3.500A) Processing sheet with id=118, first strand: chain 'w' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEU w 10 " --> pdb=" O ARG w 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE w 20 " --> pdb=" O ALA w 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA w 8 " --> pdb=" O ILE w 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR w 5 " --> pdb=" O PHE w 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE w 97 " --> pdb=" O THR w 5 " (cutoff:3.500A) removed outlier: 6.111A pdb=" N LYS w 7 " --> pdb=" O ILE w 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE w 99 " --> pdb=" O LYS w 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR w 9 " --> pdb=" O ILE w 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU w 101 " --> pdb=" O TYR w 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU w 11 " --> pdb=" O GLU w 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARG w 96 " --> pdb=" O ARG w 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG w 68 " --> pdb=" O ARG w 96 " (cutoff:3.500A) Processing sheet with id=119, first strand: chain 'x' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU x 10 " --> pdb=" O ARG x 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE x 20 " --> pdb=" O ALA x 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA x 8 " --> pdb=" O ILE x 20 " (cutoff:3.500A) Processing sheet with id=120, first strand: chain 'x' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU x 10 " --> pdb=" O ARG x 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE x 20 " --> pdb=" O ALA x 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA x 8 " --> pdb=" O ILE x 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR x 5 " --> pdb=" O PHE x 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE x 97 " --> pdb=" O THR x 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS x 7 " --> pdb=" O ILE x 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE x 99 " --> pdb=" O LYS x 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR x 9 " --> pdb=" O ILE x 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU x 101 " --> pdb=" O TYR x 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU x 11 " --> pdb=" O GLU x 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG x 96 " --> pdb=" O ARG x 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG x 68 " --> pdb=" O ARG x 96 " (cutoff:3.500A) Processing sheet with id=121, first strand: chain 'y' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU y 10 " --> pdb=" O ARG y 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE y 20 " --> pdb=" O ALA y 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA y 8 " --> pdb=" O ILE y 20 " (cutoff:3.500A) Processing sheet with id=122, first strand: chain 'y' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU y 10 " --> pdb=" O ARG y 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE y 20 " --> pdb=" O ALA y 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA y 8 " --> pdb=" O ILE y 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR y 5 " --> pdb=" O PHE y 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILE y 97 " --> pdb=" O THR y 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS y 7 " --> pdb=" O ILE y 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILE y 99 " --> pdb=" O LYS y 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR y 9 " --> pdb=" O ILE y 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU y 101 " --> pdb=" O TYR y 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU y 11 " --> pdb=" O GLU y 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARG y 96 " --> pdb=" O ARG y 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG y 68 " --> pdb=" O ARG y 96 " (cutoff:3.500A) Processing sheet with id=123, first strand: chain 'z' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU z 10 " --> pdb=" O ARG z 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE z 20 " --> pdb=" O ALA z 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA z 8 " --> pdb=" O ILE z 20 " (cutoff:3.500A) Processing sheet with id=124, first strand: chain 'z' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEU z 10 " --> pdb=" O ARG z 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE z 20 " --> pdb=" O ALA z 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALA z 8 " --> pdb=" O ILE z 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THR z 5 " --> pdb=" O PHE z 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILE z 97 " --> pdb=" O THR z 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYS z 7 " --> pdb=" O ILE z 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILE z 99 " --> pdb=" O LYS z 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYR z 9 " --> pdb=" O ILE z 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLU z 101 " --> pdb=" O TYR z 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEU z 11 " --> pdb=" O GLU z 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARG z 96 " --> pdb=" O ARG z 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG z 68 " --> pdb=" O ARG z 96 " (cutoff:3.500A) Processing sheet with id=125, first strand: chain 'AA' and resid 17 through 20 removed outlier: 6.741A pdb=" N LEUAA 10 " --> pdb=" O ARGAA 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEAA 20 " --> pdb=" O ALAAA 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAAA 8 " --> pdb=" O ILEAA 20 " (cutoff:3.500A) Processing sheet with id=126, first strand: chain 'AA' and resid 17 through 20 removed outlier: 6.741A pdb=" N LEUAA 10 " --> pdb=" O ARGAA 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEAA 20 " --> pdb=" O ALAAA 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAAA 8 " --> pdb=" O ILEAA 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRAA 5 " --> pdb=" O PHEAA 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILEAA 97 " --> pdb=" O THRAA 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSAA 7 " --> pdb=" O ILEAA 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILEAA 99 " --> pdb=" O LYSAA 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRAA 9 " --> pdb=" O ILEAA 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUAA 101 " --> pdb=" O TYRAA 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUAA 11 " --> pdb=" O GLUAA 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARGAA 96 " --> pdb=" O ARGAA 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGAA 68 " --> pdb=" O ARGAA 96 " (cutoff:3.500A) Processing sheet with id=127, first strand: chain 'AB' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAB 10 " --> pdb=" O ARGAB 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEAB 20 " --> pdb=" O ALAAB 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALAAB 8 " --> pdb=" O ILEAB 20 " (cutoff:3.500A) Processing sheet with id=128, first strand: chain 'AB' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAB 10 " --> pdb=" O ARGAB 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEAB 20 " --> pdb=" O ALAAB 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALAAB 8 " --> pdb=" O ILEAB 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRAB 5 " --> pdb=" O PHEAB 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILEAB 97 " --> pdb=" O THRAB 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSAB 7 " --> pdb=" O ILEAB 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILEAB 99 " --> pdb=" O LYSAB 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRAB 9 " --> pdb=" O ILEAB 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUAB 101 " --> pdb=" O TYRAB 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUAB 11 " --> pdb=" O GLUAB 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARGAB 96 " --> pdb=" O ARGAB 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGAB 68 " --> pdb=" O ARGAB 96 " (cutoff:3.500A) Processing sheet with id=129, first strand: chain 'AC' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAC 10 " --> pdb=" O ARGAC 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEAC 20 " --> pdb=" O ALAAC 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAAC 8 " --> pdb=" O ILEAC 20 " (cutoff:3.500A) Processing sheet with id=130, first strand: chain 'AC' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAC 10 " --> pdb=" O ARGAC 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEAC 20 " --> pdb=" O ALAAC 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAAC 8 " --> pdb=" O ILEAC 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRAC 5 " --> pdb=" O PHEAC 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILEAC 97 " --> pdb=" O THRAC 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSAC 7 " --> pdb=" O ILEAC 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILEAC 99 " --> pdb=" O LYSAC 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRAC 9 " --> pdb=" O ILEAC 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUAC 101 " --> pdb=" O TYRAC 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUAC 11 " --> pdb=" O GLUAC 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARGAC 96 " --> pdb=" O ARGAC 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGAC 68 " --> pdb=" O ARGAC 96 " (cutoff:3.500A) Processing sheet with id=131, first strand: chain 'AD' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAD 10 " --> pdb=" O ARGAD 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEAD 20 " --> pdb=" O ALAAD 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALAAD 8 " --> pdb=" O ILEAD 20 " (cutoff:3.500A) Processing sheet with id=132, first strand: chain 'AD' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAD 10 " --> pdb=" O ARGAD 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEAD 20 " --> pdb=" O ALAAD 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALAAD 8 " --> pdb=" O ILEAD 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRAD 5 " --> pdb=" O PHEAD 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILEAD 97 " --> pdb=" O THRAD 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSAD 7 " --> pdb=" O ILEAD 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILEAD 99 " --> pdb=" O LYSAD 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRAD 9 " --> pdb=" O ILEAD 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUAD 101 " --> pdb=" O TYRAD 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUAD 11 " --> pdb=" O GLUAD 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARGAD 96 " --> pdb=" O ARGAD 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGAD 68 " --> pdb=" O ARGAD 96 " (cutoff:3.500A) Processing sheet with id=133, first strand: chain 'AE' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAE 10 " --> pdb=" O ARGAE 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEAE 20 " --> pdb=" O ALAAE 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAAE 8 " --> pdb=" O ILEAE 20 " (cutoff:3.500A) Processing sheet with id=134, first strand: chain 'AE' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAE 10 " --> pdb=" O ARGAE 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEAE 20 " --> pdb=" O ALAAE 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAAE 8 " --> pdb=" O ILEAE 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRAE 5 " --> pdb=" O PHEAE 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILEAE 97 " --> pdb=" O THRAE 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSAE 7 " --> pdb=" O ILEAE 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILEAE 99 " --> pdb=" O LYSAE 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRAE 9 " --> pdb=" O ILEAE 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUAE 101 " --> pdb=" O TYRAE 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUAE 11 " --> pdb=" O GLUAE 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARGAE 96 " --> pdb=" O ARGAE 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGAE 68 " --> pdb=" O ARGAE 96 " (cutoff:3.500A) Processing sheet with id=135, first strand: chain 'AF' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAF 10 " --> pdb=" O ARGAF 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEAF 20 " --> pdb=" O ALAAF 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAAF 8 " --> pdb=" O ILEAF 20 " (cutoff:3.500A) Processing sheet with id=136, first strand: chain 'AF' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAF 10 " --> pdb=" O ARGAF 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEAF 20 " --> pdb=" O ALAAF 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAAF 8 " --> pdb=" O ILEAF 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRAF 5 " --> pdb=" O PHEAF 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILEAF 97 " --> pdb=" O THRAF 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSAF 7 " --> pdb=" O ILEAF 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILEAF 99 " --> pdb=" O LYSAF 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRAF 9 " --> pdb=" O ILEAF 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUAF 101 " --> pdb=" O TYRAF 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUAF 11 " --> pdb=" O GLUAF 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARGAF 96 " --> pdb=" O ARGAF 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGAF 68 " --> pdb=" O ARGAF 96 " (cutoff:3.500A) Processing sheet with id=137, first strand: chain 'AG' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAG 10 " --> pdb=" O ARGAG 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEAG 20 " --> pdb=" O ALAAG 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAAG 8 " --> pdb=" O ILEAG 20 " (cutoff:3.500A) Processing sheet with id=138, first strand: chain 'AG' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAG 10 " --> pdb=" O ARGAG 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEAG 20 " --> pdb=" O ALAAG 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAAG 8 " --> pdb=" O ILEAG 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THRAG 5 " --> pdb=" O PHEAG 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILEAG 97 " --> pdb=" O THRAG 5 " (cutoff:3.500A) removed outlier: 6.111A pdb=" N LYSAG 7 " --> pdb=" O ILEAG 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILEAG 99 " --> pdb=" O LYSAG 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRAG 9 " --> pdb=" O ILEAG 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUAG 101 " --> pdb=" O TYRAG 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUAG 11 " --> pdb=" O GLUAG 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARGAG 96 " --> pdb=" O ARGAG 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGAG 68 " --> pdb=" O ARGAG 96 " (cutoff:3.500A) Processing sheet with id=139, first strand: chain 'AH' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEUAH 10 " --> pdb=" O ARGAH 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEAH 20 " --> pdb=" O ALAAH 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAAH 8 " --> pdb=" O ILEAH 20 " (cutoff:3.500A) Processing sheet with id=140, first strand: chain 'AH' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEUAH 10 " --> pdb=" O ARGAH 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEAH 20 " --> pdb=" O ALAAH 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAAH 8 " --> pdb=" O ILEAH 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRAH 5 " --> pdb=" O PHEAH 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILEAH 97 " --> pdb=" O THRAH 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSAH 7 " --> pdb=" O ILEAH 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILEAH 99 " --> pdb=" O LYSAH 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRAH 9 " --> pdb=" O ILEAH 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUAH 101 " --> pdb=" O TYRAH 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUAH 11 " --> pdb=" O GLUAH 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARGAH 96 " --> pdb=" O ARGAH 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARGAH 68 " --> pdb=" O ARGAH 96 " (cutoff:3.500A) Processing sheet with id=141, first strand: chain 'AI' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAI 10 " --> pdb=" O ARGAI 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEAI 20 " --> pdb=" O ALAAI 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAAI 8 " --> pdb=" O ILEAI 20 " (cutoff:3.500A) Processing sheet with id=142, first strand: chain 'AI' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAI 10 " --> pdb=" O ARGAI 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEAI 20 " --> pdb=" O ALAAI 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAAI 8 " --> pdb=" O ILEAI 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRAI 5 " --> pdb=" O PHEAI 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILEAI 97 " --> pdb=" O THRAI 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSAI 7 " --> pdb=" O ILEAI 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILEAI 99 " --> pdb=" O LYSAI 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRAI 9 " --> pdb=" O ILEAI 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUAI 101 " --> pdb=" O TYRAI 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUAI 11 " --> pdb=" O GLUAI 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARGAI 96 " --> pdb=" O ARGAI 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARGAI 68 " --> pdb=" O ARGAI 96 " (cutoff:3.500A) Processing sheet with id=143, first strand: chain 'AJ' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEUAJ 10 " --> pdb=" O ARGAJ 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEAJ 20 " --> pdb=" O ALAAJ 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAAJ 8 " --> pdb=" O ILEAJ 20 " (cutoff:3.500A) Processing sheet with id=144, first strand: chain 'AJ' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEUAJ 10 " --> pdb=" O ARGAJ 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEAJ 20 " --> pdb=" O ALAAJ 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAAJ 8 " --> pdb=" O ILEAJ 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THRAJ 5 " --> pdb=" O PHEAJ 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILEAJ 97 " --> pdb=" O THRAJ 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSAJ 7 " --> pdb=" O ILEAJ 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILEAJ 99 " --> pdb=" O LYSAJ 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRAJ 9 " --> pdb=" O ILEAJ 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUAJ 101 " --> pdb=" O TYRAJ 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUAJ 11 " --> pdb=" O GLUAJ 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARGAJ 96 " --> pdb=" O ARGAJ 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGAJ 68 " --> pdb=" O ARGAJ 96 " (cutoff:3.500A) Processing sheet with id=145, first strand: chain 'AK' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAK 10 " --> pdb=" O ARGAK 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEAK 20 " --> pdb=" O ALAAK 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAAK 8 " --> pdb=" O ILEAK 20 " (cutoff:3.500A) Processing sheet with id=146, first strand: chain 'AK' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAK 10 " --> pdb=" O ARGAK 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEAK 20 " --> pdb=" O ALAAK 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAAK 8 " --> pdb=" O ILEAK 20 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N THRAK 5 " --> pdb=" O PHEAK 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILEAK 97 " --> pdb=" O THRAK 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSAK 7 " --> pdb=" O ILEAK 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILEAK 99 " --> pdb=" O LYSAK 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRAK 9 " --> pdb=" O ILEAK 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUAK 101 " --> pdb=" O TYRAK 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUAK 11 " --> pdb=" O GLUAK 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARGAK 96 " --> pdb=" O ARGAK 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGAK 68 " --> pdb=" O ARGAK 96 " (cutoff:3.500A) Processing sheet with id=147, first strand: chain 'AL' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAL 10 " --> pdb=" O ARGAL 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEAL 20 " --> pdb=" O ALAAL 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAAL 8 " --> pdb=" O ILEAL 20 " (cutoff:3.500A) Processing sheet with id=148, first strand: chain 'AL' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAL 10 " --> pdb=" O ARGAL 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEAL 20 " --> pdb=" O ALAAL 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAAL 8 " --> pdb=" O ILEAL 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRAL 5 " --> pdb=" O PHEAL 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILEAL 97 " --> pdb=" O THRAL 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSAL 7 " --> pdb=" O ILEAL 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILEAL 99 " --> pdb=" O LYSAL 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRAL 9 " --> pdb=" O ILEAL 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUAL 101 " --> pdb=" O TYRAL 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUAL 11 " --> pdb=" O GLUAL 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARGAL 96 " --> pdb=" O ARGAL 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARGAL 68 " --> pdb=" O ARGAL 96 " (cutoff:3.500A) Processing sheet with id=149, first strand: chain 'AM' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEUAM 10 " --> pdb=" O ARGAM 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEAM 20 " --> pdb=" O ALAAM 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAAM 8 " --> pdb=" O ILEAM 20 " (cutoff:3.500A) Processing sheet with id=150, first strand: chain 'AM' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEUAM 10 " --> pdb=" O ARGAM 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEAM 20 " --> pdb=" O ALAAM 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAAM 8 " --> pdb=" O ILEAM 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRAM 5 " --> pdb=" O PHEAM 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILEAM 97 " --> pdb=" O THRAM 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSAM 7 " --> pdb=" O ILEAM 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILEAM 99 " --> pdb=" O LYSAM 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRAM 9 " --> pdb=" O ILEAM 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUAM 101 " --> pdb=" O TYRAM 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUAM 11 " --> pdb=" O GLUAM 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARGAM 96 " --> pdb=" O ARGAM 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGAM 68 " --> pdb=" O ARGAM 96 " (cutoff:3.500A) Processing sheet with id=151, first strand: chain 'AN' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAN 10 " --> pdb=" O ARGAN 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEAN 20 " --> pdb=" O ALAAN 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAAN 8 " --> pdb=" O ILEAN 20 " (cutoff:3.500A) Processing sheet with id=152, first strand: chain 'AN' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAN 10 " --> pdb=" O ARGAN 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEAN 20 " --> pdb=" O ALAAN 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAAN 8 " --> pdb=" O ILEAN 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRAN 5 " --> pdb=" O PHEAN 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILEAN 97 " --> pdb=" O THRAN 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSAN 7 " --> pdb=" O ILEAN 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILEAN 99 " --> pdb=" O LYSAN 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRAN 9 " --> pdb=" O ILEAN 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUAN 101 " --> pdb=" O TYRAN 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUAN 11 " --> pdb=" O GLUAN 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARGAN 96 " --> pdb=" O ARGAN 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARGAN 68 " --> pdb=" O ARGAN 96 " (cutoff:3.500A) Processing sheet with id=153, first strand: chain 'AO' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEUAO 10 " --> pdb=" O ARGAO 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEAO 20 " --> pdb=" O ALAAO 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAAO 8 " --> pdb=" O ILEAO 20 " (cutoff:3.500A) Processing sheet with id=154, first strand: chain 'AO' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEUAO 10 " --> pdb=" O ARGAO 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEAO 20 " --> pdb=" O ALAAO 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAAO 8 " --> pdb=" O ILEAO 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRAO 5 " --> pdb=" O PHEAO 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILEAO 97 " --> pdb=" O THRAO 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSAO 7 " --> pdb=" O ILEAO 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILEAO 99 " --> pdb=" O LYSAO 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRAO 9 " --> pdb=" O ILEAO 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUAO 101 " --> pdb=" O TYRAO 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUAO 11 " --> pdb=" O GLUAO 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARGAO 96 " --> pdb=" O ARGAO 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARGAO 68 " --> pdb=" O ARGAO 96 " (cutoff:3.500A) Processing sheet with id=155, first strand: chain 'AP' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAP 10 " --> pdb=" O ARGAP 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEAP 20 " --> pdb=" O ALAAP 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALAAP 8 " --> pdb=" O ILEAP 20 " (cutoff:3.500A) Processing sheet with id=156, first strand: chain 'AP' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAP 10 " --> pdb=" O ARGAP 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEAP 20 " --> pdb=" O ALAAP 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALAAP 8 " --> pdb=" O ILEAP 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRAP 5 " --> pdb=" O PHEAP 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILEAP 97 " --> pdb=" O THRAP 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSAP 7 " --> pdb=" O ILEAP 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILEAP 99 " --> pdb=" O LYSAP 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRAP 9 " --> pdb=" O ILEAP 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUAP 101 " --> pdb=" O TYRAP 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUAP 11 " --> pdb=" O GLUAP 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARGAP 96 " --> pdb=" O ARGAP 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGAP 68 " --> pdb=" O ARGAP 96 " (cutoff:3.500A) Processing sheet with id=157, first strand: chain 'AQ' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAQ 10 " --> pdb=" O ARGAQ 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEAQ 20 " --> pdb=" O ALAAQ 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAAQ 8 " --> pdb=" O ILEAQ 20 " (cutoff:3.500A) Processing sheet with id=158, first strand: chain 'AQ' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAQ 10 " --> pdb=" O ARGAQ 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEAQ 20 " --> pdb=" O ALAAQ 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAAQ 8 " --> pdb=" O ILEAQ 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THRAQ 5 " --> pdb=" O PHEAQ 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILEAQ 97 " --> pdb=" O THRAQ 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSAQ 7 " --> pdb=" O ILEAQ 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILEAQ 99 " --> pdb=" O LYSAQ 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRAQ 9 " --> pdb=" O ILEAQ 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUAQ 101 " --> pdb=" O TYRAQ 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUAQ 11 " --> pdb=" O GLUAQ 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARGAQ 96 " --> pdb=" O ARGAQ 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGAQ 68 " --> pdb=" O ARGAQ 96 " (cutoff:3.500A) Processing sheet with id=159, first strand: chain 'AR' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEUAR 10 " --> pdb=" O ARGAR 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEAR 20 " --> pdb=" O ALAAR 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAAR 8 " --> pdb=" O ILEAR 20 " (cutoff:3.500A) Processing sheet with id=160, first strand: chain 'AR' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEUAR 10 " --> pdb=" O ARGAR 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEAR 20 " --> pdb=" O ALAAR 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAAR 8 " --> pdb=" O ILEAR 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRAR 5 " --> pdb=" O PHEAR 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILEAR 97 " --> pdb=" O THRAR 5 " (cutoff:3.500A) removed outlier: 6.111A pdb=" N LYSAR 7 " --> pdb=" O ILEAR 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILEAR 99 " --> pdb=" O LYSAR 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRAR 9 " --> pdb=" O ILEAR 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUAR 101 " --> pdb=" O TYRAR 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUAR 11 " --> pdb=" O GLUAR 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARGAR 96 " --> pdb=" O ARGAR 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARGAR 68 " --> pdb=" O ARGAR 96 " (cutoff:3.500A) Processing sheet with id=161, first strand: chain 'AS' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAS 10 " --> pdb=" O ARGAS 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEAS 20 " --> pdb=" O ALAAS 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALAAS 8 " --> pdb=" O ILEAS 20 " (cutoff:3.500A) Processing sheet with id=162, first strand: chain 'AS' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAS 10 " --> pdb=" O ARGAS 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEAS 20 " --> pdb=" O ALAAS 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALAAS 8 " --> pdb=" O ILEAS 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRAS 5 " --> pdb=" O PHEAS 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILEAS 97 " --> pdb=" O THRAS 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSAS 7 " --> pdb=" O ILEAS 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILEAS 99 " --> pdb=" O LYSAS 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRAS 9 " --> pdb=" O ILEAS 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUAS 101 " --> pdb=" O TYRAS 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUAS 11 " --> pdb=" O GLUAS 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARGAS 96 " --> pdb=" O ARGAS 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGAS 68 " --> pdb=" O ARGAS 96 " (cutoff:3.500A) Processing sheet with id=163, first strand: chain 'AT' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAT 10 " --> pdb=" O ARGAT 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEAT 20 " --> pdb=" O ALAAT 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAAT 8 " --> pdb=" O ILEAT 20 " (cutoff:3.500A) Processing sheet with id=164, first strand: chain 'AT' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAT 10 " --> pdb=" O ARGAT 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEAT 20 " --> pdb=" O ALAAT 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAAT 8 " --> pdb=" O ILEAT 20 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N THRAT 5 " --> pdb=" O PHEAT 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILEAT 97 " --> pdb=" O THRAT 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSAT 7 " --> pdb=" O ILEAT 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILEAT 99 " --> pdb=" O LYSAT 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRAT 9 " --> pdb=" O ILEAT 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUAT 101 " --> pdb=" O TYRAT 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUAT 11 " --> pdb=" O GLUAT 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARGAT 96 " --> pdb=" O ARGAT 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARGAT 68 " --> pdb=" O ARGAT 96 " (cutoff:3.500A) Processing sheet with id=165, first strand: chain 'AU' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAU 10 " --> pdb=" O ARGAU 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEAU 20 " --> pdb=" O ALAAU 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAAU 8 " --> pdb=" O ILEAU 20 " (cutoff:3.500A) Processing sheet with id=166, first strand: chain 'AU' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAU 10 " --> pdb=" O ARGAU 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEAU 20 " --> pdb=" O ALAAU 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAAU 8 " --> pdb=" O ILEAU 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRAU 5 " --> pdb=" O PHEAU 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILEAU 97 " --> pdb=" O THRAU 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSAU 7 " --> pdb=" O ILEAU 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILEAU 99 " --> pdb=" O LYSAU 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRAU 9 " --> pdb=" O ILEAU 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUAU 101 " --> pdb=" O TYRAU 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUAU 11 " --> pdb=" O GLUAU 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARGAU 96 " --> pdb=" O ARGAU 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARGAU 68 " --> pdb=" O ARGAU 96 " (cutoff:3.500A) Processing sheet with id=167, first strand: chain 'AV' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAV 10 " --> pdb=" O ARGAV 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEAV 20 " --> pdb=" O ALAAV 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAAV 8 " --> pdb=" O ILEAV 20 " (cutoff:3.500A) Processing sheet with id=168, first strand: chain 'AV' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAV 10 " --> pdb=" O ARGAV 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEAV 20 " --> pdb=" O ALAAV 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAAV 8 " --> pdb=" O ILEAV 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRAV 5 " --> pdb=" O PHEAV 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILEAV 97 " --> pdb=" O THRAV 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSAV 7 " --> pdb=" O ILEAV 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILEAV 99 " --> pdb=" O LYSAV 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRAV 9 " --> pdb=" O ILEAV 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUAV 101 " --> pdb=" O TYRAV 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUAV 11 " --> pdb=" O GLUAV 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARGAV 96 " --> pdb=" O ARGAV 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARGAV 68 " --> pdb=" O ARGAV 96 " (cutoff:3.500A) Processing sheet with id=169, first strand: chain 'AW' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAW 10 " --> pdb=" O ARGAW 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEAW 20 " --> pdb=" O ALAAW 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAAW 8 " --> pdb=" O ILEAW 20 " (cutoff:3.500A) Processing sheet with id=170, first strand: chain 'AW' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAW 10 " --> pdb=" O ARGAW 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEAW 20 " --> pdb=" O ALAAW 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAAW 8 " --> pdb=" O ILEAW 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRAW 5 " --> pdb=" O PHEAW 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILEAW 97 " --> pdb=" O THRAW 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSAW 7 " --> pdb=" O ILEAW 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILEAW 99 " --> pdb=" O LYSAW 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRAW 9 " --> pdb=" O ILEAW 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUAW 101 " --> pdb=" O TYRAW 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUAW 11 " --> pdb=" O GLUAW 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARGAW 96 " --> pdb=" O ARGAW 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARGAW 68 " --> pdb=" O ARGAW 96 " (cutoff:3.500A) Processing sheet with id=171, first strand: chain 'AX' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAX 10 " --> pdb=" O ARGAX 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEAX 20 " --> pdb=" O ALAAX 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAAX 8 " --> pdb=" O ILEAX 20 " (cutoff:3.500A) Processing sheet with id=172, first strand: chain 'AX' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAX 10 " --> pdb=" O ARGAX 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEAX 20 " --> pdb=" O ALAAX 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAAX 8 " --> pdb=" O ILEAX 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRAX 5 " --> pdb=" O PHEAX 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILEAX 97 " --> pdb=" O THRAX 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSAX 7 " --> pdb=" O ILEAX 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILEAX 99 " --> pdb=" O LYSAX 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRAX 9 " --> pdb=" O ILEAX 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUAX 101 " --> pdb=" O TYRAX 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUAX 11 " --> pdb=" O GLUAX 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARGAX 96 " --> pdb=" O ARGAX 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGAX 68 " --> pdb=" O ARGAX 96 " (cutoff:3.500A) Processing sheet with id=173, first strand: chain 'AY' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAY 10 " --> pdb=" O ARGAY 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEAY 20 " --> pdb=" O ALAAY 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAAY 8 " --> pdb=" O ILEAY 20 " (cutoff:3.500A) Processing sheet with id=174, first strand: chain 'AY' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUAY 10 " --> pdb=" O ARGAY 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEAY 20 " --> pdb=" O ALAAY 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAAY 8 " --> pdb=" O ILEAY 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THRAY 5 " --> pdb=" O PHEAY 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILEAY 97 " --> pdb=" O THRAY 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSAY 7 " --> pdb=" O ILEAY 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILEAY 99 " --> pdb=" O LYSAY 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRAY 9 " --> pdb=" O ILEAY 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUAY 101 " --> pdb=" O TYRAY 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUAY 11 " --> pdb=" O GLUAY 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARGAY 96 " --> pdb=" O ARGAY 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARGAY 68 " --> pdb=" O ARGAY 96 " (cutoff:3.500A) Processing sheet with id=175, first strand: chain 'AZ' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEUAZ 10 " --> pdb=" O ARGAZ 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEAZ 20 " --> pdb=" O ALAAZ 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALAAZ 8 " --> pdb=" O ILEAZ 20 " (cutoff:3.500A) Processing sheet with id=176, first strand: chain 'AZ' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEUAZ 10 " --> pdb=" O ARGAZ 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEAZ 20 " --> pdb=" O ALAAZ 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALAAZ 8 " --> pdb=" O ILEAZ 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRAZ 5 " --> pdb=" O PHEAZ 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILEAZ 97 " --> pdb=" O THRAZ 5 " (cutoff:3.500A) removed outlier: 6.111A pdb=" N LYSAZ 7 " --> pdb=" O ILEAZ 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILEAZ 99 " --> pdb=" O LYSAZ 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRAZ 9 " --> pdb=" O ILEAZ 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUAZ 101 " --> pdb=" O TYRAZ 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUAZ 11 " --> pdb=" O GLUAZ 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARGAZ 96 " --> pdb=" O ARGAZ 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARGAZ 68 " --> pdb=" O ARGAZ 96 " (cutoff:3.500A) Processing sheet with id=177, first strand: chain 'A0' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUA0 10 " --> pdb=" O ARGA0 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEA0 20 " --> pdb=" O ALAA0 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAA0 8 " --> pdb=" O ILEA0 20 " (cutoff:3.500A) Processing sheet with id=178, first strand: chain 'A0' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUA0 10 " --> pdb=" O ARGA0 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEA0 20 " --> pdb=" O ALAA0 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAA0 8 " --> pdb=" O ILEA0 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRA0 5 " --> pdb=" O PHEA0 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILEA0 97 " --> pdb=" O THRA0 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSA0 7 " --> pdb=" O ILEA0 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILEA0 99 " --> pdb=" O LYSA0 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRA0 9 " --> pdb=" O ILEA0 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUA0 101 " --> pdb=" O TYRA0 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUA0 11 " --> pdb=" O GLUA0 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARGA0 96 " --> pdb=" O ARGA0 