Starting phenix.real_space_refine on Sat Mar 2 12:16:06 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6u2l_20623/03_2024/6u2l_20623.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6u2l_20623/03_2024/6u2l_20623.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.83 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6u2l_20623/03_2024/6u2l_20623.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6u2l_20623/03_2024/6u2l_20623.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6u2l_20623/03_2024/6u2l_20623.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6u2l_20623/03_2024/6u2l_20623.pdb" } resolution = 2.83 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.009 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 896 5.16 5 C 97024 2.51 5 N 26304 2.21 5 O 29532 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ARG 44": "NH1" <-> "NH2" Residue "A TYR 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 118": "NH1" <-> "NH2" Residue "A ARG 136": "NH1" <-> "NH2" Residue "A ARG 257": "NH1" <-> "NH2" Residue "A ARG 444": "NH1" <-> "NH2" Residue "A TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 44": "NH1" <-> "NH2" Residue "B TYR 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 118": "NH1" <-> "NH2" Residue "B ARG 136": "NH1" <-> "NH2" Residue "B ARG 257": "NH1" <-> "NH2" Residue "B ARG 444": "NH1" <-> "NH2" Residue "B TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 44": "NH1" <-> "NH2" Residue "C TYR 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 118": "NH1" <-> "NH2" Residue "C ARG 136": "NH1" <-> "NH2" Residue "C ARG 257": "NH1" <-> "NH2" Residue "C ARG 444": "NH1" <-> "NH2" Residue "C TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 44": "NH1" <-> "NH2" Residue "D TYR 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 118": "NH1" <-> "NH2" Residue "D ARG 136": "NH1" <-> "NH2" Residue "D ARG 257": "NH1" <-> "NH2" Residue "D ARG 444": "NH1" <-> "NH2" Residue "D TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 44": "NH1" <-> "NH2" Residue "E TYR 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 118": "NH1" <-> "NH2" Residue "E ARG 136": "NH1" <-> "NH2" Residue "E ARG 257": "NH1" <-> "NH2" Residue "E ARG 444": "NH1" <-> "NH2" Residue "E TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 44": "NH1" <-> "NH2" Residue "F TYR 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 118": "NH1" <-> "NH2" Residue "F ARG 136": "NH1" <-> "NH2" Residue "F ARG 257": "NH1" <-> "NH2" Residue "F ARG 444": "NH1" <-> "NH2" Residue "F TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 44": "NH1" <-> "NH2" Residue "G TYR 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 118": "NH1" <-> "NH2" Residue "G ARG 136": "NH1" <-> "NH2" Residue "G ARG 257": "NH1" <-> "NH2" Residue "G ARG 444": "NH1" <-> "NH2" Residue "G TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 44": "NH1" <-> "NH2" Residue "H TYR 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 118": "NH1" <-> "NH2" Residue "H ARG 136": "NH1" <-> "NH2" Residue "H ARG 257": "NH1" <-> "NH2" Residue "H ARG 444": "NH1" <-> "NH2" Residue "H TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 44": "NH1" <-> "NH2" Residue "I TYR 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 118": "NH1" <-> "NH2" Residue "I ARG 136": "NH1" <-> "NH2" Residue "I ARG 257": "NH1" <-> "NH2" Residue "I ARG 444": "NH1" <-> "NH2" Residue "I TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 44": "NH1" <-> "NH2" Residue "J TYR 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 118": "NH1" <-> "NH2" Residue "J ARG 136": "NH1" <-> "NH2" Residue "J ARG 257": "NH1" <-> "NH2" Residue "J ARG 444": "NH1" <-> "NH2" Residue "J TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 44": "NH1" <-> "NH2" Residue "K TYR 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 118": "NH1" <-> "NH2" Residue "K ARG 136": "NH1" <-> "NH2" Residue "K ARG 257": "NH1" <-> "NH2" Residue "K ARG 444": "NH1" <-> "NH2" Residue "K TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 44": "NH1" <-> "NH2" Residue "L TYR 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 118": "NH1" <-> "NH2" Residue "L ARG 136": "NH1" <-> "NH2" Residue "L ARG 257": "NH1" <-> "NH2" Residue "L ARG 444": "NH1" <-> "NH2" Residue "L TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 44": "NH1" <-> "NH2" Residue "M TYR 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 118": "NH1" <-> "NH2" Residue "M ARG 136": "NH1" <-> "NH2" Residue "M ARG 257": "NH1" <-> "NH2" Residue "M ARG 444": "NH1" <-> "NH2" Residue "M TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 44": "NH1" <-> "NH2" Residue "N TYR 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 118": "NH1" <-> "NH2" Residue "N ARG 136": "NH1" <-> "NH2" Residue "N ARG 257": "NH1" <-> "NH2" Residue "N ARG 444": "NH1" <-> "NH2" Residue "N TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 44": "NH1" <-> "NH2" Residue "O TYR 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 118": "NH1" <-> "NH2" Residue "O ARG 136": "NH1" <-> "NH2" Residue "O ARG 257": "NH1" <-> "NH2" Residue "O ARG 444": "NH1" <-> "NH2" Residue "O TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 44": "NH1" <-> "NH2" Residue "P TYR 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 118": "NH1" <-> "NH2" Residue "P ARG 136": "NH1" <-> "NH2" Residue "P ARG 257": "NH1" <-> "NH2" Residue "P ARG 444": "NH1" <-> "NH2" Residue "P TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AA ARG 44": "NH1" <-> "NH2" Residue "AA TYR 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AA ARG 118": "NH1" <-> "NH2" Residue "AA ARG 136": "NH1" <-> "NH2" Residue "AA ARG 257": "NH1" <-> "NH2" Residue "AA ARG 444": "NH1" <-> "NH2" Residue "AA TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BB ARG 44": "NH1" <-> "NH2" Residue "BB TYR 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BB ARG 118": "NH1" <-> "NH2" Residue "BB ARG 136": "NH1" <-> "NH2" Residue "BB ARG 257": "NH1" <-> "NH2" Residue "BB ARG 444": "NH1" <-> "NH2" Residue "BB TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CC ARG 44": "NH1" <-> "NH2" Residue "CC TYR 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CC ARG 118": "NH1" <-> "NH2" Residue "CC ARG 136": "NH1" <-> "NH2" Residue "CC ARG 257": "NH1" <-> "NH2" Residue "CC ARG 444": "NH1" <-> "NH2" Residue "CC TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DD ARG 44": "NH1" <-> "NH2" Residue "DD TYR 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DD ARG 118": "NH1" <-> "NH2" Residue "DD ARG 136": "NH1" <-> "NH2" Residue "DD ARG 257": "NH1" <-> "NH2" Residue "DD ARG 444": "NH1" <-> "NH2" Residue "DD TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "EE ARG 44": "NH1" <-> "NH2" Residue "EE TYR 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "EE ARG 118": "NH1" <-> "NH2" Residue "EE ARG 136": "NH1" <-> "NH2" Residue "EE ARG 257": "NH1" <-> "NH2" Residue "EE ARG 444": "NH1" <-> "NH2" Residue "EE TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "FF ARG 44": "NH1" <-> "NH2" Residue "FF TYR 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "FF ARG 118": "NH1" <-> "NH2" Residue "FF ARG 136": "NH1" <-> "NH2" Residue "FF ARG 257": "NH1" <-> "NH2" Residue "FF ARG 444": "NH1" <-> "NH2" Residue "FF TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GG ARG 44": "NH1" <-> "NH2" Residue "GG TYR 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GG ARG 118": "NH1" <-> "NH2" Residue "GG ARG 136": "NH1" <-> "NH2" Residue "GG ARG 257": "NH1" <-> "NH2" Residue "GG ARG 444": "NH1" <-> "NH2" Residue "GG TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "HH ARG 44": "NH1" <-> "NH2" Residue "HH TYR 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "HH ARG 118": "NH1" <-> "NH2" Residue "HH ARG 136": "NH1" <-> "NH2" Residue "HH ARG 257": "NH1" <-> "NH2" Residue "HH ARG 444": "NH1" <-> "NH2" Residue "HH TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "II ARG 44": "NH1" <-> "NH2" Residue "II TYR 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "II ARG 118": "NH1" <-> "NH2" Residue "II ARG 136": "NH1" <-> "NH2" Residue "II ARG 257": "NH1" <-> "NH2" Residue "II ARG 444": "NH1" <-> "NH2" Residue "II TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "JJ ARG 44": "NH1" <-> "NH2" Residue "JJ TYR 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "JJ ARG 118": "NH1" <-> "NH2" Residue "JJ ARG 136": "NH1" <-> "NH2" Residue "JJ ARG 257": "NH1" <-> "NH2" Residue "JJ ARG 444": "NH1" <-> "NH2" Residue "JJ TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "KK ARG 44": "NH1" <-> "NH2" Residue "KK TYR 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "KK ARG 118": "NH1" <-> "NH2" Residue "KK ARG 136": "NH1" <-> "NH2" Residue "KK ARG 257": "NH1" <-> "NH2" Residue "KK ARG 444": "NH1" <-> "NH2" Residue "KK TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LL ARG 44": "NH1" <-> "NH2" Residue "LL TYR 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LL ARG 118": "NH1" <-> "NH2" Residue "LL ARG 136": "NH1" <-> "NH2" Residue "LL ARG 257": "NH1" <-> "NH2" Residue "LL ARG 444": "NH1" <-> "NH2" Residue "LL TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "MM ARG 44": "NH1" <-> "NH2" Residue "MM TYR 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "MM ARG 118": "NH1" <-> "NH2" Residue "MM ARG 136": "NH1" <-> "NH2" Residue "MM ARG 257": "NH1" <-> "NH2" Residue "MM ARG 444": "NH1" <-> "NH2" Residue "MM TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "NN ARG 44": "NH1" <-> "NH2" Residue "NN TYR 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "NN ARG 118": "NH1" <-> "NH2" Residue "NN ARG 136": "NH1" <-> "NH2" Residue "NN ARG 257": "NH1" <-> "NH2" Residue "NN ARG 444": "NH1" <-> "NH2" Residue "NN TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "OO ARG 44": "NH1" <-> "NH2" Residue "OO TYR 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "OO ARG 118": "NH1" <-> "NH2" Residue "OO ARG 136": "NH1" <-> "NH2" Residue "OO ARG 257": "NH1" <-> "NH2" Residue "OO ARG 444": "NH1" <-> "NH2" Residue "OO TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "PP ARG 44": "NH1" <-> "NH2" Residue "PP TYR 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "PP ARG 118": "NH1" <-> "NH2" Residue "PP ARG 136": "NH1" <-> "NH2" Residue "PP ARG 257": "NH1" <-> "NH2" Residue "PP ARG 444": "NH1" <-> "NH2" Residue "PP TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.33s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 153756 Number of models: 1 Model: "" Number of chains: 96 Chain: "A" Number of atoms: 4763 Number of conformers: 1 Conformer: "" Number of residues, atoms: 613, 4763 Classifications: {'peptide': 613} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PCIS': 1, 'PTRANS': 33, 'TRANS': 578} Chain breaks: 1 Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 16 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 16 Chain: "B" Number of atoms: 4763 Number of conformers: 1 Conformer: "" Number of residues, atoms: 613, 4763 Classifications: {'peptide': 613} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PCIS': 1, 'PTRANS': 33, 'TRANS': 578} Chain breaks: 1 Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 16 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 16 Chain: "C" Number of atoms: 4763 Number of conformers: 1 Conformer: "" Number of residues, atoms: 613, 4763 Classifications: {'peptide': 613} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PCIS': 1, 'PTRANS': 33, 'TRANS': 578} Chain breaks: 1 Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 16 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 16 Chain: "D" Number of atoms: 4762 Number of conformers: 1 Conformer: "" Number of residues, atoms: 613, 4762 Classifications: {'peptide': 613} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PCIS': 1, 'PTRANS': 33, 'TRANS': 578} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 21 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 16 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 16 Chain: "E" Number of atoms: 4763 Number of conformers: 1 Conformer: "" Number of residues, atoms: 613, 4763 Classifications: {'peptide': 613} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PCIS': 1, 'PTRANS': 33, 'TRANS': 578} Chain breaks: 1 Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 16 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 16 Chain: "F" Number of atoms: 4763 Number of conformers: 1 Conformer: "" Number of residues, atoms: 613, 4763 Classifications: {'peptide': 613} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PCIS': 1, 'PTRANS': 33, 'TRANS': 578} Chain breaks: 1 Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 16 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 16 Chain: "G" Number of atoms: 4763 Number of conformers: 1 Conformer: "" Number of residues, atoms: 613, 4763 Classifications: {'peptide': 613} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PCIS': 1, 'PTRANS': 33, 'TRANS': 578} Chain breaks: 1 Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 16 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 16 Chain: "H" Number of atoms: 4763 Number of conformers: 1 Conformer: "" Number of residues, atoms: 613, 4763 Classifications: {'peptide': 613} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PCIS': 1, 'PTRANS': 33, 'TRANS': 578} Chain breaks: 1 Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 16 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 16 Chain: "I" Number of atoms: 4763 Number of conformers: 1 Conformer: "" Number of residues, atoms: 613, 4763 Classifications: {'peptide': 613} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PCIS': 1, 'PTRANS': 33, 'TRANS': 578} Chain breaks: 1 Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 16 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 16 Chain: "J" Number of atoms: 4763 Number of conformers: 1 Conformer: "" Number of residues, atoms: 613, 4763 Classifications: {'peptide': 613} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PCIS': 1, 'PTRANS': 33, 'TRANS': 578} Chain breaks: 1 Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 16 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 16 Chain: "K" Number of atoms: 4763 Number of conformers: 1 Conformer: "" Number of residues, atoms: 613, 4763 Classifications: {'peptide': 613} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PCIS': 1, 'PTRANS': 33, 'TRANS': 578} Chain breaks: 1 Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 16 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 16 Chain: "L" Number of atoms: 4762 Number of conformers: 1 Conformer: "" Number of residues, atoms: 613, 4762 Classifications: {'peptide': 613} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PCIS': 1, 'PTRANS': 33, 'TRANS': 578} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 21 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 16 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 16 Chain: "M" Number of atoms: 4763 Number of conformers: 1 Conformer: "" Number of residues, atoms: 613, 4763 Classifications: {'peptide': 613} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PCIS': 1, 'PTRANS': 33, 'TRANS': 578} Chain breaks: 1 Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 16 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 16 Chain: "N" Number of atoms: 4763 Number of conformers: 1 Conformer: "" Number of residues, atoms: 613, 4763 Classifications: {'peptide': 613} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PCIS': 1, 'PTRANS': 33, 'TRANS': 578} Chain breaks: 1 Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 16 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 16 Chain: "O" Number of atoms: 4763 Number of conformers: 1 Conformer: "" Number of residues, atoms: 613, 4763 Classifications: {'peptide': 613} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PCIS': 1, 'PTRANS': 33, 'TRANS': 578} Chain breaks: 1 Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 16 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 16 Chain: "P" Number of atoms: 4763 Number of conformers: 1 Conformer: "" Number of residues, atoms: 613, 4763 Classifications: {'peptide': 613} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PCIS': 1, 'PTRANS': 33, 'TRANS': 578} Chain breaks: 1 Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 16 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 16 Chain: "AA" Number of atoms: 4763 Number of conformers: 1 Conformer: "" Number of residues, atoms: 613, 4763 Classifications: {'peptide': 613} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PCIS': 1, 'PTRANS': 33, 'TRANS': 578} Chain breaks: 1 Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 16 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 16 Chain: "BB" Number of atoms: 4763 Number of conformers: 1 Conformer: "" Number of residues, atoms: 613, 4763 Classifications: {'peptide': 613} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PCIS': 1, 'PTRANS': 33, 'TRANS': 578} Chain breaks: 1 Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 16 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 16 Chain: "CC" Number of atoms: 4763 Number of conformers: 1 Conformer: "" Number of residues, atoms: 613, 4763 Classifications: {'peptide': 613} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PCIS': 1, 'PTRANS': 33, 'TRANS': 578} Chain breaks: 1 Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 16 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 16 Chain: "DD" Number of atoms: 4762 Number of conformers: 1 Conformer: "" Number of residues, atoms: 613, 4762 Classifications: {'peptide': 613} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PCIS': 1, 'PTRANS': 33, 'TRANS': 578} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 21 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 16 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 16 Chain: "EE" Number of atoms: 4763 Number of conformers: 1 Conformer: "" Number of residues, atoms: 613, 4763 Classifications: {'peptide': 613} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PCIS': 1, 'PTRANS': 33, 'TRANS': 578} Chain breaks: 1 Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 16 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 16 Chain: "FF" Number of atoms: 4763 Number of conformers: 1 Conformer: "" Number of residues, atoms: 613, 4763 Classifications: {'peptide': 613} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PCIS': 1, 'PTRANS': 33, 'TRANS': 578} Chain breaks: 1 Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 16 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 16 Chain: "GG" Number of atoms: 4763 Number of conformers: 1 Conformer: "" Number of residues, atoms: 613, 4763 Classifications: {'peptide': 613} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PCIS': 1, 'PTRANS': 33, 'TRANS': 578} Chain breaks: 1 Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 16 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 16 Chain: "HH" Number of atoms: 4763 Number of conformers: 1 Conformer: "" Number of residues, atoms: 613, 4763 Classifications: {'peptide': 613} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PCIS': 1, 'PTRANS': 33, 'TRANS': 578} Chain breaks: 1 Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 16 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 16 Chain: "II" Number of atoms: 4763 Number of conformers: 1 Conformer: "" Number of residues, atoms: 613, 4763 Classifications: {'peptide': 613} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PCIS': 1, 'PTRANS': 33, 'TRANS': 578} Chain breaks: 1 Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 16 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 16 Chain: "JJ" Number of atoms: 4763 Number of conformers: 1 Conformer: "" Number of residues, atoms: 613, 4763 Classifications: {'peptide': 613} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PCIS': 1, 'PTRANS': 33, 'TRANS': 578} Chain breaks: 1 Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 16 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 16 Chain: "KK" Number of atoms: 4763 Number of conformers: 1 Conformer: "" Number of residues, atoms: 613, 4763 Classifications: {'peptide': 613} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PCIS': 1, 'PTRANS': 33, 'TRANS': 578} Chain breaks: 1 Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 16 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 16 Chain: "LL" Number of atoms: 4762 Number of conformers: 1 Conformer: "" Number of residues, atoms: 613, 4762 Classifications: {'peptide': 613} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PCIS': 1, 'PTRANS': 33, 'TRANS': 578} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 21 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 16 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 16 Chain: "MM" Number of atoms: 4763 Number of conformers: 1 Conformer: "" Number of residues, atoms: 613, 4763 Classifications: {'peptide': 613} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PCIS': 1, 'PTRANS': 33, 'TRANS': 578} Chain breaks: 1 Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 16 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 16 Chain: "NN" Number of atoms: 4763 Number of conformers: 1 Conformer: "" Number of residues, atoms: 613, 4763 Classifications: {'peptide': 613} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PCIS': 1, 'PTRANS': 33, 'TRANS': 578} Chain breaks: 1 Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 16 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 16 Chain: "OO" Number of atoms: 4763 Number of conformers: 1 Conformer: "" Number of residues, atoms: 613, 4763 Classifications: {'peptide': 613} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PCIS': 1, 'PTRANS': 33, 'TRANS': 578} Chain breaks: 1 Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 16 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 16 Chain: "PP" Number of atoms: 4763 Number of conformers: 1 Conformer: "" Number of residues, atoms: 613, 4763 Classifications: {'peptide': 613} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PCIS': 1, 'PTRANS': 33, 'TRANS': 578} Chain breaks: 1 Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 16 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 16 Chain: "Q" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "R" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "S" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "T" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "U" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "V" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "W" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "X" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "Y" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "Z" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "a" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "b" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "c" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "d" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "e" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "f" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "g" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "h" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "i" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "j" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "k" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "l" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "m" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "n" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "o" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "p" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "q" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "r" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "s" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "t" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "u" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "v" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "A" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "B" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "C" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "D" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "E" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "F" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "G" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "H" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "I" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "J" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "K" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "L" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "M" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "N" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "O" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "P" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "AA" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "BB" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "CC" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "DD" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "EE" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "FF" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "GG" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "HH" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "II" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "JJ" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "KK" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "LL" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "MM" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "NN" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "OO" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "PP" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Time building chain proxies: 59.50, per 1000 atoms: 0.39 Number of scatterers: 153756 At special positions: 0 Unit cell: (249.1, 249.1, 189.74, 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 896 16.00 O 29532 8.00 N 26304 7.00 C 97024 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=96, symmetry=0 Simple disulfide: pdb=" SG CYS A 368 " - pdb=" SG CYS A 380 " distance=2.02 Simple disulfide: pdb=" SG CYS A 395 " - pdb=" SG CYS A 448 " distance=2.03 Simple disulfide: pdb=" SG CYS A 517 " - pdb=" SG CYS A 555 " distance=2.03 Simple disulfide: pdb=" SG CYS B 368 " - pdb=" SG CYS B 380 " distance=2.02 Simple disulfide: pdb=" SG CYS B 395 " - pdb=" SG CYS B 448 " distance=2.03 Simple disulfide: pdb=" SG CYS B 517 " - pdb=" SG CYS B 555 " distance=2.03 Simple disulfide: pdb=" SG CYS C 368 " - pdb=" SG CYS C 380 " distance=2.02 Simple disulfide: pdb=" SG CYS C 395 " - pdb=" SG CYS C 448 " distance=2.03 Simple disulfide: pdb=" SG CYS C 517 " - pdb=" SG CYS C 555 " distance=2.03 Simple disulfide: pdb=" SG CYS D 368 " - pdb=" SG CYS D 380 " distance=2.02 Simple disulfide: pdb=" SG CYS D 395 " - pdb=" SG CYS D 448 " distance=2.03 Simple disulfide: pdb=" SG CYS D 517 " - pdb=" SG CYS D 555 " distance=2.03 Simple disulfide: pdb=" SG CYS E 368 " - pdb=" SG CYS E 380 " distance=2.02 Simple disulfide: pdb=" SG CYS E 395 " - pdb=" SG CYS E 448 " distance=2.03 Simple disulfide: pdb=" SG CYS E 517 " - pdb=" SG CYS E 555 " distance=2.03 Simple disulfide: pdb=" SG CYS F 368 " - pdb=" SG CYS F 380 " distance=2.02 Simple disulfide: pdb=" SG CYS F 395 " - pdb=" SG CYS F 448 " distance=2.03 Simple disulfide: pdb=" SG CYS F 517 " - pdb=" SG CYS F 555 " distance=2.03 Simple disulfide: pdb=" SG CYS G 368 " - pdb=" SG CYS G 380 " distance=2.02 Simple disulfide: pdb=" SG CYS G 395 " - pdb=" SG CYS G 448 " distance=2.03 Simple disulfide: pdb=" SG CYS G 517 " - pdb=" SG CYS G 555 " distance=2.03 Simple disulfide: pdb=" SG CYS H 368 " - pdb=" SG CYS H 380 " distance=2.02 Simple disulfide: pdb=" SG CYS H 395 " - pdb=" SG CYS H 448 " distance=2.03 Simple disulfide: pdb=" SG CYS H 517 " - pdb=" SG CYS H 555 " distance=2.03 Simple disulfide: pdb=" SG CYS I 368 " - pdb=" SG CYS I 380 " distance=2.02 Simple disulfide: pdb=" SG CYS I 395 " - pdb=" SG CYS I 448 " distance=2.03 Simple disulfide: pdb=" SG CYS I 517 " - pdb=" SG CYS I 555 " distance=2.03 Simple disulfide: pdb=" SG CYS J 368 " - pdb=" SG CYS J 380 " distance=2.02 Simple disulfide: pdb=" SG CYS J 395 " - pdb=" SG CYS J 448 " distance=2.03 Simple disulfide: pdb=" SG CYS J 517 " - pdb=" SG CYS J 555 " distance=2.03 Simple disulfide: pdb=" SG CYS K 368 " - pdb=" SG CYS K 380 " distance=2.02 Simple disulfide: pdb=" SG CYS K 395 " - pdb=" SG CYS K 448 " distance=2.03 Simple disulfide: pdb=" SG CYS K 517 " - pdb=" SG CYS K 555 " distance=2.03 Simple disulfide: pdb=" SG CYS L 368 " - pdb=" SG CYS L 380 " distance=2.02 Simple disulfide: pdb=" SG CYS L 395 " - pdb=" SG CYS L 448 " distance=2.03 Simple disulfide: pdb=" SG CYS L 517 " - pdb=" SG CYS L 555 " distance=2.03 Simple disulfide: pdb=" SG CYS M 368 " - pdb=" SG CYS M 380 " distance=2.02 Simple disulfide: pdb=" SG CYS M 395 " - pdb=" SG CYS M 448 " distance=2.03 Simple disulfide: pdb=" SG CYS M 517 " - pdb=" SG CYS M 555 " distance=2.03 Simple disulfide: pdb=" SG CYS N 368 " - pdb=" SG CYS N 380 " distance=2.02 Simple disulfide: pdb=" SG CYS N 395 " - pdb=" SG CYS N 448 " distance=2.03 Simple disulfide: pdb=" SG CYS N 517 " - pdb=" SG CYS N 555 " distance=2.03 Simple disulfide: pdb=" SG CYS O 368 " - pdb=" SG CYS O 380 " distance=2.02 Simple disulfide: pdb=" SG CYS O 395 " - pdb=" SG CYS O 448 " distance=2.03 Simple disulfide: pdb=" SG CYS O 517 " - pdb=" SG CYS O 555 " distance=2.03 Simple disulfide: pdb=" SG CYS P 368 " - pdb=" SG CYS P 380 " distance=2.02 Simple disulfide: pdb=" SG CYS P 395 " - pdb=" SG CYS P 448 " distance=2.03 Simple disulfide: pdb=" SG CYS P 517 " - pdb=" SG CYS P 555 " distance=2.03 Simple disulfide: pdb=" SG CYSAA 368 " - pdb=" SG CYSAA 380 " distance=2.02 Simple disulfide: pdb=" SG CYSAA 395 " - pdb=" SG CYSAA 448 " distance=2.03 Simple disulfide: pdb=" SG CYSAA 517 " - pdb=" SG CYSAA 555 " distance=2.03 Simple disulfide: pdb=" SG CYSBB 368 " - pdb=" SG CYSBB 380 " distance=2.02 Simple disulfide: pdb=" SG CYSBB 395 " - pdb=" SG CYSBB 448 " distance=2.03 Simple disulfide: pdb=" SG CYSBB 517 " - pdb=" SG CYSBB 555 " distance=2.03 Simple disulfide: pdb=" SG CYSCC 368 " - pdb=" SG CYSCC 380 " distance=2.02 Simple disulfide: pdb=" SG CYSCC 395 " - pdb=" SG CYSCC 448 " distance=2.03 Simple disulfide: pdb=" SG CYSCC 517 " - pdb=" SG CYSCC 555 " distance=2.03 Simple disulfide: pdb=" SG CYSDD 368 " - pdb=" SG CYSDD 380 " distance=2.02 Simple disulfide: pdb=" SG