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARGA0 68 " --> pdb=" O ARGA0 96 " (cutoff:3.500A) Processing sheet with id=179, first strand: chain 'A1' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUA1 10 " --> pdb=" O ARGA1 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEA1 20 " --> pdb=" O ALAA1 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAA1 8 " --> pdb=" O ILEA1 20 " (cutoff:3.500A) Processing sheet with id=180, first strand: chain 'A1' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUA1 10 " --> pdb=" O ARGA1 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEA1 20 " --> pdb=" O ALAA1 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAA1 8 " --> pdb=" O ILEA1 20 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N THRA1 5 " --> pdb=" O PHEA1 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILEA1 97 " --> pdb=" O THRA1 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSA1 7 " --> pdb=" O ILEA1 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILEA1 99 " --> pdb=" O LYSA1 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRA1 9 " --> pdb=" O ILEA1 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUA1 101 " --> pdb=" O TYRA1 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUA1 11 " --> pdb=" O GLUA1 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARGA1 96 " --> pdb=" O ARGA1 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARGA1 68 " --> pdb=" O ARGA1 96 " (cutoff:3.500A) Processing sheet with id=181, first strand: chain 'A2' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUA2 10 " --> pdb=" O ARGA2 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEA2 20 " --> pdb=" O ALAA2 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAA2 8 " --> pdb=" O ILEA2 20 " (cutoff:3.500A) Processing sheet with id=182, first strand: chain 'A2' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUA2 10 " --> pdb=" O ARGA2 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEA2 20 " --> pdb=" O ALAA2 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAA2 8 " --> pdb=" O ILEA2 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRA2 5 " --> pdb=" O PHEA2 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILEA2 97 " --> pdb=" O THRA2 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSA2 7 " --> pdb=" O ILEA2 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILEA2 99 " --> pdb=" O LYSA2 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRA2 9 " --> pdb=" O ILEA2 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUA2 101 " --> pdb=" O TYRA2 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUA2 11 " --> pdb=" O GLUA2 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARGA2 96 " --> pdb=" O ARGA2 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGA2 68 " --> pdb=" O ARGA2 96 " (cutoff:3.500A) Processing sheet with id=183, first strand: chain 'A3' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUA3 10 " --> pdb=" O ARGA3 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEA3 20 " --> pdb=" O ALAA3 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALAA3 8 " --> pdb=" O ILEA3 20 " (cutoff:3.500A) Processing sheet with id=184, first strand: chain 'A3' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUA3 10 " --> pdb=" O ARGA3 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEA3 20 " --> pdb=" O ALAA3 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALAA3 8 " --> pdb=" O ILEA3 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRA3 5 " --> pdb=" O PHEA3 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILEA3 97 " --> pdb=" O THRA3 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSA3 7 " --> pdb=" O ILEA3 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILEA3 99 " --> pdb=" O LYSA3 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRA3 9 " --> pdb=" O ILEA3 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUA3 101 " --> pdb=" O TYRA3 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUA3 11 " --> pdb=" O GLUA3 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARGA3 96 " --> pdb=" O ARGA3 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARGA3 68 " --> pdb=" O ARGA3 96 " (cutoff:3.500A) Processing sheet with id=185, first strand: chain 'A4' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUA4 10 " --> pdb=" O ARGA4 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEA4 20 " --> pdb=" O ALAA4 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAA4 8 " --> pdb=" O ILEA4 20 " (cutoff:3.500A) Processing sheet with id=186, first strand: chain 'A4' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUA4 10 " --> pdb=" O ARGA4 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEA4 20 " --> pdb=" O ALAA4 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAA4 8 " --> pdb=" O ILEA4 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRA4 5 " --> pdb=" O PHEA4 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILEA4 97 " --> pdb=" O THRA4 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSA4 7 " --> pdb=" O ILEA4 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILEA4 99 " --> pdb=" O LYSA4 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRA4 9 " --> pdb=" O ILEA4 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUA4 101 " --> pdb=" O TYRA4 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUA4 11 " --> pdb=" O GLUA4 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARGA4 96 " --> pdb=" O ARGA4 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGA4 68 " --> pdb=" O ARGA4 96 " (cutoff:3.500A) Processing sheet with id=187, first strand: chain 'A5' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUA5 10 " --> pdb=" O ARGA5 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEA5 20 " --> pdb=" O ALAA5 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAA5 8 " --> pdb=" O ILEA5 20 " (cutoff:3.500A) Processing sheet with id=188, first strand: chain 'A5' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUA5 10 " --> pdb=" O ARGA5 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEA5 20 " --> pdb=" O ALAA5 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAA5 8 " --> pdb=" O ILEA5 20 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N THRA5 5 " --> pdb=" O PHEA5 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILEA5 97 " --> pdb=" O THRA5 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSA5 7 " --> pdb=" O ILEA5 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILEA5 99 " --> pdb=" O LYSA5 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRA5 9 " --> pdb=" O ILEA5 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUA5 101 " --> pdb=" O TYRA5 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUA5 11 " --> pdb=" O GLUA5 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARGA5 96 " --> pdb=" O ARGA5 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGA5 68 " --> pdb=" O ARGA5 96 " (cutoff:3.500A) Processing sheet with id=189, first strand: chain 'A6' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUA6 10 " --> pdb=" O ARGA6 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEA6 20 " --> pdb=" O ALAA6 8 " (cutoff:3.500A) removed outlier: 6.682A pdb=" N ALAA6 8 " --> pdb=" O ILEA6 20 " (cutoff:3.500A) Processing sheet with id=190, first strand: chain 'A6' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUA6 10 " --> pdb=" O ARGA6 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEA6 20 " --> pdb=" O ALAA6 8 " (cutoff:3.500A) removed outlier: 6.682A pdb=" N ALAA6 8 " --> pdb=" O ILEA6 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRA6 5 " --> pdb=" O PHEA6 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILEA6 97 " --> pdb=" O THRA6 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSA6 7 " --> pdb=" O ILEA6 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILEA6 99 " --> pdb=" O LYSA6 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRA6 9 " --> pdb=" O ILEA6 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUA6 101 " --> pdb=" O TYRA6 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUA6 11 " --> pdb=" O GLUA6 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARGA6 96 " --> pdb=" O ARGA6 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGA6 68 " --> pdb=" O ARGA6 96 " (cutoff:3.500A) Processing sheet with id=191, first strand: chain 'A7' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUA7 10 " --> pdb=" O ARGA7 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEA7 20 " --> pdb=" O ALAA7 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAA7 8 " --> pdb=" O ILEA7 20 " (cutoff:3.500A) Processing sheet with id=192, first strand: chain 'A7' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUA7 10 " --> pdb=" O ARGA7 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEA7 20 " --> pdb=" O ALAA7 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAA7 8 " --> pdb=" O ILEA7 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRA7 5 " --> pdb=" O PHEA7 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILEA7 97 " --> pdb=" O THRA7 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSA7 7 " --> pdb=" O ILEA7 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILEA7 99 " --> pdb=" O LYSA7 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRA7 9 " --> pdb=" O ILEA7 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUA7 101 " --> pdb=" O TYRA7 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUA7 11 " --> pdb=" O GLUA7 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARGA7 96 " --> pdb=" O ARGA7 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARGA7 68 " --> pdb=" O ARGA7 96 " (cutoff:3.500A) Processing sheet with id=193, first strand: chain 'A8' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUA8 10 " --> pdb=" O ARGA8 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEA8 20 " --> pdb=" O ALAA8 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAA8 8 " --> pdb=" O ILEA8 20 " (cutoff:3.500A) Processing sheet with id=194, first strand: chain 'A8' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUA8 10 " --> pdb=" O ARGA8 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEA8 20 " --> pdb=" O ALAA8 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAA8 8 " --> pdb=" O ILEA8 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRA8 5 " --> pdb=" O PHEA8 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILEA8 97 " --> pdb=" O THRA8 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSA8 7 " --> pdb=" O ILEA8 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILEA8 99 " --> pdb=" O LYSA8 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRA8 9 " --> pdb=" O ILEA8 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUA8 101 " --> pdb=" O TYRA8 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUA8 11 " --> pdb=" O GLUA8 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARGA8 96 " --> pdb=" O ARGA8 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARGA8 68 " --> pdb=" O ARGA8 96 " (cutoff:3.500A) Processing sheet with id=195, first strand: chain 'A9' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUA9 10 " --> pdb=" O ARGA9 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEA9 20 " --> pdb=" O ALAA9 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAA9 8 " --> pdb=" O ILEA9 20 " (cutoff:3.500A) Processing sheet with id=196, first strand: chain 'A9' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUA9 10 " --> pdb=" O ARGA9 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEA9 20 " --> pdb=" O ALAA9 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALAA9 8 " --> pdb=" O ILEA9 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRA9 5 " --> pdb=" O PHEA9 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILEA9 97 " --> pdb=" O THRA9 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSA9 7 " --> pdb=" O ILEA9 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILEA9 99 " --> pdb=" O LYSA9 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRA9 9 " --> pdb=" O ILEA9 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUA9 101 " --> pdb=" O TYRA9 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUA9 11 " --> pdb=" O GLUA9 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARGA9 96 " --> pdb=" O ARGA9 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARGA9 68 " --> pdb=" O ARGA9 96 " (cutoff:3.500A) Processing sheet with id=197, first strand: chain 'BA' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUBA 10 " --> pdb=" O ARGBA 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEBA 20 " --> pdb=" O ALABA 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALABA 8 " --> pdb=" O ILEBA 20 " (cutoff:3.500A) Processing sheet with id=198, first strand: chain 'BA' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUBA 10 " --> pdb=" O ARGBA 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEBA 20 " --> pdb=" O ALABA 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALABA 8 " --> pdb=" O ILEBA 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRBA 5 " --> pdb=" O PHEBA 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILEBA 97 " --> pdb=" O THRBA 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSBA 7 " --> pdb=" O ILEBA 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILEBA 99 " --> pdb=" O LYSBA 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRBA 9 " --> pdb=" O ILEBA 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUBA 101 " --> pdb=" O TYRBA 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUBA 11 " --> pdb=" O GLUBA 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARGBA 96 " --> pdb=" O ARGBA 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGBA 68 " --> pdb=" O ARGBA 96 " (cutoff:3.500A) Processing sheet with id=199, first strand: chain 'BB' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUBB 10 " --> pdb=" O ARGBB 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEBB 20 " --> pdb=" O ALABB 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALABB 8 " --> pdb=" O ILEBB 20 " (cutoff:3.500A) Processing sheet with id=200, first strand: chain 'BB' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUBB 10 " --> pdb=" O ARGBB 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEBB 20 " --> pdb=" O ALABB 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALABB 8 " --> pdb=" O ILEBB 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRBB 5 " --> pdb=" O PHEBB 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILEBB 97 " --> pdb=" O THRBB 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSBB 7 " --> pdb=" O ILEBB 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILEBB 99 " --> pdb=" O LYSBB 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRBB 9 " --> pdb=" O ILEBB 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUBB 101 " --> pdb=" O TYRBB 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUBB 11 " --> pdb=" O GLUBB 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARGBB 96 " --> pdb=" O ARGBB 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARGBB 68 " --> pdb=" O ARGBB 96 " (cutoff:3.500A) Processing sheet with id=201, first strand: chain 'BC' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEUBC 10 " --> pdb=" O ARGBC 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEBC 20 " --> pdb=" O ALABC 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALABC 8 " --> pdb=" O ILEBC 20 " (cutoff:3.500A) Processing sheet with id=202, first strand: chain 'BC' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEUBC 10 " --> pdb=" O ARGBC 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEBC 20 " --> pdb=" O ALABC 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALABC 8 " --> pdb=" O ILEBC 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRBC 5 " --> pdb=" O PHEBC 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILEBC 97 " --> pdb=" O THRBC 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSBC 7 " --> pdb=" O ILEBC 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILEBC 99 " --> pdb=" O LYSBC 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRBC 9 " --> pdb=" O ILEBC 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUBC 101 " --> pdb=" O TYRBC 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUBC 11 " --> pdb=" O GLUBC 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARGBC 96 " --> pdb=" O ARGBC 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARGBC 68 " --> pdb=" O ARGBC 96 " (cutoff:3.500A) Processing sheet with id=203, first strand: chain 'BD' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUBD 10 " --> pdb=" O ARGBD 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEBD 20 " --> pdb=" O ALABD 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALABD 8 " --> pdb=" O ILEBD 20 " (cutoff:3.500A) Processing sheet with id=204, first strand: chain 'BD' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUBD 10 " --> pdb=" O ARGBD 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEBD 20 " --> pdb=" O ALABD 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALABD 8 " --> pdb=" O ILEBD 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRBD 5 " --> pdb=" O PHEBD 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILEBD 97 " --> pdb=" O THRBD 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSBD 7 " --> pdb=" O ILEBD 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILEBD 99 " --> pdb=" O LYSBD 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRBD 9 " --> pdb=" O ILEBD 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUBD 101 " --> pdb=" O TYRBD 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUBD 11 " --> pdb=" O GLUBD 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARGBD 96 " --> pdb=" O ARGBD 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGBD 68 " --> pdb=" O ARGBD 96 " (cutoff:3.500A) Processing sheet with id=205, first strand: chain 'BE' and resid 17 through 20 removed outlier: 6.741A pdb=" N LEUBE 10 " --> pdb=" O ARGBE 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEBE 20 " --> pdb=" O ALABE 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALABE 8 " --> pdb=" O ILEBE 20 " (cutoff:3.500A) Processing sheet with id=206, first strand: chain 'BE' and resid 17 through 20 removed outlier: 6.741A pdb=" N LEUBE 10 " --> pdb=" O ARGBE 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEBE 20 " --> pdb=" O ALABE 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALABE 8 " --> pdb=" O ILEBE 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRBE 5 " --> pdb=" O PHEBE 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILEBE 97 " --> pdb=" O THRBE 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSBE 7 " --> pdb=" O ILEBE 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILEBE 99 " --> pdb=" O LYSBE 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRBE 9 " --> pdb=" O ILEBE 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUBE 101 " --> pdb=" O TYRBE 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUBE 11 " --> pdb=" O GLUBE 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARGBE 96 " --> pdb=" O ARGBE 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARGBE 68 " --> pdb=" O ARGBE 96 " (cutoff:3.500A) Processing sheet with id=207, first strand: chain 'BF' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUBF 10 " --> pdb=" O ARGBF 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEBF 20 " --> pdb=" O ALABF 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALABF 8 " --> pdb=" O ILEBF 20 " (cutoff:3.500A) Processing sheet with id=208, first strand: chain 'BF' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUBF 10 " --> pdb=" O ARGBF 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEBF 20 " --> pdb=" O ALABF 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALABF 8 " --> pdb=" O ILEBF 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRBF 5 " --> pdb=" O PHEBF 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILEBF 97 " --> pdb=" O THRBF 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSBF 7 " --> pdb=" O ILEBF 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILEBF 99 " --> pdb=" O LYSBF 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRBF 9 " --> pdb=" O ILEBF 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUBF 101 " --> pdb=" O TYRBF 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUBF 11 " --> pdb=" O GLUBF 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARGBF 96 " --> pdb=" O ARGBF 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARGBF 68 " --> pdb=" O ARGBF 96 " (cutoff:3.500A) Processing sheet with id=209, first strand: chain 'BG' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUBG 10 " --> pdb=" O ARGBG 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEBG 20 " --> pdb=" O ALABG 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALABG 8 " --> pdb=" O ILEBG 20 " (cutoff:3.500A) Processing sheet with id=210, first strand: chain 'BG' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUBG 10 " --> pdb=" O ARGBG 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEBG 20 " --> pdb=" O ALABG 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALABG 8 " --> pdb=" O ILEBG 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRBG 5 " --> pdb=" O PHEBG 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILEBG 97 " --> pdb=" O THRBG 5 " (cutoff:3.500A) removed outlier: 6.111A pdb=" N LYSBG 7 " --> pdb=" O ILEBG 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILEBG 99 " --> pdb=" O LYSBG 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRBG 9 " --> pdb=" O ILEBG 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUBG 101 " --> pdb=" O TYRBG 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUBG 11 " --> pdb=" O GLUBG 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARGBG 96 " --> pdb=" O ARGBG 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARGBG 68 " --> pdb=" O ARGBG 96 " (cutoff:3.500A) Processing sheet with id=211, first strand: chain 'BH' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUBH 10 " --> pdb=" O ARGBH 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEBH 20 " --> pdb=" O ALABH 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALABH 8 " --> pdb=" O ILEBH 20 " (cutoff:3.500A) Processing sheet with id=212, first strand: chain 'BH' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUBH 10 " --> pdb=" O ARGBH 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEBH 20 " --> pdb=" O ALABH 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALABH 8 " --> pdb=" O ILEBH 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRBH 5 " --> pdb=" O PHEBH 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILEBH 97 " --> pdb=" O THRBH 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSBH 7 " --> pdb=" O ILEBH 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILEBH 99 " --> pdb=" O LYSBH 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRBH 9 " --> pdb=" O ILEBH 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUBH 101 " --> pdb=" O TYRBH 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUBH 11 " --> pdb=" O GLUBH 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARGBH 96 " --> pdb=" O ARGBH 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARGBH 68 " --> pdb=" O ARGBH 96 " (cutoff:3.500A) Processing sheet with id=213, first strand: chain 'BI' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUBI 10 " --> pdb=" O ARGBI 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEBI 20 " --> pdb=" O ALABI 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALABI 8 " --> pdb=" O ILEBI 20 " (cutoff:3.500A) Processing sheet with id=214, first strand: chain 'BI' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUBI 10 " --> pdb=" O ARGBI 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEBI 20 " --> pdb=" O ALABI 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALABI 8 " --> pdb=" O ILEBI 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRBI 5 " --> pdb=" O PHEBI 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILEBI 97 " --> pdb=" O THRBI 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSBI 7 " --> pdb=" O ILEBI 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILEBI 99 " --> pdb=" O LYSBI 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRBI 9 " --> pdb=" O ILEBI 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUBI 101 " --> pdb=" O TYRBI 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUBI 11 " --> pdb=" O GLUBI 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARGBI 96 " --> pdb=" O ARGBI 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGBI 68 " --> pdb=" O ARGBI 96 " (cutoff:3.500A) Processing sheet with id=215, first strand: chain 'BJ' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUBJ 10 " --> pdb=" O ARGBJ 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEBJ 20 " --> pdb=" O ALABJ 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALABJ 8 " --> pdb=" O ILEBJ 20 " (cutoff:3.500A) Processing sheet with id=216, first strand: chain 'BJ' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUBJ 10 " --> pdb=" O ARGBJ 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEBJ 20 " --> pdb=" O ALABJ 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALABJ 8 " --> pdb=" O ILEBJ 20 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N THRBJ 5 " --> pdb=" O PHEBJ 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILEBJ 97 " --> pdb=" O THRBJ 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSBJ 7 " --> pdb=" O ILEBJ 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILEBJ 99 " --> pdb=" O LYSBJ 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRBJ 9 " --> pdb=" O ILEBJ 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUBJ 101 " --> pdb=" O TYRBJ 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUBJ 11 " --> pdb=" O GLUBJ 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARGBJ 96 " --> pdb=" O ARGBJ 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARGBJ 68 " --> pdb=" O ARGBJ 96 " (cutoff:3.500A) Processing sheet with id=217, first strand: chain 'BK' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUBK 10 " --> pdb=" O ARGBK 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEBK 20 " --> pdb=" O ALABK 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALABK 8 " --> pdb=" O ILEBK 20 " (cutoff:3.500A) Processing sheet with id=218, first strand: chain 'BK' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUBK 10 " --> pdb=" O ARGBK 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEBK 20 " --> pdb=" O ALABK 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALABK 8 " --> pdb=" O ILEBK 20 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N THRBK 5 " --> pdb=" O PHEBK 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILEBK 97 " --> pdb=" O THRBK 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSBK 7 " --> pdb=" O ILEBK 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILEBK 99 " --> pdb=" O LYSBK 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRBK 9 " --> pdb=" O ILEBK 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUBK 101 " --> pdb=" O TYRBK 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUBK 11 " --> pdb=" O GLUBK 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARGBK 96 " --> pdb=" O ARGBK 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGBK 68 " --> pdb=" O ARGBK 96 " (cutoff:3.500A) Processing sheet with id=219, first strand: chain 'BL' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUBL 10 " --> pdb=" O ARGBL 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEBL 20 " --> pdb=" O ALABL 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALABL 8 " --> pdb=" O ILEBL 20 " (cutoff:3.500A) Processing sheet with id=220, first strand: chain 'BL' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUBL 10 " --> pdb=" O ARGBL 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEBL 20 " --> pdb=" O ALABL 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALABL 8 " --> pdb=" O ILEBL 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRBL 5 " --> pdb=" O PHEBL 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILEBL 97 " --> pdb=" O THRBL 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSBL 7 " --> pdb=" O ILEBL 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILEBL 99 " --> pdb=" O LYSBL 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRBL 9 " --> pdb=" O ILEBL 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUBL 101 " --> pdb=" O TYRBL 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUBL 11 " --> pdb=" O GLUBL 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARGBL 96 " --> pdb=" O ARGBL 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGBL 68 " --> pdb=" O ARGBL 96 " (cutoff:3.500A) Processing sheet with id=221, first strand: chain 'BM' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUBM 10 " --> pdb=" O ARGBM 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEBM 20 " --> pdb=" O ALABM 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALABM 8 " --> pdb=" O ILEBM 20 " (cutoff:3.500A) Processing sheet with id=222, first strand: chain 'BM' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUBM 10 " --> pdb=" O ARGBM 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEBM 20 " --> pdb=" O ALABM 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALABM 8 " --> pdb=" O ILEBM 20 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N THRBM 5 " --> pdb=" O PHEBM 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILEBM 97 " --> pdb=" O THRBM 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSBM 7 " --> pdb=" O ILEBM 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILEBM 99 " --> pdb=" O LYSBM 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRBM 9 " --> pdb=" O ILEBM 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUBM 101 " --> pdb=" O TYRBM 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUBM 11 " --> pdb=" O GLUBM 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARGBM 96 " --> pdb=" O ARGBM 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGBM 68 " --> pdb=" O ARGBM 96 " (cutoff:3.500A) Processing sheet with id=223, first strand: chain 'BN' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUBN 10 " --> pdb=" O ARGBN 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEBN 20 " --> pdb=" O ALABN 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALABN 8 " --> pdb=" O ILEBN 20 " (cutoff:3.500A) Processing sheet with id=224, first strand: chain 'BN' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUBN 10 " --> pdb=" O ARGBN 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEBN 20 " --> pdb=" O ALABN 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALABN 8 " --> pdb=" O ILEBN 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRBN 5 " --> pdb=" O PHEBN 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILEBN 97 " --> pdb=" O THRBN 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSBN 7 " --> pdb=" O ILEBN 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILEBN 99 " --> pdb=" O LYSBN 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRBN 9 " --> pdb=" O ILEBN 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUBN 101 " --> pdb=" O TYRBN 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUBN 11 " --> pdb=" O GLUBN 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARGBN 96 " --> pdb=" O ARGBN 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARGBN 68 " --> pdb=" O ARGBN 96 " (cutoff:3.500A) Processing sheet with id=225, first strand: chain 'BO' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUBO 10 " --> pdb=" O ARGBO 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEBO 20 " --> pdb=" O ALABO 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALABO 8 " --> pdb=" O ILEBO 20 " (cutoff:3.500A) Processing sheet with id=226, first strand: chain 'BO' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUBO 10 " --> pdb=" O ARGBO 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEBO 20 " --> pdb=" O ALABO 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALABO 8 " --> pdb=" O ILEBO 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRBO 5 " --> pdb=" O PHEBO 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILEBO 97 " --> pdb=" O THRBO 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSBO 7 " --> pdb=" O ILEBO 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILEBO 99 " --> pdb=" O LYSBO 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRBO 9 " --> pdb=" O ILEBO 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUBO 101 " --> pdb=" O TYRBO 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUBO 11 " --> pdb=" O GLUBO 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARGBO 96 " --> pdb=" O ARGBO 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGBO 68 " --> pdb=" O ARGBO 96 " (cutoff:3.500A) Processing sheet with id=227, first strand: chain 'BP' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUBP 10 " --> pdb=" O ARGBP 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEBP 20 " --> pdb=" O ALABP 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALABP 8 " --> pdb=" O ILEBP 20 " (cutoff:3.500A) Processing sheet with id=228, first strand: chain 'BP' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUBP 10 " --> pdb=" O ARGBP 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEBP 20 " --> pdb=" O ALABP 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALABP 8 " --> pdb=" O ILEBP 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRBP 5 " --> pdb=" O PHEBP 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILEBP 97 " --> pdb=" O THRBP 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSBP 7 " --> pdb=" O ILEBP 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILEBP 99 " --> pdb=" O LYSBP 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRBP 9 " --> pdb=" O ILEBP 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUBP 101 " --> pdb=" O TYRBP 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUBP 11 " --> pdb=" O GLUBP 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARGBP 96 " --> pdb=" O ARGBP 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARGBP 68 " --> pdb=" O ARGBP 96 " (cutoff:3.500A) Processing sheet with id=229, first strand: chain 'BQ' and resid 17 through 20 removed outlier: 6.741A pdb=" N LEUBQ 10 " --> pdb=" O ARGBQ 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEBQ 20 " --> pdb=" O ALABQ 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALABQ 8 " --> pdb=" O ILEBQ 20 " (cutoff:3.500A) Processing sheet with id=230, first strand: chain 'BQ' and resid 17 through 20 removed outlier: 6.741A pdb=" N LEUBQ 10 " --> pdb=" O ARGBQ 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEBQ 20 " --> pdb=" O ALABQ 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALABQ 8 " --> pdb=" O ILEBQ 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRBQ 5 " --> pdb=" O PHEBQ 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILEBQ 97 " --> pdb=" O THRBQ 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSBQ 7 " --> pdb=" O ILEBQ 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILEBQ 99 " --> pdb=" O LYSBQ 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRBQ 9 " --> pdb=" O ILEBQ 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUBQ 101 " --> pdb=" O TYRBQ 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUBQ 11 " --> pdb=" O GLUBQ 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARGBQ 96 " --> pdb=" O ARGBQ 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARGBQ 68 " --> pdb=" O ARGBQ 96 " (cutoff:3.500A) Processing sheet with id=231, first strand: chain 'BR' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUBR 10 " --> pdb=" O ARGBR 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEBR 20 " --> pdb=" O ALABR 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALABR 8 " --> pdb=" O ILEBR 20 " (cutoff:3.500A) Processing sheet with id=232, first strand: chain 'BR' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUBR 10 " --> pdb=" O ARGBR 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEBR 20 " --> pdb=" O ALABR 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALABR 8 " --> pdb=" O ILEBR 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRBR 5 " --> pdb=" O PHEBR 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILEBR 97 " --> pdb=" O THRBR 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSBR 7 " --> pdb=" O ILEBR 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILEBR 99 " --> pdb=" O LYSBR 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRBR 9 " --> pdb=" O ILEBR 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUBR 101 " --> pdb=" O TYRBR 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUBR 11 " --> pdb=" O GLUBR 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARGBR 96 " --> pdb=" O ARGBR 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGBR 68 " --> pdb=" O ARGBR 96 " (cutoff:3.500A) Processing sheet with id=233, first strand: chain 'BS' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUBS 10 " --> pdb=" O ARGBS 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEBS 20 " --> pdb=" O ALABS 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALABS 8 " --> pdb=" O ILEBS 20 " (cutoff:3.500A) Processing sheet with id=234, first strand: chain 'BS' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUBS 10 " --> pdb=" O ARGBS 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEBS 20 " --> pdb=" O ALABS 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALABS 8 " --> pdb=" O ILEBS 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRBS 5 " --> pdb=" O PHEBS 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILEBS 97 " --> pdb=" O THRBS 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSBS 7 " --> pdb=" O ILEBS 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILEBS 99 " --> pdb=" O LYSBS 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRBS 9 " --> pdb=" O ILEBS 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUBS 101 " --> pdb=" O TYRBS 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUBS 11 " --> pdb=" O GLUBS 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARGBS 96 " --> pdb=" O ARGBS 68 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARGBS 68 " --> pdb=" O ARGBS 96 " (cutoff:3.500A) Processing sheet with id=235, first strand: chain 'BT' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUBT 10 " --> pdb=" O ARGBT 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEBT 20 " --> pdb=" O ALABT 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALABT 8 " --> pdb=" O ILEBT 20 " (cutoff:3.500A) Processing sheet with id=236, first strand: chain 'BT' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUBT 10 " --> pdb=" O ARGBT 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEBT 20 " --> pdb=" O ALABT 8 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALABT 8 " --> pdb=" O ILEBT 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRBT 5 " --> pdb=" O PHEBT 95 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N ILEBT 97 " --> pdb=" O THRBT 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSBT 7 " --> pdb=" O ILEBT 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILEBT 99 " --> pdb=" O LYSBT 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRBT 9 " --> pdb=" O ILEBT 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUBT 101 " --> pdb=" O TYRBT 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUBT 11 " --> pdb=" O GLUBT 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARGBT 96 " --> pdb=" O ARGBT 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGBT 68 " --> pdb=" O ARGBT 96 " (cutoff:3.500A) Processing sheet with id=237, first strand: chain 'BU' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEUBU 10 " --> pdb=" O ARGBU 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEBU 20 " --> pdb=" O ALABU 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALABU 8 " --> pdb=" O ILEBU 20 " (cutoff:3.500A) Processing sheet with id=238, first strand: chain 'BU' and resid 17 through 20 removed outlier: 6.743A pdb=" N LEUBU 10 " --> pdb=" O ARGBU 18 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILEBU 20 " --> pdb=" O ALABU 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALABU 8 " --> pdb=" O ILEBU 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRBU 5 " --> pdb=" O PHEBU 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILEBU 97 " --> pdb=" O THRBU 5 " (cutoff:3.500A) removed outlier: 6.111A pdb=" N LYSBU 7 " --> pdb=" O ILEBU 97 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N ILEBU 99 " --> pdb=" O LYSBU 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRBU 9 " --> pdb=" O ILEBU 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUBU 101 " --> pdb=" O TYRBU 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUBU 11 " --> pdb=" O GLUBU 101 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N ARGBU 96 " --> pdb=" O ARGBU 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGBU 68 " --> pdb=" O ARGBU 96 " (cutoff:3.500A) Processing sheet with id=239, first strand: chain 'BV' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUBV 10 " --> pdb=" O ARGBV 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEBV 20 " --> pdb=" O ALABV 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALABV 8 " --> pdb=" O ILEBV 20 " (cutoff:3.500A) Processing sheet with id=240, first strand: chain 'BV' and resid 17 through 20 removed outlier: 6.742A pdb=" N LEUBV 10 " --> pdb=" O ARGBV 18 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILEBV 20 " --> pdb=" O ALABV 8 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ALABV 8 " --> pdb=" O ILEBV 20 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N THRBV 5 " --> pdb=" O PHEBV 95 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ILEBV 97 " --> pdb=" O THRBV 5 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N LYSBV 7 " --> pdb=" O ILEBV 97 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N ILEBV 99 " --> pdb=" O LYSBV 7 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N TYRBV 9 " --> pdb=" O ILEBV 99 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N GLUBV 101 " --> pdb=" O TYRBV 9 " (cutoff:3.500A) removed outlier: 8.985A pdb=" N LEUBV 11 " --> pdb=" O GLUBV 101 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N ARGBV 96 " --> pdb=" O ARGBV 68 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGBV 68 " --> pdb=" O ARGBV 96 " (cutoff:3.500A) 2760 hydrogen bonds defined for protein. 