CYSDD 395 " - pdb=" SG CYSDD 448 " distance=2.03 Simple disulfide: pdb=" SG CYSDD 517 " - pdb=" SG CYSDD 555 " distance=2.03 Simple disulfide: pdb=" SG CYSEE 368 " - pdb=" SG CYSEE 380 " distance=2.02 Simple disulfide: pdb=" SG CYSEE 395 " - pdb=" SG CYSEE 448 " distance=2.03 Simple disulfide: pdb=" SG CYSEE 517 " - pdb=" SG CYSEE 555 " distance=2.03 Simple disulfide: pdb=" SG CYSFF 368 " - pdb=" SG CYSFF 380 " distance=2.02 Simple disulfide: pdb=" SG CYSFF 395 " - pdb=" SG CYSFF 448 " distance=2.03 Simple disulfide: pdb=" SG CYSFF 517 " - pdb=" SG CYSFF 555 " distance=2.03 Simple disulfide: pdb=" SG CYSGG 368 " - pdb=" SG CYSGG 380 " distance=2.02 Simple disulfide: pdb=" SG CYSGG 395 " - pdb=" SG CYSGG 448 " distance=2.03 Simple disulfide: pdb=" SG CYSGG 517 " - pdb=" SG CYSGG 555 " distance=2.03 Simple disulfide: pdb=" SG CYSHH 368 " - pdb=" SG CYSHH 380 " distance=2.02 Simple disulfide: pdb=" SG CYSHH 395 " - pdb=" SG CYSHH 448 " distance=2.03 Simple disulfide: pdb=" SG CYSHH 517 " - pdb=" SG CYSHH 555 " distance=2.03 Simple disulfide: pdb=" SG CYSII 368 " - pdb=" SG CYSII 380 " distance=2.02 Simple disulfide: pdb=" SG CYSII 395 " - pdb=" SG CYSII 448 " distance=2.03 Simple disulfide: pdb=" SG CYSII 517 " - pdb=" SG CYSII 555 " distance=2.03 Simple disulfide: pdb=" SG CYSJJ 368 " - pdb=" SG CYSJJ 380 " distance=2.02 Simple disulfide: pdb=" SG CYSJJ 395 " - pdb=" SG CYSJJ 448 " distance=2.03 Simple disulfide: pdb=" SG CYSJJ 517 " - pdb=" SG CYSJJ 555 " distance=2.03 Simple disulfide: pdb=" SG CYSKK 368 " - pdb=" SG CYSKK 380 " distance=2.02 Simple disulfide: pdb=" SG CYSKK 395 " - pdb=" SG CYSKK 448 " distance=2.03 Simple disulfide: pdb=" SG CYSKK 517 " - pdb=" SG CYSKK 555 " distance=2.03 Simple disulfide: pdb=" SG CYSLL 368 " - pdb=" SG CYSLL 380 " distance=2.02 Simple disulfide: pdb=" SG CYSLL 395 " - pdb=" SG CYSLL 448 " distance=2.03 Simple disulfide: pdb=" SG CYSLL 517 " - pdb=" SG CYSLL 555 " distance=2.03 Simple disulfide: pdb=" SG CYSMM 368 " - pdb=" SG CYSMM 380 " distance=2.02 Simple disulfide: pdb=" SG CYSMM 395 " - pdb=" SG CYSMM 448 " distance=2.03 Simple disulfide: pdb=" SG CYSMM 517 " - pdb=" SG CYSMM 555 " distance=2.03 Simple disulfide: pdb=" SG CYSNN 368 " - pdb=" SG CYSNN 380 " distance=2.02 Simple disulfide: pdb=" SG CYSNN 395 " - pdb=" SG CYSNN 448 " distance=2.03 Simple disulfide: pdb=" SG CYSNN 517 " - pdb=" SG CYSNN 555 " distance=2.03 Simple disulfide: pdb=" SG CYSOO 368 " - pdb=" SG CYSOO 380 " distance=2.02 Simple disulfide: pdb=" SG CYSOO 395 " - pdb=" SG CYSOO 448 " distance=2.03 Simple disulfide: pdb=" SG CYSOO 517 " - pdb=" SG CYSOO 555 " distance=2.03 Simple disulfide: pdb=" SG CYSPP 368 " - pdb=" SG CYSPP 380 " distance=2.02 Simple disulfide: pdb=" SG CYSPP 395 " - pdb=" SG CYSPP 448 " distance=2.03 Simple disulfide: pdb=" SG CYSPP 517 " - pdb=" SG CYSPP 555 " distance=2.03 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 Links applied BETA1-4 " NAG Q 1 " - " NAG Q 2 " " NAG R 1 " - " NAG R 2 " " NAG S 1 " - " NAG S 2 " " NAG T 1 " - " NAG T 2 " " NAG U 1 " - " NAG U 2 " " NAG V 1 " - " NAG V 2 " " NAG W 1 " - " NAG W 2 " " NAG X 1 " - " NAG X 2 " " NAG Y 1 " - " NAG Y 2 " " NAG Z 1 " - " NAG Z 2 " " NAG a 1 " - " NAG a 2 " " NAG b 1 " - " NAG b 2 " " NAG c 1 " - " NAG c 2 " " NAG d 1 " - " NAG d 2 " " NAG e 1 " - " NAG e 2 " " NAG f 1 " - " NAG f 2 " " NAG g 1 " - " NAG g 2 " " NAG h 1 " - " NAG h 2 " " NAG i 1 " - " NAG i 2 " " NAG j 1 " - " NAG j 2 " " NAG k 1 " - " NAG k 2 " " NAG l 1 " - " NAG l 2 " " NAG m 1 " - " NAG m 2 " " NAG n 1 " - " NAG n 2 " " NAG o 1 " - " NAG o 2 " " NAG p 1 " - " NAG p 2 " " NAG q 1 " - " NAG q 2 " " NAG r 1 " - " NAG r 2 " " NAG s 1 " - " NAG s 2 " " NAG t 1 " - " NAG t 2 " " NAG u 1 " - " NAG u 2 " " NAG v 1 " - " NAG v 2 " NAG-ASN " NAG A 701 " - " ASN A 168 " " NAG B 701 " - " ASN B 168 " " NAG C 701 " - " ASN C 168 " " NAG D 701 " - " ASN D 168 " " NAG E 701 " - " ASN E 168 " " NAG F 701 " - " ASN F 168 " " NAG G 701 " - " ASN G 168 " " NAG H 701 " - " ASN H 168 " " NAG I 701 " - " ASN I 168 " " NAG J 701 " - " ASN J 168 " " NAG K 701 " - " ASN K 168 " " NAG L 701 " - " ASN L 168 " " NAG M 701 " - " ASN M 168 " " NAG N 701 " - " ASN N 168 " " NAG O 701 " - " ASN O 168 " " NAG P 701 " - " ASN P 168 " " NAG Q 1 " - " ASN A 252 " " NAG R 1 " - " ASN B 252 " " NAG S 1 " - " ASN C 252 " " NAG T 1 " - " ASN D 252 " " NAG U 1 " - " ASN E 252 " " NAG V 1 " - " ASN F 252 " " NAG W 1 " - " ASN G 252 " " NAG X 1 " - " ASN H 252 " " NAG Y 1 " - " ASN I 252 " " NAG Z 1 " - " ASN J 252 " " NAG a 1 " - " ASN K 252 " " NAG b 1 " - " ASN L 252 " " NAG c 1 " - " ASN M 252 " " NAG d 1 " - " ASN N 252 " " NAG e 1 " - " ASN O 252 " " NAG f 1 " - " ASN P 252 " " NAG g 1 " - " ASNAA 252 " " NAG h 1 " - " ASNBB 252 " " NAG i 1 " - " ASNCC 252 " " NAG j 1 " - " ASNDD 252 " " NAG k 1 " - " ASNEE 252 " " NAG l 1 " - " ASNFF 252 " " NAG m 1 " - " ASNGG 252 " " NAG n 1 " - " ASNHH 252 " " NAG o 1 " - " ASNII 252 " " NAG p 1 " - " ASNJJ 252 " " NAG q 1 " - " ASNKK 252 " " NAG r 1 " - " ASNLL 252 " " NAG s 1 " - " ASNMM 252 " " NAG t 1 " - " ASNNN 252 " " NAG u 1 " - " ASNOO 252 " " NAG v 1 " - " ASNPP 252 " " NAGAA 701 " - " ASNAA 168 " " NAGBB 701 " - " ASNBB 168 " " NAGCC 701 " - " ASNCC 168 " " NAGDD 701 " - " ASNDD 168 " " NAGEE 701 " - " ASNEE 168 " " NAGFF 701 " - " ASNFF 168 " " NAGGG 701 " - " ASNGG 168 " " NAGHH 701 " - " ASNHH 168 " " NAGII 701 " - " ASNII 168 " " NAGJJ 701 " - " ASNJJ 168 " " NAGKK 701 " - " ASNKK 168 " " NAGLL 701 " - " ASNLL 168 " " NAGMM 701 " - " ASNMM 168 " " NAGNN 701 " - " ASNNN 168 " " NAGOO 701 " - " ASNOO 168 " " NAGPP 701 " - " ASNPP 168 " Time building additional restraints: 44.19 Conformation dependent library (CDL) restraints added in 20.4 seconds 38976 Ramachandran restraints generated. 19488 Oldfield, 0 Emsley, 19488 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 36544 Finding SS restraints... Secondary structure from input PDB file: 320 helices and 256 sheets defined 20.1% alpha, 40.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 12.37 Creating SS restraints... Processing helix chain 'A' and resid 13 through 22 removed outlier: 3.910A pdb=" N CYS A 17 " --> pdb=" O GLY A 13 " (cutoff:3.500A) Processing helix chain 'A' and resid 95 through 100 Processing helix chain 'A' and resid 113 through 124 removed outlier: 3.507A pdb=" N MET A 119 " --> pdb=" O GLU A 115 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N THR A 121 " --> pdb=" O GLN A 117 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LEU A 122 " --> pdb=" O ARG A 118 " (cutoff:3.500A) Processing helix chain 'A' and resid 151 through 167 removed outlier: 3.595A pdb=" N ARG A 164 " --> pdb=" O ASP A 160 " (cutoff:3.500A) Processing helix chain 'A' and resid 169 through 185 removed outlier: 3.559A pdb=" N VAL A 181 " --> pdb=" O ALA A 177 " (cutoff:3.500A) Processing helix chain 'A' and resid 215 through 233 removed outlier: 3.930A pdb=" N ALA A 221 " --> pdb=" O SER A 217 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N GLY A 224 " --> pdb=" O THR A 220 " (cutoff:3.500A) Processing helix chain 'A' and resid 244 through 253 removed outlier: 3.618A pdb=" N SER A 251 " --> pdb=" O LYS A 247 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ASN A 252 " --> pdb=" O SER A 248 " (cutoff:3.500A) Processing helix chain 'A' and resid 271 through 276 Processing helix chain 'A' and resid 294 through 297 Processing helix chain 'A' and resid 306 through 327 removed outlier: 3.643A pdb=" N LYS A 311 " --> pdb=" O GLY A 307 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LYS A 312 " --> pdb=" O PRO A 308 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ALA