7560 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: 64.29 Time building geometry restraints manager: 28.85 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.34: 32520 1.34 - 1.46: 21250 1.46 - 1.58: 44150 1.58 - 1.70: 0 1.70 - 1.81: 960 Bond restraints: 98880 Sorted by residual: bond pdb=" C SER z 28 " pdb=" N PRO z 29 " ideal model delta sigma weight residual 1.332 1.383 -0.051 1.34e-02 5.57e+03 1.45e+01 bond pdb=" C SER C 28 " pdb=" N PRO C 29 " ideal model delta sigma weight residual 1.332 1.383 -0.051 1.34e-02 5.57e+03 1.45e+01 bond pdb=" C SERAX 28 " pdb=" N PROAX 29 " ideal model delta sigma weight residual 1.332 1.383 -0.051 1.34e-02 5.57e+03 1.44e+01 bond pdb=" C SER 0 28 " pdb=" N PRO 0 29 " ideal model delta sigma weight residual 1.332 1.383 -0.051 1.34e-02 5.57e+03 1.44e+01 bond pdb=" C SER E 28 " pdb=" N PRO E 29 " ideal model delta sigma weight residual 1.332 1.383 -0.051 1.34e-02 5.57e+03 1.44e+01 ... (remaining 98875 not shown) Histogram of bond angle deviations from ideal: 99.70 - 106.01: 2880 106.01 - 112.33: 44854 112.33 - 118.65: 29700 118.65 - 124.96: 54086 124.96 - 131.28: 1560 Bond angle restraints: 133080 Sorted by residual: angle pdb=" C PRO r 31 " pdb=" N GLU r 32 " pdb=" CA GLU r 32 " ideal model delta sigma weight residual 121.31 126.48 -5.17 1.49e+00 4.50e-01 1.21e+01 angle pdb=" C PROBP 31 " pdb=" N GLUBP 32 " pdb=" CA GLUBP 32 " ideal model delta sigma weight residual 121.31 126.48 -5.17 1.49e+00 4.50e-01 1.21e+01 angle pdb=" C PROAZ 31 " pdb=" N GLUAZ 32 " pdb=" CA GLUAZ 32 " ideal model delta sigma weight residual 121.31 126.48 -5.17 1.49e+00 4.50e-01 1.21e+01 angle pdb=" C PRO 2 31 " pdb=" N GLU 2 32 " pdb=" CA GLU 2 32 " ideal model delta sigma weight residual 121.31 126.48 -5.17 1.49e+00 4.50e-01 1.21e+01 angle pdb=" C PRO y 31 " pdb=" N GLU y 32 " pdb=" CA GLU y 32 " ideal model delta sigma weight residual 121.31 126.48 -5.17 1.49e+00 4.50e-01 1.20e+01 ... (remaining 133075 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 8.60: 51998 8.60 - 17.20: 5842 17.20 - 25.80: 1320 25.80 - 34.40: 1320 34.40 - 43.00: 600 Dihedral angle restraints: 61080 sinusoidal: 24720 harmonic: 36360 Sorted by residual: dihedral pdb=" CA GLYBP 40 " pdb=" C GLYBP 40 " pdb=" N PROBP 41 " pdb=" CA PROBP 41 " ideal model delta harmonic sigma weight residual 180.00 155.47 24.53 0 5.00e+00 4.00e-02 2.41e+01 dihedral pdb=" CA GLY r 40 " pdb=" C GLY r 40 " pdb=" N PRO r 41 " pdb=" CA PRO r 41 " ideal model delta harmonic sigma weight residual 180.00 155.47 24.53 0 5.00e+00 4.00e-02 2.41e+01 dihedral pdb=" CA GLY 5 40 " pdb=" C GLY 5 40 " pdb=" N PRO 5 41 " pdb=" CA PRO 5 41 " ideal model delta harmonic sigma weight residual 180.00 155.47 24.53 0 5.00e+00 4.00e-02 2.41e+01 ... (remaining 61077 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.032: 7320 0.032 - 0.063: 4222 0.063 - 0.095: 1486 0.095 - 0.127: 806 0.127 - 0.159: 206 Chirality restraints: 14040 Sorted by residual: chirality pdb=" CA ILE 6 20 " pdb=" N ILE 6 20 " pdb=" C ILE 6 20 " pdb=" CB ILE 6 20 " both_signs ideal model delta sigma weight residual False 2.43 2.59 -0.16 2.00e-01 2.50e+01 6.28e-01 chirality pdb=" CA ILEA4 20 " pdb=" N ILEA4 20 " pdb=" C ILEA4 20 " pdb=" CB ILEA4 20 " both_signs ideal model delta sigma weight residual False 2.43 2.59 -0.16 2.00e-01 2.50e+01 6.28e-01 chirality pdb=" CA ILEAM 20 " pdb=" N ILEAM 20 " pdb=" C ILEAM 20 " pdb=" CB ILEAM 20 " both_signs ideal model delta sigma weight residual False 2.43 2.59 -0.16 2.00e-01 2.50e+01 6.26e-01 ... (remaining 14037 not shown) Planarity restraints: 17760 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C GLYAQ 40 " -0.051 5.00e-02 4.00e+02 7.75e-02 9.60e+00 pdb=" N PROAQ 41 " 0.134 5.00e-02 4.00e+02 pdb=" CA PROAQ 41 " -0.041 5.00e-02 4.00e+02 pdb=" CD PROAQ 41 " -0.042 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLY T 40 " -0.051 5.00e-02 4.00e+02 7.75e-02 9.60e+00 pdb=" N PRO T 41 " 0.134 5.00e-02 4.00e+02 pdb=" CA PRO T 41 " -0.041 5.00e-02 4.00e+02 pdb=" CD PRO T 41 " -0.042 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLY I 40 " -0.051 5.00e-02 4.00e+02 7.75e-02 9.60e+00 pdb=" N PRO I 41 " 0.134 5.00e-02 4.00e+02 pdb=" CA PRO I 41 " -0.041 5.00e-02 4.00e+02 pdb=" CD PRO I 41 " -0.042 5.00e-02 4.00e+02 ... (remaining 17757 not shown) Histogram of nonbonded interaction distances: 2.36 - 2.87: 32012 2.87 - 3.38: 82976 3.38 - 3.88: 150632 3.88 - 4.39: 169958 4.39 - 4.90: 305682 Nonbonded interactions: 741260 Sorted by model distance: nonbonded pdb=" OE2 GLUAD 19 " pdb=" NH2 ARGAD 21 " model vdw 2.359 2.520 nonbonded pdb=" OE2 GLU G 19 " pdb=" NH2 ARG G 21 " model vdw 2.359 2.520 nonbonded pdb=" OE2 GLUAW 19 " pdb=" NH2 ARGAW 21 " model vdw 2.360 2.520 nonbonded pdb=" OE2 GLU Z 19 " pdb=" NH2 ARG Z 21 " model vdw 2.360 2.520 nonbonded pdb=" OE2 GLU 5 19 " pdb=" NH2 ARG 5 21 " model vdw 2.360 2.520 ... (remaining 741255 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain '0' selection = chain '1' selection = chain '2' selection = chain '3' selection = chain '4' selection = chain '5' selection = chain '6' selection = chain '7' selection = chain '8' selection = chain '9' selection = chain 'A' selection = chain 'A0' selection = chain 'A1' selection = chain 'A2' selection = chain 'A3' selection = chain 'A4' selection = chain 'A5' selection = chain 'A6' selection = chain 'A7' selection = chain 'A8' selection = chain 'A9' selection = chain 'AA' selection = chain 'AB' selection = chain 'AC' selection = chain 'AD' selection = chain 'AE' selection = chain 'AF' selection = chain 'AG' selection = chain 'AH' selection = chain 'AI' selection = chain 'AJ' selection = chain 'AK' selection = chain 'AL' selection = chain 'AM' selection = chain 'AN' selection = chain 'AO' selection = chain 'AP' selection = chain 'AQ' selection = chain 'AR' selection = chain 'AS' selection = chain 'AT' selection = chain 'AU' selection = chain 'AV' selection = chain 'AW' selection = chain 'AX' selection = chain 'AY' selection = chain 'AZ' selection = chain 'B' selection = chain 'BA' selection = chain 'BB' selection = chain 'BC' selection = chain 'BD' selection = chain 'BE' selection = chain 'BF' selection = chain 'BG' selection = chain 'BH' selection = chain 'BI' selection = chain 'BJ' selection = chain 'BK' selection = chain 'BL' selection = chain 'BM' selection = chain 'BN' selection = chain 'BO' selection = chain 'BP' selection = chain 'BQ' selection = chain 'BR' selection = chain 'BS' selection = chain 'BT' selection = chain 'BU' selection = chain 'BV' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' selection = chain 'Y' selection = chain 'Z' selection = chain 'a' selection = chain 'b' selection = chain 'c' selection = chain 'd' selection = chain 'e' selection = chain 'f' selection = chain 'g' selection = chain 'h' selection = chain 'i' selection = chain 'j' selection = chain 'k' selection = chain 'l' selection = chain 'm' selection = chain 'n' selection = chain 'o' selection = chain 'p' selection = chain 'q' selection = chain 'r' selection = chain 's' selection = chain 't' selection = chain 'u' selection = chain 'v' selection = chain 'w' selection = chain 'x' 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: 0.950 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.070 Extract box with map and model: 7.720 Check model and map are aligned: 1.040 Set scattering table: 0.640 Process input model: 213.330 Find NCS groups from input model: 5.630 Set up NCS constraints: 2.350 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: 0.030 Load rotamer database and sin/cos tables:2.350 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 234.110 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7106 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.051 98880 Z= 0.434 Angle : 1.097 10.764 133080 Z= 0.601 Chirality : 0.048 0.159 14040 Planarity : 0.009 0.077 17760 Dihedral : 10.465 42.995 37560 Min Nonbonded Distance : 2.359 Molprobity Statistics. All-atom Clashscore : 1.88 Ramachandran Plot: Outliers : 0.00 % Allowed : 16.63 % Favored : 83.37 % Rotamer: Outliers : 0.00 % Allowed : 4.82 % Favored : 95.18 % 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: -5.42 (0.06), residues: 12240 helix: -4.84 (0.03), residues: 2880 sheet: -3.35 (0.07), residues: 3480 loop : -2.95 (0.07), residues: 5880 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.003 0.002 HIS c 66 PHE 0.032 0.005 PHE 3 95 TYR 0.014 0.003 TYR H 67 ARG 0.008 0.001 ARG O 21 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24480 Ramachandran restraints generated. 12240 Oldfield, 0 Emsley, 12240 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24480 Ramachandran restraints generated. 12240 Oldfield, 0 Emsley, 12240 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2626 residues out of total 9960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2626 time to evaluate : 7.846 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 70 GLU cc_start: 0.8809 (pm20) cc_final: 0.8163 (pm20) REVERT: H 70 GLU cc_start: 0.8865 (pm20) cc_final: 0.8552 (pm20) REVERT: H 73 ASP cc_start: 0.8972 (m-30) cc_final: 0.8752 (m-30) REVERT: I 70 GLU cc_start: 0.8818 (pm20) cc_final: 0.8271 (pm20) REVERT: J 70 GLU cc_start: 0.8981 (pm20) cc_final: 0.8393 (pm20) REVERT: K 19 GLU cc_start: 0.8536 (tt0) cc_final: 0.8256 (tt0) REVERT: L 70 GLU cc_start: 0.8830 (pm20) cc_final: 0.8238 (pm20) REVERT: M 70 GLU cc_start: 0.8847 (pm20) cc_final: 0.8287 (pm20) REVERT: M 73 ASP cc_start: 0.8973 (m-30) cc_final: 0.8654 (m-30) REVERT: N 70 GLU cc_start: 0.8734 (pm20) cc_final: 0.8248 (pm20) REVERT: O 69 ASP cc_start: 0.9111 (p0) cc_final: 0.8895 (p0) REVERT: O 70 GLU cc_start: 0.8790 (pm20) cc_final: 0.8143 (pm20) REVERT: P 70 GLU cc_start: 0.8843 (pm20) cc_final: 0.8452 (pm20) REVERT: P 71 ASP cc_start: 0.9358 (m-30) cc_final: 0.9148 (m-30) REVERT: Q 70 GLU cc_start: 0.8841 (pm20) cc_final: 0.8604 (pm20) REVERT: R 70 GLU cc_start: 0.8837 (pm20) cc_final: 0.8324 (pm20) REVERT: R 71 ASP cc_start: 0.9353 (m-30) cc_final: 0.9099 (m-30) REVERT: S 70 GLU cc_start: 0.8754 (pm20) cc_final: 0.8522 (pm20) REVERT: T 70 GLU cc_start: 0.8779 (pm20) cc_final: 0.8495 (pm20) REVERT: U 70 GLU cc_start: 0.8870 (pm20) cc_final: 0.8041 (pm20) REVERT: V 70 GLU cc_start: 0.8793 (pm20) cc_final: 0.8300 (pm20) REVERT: W 19 GLU cc_start: 0.8508 (tt0) cc_final: 0.8295 (tt0) REVERT: W 70 GLU cc_start: 0.8855 (pm20) cc_final: 0.8523 (pm20) REVERT: Y 70 GLU cc_start: 0.8879 (pm20) cc_final: 0.8534 (pm20) REVERT: Z 48 LEU cc_start: 0.9528 (mt) cc_final: 0.9278 (mt) REVERT: Z 70 GLU cc_start: 0.8880 (pm20) cc_final: 0.8529 (pm20) REVERT: 0 70 GLU cc_start: 0.8832 (pm20) cc_final: 0.8440 (pm20) REVERT: 1 70 GLU cc_start: 0.8866 (pm20) cc_final: 0.8589 (pm20) REVERT: 2 4 LEU cc_start: 0.8783 (tm) cc_final: 0.8567 (tp) REVERT: 2 70 GLU cc_start: 0.8821 (pm20) cc_final: 0.8336 (pm20) REVERT: 3 70 GLU cc_start: 0.8836 (pm20) cc_final: 0.8380 (pm20) REVERT: 4 48 LEU cc_start: 0.9529 (mt) cc_final: 0.9301 (mt) REVERT: 4 70 GLU cc_start: 0.8803 (pm20) cc_final: 0.8269 (pm20) REVERT: 5 70 GLU cc_start: 0.8872 (pm20) cc_final: 0.8526 (pm20) REVERT: 6 19 GLU cc_start: 0.8494 (tt0) cc_final: 0.8214 (tt0) REVERT: 6 70 GLU cc_start: 0.8844 (pm20) cc_final: 0.8359 (pm20) REVERT: 7 69 ASP cc_start: 0.9137 (p0) cc_final: 0.8922 (p0) REVERT: 7 70 GLU cc_start: 0.8823 (pm20) cc_final: 0.8191 (pm20) REVERT: 7 73 ASP cc_start: 0.8974 (m-30) cc_final: 0.8685 (m-30) REVERT: 8 70 GLU cc_start: 0.8854 (pm20) cc_final: 0.8420 (pm20) REVERT: 9 4 LEU cc_start: 0.8926 (tm) cc_final: 0.8726 (tp) REVERT: 9 45 GLU cc_start: 0.8567 (tt0) cc_final: 0.8358 (tt0) REVERT: 9 70 GLU cc_start: 0.8823 (pm20) cc_final: 0.8377 (pm20) REVERT: a 70 GLU cc_start: 0.8869 (pm20) cc_final: 0.8506 (pm20) REVERT: b 19 GLU cc_start: 0.8506 (tt0) cc_final: 0.8277 (tt0) REVERT: b 70 GLU cc_start: 0.8760 (pm20) cc_final: 0.8303 (pm20) REVERT: c 70 GLU cc_start: 0.8829 (pm20) cc_final: 0.8308 (pm20) REVERT: e 70 GLU cc_start: 0.8822 (pm20) cc_final: 0.8105 (pm20) REVERT: f 70 GLU cc_start: 0.8838 (pm20) cc_final: 0.8532 (pm20) REVERT: f 73 ASP cc_start: 0.8926 (m-30) cc_final: 0.8661 (m-30) REVERT: g 70 GLU cc_start: 0.8795 (pm20) cc_final: 0.8286 (pm20) REVERT: h 70 GLU cc_start: 0.8778 (pm20) cc_final: 0.8185 (pm20) REVERT: i 70 GLU cc_start: 0.8886 (pm20) cc_final: 0.8367 (pm20) REVERT: j 70 GLU cc_start: 0.8833 (pm20) cc_final: 0.8442 (pm20) REVERT: AE 70 GLU cc_start: 0.8862 (pm20) cc_final: 0.8548 (pm20) REVERT: AE 73 ASP cc_start: 0.8974 (m-30) cc_final: 0.8756 (m-30) REVERT: AF 70 GLU cc_start: 0.8827 (pm20) cc_final: 0.8282 (pm20) REVERT: AG 70 GLU cc_start: 0.8980 (pm20) cc_final: 0.8392 (pm20) REVERT: AH 19 GLU cc_start: 0.8537 (tt0) cc_final: 0.8260 (tt0) REVERT: AI 70 GLU cc_start: 0.8828 (pm20) cc_final: 0.8237 (pm20) REVERT: AJ 70 GLU cc_start: 0.8840 (pm20) cc_final: 0.8282 (pm20) REVERT: AJ 73 ASP cc_start: 0.8973 (m-30) cc_final: 0.8655 (m-30) REVERT: AK 70 GLU cc_start: 0.8736 (pm20) cc_final: 0.8242 (pm20) REVERT: AL 69 ASP cc_start: 0.9108 (p0) cc_final: 0.8893 (p0) REVERT: AL 70 GLU cc_start: 0.8787 (pm20) cc_final: 0.8145 (pm20) REVERT: AM 70 GLU cc_start: 0.8845 (pm20) cc_final: 0.8453 (pm20) REVERT: AM 71 ASP cc_start: 0.9358 (m-30) cc_final: 0.9147 (m-30) REVERT: AN 70 GLU cc_start: 0.8842 (pm20) cc_final: 0.8608 (pm20) REVERT: AO 70 GLU cc_start: 0.8836 (pm20) cc_final: 0.8320 (pm20) REVERT: AO 71 ASP cc_start: 0.9357 (m-30) cc_final: 0.9099 (m-30) REVERT: AP 70 GLU cc_start: 0.8754 (pm20) cc_final: 0.8525 (pm20) REVERT: AQ 70 GLU cc_start: 0.8782 (pm20) cc_final: 0.8502 (pm20) REVERT: AR 70 GLU cc_start: 0.8868 (pm20) cc_final: 0.8036 (pm20) REVERT: AS 70 GLU cc_start: 0.8806 (pm20) cc_final: 0.8308 (pm20) REVERT: AT 19 GLU cc_start: 0.8520 (tt0) cc_final: 0.8305 (tt0) REVERT: AT 70 GLU cc_start: 0.8855 (pm20) cc_final: 0.8527 (pm20) REVERT: AV 70 GLU cc_start: 0.8879 (pm20) cc_final: 0.8534 (pm20) REVERT: AW 48 LEU cc_start: 0.9528 (mt) cc_final: 0.9279 (mt) REVERT: AW 70 GLU cc_start: 0.8883 (pm20) cc_final: 0.8536 (pm20) REVERT: AX 70 GLU cc_start: 0.8830 (pm20) cc_final: 0.8607 (pm20) REVERT: AY 70 GLU cc_start: 0.8866 (pm20) cc_final: 0.8589 (pm20) REVERT: AZ 4 LEU cc_start: 0.8780 (tm) cc_final: 0.8564 (tp) REVERT: AZ 70 GLU cc_start: 0.8820 (pm20) cc_final: 0.8338 (pm20) REVERT: A0 70 GLU cc_start: 0.8836 (pm20) cc_final: 0.8378 (pm20) REVERT: A1 48 LEU cc_start: 0.9529 (mt) cc_final: 0.9299 (mt) REVERT: A1 70 GLU cc_start: 0.8804 (pm20) cc_final: 0.8268 (pm20) REVERT: A2 70 GLU cc_start: 0.8809 (pm20) cc_final: 0.8163 (pm20) REVERT: A3 70 GLU cc_start: 0.8871 (pm20) cc_final: 0.8527 (pm20) REVERT: A4 19 GLU cc_start: 0.8501 (tt0) cc_final: 0.8213 (tt0) REVERT: A4 70 GLU cc_start: 0.8842 (pm20) cc_final: 0.8357 (pm20) REVERT: A5 69 ASP cc_start: 0.9138 (p0) cc_final: 0.8928 (p0) REVERT: A5 70 GLU cc_start: 0.8829 (pm20) cc_final: 0.8200 (pm20) REVERT: A5 73 ASP cc_start: 0.8981 (m-30) cc_final: 0.8696 (m-30) REVERT: A6 70 GLU cc_start: 0.8846 (pm20) cc_final: 0.8410 (pm20) REVERT: A7 4 LEU cc_start: 0.8923 (tm) cc_final: 0.8721 (tp) REVERT: A7 45 GLU cc_start: 0.8571 (tt0) cc_final: 0.8360 (tt0) REVERT: A7 70 GLU cc_start: 0.8820 (pm20) cc_final: 0.8375 (pm20) REVERT: A8 70 GLU cc_start: 0.8867 (pm20) cc_final: 0.8504 (pm20) REVERT: A9 19 GLU cc_start: 0.8502 (tt0) cc_final: 0.8274 (tt0) REVERT: A9 70 GLU cc_start: 0.8759 (pm20) cc_final: 0.8303 (pm20) REVERT: BA 70 GLU cc_start: 0.8828 (pm20) cc_final: 0.8311 (pm20) REVERT: BC 70 GLU cc_start: 0.8824 (pm20) cc_final: 0.8109 (pm20) REVERT: BD 70 GLU cc_start: 0.8836 (pm20) cc_final: 0.8532 (pm20) REVERT: BD 73 ASP cc_start: 0.8926 (m-30) cc_final: 0.8658 (m-30) REVERT: BE 70 GLU cc_start: 0.8792 (pm20) cc_final: 0.8283 (pm20) REVERT: BF 70 GLU cc_start: 0.8780 (pm20) cc_final: 0.8180 (pm20) REVERT: BG 70 GLU cc_start: 0.8883 (pm20) cc_final: 0.8363 (pm20) REVERT: BH 70 GLU cc_start: 0.8828 (pm20) cc_final: 0.8436 (pm20) outliers start: 0 outliers final: 0 residues processed: 2626 average time/residue: 0.9970 time to fit residues: 4285.9240 Evaluate side-chains 2076 residues out of total 9960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2076 time to evaluate : 7.854 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1200 random chunks: chunk 1013 optimal weight: 40.0000 chunk 909 optimal weight: 0.9980 chunk 504 optimal weight: 6.9990 chunk 310 optimal weight: 8.9990 chunk 613 optimal weight: 20.0000 chunk 485 optimal weight: 9.9990 chunk 940 optimal weight: 1.9990 chunk 363 optimal weight: 9.9990 chunk 571 optimal weight: 50.0000 chunk 700 optimal weight: 2.9990 chunk 1089 optimal weight: 6.9990 overall best weight: 3.9988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 66 HIS B 66 HIS C 66 HIS E 66 HIS F 66 HIS G 64 GLN G 66 HIS H 66 HIS I 66 HIS J 66 HIS K 66 HIS L 66 HIS M 66 HIS N 66 HIS O 66 HIS P 66 HIS Q 66 HIS S 66 HIS T 66 HIS U 66 HIS V 66 HIS W 66 HIS X 66 HIS Y 66 HIS Z 66 HIS 0 66 HIS 2 66 HIS 3 66 HIS 4 66 HIS 5 66 HIS 6 66 HIS 7 66 HIS 8 66 HIS 9 66 HIS b 66 HIS c 66 HIS d 66 HIS e 66 HIS f 66 HIS h 66 HIS i 66 HIS j 66 HIS m 66 HIS n 66 HIS o 66 HIS p 66 HIS q 64 GLN q 66 HIS s 66 HIS t 66 HIS u 66 HIS v 66 HIS x 66 HIS y 66 HIS z 66 HIS AB 66 HIS AC 66 HIS AD 64 GLN AD 66 HIS AE 66 HIS AF 66 HIS AG 66 HIS AH 66 HIS AI 66 HIS AJ 66 HIS AK 66 HIS AL 66 HIS AM 66 HIS AN 66 HIS AP 66 HIS AQ 66 HIS AR 66 HIS AS 66 HIS AT 66 HIS AU 66 HIS AV 66 HIS AW 66 HIS AX 66 HIS AZ 66 HIS A0 66 HIS A1 66 HIS A2 66 HIS A3 66 HIS A4 66 HIS A5 66 HIS A6 66 HIS A7 66 HIS A9 66 HIS BA 66 HIS BB 66 HIS BC 66 HIS BD 66 HIS BF 66 HIS BG 66 HIS BH 66 HIS BJ 66 HIS BK 66 HIS BL 66 HIS BM 66 HIS BN 64 GLN BN 66 HIS BO 64 GLN BR 66 HIS BT 66 HIS BU 66 HIS BV 66 HIS Total number of N/Q/H flips: 106 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7167 moved from start: 0.2224 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.047 98880 Z= 0.302 Angle : 0.677 6.977 133080 Z= 0.344 Chirality : 0.043 0.138 14040 Planarity : 0.008 0.073 17760 Dihedral : 6.225 23.179 13800 Min Nonbonded Distance : 2.132 Molprobity Statistics. All-atom Clashscore : 3.42 Ramachandran Plot: Outliers : 0.00 % Allowed : 14.53 % Favored : 85.47 % Rotamer: Outliers : 3.14 % Allowed : 11.84 % Favored : 85.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.96 (0.07), residues: 12240 helix: -3.08 (0.07), residues: 2880 sheet: -2.73 (0.08), residues: 3480 loop : -2.17 (0.08), residues: 5880 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.006 0.003 HISAV 66 PHE 0.019 0.003 PHE e 95 TYR 0.008 0.001 TYR c 9 ARG 0.007 0.001 ARG Z 59 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24480 Ramachandran restraints generated. 12240 Oldfield, 0 Emsley, 12240 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24480 Ramachandran restraints generated. 12240 Oldfield, 0 Emsley, 12240 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2591 residues out of total 9960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 313 poor density : 2278 time to evaluate : 8.078 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: H 73 ASP cc_start: 0.8991 (m-30) cc_final: 0.8771 (m-30) REVERT: I 68 ARG cc_start: 0.8647 (ttm-80) cc_final: 0.8425 (mtt-85) REVERT: I 70 GLU cc_start: 0.8927 (pm20) cc_final: 0.8376 (pm20) REVERT: J 11 LEU cc_start: 0.9475 (mt) cc_final: 0.9242 (mt) REVERT: J 70 GLU cc_start: 0.8903 (pm20) cc_final: 0.8389 (pm20) REVERT: K 19 GLU cc_start: 0.8539 (tt0) cc_final: 0.8319 (tt0) REVERT: K 104 GLU cc_start: 0.6570 (tt0) cc_final: 0.6192 (tt0) REVERT: L 70 GLU cc_start: 0.8969 (pm20) cc_final: 0.8480 (pm20) REVERT: M 70 GLU cc_start: 0.8895 (pm20) cc_final: 0.8392 (pm20) REVERT: M 73 ASP cc_start: 0.8921 (m-30) cc_final: 0.8700 (m-30) REVERT: N 70 GLU cc_start: 0.8892 (pm20) cc_final: 0.8631 (pm20) REVERT: O 70 GLU cc_start: 0.8768 (pm20) cc_final: 0.8199 (pm20) REVERT: P 70 GLU cc_start: 0.8907 (pm20) cc_final: 0.8661 (pm20) REVERT: Q 70 GLU cc_start: 0.8895 (pm20) cc_final: 0.8564 (pm20) REVERT: R 70 GLU cc_start: 0.8849 (pm20) cc_final: 0.8609 (pm20) REVERT: S 70 GLU cc_start: 0.8865 (pm20) cc_final: 0.8598 (pm20) REVERT: T 70 GLU cc_start: 0.8857 (pm20) cc_final: 0.8261 (pm20) REVERT: U 87 MET cc_start: 0.8551 (OUTLIER) cc_final: 0.8348 (mtm) REVERT: V 70 GLU cc_start: 0.8929 (pm20) cc_final: 0.8330 (pm20) REVERT: V 103 LYS cc_start: 0.8627 (mtmm) cc_final: 0.8236 (tttm) REVERT: Y 70 GLU cc_start: 0.8856 (pm20) cc_final: 0.8624 (pm20) REVERT: 0 103 LYS cc_start: 0.8661 (mtmm) cc_final: 0.8299 (tttm) REVERT: 1 70 GLU cc_start: 0.9004 (pm20) cc_final: 0.8747 (pm20) REVERT: 1 103 LYS cc_start: 0.8568 (mtmt) cc_final: 0.8280 (mtpp) REVERT: 2 70 GLU cc_start: 0.8943 (pm20) cc_final: 0.8721 (pm20) REVERT: 3 70 GLU cc_start: 0.8932 (pm20) cc_final: 0.8201 (pm20) REVERT: 3 103 LYS cc_start: 0.8508 (mtmm) cc_final: 0.8136 (tttm) REVERT: 4 70 GLU cc_start: 0.8820 (pm20) cc_final: 0.8525 (pm20) REVERT: 4 87 MET cc_start: 0.8656 (OUTLIER) cc_final: 0.8434 (mtm) REVERT: 5 70 GLU cc_start: 0.8870 (pm20) cc_final: 0.8376 (pm20) REVERT: 6 19 GLU cc_start: 0.8517 (tt0) cc_final: 0.8280 (tt0) REVERT: 7 70 GLU cc_start: 0.8906 (pm20) cc_final: 0.8279 (pm20) REVERT: 8 70 GLU cc_start: 0.8897 (pm20) cc_final: 0.8645 (pm20) REVERT: 9 70 GLU cc_start: 0.8969 (pm20) cc_final: 0.8367 (pm20) REVERT: a 59 ARG cc_start: 0.8397 (ptt-90) cc_final: 0.8160 (ptm-80) REVERT: a 70 GLU cc_start: 0.8856 (pm20) cc_final: 0.8646 (pm20) REVERT: a 103 LYS cc_start: 0.8623 (mtmm) cc_final: 0.8279 (tttm) REVERT: a 104 GLU cc_start: 0.6841 (tt0) cc_final: 0.6614 (tt0) REVERT: b 70 GLU cc_start: 0.8809 (pm20) cc_final: 0.8582 (pm20) REVERT: c 70 GLU cc_start: 0.8952 (pm20) cc_final: 0.8358 (pm20) REVERT: c 103 LYS cc_start: 0.8543 (mtmt) cc_final: 0.8261 (tttm) REVERT: e 15 ASP cc_start: 0.8249 (m-30) cc_final: 0.7989 (t0) REVERT: e 70 GLU cc_start: 0.8869 (pm20) cc_final: 0.8634 (pm20) REVERT: e 103 LYS cc_start: 0.8508 (mtmt) cc_final: 0.8282 (tttm) REVERT: g 70 GLU cc_start: 0.8910 (pm20) cc_final: 0.8671 (pm20) REVERT: h 19 GLU cc_start: 0.8504 (tt0) cc_final: 0.8231 (tt0) REVERT: h 70 GLU cc_start: 0.8870 (pm20) cc_final: 0.8284 (pm20) REVERT: i 70 GLU cc_start: 0.8950 (pm20) cc_final: 0.8721 (pm20) REVERT: j 70 GLU cc_start: 0.8881 (pm20) cc_final: 0.8610 (pm20) REVERT: n 85 MET cc_start: 0.6871 (ttm) cc_final: 0.6588 (ttm) REVERT: p 104 GLU cc_start: 0.6537 (tt0) cc_final: 0.6246 (tt0) REVERT: AE 73 ASP cc_start: 0.8989 (m-30) cc_final: 0.8770 (m-30) REVERT: AF 68 ARG cc_start: 0.8650 (ttm-80) cc_final: 0.8425 (mtt-85) REVERT: AF 70 GLU cc_start: 0.8934 (pm20) cc_final: 0.8381 (pm20) REVERT: AG 11 LEU cc_start: 0.9471 (mt) cc_final: 0.9240 (mt) REVERT: AG 70 GLU cc_start: 0.8905 (pm20) cc_final: 0.8390 (pm20) REVERT: AH 19 GLU cc_start: 0.8541 (tt0) cc_final: 0.8325 (tt0) REVERT: AH 104 GLU cc_start: 0.6564 (tt0) cc_final: 0.6187 (tt0) REVERT: AI 70 GLU cc_start: 0.8970 (pm20) cc_final: 0.8479 (pm20) REVERT: AJ 70 GLU cc_start: 0.8894 (pm20) cc_final: 0.8389 (pm20) REVERT: AJ 73 ASP cc_start: 0.8920 (m-30) cc_final: 0.8701 (m-30) REVERT: AK 70 GLU cc_start: 0.8882 (pm20) cc_final: 0.8619 (pm20) REVERT: AL 70 GLU cc_start: 0.8767 (pm20) cc_final: 0.8202 (pm20) REVERT: AM 70 GLU cc_start: 0.8902 (pm20) cc_final: 0.8657 (pm20) REVERT: AN 70 GLU cc_start: 0.8896 (pm20) cc_final: 0.8567 (pm20) REVERT: AO 70 GLU cc_start: 0.8851 (pm20) cc_final: 0.8607 (pm20) REVERT: AP 70 GLU cc_start: 0.8862 (pm20) cc_final: 0.8597 (pm20) REVERT: AQ 70 GLU cc_start: 0.8860 (pm20) cc_final: 0.8264 (pm20) REVERT: AR 87 MET cc_start: 0.8552 (OUTLIER) cc_final: 0.8352 (mtm) REVERT: AS 70 GLU cc_start: 0.8934 (pm20) cc_final: 0.8335 (pm20) REVERT: AS 103 LYS cc_start: 0.8632 (mtmm) cc_final: 0.8237 (tttm) REVERT: AV 70 GLU cc_start: 0.8857 (pm20) cc_final: 0.8625 (pm20) REVERT: AX 103 LYS cc_start: 0.8664 (mtmm) cc_final: 0.8301 (tttm) REVERT: AY 70 GLU cc_start: 0.9006 (pm20) cc_final: 0.8746 (pm20) REVERT: AY 103 LYS cc_start: 0.8565 (mtmt) cc_final: 0.8278 (mtpp) REVERT: AZ 70 GLU cc_start: 0.8938 (pm20) cc_final: 0.8719 (pm20) REVERT: A0 70 GLU cc_start: 0.8933 (pm20) cc_final: 0.8199 (pm20) REVERT: A0 103 LYS cc_start: 0.8509 (mtmm) cc_final: 0.8136 (tttm) REVERT: A1 70 GLU cc_start: 0.8821 (pm20) cc_final: 0.8525 (pm20) REVERT: A1 87 MET cc_start: 0.8654 (OUTLIER) cc_final: 0.8433 (mtm) REVERT: A3 70 GLU cc_start: 0.8871 (pm20) cc_final: 0.8380 (pm20) REVERT: A4 19 GLU cc_start: 0.8521 (tt0) cc_final: 0.8278 (tt0) REVERT: A5 70 GLU cc_start: 0.8911 (pm20) cc_final: 0.8284 (pm20) REVERT: A6 70 GLU cc_start: 0.8892 (pm20) cc_final: 0.8641 (pm20) REVERT: A7 70 GLU cc_start: 0.8963 (pm20) cc_final: 0.8363 (pm20) REVERT: A8 59 ARG cc_start: 0.8398 (ptt-90) cc_final: 0.8162 (ptm-80) REVERT: A8 70 GLU cc_start: 0.8861 (pm20) cc_final: 0.8646 (pm20) REVERT: A8 103 LYS cc_start: 0.8623 (mtmm) cc_final: 0.8280 (tttm) REVERT: A8 104 GLU cc_start: 0.6846 (tt0) cc_final: 0.6615 (tt0) REVERT: A9 70 GLU cc_start: 0.8805 (pm20) cc_final: 0.8581 (pm20) REVERT: BA 70 GLU cc_start: 0.8953 (pm20) cc_final: 0.8364 (pm20) REVERT: BA 103 LYS cc_start: 0.8540 (mtmt) cc_final: 0.8258 (tttm) REVERT: BC 15 ASP cc_start: 0.8246 (m-30) cc_final: 0.7987 (t0) REVERT: BC 70 GLU cc_start: 0.8877 (pm20) cc_final: 0.8640 (pm20) REVERT: BC 103 LYS cc_start: 0.8513 (mtmt) cc_final: 0.8286 (tttm) REVERT: BE 70 GLU cc_start: 0.8905 (pm20) cc_final: 0.8664 (pm20) REVERT: BF 19 GLU cc_start: 0.8509 (tt0) cc_final: 0.8246 (tt0) REVERT: BF 70 GLU cc_start: 0.8870 (pm20) cc_final: 0.8276 (pm20) REVERT: BG 70 GLU cc_start: 0.8948 (pm20) cc_final: 0.8721 (pm20) REVERT: BH 70 GLU cc_start: 0.8862 (pm20) cc_final: 0.8605 (pm20) REVERT: BL 85 MET cc_start: 0.6875 (ttm) cc_final: 0.6508 (ttm) REVERT: BN 104 GLU cc_start: 0.6543 (tt0) cc_final: 0.6246 (tt0) outliers start: 313 outliers final: 273 residues processed: 2373 average time/residue: 1.0176 time to fit residues: 4003.8905 Evaluate side-chains 2407 residues out of total 9960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 277 poor density : 2130 time to evaluate : 8.593 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 80 ASP Chi-restraints excluded: chain A residue 92 ASP Chi-restraints excluded: chain C residue 92 ASP Chi-restraints excluded: chain D residue 92 ASP Chi-restraints excluded: chain E residue 88 SER Chi-restraints excluded: chain E residue 92 ASP Chi-restraints excluded: chain F residue 92 ASP Chi-restraints excluded: chain F residue 94 ILE Chi-restraints excluded: chain G residue 88 SER Chi-restraints excluded: chain G residue 92 ASP Chi-restraints excluded: chain H residue 4 LEU Chi-restraints excluded: chain H residue 26 CYS Chi-restraints excluded: chain H residue 78 SER Chi-restraints excluded: chain H residue 92 ASP Chi-restraints excluded: chain I residue 78 SER Chi-restraints excluded: chain I residue 80 ASP Chi-restraints excluded: chain I residue 92 ASP Chi-restraints excluded: chain J residue 49 SER Chi-restraints excluded: chain J residue 78 SER Chi-restraints excluded: chain J residue 80 ASP Chi-restraints excluded: chain J residue 85 MET Chi-restraints excluded: chain J residue 92 ASP Chi-restraints excluded: chain K residue 80 ASP Chi-restraints excluded: chain K residue 92 ASP Chi-restraints excluded: chain L residue 78 SER Chi-restraints excluded: chain L residue 80 ASP Chi-restraints excluded: chain L residue 88 SER Chi-restraints excluded: chain L residue 92 ASP Chi-restraints excluded: chain M residue 80 ASP Chi-restraints excluded: chain M residue 92 ASP Chi-restraints excluded: chain M residue 94 ILE Chi-restraints excluded: chain N residue 80 ASP Chi-restraints excluded: chain N residue 92 ASP Chi-restraints excluded: chain O residue 26 CYS Chi-restraints excluded: chain O residue 78 SER Chi-restraints excluded: chain O residue 80 ASP Chi-restraints excluded: chain O residue 85 MET Chi-restraints excluded: chain O residue 88 SER Chi-restraints excluded: chain O residue 92 ASP Chi-restraints excluded: chain P residue 80 ASP Chi-restraints excluded: chain P residue 92 ASP Chi-restraints excluded: chain Q residue 78 SER Chi-restraints excluded: chain Q residue 88 SER Chi-restraints excluded: chain Q residue 92 ASP Chi-restraints excluded: chain R residue 49 SER Chi-restraints excluded: chain R residue 80 ASP Chi-restraints excluded: chain R residue 92 ASP Chi-restraints excluded: chain S residue 80 ASP Chi-restraints excluded: chain S residue 92 ASP Chi-restraints excluded: chain T residue 4 LEU Chi-restraints excluded: chain T residue 26 CYS Chi-restraints excluded: chain T residue 92 ASP Chi-restraints excluded: chain U residue 49 SER Chi-restraints excluded: chain U residue 78 SER Chi-restraints excluded: chain U residue 87 MET Chi-restraints excluded: chain V residue 88 SER Chi-restraints excluded: chain V residue 92 ASP Chi-restraints excluded: chain W residue 49 SER Chi-restraints excluded: chain W residue 78 SER Chi-restraints excluded: chain W residue 92 ASP Chi-restraints excluded: chain X residue 49 SER Chi-restraints excluded: chain X residue 92 ASP Chi-restraints excluded: chain Y residue 80 ASP Chi-restraints excluded: chain Y residue 88 SER Chi-restraints excluded: chain Y residue 92 ASP Chi-restraints excluded: chain Z residue 80 ASP Chi-restraints excluded: chain Z residue 92 ASP Chi-restraints excluded: chain 0 residue 78 SER Chi-restraints excluded: chain 0 residue 92 ASP Chi-restraints excluded: chain 1 residue 49 SER Chi-restraints excluded: chain 1 residue 78 SER Chi-restraints excluded: chain 1 residue 80 ASP Chi-restraints excluded: chain 1 residue 92 ASP Chi-restraints excluded: chain 2 residue 78 SER Chi-restraints excluded: chain 2 residue 92 ASP Chi-restraints excluded: chain 3 residue 26 CYS Chi-restraints excluded: chain 3 residue 88 SER Chi-restraints excluded: chain 3 residue 92 ASP Chi-restraints excluded: chain 4 residue 78 SER Chi-restraints excluded: chain 4 residue 87 MET Chi-restraints excluded: chain 4 residue 92 ASP Chi-restraints excluded: chain 5 residue 26 CYS Chi-restraints excluded: chain 5 residue 80 ASP Chi-restraints excluded: chain 5 residue 92 ASP Chi-restraints excluded: chain 6 residue 78 SER Chi-restraints excluded: chain 6 residue 92 ASP Chi-restraints excluded: chain 7 residue 26 CYS Chi-restraints excluded: chain 7 residue 78 SER Chi-restraints excluded: chain 7 residue 88 SER Chi-restraints excluded: chain 7 residue 92 ASP Chi-restraints excluded: chain 8 residue 26 CYS Chi-restraints excluded: chain 8 residue 49 SER Chi-restraints excluded: chain 8 residue 85 MET Chi-restraints excluded: chain 8 residue 87 MET Chi-restraints excluded: chain 9 residue 92 ASP Chi-restraints excluded: chain a residue 78 SER Chi-restraints excluded: chain a residue 85 MET Chi-restraints excluded: chain a residue 92 ASP Chi-restraints excluded: chain b residue 78 SER Chi-restraints excluded: chain b residue 80 ASP Chi-restraints excluded: chain b residue 92 ASP Chi-restraints excluded: chain b residue 94 ILE Chi-restraints excluded: chain c residue 80 ASP Chi-restraints excluded: chain c residue 88 SER Chi-restraints excluded: chain c residue 92 ASP Chi-restraints excluded: chain d residue 4 LEU Chi-restraints excluded: chain d residue 26 CYS Chi-restraints excluded: chain d residue 49 SER Chi-restraints excluded: chain d residue 78 SER Chi-restraints excluded: chain d residue 92 ASP Chi-restraints excluded: chain e residue 88 SER Chi-restraints excluded: chain e residue 92 ASP Chi-restraints excluded: chain f residue 26 CYS Chi-restraints excluded: chain f residue 49 SER Chi-restraints excluded: chain f residue 78 SER Chi-restraints excluded: chain f residue 80 ASP Chi-restraints excluded: chain f residue 85 MET Chi-restraints excluded: chain f residue 92 ASP Chi-restraints excluded: chain g residue 49 SER Chi-restraints excluded: chain g residue 78 SER Chi-restraints excluded: chain g residue 92 ASP Chi-restraints excluded: chain g residue 94 ILE Chi-restraints excluded: chain h residue 26 CYS Chi-restraints excluded: chain h residue 78 SER Chi-restraints excluded: chain h residue 87 MET Chi-restraints excluded: chain h residue 92 ASP Chi-restraints excluded: chain i residue 26 CYS Chi-restraints excluded: chain i residue 78 SER Chi-restraints excluded: chain i residue 80 ASP Chi-restraints excluded: chain i residue 92 ASP Chi-restraints excluded: chain j residue 80 ASP Chi-restraints excluded: chain j residue 92 ASP Chi-restraints excluded: chain k residue 26 CYS Chi-restraints excluded: chain k residue 78 SER Chi-restraints excluded: chain k residue 80 ASP Chi-restraints excluded: chain k residue 92 ASP Chi-restraints excluded: chain l residue 49 SER Chi-restraints excluded: chain l residue 59 ARG Chi-restraints excluded: chain m residue 78 SER Chi-restraints excluded: chain z residue 92 ASP Chi-restraints excluded: chain AA residue 92 ASP Chi-restraints excluded: chain AB residue 88 SER Chi-restraints excluded: chain AB residue 92 ASP Chi-restraints excluded: chain AC residue 92 ASP Chi-restraints excluded: chain AC residue 94 ILE Chi-restraints excluded: chain AD residue 88 SER Chi-restraints excluded: chain AD residue 92 ASP Chi-restraints excluded: chain AE residue 4 LEU Chi-restraints excluded: chain AE residue 26 CYS Chi-restraints excluded: chain AE residue 78 SER Chi-restraints excluded: chain AE residue 92 ASP Chi-restraints excluded: chain AF residue 78 SER Chi-restraints excluded: chain AF residue 80 ASP Chi-restraints excluded: chain AF residue 92 ASP Chi-restraints excluded: chain AG residue 49 SER Chi-restraints excluded: chain AG residue 78 SER Chi-restraints excluded: chain AG residue 80 ASP Chi-restraints excluded: chain AG residue 85 MET Chi-restraints excluded: chain AG residue 92 ASP Chi-restraints excluded: chain AH residue 80 ASP Chi-restraints excluded: chain AH residue 92 ASP Chi-restraints excluded: chain AI residue 78 SER Chi-restraints excluded: chain AI residue 80 ASP Chi-restraints excluded: chain AI residue 88 SER Chi-restraints excluded: chain AI residue 92 ASP Chi-restraints excluded: chain AJ residue 80 ASP Chi-restraints excluded: chain AJ residue 92 ASP Chi-restraints excluded: chain AJ residue 94 ILE Chi-restraints excluded: chain AK residue 80 ASP Chi-restraints excluded: chain AK residue 92 ASP Chi-restraints excluded: chain AL residue 26 CYS Chi-restraints excluded: chain AL residue 78 SER Chi-restraints excluded: chain AL residue 80 ASP Chi-restraints excluded: chain AL residue 85 MET Chi-restraints excluded: chain AL residue 88 SER Chi-restraints excluded: chain AL residue 92 ASP Chi-restraints excluded: chain AM residue 80 ASP Chi-restraints excluded: chain AM residue 92 ASP Chi-restraints excluded: chain AN residue 78 SER Chi-restraints excluded: chain AN residue 88 SER Chi-restraints excluded: chain AN residue 92 ASP Chi-restraints excluded: chain AO residue 49 SER Chi-restraints excluded: chain AO residue 80 ASP Chi-restraints excluded: chain AO residue 92 ASP Chi-restraints excluded: chain AP residue 80 ASP Chi-restraints excluded: chain AP residue 92 ASP Chi-restraints excluded: chain AQ residue 4 LEU Chi-restraints excluded: chain AQ residue 26 CYS Chi-restraints excluded: chain AQ residue 92 ASP Chi-restraints excluded: chain AR residue 49 SER Chi-restraints excluded: chain AR residue 78 SER Chi-restraints excluded: chain AR residue 87 MET Chi-restraints excluded: chain AS residue 88 SER Chi-restraints excluded: chain AS residue 92 ASP Chi-restraints excluded: chain AT residue 49 SER Chi-restraints excluded: chain AT residue 78 SER Chi-restraints excluded: chain AT residue 92 ASP Chi-restraints excluded: chain AU residue 49 SER Chi-restraints excluded: chain AU residue 92 ASP Chi-restraints excluded: chain AV residue 80 ASP Chi-restraints excluded: chain AV residue 88 SER Chi-restraints excluded: chain AV residue 92 ASP Chi-restraints excluded: chain AW residue 80 ASP Chi-restraints excluded: chain AW residue 92 ASP Chi-restraints excluded: chain AX residue 92 ASP Chi-restraints excluded: chain AY residue 49 SER Chi-restraints excluded: chain AY residue 78 SER Chi-restraints excluded: chain AY residue 80 ASP Chi-restraints excluded: chain AY residue 92 ASP Chi-restraints excluded: chain AZ residue 78 SER Chi-restraints excluded: chain AZ residue 92 ASP Chi-restraints excluded: chain A0 residue 26 CYS Chi-restraints excluded: chain A0 residue 88 SER Chi-restraints excluded: chain A0 residue 92 ASP Chi-restraints excluded: chain A1 residue 78 SER Chi-restraints excluded: chain A1 residue 87 MET Chi-restraints excluded: chain A1 residue 92 ASP Chi-restraints excluded: chain A2 residue 80 ASP Chi-restraints excluded: chain A2 residue 92 ASP Chi-restraints excluded: chain A3 residue 26 CYS Chi-restraints excluded: chain A3 residue 80 ASP Chi-restraints excluded: chain A3 residue 92 ASP Chi-restraints excluded: chain A4 residue 78 SER Chi-restraints excluded: chain A4 residue 92 ASP Chi-restraints excluded: chain A5 residue 26 CYS Chi-restraints excluded: chain A5 residue 78 SER Chi-restraints excluded: chain A5 residue 88 SER Chi-restraints excluded: chain A5 residue 92 ASP Chi-restraints excluded: chain A6 residue 26 CYS Chi-restraints excluded: chain A6 residue 49 SER Chi-restraints excluded: chain A6 residue 85 MET Chi-restraints excluded: chain A6 residue 87 MET Chi-restraints excluded: chain A7 residue 92 ASP Chi-restraints excluded: chain A8 residue 78 SER Chi-restraints excluded: chain A8 residue 85 MET Chi-restraints excluded: chain A8 residue 92 ASP Chi-restraints excluded: chain A9 residue 78 SER Chi-restraints excluded: chain A9 residue 80 ASP Chi-restraints excluded: chain A9 residue 92 ASP Chi-restraints excluded: chain A9 residue 94 ILE Chi-restraints excluded: chain BA residue 80 ASP Chi-restraints excluded: chain BA residue 88 SER Chi-restraints excluded: chain BA residue 92 ASP Chi-restraints excluded: chain BB residue 4 LEU Chi-restraints excluded: chain BB residue 26 CYS Chi-restraints excluded: chain BB residue 49 SER Chi-restraints excluded: chain BB residue 78 SER Chi-restraints excluded: chain BB residue 92 ASP Chi-restraints excluded: chain BC residue 88 SER Chi-restraints excluded: chain BC residue 92 ASP Chi-restraints excluded: chain BD residue 26 CYS Chi-restraints excluded: chain BD residue 49 SER Chi-restraints excluded: chain BD residue 78 SER Chi-restraints excluded: chain BD residue 80 ASP Chi-restraints excluded: chain BD residue 85 MET Chi-restraints excluded: chain BD residue 92 ASP Chi-restraints excluded: chain BE residue 49 SER Chi-restraints excluded: chain BE residue 78 SER Chi-restraints excluded: chain BE residue 92 ASP Chi-restraints excluded: chain BE residue 94 ILE Chi-restraints excluded: chain BF residue 26 CYS Chi-restraints excluded: chain BF residue 78 SER Chi-restraints excluded: chain BF residue 87 MET Chi-restraints excluded: chain BF residue 92 ASP Chi-restraints excluded: chain BG residue 26 CYS Chi-restraints excluded: chain BG residue 78 SER Chi-restraints excluded: chain BG residue 80 ASP Chi-restraints excluded: chain BG residue 92 ASP Chi-restraints excluded: chain BH residue 80 ASP Chi-restraints excluded: chain BH residue 92 ASP Chi-restraints excluded: chain BI residue 26 CYS Chi-restraints excluded: chain BI residue 78 SER Chi-restraints excluded: chain BI residue 80 ASP Chi-restraints excluded: chain BI residue 92 ASP Chi-restraints excluded: chain BJ residue 49 SER Chi-restraints excluded: chain BJ residue 59 ARG Chi-restraints excluded: chain BK residue 78 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1200 random chunks: chunk 605 optimal weight: 30.0000 chunk 338 optimal weight: 0.6980 chunk 906 optimal weight: 9.9990 chunk 742 optimal weight: 7.9990 chunk 300 optimal weight: 10.0000 chunk 1091 optimal weight: 6.9990 chunk 1179 optimal weight: 50.0000 chunk 972 optimal weight: 0.0770 chunk 1082 optimal weight: 8.9990 chunk 372 optimal weight: 0.9980 chunk 875 optimal weight: 3.9990 overall best weight: 2.5542 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 66 HIS R 66 HIS 1 66 HIS a 66 HIS k 66 HIS l 66 HIS r 66 HIS w 66 HIS AA 66 HIS AO 66 HIS AY 66 HIS A8 66 HIS BI 66 HIS BO 66 HIS BP 66 HIS BQ 66 HIS BS 66 HIS Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7154 moved from start: 0.2915 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 98880 Z= 0.219 Angle : 0.585 6.352 133080 Z= 0.298 Chirality : 0.041 0.137 14040 Planarity : 0.006 0.066 17760 Dihedral : 5.512 21.973 13800 Min Nonbonded Distance : 2.182 Molprobity Statistics. All-atom Clashscore : 4.17 Ramachandran Plot: Outliers : 0.00 % Allowed : 13.96 % Favored : 86.04 % Rotamer: Outliers : 5.15 % Allowed : 11.06 % Favored : 83.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.95 (0.08), residues: 12240 helix: -1.46 (0.09), residues: 2880 sheet: -2.28 (0.08), residues: 3480 loop : -1.89 (0.09), residues: 5880 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.004 0.002 HIS g 66 PHE 0.015 0.002 PHE F 25 TYR 0.008 0.001 TYR R 9 ARG 0.009 0.000 ARGBK 46 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24480 Ramachandran restraints generated. 12240 Oldfield, 0 Emsley, 12240 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24480 Ramachandran restraints generated. 12240 Oldfield, 0 Emsley, 12240 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2645 residues out of total 9960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 513 poor density : 2132 time to evaluate : 8.058 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 21 ARG cc_start: 0.7659 (mmm160) cc_final: 0.7432 (mmm160) REVERT: F 68 ARG cc_start: 0.8671 (ttm170) cc_final: 0.8467 (ttm170) REVERT: H 73 ASP cc_start: 0.8989 (m-30) cc_final: 0.8788 (m-30) REVERT: H 85 MET cc_start: 0.8973 (ttm) cc_final: 0.8740 (ttm) REVERT: I 104 GLU cc_start: 0.6964 (pt0) cc_final: 0.5798 (pm20) REVERT: J 19 GLU cc_start: 0.8593 (tt0) cc_final: 0.8389 (tt0) REVERT: J 70 GLU cc_start: 0.8796 (pm20) cc_final: 0.8112 (pm20) REVERT: K 104 GLU cc_start: 0.6579 (tt0) cc_final: 0.6349 (tt0) REVERT: L 70 GLU cc_start: 0.8833 (pm20) cc_final: 0.8402 (pm20) REVERT: M 70 GLU cc_start: 0.8864 (pm20) cc_final: 0.8404 (pm20) REVERT: N 59 ARG cc_start: 0.8602 (ptp90) cc_final: 0.8326 (mtm110) REVERT: P 70 GLU cc_start: 0.8781 (pm20) cc_final: 0.8552 (pm20) REVERT: Q 70 GLU cc_start: 0.8768 (pm20) cc_final: 0.8467 (pm20) REVERT: S 103 LYS cc_start: 0.8505 (mtmm) cc_final: 0.8222 (tttm) REVERT: T 70 GLU cc_start: 0.8529 (pm20) cc_final: 0.8313 (pm20) REVERT: U 59 ARG cc_start: 0.8646 (ptp90) cc_final: 0.8124 (mtm110) REVERT: V 70 GLU cc_start: 0.8771 (pm20) cc_final: 0.8527 (pm20) REVERT: V 103 LYS cc_start: 0.8569 (mtmm) cc_final: 0.8273 (tttm) REVERT: V 104 GLU cc_start: 0.6469 (tt0) cc_final: 0.6264 (tt0) REVERT: X 104 GLU cc_start: 0.6653 (tt0) cc_final: 0.6369 (tt0) REVERT: Y 70 GLU cc_start: 0.8801 (pm20) cc_final: 0.8492 (pm20) REVERT: 0 103 LYS cc_start: 0.8587 (mtmm) cc_final: 0.8244 (tttm) REVERT: 2 85 MET cc_start: 0.8891 (ttm) cc_final: 0.8497 (ttm) REVERT: 3 70 GLU cc_start: 0.8883 (pm20) cc_final: 0.7984 (pm20) REVERT: 3 103 LYS cc_start: 0.8409 (mtmm) cc_final: 0.8060 (tttm) REVERT: 4 69 ASP cc_start: 0.8885 (p0) cc_final: 0.8657 (p0) REVERT: 4 70 GLU cc_start: 0.8685 (pm20) cc_final: 0.8407 (pm20) REVERT: 4 87 MET cc_start: 0.8626 (mtm) cc_final: 0.8294 (mtp) REVERT: 5 70 GLU cc_start: 0.8797 (pm20) cc_final: 0.8588 (pm20) REVERT: 6 59 ARG cc_start: 0.8442 (ptp90) cc_final: 0.8212 (mtm110) REVERT: 6 70 GLU cc_start: 0.8919 (pm20) cc_final: 0.8645 (pm20) REVERT: 7 70 GLU cc_start: 0.8855 (pm20) cc_final: 0.8533 (pm20) REVERT: 8 70 GLU cc_start: 0.8778 (pm20) cc_final: 0.8529 (pm20) REVERT: 9 68 ARG cc_start: 0.8672 (ttm-80) cc_final: 0.8081 (mtt-85) REVERT: 9 70 GLU cc_start: 0.8814 (pm20) cc_final: 0.8306 (pm20) REVERT: 9 103 LYS cc_start: 0.8544 (mtmm) cc_final: 0.8309 (tttp) REVERT: a 103 LYS cc_start: 0.8607 (mtmm) cc_final: 0.8262 (tttm) REVERT: b 70 GLU cc_start: 0.8780 (pm20) cc_final: 0.8476 (pm20) REVERT: c 70 GLU cc_start: 0.8883 (pm20) cc_final: 0.8354 (pm20) REVERT: e 15 ASP cc_start: 0.8188 (m-30) cc_final: 0.7965 (t0) REVERT: f 70 GLU cc_start: 0.8697 (pm20) cc_final: 0.8312 (pm20) REVERT: h 59 ARG cc_start: 0.8510 (ptp90) cc_final: 0.8305 (mtm-85) REVERT: h 70 GLU cc_start: 0.8792 (pm20) cc_final: 0.8241 (pm20) REVERT: h 103 LYS cc_start: 0.8428 (mtmt) cc_final: 0.8211 (tttm) REVERT: i 70 GLU cc_start: 0.8842 (pm20) cc_final: 0.8586 (pm20) REVERT: i 83 LEU cc_start: 0.9307 (OUTLIER) cc_final: 0.9102 (tm) REVERT: j 103 LYS cc_start: 0.8504 (mtmt) cc_final: 0.8194 (tttm) REVERT: k 103 LYS cc_start: 0.8554 (mtmt) cc_final: 0.8341 (tttm) REVERT: m 4 LEU cc_start: 0.3151 (OUTLIER) cc_final: 0.2755 (tm) REVERT: n 85 MET cc_start: 0.6708 (ttm) cc_final: 0.6366 (ttm) REVERT: o 11 LEU cc_start: 0.9456 (mt) cc_final: 0.9185 (mt) REVERT: p 104 GLU cc_start: 0.6418 (tt0) cc_final: 0.6043 (tt0) REVERT: AB 21 ARG cc_start: 0.7648 (mmm160) cc_final: 0.7428 (mmm160) REVERT: AC 68 ARG cc_start: 0.8665 (ttm170) cc_final: 0.8461 (ttm170) REVERT: AE 85 MET cc_start: 0.8968 (ttm) cc_final: 0.8739 (ttm) REVERT: AF 104 GLU cc_start: 0.6968 (pt0) cc_final: 0.5806 (pm20) REVERT: AG 70 GLU cc_start: 0.8797 (pm20) cc_final: 0.8110 (pm20) REVERT: AH 104 GLU cc_start: 0.6586 (tt0) cc_final: 0.6357 (tt0) REVERT: AI 70 GLU cc_start: 0.8832 (pm20) cc_final: 0.8399 (pm20) REVERT: AJ 70 GLU cc_start: 0.8862 (pm20) cc_final: 0.8403 (pm20) REVERT: AK 59 ARG cc_start: 0.8599 (ptp90) cc_final: 0.8328 (mtm110) REVERT: AM 70 GLU cc_start: 0.8784 (pm20) cc_final: 0.8555 (pm20) REVERT: AN 70 GLU cc_start: 0.8769 (pm20) cc_final: 0.8468 (pm20) REVERT: AP 103 LYS cc_start: 0.8510 (mtmm) cc_final: 0.8213 (tttm) REVERT: AQ 70 GLU cc_start: 0.8534 (pm20) cc_final: 0.8316 (pm20) REVERT: AR 59 ARG cc_start: 0.8645 (ptp90) cc_final: 0.8129 (mtm110) REVERT: AS 70 GLU cc_start: 0.8775 (pm20) cc_final: 0.8527 (pm20) REVERT: AS 103 LYS cc_start: 0.8572 (mtmm) cc_final: 0.8273 (tttm) REVERT: AS 104 GLU cc_start: 0.6467 (tt0) cc_final: 0.6259 (tt0) REVERT: AU 104 GLU cc_start: 0.6649 (tt0) cc_final: 0.6367 (tt0) REVERT: AV 70 GLU cc_start: 0.8801 (pm20) cc_final: 0.8491 (pm20) REVERT: AX 103 LYS cc_start: 0.8586 (mtmm) cc_final: 0.8242 (tttm) REVERT: AZ 85 MET cc_start: 0.8898 (ttm) cc_final: 0.8492 (ttm) REVERT: A0 70 GLU cc_start: 0.8882 (pm20) cc_final: 0.7976 (pm20) REVERT: A0 103 LYS cc_start: 0.8410 (mtmm) cc_final: 0.8063 (tttm) REVERT: A1 69 ASP cc_start: 0.8882 (p0) cc_final: 0.8659 (p0) REVERT: A1 70 GLU cc_start: 0.8684 (pm20) cc_final: 0.8407 (pm20) REVERT: A1 87 MET cc_start: 0.8624 (mtm) cc_final: 0.8297 (mtp) REVERT: A3 70 GLU cc_start: 0.8798 (pm20) cc_final: 0.8593 (pm20) REVERT: A4 59 ARG cc_start: 0.8442 (ptp90) cc_final: 0.8212 (mtm110) REVERT: A4 70 GLU cc_start: 0.8918 (pm20) cc_final: 0.8647 (pm20) REVERT: A5 70 GLU cc_start: 0.8865 (pm20) cc_final: 0.8544 (pm20) REVERT: A6 70 GLU cc_start: 0.8777 (pm20) cc_final: 0.8525 (pm20) REVERT: A7 68 ARG cc_start: 0.8669 (ttm-80) cc_final: 0.8075 (mtt-85) REVERT: A7 70 GLU cc_start: 0.8813 (pm20) cc_final: 0.8306 (pm20) REVERT: A7 103 LYS cc_start: 0.8542 (mtmm) cc_final: 0.8310 (tttp) REVERT: A8 103 LYS cc_start: 0.8607 (mtmm) cc_final: 0.8260 (tttm) REVERT: A9 70 GLU cc_start: 0.8776 (pm20) cc_final: 0.8474 (pm20) REVERT: BA 70 GLU cc_start: 0.8880 (pm20) cc_final: 0.8355 (pm20) REVERT: BC 15 ASP cc_start: 0.8185 (m-30) cc_final: 0.7963 (t0) REVERT: BD 70 GLU cc_start: 0.8696 (pm20) cc_final: 0.8311 (pm20) REVERT: BF 59 ARG cc_start: 0.8509 (ptp90) cc_final: 0.8306 (mtm-85) REVERT: BF 70 GLU cc_start: 0.8791 (pm20) cc_final: 0.8237 (pm20) REVERT: BF 103 LYS cc_start: 0.8425 (mtmt) cc_final: 0.8212 (tttm) REVERT: BG 70 GLU cc_start: 0.8841 (pm20) cc_final: 0.8584 (pm20) REVERT: BG 83 LEU cc_start: 0.9305 (OUTLIER) cc_final: 0.9102 (tm) REVERT: BH 103 LYS cc_start: 0.8502 (mtmt) cc_final: 0.8198 (tttm) REVERT: BI 103 LYS cc_start: 0.8550 (mtmt) cc_final: 0.8341 (tttm) REVERT: BK 4 LEU cc_start: 0.3156 (OUTLIER) cc_final: 0.2764 (tm) REVERT: BL 85 MET cc_start: 0.6916 (ttm) cc_final: 0.6628 (ttm) REVERT: BM 11 LEU cc_start: 0.9462 (mt) cc_final: 0.9189 (mt) REVERT: BN 104 GLU cc_start: 0.6415 (tt0) cc_final: 0.6044 (tt0) outliers start: 513 outliers final: 403 residues processed: 2341 average time/residue: 0.8859 time to fit residues: 3507.4077 Evaluate side-chains 2427 residues out of total 9960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 407 poor density : 2020 time to evaluate : 7.874 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 26 CYS Chi-restraints excluded: chain A residue 80 ASP Chi-restraints excluded: chain A residue 85 MET Chi-restraints excluded: chain A residue 92 ASP Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain C residue 4 LEU Chi-restraints excluded: chain C residue 92 ASP Chi-restraints excluded: chain D residue 92 ASP Chi-restraints excluded: chain E residue 88 SER Chi-restraints excluded: chain F residue 92 ASP Chi-restraints excluded: chain G residue 26 CYS Chi-restraints excluded: chain G residue 88 SER Chi-restraints excluded: chain G residue 92 ASP Chi-restraints excluded: chain H residue 4 LEU Chi-restraints excluded: chain H residue 26 CYS Chi-restraints excluded: chain H residue 49 SER Chi-restraints excluded: chain H residue 92 ASP Chi-restraints excluded: chain I residue 26 CYS Chi-restraints excluded: chain I residue 78 SER Chi-restraints excluded: chain I residue 80 ASP Chi-restraints excluded: chain I residue 92 ASP Chi-restraints excluded: chain J residue 26 CYS Chi-restraints excluded: chain J residue 78 SER Chi-restraints excluded: chain J residue 85 MET Chi-restraints excluded: chain K residue 4 LEU Chi-restraints excluded: chain K residue 26 CYS Chi-restraints excluded: chain K residue 78 SER Chi-restraints excluded: chain K residue 80 ASP Chi-restraints excluded: chain K residue 92 ASP Chi-restraints excluded: chain L residue 78 SER Chi-restraints excluded: chain L residue 80 ASP Chi-restraints excluded: chain L residue 88 SER Chi-restraints excluded: chain L residue 92 ASP Chi-restraints excluded: chain M residue 4 LEU Chi-restraints excluded: chain M residue 26 CYS Chi-restraints excluded: chain M residue 59 ARG Chi-restraints excluded: chain M residue 80 ASP Chi-restraints excluded: chain M residue 92 ASP Chi-restraints excluded: chain M residue 94 ILE Chi-restraints excluded: chain N residue 26 CYS Chi-restraints excluded: chain N residue 49 SER Chi-restraints excluded: chain N residue 80 ASP Chi-restraints excluded: chain N residue 92 ASP Chi-restraints excluded: chain O residue 78 SER Chi-restraints excluded: chain O residue 80 ASP Chi-restraints excluded: chain O residue 83 LEU Chi-restraints excluded: chain O residue 85 MET Chi-restraints excluded: chain O residue 88 SER Chi-restraints excluded: chain P residue 4 LEU Chi-restraints excluded: chain P residue 26 CYS Chi-restraints excluded: chain P residue 49 SER Chi-restraints excluded: chain P residue 78 SER Chi-restraints excluded: chain P residue 80 ASP Chi-restraints excluded: chain P residue 92 ASP Chi-restraints excluded: chain Q residue 26 CYS Chi-restraints excluded: chain Q residue 78 SER Chi-restraints excluded: chain Q residue 80 ASP Chi-restraints excluded: chain Q residue 88 SER Chi-restraints excluded: chain Q residue 92 ASP Chi-restraints excluded: chain R residue 49 SER Chi-restraints excluded: chain R residue 78 SER Chi-restraints excluded: chain R residue 80 ASP Chi-restraints excluded: chain R residue 87 MET Chi-restraints excluded: chain R residue 92 ASP Chi-restraints excluded: chain S residue 26 CYS Chi-restraints excluded: chain S residue 49 SER Chi-restraints excluded: chain S residue 80 ASP Chi-restraints excluded: chain S residue 92 ASP Chi-restraints excluded: chain T residue 26 CYS Chi-restraints excluded: chain T residue 49 SER Chi-restraints excluded: chain T residue 80 ASP Chi-restraints excluded: chain T residue 92 ASP Chi-restraints excluded: chain U residue 26 CYS Chi-restraints excluded: chain U residue 78 SER Chi-restraints excluded: chain U residue 80 ASP Chi-restraints excluded: chain U residue 92 ASP Chi-restraints excluded: chain V residue 26 CYS Chi-restraints excluded: chain V residue 78 SER Chi-restraints excluded: chain V residue 87 MET Chi-restraints excluded: chain V residue 88 SER Chi-restraints excluded: chain V residue 92 ASP Chi-restraints excluded: chain W residue 26 CYS Chi-restraints excluded: chain W residue 49 SER Chi-restraints excluded: chain W residue 78 SER Chi-restraints excluded: chain W residue 80 ASP Chi-restraints excluded: chain W residue 83 LEU Chi-restraints excluded: chain W residue 92 ASP Chi-restraints excluded: chain X residue 26 CYS Chi-restraints excluded: chain X residue 78 SER Chi-restraints excluded: chain X residue 92 ASP Chi-restraints excluded: chain Y residue 11 LEU Chi-restraints excluded: chain Y residue 26 CYS Chi-restraints excluded: chain Y residue 80 ASP Chi-restraints excluded: chain Y residue 83 LEU Chi-restraints excluded: chain Y residue 88 SER Chi-restraints excluded: chain Z residue 26 CYS Chi-restraints excluded: chain Z residue 80 ASP Chi-restraints excluded: chain Z residue 92 ASP Chi-restraints excluded: chain 0 residue 26 CYS Chi-restraints excluded: chain 0 residue 92 ASP Chi-restraints excluded: chain 1 residue 4 LEU Chi-restraints excluded: chain 1 residue 26 CYS Chi-restraints excluded: chain 1 residue 49 SER Chi-restraints excluded: chain 1 residue 78 SER Chi-restraints excluded: chain 1 residue 80 ASP Chi-restraints excluded: chain 1 residue 92 ASP Chi-restraints excluded: chain 2 residue 26 CYS Chi-restraints excluded: chain 2 residue 78 SER Chi-restraints excluded: chain 2 residue 80 ASP Chi-restraints excluded: chain 2 residue 92 ASP Chi-restraints excluded: chain 3 residue 26 CYS Chi-restraints excluded: chain 3 residue 49 SER Chi-restraints excluded: chain 3 residue 78 SER Chi-restraints excluded: chain 3 residue 80 ASP Chi-restraints excluded: chain 3 residue 83 LEU Chi-restraints excluded: chain 3 residue 88 SER Chi-restraints excluded: chain 4 residue 26 CYS Chi-restraints excluded: chain 4 residue 78 SER Chi-restraints excluded: chain 5 residue 26 CYS Chi-restraints excluded: chain 5 residue 80 ASP Chi-restraints excluded: chain 5 residue 83 LEU Chi-restraints excluded: chain 5 residue 92 ASP Chi-restraints excluded: chain 6 residue 26 CYS Chi-restraints excluded: chain 6 residue 78 SER Chi-restraints excluded: chain 6 residue 92 ASP Chi-restraints excluded: chain 7 residue 26 CYS Chi-restraints excluded: chain 7 residue 49 SER Chi-restraints excluded: chain 7 residue 78 SER Chi-restraints excluded: chain 7 residue 80 ASP Chi-restraints excluded: chain 7 residue 88 SER Chi-restraints excluded: chain 8 residue 4 LEU Chi-restraints excluded: chain 8 residue 26 CYS Chi-restraints excluded: chain 8 residue 49 SER Chi-restraints excluded: chain 8 residue 80 ASP Chi-restraints excluded: chain 8 residue 85 MET Chi-restraints excluded: chain 8 residue 92 ASP Chi-restraints excluded: chain 9 residue 26 CYS Chi-restraints excluded: chain 9 residue 49 SER Chi-restraints excluded: chain 9 residue 80 ASP Chi-restraints excluded: chain 9 residue 92 ASP Chi-restraints excluded: chain a residue 26 CYS Chi-restraints excluded: chain a residue 49 SER Chi-restraints excluded: chain a residue 78 SER Chi-restraints excluded: chain a residue 85 MET Chi-restraints excluded: chain a residue 92 ASP Chi-restraints excluded: chain b residue 26 CYS Chi-restraints excluded: chain b residue 78 SER Chi-restraints excluded: chain b residue 80 ASP Chi-restraints excluded: chain b residue 92 ASP Chi-restraints excluded: chain c residue 26 CYS Chi-restraints excluded: chain c residue 80 ASP Chi-restraints excluded: chain c residue 87 MET Chi-restraints excluded: chain c residue 88 SER Chi-restraints excluded: chain d residue 49 SER Chi-restraints excluded: chain d residue 78 SER Chi-restraints excluded: chain d residue 80 ASP Chi-restraints excluded: chain e residue 49 SER Chi-restraints excluded: chain e residue 78 SER Chi-restraints excluded: chain e residue 80 ASP Chi-restraints excluded: chain e residue 88 SER Chi-restraints excluded: chain e residue 92 ASP Chi-restraints excluded: chain f residue 26 CYS Chi-restraints excluded: chain f residue 49 SER Chi-restraints excluded: chain f residue 78 SER Chi-restraints excluded: chain f residue 80 ASP Chi-restraints excluded: chain f residue 83 LEU Chi-restraints excluded: chain f residue 85 MET Chi-restraints excluded: chain f residue 92 ASP Chi-restraints excluded: chain g residue 26 CYS Chi-restraints excluded: chain g residue 49 SER Chi-restraints excluded: chain g residue 78 SER Chi-restraints excluded: chain g residue 80 ASP Chi-restraints excluded: chain g residue 92 ASP Chi-restraints excluded: chain h residue 26 CYS Chi-restraints excluded: chain h residue 49 SER Chi-restraints excluded: chain h residue 78 SER Chi-restraints excluded: chain h residue 80 ASP Chi-restraints excluded: chain i residue 26 CYS Chi-restraints excluded: chain i residue 78 SER Chi-restraints excluded: chain i residue 83 LEU Chi-restraints excluded: chain j residue 26 CYS Chi-restraints excluded: chain j residue 80 ASP Chi-restraints excluded: chain j residue 92 ASP Chi-restraints excluded: chain k residue 26 CYS Chi-restraints excluded: chain k residue 78 SER Chi-restraints excluded: chain k residue 80 ASP Chi-restraints excluded: chain k residue 92 ASP Chi-restraints excluded: chain l residue 4 LEU Chi-restraints excluded: chain l residue 49 SER Chi-restraints excluded: chain l residue 78 SER Chi-restraints excluded: chain l residue 80 ASP Chi-restraints excluded: chain m residue 4 LEU Chi-restraints excluded: chain m residue 78 SER Chi-restraints excluded: chain m residue 80 ASP Chi-restraints excluded: chain m residue 84 THR Chi-restraints excluded: chain n residue 4 LEU Chi-restraints excluded: chain n residue 49 SER Chi-restraints excluded: chain r residue 4 LEU Chi-restraints excluded: chain s residue 4 LEU Chi-restraints excluded: chain t residue 4 LEU Chi-restraints excluded: chain u residue 4 LEU Chi-restraints excluded: chain v residue 4 LEU Chi-restraints excluded: chain w residue 4 LEU Chi-restraints excluded: chain x residue 4 LEU Chi-restraints excluded: chain z residue 92 ASP Chi-restraints excluded: chain AA residue 4 LEU Chi-restraints excluded: chain AA residue 92 ASP Chi-restraints excluded: chain AB residue 88 SER Chi-restraints excluded: chain AC residue 92 ASP Chi-restraints excluded: chain AD residue 26 CYS Chi-restraints excluded: chain AD residue 88 SER Chi-restraints excluded: chain AD residue 92 ASP Chi-restraints excluded: chain AE residue 4 LEU Chi-restraints excluded: chain AE residue 26 CYS Chi-restraints excluded: chain AE residue 49 SER Chi-restraints excluded: chain AE residue 92 ASP Chi-restraints excluded: chain AF residue 26 CYS Chi-restraints excluded: chain AF residue 78 SER Chi-restraints excluded: chain AF residue 80 ASP Chi-restraints excluded: chain AF residue 92 ASP Chi-restraints excluded: chain AG residue 26 CYS Chi-restraints excluded: chain AG residue 78 SER Chi-restraints excluded: chain AG residue 85 MET Chi-restraints excluded: chain AH residue 4 LEU Chi-restraints excluded: chain AH residue 26 CYS Chi-restraints excluded: chain AH residue 78 SER Chi-restraints excluded: chain AH residue 80 ASP Chi-restraints excluded: chain AH residue 92 ASP Chi-restraints excluded: chain AI residue 78 SER Chi-restraints excluded: chain AI residue 80 ASP Chi-restraints excluded: chain AI residue 88 SER Chi-restraints excluded: chain AI residue 92 ASP Chi-restraints excluded: chain AJ residue 4 LEU Chi-restraints excluded: chain AJ residue 26 CYS Chi-restraints excluded: chain AJ residue 59 ARG Chi-restraints excluded: chain AJ residue 80 ASP Chi-restraints excluded: chain AJ residue 92 ASP Chi-restraints excluded: chain AJ residue 94 ILE Chi-restraints excluded: chain AK residue 26 CYS Chi-restraints excluded: chain AK residue 49 SER Chi-restraints excluded: chain AK residue 80 ASP Chi-restraints excluded: chain AK residue 92 ASP Chi-restraints excluded: chain AL residue 78 SER Chi-restraints excluded: chain AL residue 80 ASP Chi-restraints excluded: chain AL residue 83 LEU Chi-restraints excluded: chain AL residue 85 MET Chi-restraints excluded: chain AL residue 88 SER Chi-restraints excluded: chain AM residue 4 LEU Chi-restraints excluded: chain AM residue 26 CYS Chi-restraints excluded: chain AM residue 49 SER Chi-restraints excluded: chain AM residue 78 SER Chi-restraints excluded: chain AM residue 80 ASP Chi-restraints excluded: chain AM residue 92 ASP Chi-restraints excluded: chain AN residue 26 CYS Chi-restraints excluded: chain AN residue 78 SER Chi-restraints excluded: chain AN residue 80 ASP Chi-restraints excluded: chain AN residue 88 SER Chi-restraints excluded: chain AN residue 92 ASP Chi-restraints excluded: chain AO residue 49 SER Chi-restraints excluded: chain AO residue 78 SER Chi-restraints excluded: chain AO residue 80 ASP Chi-restraints excluded: chain AO residue 87 MET Chi-restraints excluded: chain AO residue 92 ASP Chi-restraints excluded: chain AP residue 26 CYS Chi-restraints excluded: chain AP residue 49 SER Chi-restraints excluded: chain AP residue 80 ASP Chi-restraints excluded: chain AP residue 92 ASP Chi-restraints excluded: chain AQ residue 26 CYS Chi-restraints excluded: chain AQ residue 49 SER Chi-restraints excluded: chain AQ residue 80 ASP Chi-restraints excluded: chain AQ residue 92 ASP Chi-restraints excluded: chain AR residue 26 CYS Chi-restraints excluded: chain AR residue 78 SER Chi-restraints excluded: chain AR residue 80 ASP Chi-restraints excluded: chain AR residue 92 ASP Chi-restraints excluded: chain AS residue 26 CYS Chi-restraints excluded: chain AS residue 78 SER Chi-restraints excluded: chain AS residue 87 MET Chi-restraints excluded: chain AS residue 88 SER Chi-restraints excluded: chain AS residue 92 ASP Chi-restraints excluded: chain AT residue 26 CYS Chi-restraints excluded: chain AT residue 49 SER Chi-restraints excluded: chain AT residue 78 SER Chi-restraints excluded: chain AT residue 80 ASP Chi-restraints excluded: chain AT residue 83 LEU Chi-restraints excluded: chain AT residue 92 ASP Chi-restraints excluded: chain AU residue 26 CYS Chi-restraints excluded: chain AU residue 78 SER Chi-restraints excluded: chain AU residue 92 ASP Chi-restraints excluded: chain AV residue 11 LEU Chi-restraints excluded: chain AV residue 26 CYS Chi-restraints excluded: chain AV residue 80 ASP Chi-restraints excluded: chain AV residue 83 LEU Chi-restraints excluded: chain AV residue 88 SER Chi-restraints excluded: chain AW residue 26 CYS Chi-restraints excluded: chain AW residue 80 ASP Chi-restraints excluded: chain AW residue 92 ASP Chi-restraints excluded: chain AX residue 26 CYS Chi-restraints excluded: chain AX residue 92 ASP Chi-restraints excluded: chain AY residue 4 LEU Chi-restraints excluded: chain AY residue 26 CYS Chi-restraints excluded: chain AY residue 49 SER Chi-restraints excluded: chain AY residue 78 SER Chi-restraints excluded: chain AY residue 80 ASP Chi-restraints excluded: chain AY residue 92 ASP Chi-restraints excluded: chain AZ residue 26 CYS Chi-restraints excluded: chain AZ residue 78 SER Chi-restraints excluded: chain AZ residue 80 ASP Chi-restraints excluded: chain AZ residue 92 ASP Chi-restraints excluded: chain A0 residue 26 CYS Chi-restraints excluded: chain A0 residue 49 SER Chi-restraints excluded: chain A0 residue 78 SER Chi-restraints excluded: chain A0 residue 80 ASP Chi-restraints excluded: chain A0 residue 83 LEU Chi-restraints excluded: chain A0 residue 88 SER Chi-restraints excluded: chain A1 residue 26 CYS Chi-restraints excluded: chain A1 residue 78 SER Chi-restraints excluded: chain A2 residue 26 CYS Chi-restraints excluded: chain A2 residue 80 ASP Chi-restraints excluded: chain A2 residue 85 MET Chi-restraints excluded: chain A2 residue 92 ASP Chi-restraints excluded: chain A3 residue 26 CYS Chi-restraints excluded: chain A3 residue 80 ASP Chi-restraints excluded: chain A3 residue 83 LEU Chi-restraints excluded: chain A3 residue 92 ASP Chi-restraints excluded: chain A4 residue 26 CYS Chi-restraints excluded: chain A4 residue 78 SER Chi-restraints excluded: chain A4 residue 92 ASP Chi-restraints excluded: chain A5 residue 26 CYS Chi-restraints excluded: chain A5 residue 49 SER Chi-restraints excluded: chain A5 residue 78 SER Chi-restraints excluded: chain A5 residue 80 ASP Chi-restraints excluded: chain A5 residue 88 SER Chi-restraints excluded: chain A6 residue 4 LEU Chi-restraints excluded: chain A6 residue 26 CYS Chi-restraints excluded: chain A6 residue 49 SER Chi-restraints excluded: chain A6 residue 80 ASP Chi-restraints excluded: chain A6 residue 85 MET Chi-restraints excluded: chain A6 residue 92 ASP Chi-restraints excluded: chain A7 residue 26 CYS Chi-restraints excluded: chain A7 residue 49 SER Chi-restraints excluded: chain A7 residue 80 ASP Chi-restraints excluded: chain A7 residue 92 ASP Chi-restraints excluded: chain A8 residue 26 CYS Chi-restraints excluded: chain A8 residue 49 SER Chi-restraints excluded: chain A8 residue 78 SER Chi-restraints excluded: chain A8 residue 85 MET Chi-restraints excluded: chain A8 residue 92 ASP Chi-restraints excluded: chain A9 residue 26 CYS Chi-restraints excluded: chain A9 residue 78 SER Chi-restraints excluded: chain A9 residue 80 ASP Chi-restraints excluded: chain A9 residue 92 ASP Chi-restraints excluded: chain BA residue 26 CYS Chi-restraints excluded: chain BA residue 80 ASP Chi-restraints excluded: chain BA residue 87 MET Chi-restraints excluded: chain BA residue 88 SER Chi-restraints excluded: chain BB residue 49 SER Chi-restraints excluded: chain BB residue 78 SER Chi-restraints excluded: chain BB residue 80 ASP Chi-restraints excluded: chain BC residue 49 SER Chi-restraints excluded: chain BC residue 78 SER Chi-restraints excluded: chain BC residue 80 ASP Chi-restraints excluded: chain BC residue 88 SER Chi-restraints excluded: chain BC residue 92 ASP Chi-restraints excluded: chain BD residue 26 CYS Chi-restraints excluded: chain BD residue 49 SER Chi-restraints excluded: chain BD residue 78 SER Chi-restraints excluded: chain BD residue 80 ASP Chi-restraints excluded: chain BD residue 83 LEU Chi-restraints excluded: chain BD residue 85 MET Chi-restraints excluded: chain BD residue 92 ASP Chi-restraints excluded: chain BE residue 26 CYS Chi-restraints excluded: chain BE residue 49 SER Chi-restraints excluded: chain BE residue 78 SER Chi-restraints excluded: chain BE residue 80 ASP Chi-restraints excluded: chain BE residue 92 ASP Chi-restraints excluded: chain BF residue 26 CYS Chi-restraints excluded: chain BF residue 49 SER Chi-restraints excluded: chain BF residue 78 SER Chi-restraints excluded: chain BF residue 80 ASP Chi-restraints excluded: chain BG residue 26 CYS Chi-restraints excluded: chain BG residue 78 SER Chi-restraints excluded: chain BG residue 83 LEU Chi-restraints excluded: chain BH residue 26 CYS Chi-restraints excluded: chain BH residue 80 ASP Chi-restraints excluded: chain BH residue 92 ASP Chi-restraints excluded: chain BI residue 26 CYS Chi-restraints excluded: chain BI residue 78 SER Chi-restraints excluded: chain BI residue 80 ASP Chi-restraints excluded: chain BI residue 92 ASP Chi-restraints excluded: chain BJ residue 4 LEU Chi-restraints excluded: chain BJ residue 49 SER Chi-restraints excluded: chain BJ residue 78 SER Chi-restraints excluded: chain BJ residue 80 ASP Chi-restraints excluded: chain BK residue 4 LEU Chi-restraints excluded: chain BK residue 78 SER Chi-restraints excluded: chain BK residue 80 ASP Chi-restraints excluded: chain BK residue 84 THR Chi-restraints excluded: chain BL residue 49 SER Chi-restraints excluded: chain BN residue 4 LEU Chi-restraints excluded: chain BP residue 4 LEU Chi-restraints excluded: chain BQ residue 4 LEU Chi-restraints excluded: chain BR residue 4 LEU Chi-restraints excluded: chain BS residue 4 LEU Chi-restraints excluded: chain BT residue 4 LEU Chi-restraints excluded: chain BU residue 4 LEU Chi-restraints excluded: chain BV residue 4 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1200 random chunks: chunk 1078 optimal weight: 9.9990 chunk 820 optimal weight: 0.0070 chunk 566 optimal weight: 20.0000 chunk 120 optimal weight: 10.0000 chunk 521 optimal weight: 9.9990 chunk 733 optimal weight: 40.0000 chunk 1095 optimal weight: 6.9990 chunk 1159 optimal weight: 5.9990 chunk 572 optimal weight: 50.0000 chunk 1038 optimal weight: 3.9990 chunk 312 optimal weight: 9.9990 overall best weight: 5.4006 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 64 GLN AC 64 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7219 moved from start: 0.3228 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.054 98880 Z= 0.382 Angle : 0.640 7.568 133080 Z= 0.325 Chirality : 0.044 0.133 14040 Planarity : 0.007 0.065 17760 Dihedral : 5.741 23.776 13800 Min Nonbonded Distance : 2.178 Molprobity Statistics. All-atom Clashscore : 5.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 14.80 % Favored : 85.20 % Rotamer: Outliers : 6.01 % Allowed : 12.04 % Favored : 81.95 % 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: -2.47 (0.08), residues: 12240 helix: -0.57 (0.10), residues: 2880 sheet: -2.22 (0.08), residues: 3480 loop : -1.71 (0.09), residues: 5880 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.005 0.002 HISAC 66 PHE 0.015 0.002 PHEAM 95 TYR 0.011 0.001 TYR m 89 ARG 0.011 0.000 ARG m 46 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24480 Ramachandran restraints generated. 12240 Oldfield, 0 Emsley, 12240 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24480 Ramachandran restraints generated. 12240 Oldfield, 0 Emsley, 12240 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2608 residues out of total 9960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 599 poor density : 2009 time to evaluate : 7.977 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: E 21 ARG cc_start: 0.7856 (mmm160) cc_final: 0.7612 (mmm160) REVERT: F 26 CYS cc_start: 0.7161 (p) cc_final: 0.6367 (t) REVERT: I 70 GLU cc_start: 0.8765 (pm20) cc_final: 0.8179 (pm20) REVERT: J 70 GLU cc_start: 0.8731 (pm20) cc_final: 0.8302 (pm20) REVERT: L 70 GLU cc_start: 0.8838 (pm20) cc_final: 0.8281 (pm20) REVERT: M 70 GLU cc_start: 0.8821 (pm20) cc_final: 0.8408 (pm20) REVERT: N 59 ARG cc_start: 0.8608 (ptp90) cc_final: 0.8309 (mtm110) REVERT: O 18 ARG cc_start: 0.8559 (ttp80) cc_final: 0.8315 (mtm110) REVERT: O 70 GLU cc_start: 0.8766 (pm20) cc_final: 0.8492 (pm20) REVERT: P 104 GLU cc_start: 0.6917 (tt0) cc_final: 0.6691 (pt0) REVERT: S 103 LYS cc_start: 0.8560 (mtmm) cc_final: 0.8338 (tttm) REVERT: T 70 GLU cc_start: 0.8616 (pm20) cc_final: 0.7891 (pm20) REVERT: U 104 GLU cc_start: 0.6919 (tt0) cc_final: 0.6692 (pt0) REVERT: V 70 GLU cc_start: 0.8727 (pm20) cc_final: 0.8443 (pm20) REVERT: V 103 LYS cc_start: 0.8710 (mtmm) cc_final: 0.8304 (tttm) REVERT: W 100 LYS cc_start: 0.9284 (mtmt) cc_final: 0.8978 (mttt) REVERT: 0 103 LYS cc_start: 0.8689 (mtmm) cc_final: 0.8299 (tttm) REVERT: 1 103 LYS cc_start: 0.8608 (mtmt) cc_final: 0.8277 (mtpp) REVERT: 3 70 GLU cc_start: 0.8702 (pm20) cc_final: 0.8106 (pm20) REVERT: 5 70 GLU cc_start: 0.8919 (pm20) cc_final: 0.8702 (pm20) REVERT: 6 59 ARG cc_start: 0.8599 (ptp90) cc_final: 0.8140 (mtm110) REVERT: 9 103 LYS cc_start: 0.8736 (mtmm) cc_final: 0.8317 (tttp) REVERT: e 15 ASP cc_start: 0.8273 (m-30) cc_final: 0.7939 (t0) REVERT: h 70 GLU cc_start: 0.8728 (pm20) cc_final: 0.8228 (pm20) REVERT: i 70 GLU cc_start: 0.8768 (pm20) cc_final: 0.8088 (pm20) REVERT: m 4 LEU cc_start: 0.3209 (OUTLIER) cc_final: 0.2811 (tm) REVERT: m 59 ARG cc_start: 0.8445 (mtm-85) cc_final: 0.8215 (mtm110) REVERT: q 59 ARG cc_start: 0.7090 (OUTLIER) cc_final: 0.6860 (mtm110) REVERT: AB 21 ARG cc_start: 0.7851 (mmm160) cc_final: 0.7611 (mmm160) REVERT: AC 26 CYS cc_start: 0.7167 (p) cc_final: 0.6373 (t) REVERT: AF 70 GLU cc_start: 0.8765 (pm20) cc_final: 0.8180 (pm20) REVERT: AG 70 GLU cc_start: 0.8727 (pm20) cc_final: 0.8300 (pm20) REVERT: AI 70 GLU cc_start: 0.8840 (pm20) cc_final: 0.8288 (pm20) REVERT: AJ 70 GLU cc_start: 0.8822 (pm20) cc_final: 0.8405 (pm20) REVERT: AK 59 ARG cc_start: 0.8611 (ptp90) cc_final: 0.8311 (mtm110) REVERT: AL 18 ARG cc_start: 0.8557 (ttp80) cc_final: 0.8313 (mtm110) REVERT: AL 70 GLU cc_start: 0.8763 (pm20) cc_final: 0.8492 (pm20) REVERT: AM 104 GLU cc_start: 0.6918 (tt0) cc_final: 0.6691 (pt0) REVERT: AP 103 LYS cc_start: 0.8558 (mtmm) cc_final: 0.8336 (tttm) REVERT: AQ 70 GLU cc_start: 0.8617 (pm20) cc_final: 0.7889 (pm20) REVERT: AR 104 GLU cc_start: 0.6920 (tt0) cc_final: 0.6693 (pt0) REVERT: AS 70 GLU cc_start: 0.8732 (pm20) cc_final: 0.8442 (pm20) REVERT: AS 103 LYS cc_start: 0.8716 (mtmm) cc_final: 0.8307 (tttm) REVERT: AT 100 LYS cc_start: 0.9285 (mtmt) cc_final: 0.8979 (mttt) REVERT: AX 103 LYS cc_start: 0.8688 (mtmm) cc_final: 0.8304 (tttm) REVERT: AY 103 LYS cc_start: 0.8603 (mtmt) cc_final: 0.8272 (mtpp) REVERT: A0 70 GLU cc_start: 0.8706 (pm20) cc_final: 0.8110 (pm20) REVERT: A3 70 GLU cc_start: 0.8920 (pm20) cc_final: 0.8705 (pm20) REVERT: A4 59 ARG cc_start: 0.8598 (ptp90) cc_final: 0.8139 (mtm110) REVERT: A7 103 LYS cc_start: 0.8737 (mtmm) cc_final: 0.8314 (tttp) REVERT: BC 15 ASP cc_start: 0.8265 (m-30) cc_final: 0.7942 (t0) REVERT: BC 68 ARG cc_start: 0.8744 (ttm-80) cc_final: 0.8527 (mtt-85) REVERT: BF 70 GLU cc_start: 0.8727 (pm20) cc_final: 0.8228 (pm20) REVERT: BG 70 GLU cc_start: 0.8769 (pm20) cc_final: 0.8090 (pm20) REVERT: BK 4 LEU cc_start: 0.3214 (OUTLIER) cc_final: 0.2815 (tm) REVERT: BK 59 ARG cc_start: 0.8447 (mtm-85) cc_final: 0.8220 (mtm110) REVERT: BL 83 LEU cc_start: 0.8618 (OUTLIER) cc_final: 0.8315 (tp) REVERT: BO 59 ARG cc_start: 0.7095 (OUTLIER) cc_final: 0.6858 (mtm110) outliers start: 599 outliers final: 489 residues processed: 2297 average time/residue: 0.9024 time to fit residues: 3524.1997 Evaluate side-chains 2467 residues out of total 9960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 494 poor density : 1973 time to evaluate : 7.911 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 26 CYS Chi-restraints excluded: chain A residue 80 ASP Chi-restraints excluded: chain A residue 85 MET Chi-restraints excluded: chain A residue 92 ASP Chi-restraints excluded: chain A residue 94 ILE Chi-restraints excluded: chain C residue 92 ASP Chi-restraints excluded: chain D residue 92 ASP Chi-restraints excluded: chain E residue 88 SER Chi-restraints excluded: chain E residue 92 ASP Chi-restraints excluded: chain F residue 92 ASP Chi-restraints excluded: chain F residue 94 ILE Chi-restraints excluded: chain G residue 26 CYS Chi-restraints excluded: chain G residue 88 SER Chi-restraints excluded: chain G residue 92 ASP Chi-restraints excluded: chain H residue 4 LEU Chi-restraints excluded: chain H residue 26 CYS Chi-restraints excluded: chain H residue 49 SER Chi-restraints excluded: chain H residue 78 SER Chi-restraints excluded: chain H residue 92 ASP Chi-restraints excluded: chain I residue 26 CYS Chi-restraints excluded: chain I residue 49 SER Chi-restraints excluded: chain I residue 78 SER Chi-restraints excluded: chain I residue 80 ASP Chi-restraints excluded: chain I residue 92 ASP Chi-restraints excluded: chain J residue 26 CYS Chi-restraints excluded: chain J residue 78 SER Chi-restraints excluded: chain J residue 85 MET Chi-restraints excluded: chain J residue 92 ASP Chi-restraints excluded: chain K residue 4 LEU Chi-restraints excluded: chain K residue 26 CYS Chi-restraints excluded: chain K residue 78 SER Chi-restraints excluded: chain K residue 80 ASP Chi-restraints excluded: chain K residue 87 MET Chi-restraints excluded: chain K residue 92 ASP Chi-restraints excluded: chain L residue 49 SER Chi-restraints excluded: chain L residue 78 SER Chi-restraints excluded: chain L residue 80 ASP Chi-restraints excluded: chain L residue 88 SER Chi-restraints excluded: chain L residue 92 ASP Chi-restraints excluded: chain M residue 4 LEU Chi-restraints excluded: chain M residue 26 CYS Chi-restraints excluded: chain M residue 49 SER Chi-restraints excluded: chain M residue 80 ASP Chi-restraints excluded: chain M residue 92 ASP Chi-restraints excluded: chain M residue 94 ILE Chi-restraints excluded: chain N residue 26 CYS Chi-restraints excluded: chain N residue 49 SER Chi-restraints excluded: chain N residue 92 ASP Chi-restraints excluded: chain O residue 26 CYS Chi-restraints excluded: chain O residue 78 SER Chi-restraints excluded: chain O residue 80 ASP Chi-restraints excluded: chain O residue 83 LEU Chi-restraints excluded: chain O residue 85 MET Chi-restraints excluded: chain O residue 88 SER Chi-restraints excluded: chain O residue 92 ASP Chi-restraints excluded: chain P residue 4 LEU Chi-restraints excluded: chain P residue 26 CYS Chi-restraints excluded: chain P residue 49 SER Chi-restraints excluded: chain P residue 78 SER Chi-restraints excluded: chain P residue 80 ASP Chi-restraints excluded: chain P residue 92 ASP Chi-restraints excluded: chain Q residue 26 CYS Chi-restraints excluded: chain Q residue 49 SER Chi-restraints excluded: chain Q residue 78 SER Chi-restraints excluded: chain Q residue 80 ASP Chi-restraints excluded: chain Q residue 83 LEU Chi-restraints excluded: chain Q residue 88 SER Chi-restraints excluded: chain Q residue 92 ASP Chi-restraints excluded: chain R residue 26 CYS Chi-restraints excluded: chain R residue 49 SER Chi-restraints excluded: chain R residue 59 ARG Chi-restraints excluded: chain R residue 78 SER Chi-restraints excluded: chain R residue 80 ASP Chi-restraints excluded: chain R residue 85 MET Chi-restraints excluded: chain R residue 87 MET Chi-restraints excluded: chain R residue 92 ASP Chi-restraints excluded: chain S residue 26 CYS Chi-restraints excluded: chain S residue 49 SER Chi-restraints excluded: chain S residue 80 ASP Chi-restraints excluded: chain S residue 92 ASP Chi-restraints excluded: chain T residue 26 CYS Chi-restraints excluded: chain T residue 49 SER Chi-restraints excluded: chain T residue 80 ASP Chi-restraints excluded: chain T residue 92 ASP Chi-restraints excluded: chain U residue 26 CYS Chi-restraints excluded: chain U residue 49 SER Chi-restraints excluded: chain U residue 78 SER Chi-restraints excluded: chain U residue 80 ASP Chi-restraints excluded: chain U residue 83 LEU Chi-restraints excluded: chain U residue 92 ASP Chi-restraints excluded: chain V residue 26 CYS Chi-restraints excluded: chain V residue 49 SER Chi-restraints excluded: chain V residue 78 SER Chi-restraints excluded: chain V residue 80 ASP Chi-restraints excluded: chain V residue 85 MET Chi-restraints excluded: chain V residue 88 SER Chi-restraints excluded: chain V residue 92 ASP Chi-restraints excluded: chain W residue 26 CYS Chi-restraints excluded: chain W residue 49 SER Chi-restraints excluded: chain W residue 78 SER Chi-restraints excluded: chain W residue 80 ASP Chi-restraints excluded: chain W residue 83 LEU Chi-restraints excluded: chain W residue 92 ASP Chi-restraints excluded: chain X residue 26 CYS Chi-restraints excluded: chain X residue 49 SER Chi-restraints excluded: chain X residue 78 SER Chi-restraints excluded: chain X residue 92 ASP Chi-restraints excluded: chain Y residue 26 CYS Chi-restraints excluded: chain Y residue 49 SER Chi-restraints excluded: chain Y residue 80 ASP Chi-restraints excluded: chain Y residue 83 LEU Chi-restraints excluded: chain Y residue 85 MET Chi-restraints excluded: chain Y residue 88 SER Chi-restraints excluded: chain Y residue 92 ASP Chi-restraints excluded: chain Z residue 26 CYS Chi-restraints excluded: chain Z residue 59 ARG Chi-restraints excluded: chain Z residue 92 ASP Chi-restraints excluded: chain 0 residue 26 CYS Chi-restraints excluded: chain 0 residue 80 ASP Chi-restraints excluded: chain 0 residue 85 MET Chi-restraints excluded: chain 0 residue 92 ASP Chi-restraints excluded: chain 1 residue 4 LEU Chi-restraints excluded: chain 1 residue 26 CYS Chi-restraints excluded: chain 1 residue 78 SER Chi-restraints excluded: chain 1 residue 80 ASP Chi-restraints excluded: chain 1 residue 83 LEU Chi-restraints excluded: chain 1 residue 92 ASP Chi-restraints excluded: chain 2 residue 26 CYS Chi-restraints excluded: chain 2 residue 49 SER Chi-restraints excluded: chain 2 residue 78 SER Chi-restraints excluded: chain 2 residue 92 ASP Chi-restraints excluded: chain 3 residue 26 CYS Chi-restraints excluded: chain 3 residue 49 SER Chi-restraints excluded: chain 3 residue 78 SER Chi-restraints excluded: chain 3 residue 80 ASP Chi-restraints excluded: chain 3 residue 83 LEU Chi-restraints excluded: chain 3 residue 85 MET Chi-restraints excluded: chain 3 residue 88 SER Chi-restraints excluded: chain 3 residue 92 ASP Chi-restraints excluded: chain 4 residue 26 CYS Chi-restraints excluded: chain 4 residue 78 SER Chi-restraints excluded: chain 4 residue 92 ASP Chi-restraints excluded: chain 4 residue 94 ILE Chi-restraints excluded: chain 5 residue 26 CYS Chi-restraints excluded: chain 5 residue 49 SER Chi-restraints excluded: chain 5 residue 80 ASP Chi-restraints excluded: chain 5 residue 83 LEU Chi-restraints excluded: chain 5 residue 92 ASP Chi-restraints excluded: chain 6 residue 26 CYS Chi-restraints excluded: chain 6 residue 49 SER Chi-restraints excluded: chain 6 residue 78 SER Chi-restraints excluded: chain 6 residue 92 ASP Chi-restraints excluded: chain 7 residue 26 CYS Chi-restraints excluded: chain 7 residue 49 SER Chi-restraints excluded: chain 7 residue 74 LEU Chi-restraints excluded: chain 7 residue 78 SER Chi-restraints excluded: chain 7 residue 80 ASP Chi-restraints excluded: chain 7 residue 88 SER Chi-restraints excluded: chain 7 residue 92 ASP Chi-restraints excluded: chain 8 residue 4 LEU Chi-restraints excluded: chain 8 residue 26 CYS Chi-restraints excluded: chain 8 residue 49 SER Chi-restraints excluded: chain 8 residue 85 MET Chi-restraints excluded: chain 8 residue 92 ASP Chi-restraints excluded: chain 9 residue 26 CYS Chi-restraints excluded: chain 9 residue 49 SER Chi-restraints excluded: chain 9 residue 80 ASP Chi-restraints excluded: chain 9 residue 92 ASP Chi-restraints excluded: chain a residue 26 CYS Chi-restraints excluded: chain a residue 49 SER Chi-restraints excluded: chain a residue 78 SER Chi-restraints excluded: chain a residue 