A 320 " --> pdb=" O THR A 316 " (cutoff:3.500A) Processing helix chain 'B' and resid 13 through 22 removed outlier: 3.909A pdb=" N CYS B 17 " --> pdb=" O GLY B 13 " (cutoff:3.500A) Processing helix chain 'B' and resid 95 through 100 Processing helix chain 'B' and resid 113 through 124 removed outlier: 3.507A pdb=" N MET B 119 " --> pdb=" O GLU B 115 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N THR B 121 " --> pdb=" O GLN B 117 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LEU B 122 " --> pdb=" O ARG B 118 " (cutoff:3.500A) Processing helix chain 'B' and resid 151 through 167 removed outlier: 3.596A pdb=" N ARG B 164 " --> pdb=" O ASP B 160 " (cutoff:3.500A) Processing helix chain 'B' and resid 169 through 185 removed outlier: 3.559A pdb=" N VAL B 181 " --> pdb=" O ALA B 177 " (cutoff:3.500A) Processing helix chain 'B' and resid 215 through 233 removed outlier: 3.930A pdb=" N ALA B 221 " --> pdb=" O SER B 217 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N GLY B 224 " --> pdb=" O THR B 220 " (cutoff:3.500A) Processing helix chain 'B' and resid 244 through 253 removed outlier: 3.617A pdb=" N SER B 251 " --> pdb=" O LYS B 247 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ASN B 252 " --> pdb=" O SER B 248 " (cutoff:3.500A) Processing helix chain 'B' and resid 271 through 276 Processing helix chain 'B' and resid 294 through 297 Processing helix chain 'B' and resid 306 through 327 removed outlier: 3.643A pdb=" N LYS B 311 " --> pdb=" O GLY B 307 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N LYS B 312 " --> pdb=" O PRO B 308 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ALA B 320 " --> pdb=" O THR B 316 " (cutoff:3.500A) Processing helix chain 'C' and resid 13 through 22 removed outlier: 3.909A pdb=" N CYS C 17 " --> pdb=" O GLY C 13 " (cutoff:3.500A) Processing helix chain 'C' and resid 95 through 100 Processing helix chain 'C' and resid 113 through 124 removed outlier: 3.506A pdb=" N MET C 119 " --> pdb=" O GLU C 115 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N THR C 121 " --> pdb=" O GLN C 117 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LEU C 122 " --> pdb=" O ARG C 118 " (cutoff:3.500A) Processing helix chain 'C' and resid 151 through 167 removed outlier: 3.595A pdb=" N ARG C 164 " --> pdb=" O ASP C 160 " (cutoff:3.500A) Processing helix chain 'C' and resid 169 through 185 removed outlier: 3.559A pdb=" N VAL C 181 " --> pdb=" O ALA C 177 " (cutoff:3.500A) Processing helix chain 'C' and resid 215 through 233 removed outlier: 3.929A pdb=" N ALA C 221 " --> pdb=" O SER C 217 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N GLY C 224 " --> pdb=" O THR C 220 " (cutoff:3.500A) Processing helix chain 'C' and resid 244 through 253 removed outlier: 3.618A pdb=" N SER C 251 " --> pdb=" O LYS C 247 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ASN C 252 " --> pdb=" O SER C 248 " (cutoff:3.500A) Processing helix chain 'C' and resid 271 through 276 Processing helix chain 'C' and resid 294 through 297 Processing helix chain 'C' and resid 306 through 327 removed outlier: 3.642A pdb=" N LYS C 311 " --> pdb=" O GLY C 307 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ALA C 320 " --> pdb=" O THR C 316 " (cutoff:3.500A) Processing helix chain 'D' and resid 13 through 22 removed outlier: 3.908A pdb=" N CYS D 17 " --> pdb=" O GLY D 13 " (cutoff:3.500A) Processing helix chain 'D' and resid 95 through 100 Processing helix chain 'D' and resid 113 through 124 removed outlier: 3.506A pdb=" N MET D 119 " --> pdb=" O GLU D 115 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N THR D 121 " --> pdb=" O GLN D 117 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LEU D 122 " --> pdb=" O ARG D 118 " (cutoff:3.500A) Processing helix chain 'D' and resid 151 through 167 removed outlier: 3.595A pdb=" N ARG D 164 " --> pdb=" O ASP D 160 " (cutoff:3.500A) Processing helix chain 'D' and resid 169 through 185 removed outlier: 3.559A pdb=" N VAL D 181 " --> pdb=" O ALA D 177 " (cutoff:3.500A) Processing helix chain 'D' and resid 215 through 233 removed outlier: 3.930A pdb=" N ALA D 221 " --> pdb=" O SER D 217 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N GLY D 224 " --> pdb=" O THR D 220 " (cutoff:3.500A) Processing helix chain 'D' and resid 244 through 253 removed outlier: 3.619A pdb=" N SER D 251 " --> pdb=" O LYS D 247 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ASN D 252 " --> pdb=" O SER D 248 " (cutoff:3.500A) Processing helix chain 'D' and resid 271 through 276 Processing helix chain 'D' and resid 294 through 297 Processing helix chain 'D' and resid 306 through 327 removed outlier: 3.642A pdb=" N LYS D 311 " --> pdb=" O GLY D 307 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N LYS D 312 " --> pdb=" O PRO D 308 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ALA D 320 " --> pdb=" O THR D 316 " (cutoff:3.500A) Processing helix chain 'E' and resid 13 through 22 removed outlier: 3.909A pdb=" N CYS E 17 " --> pdb=" O GLY E 13 " (cutoff:3.500A) Processing helix chain 'E' and resid 95 through 100 Processing helix chain 'E' and resid 113 through 124 removed outlier: 3.506A pdb=" N MET E 119 " --> pdb=" O GLU E 115 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N THR E 121 " --> pdb=" O GLN E 117 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LEU E 122 " --> pdb=" O ARG E 118 " (cutoff:3.500A) Processing helix chain 'E' and resid 151 through 167 removed outlier: 3.595A pdb=" N ARG E 164 " --> pdb=" O ASP E 160 " (cutoff:3.500A) Processing helix chain 'E' and resid 169 through 185 removed outlier: 3.559A pdb=" N VAL E 181 " --> pdb=" O ALA E 177 " (cutoff:3.500A) Processing helix chain 'E' and resid 215 through 233 removed outlier: 3.931A pdb=" N ALA E 221 " --> pdb=" O SER E 217 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N GLY E 224 " --> pdb=" O THR E 220 " (cutoff:3.500A) Processing helix chain 'E' and resid 244 through 253 removed outlier: 3.618A pdb=" N SER E 251 " --> pdb=" O LYS E 247 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ASN E 252 " --> pdb=" O SER E 248 " (cutoff:3.500A) Processing helix chain 'E' and resid 271 through 276 Processing helix chain 'E' and resid 294 through 297 Processing helix chain 'E' and resid 306 through 327 removed outlier: 3.644A pdb=" N LYS E 311 " --> pdb=" O GLY E 307 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LYS E 312 " --> pdb=" O PRO E 308 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ALA E 320 " --> pdb=" O THR E 316 " (cutoff:3.500A) Processing helix chain 'F' and resid 13 through 22 removed outlier: 3.909A pdb=" N CYS F 17 " --> pdb=" O GLY F 13 " (cutoff:3.500A) Processing helix chain 'F' and resid 95 through 100 Processing helix chain 'F' and resid 113 through 124 removed outlier: 3.506A pdb=" N MET F 119 " --> pdb=" O GLU F 115 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N THR F 121 " --> pdb=" O GLN F 117 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LEU F 122 " --> pdb=" O ARG F 118 " (cutoff:3.500A) Processing helix chain 'F' and resid 151 through 167 removed outlier: 3.595A pdb=" N ARG F 164 " --> pdb=" O ASP F 160 " (cutoff:3.500A) Processing helix chain 'F' and resid 169 through 185 removed outlier: 3.558A pdb=" N VAL F 181 " --> pdb=" O ALA F 177 " (cutoff:3.500A) Processing helix chain 'F' and resid 215 through 233 removed outlier: 3.930A pdb=" N ALA F 221 " --> pdb=" O SER F 217 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N GLY F 224 " --> pdb=" O THR F 220 " (cutoff:3.500A) Processing helix chain 'F' and resid 244 through 253 removed outlier: 3.618A pdb=" N SER F 251 " --> pdb=" O LYS F 247 