80 ASP Chi-restraints excluded: chain a residue 85 MET Chi-restraints excluded: chain a residue 92 ASP Chi-restraints excluded: chain b residue 26 CYS Chi-restraints excluded: chain b residue 49 SER Chi-restraints excluded: chain b residue 78 SER Chi-restraints excluded: chain b residue 80 ASP Chi-restraints excluded: chain b residue 88 SER Chi-restraints excluded: chain b residue 92 ASP Chi-restraints excluded: chain c residue 26 CYS Chi-restraints excluded: chain c residue 80 ASP Chi-restraints excluded: chain c residue 83 LEU Chi-restraints excluded: chain c residue 88 SER Chi-restraints excluded: chain c residue 92 ASP Chi-restraints excluded: chain d residue 26 CYS Chi-restraints excluded: chain d residue 49 SER Chi-restraints excluded: chain d residue 78 SER Chi-restraints excluded: chain d residue 80 ASP Chi-restraints excluded: chain d residue 92 ASP Chi-restraints excluded: chain e residue 49 SER Chi-restraints excluded: chain e residue 78 SER Chi-restraints excluded: chain e residue 80 ASP Chi-restraints excluded: chain e residue 88 SER Chi-restraints excluded: chain e residue 92 ASP Chi-restraints excluded: chain f residue 26 CYS Chi-restraints excluded: chain f residue 78 SER Chi-restraints excluded: chain f residue 80 ASP Chi-restraints excluded: chain f residue 83 LEU Chi-restraints excluded: chain f residue 85 MET Chi-restraints excluded: chain f residue 92 ASP Chi-restraints excluded: chain g residue 26 CYS Chi-restraints excluded: chain g residue 49 SER Chi-restraints excluded: chain g residue 78 SER Chi-restraints excluded: chain g residue 80 ASP Chi-restraints excluded: chain g residue 92 ASP Chi-restraints excluded: chain h residue 26 CYS Chi-restraints excluded: chain h residue 49 SER Chi-restraints excluded: chain h residue 78 SER Chi-restraints excluded: chain h residue 80 ASP Chi-restraints excluded: chain h residue 92 ASP Chi-restraints excluded: chain i residue 26 CYS Chi-restraints excluded: chain i residue 49 SER Chi-restraints excluded: chain i residue 78 SER Chi-restraints excluded: chain i residue 80 ASP Chi-restraints excluded: chain i residue 92 ASP Chi-restraints excluded: chain j residue 78 SER Chi-restraints excluded: chain j residue 80 ASP Chi-restraints excluded: chain j residue 92 ASP Chi-restraints excluded: chain k residue 26 CYS Chi-restraints excluded: chain k residue 78 SER Chi-restraints excluded: chain k residue 80 ASP Chi-restraints excluded: chain k residue 92 ASP Chi-restraints excluded: chain l residue 4 LEU Chi-restraints excluded: chain l residue 49 SER Chi-restraints excluded: chain l residue 78 SER Chi-restraints excluded: chain l residue 80 ASP Chi-restraints excluded: chain m residue 4 LEU Chi-restraints excluded: chain m residue 49 SER Chi-restraints excluded: chain m residue 78 SER Chi-restraints excluded: chain n residue 4 LEU Chi-restraints excluded: chain n residue 49 SER Chi-restraints excluded: chain p residue 83 LEU Chi-restraints excluded: chain q residue 59 ARG Chi-restraints excluded: chain r residue 4 LEU Chi-restraints excluded: chain s residue 4 LEU Chi-restraints excluded: chain s residue 83 LEU Chi-restraints excluded: chain t residue 4 LEU Chi-restraints excluded: chain t residue 83 LEU Chi-restraints excluded: chain u residue 4 LEU Chi-restraints excluded: chain u residue 83 LEU Chi-restraints excluded: chain v residue 4 LEU Chi-restraints excluded: chain v residue 83 LEU Chi-restraints excluded: chain w residue 4 LEU Chi-restraints excluded: chain w residue 83 LEU Chi-restraints excluded: chain x residue 4 LEU Chi-restraints excluded: chain x residue 83 LEU Chi-restraints excluded: chain AA residue 92 ASP Chi-restraints excluded: chain AB residue 88 SER Chi-restraints excluded: chain AB residue 92 ASP Chi-restraints excluded: chain AC residue 92 ASP Chi-restraints excluded: chain AC residue 94 ILE Chi-restraints excluded: chain AD residue 26 CYS Chi-restraints excluded: chain AD residue 88 SER Chi-restraints excluded: chain AD residue 92 ASP Chi-restraints excluded: chain AE residue 4 LEU Chi-restraints excluded: chain AE residue 26 CYS Chi-restraints excluded: chain AE residue 49 SER Chi-restraints excluded: chain AE residue 78 SER Chi-restraints excluded: chain AE residue 92 ASP Chi-restraints excluded: chain AF residue 26 CYS Chi-restraints excluded: chain AF residue 49 SER Chi-restraints excluded: chain AF residue 78 SER Chi-restraints excluded: chain AF residue 80 ASP Chi-restraints excluded: chain AF residue 92 ASP Chi-restraints excluded: chain AG residue 26 CYS Chi-restraints excluded: chain AG residue 78 SER Chi-restraints excluded: chain AG residue 85 MET Chi-restraints excluded: chain AG residue 92 ASP Chi-restraints excluded: chain AH residue 4 LEU Chi-restraints excluded: chain AH residue 26 CYS Chi-restraints excluded: chain AH residue 78 SER Chi-restraints excluded: chain AH residue 80 ASP Chi-restraints excluded: chain AH residue 87 MET Chi-restraints excluded: chain AH residue 92 ASP Chi-restraints excluded: chain AI residue 49 SER Chi-restraints excluded: chain AI residue 78 SER Chi-restraints excluded: chain AI residue 80 ASP Chi-restraints excluded: chain AI residue 88 SER Chi-restraints excluded: chain AI residue 92 ASP Chi-restraints excluded: chain AJ residue 4 LEU Chi-restraints excluded: chain AJ residue 26 CYS Chi-restraints excluded: chain AJ residue 49 SER Chi-restraints excluded: chain AJ residue 80 ASP Chi-restraints excluded: chain AJ residue 92 ASP Chi-restraints excluded: chain AJ residue 94 ILE Chi-restraints excluded: chain AK residue 26 CYS Chi-restraints excluded: chain AK residue 49 SER Chi-restraints excluded: chain AK residue 92 ASP Chi-restraints excluded: chain AL residue 26 CYS Chi-restraints excluded: chain AL residue 78 SER Chi-restraints excluded: chain AL residue 80 ASP Chi-restraints excluded: chain AL residue 83 LEU Chi-restraints excluded: chain AL residue 85 MET Chi-restraints excluded: chain AL residue 88 SER Chi-restraints excluded: chain AL residue 92 ASP Chi-restraints excluded: chain AM residue 4 LEU Chi-restraints excluded: chain AM residue 26 CYS Chi-restraints excluded: chain AM residue 49 SER Chi-restraints excluded: chain AM residue 78 SER Chi-restraints excluded: chain AM residue 80 ASP Chi-restraints excluded: chain AM residue 92 ASP Chi-restraints excluded: chain AN residue 26 CYS Chi-restraints excluded: chain AN residue 49 SER Chi-restraints excluded: chain AN residue 78 SER Chi-restraints excluded: chain AN residue 80 ASP Chi-restraints excluded: chain AN residue 83 LEU Chi-restraints excluded: chain AN residue 88 SER Chi-restraints excluded: chain AN residue 92 ASP Chi-restraints excluded: chain AO residue 26 CYS Chi-restraints excluded: chain AO residue 49 SER Chi-restraints excluded: chain AO residue 59 ARG Chi-restraints excluded: chain AO residue 78 SER Chi-restraints excluded: chain AO residue 80 ASP Chi-restraints excluded: chain AO residue 85 MET Chi-restraints excluded: chain AO residue 87 MET Chi-restraints excluded: chain AO residue 92 ASP Chi-restraints excluded: chain AP residue 26 CYS Chi-restraints excluded: chain AP residue 49 SER Chi-restraints excluded: chain AP residue 80 ASP Chi-restraints excluded: chain AP residue 92 ASP Chi-restraints excluded: chain AQ residue 26 CYS Chi-restraints excluded: chain AQ residue 49 SER Chi-restraints excluded: chain AQ residue 80 ASP Chi-restraints excluded: chain AQ residue 92 ASP Chi-restraints excluded: chain AR residue 26 CYS Chi-restraints excluded: chain AR residue 49 SER Chi-restraints excluded: chain AR residue 78 SER Chi-restraints excluded: chain AR residue 80 ASP Chi-restraints excluded: chain AR residue 83 LEU Chi-restraints excluded: chain AR residue 92 ASP Chi-restraints excluded: chain AS residue 26 CYS Chi-restraints excluded: chain AS residue 49 SER Chi-restraints excluded: chain AS residue 78 SER Chi-restraints excluded: chain AS residue 80 ASP Chi-restraints excluded: chain AS residue 85 MET Chi-restraints excluded: chain AS residue 88 SER Chi-restraints excluded: chain AS residue 92 ASP Chi-restraints excluded: chain AT residue 26 CYS Chi-restraints excluded: chain AT residue 49 SER Chi-restraints excluded: chain AT residue 78 SER Chi-restraints excluded: chain AT residue 80 ASP Chi-restraints excluded: chain AT residue 83 LEU Chi-restraints excluded: chain AT residue 92 ASP Chi-restraints excluded: chain AU residue 26 CYS Chi-restraints excluded: chain AU residue 49 SER Chi-restraints excluded: chain AU residue 78 SER Chi-restraints excluded: chain AU residue 92 ASP Chi-restraints excluded: chain AV residue 26 CYS Chi-restraints excluded: chain AV residue 49 SER Chi-restraints excluded: chain AV residue 80 ASP Chi-restraints excluded: chain AV residue 83 LEU Chi-restraints excluded: chain AV residue 85 MET Chi-restraints excluded: chain AV residue 88 SER Chi-restraints excluded: chain AV residue 92 ASP Chi-restraints excluded: chain AW residue 26 CYS Chi-restraints excluded: chain AW residue 59 ARG Chi-restraints excluded: chain AW residue 92 ASP Chi-restraints excluded: chain AX residue 26 CYS Chi-restraints excluded: chain AX residue 80 ASP Chi-restraints excluded: chain AX residue 85 MET Chi-restraints excluded: chain AX residue 92 ASP Chi-restraints excluded: chain AY residue 4 LEU Chi-restraints excluded: chain AY residue 26 CYS Chi-restraints excluded: chain AY residue 78 SER Chi-restraints excluded: chain AY residue 80 ASP Chi-restraints excluded: chain AY residue 83 LEU Chi-restraints excluded: chain AY residue 92 ASP Chi-restraints excluded: chain AZ residue 26 CYS Chi-restraints excluded: chain AZ residue 49 SER Chi-restraints excluded: chain AZ residue 78 SER Chi-restraints excluded: chain AZ residue 92 ASP Chi-restraints excluded: chain A0 residue 26 CYS Chi-restraints excluded: chain A0 residue 49 SER Chi-restraints excluded: chain A0 residue 78 SER Chi-restraints excluded: chain A0 residue 80 ASP Chi-restraints excluded: chain A0 residue 83 LEU Chi-restraints excluded: chain A0 residue 85 MET Chi-restraints excluded: chain A0 residue 88 SER Chi-restraints excluded: chain A0 residue 92 ASP Chi-restraints excluded: chain A1 residue 26 CYS Chi-restraints excluded: chain A1 residue 78 SER Chi-restraints excluded: chain A1 residue 92 ASP Chi-restraints excluded: chain A1 residue 94 ILE Chi-restraints excluded: chain A2 residue 26 CYS Chi-restraints excluded: chain A2 residue 80 ASP Chi-restraints excluded: chain A2 residue 85 MET Chi-restraints excluded: chain A2 residue 92 ASP Chi-restraints excluded: chain A2 residue 94 ILE Chi-restraints excluded: chain A3 residue 26 CYS Chi-restraints excluded: chain A3 residue 49 SER Chi-restraints excluded: chain A3 residue 80 ASP Chi-restraints excluded: chain A3 residue 83 LEU Chi-restraints excluded: chain A3 residue 92 ASP Chi-restraints excluded: chain A4 residue 26 CYS Chi-restraints excluded: chain A4 residue 49 SER Chi-restraints excluded: chain A4 residue 78 SER Chi-restraints excluded: chain A4 residue 92 ASP Chi-restraints excluded: chain A5 residue 26 CYS Chi-restraints excluded: chain A5 residue 49 SER Chi-restraints excluded: chain A5 residue 74 LEU Chi-restraints excluded: chain A5 residue 78 SER Chi-restraints excluded: chain A5 residue 80 ASP Chi-restraints excluded: chain A5 residue 88 SER Chi-restraints excluded: chain A5 residue 92 ASP Chi-restraints excluded: chain A6 residue 4 LEU Chi-restraints excluded: chain A6 residue 26 CYS Chi-restraints excluded: chain A6 residue 49 SER Chi-restraints excluded: chain A6 residue 85 MET Chi-restraints excluded: chain A6 residue 92 ASP Chi-restraints excluded: chain A7 residue 26 CYS Chi-restraints excluded: chain A7 residue 49 SER Chi-restraints excluded: chain A7 residue 80 ASP Chi-restraints excluded: chain A7 residue 92 ASP Chi-restraints excluded: chain A8 residue 26 CYS Chi-restraints excluded: chain A8 residue 49 SER Chi-restraints excluded: chain A8 residue 78 SER Chi-restraints excluded: chain A8 residue 80 ASP Chi-restraints excluded: chain A8 residue 85 MET Chi-restraints excluded: chain A8 residue 92 ASP Chi-restraints excluded: chain A9 residue 26 CYS Chi-restraints excluded: chain A9 residue 49 SER Chi-restraints excluded: chain A9 residue 78 SER Chi-restraints excluded: chain A9 residue 80 ASP Chi-restraints excluded: chain A9 residue 88 SER Chi-restraints excluded: chain A9 residue 92 ASP Chi-restraints excluded: chain BA residue 26 CYS Chi-restraints excluded: chain BA residue 80 ASP Chi-restraints excluded: chain BA residue 83 LEU Chi-restraints excluded: chain BA residue 88 SER Chi-restraints excluded: chain BA residue 92 ASP Chi-restraints excluded: chain BB residue 26 CYS Chi-restraints excluded: chain BB residue 49 SER Chi-restraints excluded: chain BB residue 78 SER Chi-restraints excluded: chain BB residue 80 ASP Chi-restraints excluded: chain BB residue 92 ASP Chi-restraints excluded: chain BC residue 49 SER Chi-restraints excluded: chain BC residue 78 SER Chi-restraints excluded: chain BC residue 80 ASP Chi-restraints excluded: chain BC residue 88 SER Chi-restraints excluded: chain BC residue 92 ASP Chi-restraints excluded: chain BD residue 26 CYS Chi-restraints excluded: chain BD residue 78 SER Chi-restraints excluded: chain BD residue 80 ASP Chi-restraints excluded: chain BD residue 83 LEU Chi-restraints excluded: chain BD residue 85 MET Chi-restraints excluded: chain BD residue 92 ASP Chi-restraints excluded: chain BE residue 26 CYS Chi-restraints excluded: chain BE residue 49 SER Chi-restraints excluded: chain BE residue 78 SER Chi-restraints excluded: chain BE residue 80 ASP Chi-restraints excluded: chain BE residue 92 ASP Chi-restraints excluded: chain BE residue 94 ILE Chi-restraints excluded: chain BF residue 26 CYS Chi-restraints excluded: chain BF residue 49 SER Chi-restraints excluded: chain BF residue 78 SER Chi-restraints excluded: chain BF residue 80 ASP Chi-restraints excluded: chain BF residue 92 ASP Chi-restraints excluded: chain BG residue 26 CYS Chi-restraints excluded: chain BG residue 49 SER Chi-restraints excluded: chain BG residue 78 SER Chi-restraints excluded: chain BG residue 80 ASP Chi-restraints excluded: chain BG residue 92 ASP Chi-restraints excluded: chain BH residue 78 SER Chi-restraints excluded: chain BH residue 80 ASP Chi-restraints excluded: chain BH residue 92 ASP Chi-restraints excluded: chain BI residue 26 CYS Chi-restraints excluded: chain BI residue 78 SER Chi-restraints excluded: chain BI residue 80 ASP Chi-restraints excluded: chain BI residue 92 ASP Chi-restraints excluded: chain BJ residue 4 LEU Chi-restraints excluded: chain BJ residue 49 SER Chi-restraints excluded: chain BJ residue 78 SER Chi-restraints excluded: chain BJ residue 80 ASP Chi-restraints excluded: chain BK residue 4 LEU Chi-restraints excluded: chain BK residue 49 SER Chi-restraints excluded: chain BK residue 78 SER Chi-restraints excluded: chain BL residue 49 SER Chi-restraints excluded: chain BL residue 83 LEU Chi-restraints excluded: chain BO residue 59 ARG Chi-restraints excluded: chain BO residue 83 LEU Chi-restraints excluded: chain BP residue 4 LEU Chi-restraints excluded: chain BQ residue 4 LEU Chi-restraints excluded: chain BQ residue 83 LEU Chi-restraints excluded: chain BR residue 4 LEU Chi-restraints excluded: chain BR residue 83 LEU Chi-restraints excluded: chain BS residue 4 LEU Chi-restraints excluded: chain BS residue 83 LEU Chi-restraints excluded: chain BT residue 4 LEU Chi-restraints excluded: chain BT residue 83 LEU Chi-restraints excluded: chain BU residue 4 LEU Chi-restraints excluded: chain BU residue 83 LEU Chi-restraints excluded: chain BV residue 4 LEU Chi-restraints excluded: chain BV residue 83 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1200 random chunks: chunk 966 optimal weight: 10.0000 chunk 658 optimal weight: 2.9990 chunk 16 optimal weight: 40.0000 chunk 863 optimal weight: 40.0000 chunk 478 optimal weight: 4.9990 chunk 989 optimal weight: 3.9990 chunk 801 optimal weight: 4.9990 chunk 1 optimal weight: 0.7980 chunk 592 optimal weight: 50.0000 chunk 1041 optimal weight: 0.9980 chunk 292 optimal weight: 7.9990 overall best weight: 2.7586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7174 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 0.036 98880 Z= 0.229 Angle : 0.552 8.817 133080 Z= 0.282 Chirality : 0.041 0.136 14040 Planarity : 0.006 0.064 17760 Dihedral : 5.299 23.115 13800 Min Nonbonded Distance : 2.212 Molprobity Statistics. All-atom Clashscore : 5.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 13.94 % Favored : 86.06 % Rotamer: Outliers : 4.96 % Allowed : 14.08 % Favored : 80.96 % 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: -2.05 (0.08), residues: 12240 helix: 0.09 (0.10), residues: 2880 sheet: -1.95 (0.09), residues: 3480 loop : -1.65 (0.09), residues: 5880 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.004 0.001 HISBE 66 PHE 0.011 0.002 PHE 9 95 TYR 0.007 0.001 TYR n 9 ARG 0.011 0.000 ARG m 46 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24480 Ramachandran restraints generated. 12240 Oldfield, 0 Emsley, 12240 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24480 Ramachandran restraints generated. 12240 Oldfield, 0 Emsley, 12240 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2514 residues out of total 9960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 494 poor density : 2020 time to evaluate : 8.737 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 21 ARG cc_start: 0.7769 (mmm160) cc_final: 0.7474 (mmm160) REVERT: J 70 GLU cc_start: 0.8638 (pm20) cc_final: 0.8035 (pm20) REVERT: M 70 GLU cc_start: 0.8821 (pm20) cc_final: 0.8462 (pm20) REVERT: N 70 GLU cc_start: 0.8641 (pm20) cc_final: 0.8367 (pm20) REVERT: O 70 GLU cc_start: 0.8789 (pm20) cc_final: 0.8572 (pm20) REVERT: R 85 MET cc_start: 0.9148 (OUTLIER) cc_final: 0.8939 (ttp) REVERT: S 103 LYS cc_start: 0.8607 (mtmm) cc_final: 0.8392 (tttm) REVERT: V 103 LYS cc_start: 0.8649 (mtmm) cc_final: 0.8229 (tttm) REVERT: 0 103 LYS cc_start: 0.8665 (mtmm) cc_final: 0.8324 (tttm) REVERT: 0 104 GLU cc_start: 0.6899 (tt0) cc_final: 0.6566 (pt0) REVERT: 1 103 LYS cc_start: 0.8587 (mtmt) cc_final: 0.8219 (mtpp) REVERT: 3 103 LYS cc_start: 0.8604 (mtmm) cc_final: 0.8183 (tttm) REVERT: 4 69 ASP cc_start: 0.8934 (p0) cc_final: 0.8684 (p0) REVERT: 4 70 GLU cc_start: 0.8445 (pm20) cc_final: 0.8234 (pm20) REVERT: 6 59 ARG cc_start: 0.8562 (ptp90) cc_final: 0.8294 (mtm110) REVERT: 7 85 MET cc_start: 0.8977 (OUTLIER) cc_final: 0.8734 (ttm) REVERT: 9 103 LYS cc_start: 0.8729 (mtmm) cc_final: 0.8382 (tttp) REVERT: 9 104 GLU cc_start: 0.6813 (tt0) cc_final: 0.6584 (pt0) REVERT: a 103 LYS cc_start: 0.8665 (mtmm) cc_final: 0.8319 (tttm) REVERT: b 85 MET cc_start: 0.8877 (ttm) cc_final: 0.8662 (ttm) REVERT: b 104 GLU cc_start: 0.7006 (tt0) cc_final: 0.6738 (pt0) REVERT: e 15 ASP cc_start: 0.8165 (m-30) cc_final: 0.7865 (t0) REVERT: e 70 GLU cc_start: 0.8699 (pm20) cc_final: 0.8360 (pm20) REVERT: h 103 LYS cc_start: 0.8419 (mtmt) cc_final: 0.8169 (tttm) REVERT: i 70 GLU cc_start: 0.8715 (pm20) cc_final: 0.8499 (pm20) REVERT: j 103 LYS cc_start: 0.8574 (mtmt) cc_final: 0.8217 (tttm) REVERT: j 104 GLU cc_start: 0.6747 (tt0) cc_final: 0.6534 (pt0) REVERT: l 81 GLU cc_start: 0.8332 (pp20) cc_final: 0.8037 (pp20) REVERT: l 85 MET cc_start: 0.8999 (ttm) cc_final: 0.8712 (ttm) REVERT: q 59 ARG cc_start: 0.7123 (OUTLIER) cc_final: 0.6920 (mtm110) REVERT: AB 21 ARG cc_start: 0.7758 (mmm160) cc_final: 0.7465 (mmm160) REVERT: AG 70 GLU cc_start: 0.8638 (pm20) cc_final: 0.8055 (pm20) REVERT: AJ 70 GLU cc_start: 0.8822 (pm20) cc_final: 0.8461 (pm20) REVERT: AK 70 GLU cc_start: 0.8630 (pm20) cc_final: 0.8354 (pm20) REVERT: AL 70 GLU cc_start: 0.8786 (pm20) cc_final: 0.8574 (pm20) REVERT: AO 85 MET cc_start: 0.9143 (OUTLIER) cc_final: 0.8937 (ttp) REVERT: AP 103 LYS cc_start: 0.8604 (mtmm) cc_final: 0.8387 (tttm) REVERT: AS 103 LYS cc_start: 0.8652 (mtmm) cc_final: 0.8230 (tttm) REVERT: AX 103 LYS cc_start: 0.8663 (mtmm) cc_final: 0.8327 (tttm) REVERT: AX 104 GLU cc_start: 0.6897 (tt0) cc_final: 0.6566 (pt0) REVERT: AY 103 LYS cc_start: 0.8585 (mtmt) cc_final: 0.8215 (mtpp) REVERT: A0 103 LYS cc_start: 0.8604 (mtmm) cc_final: 0.8183 (tttm) REVERT: A1 69 ASP cc_start: 0.8937 (p0) cc_final: 0.8687 (p0) REVERT: A1 70 GLU cc_start: 0.8442 (pm20) cc_final: 0.8231 (pm20) REVERT: A4 59 ARG cc_start: 0.8563 (ptp90) cc_final: 0.8292 (mtm110) REVERT: A5 85 MET cc_start: 0.8976 (OUTLIER) cc_final: 0.8733 (ttm) REVERT: A7 103 LYS cc_start: 0.8726 (mtmm) cc_final: 0.8386 (tttp) REVERT: A7 104 GLU cc_start: 0.6809 (tt0) cc_final: 0.6583 (pt0) REVERT: A8 103 LYS cc_start: 0.8665 (mtmm) cc_final: 0.8318 (tttm) REVERT: A9 85 MET cc_start: 0.8898 (ttm) cc_final: 0.8683 (ttm) REVERT: A9 104 GLU cc_start: 0.7001 (tt0) cc_final: 0.6735 (pt0) REVERT: BC 15 ASP cc_start: 0.8151 (m-30) cc_final: 0.7861 (t0) REVERT: BC 68 ARG cc_start: 0.8701 (ttm-80) cc_final: 0.8469 (mtt-85) REVERT: BF 103 LYS cc_start: 0.8417 (mtmt) cc_final: 0.8170 (tttm) REVERT: BG 70 GLU cc_start: 0.8712 (pm20) cc_final: 0.8505 (pm20) REVERT: BH 103 LYS cc_start: 0.8571 (mtmt) cc_final: 0.8210 (tttm) REVERT: BH 104 GLU cc_start: 0.6762 (tt0) cc_final: 0.6524 (pt0) REVERT: BJ 81 GLU cc_start: 0.8325 (pp20) cc_final: 0.8023 (pp20) REVERT: BJ 85 MET cc_start: 0.9003 (ttm) cc_final: 0.8712 (ttm) REVERT: BL 83 LEU cc_start: 0.8597 (OUTLIER) cc_final: 0.8320 (tp) outliers start: 494 outliers final: 429 residues processed: 2230 average time/residue: 0.9011 time to fit residues: 3415.5294 Evaluate side-chains 2387 residues out of total 9960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 435 poor density : 1952 time to evaluate : 7.968 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 26 CYS Chi-restraints excluded: chain A residue 80 ASP Chi-restraints excluded: chain A residue 85 MET Chi-restraints excluded: chain A residue 92 ASP Chi-restraints excluded: chain A residue 94 ILE Chi-restraints excluded: chain D residue 92 ASP Chi-restraints excluded: chain E residue 88 SER Chi-restraints excluded: chain F residue 92 ASP Chi-restraints excluded: chain G residue 26 CYS Chi-restraints excluded: chain G residue 88 SER Chi-restraints excluded: chain G residue 92 ASP Chi-restraints excluded: chain H residue 26 CYS Chi-restraints excluded: chain H residue 49 SER Chi-restraints excluded: chain H residue 92 ASP Chi-restraints excluded: chain I residue 26 CYS Chi-restraints excluded: chain I residue 49 SER Chi-restraints excluded: chain I residue 78 SER Chi-restraints excluded: chain I residue 80 ASP Chi-restraints excluded: chain I residue 92 ASP Chi-restraints excluded: chain J residue 26 CYS Chi-restraints excluded: chain J residue 78 SER Chi-restraints excluded: chain J residue 80 ASP Chi-restraints excluded: chain J residue 92 ASP Chi-restraints excluded: chain K residue 4 LEU Chi-restraints excluded: chain K residue 26 CYS Chi-restraints excluded: chain K residue 78 SER Chi-restraints excluded: chain K residue 87 MET Chi-restraints excluded: chain K residue 92 ASP Chi-restraints excluded: chain L residue 49 SER Chi-restraints excluded: chain L residue 78 SER Chi-restraints excluded: chain L residue 80 ASP Chi-restraints excluded: chain L residue 88 SER Chi-restraints excluded: chain L residue 92 ASP Chi-restraints excluded: chain M residue 4 LEU Chi-restraints excluded: chain M residue 26 CYS Chi-restraints excluded: chain M residue 49 SER Chi-restraints excluded: chain M residue 59 ARG Chi-restraints excluded: chain M residue 80 ASP Chi-restraints excluded: chain M residue 92 ASP Chi-restraints excluded: chain M residue 94 ILE Chi-restraints excluded: chain N residue 49 SER Chi-restraints excluded: chain N residue 92 ASP Chi-restraints excluded: chain O residue 26 CYS Chi-restraints excluded: chain O residue 80 ASP Chi-restraints excluded: chain O residue 85 MET Chi-restraints excluded: chain O residue 88 SER Chi-restraints excluded: chain O residue 92 ASP Chi-restraints excluded: chain P residue 4 LEU Chi-restraints excluded: chain P residue 26 CYS Chi-restraints excluded: chain P residue 49 SER Chi-restraints excluded: chain P residue 78 SER Chi-restraints excluded: chain P residue 80 ASP Chi-restraints excluded: chain P residue 92 ASP Chi-restraints excluded: chain Q residue 26 CYS Chi-restraints excluded: chain Q residue 49 SER Chi-restraints excluded: chain Q residue 78 SER Chi-restraints excluded: chain Q residue 88 SER Chi-restraints excluded: chain Q residue 92 ASP Chi-restraints excluded: chain R residue 26 CYS Chi-restraints excluded: chain R residue 49 SER Chi-restraints excluded: chain R residue 59 ARG Chi-restraints excluded: chain R residue 78 SER Chi-restraints excluded: chain R residue 80 ASP Chi-restraints excluded: chain R residue 85 MET Chi-restraints excluded: chain R residue 87 MET Chi-restraints excluded: chain R residue 92 ASP Chi-restraints excluded: chain S residue 26 CYS Chi-restraints excluded: chain S residue 49 SER Chi-restraints excluded: chain S residue 80 ASP Chi-restraints excluded: chain S residue 92 ASP Chi-restraints excluded: chain T residue 26 CYS Chi-restraints excluded: chain T residue 49 SER Chi-restraints excluded: chain T residue 80 ASP Chi-restraints excluded: chain T residue 92 ASP Chi-restraints excluded: chain U residue 26 CYS Chi-restraints excluded: chain U residue 49 SER Chi-restraints excluded: chain U residue 78 SER Chi-restraints excluded: chain U residue 92 ASP Chi-restraints excluded: chain V residue 26 CYS Chi-restraints excluded: chain V residue 78 SER Chi-restraints excluded: chain V residue 80 ASP Chi-restraints excluded: chain V residue 88 SER Chi-restraints excluded: chain V residue 92 ASP Chi-restraints excluded: chain W residue 26 CYS Chi-restraints excluded: chain W residue 49 SER Chi-restraints excluded: chain W residue 78 SER Chi-restraints excluded: chain W residue 80 ASP Chi-restraints excluded: chain W residue 92 ASP Chi-restraints excluded: chain X residue 26 CYS Chi-restraints excluded: chain X residue 49 SER Chi-restraints excluded: chain X residue 78 SER Chi-restraints excluded: chain X residue 92 ASP Chi-restraints excluded: chain Y residue 11 LEU Chi-restraints excluded: chain Y residue 26 CYS Chi-restraints excluded: chain Y residue 49 SER Chi-restraints excluded: chain Y residue 80 ASP Chi-restraints excluded: chain Y residue 83 LEU Chi-restraints excluded: chain Y residue 85 MET Chi-restraints excluded: chain Y residue 88 SER Chi-restraints excluded: chain Y residue 92 ASP Chi-restraints excluded: chain Z residue 26 CYS Chi-restraints excluded: chain Z residue 59 ARG Chi-restraints excluded: chain Z residue 92 ASP Chi-restraints excluded: chain 0 residue 26 CYS Chi-restraints excluded: chain 0 residue 80 ASP Chi-restraints excluded: chain 0 residue 92 ASP Chi-restraints excluded: chain 1 residue 4 LEU Chi-restraints excluded: chain 1 residue 26 CYS Chi-restraints excluded: chain 1 residue 78 SER Chi-restraints excluded: chain 1 residue 80 ASP Chi-restraints excluded: chain 1 residue 92 ASP Chi-restraints excluded: chain 2 residue 26 CYS Chi-restraints excluded: chain 2 residue 49 SER Chi-restraints excluded: chain 2 residue 78 SER Chi-restraints excluded: chain 2 residue 92 ASP Chi-restraints excluded: chain 3 residue 26 CYS Chi-restraints excluded: chain 3 residue 49 SER Chi-restraints excluded: chain 3 residue 78 SER Chi-restraints excluded: chain 3 residue 85 MET Chi-restraints excluded: chain 3 residue 88 SER Chi-restraints excluded: chain 3 residue 92 ASP Chi-restraints excluded: chain 4 residue 26 CYS Chi-restraints excluded: chain 4 residue 92 ASP Chi-restraints excluded: chain 5 residue 26 CYS Chi-restraints excluded: chain 5 residue 49 SER Chi-restraints excluded: chain 5 residue 80 ASP Chi-restraints excluded: chain 5 residue 83 LEU Chi-restraints excluded: chain 5 residue 92 ASP Chi-restraints excluded: chain 6 residue 26 CYS Chi-restraints excluded: chain 6 residue 49 SER Chi-restraints excluded: chain 6 residue 78 SER Chi-restraints excluded: chain 6 residue 92 ASP Chi-restraints excluded: chain 7 residue 26 CYS Chi-restraints excluded: chain 7 residue 49 SER Chi-restraints excluded: chain 7 residue 78 SER Chi-restraints excluded: chain 7 residue 80 ASP Chi-restraints excluded: chain 7 residue 85 MET Chi-restraints excluded: chain 7 residue 88 SER Chi-restraints excluded: chain 7 residue 92 ASP Chi-restraints excluded: chain 8 residue 4 LEU Chi-restraints excluded: chain 8 residue 26 CYS Chi-restraints excluded: chain 8 residue 49 SER Chi-restraints excluded: chain 8 residue 80 ASP Chi-restraints excluded: chain 8 residue 85 MET Chi-restraints excluded: chain 8 residue 92 ASP Chi-restraints excluded: chain 9 residue 49 SER Chi-restraints excluded: chain 9 residue 80 ASP Chi-restraints excluded: chain 9 residue 92 ASP Chi-restraints excluded: chain a residue 26 CYS Chi-restraints excluded: chain a residue 49 SER Chi-restraints excluded: chain a residue 78 SER Chi-restraints excluded: chain a residue 80 ASP Chi-restraints excluded: chain a residue 85 MET Chi-restraints excluded: chain a residue 92 ASP Chi-restraints excluded: chain b residue 26 CYS Chi-restraints excluded: chain b residue 49 SER Chi-restraints excluded: chain b residue 78 SER Chi-restraints excluded: chain b residue 80 ASP Chi-restraints excluded: chain b residue 92 ASP Chi-restraints excluded: chain c residue 26 CYS Chi-restraints excluded: chain c residue 80 ASP Chi-restraints excluded: chain c residue 87 MET Chi-restraints excluded: chain c residue 88 SER Chi-restraints excluded: chain c residue 92 ASP Chi-restraints excluded: chain d residue 26 CYS Chi-restraints excluded: chain d residue 49 SER Chi-restraints excluded: chain d residue 78 SER Chi-restraints excluded: chain d residue 80 ASP Chi-restraints excluded: chain d residue 92 ASP Chi-restraints excluded: chain e residue 49 SER Chi-restraints excluded: chain e residue 78 SER Chi-restraints excluded: chain e residue 92 ASP Chi-restraints excluded: chain f residue 78 SER Chi-restraints excluded: chain f residue 80 ASP Chi-restraints excluded: chain f residue 85 MET Chi-restraints excluded: chain f residue 92 ASP Chi-restraints excluded: chain g residue 26 CYS Chi-restraints excluded: chain g residue 49 SER Chi-restraints excluded: chain g residue 78 SER Chi-restraints excluded: chain g residue 80 ASP Chi-restraints excluded: chain g residue 92 ASP Chi-restraints excluded: chain h residue 26 CYS Chi-restraints excluded: chain h residue 49 SER Chi-restraints excluded: chain h residue 80 ASP Chi-restraints excluded: chain h residue 92 ASP Chi-restraints excluded: chain i residue 49 SER Chi-restraints excluded: chain i residue 78 SER Chi-restraints excluded: chain i residue 92 ASP Chi-restraints excluded: chain j residue 80 ASP Chi-restraints excluded: chain j residue 92 ASP Chi-restraints excluded: chain k residue 26 CYS Chi-restraints excluded: chain k residue 78 SER Chi-restraints excluded: chain k residue 80 ASP Chi-restraints excluded: chain k residue 92 ASP Chi-restraints excluded: chain l residue 4 LEU Chi-restraints excluded: chain l residue 49 SER Chi-restraints excluded: chain l residue 78 SER Chi-restraints excluded: chain l residue 80 ASP Chi-restraints excluded: chain m residue 4 LEU Chi-restraints excluded: chain m residue 49 SER Chi-restraints excluded: chain m residue 78 SER Chi-restraints excluded: chain n residue 49 SER Chi-restraints excluded: chain q residue 59 ARG Chi-restraints excluded: chain r residue 4 LEU Chi-restraints excluded: chain s residue 4 LEU Chi-restraints excluded: chain t residue 4 LEU Chi-restraints excluded: chain t residue 83 LEU Chi-restraints excluded: chain u residue 4 LEU Chi-restraints excluded: chain u residue 83 LEU Chi-restraints excluded: chain v residue 4 LEU Chi-restraints excluded: chain v residue 83 LEU Chi-restraints excluded: chain w residue 4 LEU Chi-restraints excluded: chain w residue 83 LEU Chi-restraints excluded: chain x residue 4 LEU Chi-restraints excluded: chain x residue 83 LEU Chi-restraints excluded: chain z residue 4 LEU Chi-restraints excluded: chain z residue 92 ASP Chi-restraints excluded: chain AA residue 4 LEU Chi-restraints excluded: chain AA residue 92 ASP Chi-restraints excluded: chain AB residue 88 SER Chi-restraints excluded: chain AC residue 92 ASP Chi-restraints excluded: chain AD residue 26 CYS Chi-restraints excluded: chain AD residue 88 SER Chi-restraints excluded: chain AD residue 92 ASP Chi-restraints excluded: chain AE residue 26 CYS Chi-restraints excluded: chain AE residue 49 SER Chi-restraints excluded: chain AE residue 92 ASP Chi-restraints excluded: chain AF residue 26 CYS Chi-restraints excluded: chain AF residue 49 SER Chi-restraints excluded: chain AF residue 78 SER Chi-restraints excluded: chain AF residue 80 ASP Chi-restraints excluded: chain AF residue 92 ASP Chi-restraints excluded: chain AG residue 26 CYS Chi-restraints excluded: chain AG residue 78 SER Chi-restraints excluded: chain AG residue 80 ASP Chi-restraints excluded: chain AG residue 92 ASP Chi-restraints excluded: chain AH residue 4 LEU Chi-restraints excluded: chain AH residue 26 CYS Chi-restraints excluded: chain AH residue 78 SER Chi-restraints excluded: chain AH residue 87 MET Chi-restraints excluded: chain AH residue 92 ASP Chi-restraints excluded: chain AI residue 49 SER Chi-restraints excluded: chain AI residue 78 SER Chi-restraints excluded: chain AI residue 80 ASP Chi-restraints excluded: chain AI residue 88 SER Chi-restraints excluded: chain AI residue 92 ASP Chi-restraints excluded: chain AJ residue 4 LEU Chi-restraints excluded: chain AJ residue 26 CYS Chi-restraints excluded: chain AJ residue 49 SER Chi-restraints excluded: chain AJ residue 59 ARG Chi-restraints excluded: chain AJ residue 80 ASP Chi-restraints excluded: chain AJ residue 92 ASP Chi-restraints excluded: chain AJ residue 94 ILE Chi-restraints excluded: chain AK residue 49 SER Chi-restraints excluded: chain AK residue 92 ASP Chi-restraints excluded: chain AL residue 26 CYS Chi-restraints excluded: chain AL residue 80 ASP Chi-restraints excluded: chain AL residue 85 MET Chi-restraints excluded: chain AL residue 88 SER Chi-restraints excluded: chain AL residue 92 ASP Chi-restraints excluded: chain AM residue 4 LEU Chi-restraints excluded: chain AM residue 26 CYS Chi-restraints excluded: chain AM residue 49 SER Chi-restraints excluded: chain AM residue 78 SER Chi-restraints excluded: chain AM residue 80 ASP Chi-restraints excluded: chain AM residue 92 ASP Chi-restraints excluded: chain AN residue 26 CYS Chi-restraints excluded: chain AN residue 49 SER Chi-restraints excluded: chain AN residue 78 SER Chi-restraints excluded: chain AN residue 88 SER Chi-restraints excluded: chain AN residue 92 ASP Chi-restraints excluded: chain AO residue 26 CYS Chi-restraints excluded: chain AO residue 49 SER Chi-restraints excluded: chain AO residue 59 ARG Chi-restraints excluded: chain AO residue 78 SER Chi-restraints excluded: chain AO residue 80 ASP Chi-restraints excluded: chain AO residue 85 MET Chi-restraints excluded: chain AO residue 87 MET Chi-restraints excluded: chain AO residue 92 ASP Chi-restraints excluded: chain AP residue 26 CYS Chi-restraints excluded: chain AP residue 49 SER Chi-restraints excluded: chain AP residue 80 ASP Chi-restraints excluded: chain AP residue 92 ASP Chi-restraints excluded: chain AQ residue 26 CYS Chi-restraints excluded: chain AQ residue 49 SER Chi-restraints excluded: chain AQ residue 80 ASP Chi-restraints excluded: chain AQ residue 92 ASP Chi-restraints excluded: chain AR residue 26 CYS Chi-restraints excluded: chain AR residue 49 SER Chi-restraints excluded: chain AR residue 78 SER Chi-restraints excluded: chain AR residue 92 ASP Chi-restraints excluded: chain AS residue 26 CYS Chi-restraints excluded: chain AS residue 78 SER Chi-restraints excluded: chain AS residue 80 ASP Chi-restraints excluded: chain AS residue 88 SER Chi-restraints excluded: chain AS residue 92 ASP Chi-restraints excluded: chain AT residue 26 CYS Chi-restraints excluded: chain AT residue 49 SER Chi-restraints excluded: chain AT residue 78 SER Chi-restraints excluded: chain AT residue 80 ASP Chi-restraints excluded: chain AT residue 92 ASP Chi-restraints excluded: chain AU residue 26 CYS Chi-restraints excluded: chain AU residue 49 SER Chi-restraints excluded: chain AU residue 78 SER Chi-restraints excluded: chain AU residue 92 ASP Chi-restraints excluded: chain AV residue 11 LEU Chi-restraints excluded: chain AV residue 26 CYS Chi-restraints excluded: chain AV residue 49 SER Chi-restraints excluded: chain AV residue 80 ASP Chi-restraints excluded: chain AV residue 83 LEU Chi-restraints excluded: chain AV residue 85 MET Chi-restraints excluded: chain AV residue 88 SER Chi-restraints excluded: chain AV residue 92 ASP Chi-restraints excluded: chain AW residue 26 CYS Chi-restraints excluded: chain AW residue 59 ARG Chi-restraints excluded: chain AW residue 92 ASP Chi-restraints excluded: chain AX residue 26 CYS Chi-restraints excluded: chain AX residue 80 ASP Chi-restraints excluded: chain AX residue 85 MET Chi-restraints excluded: chain AX residue 92 ASP Chi-restraints excluded: chain AY residue 4 LEU Chi-restraints excluded: chain AY residue 26 CYS Chi-restraints excluded: chain AY residue 78 SER Chi-restraints excluded: chain AY residue 80 ASP Chi-restraints excluded: chain AY residue 92 ASP Chi-restraints excluded: chain AZ residue 26 CYS Chi-restraints excluded: chain AZ residue 49 SER Chi-restraints excluded: chain AZ residue 78 SER Chi-restraints excluded: chain AZ residue 92 ASP Chi-restraints excluded: chain A0 residue 26 CYS Chi-restraints excluded: chain A0 residue 49 SER Chi-restraints excluded: chain A0 residue 78 SER Chi-restraints excluded: chain A0 residue 85 MET Chi-restraints excluded: chain A0 residue 88 SER Chi-restraints excluded: chain A0 residue 92 ASP Chi-restraints excluded: chain A1 residue 26 CYS Chi-restraints excluded: chain A1 residue 92 ASP Chi-restraints excluded: chain A2 residue 26 CYS Chi-restraints excluded: chain A2 residue 80 ASP Chi-restraints excluded: chain A2 residue 85 MET Chi-restraints excluded: chain A2 residue 92 ASP Chi-restraints excluded: chain A2 residue 94 ILE Chi-restraints excluded: chain A3 residue 26 CYS Chi-restraints excluded: chain A3 residue 49 SER Chi-restraints excluded: chain A3 residue 80 ASP Chi-restraints excluded: chain A3 residue 83 LEU Chi-restraints excluded: chain A3 residue 92 ASP Chi-restraints excluded: chain A4 residue 26 CYS Chi-restraints excluded: chain A4 residue 49 SER Chi-restraints excluded: chain A4 residue 78 SER Chi-restraints excluded: chain A4 residue 92 ASP Chi-restraints excluded: chain A5 residue 26 CYS Chi-restraints excluded: chain A5 residue 49 SER Chi-restraints excluded: chain A5 residue 78 SER Chi-restraints excluded: chain A5 residue 80 ASP Chi-restraints excluded: chain A5 residue 85 MET Chi-restraints excluded: chain A5 residue 88 SER Chi-restraints excluded: chain A5 residue 92 ASP Chi-restraints excluded: chain A6 residue 4 LEU Chi-restraints excluded: chain A6 residue 26 CYS Chi-restraints excluded: chain A6 residue 49 SER Chi-restraints excluded: chain A6 residue 80 ASP Chi-restraints excluded: chain A6 residue 85 MET Chi-restraints excluded: chain A6 residue 92 ASP Chi-restraints excluded: chain A7 residue 49 SER Chi-restraints excluded: chain A7 residue 80 ASP Chi-restraints excluded: chain A7 residue 92 ASP Chi-restraints excluded: chain A8 residue 26 CYS Chi-restraints excluded: chain A8 residue 49 SER Chi-restraints excluded: chain A8 residue 78 SER Chi-restraints excluded: chain A8 residue 80 ASP Chi-restraints excluded: chain A8 residue 85 MET Chi-restraints excluded: chain A8 residue 92 ASP Chi-restraints excluded: chain A9 residue 26 CYS Chi-restraints excluded: chain A9 residue 49 SER Chi-restraints excluded: chain A9 residue 78 SER Chi-restraints excluded: chain A9 residue 80 ASP Chi-restraints excluded: chain A9 residue 92 ASP Chi-restraints excluded: chain BA residue 26 CYS Chi-restraints excluded: chain BA residue 80 ASP Chi-restraints excluded: chain BA residue 87 MET Chi-restraints excluded: chain BA residue 88 SER Chi-restraints excluded: chain BA residue 92 ASP Chi-restraints excluded: chain BB residue 26 CYS Chi-restraints excluded: chain BB residue 49 SER Chi-restraints excluded: chain BB residue 78 SER Chi-restraints excluded: chain BB residue 80 ASP Chi-restraints excluded: chain BB residue 92 ASP Chi-restraints excluded: chain BC residue 49 SER Chi-restraints excluded: chain BC residue 78 SER Chi-restraints excluded: chain BC residue 92 ASP Chi-restraints excluded: chain BD residue 78 SER Chi-restraints excluded: chain BD residue 80 ASP Chi-restraints excluded: chain BD residue 85 MET Chi-restraints excluded: chain BD residue 92 ASP Chi-restraints excluded: chain BE residue 26 CYS Chi-restraints excluded: chain BE residue 49 SER Chi-restraints excluded: chain BE residue 78 SER Chi-restraints excluded: chain BE residue 80 ASP Chi-restraints excluded: chain BE residue 92 ASP Chi-restraints excluded: chain BF residue 26 CYS Chi-restraints excluded: chain BF residue 49 SER Chi-restraints excluded: chain BF residue 80 ASP Chi-restraints excluded: chain BF residue 92 ASP Chi-restraints excluded: chain BG residue 49 SER Chi-restraints excluded: chain BG residue 78 SER Chi-restraints excluded: chain BG residue 92 ASP Chi-restraints excluded: chain BH residue 80 ASP Chi-restraints excluded: chain BH residue 92 ASP Chi-restraints excluded: chain BI residue 26 CYS Chi-restraints excluded: chain BI residue 78 SER Chi-restraints excluded: chain BI residue 80 ASP Chi-restraints excluded: chain BI residue 92 ASP Chi-restraints excluded: chain BJ residue 4 LEU Chi-restraints excluded: chain BJ residue 49 SER Chi-restraints excluded: chain BJ residue 78 SER Chi-restraints excluded: chain BJ residue 80 ASP Chi-restraints excluded: chain BK residue 4 LEU Chi-restraints excluded: chain BK residue 49 SER Chi-restraints excluded: chain BK residue 78 SER Chi-restraints excluded: chain BL residue 4 LEU Chi-restraints excluded: chain BL residue 49 SER Chi-restraints excluded: chain BL residue 83 LEU Chi-restraints excluded: chain BP residue 4 LEU Chi-restraints excluded: chain BQ residue 4 LEU Chi-restraints excluded: chain BR residue 4 LEU Chi-restraints excluded: chain BR residue 83 LEU Chi-restraints excluded: chain BS residue 4 LEU Chi-restraints excluded: chain BS residue 83 LEU Chi-restraints excluded: chain BT residue 4 LEU Chi-restraints excluded: chain BT residue 83 LEU Chi-restraints excluded: chain BU residue 4 LEU Chi-restraints excluded: chain BU residue 83 LEU Chi-restraints excluded: chain BV residue 4 LEU Chi-restraints excluded: chain BV residue 83 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1200 random chunks: chunk 390 optimal weight: 10.0000 chunk 1044 optimal weight: 8.9990 chunk 229 optimal weight: 9.9990 chunk 681 optimal weight: 5.9990 chunk 286 optimal weight: 10.0000 chunk 1161 optimal weight: 50.0000 chunk 963 optimal weight: 30.0000 chunk 537 optimal weight: 40.0000 chunk 96 optimal weight: 9.9990 chunk 384 optimal weight: 5.9990 chunk 609 optimal weight: 30.0000 overall best weight: 8.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7259 moved from start: 0.3618 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.060 98880 Z= 0.535 Angle : 0.692 8.900 133080 Z= 0.353 Chirality : 0.046 0.138 14040 Planarity : 0.007 0.064 17760 Dihedral : 5.865 23.720 13800 Min Nonbonded Distance : 2.116 Molprobity Statistics. All-atom Clashscore : 6.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 15.02 % Favored : 84.98 % Rotamer: Outliers : 5.39 % Allowed : 14.17 % Favored : 80.44 % 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: -2.00 (0.08), residues: 12240 helix: 0.25 (0.10), residues: 2880 sheet: -2.05 (0.08), residues: 3480 loop : -1.59 (0.09), residues: 5880 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.006 0.002 HISBE 66 PHE 0.016 0.002 PHE P 95 TYR 0.015 0.002 TYR m 89 ARG 0.011 0.001 ARGBK 46 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24480 Ramachandran restraints generated. 12240 Oldfield, 0 Emsley, 12240 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24480 Ramachandran restraints generated. 12240 Oldfield, 0 Emsley, 12240 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2459 residues out of total 9960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 537 poor density : 1922 time to evaluate : 8.151 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: E 21 ARG cc_start: 0.7951 (mmm160) cc_final: 0.7645 (mmm160) REVERT: F 26 CYS cc_start: 0.7321 (p) cc_final: 0.6467 (t) REVERT: I 70 GLU cc_start: 0.8764 (pm20) cc_final: 0.8513 (pm20) REVERT: J 70 GLU cc_start: 0.8658 (pm20) cc_final: 0.8238 (pm20) REVERT: K 15 ASP cc_start: 0.8239 (m-30) cc_final: 0.8007 (t0) REVERT: M 70 GLU cc_start: 0.8812 (pm20) cc_final: 0.8429 (pm20) REVERT: O 70 GLU cc_start: 0.8801 (pm20) cc_final: 0.8578 (pm20) REVERT: V 103 LYS cc_start: 0.8749 (mtmm) cc_final: 0.8258 (tttm) REVERT: W 100 LYS cc_start: 0.9300 (mttt) cc_final: 0.8983 (mttt) REVERT: 0 103 LYS cc_start: 0.8811 (mtmm) cc_final: 0.8276 (tttm) REVERT: 0 104 GLU cc_start: 0.6991 (tt0) cc_final: 0.6745 (pt0) REVERT: 1 85 MET cc_start: 0.9186 (OUTLIER) cc_final: 0.8841 (ttp) REVERT: 7 85 MET cc_start: 0.9039 (OUTLIER) cc_final: 0.8812 (ttm) REVERT: b 104 GLU cc_start: 0.7013 (tt0) cc_final: 0.6710 (pt0) REVERT: e 15 ASP cc_start: 0.8297 (m-30) cc_final: 0.8008 (t0) REVERT: g 104 GLU cc_start: 0.6396 (pt0) cc_final: 0.6169 (pt0) REVERT: i 70 GLU cc_start: 0.8703 (pm20) cc_final: 0.7999 (pm20) REVERT: j 104 GLU cc_start: 0.6865 (tt0) cc_final: 0.6665 (pt0) REVERT: l 59 ARG cc_start: 0.8554 (mtm-85) cc_final: 0.8339 (mtm-85) REVERT: l 81 GLU cc_start: 0.8385 (pp20) cc_final: 0.8125 (pp20) REVERT: AB 21 ARG cc_start: 0.7946 (mmm160) cc_final: 0.7632 (mmm160) REVERT: AC 26 CYS cc_start: 0.7331 (p) cc_final: 0.6474 (t) REVERT: AF 70 GLU cc_start: 0.8766 (pm20) cc_final: 0.8515 (pm20) REVERT: AG 70 GLU cc_start: 0.8659 (pm20) cc_final: 0.8235 (pm20) REVERT: AJ 70 GLU cc_start: 0.8808 (pm20) cc_final: 0.8423 (pm20) REVERT: AL 70 GLU cc_start: 0.8798 (pm20) cc_final: 0.8579 (pm20) REVERT: AS 103 LYS cc_start: 0.8756 (mtmm) cc_final: 0.8260 (tttm) REVERT: AT 100 LYS cc_start: 0.9301 (mttt) cc_final: 0.8986 (mttt) REVERT: AX 103 LYS cc_start: 0.8810 (mtmm) cc_final: 0.8278 (tttm) REVERT: AX 104 GLU cc_start: 0.6993 (tt0) cc_final: 0.6741 (pt0) REVERT: AY 85 MET cc_start: 0.9186 (OUTLIER) cc_final: 0.8814 (ttp) REVERT: A5 85 MET cc_start: 0.9041 (OUTLIER) cc_final: 0.8814 (ttm) REVERT: A9 104 GLU cc_start: 0.7011 (tt0) cc_final: 0.6709 (pt0) REVERT: BC 15 ASP cc_start: 0.8283 (m-30) cc_final: 0.8006 (t0) REVERT: BC 68 ARG cc_start: 0.8790 (ttm-80) cc_final: 0.8572 (mtt-85) REVERT: BE 104 GLU cc_start: 0.6420 (pt0) cc_final: 0.6162 (pt0) REVERT: BG 70 GLU cc_start: 0.8704 (pm20) cc_final: 0.8001 (pm20) REVERT: BH 104 GLU cc_start: 0.6872 (tt0) cc_final: 0.6660 (pt0) REVERT: BJ 59 ARG cc_start: 0.8557 (mtm-85) cc_final: 0.8340 (mtm-85) REVERT: BJ 81 GLU cc_start: 0.8391 (pp20) cc_final: 0.8129 (pp20) REVERT: BL 85 MET cc_start: 0.7130 (ttm) cc_final: 0.6803 (ttm) outliers start: 537 outliers final: 478 residues processed: 2135 average time/residue: 0.8730 time to fit residues: 3169.1594 Evaluate side-chains 2372 residues out of total 9960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 482 poor density : 1890 time to evaluate : 7.883 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 26 CYS Chi-restraints excluded: chain A residue 80 ASP Chi-restraints excluded: chain A residue 85 MET Chi-restraints excluded: chain A residue 92 ASP Chi-restraints excluded: chain A residue 94 ILE Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain C residue 92 ASP Chi-restraints excluded: chain D residue 70 GLU Chi-restraints excluded: chain D residue 92 ASP Chi-restraints excluded: chain E residue 88 SER Chi-restraints excluded: chain E residue 92 ASP Chi-restraints excluded: chain F residue 88 SER Chi-restraints excluded: chain F residue 92 ASP Chi-restraints excluded: chain F residue 94 ILE Chi-restraints excluded: chain G residue 26 CYS Chi-restraints excluded: chain G residue 88 SER Chi-restraints excluded: chain G residue 92 ASP Chi-restraints excluded: chain H residue 26 CYS Chi-restraints excluded: chain H residue 49 SER Chi-restraints excluded: chain H residue 78 SER Chi-restraints excluded: chain I residue 26 CYS Chi-restraints excluded: chain I residue 49 SER Chi-restraints excluded: chain I residue 78 SER Chi-restraints excluded: chain I residue 80 ASP Chi-restraints excluded: chain I residue 92 ASP Chi-restraints excluded: chain J residue 26 CYS Chi-restraints excluded: chain J residue 78 SER Chi-restraints excluded: chain J residue 80 ASP Chi-restraints excluded: chain J residue 85 MET Chi-restraints excluded: chain K residue 4 LEU Chi-restraints excluded: chain K residue 26 CYS Chi-restraints excluded: chain K residue 78 SER Chi-restraints excluded: chain K residue 87 MET Chi-restraints excluded: chain K residue 92 ASP Chi-restraints excluded: chain L residue 26 CYS Chi-restraints excluded: chain L residue 49 SER Chi-restraints excluded: chain L residue 78 SER Chi-restraints excluded: chain L residue 80 ASP Chi-restraints excluded: chain L residue 88 SER Chi-restraints excluded: chain L residue 92 ASP Chi-restraints excluded: chain M residue 4 LEU Chi-restraints excluded: chain M residue 26 CYS Chi-restraints excluded: chain M residue 49 SER Chi-restraints excluded: chain M residue 80 ASP Chi-restraints excluded: chain M residue 94 ILE Chi-restraints excluded: chain N residue 26 CYS Chi-restraints excluded: chain N residue 49 SER Chi-restraints excluded: chain N residue 80 ASP Chi-restraints excluded: chain N residue 85 MET Chi-restraints excluded: chain N residue 92 ASP Chi-restraints excluded: chain O residue 26 CYS Chi-restraints excluded: chain O residue 78 SER Chi-restraints excluded: chain O residue 80 ASP Chi-restraints excluded: chain O residue 85 MET Chi-restraints excluded: chain O residue 88 SER Chi-restraints excluded: chain P residue 4 LEU Chi-restraints excluded: chain P residue 26 CYS Chi-restraints excluded: chain P residue 49 SER Chi-restraints excluded: chain P residue 78 SER Chi-restraints excluded: chain P residue 80 ASP Chi-restraints excluded: chain P residue 92 ASP Chi-restraints excluded: chain Q residue 26 CYS Chi-restraints excluded: chain Q residue 49 SER Chi-restraints excluded: chain Q residue 78 SER Chi-restraints excluded: chain Q residue 80 ASP Chi-restraints excluded: chain Q residue 88 SER Chi-restraints excluded: chain Q residue 92 ASP Chi-restraints excluded: chain R residue 26 CYS Chi-restraints excluded: chain R residue 59 ARG Chi-restraints excluded: chain R residue 78 SER Chi-restraints excluded: chain R residue 80 ASP Chi-restraints excluded: chain R residue 85 MET Chi-restraints excluded: chain R residue 87 MET Chi-restraints excluded: chain S residue 26 CYS Chi-restraints excluded: chain S residue 49 SER Chi-restraints excluded: chain S residue 80 ASP Chi-restraints excluded: chain S residue 92 ASP Chi-restraints excluded: chain T residue 26 CYS Chi-restraints excluded: chain T residue 49 SER Chi-restraints excluded: chain T residue 80 ASP Chi-restraints excluded: chain T residue 92 ASP Chi-restraints excluded: chain U residue 26 CYS Chi-restraints excluded: chain U residue 49 SER Chi-restraints excluded: chain U residue 78 SER Chi-restraints excluded: chain U residue 92 ASP Chi-restraints excluded: chain V residue 26 CYS Chi-restraints excluded: chain V residue 78 SER Chi-restraints excluded: chain V residue 80 ASP Chi-restraints excluded: chain V residue 85 MET Chi-restraints excluded: chain V residue 88 SER Chi-restraints excluded: chain V residue 92 ASP Chi-restraints excluded: chain W residue 26 CYS Chi-restraints excluded: chain W residue 49 SER Chi-restraints excluded: chain W residue 78 SER Chi-restraints excluded: chain W residue 80 ASP Chi-restraints excluded: chain W residue 85 MET Chi-restraints excluded: chain W residue 92 ASP Chi-restraints excluded: chain X residue 26 CYS Chi-restraints excluded: chain X residue 49 SER Chi-restraints excluded: chain X residue 78 SER Chi-restraints excluded: chain X residue 92 ASP Chi-restraints excluded: chain Y residue 11 LEU Chi-restraints excluded: chain Y residue 26 CYS Chi-restraints excluded: chain Y residue 49 SER Chi-restraints excluded: chain Y residue 80 ASP Chi-restraints excluded: chain Y residue 83 LEU Chi-restraints excluded: chain Y residue 85 MET Chi-restraints excluded: chain Y residue 88 SER Chi-restraints excluded: chain Y residue 92 ASP Chi-restraints excluded: chain Z residue 26 CYS Chi-restraints excluded: chain Z residue 59 ARG Chi-restraints excluded: chain Z residue 80 ASP Chi-restraints excluded: chain Z residue 92 ASP Chi-restraints excluded: chain 0 residue 26 CYS Chi-restraints excluded: chain 0 residue 80 ASP Chi-restraints excluded: chain 0 residue 92 ASP Chi-restraints excluded: chain 1 residue 4 LEU Chi-restraints excluded: chain 1 residue 26 CYS Chi-restraints excluded: chain 1 residue 78 SER Chi-restraints excluded: chain 1 residue 80 ASP Chi-restraints excluded: chain 1 residue 83 LEU Chi-restraints excluded: chain 1 residue 85 MET Chi-restraints excluded: chain 1 residue 92 ASP Chi-restraints excluded: chain 2 residue 26 CYS Chi-restraints excluded: chain 2 residue 49 SER Chi-restraints excluded: chain 2 residue 78 SER Chi-restraints excluded: chain 2 residue 80 ASP Chi-restraints excluded: chain 2 residue 92 ASP Chi-restraints excluded: chain 3 residue 26 CYS Chi-restraints excluded: chain 3 residue 49 SER Chi-restraints excluded: chain 3 residue 78 SER Chi-restraints excluded: chain 3 residue 80 ASP Chi-restraints excluded: chain 3 residue 83 LEU Chi-restraints excluded: chain 3 residue 85 MET Chi-restraints excluded: chain 3 residue 88 SER Chi-restraints excluded: chain 4 residue 26 CYS Chi-restraints excluded: chain 4 residue 78 SER Chi-restraints excluded: chain 4 residue 92 ASP Chi-restraints excluded: chain 5 residue 26 CYS Chi-restraints excluded: chain 5 residue 49 SER Chi-restraints excluded: chain 5 residue 80 ASP Chi-restraints excluded: chain 5 residue 83 LEU Chi-restraints excluded: chain 5 residue 92 ASP Chi-restraints excluded: chain 6 residue 26 CYS Chi-restraints excluded: chain 6 residue 49 SER Chi-restraints excluded: chain 6 residue 78 SER Chi-restraints excluded: chain 6 residue 92 ASP Chi-restraints excluded: chain 7 residue 26 CYS Chi-restraints excluded: chain 7 residue 49 SER Chi-restraints excluded: chain 7 residue 74 LEU Chi-restraints excluded: chain 7 residue 78 SER Chi-restraints excluded: chain 7 residue 80 ASP Chi-restraints excluded: chain 7 residue 85 MET Chi-restraints excluded: chain 7 residue 88 SER Chi-restraints excluded: chain 7 residue 92 ASP Chi-restraints excluded: chain 8 residue 4 LEU Chi-restraints excluded: chain 8 residue 26 CYS Chi-restraints excluded: chain 8 residue 49 SER Chi-restraints excluded: chain 8 residue 80 ASP Chi-restraints excluded: chain 8 residue 85 MET Chi-restraints excluded: chain 8 residue 92 ASP Chi-restraints excluded: chain 9 residue 26 CYS Chi-restraints excluded: chain 9 residue 49 SER Chi-restraints excluded: chain 9 residue 85 MET Chi-restraints excluded: chain 9 residue 92 ASP Chi-restraints excluded: chain a residue 26 CYS Chi-restraints excluded: chain a residue 49 SER Chi-restraints excluded: chain a residue 78 SER Chi-restraints excluded: chain a residue 80 ASP Chi-restraints excluded: chain a residue 85 MET Chi-restraints excluded: chain a residue 92 ASP Chi-restraints excluded: chain b residue 26 CYS Chi-restraints excluded: chain b residue 49 SER Chi-restraints excluded: chain b residue 78 SER Chi-restraints excluded: chain b residue 80 ASP Chi-restraints excluded: chain b residue 88 SER Chi-restraints excluded: chain b residue 92 ASP Chi-restraints excluded: chain b residue 94 ILE Chi-restraints excluded: chain c residue 26 CYS Chi-restraints excluded: chain c residue 80 ASP Chi-restraints excluded: chain c residue 88 SER Chi-restraints excluded: chain d residue 26 CYS Chi-restraints excluded: chain d residue 49 SER Chi-restraints excluded: chain d residue 78 SER Chi-restraints excluded: chain d residue 80 ASP Chi-restraints excluded: chain d residue 92 ASP Chi-restraints excluded: chain e residue 49 SER Chi-restraints excluded: chain e residue 78 SER Chi-restraints excluded: chain e residue 92 ASP Chi-restraints excluded: chain f residue 26 CYS Chi-restraints excluded: chain f residue 78 SER Chi-restraints excluded: chain f residue 80 ASP Chi-restraints excluded: chain f residue 85 MET Chi-restraints excluded: chain f residue 92 ASP Chi-restraints excluded: chain g residue 26 CYS Chi-restraints excluded: chain g residue 49 SER Chi-restraints excluded: chain g residue 78 SER Chi-restraints excluded: chain g residue 80 ASP Chi-restraints excluded: chain g residue 92 ASP Chi-restraints excluded: chain g residue 94 ILE Chi-restraints excluded: chain h residue 26 CYS Chi-restraints excluded: chain h residue 49 SER Chi-restraints excluded: chain h residue 78 SER Chi-restraints excluded: chain h residue 80 ASP Chi-restraints excluded: chain h residue 92 ASP Chi-restraints excluded: chain i residue 26 CYS Chi-restraints excluded: chain i residue 49 SER Chi-restraints excluded: chain i residue 78 SER Chi-restraints excluded: chain i residue 92 ASP Chi-restraints excluded: chain j residue 80 ASP Chi-restraints excluded: chain j residue 85 MET Chi-restraints excluded: chain j residue 92 ASP Chi-restraints excluded: chain k residue 26 CYS Chi-restraints excluded: chain k residue 78 SER Chi-restraints excluded: chain k residue 80 ASP Chi-restraints excluded: chain k residue 85 MET Chi-restraints excluded: chain k residue 92 ASP Chi-restraints excluded: chain l residue 4 LEU Chi-restraints excluded: chain l residue 49 SER Chi-restraints excluded: chain l residue 78 SER Chi-restraints excluded: chain m residue 4 LEU Chi-restraints excluded: chain m residue 49 SER Chi-restraints excluded: chain m residue 78 SER Chi-restraints excluded: chain m residue 85 MET Chi-restraints excluded: chain n residue 49 SER Chi-restraints excluded: chain q residue 59 ARG Chi-restraints excluded: chain r residue 4 LEU Chi-restraints excluded: chain s residue 4 LEU Chi-restraints excluded: chain s residue 83 LEU Chi-restraints excluded: chain t residue 4 LEU Chi-restraints excluded: chain t residue 83 LEU Chi-restraints excluded: chain u residue 4 LEU Chi-restraints excluded: chain u residue 83 LEU Chi-restraints excluded: chain v residue 4 LEU Chi-restraints excluded: chain v residue 83 LEU Chi-restraints excluded: chain w residue 4 LEU Chi-restraints excluded: chain w residue 83 LEU Chi-restraints excluded: chain x residue 4 LEU Chi-restraints excluded: chain x residue 83 LEU Chi-restraints excluded: chain y residue 4 LEU Chi-restraints excluded: chain z residue 4 LEU Chi-restraints excluded: chain z residue 92 ASP Chi-restraints excluded: chain AA residue 4 LEU Chi-restraints excluded: chain AA residue 70 GLU Chi-restraints excluded: chain AA residue 92 ASP Chi-restraints excluded: chain AB residue 88 SER Chi-restraints excluded: chain AB residue 92 ASP Chi-restraints excluded: chain AC residue 88 SER Chi-restraints excluded: chain AC residue 92 ASP Chi-restraints excluded: chain AC residue 94 ILE Chi-restraints excluded: chain AD residue 26 CYS Chi-restraints excluded: chain AD residue 88 SER Chi-restraints excluded: chain AD residue 92 ASP Chi-restraints excluded: chain AE residue 26 CYS Chi-restraints excluded: chain AE residue 49 SER Chi-restraints excluded: chain AE residue 78 SER Chi-restraints excluded: chain AF residue 26 CYS Chi-restraints excluded: chain AF residue 49 SER Chi-restraints excluded: chain AF residue 78 SER Chi-restraints excluded: chain AF residue 80 ASP Chi-restraints excluded: chain AF residue 92 ASP Chi-restraints excluded: chain AG residue 26 CYS Chi-restraints excluded: chain AG residue 78 SER Chi-restraints excluded: chain AG residue 80 ASP Chi-restraints excluded: chain AG residue 85 MET Chi-restraints excluded: chain AG residue 92 ASP Chi-restraints excluded: chain AH residue 4 LEU Chi-restraints excluded: chain AH residue 26 CYS Chi-restraints excluded: chain AH residue 78 SER Chi-restraints excluded: chain AH residue 87 MET Chi-restraints excluded: chain AH residue 92 ASP Chi-restraints excluded: chain AI residue 26 CYS Chi-restraints excluded: chain AI residue 49 SER Chi-restraints excluded: chain AI residue 78 SER Chi-restraints excluded: chain AI residue 80 ASP Chi-restraints excluded: chain AI residue 88 SER Chi-restraints excluded: chain AI residue 92 ASP Chi-restraints excluded: chain AJ residue 4 LEU Chi-restraints excluded: chain AJ residue 26 CYS Chi-restraints excluded: chain AJ residue 49 SER Chi-restraints excluded: chain AJ residue 80 ASP Chi-restraints excluded: chain AJ residue 94 ILE Chi-restraints excluded: chain AK residue 26 CYS Chi-restraints excluded: chain AK residue 49 SER Chi-restraints excluded: chain AK residue 85 MET Chi-restraints excluded: chain AK residue 92 ASP Chi-restraints excluded: chain AL residue 26 CYS Chi-restraints excluded: chain AL residue 78 SER Chi-restraints excluded: chain AL residue 80 ASP Chi-restraints excluded: chain AL residue 85 MET Chi-restraints excluded: chain AL residue 88 SER Chi-restraints excluded: chain AM residue 4 LEU Chi-restraints excluded: chain AM residue 26 CYS Chi-restraints excluded: chain AM residue 49 SER Chi-restraints excluded: chain AM residue 78 SER Chi-restraints excluded: chain AM residue 80 ASP Chi-restraints excluded: chain AM residue 92 ASP Chi-restraints excluded: chain AN residue 26 CYS Chi-restraints excluded: chain AN residue 49 SER Chi-restraints excluded: chain AN residue 78 SER Chi-restraints excluded: chain AN residue 80 ASP Chi-restraints excluded: chain AN residue 88 SER Chi-restraints excluded: chain AN residue 92 ASP Chi-restraints excluded: chain AO residue 26 CYS Chi-restraints excluded: chain AO residue 59 ARG Chi-restraints excluded: chain AO residue 78 SER Chi-restraints excluded: chain AO residue 80 ASP Chi-restraints excluded: chain AO residue 85 MET Chi-restraints excluded: chain AO residue 87 MET Chi-restraints excluded: chain AP residue 26 CYS Chi-restraints excluded: chain AP residue 49 SER Chi-restraints excluded: chain AP residue 80 ASP Chi-restraints excluded: chain AP residue 92 ASP Chi-restraints excluded: chain AQ residue 26 CYS Chi-restraints excluded: chain AQ residue 49 SER Chi-restraints excluded: chain AQ residue 80 ASP Chi-restraints excluded: chain AQ residue 92 ASP Chi-restraints excluded: chain AR residue 26 CYS Chi-restraints excluded: chain AR residue 49 SER Chi-restraints excluded: chain AR residue 78 SER Chi-restraints excluded: chain AR residue 92 ASP Chi-restraints excluded: chain AS residue 26 CYS Chi-restraints excluded: chain AS residue 78 SER Chi-restraints excluded: chain AS residue 80 ASP Chi-restraints excluded: chain AS residue 85 MET Chi-restraints excluded: chain AS residue 88 SER Chi-restraints excluded: chain AS residue 92 ASP Chi-restraints excluded: chain AT residue 26 CYS Chi-restraints excluded: chain AT residue 49 SER Chi-restraints excluded: chain AT residue 78 SER Chi-restraints excluded: chain AT residue 80 ASP Chi-restraints excluded: chain AT residue 85 MET Chi-restraints excluded: chain AT residue 92 ASP Chi-restraints excluded: chain AU residue 26 CYS Chi-restraints excluded: chain AU residue 49 SER Chi-restraints excluded: chain AU residue 78 SER Chi-restraints excluded: chain AU residue 92 ASP Chi-restraints excluded: chain AV residue 11 LEU Chi-restraints excluded: chain AV residue 26 CYS Chi-restraints excluded: chain AV residue 49 SER Chi-restraints excluded: chain AV residue 80 ASP Chi-restraints excluded: chain AV residue 83 LEU Chi-restraints excluded: chain AV residue 85 MET Chi-restraints excluded: chain AV residue 88 SER Chi-restraints excluded: chain AV residue 92 ASP Chi-restraints excluded: chain AW residue 26 CYS Chi-restraints excluded: chain AW residue 59 ARG Chi-restraints excluded: chain AW residue 80 ASP Chi-restraints excluded: chain AW residue 92 ASP Chi-restraints excluded: chain AX residue 26 CYS Chi-restraints excluded: chain AX residue 80 ASP Chi-restraints excluded: chain AX residue 85 MET Chi-restraints excluded: chain AX residue 92 ASP Chi-restraints excluded: chain AY residue 4 LEU Chi-restraints excluded: chain AY residue 26 CYS Chi-restraints excluded: chain AY residue 78 SER Chi-restraints excluded: chain AY residue 80 ASP Chi-restraints excluded: chain AY residue 83 LEU Chi-restraints excluded: chain AY residue 85 MET Chi-restraints excluded: chain AY residue 92 ASP Chi-restraints excluded: chain AZ residue 26 CYS Chi-restraints excluded: chain AZ residue 49 SER Chi-restraints excluded: chain AZ residue 78 SER Chi-restraints excluded: chain AZ residue 80 ASP Chi-restraints excluded: chain AZ residue 92 ASP Chi-restraints excluded: chain A0 residue 26 CYS Chi-restraints excluded: chain A0 residue 49 SER Chi-restraints excluded: chain A0 residue 78 SER Chi-restraints excluded: chain A0 residue 80 ASP Chi-restraints excluded: chain A0 residue 83 LEU Chi-restraints excluded: chain A0 residue 85 MET Chi-restraints excluded: chain A0 residue 88 SER Chi-restraints excluded: chain A1 residue 26 CYS Chi-restraints excluded: chain A1 residue 78 SER Chi-restraints excluded: chain A1 residue 92 ASP Chi-restraints excluded: chain A2 residue 26 CYS Chi-restraints excluded: chain A2 residue 80 ASP Chi-restraints excluded: chain A2 residue 85 MET Chi-restraints excluded: chain A2 residue 92 ASP Chi-restraints excluded: chain A2 residue 94 ILE Chi-restraints excluded: chain A3 residue 26 CYS Chi-restraints excluded: chain A3 residue 49 SER Chi-restraints excluded: chain A3 residue 80 ASP Chi-restraints excluded: chain A3 residue 83 LEU Chi-restraints excluded: chain A3 residue 92 ASP Chi-restraints excluded: chain A4 residue 26 CYS Chi-restraints excluded: chain A4 residue 49 SER Chi-restraints excluded: chain A4 residue 78 SER Chi-restraints excluded: chain A4 residue 92 ASP Chi-restraints excluded: chain A5 residue 26 CYS Chi-restraints excluded: chain A5 residue 49 SER Chi-restraints excluded: chain A5 residue 74 LEU Chi-restraints excluded: chain A5 residue 78 SER Chi-restraints excluded: chain A5 residue 80 ASP Chi-restraints excluded: chain A5 residue 85 MET Chi-restraints excluded: chain A5 residue 88 SER Chi-restraints excluded: chain A5 residue 92 ASP Chi-restraints excluded: chain A6 residue 4 LEU Chi-restraints excluded: chain A6 residue 26 CYS Chi-restraints excluded: chain A6 residue 49 SER Chi-restraints excluded: chain A6 residue 80 ASP Chi-restraints excluded: chain A6 residue 85 MET Chi-restraints excluded: chain A6 residue 92 ASP Chi-restraints excluded: chain A7 residue 26 CYS Chi-restraints excluded: chain A7 residue 49 SER Chi-restraints excluded: chain A7 residue 85 MET Chi-restraints excluded: chain A7 residue 92 ASP Chi-restraints excluded: chain A8 residue 26 CYS Chi-restraints excluded: chain A8 residue 49 SER Chi-restraints excluded: chain A8 residue 78 SER Chi-restraints excluded: chain A8 residue 80 ASP Chi-restraints excluded: chain A8 residue 85 MET Chi-restraints excluded: chain A8 residue 92 ASP Chi-restraints excluded: chain A9 residue 26 CYS Chi-restraints excluded: chain A9 residue 49 SER Chi-restraints excluded: chain A9 residue 78 SER Chi-restraints excluded: chain A9 residue 80 ASP Chi-restraints excluded: chain A9 residue 88 SER Chi-restraints excluded: chain A9 residue 92 ASP Chi-restraints excluded: chain A9 residue 94 ILE Chi-restraints excluded: chain BA residue 26 CYS Chi-restraints excluded: chain BA residue 80 ASP Chi-restraints excluded: chain BA residue 88 SER Chi-restraints excluded: chain BB residue 26 CYS Chi-restraints excluded: chain BB residue 49 SER Chi-restraints excluded: chain BB residue 78 SER Chi-restraints excluded: chain BB residue 80 ASP Chi-restraints excluded: chain BB residue 92 ASP Chi-restraints excluded: chain BC residue 49 SER Chi-restraints excluded: chain BC residue 78 SER Chi-restraints excluded: chain BC residue 92 ASP Chi-restraints excluded: chain BD residue 26 CYS Chi-restraints excluded: chain BD residue 78 SER Chi-restraints excluded: chain BD residue 80 ASP Chi-restraints excluded: chain BD residue 85 MET Chi-restraints excluded: chain BD residue 92 ASP Chi-restraints excluded: chain BE residue 26 CYS Chi-restraints excluded: chain BE residue 49 SER Chi-restraints excluded: chain BE residue 78 SER Chi-restraints excluded: chain BE residue 80 ASP Chi-restraints excluded: chain BE residue 92 ASP Chi-restraints excluded: chain BE residue 94 ILE Chi-restraints excluded: chain BF residue 26 CYS Chi-restraints excluded: chain BF residue 49 SER Chi-restraints excluded: chain BF residue 78 SER Chi-restraints excluded: chain BF residue 80 ASP Chi-restraints excluded: chain BF residue 92 ASP Chi-restraints excluded: chain BG residue 26 CYS Chi-restraints excluded: chain BG residue 49 SER Chi-restraints excluded: chain BG residue 78 SER Chi-restraints excluded: chain BG residue 92 ASP Chi-restraints excluded: chain BH residue 80 ASP Chi-restraints excluded: chain BH residue 85 MET Chi-restraints excluded: chain BH residue 92 ASP Chi-restraints excluded: chain BI residue 26 CYS Chi-restraints excluded: chain BI residue 78 SER Chi-restraints excluded: chain BI residue 80 ASP Chi-restraints excluded: chain BI residue 85 MET Chi-restraints excluded: chain BI residue 92 ASP Chi-restraints excluded: chain BJ residue 4 LEU Chi-restraints excluded: chain BJ residue 49 SER Chi-restraints excluded: chain BJ residue 78 SER Chi-restraints excluded: chain BK residue 4 LEU Chi-restraints excluded: chain BK residue 49 SER Chi-restraints excluded: chain BK residue 78 SER Chi-restraints excluded: chain BK residue 85 MET Chi-restraints excluded: chain BL residue 4 LEU Chi-restraints excluded: chain BL residue 49 SER Chi-restraints excluded: chain BL residue 83 LEU Chi-restraints excluded: chain BP residue 4 LEU Chi-restraints excluded: chain BQ residue 4 LEU Chi-restraints excluded: chain BQ residue 83 LEU Chi-restraints excluded: chain BR residue 4 LEU Chi-restraints excluded: chain BR residue 83 LEU Chi-restraints excluded: chain BS residue 4 LEU Chi-restraints excluded: chain BS residue 83 LEU Chi-restraints excluded: chain BT residue 4 LEU Chi-restraints excluded: chain BT residue 83 LEU Chi-restraints excluded: chain BU residue 4 LEU Chi-restraints excluded: chain BU residue 83 LEU Chi-restraints excluded: chain BV residue 4 LEU Chi-restraints excluded: chain BV residue 83 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1200 random chunks: chunk 1119 optimal weight: 20.0000 chunk 130 optimal weight: 0.8980 chunk 661 optimal weight: 1.9990 chunk 847 optimal weight: 3.9990 chunk 656 optimal weight: 5.9990 chunk 977 optimal weight: 1.9990 chunk 648 optimal weight: 1.9990 chunk 1156 optimal weight: 9.9990 chunk 723 optimal weight: 30.0000 chunk 705 optimal weight: 0.9980 chunk 533 optimal weight: 10.0000 overall best weight: 1.5786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7162 moved from start: 0.3788 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 98880 Z= 0.181 Angle : 0.533 8.752 133080 Z= 0.272 Chirality : 0.041 0.139 14040 Planarity : 0.006 0.060 17760 Dihedral : 5.140 22.118 13800 Min Nonbonded Distance : 2.214 Molprobity Statistics. All-atom Clashscore : 5.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 12.64 % Favored : 87.36 % Rotamer: Outliers : 3.76 % Allowed : 15.96 % Favored : 80.28 % 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: -1.63 (0.08), residues: 12240 helix: 0.71 (0.11), residues: 2880 sheet: -1.72 (0.09), residues: 3480 loop : -1.54 (0.09), residues: 5880 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.003 0.001 HIS g 66 PHE 0.012 0.001 PHE E 23 TYR 0.007 0.001 TYRBL 9 ARG 0.011 0.000 ARGBK 46 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24480 Ramachandran restraints generated. 12240 Oldfield, 0 Emsley, 12240 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24480 Ramachandran restraints generated. 12240 Oldfield, 0 Emsley, 12240 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2342 residues out of total 9960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 374 poor density : 1968 time to evaluate : 8.152 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 70 GLU cc_start: 0.8840 (pm20) cc_final: 0.8151 (pm20) REVERT: E 21 ARG cc_start: 0.7685 (mmm160) cc_final: 0.7402 (mmm160) REVERT: F 68 ARG cc_start: 0.8683 (ttm170) cc_final: 0.8435 (ttm170) REVERT: J 70 GLU cc_start: 0.8609 (pm20) cc_final: 0.8335 (pm20) REVERT: K 59 ARG cc_start: 0.8498 (ptp90) cc_final: 0.8042 (mtm110) REVERT: M 70 GLU cc_start: 0.8805 (pm20) cc_final: 0.8463 (pm20) REVERT: N 70 GLU cc_start: 0.8644 (pm20) cc_final: 0.8331 (pm20) REVERT: O 4 LEU cc_start: 0.9237 (tp) cc_final: 0.8960 (tp) REVERT: O 70 GLU cc_start: 0.8817 (pm20) cc_final: 0.8608 (pm20) REVERT: Q 81 GLU cc_start: 0.8210 (pp20) cc_final: 0.7987 (pp20) REVERT: R 85 MET cc_start: 0.9090 (OUTLIER) cc_final: 0.8880 (ttp) REVERT: S 103 LYS cc_start: 0.8667 (mtmm) cc_final: 0.8345 (tttm) REVERT: V 103 LYS cc_start: 0.8616 (mtmm) cc_final: 0.8173 (tttm) REVERT: W 100 LYS cc_start: 0.9239 (mttt) cc_final: 0.8944 (mttt) REVERT: X 103 LYS cc_start: 0.8505 (mtmm) cc_final: 0.8246 (tttm) REVERT: 0 103 LYS cc_start: 0.8752 (mtmm) cc_final: 0.8314 (tttm) REVERT: 1 103 LYS cc_start: 0.8635 (mtmt) cc_final: 0.8274 (mtpp) REVERT: 3 70 GLU cc_start: 0.8488 (pm20) cc_final: 0.7846 (pm20) REVERT: 3 103 LYS cc_start: 0.8753 (mtmm) cc_final: 0.8345 (tttm) REVERT: 9 103 LYS cc_start: 0.8762 (mtmm) cc_final: 0.8429 (tttp) REVERT: b 85 MET cc_start: 0.8906 (ttm) cc_final: 0.8677 (ttm) REVERT: c 59 ARG cc_start: 0.8315 (mtm110) cc_final: 0.8101 (mtm-85) REVERT: e 15 ASP cc_start: 0.8091 (m-30) cc_final: 0.7839 (t0) REVERT: e 70 GLU cc_start: 0.8595 (pm20) cc_final: 0.8223 (pm20) REVERT: h 70 GLU cc_start: 0.8669 (pm20) cc_final: 0.7890 (pm20) REVERT: h 103 LYS cc_start: 0.8402 (mtmt) cc_final: 0.8151 (tttm) REVERT: i 70 GLU cc_start: 0.8692 (pm20) cc_final: 0.8074 (pm20) REVERT: j 103 LYS cc_start: 0.8626 (mtmt) cc_final: 0.8250 (tttm) REVERT: l 85 MET cc_start: 0.8947 (ttm) cc_final: 0.8602 (ttm) REVERT: m 46 ARG cc_start: 0.8667 (mtm110) cc_final: 0.8455 (mtm110) REVERT: AB 21 ARG cc_start: 0.7676 (mmm160) cc_final: 0.7400 (mmm160) REVERT: AC 68 ARG cc_start: 0.8676 (ttm170) cc_final: 0.8434 (ttm170) REVERT: AG 70 GLU cc_start: 0.8609 (pm20) cc_final: 0.8336 (pm20) REVERT: AH 59 ARG cc_start: 0.8488 (ptp90) cc_final: 0.8037 (mtm110) REVERT: AH 70 GLU cc_start: 0.8602 (pm20) cc_final: 0.8375 (pm20) REVERT: AJ 70 GLU cc_start: 0.8804 (pm20) cc_final: 0.8462 (pm20) REVERT: AK 70 GLU cc_start: 0.8627 (pm20) cc_final: 0.8306 (pm20) REVERT: AL 4 LEU cc_start: 0.9240 (tp) cc_final: 0.8962 (tp) REVERT: AL 70 GLU cc_start: 0.8819 (pm20) cc_final: 0.8610 (pm20) REVERT: AN 81 GLU cc_start: 0.8213 (pp20) cc_final: 0.7991 (pp20) REVERT: AO 85 MET cc_start: 0.9088 (OUTLIER) cc_final: 0.8877 (ttp) REVERT: AP 103 LYS cc_start: 0.8669 (mtmm) cc_final: 0.8347 (tttm) REVERT: AS 103 LYS cc_start: 0.8621 (mtmm) cc_final: 0.8175 (tttm) REVERT: AT 100 LYS cc_start: 0.9242 (mttt) cc_final: 0.8948 (mttt) REVERT: AX 103 LYS cc_start: 0.8752 (mtmm) cc_final: 0.8318 (tttm) REVERT: AY 103 LYS cc_start: 0.8635 (mtmt) cc_final: 0.8272 (mtpp) REVERT: A0 70 GLU cc_start: 0.8498 (pm20) cc_final: 0.7859 (pm20) REVERT: A0 103 LYS cc_start: 0.8752 (mtmm) cc_final: 0.8344 (tttm) REVERT: A2 70 GLU cc_start: 0.8831 (pm20) cc_final: 0.8210 (pm20) REVERT: A7 103 LYS cc_start: 0.8767 (mtmm) cc_final: 0.8454 (tttp) REVERT: A9 85 MET cc_start: 0.8904 (ttm) cc_final: 0.8675 (ttm) REVERT: BA 59 ARG cc_start: 0.8321 (mtm110) cc_final: 0.8108 (mtm-85) REVERT: BC 15 ASP cc_start: 0.8078 (m-30) cc_final: 0.7846 (t0) REVERT: BF 70 GLU cc_start: 0.8669 (pm20) cc_final: 0.7888 (pm20) REVERT: BF 103 LYS cc_start: 0.8399 (mtmt) cc_final: 0.8150 (tttm) REVERT: BG 70 GLU cc_start: 0.8691 (pm20) cc_final: 0.8081 (pm20) REVERT: BH 103 LYS cc_start: 0.8635 (mtmt) cc_final: 0.8247 (tttm) REVERT: BJ 85 MET cc_start: 0.8954 (ttm) cc_final: 0.8612 (ttm) REVERT: BK 46 ARG cc_start: 0.8666 (mtm110) cc_final: 0.8455 (mtm110) outliers start: 374 outliers final: 319 residues processed: 2143 average time/residue: 0.8947 time to fit residues: 3254.0750 Evaluate side-chains 2243 residues out of total 9960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 321 poor density : 1922 time to evaluate : 7.952 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 80 ASP Chi-restraints excluded: chain A residue 92 ASP Chi-restraints excluded: chain B residue 4 LEU Chi-restraints excluded: chain C residue 92 ASP Chi-restraints excluded: chain D residue 92 ASP Chi-restraints excluded: chain E residue 88 SER Chi-restraints excluded: chain F residue 92 ASP Chi-restraints excluded: chain G residue 88 SER Chi-restraints excluded: chain G residue 92 ASP Chi-restraints excluded: chain H residue 49 SER Chi-restraints excluded: chain H residue 78 SER Chi-restraints excluded: chain I residue 78 SER Chi-restraints excluded: chain I residue 80 ASP Chi-restraints excluded: chain I residue 92 ASP Chi-restraints excluded: chain J residue 78 SER Chi-restraints excluded: chain J residue 80 ASP Chi-restraints excluded: chain K residue 4 LEU Chi-restraints excluded: chain K residue 78 SER Chi-restraints excluded: chain K residue 87 MET Chi-restraints excluded: chain K residue 92 ASP Chi-restraints excluded: chain L residue 49 SER Chi-restraints excluded: chain L residue 78 SER Chi-restraints excluded: chain L residue 88 SER Chi-restraints excluded: chain L residue 92 ASP Chi-restraints excluded: chain M residue 4 LEU Chi-restraints excluded: chain M residue 26 CYS Chi-restraints excluded: chain M residue 49 SER Chi-restraints excluded: chain M residue 80 ASP Chi-restraints excluded: chain N residue 80 ASP Chi-restraints excluded: chain N residue 92 ASP Chi-restraints excluded: chain O residue 26 CYS Chi-restraints excluded: chain O residue 80 ASP Chi-restraints excluded: chain O residue 85 MET Chi-restraints excluded: chain O residue 88 SER Chi-restraints excluded: chain P residue 4 LEU Chi-restraints excluded: chain P residue 49 SER Chi-restraints excluded: chain P residue 78 SER Chi-restraints excluded: chain P residue 80 ASP Chi-restraints excluded: chain P residue 92 ASP Chi-restraints excluded: chain Q residue 49 SER Chi-restraints excluded: chain Q residue 78 SER Chi-restraints excluded: chain Q residue 80 ASP Chi-restraints excluded: chain Q residue 88 SER Chi-restraints excluded: chain Q residue 92 ASP Chi-restraints excluded: chain R residue 59 ARG Chi-restraints excluded: chain R residue 78 SER Chi-restraints excluded: chain R residue 80 ASP Chi-restraints excluded: chain R residue 85 MET Chi-restraints excluded: chain R residue 87 MET Chi-restraints excluded: chain S residue 49 SER Chi-restraints excluded: chain S residue 80 ASP Chi-restraints excluded: chain S residue 92 ASP Chi-restraints excluded: chain T residue 49 SER Chi-restraints excluded: chain U residue 49 SER Chi-restraints excluded: chain U residue 78 SER Chi-restraints excluded: chain U residue 92 ASP Chi-restraints excluded: chain V residue 49 SER Chi-restraints excluded: chain V residue 78 SER Chi-restraints excluded: chain V residue 80 ASP Chi-restraints excluded: chain V residue 88 SER Chi-restraints excluded: chain V residue 92 ASP Chi-restraints excluded: chain W residue 49 SER Chi-restraints excluded: chain W residue 78 SER Chi-restraints excluded: chain W residue 92 ASP Chi-restraints excluded: chain X residue 49 SER Chi-restraints excluded: chain X residue 54 LEU Chi-restraints excluded: chain X residue 78 SER Chi-restraints excluded: chain X residue 92 ASP Chi-restraints excluded: chain Y residue 11 LEU Chi-restraints excluded: chain Y residue 49 SER Chi-restraints excluded: chain Y residue 85 MET Chi-restraints excluded: chain Y residue 88 SER Chi-restraints excluded: chain Y residue 92 ASP Chi-restraints excluded: chain Z residue 80 ASP Chi-restraints excluded: chain Z residue 92 ASP Chi-restraints excluded: chain 0 residue 80 ASP Chi-restraints excluded: chain 0 residue 92 ASP Chi-restraints excluded: chain 1 residue 4 LEU Chi-restraints excluded: chain 1 residue 26 CYS Chi-restraints excluded: chain 1 residue 78 SER Chi-restraints excluded: chain 1 residue 92 ASP Chi-restraints excluded: chain 2 residue 49 SER Chi-restraints excluded: chain 2 residue 78 SER Chi-restraints excluded: chain 2 residue 80 ASP Chi-restraints excluded: chain 2 residue 92 ASP Chi-restraints excluded: chain 3 residue 49 SER Chi-restraints excluded: chain 3 residue 78 SER Chi-restraints excluded: chain 3 residue 83 LEU Chi-restraints excluded: chain 3 residue 85 MET Chi-restraints excluded: chain 4 residue 92 ASP Chi-restraints excluded: chain 5 residue 49 SER Chi-restraints excluded: chain 5 residue 80 ASP Chi-restraints excluded: chain 5 residue 83 LEU Chi-restraints excluded: chain 5 residue 92 ASP Chi-restraints excluded: chain 6 residue 49 SER Chi-restraints excluded: chain 6 residue 78 SER Chi-restraints excluded: chain 6 residue 92 ASP Chi-restraints excluded: chain 7 residue 49 SER Chi-restraints excluded: chain 7 residue 78 SER Chi-restraints excluded: chain 7 residue 80 ASP Chi-restraints excluded: chain 7 residue 88 SER Chi-restraints excluded: chain 7 residue 92 ASP Chi-restraints excluded: chain 8 residue 4 LEU Chi-restraints excluded: chain 8 residue 92 ASP Chi-restraints excluded: chain 9 residue 26 CYS Chi-restraints excluded: chain 9 residue 49 SER Chi-restraints excluded: chain 9 residue 80 ASP Chi-restraints excluded: chain 9 residue 92 ASP Chi-restraints excluded: chain a residue 49 SER Chi-restraints excluded: chain a residue 78 SER Chi-restraints excluded: chain a residue 80 ASP Chi-restraints excluded: chain a residue 85 MET Chi-restraints excluded: chain a residue 92 ASP Chi-restraints excluded: chain b residue 49 SER Chi-restraints excluded: chain b residue 78 SER Chi-restraints excluded: chain b residue 80 ASP Chi-restraints excluded: chain b residue 92 ASP Chi-restraints excluded: chain c residue 88 SER Chi-restraints excluded: chain d residue 26 CYS Chi-restraints excluded: chain d residue 78 SER Chi-restraints excluded: chain d residue 80 ASP Chi-restraints excluded: chain d residue 92 ASP Chi-restraints excluded: chain e residue 78 SER Chi-restraints excluded: chain e residue 92 ASP Chi-restraints excluded: chain f residue 26 CYS Chi-restraints excluded: chain f residue 78 SER Chi-restraints excluded: chain f residue 80 ASP Chi-restraints excluded: chain f residue 85 MET Chi-restraints excluded: chain f residue 92 ASP Chi-restraints excluded: chain g residue 78 SER Chi-restraints excluded: chain g residue 92 ASP Chi-restraints