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ASN F 252 " --> pdb=" O SER F 248 " (cutoff:3.500A) Processing helix chain 'F' and resid 271 through 276 Processing helix chain 'F' and resid 294 through 297 Processing helix chain 'F' and resid 306 through 327 removed outlier: 3.643A pdb=" N LYS F 311 " --> pdb=" O GLY F 307 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LYS F 312 " --> pdb=" O PRO F 308 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ALA F 320 " --> pdb=" O THR F 316 " (cutoff:3.500A) Processing helix chain 'G' and resid 13 through 22 removed outlier: 3.909A pdb=" N CYS G 17 " --> pdb=" O GLY G 13 " (cutoff:3.500A) Processing helix chain 'G' and resid 95 through 100 Processing helix chain 'G' and resid 113 through 124 removed outlier: 3.506A pdb=" N MET G 119 " --> pdb=" O GLU G 115 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N THR G 121 " --> pdb=" O GLN G 117 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LEU G 122 " --> pdb=" O ARG G 118 " (cutoff:3.500A) Processing helix chain 'G' and resid 151 through 167 removed outlier: 3.595A pdb=" N ARG G 164 " --> pdb=" O ASP G 160 " (cutoff:3.500A) Processing helix chain 'G' and resid 169 through 185 removed outlier: 3.559A pdb=" N VAL G 181 " --> pdb=" O ALA G 177 " (cutoff:3.500A) Processing helix chain 'G' and resid 215 through 233 removed outlier: 3.929A pdb=" N ALA G 221 " --> pdb=" O SER G 217 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N GLY G 224 " --> pdb=" O THR G 220 " (cutoff:3.500A) Processing helix chain 'G' and resid 244 through 253 removed outlier: 3.618A pdb=" N SER G 251 " --> pdb=" O LYS G 247 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ASN G 252 " --> pdb=" O SER G 248 " (cutoff:3.500A) Processing helix chain 'G' and resid 271 through 276 Processing helix chain 'G' and resid 294 through 297 Processing helix chain 'G' and resid 306 through 327 removed outlier: 3.643A pdb=" N LYS G 311 " --> pdb=" O GLY G 307 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LYS G 312 " --> pdb=" O PRO G 308 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ALA G 320 " --> pdb=" O THR G 316 " (cutoff:3.500A) Processing helix chain 'H' and resid 13 through 22 removed outlier: 3.909A pdb=" N CYS H 17 " --> pdb=" O GLY H 13 " (cutoff:3.500A) Processing helix chain 'H' and resid 95 through 100 Processing helix chain 'H' and resid 113 through 124 removed outlier: 3.507A pdb=" N MET H 119 " --> pdb=" O GLU H 115 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N THR H 121 " --> pdb=" O GLN H 117 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N LEU H 122 " --> pdb=" O ARG H 118 " (cutoff:3.500A) Processing helix chain 'H' and resid 151 through 167 removed outlier: 3.595A pdb=" N ARG H 164 " --> pdb=" O ASP H 160 " (cutoff:3.500A) Processing helix chain 'H' and resid 169 through 185 removed outlier: 3.560A pdb=" N VAL H 181 " --> pdb=" O ALA H 177 " (cutoff:3.500A) Processing helix chain 'H' and resid 215 through 233 removed outlier: 3.930A pdb=" N ALA H 221 " --> pdb=" O SER H 217 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N GLY H 224 " --> pdb=" O THR H 220 " (cutoff:3.500A) Processing helix chain 'H' and resid 244 through 253 removed outlier: 3.618A pdb=" N SER H 251 " --> pdb=" O LYS H 247 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ASN H 252 " --> pdb=" O SER H 248 " (cutoff:3.500A) Processing helix chain 'H' and resid 271 through 276 Processing helix chain 'H' and resid 294 through 297 Processing helix chain 'H' and resid 306 through 327 removed outlier: 3.643A pdb=" N LYS H 311 " --> pdb=" O GLY H 307 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LYS H 312 " --> pdb=" O PRO H 308 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ALA H 320 " --> pdb=" O THR H 316 " (cutoff:3.500A) Processing helix chain 'I' and resid 13 through 22 removed outlier: 3.909A pdb=" N CYS I 17 " --> pdb=" O GLY I 13 " (cutoff:3.500A) Processing helix chain 'I' and resid 95 through 100 Processing helix chain 'I' and resid 113 through 124 removed outlier: 3.507A pdb=" N MET I 119 " --> pdb=" O GLU I 115 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N THR I 121 " --> pdb=" O GLN I 117 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LEU I 122 " --> pdb=" O ARG I 118 " (cutoff:3.500A) Processing helix chain 'I' and resid 151 through 167 removed outlier: 3.595A pdb=" N ARG I 164 " --> pdb=" O ASP I 160 " (cutoff:3.500A) Processing helix chain 'I' and resid 169 through 185 removed outlier: 3.559A pdb=" N VAL I 181 " --> pdb=" O ALA I 177 " (cutoff:3.500A) Processing helix chain 'I' and resid 215 through 233 removed outlier: 3.930A pdb=" N ALA I 221 " --> pdb=" O SER I 217 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N GLY I 224 " --> pdb=" O THR I 220 " (cutoff:3.500A) Processing helix chain 'I' and resid 244 through 253 removed outlier: 3.618A pdb=" N SER I 251 " --> pdb=" O LYS I 247 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ASN I 252 " --> pdb=" O SER I 248 " (cutoff:3.500A) Processing helix chain 'I' and resid 271 through 276 Processing helix chain 'I' and resid 294 through 297 Processing helix chain 'I' and resid 306 through 327 removed outlier: 3.643A pdb=" N LYS I 311 " --> pdb=" O GLY I 307 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N LYS I 312 " --> pdb=" O PRO I 308 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ALA I 320 " --> pdb=" O THR I 316 " (cutoff:3.500A) Processing helix chain 'J' and resid 13 through 22 removed outlier: 3.909A pdb=" N CYS J 17 " --> pdb=" O GLY J 13 " (cutoff:3.500A) Processing helix chain 'J' and resid 95 through 100 Processing helix chain 'J' and resid 113 through 124 removed outlier: 3.507A pdb=" N MET J 119 " --> pdb=" O GLU J 115 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N THR J 121 " --> pdb=" O GLN J 117 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N LEU J 122 " --> pdb=" O ARG J 118 " (cutoff:3.500A) Processing helix chain 'J' and resid 151 through 167 removed outlier: 3.595A pdb=" N ARG J 164 " --> pdb=" O ASP J 160 " (cutoff:3.500A) Processing helix chain 'J' and resid 169 through 185 removed outlier: 3.560A pdb=" N VAL J 181 " --> pdb=" O ALA J 177 " (cutoff:3.500A) Processing helix chain 'J' and resid 215 through 233 removed outlier: 3.930A pdb=" N ALA J 221 " --> pdb=" O SER J 217 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N GLY J 224 " --> pdb=" O THR J 220 " (cutoff:3.500A) Processing helix chain 'J' and resid 244 through 253 removed outlier: 3.619A pdb=" N SER J 251 " --> pdb=" O LYS J 247 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ASN J 252 " --> pdb=" O SER J 248 " (cutoff:3.500A) Processing helix chain 'J' and resid 271 through 276 Processing helix chain 'J' and resid 294 through 297 Processing helix chain 'J' and resid 306 through 327 removed outlier: 3.644A pdb=" N LYS J 311 " --> pdb=" O GLY J 307 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LYS J 312 " --> pdb=" O PRO J 308 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ALA J 320 " --> pdb=" O THR J 316 " (cutoff:3.500A) Processing helix chain 'K' and resid 13 through 22 removed outlier: 3.909A pdb=" N CYS K 17 " --> pdb=" O GLY K 13 " (cutoff:3.500A) Processing helix chain 'K' and resid 95 through 100 Processing helix chain 'K' and resid 113 through 124 removed outlier: 3.506A pdb=" N MET K 119 " --> pdb=" O GLU K 115 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N THR K 121 " --> pdb=" O GLN K 117 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LEU K 122 " --> pdb=" O ARG K 118 " (cutoff:3.500A) Processing helix chain 'K' and resid 151 through 167 removed outlier: 