excluded: chain h residue 49 SER Chi-restraints excluded: chain h residue 80 ASP Chi-restraints excluded: chain h residue 92 ASP Chi-restraints excluded: chain i residue 49 SER Chi-restraints excluded: chain i residue 92 ASP Chi-restraints excluded: chain j residue 92 ASP Chi-restraints excluded: chain k residue 78 SER Chi-restraints excluded: chain k residue 92 ASP Chi-restraints excluded: chain l residue 4 LEU Chi-restraints excluded: chain l residue 49 SER Chi-restraints excluded: chain l residue 78 SER Chi-restraints excluded: chain m residue 4 LEU Chi-restraints excluded: chain m residue 49 SER Chi-restraints excluded: chain m residue 78 SER Chi-restraints excluded: chain n residue 49 SER Chi-restraints excluded: chain r residue 4 LEU Chi-restraints excluded: chain s residue 4 LEU Chi-restraints excluded: chain s residue 83 LEU Chi-restraints excluded: chain t residue 4 LEU Chi-restraints excluded: chain t residue 83 LEU Chi-restraints excluded: chain u residue 4 LEU Chi-restraints excluded: chain u residue 83 LEU Chi-restraints excluded: chain v residue 4 LEU Chi-restraints excluded: chain v residue 83 LEU Chi-restraints excluded: chain w residue 4 LEU Chi-restraints excluded: chain w residue 83 LEU Chi-restraints excluded: chain x residue 4 LEU Chi-restraints excluded: chain x residue 83 LEU Chi-restraints excluded: chain y residue 4 LEU Chi-restraints excluded: chain z residue 92 ASP Chi-restraints excluded: chain AA residue 4 LEU Chi-restraints excluded: chain AA residue 92 ASP Chi-restraints excluded: chain AB residue 88 SER Chi-restraints excluded: chain AC residue 92 ASP Chi-restraints excluded: chain AD residue 88 SER Chi-restraints excluded: chain AD residue 92 ASP Chi-restraints excluded: chain AE residue 49 SER Chi-restraints excluded: chain AE residue 78 SER Chi-restraints excluded: chain AF residue 78 SER Chi-restraints excluded: chain AF residue 80 ASP Chi-restraints excluded: chain AF residue 92 ASP Chi-restraints excluded: chain AG residue 78 SER Chi-restraints excluded: chain AG residue 80 ASP Chi-restraints excluded: chain AH residue 4 LEU Chi-restraints excluded: chain AH residue 78 SER Chi-restraints excluded: chain AH residue 87 MET Chi-restraints excluded: chain AH residue 92 ASP Chi-restraints excluded: chain AI residue 49 SER Chi-restraints excluded: chain AI residue 78 SER Chi-restraints excluded: chain AI residue 88 SER Chi-restraints excluded: chain AI residue 92 ASP Chi-restraints excluded: chain AJ residue 4 LEU Chi-restraints excluded: chain AJ residue 26 CYS Chi-restraints excluded: chain AJ residue 49 SER Chi-restraints excluded: chain AJ residue 80 ASP Chi-restraints excluded: chain AK residue 92 ASP Chi-restraints excluded: chain AL residue 26 CYS Chi-restraints excluded: chain AL residue 80 ASP Chi-restraints excluded: chain AL residue 85 MET Chi-restraints excluded: chain AL residue 88 SER Chi-restraints excluded: chain AM residue 4 LEU Chi-restraints excluded: chain AM residue 49 SER Chi-restraints excluded: chain AM residue 78 SER Chi-restraints excluded: chain AM residue 80 ASP Chi-restraints excluded: chain AM residue 92 ASP Chi-restraints excluded: chain AN residue 49 SER Chi-restraints excluded: chain AN residue 78 SER Chi-restraints excluded: chain AN residue 80 ASP Chi-restraints excluded: chain AN residue 88 SER Chi-restraints excluded: chain AN residue 92 ASP Chi-restraints excluded: chain AO residue 59 ARG Chi-restraints excluded: chain AO residue 78 SER Chi-restraints excluded: chain AO residue 80 ASP Chi-restraints excluded: chain AO residue 85 MET Chi-restraints excluded: chain AO residue 87 MET Chi-restraints excluded: chain AP residue 49 SER Chi-restraints excluded: chain AP residue 80 ASP Chi-restraints excluded: chain AP residue 92 ASP Chi-restraints excluded: chain AQ residue 49 SER Chi-restraints excluded: chain AR residue 49 SER Chi-restraints excluded: chain AR residue 78 SER Chi-restraints excluded: chain AR residue 92 ASP Chi-restraints excluded: chain AS residue 49 SER Chi-restraints excluded: chain AS residue 78 SER Chi-restraints excluded: chain AS residue 80 ASP Chi-restraints excluded: chain AS residue 88 SER Chi-restraints excluded: chain AS residue 92 ASP Chi-restraints excluded: chain AT residue 49 SER Chi-restraints excluded: chain AT residue 78 SER Chi-restraints excluded: chain AT residue 92 ASP Chi-restraints excluded: chain AU residue 49 SER Chi-restraints excluded: chain AU residue 54 LEU Chi-restraints excluded: chain AU residue 78 SER Chi-restraints excluded: chain AU residue 92 ASP Chi-restraints excluded: chain AV residue 11 LEU Chi-restraints excluded: chain AV residue 49 SER Chi-restraints excluded: chain AV residue 85 MET Chi-restraints excluded: chain AV residue 88 SER Chi-restraints excluded: chain AV residue 92 ASP Chi-restraints excluded: chain AW residue 80 ASP Chi-restraints excluded: chain AW residue 92 ASP Chi-restraints excluded: chain AX residue 92 ASP Chi-restraints excluded: chain AY residue 4 LEU Chi-restraints excluded: chain AY residue 26 CYS Chi-restraints excluded: chain AY residue 78 SER Chi-restraints excluded: chain AY residue 92 ASP Chi-restraints excluded: chain AZ residue 49 SER Chi-restraints excluded: chain AZ residue 78 SER Chi-restraints excluded: chain AZ residue 80 ASP Chi-restraints excluded: chain AZ residue 92 ASP Chi-restraints excluded: chain A0 residue 49 SER Chi-restraints excluded: chain A0 residue 78 SER Chi-restraints excluded: chain A0 residue 83 LEU Chi-restraints excluded: chain A0 residue 85 MET Chi-restraints excluded: chain A1 residue 78 SER Chi-restraints excluded: chain A1 residue 92 ASP Chi-restraints excluded: chain A1 residue 94 ILE Chi-restraints excluded: chain A2 residue 80 ASP Chi-restraints excluded: chain A2 residue 92 ASP Chi-restraints excluded: chain A3 residue 49 SER Chi-restraints excluded: chain A3 residue 80 ASP Chi-restraints excluded: chain A3 residue 83 LEU Chi-restraints excluded: chain A3 residue 92 ASP Chi-restraints excluded: chain A4 residue 49 SER Chi-restraints excluded: chain A4 residue 78 SER Chi-restraints excluded: chain A4 residue 92 ASP Chi-restraints excluded: chain A5 residue 49 SER Chi-restraints excluded: chain A5 residue 78 SER Chi-restraints excluded: chain A5 residue 80 ASP Chi-restraints excluded: chain A5 residue 88 SER Chi-restraints excluded: chain A5 residue 92 ASP Chi-restraints excluded: chain A6 residue 4 LEU Chi-restraints excluded: chain A6 residue 92 ASP Chi-restraints excluded: chain A7 residue 26 CYS Chi-restraints excluded: chain A7 residue 49 SER Chi-restraints excluded: chain A7 residue 80 ASP Chi-restraints excluded: chain A7 residue 92 ASP Chi-restraints excluded: chain A8 residue 49 SER Chi-restraints excluded: chain A8 residue 78 SER Chi-restraints excluded: chain A8 residue 80 ASP Chi-restraints excluded: chain A8 residue 85 MET Chi-restraints excluded: chain A8 residue 92 ASP Chi-restraints excluded: chain A9 residue 49 SER Chi-restraints excluded: chain A9 residue 78 SER Chi-restraints excluded: chain A9 residue 80 ASP Chi-restraints excluded: chain A9 residue 92 ASP Chi-restraints excluded: chain BA residue 26 CYS Chi-restraints excluded: chain BA residue 88 SER Chi-restraints excluded: chain BA residue 92 ASP Chi-restraints excluded: chain BB residue 26 CYS Chi-restraints excluded: chain BB residue 78 SER Chi-restraints excluded: chain BB residue 80 ASP Chi-restraints excluded: chain BB residue 92 ASP Chi-restraints excluded: chain BC residue 78 SER Chi-restraints excluded: chain BC residue 92 ASP Chi-restraints excluded: chain BD residue 26 CYS Chi-restraints excluded: chain BD residue 78 SER Chi-restraints excluded: chain BD residue 80 ASP Chi-restraints excluded: chain BD residue 85 MET Chi-restraints excluded: chain BD residue 92 ASP Chi-restraints excluded: chain BE residue 78 SER Chi-restraints excluded: chain BE residue 92 ASP Chi-restraints excluded: chain BF residue 49 SER Chi-restraints excluded: chain BF residue 80 ASP Chi-restraints excluded: chain BF residue 92 ASP Chi-restraints excluded: chain BG residue 49 SER Chi-restraints excluded: chain BG residue 92 ASP Chi-restraints excluded: chain BH residue 92 ASP Chi-restraints excluded: chain BI residue 78 SER Chi-restraints excluded: chain BI residue 92 ASP Chi-restraints excluded: chain BJ residue 4 LEU Chi-restraints excluded: chain BJ residue 49 SER Chi-restraints excluded: chain BJ residue 78 SER Chi-restraints excluded: chain BK residue 4 LEU Chi-restraints excluded: chain BK residue 49 SER Chi-restraints excluded: chain BK residue 78 SER Chi-restraints excluded: chain BL residue 49 SER Chi-restraints excluded: chain BP residue 4 LEU Chi-restraints excluded: chain BQ residue 4 LEU Chi-restraints excluded: chain BQ residue 83 LEU Chi-restraints excluded: chain BR residue 4 LEU Chi-restraints excluded: chain BR residue 83 LEU Chi-restraints excluded: chain BS residue 4 LEU Chi-restraints excluded: chain BS residue 83 LEU Chi-restraints excluded: chain BT residue 4 LEU Chi-restraints excluded: chain BT residue 83 LEU Chi-restraints excluded: chain BU residue 4 LEU Chi-restraints excluded: chain BU residue 83 LEU Chi-restraints excluded: chain BV residue 4 LEU Chi-restraints excluded: chain BV residue 83 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1200 random chunks: chunk 715 optimal weight: 2.9990 chunk 461 optimal weight: 1.9990 chunk 690 optimal weight: 9.9990 chunk 348 optimal weight: 3.9990 chunk 227 optimal weight: 10.0000 chunk 224 optimal weight: 6.9990 chunk 735 optimal weight: 6.9990 chunk 787 optimal weight: 9.9990 chunk 571 optimal weight: 50.0000 chunk 107 optimal weight: 4.9990 chunk 909 optimal weight: 1.9990 overall best weight: 3.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7191 moved from start: 0.3863 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 98880 Z= 0.257 Angle : 0.552 8.791 133080 Z= 0.280 Chirality : 0.042 0.132 14040 Planarity : 0.006 0.097 17760 Dihedral : 5.161 22.885 13800 Min Nonbonded Distance : 2.200 Molprobity Statistics. All-atom Clashscore : 5.81 Ramachandran Plot: Outliers : 0.00 % Allowed : 13.71 % Favored : 86.29 % Rotamer: Outliers : 4.18 % Allowed : 15.60 % Favored : 80.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.47 (0.08), residues: 12240 helix: 0.93 (0.11), residues: 2880 sheet: -1.62 (0.09), residues: 3480 loop : -1.48 (0.09), residues: 5880 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.004 0.001 HIS g 66 PHE 0.013 0.002 PHE E 23 TYR 0.009 0.001 TYRAV 89 ARG 0.011 0.000 ARG m 46 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24480 Ramachandran restraints generated. 12240 Oldfield, 0 Emsley, 12240 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24480 Ramachandran restraints generated. 12240 Oldfield, 0 Emsley, 12240 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2363 residues out of total 9960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 416 poor density : 1947 time to evaluate : 7.885 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 104 GLU cc_start: 0.7015 (pt0) cc_final: 0.6247 (pm20) REVERT: D 70 GLU cc_start: 0.7719 (OUTLIER) cc_final: 0.7489 (mt-10) REVERT: E 21 ARG cc_start: 0.7829 (mmm160) cc_final: 0.7538 (mmm160) REVERT: I 70 GLU cc_start: 0.8620 (pm20) cc_final: 0.8392 (pm20) REVERT: J 70 GLU cc_start: 0.8562 (pm20) cc_final: 0.8197 (pm20) REVERT: K 11 LEU cc_start: 0.9519 (mm) cc_final: 0.9299 (mt) REVERT: K 85 MET cc_start: 0.8929 (ttm) cc_final: 0.8525 (ttm) REVERT: N 70 GLU cc_start: 0.8695 (pm20) cc_final: 0.8384 (pm20) REVERT: O 70 GLU cc_start: 0.8854 (pm20) cc_final: 0.8630 (pm20) REVERT: Q 81 GLU cc_start: 0.8262 (pp20) cc_final: 0.7993 (pp20) REVERT: S 103 LYS cc_start: 0.8720 (mtmm) cc_final: 0.8368 (tttm) REVERT: V 103 LYS cc_start: 0.8696 (mtmm) cc_final: 0.8261 (tttm) REVERT: W 100 LYS cc_start: 0.9261 (mttt) cc_final: 0.8965 (mttt) REVERT: 0 103 LYS cc_start: 0.8759 (mtmm) cc_final: 0.8296 (tttm) REVERT: 1 85 MET cc_start: 0.9038 (OUTLIER) cc_final: 0.8670 (ttp) REVERT: 1 103 LYS cc_start: 0.8595 (mtmt) cc_final: 0.8210 (mtpp) REVERT: 3 80 ASP cc_start: 0.7800 (m-30) cc_final: 0.7560 (m-30) REVERT: 7 85 MET cc_start: 0.8989 (OUTLIER) cc_final: 0.8726 (ttm) REVERT: 9 103 LYS cc_start: 0.8756 (mtmm) cc_final: 0.8340 (tttp) REVERT: e 15 ASP cc_start: 0.8170 (m-30) cc_final: 0.7909 (t0) REVERT: e 70 GLU cc_start: 0.8628 (pm20) cc_final: 0.8263 (pm20) REVERT: e 104 GLU cc_start: 0.7273 (pt0) cc_final: 0.6442 (pm20) REVERT: h 70 GLU cc_start: 0.8705 (pm20) cc_final: 0.8402 (pm20) REVERT: h 103 LYS cc_start: 0.8480 (mtmt) cc_final: 0.8240 (tttm) REVERT: h 104 GLU cc_start: 0.6375 (tt0) cc_final: 0.6143 (pt0) REVERT: i 70 GLU cc_start: 0.8673 (pm20) cc_final: 0.7995 (pm20) REVERT: k 45 GLU cc_start: 0.8424 (pt0) cc_final: 0.8177 (pt0) REVERT: m 46 ARG cc_start: 0.8701 (mtm110) cc_final: 0.8460 (mtm110) REVERT: AA 70 GLU cc_start: 0.7703 (OUTLIER) cc_final: 0.7488 (mt-10) REVERT: AB 21 ARG cc_start: 0.7833 (mmm160) cc_final: 0.7539 (mmm160) REVERT: AF 70 GLU cc_start: 0.8617 (pm20) cc_final: 0.8391 (pm20) REVERT: AG 70 GLU cc_start: 0.8569 (pm20) cc_final: 0.8321 (pm20) REVERT: AG 81 GLU cc_start: 0.8211 (pp20) cc_final: 0.7890 (pp20) REVERT: AH 85 MET cc_start: 0.8925 (ttm) cc_final: 0.8532 (ttm) REVERT: AK 70 GLU cc_start: 0.8669 (pm20) cc_final: 0.8347 (pm20) REVERT: AL 70 GLU cc_start: 0.8851 (pm20) cc_final: 0.8627 (pm20) REVERT: AN 81 GLU cc_start: 0.8262 (pp20) cc_final: 0.7994 (pp20) REVERT: AP 103 LYS cc_start: 0.8718 (mtmm) cc_final: 0.8370 (tttm) REVERT: AS 103 LYS cc_start: 0.8703 (mtmm) cc_final: 0.8260 (tttm) REVERT: AT 100 LYS cc_start: 0.9263 (mttt) cc_final: 0.8970 (mttt) REVERT: AX 80 ASP cc_start: 0.8129 (m-30) cc_final: 0.7902 (m-30) REVERT: AX 103 LYS cc_start: 0.8758 (mtmm) cc_final: 0.8299 (tttm) REVERT: AY 85 MET cc_start: 0.9037 (OUTLIER) cc_final: 0.8671 (ttp) REVERT: AY 103 LYS cc_start: 0.8593 (mtmt) cc_final: 0.8210 (mtpp) REVERT: A0 80 ASP cc_start: 0.7800 (m-30) cc_final: 0.7559 (m-30) REVERT: A2 104 GLU cc_start: 0.6994 (pt0) cc_final: 0.6229 (pm20) REVERT: A5 85 MET cc_start: 0.8986 (OUTLIER) cc_final: 0.8726 (ttm) REVERT: A7 103 LYS cc_start: 0.8777 (mtmm) cc_final: 0.8365 (tttp) REVERT: BC 15 ASP cc_start: 0.8141 (m-30) cc_final: 0.7935 (t0) REVERT: BC 104 GLU cc_start: 0.7266 (pt0) cc_final: 0.6438 (pm20) REVERT: BF 70 GLU cc_start: 0.8704 (pm20) cc_final: 0.8399 (pm20) REVERT: BF 103 LYS cc_start: 0.8482 (mtmt) cc_final: 0.8242 (tttm) REVERT: BF 104 GLU cc_start: 0.6375 (tt0) cc_final: 0.6140 (pt0) REVERT: BG 70 GLU cc_start: 0.8673 (pm20) cc_final: 0.7984 (pm20) REVERT: BI 45 GLU cc_start: 0.8430 (pt0) cc_final: 0.8180 (pt0) REVERT: BK 46 ARG cc_start: 0.8699 (mtm110) cc_final: 0.8455 (mtm110) outliers start: 416 outliers final: 378 residues processed: 2124 average time/residue: 0.8715 time to fit residues: 3155.2070 Evaluate side-chains 2307 residues out of total 9960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 384 poor density : 1923 time to evaluate : 7.885 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 80 ASP Chi-restraints excluded: chain A residue 92 ASP Chi-restraints excluded: chain C residue 92 ASP Chi-restraints excluded: chain D residue 70 GLU Chi-restraints excluded: chain D residue 92 ASP Chi-restraints excluded: chain E residue 88 SER Chi-restraints excluded: chain E residue 92 ASP Chi-restraints excluded: chain F residue 92 ASP Chi-restraints excluded: chain F residue 94 ILE Chi-restraints excluded: chain G residue 26 CYS Chi-restraints excluded: chain G residue 88 SER Chi-restraints excluded: chain G residue 92 ASP Chi-restraints excluded: chain H residue 49 SER Chi-restraints excluded: chain H residue 78 SER Chi-restraints excluded: chain H residue 92 ASP Chi-restraints excluded: chain I residue 78 SER Chi-restraints excluded: chain I residue 80 ASP Chi-restraints excluded: chain I residue 81 GLU Chi-restraints excluded: chain I residue 92 ASP Chi-restraints excluded: chain J residue 78 SER Chi-restraints excluded: chain J residue 80 ASP Chi-restraints excluded: chain J residue 92 ASP Chi-restraints excluded: chain K residue 4 LEU Chi-restraints excluded: chain K residue 78 SER Chi-restraints excluded: chain K residue 87 MET Chi-restraints excluded: chain K residue 92 ASP Chi-restraints excluded: chain L residue 49 SER Chi-restraints excluded: chain L residue 78 SER Chi-restraints excluded: chain L residue 88 SER Chi-restraints excluded: chain L residue 92 ASP Chi-restraints excluded: chain M residue 4 LEU Chi-restraints excluded: chain M residue 26 CYS Chi-restraints excluded: chain M residue 49 SER Chi-restraints excluded: chain M residue 80 ASP Chi-restraints excluded: chain M residue 92 ASP Chi-restraints excluded: chain M residue 94 ILE Chi-restraints excluded: chain N residue 26 CYS Chi-restraints excluded: chain N residue 49 SER Chi-restraints excluded: chain N residue 80 ASP Chi-restraints excluded: chain N residue 92 ASP Chi-restraints excluded: chain O residue 26 CYS Chi-restraints excluded: chain O residue 80 ASP Chi-restraints excluded: chain O residue 85 MET Chi-restraints excluded: chain O residue 88 SER Chi-restraints excluded: chain P residue 4 LEU Chi-restraints excluded: chain P residue 49 SER Chi-restraints excluded: chain P residue 78 SER Chi-restraints excluded: chain P residue 80 ASP Chi-restraints excluded: chain P residue 92 ASP Chi-restraints excluded: chain Q residue 49 SER Chi-restraints excluded: chain Q residue 78 SER Chi-restraints excluded: chain Q residue 80 ASP Chi-restraints excluded: chain Q residue 85 MET Chi-restraints excluded: chain Q residue 88 SER Chi-restraints excluded: chain Q residue 92 ASP Chi-restraints excluded: chain R residue 26 CYS Chi-restraints excluded: chain R residue 59 ARG Chi-restraints excluded: chain R residue 78 SER Chi-restraints excluded: chain R residue 85 MET Chi-restraints excluded: chain R residue 87 MET Chi-restraints excluded: chain R residue 92 ASP Chi-restraints excluded: chain S residue 49 SER Chi-restraints excluded: chain S residue 80 ASP Chi-restraints excluded: chain S residue 92 ASP Chi-restraints excluded: chain T residue 49 SER Chi-restraints excluded: chain T residue 92 ASP Chi-restraints excluded: chain U residue 49 SER Chi-restraints excluded: chain U residue 78 SER Chi-restraints excluded: chain U residue 92 ASP Chi-restraints excluded: chain V residue 78 SER Chi-restraints excluded: chain V residue 80 ASP Chi-restraints excluded: chain V residue 88 SER Chi-restraints excluded: chain V residue 92 ASP Chi-restraints excluded: chain W residue 49 SER Chi-restraints excluded: chain W residue 78 SER Chi-restraints excluded: chain W residue 92 ASP Chi-restraints excluded: chain X residue 49 SER Chi-restraints excluded: chain X residue 78 SER Chi-restraints excluded: chain X residue 92 ASP Chi-restraints excluded: chain Y residue 11 LEU Chi-restraints excluded: chain Y residue 26 CYS Chi-restraints excluded: chain Y residue 49 SER Chi-restraints excluded: chain Y residue 85 MET Chi-restraints excluded: chain Y residue 88 SER Chi-restraints excluded: chain Y residue 92 ASP Chi-restraints excluded: chain Z residue 26 CYS Chi-restraints excluded: chain Z residue 85 MET Chi-restraints excluded: chain Z residue 92 ASP Chi-restraints excluded: chain 0 residue 26 CYS Chi-restraints excluded: chain 0 residue 85 MET Chi-restraints excluded: chain 0 residue 92 ASP Chi-restraints excluded: chain 1 residue 4 LEU Chi-restraints excluded: chain 1 residue 26 CYS Chi-restraints excluded: chain 1 residue 59 ARG Chi-restraints excluded: chain 1 residue 78 SER Chi-restraints excluded: chain 1 residue 80 ASP Chi-restraints excluded: chain 1 residue 85 MET Chi-restraints excluded: chain 1 residue 92 ASP Chi-restraints excluded: chain 2 residue 49 SER Chi-restraints excluded: chain 2 residue 78 SER Chi-restraints excluded: chain 2 residue 80 ASP Chi-restraints excluded: chain 2 residue 92 ASP Chi-restraints excluded: chain 3 residue 49 SER Chi-restraints excluded: chain 3 residue 78 SER Chi-restraints excluded: chain 3 residue 83 LEU Chi-restraints excluded: chain 3 residue 85 MET Chi-restraints excluded: chain 4 residue 78 SER Chi-restraints excluded: chain 4 residue 92 ASP Chi-restraints excluded: chain 4 residue 94 ILE Chi-restraints excluded: chain 5 residue 49 SER Chi-restraints excluded: chain 5 residue 80 ASP Chi-restraints excluded: chain 5 residue 92 ASP Chi-restraints excluded: chain 6 residue 49 SER Chi-restraints excluded: chain 6 residue 78 SER Chi-restraints excluded: chain 6 residue 92 ASP Chi-restraints excluded: chain 7 residue 49 SER Chi-restraints excluded: chain 7 residue 74 LEU Chi-restraints excluded: chain 7 residue 78 SER Chi-restraints excluded: chain 7 residue 80 ASP Chi-restraints excluded: chain 7 residue 85 MET Chi-restraints excluded: chain 7 residue 88 SER Chi-restraints excluded: chain 7 residue 92 ASP Chi-restraints excluded: chain 8 residue 4 LEU Chi-restraints excluded: chain 8 residue 49 SER Chi-restraints excluded: chain 8 residue 80 ASP Chi-restraints excluded: chain 8 residue 85 MET Chi-restraints excluded: chain 8 residue 92 ASP Chi-restraints excluded: chain 9 residue 26 CYS Chi-restraints excluded: chain 9 residue 49 SER Chi-restraints excluded: chain 9 residue 80 ASP Chi-restraints excluded: chain 9 residue 92 ASP Chi-restraints excluded: chain a residue 49 SER Chi-restraints excluded: chain a residue 78 SER Chi-restraints excluded: chain a residue 80 ASP Chi-restraints excluded: chain a residue 85 MET Chi-restraints excluded: chain a residue 92 ASP Chi-restraints excluded: chain b residue 49 SER Chi-restraints excluded: chain b residue 78 SER Chi-restraints excluded: chain b residue 80 ASP Chi-restraints excluded: chain b residue 92 ASP Chi-restraints excluded: chain c residue 26 CYS Chi-restraints excluded: chain c residue 80 ASP Chi-restraints excluded: chain c residue 88 SER Chi-restraints excluded: chain c residue 92 ASP Chi-restraints excluded: chain d residue 26 CYS Chi-restraints excluded: chain d residue 49 SER Chi-restraints excluded: chain d residue 78 SER Chi-restraints excluded: chain d residue 80 ASP Chi-restraints excluded: chain d residue 92 ASP Chi-restraints excluded: chain e residue 78 SER Chi-restraints excluded: chain e residue 80 ASP Chi-restraints excluded: chain e residue 88 SER Chi-restraints excluded: chain e residue 92 ASP Chi-restraints excluded: chain f residue 26 CYS Chi-restraints excluded: chain f residue 78 SER Chi-restraints excluded: chain f residue 80 ASP Chi-restraints excluded: chain f residue 85 MET Chi-restraints excluded: chain f residue 92 ASP Chi-restraints excluded: chain g residue 78 SER Chi-restraints excluded: chain g residue 92 ASP Chi-restraints excluded: chain g residue 94 ILE Chi-restraints excluded: chain h residue 49 SER Chi-restraints excluded: chain h residue 80 ASP Chi-restraints excluded: chain h residue 92 ASP Chi-restraints excluded: chain i residue 26 CYS Chi-restraints excluded: chain i residue 49 SER Chi-restraints excluded: chain i residue 92 ASP Chi-restraints excluded: chain j residue 80 ASP Chi-restraints excluded: chain j residue 85 MET Chi-restraints excluded: chain j residue 92 ASP Chi-restraints excluded: chain k residue 78 SER Chi-restraints excluded: chain k residue 80 ASP Chi-restraints excluded: chain k residue 92 ASP Chi-restraints excluded: chain l residue 4 LEU Chi-restraints excluded: chain l residue 49 SER Chi-restraints excluded: chain l residue 78 SER Chi-restraints excluded: chain l residue 81 GLU Chi-restraints excluded: chain m residue 49 SER Chi-restraints excluded: chain m residue 78 SER Chi-restraints excluded: chain n residue 49 SER Chi-restraints excluded: chain r residue 4 LEU Chi-restraints excluded: chain s residue 4 LEU Chi-restraints excluded: chain s residue 83 LEU Chi-restraints excluded: chain t residue 4 LEU Chi-restraints excluded: chain t residue 83 LEU Chi-restraints excluded: chain u residue 4 LEU Chi-restraints excluded: chain u residue 83 LEU Chi-restraints excluded: chain v residue 4 LEU Chi-restraints excluded: chain v residue 83 LEU Chi-restraints excluded: chain w residue 4 LEU Chi-restraints excluded: chain w residue 83 LEU Chi-restraints excluded: chain x residue 4 LEU Chi-restraints excluded: chain x residue 83 LEU Chi-restraints excluded: chain y residue 4 LEU Chi-restraints excluded: chain z residue 92 ASP Chi-restraints excluded: chain AA residue 70 GLU Chi-restraints excluded: chain AA residue 92 ASP Chi-restraints excluded: chain AB residue 88 SER Chi-restraints excluded: chain AB residue 92 ASP Chi-restraints excluded: chain AC residue 92 ASP Chi-restraints excluded: chain AC residue 94 ILE Chi-restraints excluded: chain AD residue 26 CYS Chi-restraints excluded: chain AD residue 88 SER Chi-restraints excluded: chain AD residue 92 ASP Chi-restraints excluded: chain AE residue 49 SER Chi-restraints excluded: chain AE residue 78 SER Chi-restraints excluded: chain AE residue 92 ASP Chi-restraints excluded: chain AF residue 78 SER Chi-restraints excluded: chain AF residue 80 ASP Chi-restraints excluded: chain AF residue 81 GLU Chi-restraints excluded: chain AF residue 92 ASP Chi-restraints excluded: chain AG residue 78 SER Chi-restraints excluded: chain AG residue 80 ASP Chi-restraints excluded: chain AG residue 92 ASP Chi-restraints excluded: chain AH residue 4 LEU Chi-restraints excluded: chain AH residue 78 SER Chi-restraints excluded: chain AH residue 87 MET Chi-restraints excluded: chain AH residue 92 ASP Chi-restraints excluded: chain AI residue 49 SER Chi-restraints excluded: chain AI residue 78 SER Chi-restraints excluded: chain AI residue 88 SER Chi-restraints excluded: chain AI residue 92 ASP Chi-restraints excluded: chain AJ residue 4 LEU Chi-restraints excluded: chain AJ residue 26 CYS Chi-restraints excluded: chain AJ residue 49 SER Chi-restraints excluded: chain AJ residue 80 ASP Chi-restraints excluded: chain AJ residue 92 ASP Chi-restraints excluded: chain AJ residue 94 ILE Chi-restraints excluded: chain AK residue 26 CYS Chi-restraints excluded: chain AK residue 49 SER Chi-restraints excluded: chain AK residue 80 ASP Chi-restraints excluded: chain AK residue 92 ASP Chi-restraints excluded: chain AL residue 26 CYS Chi-restraints excluded: chain AL residue 80 ASP Chi-restraints excluded: chain AL residue 85 MET Chi-restraints excluded: chain AL residue 88 SER Chi-restraints excluded: chain AM residue 4 LEU Chi-restraints excluded: chain AM residue 49 SER Chi-restraints excluded: chain AM residue 78 SER Chi-restraints excluded: chain AM residue 80 ASP Chi-restraints excluded: chain AM residue 92 ASP Chi-restraints excluded: chain AN residue 49 SER Chi-restraints excluded: chain AN residue 78 SER Chi-restraints excluded: chain AN residue 80 ASP Chi-restraints excluded: chain AN residue 85 MET Chi-restraints excluded: chain AN residue 88 SER Chi-restraints excluded: chain AN residue 92 ASP Chi-restraints excluded: chain AO residue 26 CYS Chi-restraints excluded: chain AO residue 59 ARG Chi-restraints excluded: chain AO residue 78 SER Chi-restraints excluded: chain AO residue 80 ASP Chi-restraints excluded: chain AO residue 85 MET Chi-restraints excluded: chain AO residue 87 MET Chi-restraints excluded: chain AO residue 92 ASP Chi-restraints excluded: chain AP residue 49 SER Chi-restraints excluded: chain AP residue 80 ASP Chi-restraints excluded: chain AP residue 92 ASP Chi-restraints excluded: chain AQ residue 49 SER Chi-restraints excluded: chain AQ residue 92 ASP Chi-restraints excluded: chain AR residue 49 SER Chi-restraints excluded: chain AR residue 78 SER Chi-restraints excluded: chain AR residue 92 ASP Chi-restraints excluded: chain AS residue 78 SER Chi-restraints excluded: chain AS residue 80 ASP Chi-restraints excluded: chain AS residue 88 SER Chi-restraints excluded: chain AS residue 92 ASP Chi-restraints excluded: chain AT residue 49 SER Chi-restraints excluded: chain AT residue 78 SER Chi-restraints excluded: chain AT residue 92 ASP Chi-restraints excluded: chain AU residue 49 SER Chi-restraints excluded: chain AU residue 78 SER Chi-restraints excluded: chain AU residue 92 ASP Chi-restraints excluded: chain AV residue 11 LEU Chi-restraints excluded: chain AV residue 26 CYS Chi-restraints excluded: chain AV residue 49 SER Chi-restraints excluded: chain AV residue 85 MET Chi-restraints excluded: chain AV residue 88 SER Chi-restraints excluded: chain AV residue 92 ASP Chi-restraints excluded: chain AW residue 26 CYS Chi-restraints excluded: chain AW residue 92 ASP Chi-restraints excluded: chain AX residue 26 CYS Chi-restraints excluded: chain AX residue 85 MET Chi-restraints excluded: chain AX residue 92 ASP Chi-restraints excluded: chain AY residue 4 LEU Chi-restraints excluded: chain AY residue 26 CYS Chi-restraints excluded: chain AY residue 59 ARG Chi-restraints excluded: chain AY residue 78 SER Chi-restraints excluded: chain AY residue 80 ASP Chi-restraints excluded: chain AY residue 85 MET Chi-restraints excluded: chain AY residue 92 ASP Chi-restraints excluded: chain AZ residue 49 SER Chi-restraints excluded: chain AZ residue 78 SER Chi-restraints excluded: chain AZ residue 80 ASP Chi-restraints excluded: chain AZ residue 92 ASP Chi-restraints excluded: chain A0 residue 49 SER Chi-restraints excluded: chain A0 residue 78 SER Chi-restraints excluded: chain A0 residue 83 LEU Chi-restraints excluded: chain A0 residue 85 MET Chi-restraints excluded: chain A1 residue 78 SER Chi-restraints excluded: chain A1 residue 92 ASP Chi-restraints excluded: chain A1 residue 94 ILE Chi-restraints excluded: chain A2 residue 80 ASP Chi-restraints excluded: chain A2 residue 92 ASP Chi-restraints excluded: chain A3 residue 49 SER Chi-restraints excluded: chain A3 residue 80 ASP Chi-restraints excluded: chain A3 residue 92 ASP Chi-restraints excluded: chain A4 residue 49 SER Chi-restraints excluded: chain A4 residue 78 SER Chi-restraints excluded: chain A4 residue 92 ASP Chi-restraints excluded: chain A5 residue 49 SER Chi-restraints excluded: chain A5 residue 74 LEU Chi-restraints excluded: chain A5 residue 78 SER Chi-restraints excluded: chain A5 residue 80 ASP Chi-restraints excluded: chain A5 residue 85 MET Chi-restraints excluded: chain A5 residue 88 SER Chi-restraints excluded: chain A5 residue 92 ASP Chi-restraints excluded: chain A6 residue 4 LEU Chi-restraints excluded: chain A6 residue 49 SER Chi-restraints excluded: chain A6 residue 80 ASP Chi-restraints excluded: chain A6 residue 85 MET Chi-restraints excluded: chain A6 residue 92 ASP Chi-restraints excluded: chain A7 residue 26 CYS Chi-restraints excluded: chain A7 residue 49 SER Chi-restraints excluded: chain A7 residue 80 ASP Chi-restraints excluded: chain A7 residue 92 ASP Chi-restraints excluded: chain A8 residue 49 SER Chi-restraints excluded: chain A8 residue 78 SER Chi-restraints excluded: chain A8 residue 80 ASP Chi-restraints excluded: chain A8 residue 85 MET Chi-restraints excluded: chain A8 residue 92 ASP Chi-restraints excluded: chain A9 residue 49 SER Chi-restraints excluded: chain A9 residue 78 SER Chi-restraints excluded: chain A9 residue 80 ASP Chi-restraints excluded: chain A9 residue 92 ASP Chi-restraints excluded: chain BA residue 26 CYS Chi-restraints excluded: chain BA residue 80 ASP Chi-restraints excluded: chain BA residue 88 SER Chi-restraints excluded: chain BA residue 92 ASP Chi-restraints excluded: chain BB residue 26 CYS Chi-restraints excluded: chain BB residue 49 SER Chi-restraints excluded: chain BB residue 78 SER Chi-restraints excluded: chain BB residue 80 ASP Chi-restraints excluded: chain BB residue 92 ASP Chi-restraints excluded: chain BC residue 78 SER Chi-restraints excluded: chain BC residue 80 ASP Chi-restraints excluded: chain BC residue 88 SER Chi-restraints excluded: chain BC residue 92 ASP Chi-restraints excluded: chain BD residue 26 CYS Chi-restraints excluded: chain BD residue 78 SER Chi-restraints excluded: chain BD residue 80 ASP Chi-restraints excluded: chain BD residue 85 MET Chi-restraints excluded: chain BD residue 92 ASP Chi-restraints excluded: chain BE residue 78 SER Chi-restraints excluded: chain BE residue 92 ASP Chi-restraints excluded: chain BF residue 49 SER Chi-restraints excluded: chain BF residue 80 ASP Chi-restraints excluded: chain BF residue 92 ASP Chi-restraints excluded: chain BG residue 26 CYS Chi-restraints excluded: chain BG residue 49 SER Chi-restraints excluded: chain BG residue 92 ASP Chi-restraints excluded: chain BH residue 80 ASP Chi-restraints excluded: chain BH residue 85 MET Chi-restraints excluded: chain BH residue 92 ASP Chi-restraints excluded: chain BI residue 78 SER Chi-restraints excluded: chain BI residue 92 ASP Chi-restraints excluded: chain BJ residue 4 LEU Chi-restraints excluded: chain BJ residue 49 SER Chi-restraints excluded: chain BJ residue 78 SER Chi-restraints excluded: chain BJ residue 81 GLU Chi-restraints excluded: chain BK residue 49 SER Chi-restraints excluded: chain BK residue 78 SER Chi-restraints excluded: chain BP residue 4 LEU Chi-restraints excluded: chain BQ residue 4 LEU Chi-restraints excluded: chain BQ residue 83 LEU Chi-restraints excluded: chain BR residue 4 LEU Chi-restraints excluded: chain BR residue 83 LEU Chi-restraints excluded: chain BS residue 4 LEU Chi-restraints excluded: chain BS residue 83 LEU Chi-restraints excluded: chain BT residue 4 LEU Chi-restraints excluded: chain BT residue 83 LEU Chi-restraints excluded: chain BU residue 4 LEU Chi-restraints excluded: chain BU residue 83 LEU Chi-restraints excluded: chain BV residue 4 LEU Chi-restraints excluded: chain BV residue 83 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1200 random chunks: chunk 1052 optimal weight: 7.9990 chunk 1108 optimal weight: 20.0000 chunk 1010 optimal weight: 10.0000 chunk 1077 optimal weight: 9.9990 chunk 1107 optimal weight: 1.9990 chunk 648 optimal weight: 2.9990 chunk 469 optimal weight: 2.9990 chunk 846 optimal weight: 10.0000 chunk 330 optimal weight: 10.0000 chunk 973 optimal weight: 9.9990 chunk 1019 optimal weight: 7.9990 overall best weight: 4.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: m 64 GLN q 64 GLN BK 64 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7221 moved from start: 0.3963 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.049 98880 Z= 0.344 Angle : 0.597 8.515 133080 Z= 0.304 Chirality : 0.044 0.129 14040 Planarity : 0.006 0.094 17760 Dihedral : 5.377 23.239 13800 Min Nonbonded Distance : 2.162 Molprobity Statistics. All-atom Clashscore : 6.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 14.08 % Favored : 85.92 % Rotamer: Outliers : 4.32 % Allowed : 15.58 % Favored : 80.10 % 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: -1.45 (0.08), residues: 12240 helix: 0.97 (0.11), residues: 2880 sheet: -1.65 (0.09), residues: 3480 loop : -1.46 (0.09), residues: 5880 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.004 0.001 HISBE 66 PHE 0.011 0.002 PHE F 25 TYR 0.010 0.001 TYR l 89 ARG 0.010 0.000 ARGBK 46 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24480 Ramachandran restraints generated. 12240 Oldfield, 0 Emsley, 12240 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24480 Ramachandran restraints generated. 12240 Oldfield, 0 Emsley, 12240 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2351 residues out of total 9960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 430 poor density : 1921 time to evaluate : 8.317 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 104 GLU cc_start: 0.6939 (pt0) cc_final: 0.6310 (pm20) REVERT: E 21 ARG cc_start: 0.7900 (mmm160) cc_final: 0.7501 (mmm160) REVERT: J 70 GLU cc_start: 0.8576 (pm20) cc_final: 0.8174 (pm20) REVERT: M 70 GLU cc_start: 0.8777 (pm20) cc_final: 0.8498 (pm20) REVERT: T 80 ASP cc_start: 0.8370 (m-30) cc_final: 0.8098 (m-30) REVERT: V 103 LYS cc_start: 0.8782 (mtmm) cc_final: 0.8263 (tttm) REVERT: W 100 LYS cc_start: 0.9290 (mttt) cc_final: 0.8989 (mttt) REVERT: 0 80 ASP cc_start: 0.8343 (m-30) cc_final: 0.8119 (m-30) REVERT: 0 103 LYS cc_start: 0.8817 (mtmm) cc_final: 0.8229 (tttm) REVERT: 1 85 MET cc_start: 0.9091 (OUTLIER) cc_final: 0.8728 (ttp) REVERT: 7 85 MET cc_start: 0.9005 (OUTLIER) cc_final: 0.8745 (ttm) REVERT: 9 103 LYS cc_start: 0.8827 (mtmm) cc_final: 0.8355 (tttp) REVERT: b 18 ARG cc_start: 0.8751 (ttp80) cc_final: 0.8551 (ttp80) REVERT: e 15 ASP cc_start: 0.8197 (m-30) cc_final: 0.7908 (t0) REVERT: e 104 GLU cc_start: 0.7258 (pt0) cc_final: 0.6603 (pm20) REVERT: h 103 LYS cc_start: 0.8597 (mtmt) cc_final: 0.8165 (tttm) REVERT: i 70 GLU cc_start: 0.8650 (pm20) cc_final: 0.7980 (pm20) REVERT: m 73 ASP cc_start: 0.8944 (m-30) cc_final: 0.8620 (m-30) REVERT: AB 21 ARG cc_start: 0.7893 (mmm160) cc_final: 0.7517 (mmm160) REVERT: AG 70 GLU cc_start: 0.8578 (pm20) cc_final: 0.8176 (pm20) REVERT: AJ 70 GLU cc_start: 0.8776 (pm20) cc_final: 0.8497 (pm20) REVERT: AQ 80 ASP cc_start: 0.8370 (m-30) cc_final: 0.8094 (m-30) REVERT: AS 103 LYS cc_start: 0.8786 (mtmm) cc_final: 0.8263 (tttm) REVERT: AT 100 LYS cc_start: 0.9292 (mttt) cc_final: 0.8990 (mttt) REVERT: AX 80 ASP cc_start: 0.8300 (m-30) cc_final: 0.8070 (m-30) REVERT: AX 103 LYS cc_start: 0.8819 (mtmm) cc_final: 0.8230 (tttm) REVERT: AY 85 MET cc_start: 0.9090 (OUTLIER) cc_final: 0.8726 (ttp) REVERT: A2 104 GLU cc_start: 0.6928 (pt0) cc_final: 0.6308 (pm20) REVERT: A5 85 MET cc_start: 0.9005 (OUTLIER) cc_final: 0.8748 (ttm) REVERT: A7 103 LYS cc_start: 0.8846 (mtmm) cc_final: 0.8384 (tttp) REVERT: A9 18 ARG cc_start: 0.8752 (ttp80) cc_final: 0.8550 (ttp80) REVERT: BC 15 ASP cc_start: 0.8177 (m-30) cc_final: 0.7929 (t0) REVERT: BC 104 GLU cc_start: 0.7255 (pt0) cc_final: 0.6604 (pm20) REVERT: BF 103 LYS cc_start: 0.8593 (mtmt) cc_final: 0.8164 (tttm) REVERT: BG 70 GLU cc_start: 0.8654 (pm20) cc_final: 0.7986 (pm20) REVERT: BK 73 ASP cc_start: 0.8947 (m-30) cc_final: 0.8621 (m-30) outliers start: 430 outliers final: 404 residues processed: 2105 average time/residue: 0.9007 time to fit residues: 3285.2367 Evaluate side-chains 2319 residues out of total 9960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 408 poor density : 1911 time to evaluate : 7.968 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 80 ASP Chi-restraints excluded: chain A residue 92 ASP Chi-restraints excluded: chain C residue 92 ASP Chi-restraints excluded: chain D residue 92 ASP Chi-restraints excluded: chain E residue 88 SER Chi-restraints excluded: chain E residue 92 ASP Chi-restraints excluded: chain F residue 92 ASP Chi-restraints excluded: chain F residue 94 ILE Chi-restraints excluded: chain G residue 26 CYS Chi-restraints excluded: chain G residue 88 SER Chi-restraints excluded: chain G residue 92 ASP Chi-restraints excluded: chain H residue 49 SER Chi-restraints excluded: chain H residue 78 SER Chi-restraints excluded: chain H residue 92 ASP Chi-restraints excluded: chain I residue 78 SER Chi-restraints excluded: chain I residue 80 ASP Chi-restraints excluded: chain I residue 92 ASP Chi-restraints excluded: chain J residue 78 SER Chi-restraints excluded: chain J residue 80 ASP Chi-restraints excluded: chain J residue 85 MET Chi-restraints excluded: chain J residue 92 ASP Chi-restraints excluded: chain K residue 4 LEU Chi-restraints excluded: chain K residue 78 SER Chi-restraints excluded: chain K residue 87 MET Chi-restraints excluded: chain K residue 92 ASP Chi-restraints excluded: chain L residue 49 SER Chi-restraints excluded: chain L residue 78 SER Chi-restraints excluded: chain L residue 80 ASP Chi-restraints excluded: chain L residue 88 SER Chi-restraints excluded: chain L residue 92 ASP Chi-restraints excluded: chain M residue 4 LEU Chi-restraints excluded: chain M residue 26 CYS Chi-restraints excluded: chain M residue 49 SER Chi-restraints excluded: chain M residue 80 ASP Chi-restraints excluded: chain M residue 92 ASP Chi-restraints excluded: chain M residue 94 ILE Chi-restraints excluded: chain N residue 26 CYS Chi-restraints excluded: chain N residue 49 SER Chi-restraints excluded: chain N residue 80 ASP Chi-restraints excluded: chain N residue 85 MET Chi-restraints excluded: chain N residue 92 ASP Chi-restraints excluded: chain O residue 26 CYS Chi-restraints excluded: chain O residue 80 ASP Chi-restraints excluded: chain O residue 85 MET Chi-restraints excluded: chain O residue 88 SER Chi-restraints excluded: chain O residue 92 ASP Chi-restraints excluded: chain P residue 4 LEU Chi-restraints excluded: chain P residue 26 CYS Chi-restraints excluded: chain P residue 49 SER Chi-restraints excluded: chain P residue 78 SER Chi-restraints excluded: chain P residue 80 ASP Chi-restraints excluded: chain P residue 87 MET Chi-restraints excluded: chain P residue 92 ASP Chi-restraints excluded: chain Q residue 26 CYS Chi-restraints excluded: chain Q residue 49 SER Chi-restraints excluded: chain Q residue 78 SER Chi-restraints excluded: chain Q residue 80 ASP Chi-restraints excluded: chain Q residue 85 MET Chi-restraints excluded: chain Q residue 88 SER Chi-restraints excluded: chain Q residue 92 ASP Chi-restraints excluded: chain R residue 26 CYS Chi-restraints excluded: chain R residue 59 ARG Chi-restraints excluded: chain R residue 78 SER Chi-restraints excluded: chain R residue 85 MET Chi-restraints excluded: chain R residue 87 MET Chi-restraints excluded: chain R residue 92 ASP Chi-restraints excluded: chain S residue 49 SER Chi-restraints excluded: chain S residue 59 ARG Chi-restraints excluded: chain S residue 80 ASP Chi-restraints excluded: chain S residue 92 ASP Chi-restraints excluded: chain T residue 49 SER Chi-restraints excluded: chain T residue 92 ASP Chi-restraints excluded: chain U residue 49 SER Chi-restraints excluded: chain U residue 78 SER Chi-restraints excluded: chain U residue 92 ASP Chi-restraints excluded: chain V residue 49 SER Chi-restraints excluded: chain V residue 78 SER Chi-restraints excluded: chain V residue 80 ASP Chi-restraints excluded: chain V residue 88 SER Chi-restraints excluded: chain V residue 92 ASP Chi-restraints excluded: chain W residue 49 SER Chi-restraints excluded: chain W residue 78 SER Chi-restraints excluded: chain W residue 92 ASP Chi-restraints excluded: chain X residue 49 SER Chi-restraints excluded: chain X residue 78 SER Chi-restraints excluded: chain X residue 92 ASP Chi-restraints excluded: chain Y residue 26 CYS Chi-restraints excluded: chain Y residue 49 SER Chi-restraints excluded: chain Y residue 85 MET Chi-restraints excluded: chain Y residue 88 SER Chi-restraints excluded: chain Y residue 92 ASP Chi-restraints excluded: chain Z residue 26 CYS Chi-restraints excluded: chain Z residue 92 ASP Chi-restraints excluded: chain 0 residue 26 CYS Chi-restraints excluded: chain 0 residue 85 MET Chi-restraints excluded: chain 0 residue 92 ASP Chi-restraints excluded: chain 1 residue 4 LEU Chi-restraints excluded: chain 1 residue 26 CYS Chi-restraints excluded: chain 1 residue 59 ARG Chi-restraints excluded: chain 1 residue 78 SER Chi-restraints excluded: chain 1 residue 80 ASP Chi-restraints excluded: chain 1 residue 85 MET Chi-restraints excluded: chain 1 residue 92 ASP Chi-restraints excluded: chain 2 residue 49 SER Chi-restraints excluded: chain 2 residue 78 SER Chi-restraints excluded: chain 2 residue 80 ASP Chi-restraints excluded: chain 2 residue 92 ASP Chi-restraints excluded: chain 3 residue 49 SER Chi-restraints excluded: chain 3 residue 78 SER Chi-restraints excluded: chain 3 residue 83 LEU Chi-restraints excluded: chain 3 residue 85 MET Chi-restraints excluded: chain 3 residue 88 SER Chi-restraints excluded: chain 3 residue 92 ASP Chi-restraints excluded: chain 4 residue 78 SER Chi-restraints excluded: chain 4 residue 92 ASP Chi-restraints excluded: chain 4 residue 94 ILE Chi-restraints excluded: chain 5 residue 49 SER Chi-restraints excluded: chain 5 residue 80 ASP Chi-restraints excluded: chain 5 residue 92 ASP Chi-restraints excluded: chain 6 residue 49 SER Chi-restraints excluded: chain 6 residue 78 SER Chi-restraints excluded: chain 6 residue 92 ASP Chi-restraints excluded: chain 7 residue 49 SER Chi-restraints excluded: chain 7 residue 74 LEU Chi-restraints excluded: chain 7 residue 78 SER Chi-restraints excluded: chain 7 residue 80 ASP Chi-restraints excluded: chain 7 residue 85 MET Chi-restraints excluded: chain 7 residue 88 SER Chi-restraints excluded: chain 7 residue 92 ASP Chi-restraints excluded: chain 8 residue 4 LEU Chi-restraints excluded: chain 8 residue 49 SER Chi-restraints excluded: chain 8 residue 58 LEU Chi-restraints excluded: chain 8 residue 80 ASP Chi-restraints excluded: chain 8 residue 85 MET Chi-restraints excluded: chain 8 residue 92 ASP Chi-restraints excluded: chain 9 residue 26 CYS Chi-restraints excluded: chain 9 residue 49 SER Chi-restraints excluded: chain 9 residue 58 LEU Chi-restraints excluded: chain 9 residue 80 ASP Chi-restraints excluded: chain 9 residue 92 ASP Chi-restraints excluded: chain a residue 49 SER Chi-restraints excluded: chain a residue 78 SER Chi-restraints excluded: chain a residue 80 ASP Chi-restraints excluded: chain a residue 85 MET Chi-restraints excluded: chain a residue 92 ASP Chi-restraints excluded: chain b residue 49 SER Chi-restraints excluded: chain b residue 78 SER Chi-restraints excluded: chain b residue 80 ASP Chi-restraints excluded: chain b residue 92 ASP Chi-restraints excluded: chain c residue 26 CYS Chi-restraints excluded: chain c residue 80 ASP Chi-restraints excluded: chain c residue 88 SER Chi-restraints excluded: chain c residue 92 ASP Chi-restraints excluded: chain d residue 26 CYS Chi-restraints excluded: chain d residue 49 SER Chi-restraints excluded: chain d residue 78 SER Chi-restraints excluded: chain d residue 80 ASP Chi-restraints excluded: chain d residue 92 ASP Chi-restraints excluded: chain e residue 49 SER Chi-restraints excluded: chain e residue 78 SER Chi-restraints excluded: chain e residue 80 ASP Chi-restraints excluded: chain e residue 88 SER Chi-restraints excluded: chain e residue 92 ASP Chi-restraints excluded: chain f residue 26 CYS Chi-restraints excluded: chain f residue 78 SER Chi-restraints excluded: chain f residue 80 ASP Chi-restraints excluded: chain f residue 85 MET Chi-restraints excluded: chain f residue 92 ASP Chi-restraints excluded: chain g residue 49 SER Chi-restraints excluded: chain g residue 78 SER Chi-restraints excluded: chain g residue 92 ASP Chi-restraints excluded: chain g residue 94 ILE Chi-restraints excluded: chain h residue 49 SER Chi-restraints excluded: chain h residue 80 ASP Chi-restraints excluded: chain h residue 92 ASP Chi-restraints excluded: chain i residue 26 CYS Chi-restraints excluded: chain i residue 49 SER Chi-restraints excluded: chain i residue 78 SER Chi-restraints excluded: chain i residue 92 ASP Chi-restraints excluded: chain j residue 80 ASP Chi-restraints excluded: chain j residue 85 MET Chi-restraints excluded: chain j residue 92 ASP Chi-restraints excluded: chain k residue 78 SER Chi-restraints excluded: chain k residue 80 ASP Chi-restraints excluded: chain k residue 85 MET Chi-restraints excluded: chain k residue 92 ASP Chi-restraints excluded: chain l residue 4 LEU Chi-restraints excluded: chain l residue 49 SER Chi-restraints excluded: chain l residue 81 GLU Chi-restraints excluded: chain m residue 4 LEU Chi-restraints excluded: chain m residue 49 SER Chi-restraints excluded: chain m residue 78 SER Chi-restraints excluded: chain r residue 4 LEU Chi-restraints excluded: chain s residue 4 LEU Chi-restraints excluded: chain s residue 83 LEU Chi-restraints excluded: chain t residue 4 LEU Chi-restraints excluded: chain t residue 83 LEU Chi-restraints excluded: chain u residue 4 LEU Chi-restraints excluded: chain u residue 83 LEU Chi-restraints excluded: chain v residue 4 LEU Chi-restraints excluded: chain v residue 83 LEU Chi-restraints excluded: chain w residue 4 LEU Chi-restraints excluded: chain w residue 83 LEU Chi-restraints excluded: chain x residue 4 LEU Chi-restraints excluded: chain x residue 83 LEU Chi-restraints excluded: chain y residue 4 LEU Chi-restraints excluded: chain z residue 92 ASP Chi-restraints excluded: chain AA residue 92 ASP Chi-restraints excluded: chain AB residue 88 SER Chi-restraints excluded: chain AB residue 92 ASP Chi-restraints excluded: chain AC residue 92 ASP Chi-restraints excluded: chain AC residue 94 ILE Chi-restraints excluded: chain AD residue 26 CYS Chi-restraints excluded: chain AD residue 88 SER Chi-restraints excluded: chain AD residue 92 ASP Chi-restraints excluded: chain AE residue 49 SER Chi-restraints excluded: chain AE residue 78 SER Chi-restraints excluded: chain AE residue 92 ASP Chi-restraints excluded: chain AF residue 78 SER Chi-restraints excluded: chain AF residue 80 ASP Chi-restraints excluded: chain AF residue 92 ASP Chi-restraints excluded: chain AG residue 78 SER Chi-restraints excluded: chain AG residue 80 ASP Chi-restraints excluded: chain AG residue 85 MET Chi-restraints excluded: chain AG residue 92 ASP Chi-restraints excluded: chain AH residue 4 LEU Chi-restraints excluded: chain AH residue 78 SER Chi-restraints excluded: chain AH residue 87 MET Chi-restraints excluded: chain AH residue 92 ASP Chi-restraints excluded: chain AI residue 49 SER Chi-restraints excluded: chain AI residue 78 SER Chi-restraints excluded: chain AI residue 80 ASP Chi-restraints excluded: chain AI residue 88 SER Chi-restraints excluded: chain AI residue 92 ASP Chi-restraints excluded: chain AJ residue 4 LEU Chi-restraints excluded: chain AJ residue 26 CYS Chi-restraints excluded: chain AJ residue 49 SER Chi-restraints excluded: chain AJ residue 80 ASP Chi-restraints excluded: chain AJ residue 92 ASP Chi-restraints excluded: chain AJ residue 94 ILE Chi-restraints excluded: chain AK residue 26 CYS Chi-restraints excluded: chain AK residue 49 SER Chi-restraints excluded: chain AK residue 80 ASP Chi-restraints excluded: chain AK residue 92 ASP Chi-restraints excluded: chain AL residue 26 CYS Chi-restraints excluded: chain AL residue 80 ASP Chi-restraints excluded: chain AL residue 85 MET Chi-restraints excluded: chain AL residue 88 SER Chi-restraints excluded: chain AL residue 92 ASP Chi-restraints excluded: chain AM residue 4 LEU Chi-restraints excluded: chain AM residue 26 CYS Chi-restraints excluded: chain AM residue 49 SER Chi-restraints excluded: chain AM residue 78 SER Chi-restraints excluded: chain AM residue 80 ASP Chi-restraints excluded: chain AM residue 87 MET Chi-restraints excluded: chain AM residue 92 ASP Chi-restraints excluded: chain AN residue 26 CYS Chi-restraints excluded: chain AN residue 49 SER Chi-restraints excluded: chain AN residue 78 SER Chi-restraints excluded: chain AN residue 80 ASP Chi-restraints excluded: chain AN residue 85 MET Chi-restraints excluded: chain AN residue 88 SER Chi-restraints excluded: chain AN residue 92 ASP Chi-restraints excluded: chain AO residue 26 CYS Chi-restraints excluded: chain AO residue 59 ARG Chi-restraints excluded: chain AO residue 78 SER Chi-restraints excluded: chain AO residue 80 ASP Chi-restraints excluded: chain AO residue 85 MET Chi-restraints excluded: chain AO residue 87 MET Chi-restraints excluded: chain AO residue 92 ASP Chi-restraints excluded: chain AP residue 49 SER Chi-restraints excluded: chain AP residue 80 ASP Chi-restraints excluded: chain AP residue 92 ASP Chi-restraints excluded: chain AQ residue 49 SER Chi-restraints excluded: chain AQ residue 92 ASP Chi-restraints excluded: chain AR residue 49 SER Chi-restraints excluded: chain AR residue 78 SER Chi-restraints excluded: chain AR residue 92 ASP Chi-restraints excluded: chain AS residue 49 SER Chi-restraints excluded: chain AS residue 78 SER Chi-restraints excluded: chain AS residue 80 ASP Chi-restraints excluded: chain AS residue 88 SER Chi-restraints excluded: chain AS residue 92 ASP Chi-restraints excluded: chain AT residue 49 SER Chi-restraints excluded: chain AT residue 78 SER Chi-restraints excluded: chain AT residue 92 ASP Chi-restraints excluded: chain AU residue 49 SER Chi-restraints excluded: chain AU residue 78 SER Chi-restraints excluded: chain AU residue 92 ASP Chi-restraints excluded: chain AV residue 26 CYS Chi-restraints excluded: chain AV residue 49 SER Chi-restraints excluded: chain AV residue 85 MET Chi-restraints excluded: chain AV residue 88 SER Chi-restraints excluded: chain AV residue 92 ASP Chi-restraints excluded: chain AW residue 26 CYS Chi-restraints excluded: chain AW residue 92 ASP Chi-restraints excluded: chain AX residue 26 CYS Chi-restraints excluded: chain AX residue 92 ASP Chi-restraints excluded: chain AY residue 4 LEU Chi-restraints excluded: chain AY residue 26 CYS Chi-restraints excluded: chain AY residue 59 ARG Chi-restraints excluded: chain AY residue 78 SER Chi-restraints excluded: chain AY residue 80 ASP Chi-restraints excluded: chain AY residue 85 MET Chi-restraints excluded: chain AY residue 92 ASP Chi-restraints excluded: chain AZ residue 49 SER Chi-restraints excluded: chain AZ residue 78 SER Chi-restraints excluded: chain AZ residue 80 ASP Chi-restraints excluded: chain AZ residue 92 ASP Chi-restraints excluded: chain A0 residue 49 SER Chi-restraints excluded: chain A0 residue 78 SER Chi-restraints excluded: chain A0 residue 83 LEU Chi-restraints excluded: chain A0 residue 85 MET Chi-restraints excluded: chain A0 residue 88 SER Chi-restraints excluded: chain A0 residue 92 ASP Chi-restraints excluded: chain A1 residue 78 SER Chi-restraints excluded: chain A1 residue 92 ASP Chi-restraints excluded: chain A1 residue 94 ILE Chi-restraints excluded: chain A2 residue 80 ASP Chi-restraints excluded: chain A2 residue 92 ASP Chi-restraints excluded: chain A3 residue 49 SER Chi-restraints excluded: chain A3 residue 80 ASP Chi-restraints excluded: chain A3 residue 92 ASP Chi-restraints excluded: chain A4 residue 49 SER Chi-restraints excluded: chain A4 residue 78 SER Chi-restraints excluded: chain A4 residue 92 ASP Chi-restraints excluded: chain A5 residue 49 SER Chi-restraints excluded: chain A5 residue 74 LEU Chi-restraints excluded: chain A5 residue 78 SER Chi-restraints excluded: chain A5 residue 80 ASP Chi-restraints excluded: chain A5 residue 85 MET Chi-restraints excluded: chain A5 residue 88 SER Chi-restraints excluded: chain A5 residue 92 ASP Chi-restraints excluded: chain A6 residue 4 LEU Chi-restraints excluded: chain A6 residue 49 SER Chi-restraints excluded: chain A6 residue 58 LEU Chi-restraints excluded: chain A6 residue 80 ASP Chi-restraints excluded: chain A6 residue 85 MET Chi-restraints excluded: chain A6 residue 92 ASP Chi-restraints excluded: chain A7 residue 26 CYS Chi-restraints excluded: chain A7 residue 49 SER Chi-restraints excluded: chain A7 residue 58 LEU Chi-restraints excluded: chain A7 residue 80 ASP Chi-restraints excluded: chain A7 residue 92 ASP Chi-restraints excluded: chain A8 residue 49 SER Chi-restraints excluded: chain A8 residue 78 SER Chi-restraints excluded: chain A8 residue 80 ASP Chi-restraints excluded: chain A8 residue 85 MET Chi-restraints excluded: chain A8 residue 92 ASP Chi-restraints excluded: chain A9 residue 49 SER Chi-restraints excluded: chain A9 residue 78 SER Chi-restraints excluded: chain A9 residue 80 ASP Chi-restraints excluded: chain A9 residue 92 ASP Chi-restraints excluded: chain BA residue 26 CYS Chi-restraints excluded: chain BA residue 80 ASP Chi-restraints excluded: chain BA residue 88 SER Chi-restraints excluded: chain BA residue 92 ASP Chi-restraints excluded: chain BB residue 26 CYS Chi-restraints excluded: chain BB residue 49 SER Chi-restraints excluded: chain BB residue 78 SER Chi-restraints excluded: chain BB residue 80 ASP Chi-restraints excluded: chain BB residue 92 ASP Chi-restraints excluded: chain BC residue 49 SER Chi-restraints excluded: chain BC residue 78 SER Chi-restraints excluded: chain BC residue 80 ASP Chi-restraints excluded: chain BC residue 88 SER Chi-restraints excluded: chain BC residue 92 ASP Chi-restraints excluded: chain BD residue 26 CYS Chi-restraints excluded: chain BD residue 78 SER Chi-restraints excluded: chain BD residue 80 ASP Chi-restraints excluded: chain BD residue 85 MET Chi-restraints excluded: chain BD residue 92 ASP Chi-restraints excluded: chain BE residue 49 SER Chi-restraints excluded: chain BE residue 78 SER Chi-restraints excluded: chain BE residue 92 ASP Chi-restraints excluded: chain BF residue 49 SER Chi-restraints excluded: chain BF residue 80 ASP Chi-restraints excluded: chain BF residue 92 ASP Chi-restraints excluded: chain BG residue 26 CYS Chi-restraints excluded: chain BG residue 49 SER Chi-restraints excluded: chain BG residue 78 SER Chi-restraints excluded: chain BG residue 92 ASP Chi-restraints excluded: chain BH residue 80 ASP Chi-restraints excluded: chain BH residue 85 MET Chi-restraints excluded: chain BH residue 92 ASP Chi-restraints excluded: chain BI residue 78 SER Chi-restraints excluded: chain BI residue 85 MET Chi-restraints excluded: chain BI residue 92 ASP Chi-restraints excluded: chain BJ residue 4 LEU Chi-restraints excluded: chain BJ residue 49 SER Chi-restraints excluded: chain BJ residue 81 GLU Chi-restraints excluded: chain BK residue 4 LEU Chi-restraints excluded: chain BK residue 49 SER Chi-restraints excluded: chain BK residue 78 SER Chi-restraints excluded: chain BL residue 49 SER Chi-restraints excluded: chain BP residue 4 LEU Chi-restraints excluded: chain BQ residue 4 LEU Chi-restraints excluded: chain BQ residue 83 LEU Chi-restraints excluded: chain BR residue 4 LEU Chi-restraints excluded: chain BR residue 83 LEU Chi-restraints excluded: chain BS residue 4 LEU Chi-restraints excluded: chain BS residue 83 LEU Chi-restraints excluded: chain BT residue 4 LEU Chi-restraints excluded: chain BT residue 83 LEU Chi-restraints excluded: chain BU residue 4 LEU Chi-restraints excluded: chain BU residue 83 LEU Chi-restraints excluded: chain BV residue 4 LEU Chi-restraints excluded: chain BV residue 83 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1200 random chunks: chunk 1074 optimal weight: 0.4980 chunk 707 optimal weight: 6.9990 chunk 1139 optimal weight: 20.0000 chunk 695 optimal weight: 0.9990 chunk 540 optimal weight: 100.0000 chunk 792 optimal weight: 3.9990 chunk 1195 optimal weight: 50.0000 chunk 1100 optimal weight: 20.0000 chunk 951 optimal weight: 10.0000 chunk 98 optimal weight: 0.6980 chunk 735 optimal weight: 6.9990 overall best weight: 2.6386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: n 64 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7184 moved from start: 0.4069 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 98880 Z= 0.224 Angle : 0.543 8.608 133080 Z= 0.276 Chirality : 0.042 0.133 14040 Planarity : 0.006 0.094 17760 Dihedral : 5.093 23.504 13800 Min Nonbonded Distance : 2.212 Molprobity Statistics. All-atom Clashscore : 5.86 Ramachandran Plot: Outliers : 0.00 % Allowed : 13.21 % Favored : 86.79 % Rotamer: Outliers : 3.97 % Allowed : 15.75 % Favored : 80.28 % 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: -1.27 (0.08), residues: 12240 helix: 1.22 (0.11), residues: 2880 sheet: -1.52 (0.09), residues: 3480 loop : -1.42 (0.09), residues: 5880 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.004 0.001 HIS g 66 PHE 0.017 0.001 PHEAC 25 TYR 0.009 0.001 TYRAV 89 ARG 0.014 0.000 ARGBK 46 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24480 Ramachandran restraints generated. 12240 Oldfield, 0 Emsley, 12240 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24480 Ramachandran restraints generated. 12240 Oldfield, 0 Emsley, 12240 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2327 residues out of total 9960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 395 poor density : 1932 time to evaluate : 8.085 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 104 GLU cc_start: 0.6999 (pt0) cc_final: 0.6335 (pm20) REVERT: E 21 ARG cc_start: 0.7726 (mmm160) cc_final: 0.7469 (mmm160) REVERT: I 85 MET cc_start: 0.8704 (ttm) cc_final: 0.8410 (ttm) REVERT: J 70 GLU cc_start: 0.8604 (pm20) cc_final: 0.8284 (pm20) REVERT: K 85 MET cc_start: 0.8883 (ttm) cc_final: 0.8534 (ttm) REVERT: M 70 GLU cc_start: 0.8754 (pm20) cc_final: 0.8474 (pm20) REVERT: N 104 GLU cc_start: 0.6913 (pt0) cc_final: 0.6435 (pm20) REVERT: O 4 LEU cc_start: 0.9235 (tp) cc_final: 0.8995 (tp) REVERT: Q 81 GLU cc_start: 0.8264 (pp20) cc_final: 0.7912 (pp20) REVERT: Q 104 GLU cc_start: 0.7032 (pt0) cc_final: 0.6510 (pm20) REVERT: V 81 GLU cc_start: 0.8378 (pp20) cc_final: 0.8083 (pp20) REVERT: V 103 LYS cc_start: 0.8768 (mtmm) cc_final: 0.8262 (tttm) REVERT: W 100 LYS cc_start: 0.9254 (mttt) cc_final: 0.8956 (mttt) REVERT: 0 103 LYS cc_start: 0.8814 (mtmm) cc_final: 0.8268 (tttm) REVERT: 8 70 GLU cc_start: 0.8610 (pm20) cc_final: 0.8355 (pm20) REVERT: 9 103 LYS cc_start: 0.8766 (mtmm) cc_final: 0.8235 (tttp) REVERT: c 59 ARG cc_start: 0.8434 (mtm110) cc_final: 0.8188 (mtm-85) REVERT: e 15 ASP cc_start: 0.8123 (m-30) cc_final: 0.7876 (t0) REVERT: e 70 GLU cc_start: 0.8600 (pm20) cc_final: 0.8216 (pm20) REVERT: e 103 LYS cc_start: 0.8275 (tttm) cc_final: 0.7870 (tttp) REVERT: e 104 GLU cc_start: 0.7233 (pt0) cc_final: 0.6686 (pm20) REVERT: h 70 GLU cc_start: 0.8716 (pm20) cc_final: 0.8231 (pm20) REVERT: h 103 LYS cc_start: 0.8479 (mtmt) cc_final: 0.8201 (tttm) REVERT: i 70 GLU cc_start: 0.8686 (pm20) cc_final: 0.7987 (pm20) REVERT: AB 21 ARG cc_start: 0.7730 (mmm160) cc_final: 0.7473 (mmm160) REVERT: AF 85 MET cc_start: 0.8706 (ttm) cc_final: 0.8412 (ttm) REVERT: AG 70 GLU cc_start: 0.8605 (pm20) cc_final: 0.8286 (pm20) REVERT: AG 81 GLU cc_start: 0.8246 (pp20) cc_final: 0.7942 (pp20) REVERT: AH 85 MET cc_start: 0.8876 (ttm) cc_final: 0.8533 (ttm) REVERT: AJ 70 GLU cc_start: 0.8758 (pm20) cc_final: 0.8480 (pm20) REVERT: AK 104 GLU cc_start: 0.6916 (pt0) cc_final: 0.6436 (pm20) REVERT: AL 4 LEU cc_start: 0.9238 (tp) cc_final: 0.9000 (tp) REVERT: AN 81 GLU cc_start: 0.8268 (pp20) cc_final: 0.7917 (pp20) REVERT: AN 104 GLU cc_start: 0.7019 (pt0) cc_final: 0.6496 (pm20) REVERT: AS 81 GLU cc_start: 0.8374 (pp20) cc_final: 0.8076 (pp20) REVERT: AS 103 LYS cc_start: 0.8773 (mtmm) cc_final: 0.8261 (tttm) REVERT: AT 100 LYS cc_start: 0.9255 (mttt) cc_final: 0.8958 (mttt) REVERT: AX 103 LYS cc_start: 0.8815 (mtmm) cc_final: 0.8229 (tttm) REVERT: A2 104 GLU cc_start: 0.6983 (pt0) cc_final: 0.6320 (pm20) REVERT: A7 103 LYS cc_start: 0.8807 (mtmm) cc_final: 0.8277 (tttp) REVERT: BA 59 ARG cc_start: 0.8440 (mtm110) cc_final: 0.8195 (mtm-85) REVERT: BC 15 ASP cc_start: 0.8110 (m-30) cc_final: 0.7903 (t0) REVERT: BC 103 LYS cc_start: 0.8276 (tttm) cc_final: 0.7874 (tttp) REVERT: BC 104 GLU cc_start: 0.7228 (pt0) cc_final: 0.6686 (pm20) REVERT: BF 70 GLU cc_start: 0.8701 (pm20) cc_final: 0.8215 (pm20) REVERT: BF 103 LYS cc_start: 0.8478 (mtmt) cc_final: 0.8205 (tttm) REVERT: BG 70 GLU cc_start: 0.8685 (pm20) cc_final: 0.7994 (pm20) outliers start: 395 outliers final: 369 residues processed: 2100 average time/residue: 0.8748 time to fit residues: 3135.1783 Evaluate side-chains 2284 residues out of total 9960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 369 poor density : 1915 time to evaluate : 7.969 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 80 ASP Chi-restraints excluded: chain A residue 92 ASP Chi-restraints excluded: chain C residue 92 ASP Chi-restraints excluded: chain D residue 70 GLU Chi-restraints excluded: chain D residue 92 ASP Chi-restraints excluded: chain E residue 88 SER Chi-restraints excluded: chain E residue 92 ASP Chi-restraints excluded: chain F residue 92 ASP Chi-restraints excluded: chain G residue 26 CYS Chi-restraints excluded: chain G residue 88 SER Chi-restraints excluded: chain G residue 92 ASP Chi-restraints excluded: chain H residue 49 SER Chi-restraints excluded: chain H residue 78 SER Chi-restraints excluded: chain H residue 92 ASP Chi-restraints excluded: chain I residue 78 SER Chi-restraints excluded: chain I residue 80 ASP Chi-restraints excluded: chain I residue 92 ASP Chi-restraints excluded: chain J residue 78 SER Chi-restraints excluded: chain J residue 92 ASP Chi-restraints excluded: chain K residue 4 LEU Chi-restraints excluded: chain K residue 78 SER Chi-restraints excluded: chain K residue 87 MET Chi-restraints excluded: chain K residue 92 ASP Chi-restraints excluded: chain L residue 26 CYS Chi-restraints excluded: chain L residue 49 SER Chi-restraints excluded: chain L residue 78 SER Chi-restraints excluded: chain L residue 88 SER Chi-restraints excluded: chain L residue 92 ASP Chi-restraints excluded: chain M residue 4 LEU Chi-restraints excluded: chain M residue 26 CYS Chi-restraints excluded: chain M residue 49 SER Chi-restraints excluded: chain M residue 80 ASP Chi-restraints excluded: chain M residue 92 ASP Chi-restraints excluded: chain N residue 26 CYS Chi-restraints excluded: chain N residue 49 SER Chi-restraints excluded: chain N residue 80 ASP Chi-restraints excluded: chain N residue 85 MET Chi-restraints excluded: chain N residue 92 ASP Chi-restraints excluded: chain O residue 26 CYS Chi-restraints excluded: chain O residue 85 MET Chi-restraints excluded: chain O residue 88 SER Chi-restraints excluded: chain O residue 92 ASP Chi-restraints excluded: chain P residue 4 LEU Chi-restraints excluded: chain P residue 49 SER Chi-restraints excluded: chain P residue 78 SER Chi-restraints excluded: chain P residue 80 ASP Chi-restraints excluded: chain P residue 87 MET Chi-restraints excluded: chain P residue 92 ASP Chi-restraints excluded: chain Q residue 49 SER Chi-restraints excluded: chain Q residue 78 SER Chi-restraints excluded: chain Q residue 85 MET Chi-restraints excluded: chain Q residue 88 SER Chi-restraints excluded: chain Q residue 92 ASP Chi-restraints excluded: chain R residue 59 ARG Chi-restraints excluded: chain R residue 78 SER Chi-restraints excluded: chain R residue 85 MET Chi-restraints excluded: chain R residue 87 MET Chi-restraints excluded: chain R residue 92 ASP Chi-restraints excluded: chain S residue 49 SER Chi-restraints excluded: chain S residue 80 ASP Chi-restraints excluded: chain S residue 92 ASP Chi-restraints excluded: chain T residue 49 SER Chi-restraints excluded: chain T residue 92 ASP Chi-restraints excluded: chain U residue 26 CYS Chi-restraints excluded: chain U residue 49 SER Chi-restraints excluded: chain U residue 78 SER Chi-restraints excluded: chain U residue 92 ASP Chi-restraints excluded: chain V residue 49 SER Chi-restraints excluded: chain V residue 78 SER Chi-restraints excluded: chain V residue 80 ASP Chi-restraints excluded: chain V residue 88 SER Chi-restraints excluded: chain V residue 92 ASP Chi-restraints excluded: chain W residue 49 SER Chi-restraints excluded: chain W residue 92 ASP Chi-restraints excluded: chain X residue 49 SER Chi-restraints excluded: chain X residue 78 SER Chi-restraints excluded: chain X residue 92 ASP Chi-restraints excluded: chain Y residue 26 CYS Chi-restraints excluded: chain Y residue 49 SER Chi-restraints excluded: chain Y residue 85 MET Chi-restraints excluded: chain Y residue 88 SER Chi-restraints excluded: chain Y residue 92 ASP Chi-restraints excluded: chain Z residue 26 CYS Chi-restraints excluded: chain Z residue 92 ASP Chi-restraints excluded: chain 0 residue 26 CYS Chi-restraints excluded: chain 0 residue 92 ASP Chi-restraints excluded: chain 1 residue 4 LEU Chi-restraints excluded: chain 1 residue 26 CYS Chi-restraints excluded: chain 1 residue 59 ARG Chi-restraints excluded: chain 1 residue 78 SER Chi-restraints excluded: chain 1 residue 80 ASP Chi-restraints excluded: chain 1 residue 92 ASP Chi-restraints excluded: chain 2 residue 49 SER Chi-restraints excluded: chain 2 residue 78 SER Chi-restraints excluded: chain 2 residue 80 ASP Chi-restraints excluded: chain 2 residue 92 ASP Chi-restraints excluded: chain 3 residue 49 SER Chi-restraints excluded: chain 3 residue 83 LEU Chi-restraints excluded: chain 3 residue 85 MET Chi-restraints excluded: chain 3 residue 88 SER Chi-restraints excluded: chain 3 residue 92 ASP Chi-restraints excluded: chain 4 residue 78 SER Chi-restraints excluded: chain 4 residue 92 ASP Chi-restraints excluded: chain 4 residue 94 ILE Chi-restraints excluded: chain 5 residue 49 SER Chi-restraints excluded: chain 5 residue 80 ASP Chi-restraints excluded: chain 5 residue 92 ASP Chi-restraints excluded: chain 6 residue 49 SER Chi-restraints excluded: chain 6 residue 78 SER Chi-restraints excluded: chain 6 residue 92 ASP Chi-restraints excluded: chain 7 residue 49 SER Chi-restraints excluded: chain 7 residue 74 LEU Chi-restraints excluded: chain 7 residue 78 SER Chi-restraints excluded: chain 7 residue 80 ASP Chi-restraints excluded: chain 7 residue 88 SER Chi-restraints excluded: chain 7 residue 92 ASP Chi-restraints excluded: chain 8 residue 4 LEU Chi-restraints excluded: chain 8 residue 49 SER Chi-restraints excluded: chain 8 residue 58 LEU Chi-restraints excluded: chain 8 residue 80 ASP Chi-restraints excluded: chain 8 residue 92 ASP Chi-restraints excluded: chain 9 residue 26 CYS Chi-restraints excluded: chain 9 residue 49 SER Chi-restraints excluded: chain 9 residue 58 LEU Chi-restraints excluded: chain 9 residue 80 ASP Chi-restraints excluded: chain 9 residue 92 ASP Chi-restraints excluded: chain a residue 49 SER Chi-restraints excluded: chain a residue 78 SER Chi-restraints excluded: chain a residue 80 ASP Chi-restraints excluded: chain a residue 85 MET Chi-restraints excluded: chain a residue 92 ASP Chi-restraints excluded: chain b residue 49 SER Chi-restraints excluded: chain b residue 78 SER Chi-restraints excluded: chain b residue 80 ASP Chi-restraints excluded: chain b residue 92 ASP Chi-restraints excluded: chain c residue 26 CYS Chi-restraints excluded: chain c residue 80 ASP Chi-restraints excluded: chain c residue 88 SER Chi-restraints excluded: chain c residue 92 ASP Chi-restraints excluded: chain d residue 26 CYS Chi-restraints excluded: chain d residue 49 SER Chi-restraints excluded: chain d residue 78 SER Chi-restraints excluded: chain d residue 80 ASP Chi-restraints excluded: chain d residue 92 ASP Chi-restraints excluded: chain e residue 49 SER Chi-restraints excluded: chain e residue 78 SER Chi-restraints excluded: chain e residue 80 ASP Chi-restraints excluded: chain e residue 88 SER Chi-restraints excluded: chain e residue 92 ASP Chi-restraints excluded: chain f residue 26 CYS Chi-restraints excluded: chain f residue 78 SER Chi-restraints excluded: chain f residue 85 MET Chi-restraints excluded: chain f residue 92 ASP Chi-restraints excluded: chain g residue 92 ASP Chi-restraints excluded: chain g residue 94 ILE Chi-restraints excluded: chain h residue 49 SER Chi-restraints excluded: chain h residue 80 ASP Chi-restraints excluded: chain h residue 92 ASP Chi-restraints excluded: chain i residue 49 SER Chi-restraints excluded: chain i residue 78 SER Chi-restraints excluded: chain i residue 92 ASP Chi-restraints excluded: chain j residue 80 ASP Chi-restraints excluded: chain j residue 85 MET Chi-restraints excluded: chain j residue 92 ASP Chi-restraints excluded: chain k residue 78 SER Chi-restraints excluded: chain k residue 92 ASP Chi-restraints excluded: chain l residue 4 LEU Chi-restraints excluded: chain l residue 49 SER Chi-restraints excluded: chain l residue 81 GLU Chi-restraints excluded: chain m residue 4 LEU Chi-restraints excluded: chain m residue 49 SER Chi-restraints excluded: chain m residue 78 SER Chi-restraints excluded: chain r residue 4 LEU Chi-restraints excluded: chain s residue 4 LEU Chi-restraints excluded: chain s residue 83 LEU Chi-restraints excluded: chain t residue 4 LEU Chi-restraints excluded: chain t residue 83 LEU Chi-restraints excluded: chain u residue 4 LEU Chi-restraints excluded: chain u residue 83 LEU Chi-restraints excluded: chain v residue 4 LEU Chi-restraints excluded: chain v residue 83 LEU Chi-restraints excluded: chain w residue 4 LEU Chi-restraints excluded: chain w residue 83 LEU Chi-restraints excluded: chain x residue 4 LEU Chi-restraints excluded: chain x residue 83 LEU Chi-restraints excluded: chain y residue 4 LEU Chi-restraints excluded: chain z residue 92 ASP Chi-restraints excluded: chain AA residue 70 GLU Chi-restraints excluded: chain AA residue 92 ASP Chi-restraints excluded: chain AB residue 88 SER Chi-restraints excluded: chain AB residue 92 ASP Chi-restraints excluded: chain AC residue 92 ASP Chi-restraints excluded: chain AD residue 26 CYS Chi-restraints excluded: chain AD residue 88 SER Chi-restraints excluded: chain AD residue 92 ASP Chi-restraints excluded: chain AE residue 49 SER Chi-restraints excluded: chain AE residue 78 SER Chi-restraints excluded: chain AE residue 92 ASP Chi-restraints excluded: chain AF residue 78 SER Chi-restraints excluded: chain AF residue 80 ASP Chi-restraints excluded: chain AF residue 92 ASP Chi-restraints excluded: chain AG residue 78 SER Chi-restraints excluded: chain AG residue 92 ASP Chi-restraints excluded: chain AH residue 4 LEU Chi-restraints excluded: chain AH residue 78 SER Chi-restraints excluded: chain AH residue 87 MET Chi-restraints excluded: chain AH residue 92 ASP Chi-restraints excluded: chain AI residue 26 CYS Chi-restraints excluded: chain AI residue 49 SER Chi-restraints excluded: chain AI residue 78 SER Chi-restraints excluded: chain AI residue 88 SER Chi-restraints excluded: chain AI residue 92 ASP Chi-restraints excluded: chain AJ residue 4 LEU Chi-restraints excluded: chain AJ residue 26 CYS Chi-restraints excluded: chain AJ residue 49 SER Chi-restraints excluded: chain AJ residue 80 ASP Chi-restraints excluded: chain AJ residue 92 ASP Chi-restraints excluded: chain AK residue 26 CYS Chi-restraints excluded: chain AK residue 49 SER Chi-restraints excluded: chain AK residue 92 ASP Chi-restraints excluded: chain AL residue 26 CYS Chi-restraints excluded: chain AL residue 85 MET Chi-restraints excluded: chain AL residue 88 SER Chi-restraints excluded: chain AL residue 92 ASP Chi-restraints excluded: chain AM residue 4 LEU Chi-restraints excluded: chain AM residue 49 SER Chi-restraints excluded: chain AM residue 78 SER Chi-restraints excluded: chain AM residue 80 ASP Chi-restraints excluded: chain AM residue 87 MET Chi-restraints excluded: chain AM residue 92 ASP Chi-restraints excluded: chain AN residue 49 SER Chi-restraints excluded: chain AN residue 78 SER Chi-restraints excluded: chain AN residue 85 MET Chi-restraints excluded: chain AN residue 88 SER Chi-restraints excluded: chain AN residue 92 ASP Chi-restraints excluded: chain AO residue 59 ARG Chi-restraints excluded: chain AO residue 78 SER Chi-restraints excluded: chain AO residue 85 MET Chi-restraints excluded: chain AO residue 87 MET Chi-restraints excluded: chain AO residue 92 ASP Chi-restraints excluded: chain AP residue 49 SER Chi-restraints excluded: chain AP residue 80 ASP Chi-restraints excluded: chain AP residue 92 ASP Chi-restraints excluded: chain AQ residue 49 SER Chi-restraints excluded: chain AQ residue 92 ASP Chi-restraints excluded: chain AR residue 26 CYS Chi-restraints excluded: chain AR residue 49 SER Chi-restraints excluded: chain AR residue 78 SER Chi-restraints excluded: chain AR residue 92 ASP Chi-restraints excluded: chain AS residue 49 SER Chi-restraints excluded: chain AS residue 78 SER Chi-restraints excluded: chain AS residue 80 ASP Chi-restraints excluded: chain AS residue 88 SER Chi-restraints excluded: chain AS residue 92 ASP Chi-restraints excluded: chain AT residue 49 SER Chi-restraints excluded: chain AT residue 92 ASP Chi-restraints excluded: chain AU residue 49 SER Chi-restraints excluded: chain AU residue 78 SER Chi-restraints excluded: chain AU residue 92 ASP Chi-restraints excluded: chain AV residue 26 CYS Chi-restraints excluded: chain AV residue 49 SER Chi-restraints excluded: chain AV residue 85 MET Chi-restraints excluded: chain AV residue 88 SER Chi-restraints excluded: chain AV residue 92 ASP Chi-restraints excluded: chain AW residue 26 CYS Chi-restraints excluded: chain AW residue 92 ASP Chi-restraints excluded: chain AX residue 26 CYS Chi-restraints excluded: chain AX residue 85 MET Chi-restraints excluded: chain AX residue 92 ASP Chi-restraints excluded: chain AY residue 4 LEU Chi-restraints excluded: chain AY residue 26 CYS Chi-restraints excluded: chain AY residue 59 ARG Chi-restraints excluded: chain AY residue 78 SER Chi-restraints excluded: chain AY residue 80 ASP Chi-restraints excluded: chain AY residue 92 ASP Chi-restraints excluded: chain AZ residue 49 SER Chi-restraints excluded: chain AZ residue 78 SER Chi-restraints excluded: chain AZ residue 80 ASP Chi-restraints excluded: chain AZ residue 92 ASP Chi-restraints excluded: chain A0 residue 49 SER Chi-restraints excluded: chain A0 residue 83 LEU Chi-restraints excluded: chain A0 residue 85 MET Chi-restraints excluded: chain A0 residue 88 SER Chi-restraints excluded: chain A0 residue 92 ASP Chi-restraints excluded: chain A1 residue 78 SER Chi-restraints excluded: chain A1 residue 92 ASP Chi-restraints excluded: chain A1 residue 94 ILE Chi-restraints excluded: chain A2 residue 92 ASP Chi-restraints excluded: chain A3 residue 49 SER Chi-restraints excluded: chain A3 residue 80 ASP Chi-restraints excluded: chain A3 residue 92 ASP Chi-restraints excluded: chain A4 residue 49 SER Chi-restraints excluded: chain A4 residue 78 SER Chi-restraints excluded: chain A4 residue 92 ASP Chi-restraints excluded: chain A5 residue 49 SER Chi-restraints excluded: chain A5 residue 74 LEU Chi-restraints excluded: chain A5 residue 78 SER Chi-restraints excluded: chain A5 residue 80 ASP Chi-restraints excluded: chain A5 residue 88 SER Chi-restraints excluded: chain A5 residue 92 ASP Chi-restraints excluded: chain A6 residue 4 LEU Chi-restraints excluded: chain A6 residue 49 SER Chi-restraints excluded: chain A6 residue 58 LEU Chi-restraints excluded: chain A6 residue 80 ASP Chi-restraints excluded: chain A6 residue 92 ASP Chi-restraints excluded: chain A7 residue 26 CYS Chi-restraints excluded: chain A7 residue 49 SER Chi-restraints excluded: chain A7 residue 58 LEU Chi-restraints excluded: chain A7 residue 80 ASP Chi-restraints excluded: chain A7 residue 92 ASP Chi-restraints excluded: chain A8 residue 49 SER Chi-restraints excluded: chain A8 residue 78 SER Chi-restraints excluded: chain A8 residue 80 ASP Chi-restraints excluded: chain A8 residue 85 MET Chi-restraints excluded: chain A8 residue 92 ASP Chi-restraints excluded: chain A9 residue 49 SER Chi-restraints excluded: chain A9 residue 78 SER Chi-restraints excluded: chain A9 residue 80 ASP Chi-restraints excluded: chain A9 residue 92 ASP Chi-restraints excluded: chain BA residue 26 CYS Chi-restraints excluded: chain BA residue 80 ASP Chi-restraints excluded: chain BA residue 88 SER Chi-restraints excluded: chain BA residue 92 ASP Chi-restraints excluded: chain BB residue 26 CYS Chi-restraints excluded: chain BB residue 49 SER Chi-restraints excluded: chain BB residue 78 SER Chi-restraints excluded: chain BB residue 80 ASP Chi-restraints excluded: chain BB residue 92 ASP Chi-restraints excluded: chain BC residue 49 SER Chi-restraints excluded: chain BC residue 78 SER Chi-restraints excluded: chain BC residue 80 ASP Chi-restraints excluded: chain BC residue 88 SER Chi-restraints excluded: chain BC residue 92 ASP Chi-restraints excluded: chain BD residue 26 CYS Chi-restraints excluded: chain BD residue 78 SER Chi-restraints excluded: chain BD residue 85 MET Chi-restraints excluded: chain BD residue 92 ASP Chi-restraints excluded: chain BE residue 92 ASP Chi-restraints excluded: chain BF residue 49 SER Chi-restraints excluded: chain BF residue 80 ASP Chi-restraints excluded: chain BF residue 92 ASP Chi-restraints excluded: chain BG residue 49 SER Chi-restraints excluded: chain BG residue 78 SER Chi-restraints excluded: chain BG residue 92 ASP Chi-restraints excluded: chain BH residue 80 ASP Chi-restraints excluded: chain BH residue 85 MET Chi-restraints excluded: chain BH residue 92 ASP Chi-restraints excluded: chain BI residue 78 SER Chi-restraints excluded: chain BI residue 92 ASP Chi-restraints excluded: chain BJ residue 4 LEU Chi-restraints excluded: chain BJ residue 49 SER Chi-restraints excluded: chain BJ residue 81 GLU Chi-restraints excluded: chain BK residue 4 LEU Chi-restraints excluded: chain BK residue 49 SER Chi-restraints excluded: chain BK residue 78 SER Chi-restraints excluded: chain BL residue 49 SER Chi-restraints excluded: chain BP residue 4 LEU Chi-restraints excluded: chain BQ residue 4 LEU Chi-restraints excluded: chain BQ residue 83 LEU Chi-restraints excluded: chain BR residue 4 LEU Chi-restraints excluded: chain BR residue 83 LEU Chi-restraints excluded: chain BS residue 4 LEU Chi-restraints excluded: chain BS residue 83 LEU Chi-restraints excluded: chain BT residue 4 LEU Chi-restraints excluded: chain BT residue 83 LEU Chi-restraints excluded: chain BU residue 4 LEU Chi-restraints excluded: chain BU residue 83 LEU Chi-restraints excluded: chain BV residue 4 LEU Chi-restraints excluded: chain BV residue 83 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1200 random chunks: chunk 583 optimal weight: 50.0000 chunk 756 optimal weight: 9.9990 chunk 1014 optimal weight: 5.9990 chunk 291 optimal weight: 0.7980 chunk 877 optimal weight: 8.9990 chunk 140 optimal weight: 10.0000 chunk 264 optimal weight: 0.7980 chunk 953 optimal weight: 6.9990 chunk 399 optimal weight: 2.9990 chunk 979 optimal weight: 7.9990 chunk 120 optimal weight: 10.0000 overall best weight: 3.5186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 64 GLN BO 64 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4311 r_free = 0.4311 target = 0.187622 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 64)----------------| | r_work = 0.3260 r_free = 0.3260 target = 0.116489 restraints weight = 120511.514| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 52)----------------| | r_work = 0.3325 r_free = 0.3325 target = 0.120502 restraints weight = 76793.679| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.3361 r_free = 0.3361 target = 0.122851 restraints weight = 60490.724| |-----------------------------------------------------------------------------| r_work (final): 0.3382 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8121 moved from start: 0.4134 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.041 98880 Z= 0.273 Angle : 0.559 8.648 133080 Z= 0.284 Chirality : 0.042 0.131 14040 Planarity : 0.006 0.107 17760 Dihedral : 5.124 22.795 13800 Min Nonbonded Distance : 2.188 Molprobity Statistics. All-atom Clashscore : 6.01 Ramachandran Plot: Outliers : 0.00 % Allowed : 13.54 % Favored : 86.46 % Rotamer: Outliers : 4.02 % Allowed : 15.65 % Favored : 80.33 % 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: -1.22 (0.08), residues: 12240 helix: 1.30 (0.11), residues: 2880 sheet: -1.50 (0.09), residues: 3480 loop : -1.41 (0.09), residues: 5880 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.004 0.001 HISBE 66 PHE 0.013 0.002 PHE F 25 TYR 0.009 0.001 TYRBL 9 ARG 0.008 0.000 ARG 1 68 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 41012.32 seconds wall clock time: 710 minutes 42.47 seconds (42642.47 seconds total)