3.595A pdb=" N ARG K 164 " --> pdb=" O ASP K 160 " (cutoff:3.500A) Processing helix chain 'K' and resid 169 through 185 removed outlier: 3.560A pdb=" N VAL K 181 " --> pdb=" O ALA K 177 " (cutoff:3.500A) Processing helix chain 'K' and resid 215 through 233 removed outlier: 3.930A pdb=" N ALA K 221 " --> pdb=" O SER K 217 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N GLY K 224 " --> pdb=" O THR K 220 " (cutoff:3.500A) Processing helix chain 'K' and resid 244 through 253 removed outlier: 3.618A pdb=" N SER K 251 " --> pdb=" O LYS K 247 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ASN K 252 " --> pdb=" O SER K 248 " (cutoff:3.500A) Processing helix chain 'K' and resid 271 through 276 Processing helix chain 'K' and resid 294 through 297 Processing helix chain 'K' and resid 306 through 327 removed outlier: 3.644A pdb=" N LYS K 311 " --> pdb=" O GLY K 307 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LYS K 312 " --> pdb=" O PRO K 308 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ALA K 320 " --> pdb=" O THR K 316 " (cutoff:3.500A) Processing helix chain 'L' and resid 13 through 22 removed outlier: 3.908A pdb=" N CYS L 17 " --> pdb=" O GLY L 13 " (cutoff:3.500A) Processing helix chain 'L' and resid 95 through 100 Processing helix chain 'L' and resid 113 through 124 removed outlier: 3.506A pdb=" N MET L 119 " --> pdb=" O GLU L 115 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N THR L 121 " --> pdb=" O GLN L 117 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N LEU L 122 " --> pdb=" O ARG L 118 " (cutoff:3.500A) Processing helix chain 'L' and resid 151 through 167 removed outlier: 3.595A pdb=" N ARG L 164 " --> pdb=" O ASP L 160 " (cutoff:3.500A) Processing helix chain 'L' and resid 169 through 185 removed outlier: 3.559A pdb=" N VAL L 181 " --> pdb=" O ALA L 177 " (cutoff:3.500A) Processing helix chain 'L' and resid 215 through 233 removed outlier: 3.930A pdb=" N ALA L 221 " --> pdb=" O SER L 217 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N GLY L 224 " --> pdb=" O THR L 220 " (cutoff:3.500A) Processing helix chain 'L' and resid 244 through 253 removed outlier: 3.619A pdb=" N SER L 251 " --> pdb=" O LYS L 247 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ASN L 252 " --> pdb=" O SER L 248 " (cutoff:3.500A) Processing helix chain 'L' and resid 271 through 276 Processing helix chain 'L' and resid 294 through 297 Processing helix chain 'L' and resid 306 through 327 removed outlier: 3.643A pdb=" N LYS L 311 " --> pdb=" O GLY L 307 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LYS L 312 " --> pdb=" O PRO L 308 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ALA L 320 " --> pdb=" O THR L 316 " (cutoff:3.500A) Processing helix chain 'M' and resid 13 through 22 removed outlier: 3.909A pdb=" N CYS M 17 " --> pdb=" O GLY M 13 " (cutoff:3.500A) Processing helix chain 'M' and resid 95 through 100 Processing helix chain 'M' and resid 113 through 124 removed outlier: 3.506A pdb=" N MET M 119 " --> pdb=" O GLU M 115 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N THR M 121 " --> pdb=" O GLN M 117 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LEU M 122 " --> pdb=" O ARG M 118 " (cutoff:3.500A) Processing helix chain 'M' and resid 151 through 167 removed outlier: 3.595A pdb=" N ARG M 164 " --> pdb=" O ASP M 160 " (cutoff:3.500A) Processing helix chain 'M' and resid 169 through 185 removed outlier: 3.559A pdb=" N VAL M 181 " --> pdb=" O ALA M 177 " (cutoff:3.500A) Processing helix chain 'M' and resid 215 through 233 removed outlier: 3.930A pdb=" N ALA M 221 " --> pdb=" O SER M 217 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N GLY M 224 " --> pdb=" O THR M 220 " (cutoff:3.500A) Processing helix chain 'M' and resid 244 through 253 removed outlier: 3.618A pdb=" N SER M 251 " --> pdb=" O LYS M 247 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ASN M 252 " --> pdb=" O SER M 248 " (cutoff:3.500A) Processing helix chain 'M' and resid 271 through 276 Processing helix chain 'M' and resid 294 through 297 Processing helix chain 'M' and resid 306 through 327 removed outlier: 3.644A pdb=" N LYS M 311 " --> pdb=" O GLY M 307 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N LYS M 312 " --> pdb=" O PRO M 308 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ALA M 320 " --> pdb=" O THR M 316 " (cutoff:3.500A) Processing helix chain 'N' and resid 13 through 22 removed outlier: 3.909A pdb=" N CYS N 17 " --> pdb=" O GLY N 13 " (cutoff:3.500A) Processing helix chain 'N' and resid 95 through 100 Processing helix chain 'N' and resid 113 through 124 removed outlier: 3.506A pdb=" N MET N 119 " --> pdb=" O GLU N 115 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N THR N 121 " --> pdb=" O GLN N 117 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N LEU N 122 " --> pdb=" O ARG N 118 " (cutoff:3.500A) Processing helix chain 'N' and resid 151 through 167 removed outlier: 3.596A pdb=" N ARG N 164 " --> pdb=" O ASP N 160 " (cutoff:3.500A) Processing helix chain 'N' and resid 169 through 185 removed outlier: 3.559A pdb=" N VAL N 181 " --> pdb=" O ALA N 177 " (cutoff:3.500A) Processing helix chain 'N' and resid 215 through 233 removed outlier: 3.931A pdb=" N ALA N 221 " --> pdb=" O SER N 217 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N GLY N 224 " --> pdb=" O THR N 220 " (cutoff:3.500A) Processing helix chain 'N' and resid 244 through 253 removed outlier: 3.618A pdb=" N SER N 251 " --> pdb=" O LYS N 247 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ASN N 252 " --> pdb=" O SER N 248 " (cutoff:3.500A) Processing helix chain 'N' and resid 271 through 276 Processing helix chain 'N' and resid 294 through 297 Processing helix chain 'N' and resid 306 through 327 removed outlier: 3.643A pdb=" N LYS N 311 " --> pdb=" O GLY N 307 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LYS N 312 " --> pdb=" O PRO N 308 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ALA N 320 " --> pdb=" O THR N 316 " (cutoff:3.500A) Processing helix chain 'O' and resid 13 through 22 removed outlier: 3.909A pdb=" N CYS O 17 " --> pdb=" O GLY O 13 " (cutoff:3.500A) Processing helix chain 'O' and resid 95 through 100 Processing helix chain 'O' and resid 113 through 124 removed outlier: 3.507A pdb=" N MET O 119 " --> pdb=" O GLU O 115 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N THR O 121 " --> pdb=" O GLN O 117 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LEU O 122 " --> pdb=" O ARG O 118 " (cutoff:3.500A) Processing helix chain 'O' and resid 151 through 167 removed outlier: 3.595A pdb=" N ARG O 164 " --> pdb=" O ASP O 160 " (cutoff:3.500A) Processing helix chain 'O' and resid 169 through 185 removed outlier: 3.559A pdb=" N VAL O 181 " --> pdb=" O ALA O 177 " (cutoff:3.500A) Processing helix chain 'O' and resid 215 through 233 removed outlier: 3.930A pdb=" N ALA O 221 " --> pdb=" O SER O 217 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N GLY O 224 " --> pdb=" O THR O 220 " (cutoff:3.500A) Processing helix chain 'O' and resid 244 through 253 removed outlier: 3.618A pdb=" N SER O 251 " --> pdb=" O LYS O 247 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ASN O 252 " --> pdb=" O SER O 248 " (cutoff:3.500A) Processing helix chain 'O' and resid 271 through 276 Processing helix chain 'O' and resid 294 through 297 Processing helix chain 'O' and resid 306 through 327 removed outlier: 3.644A pdb=" N LYS O 311 " --> pdb=" O GLY O 307 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N LYS O 312 " --> pdb=" O PRO O 308 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ALA O 320 " --> pdb=" O THR O 316 " (cutoff:3.500A) Processing helix chain 'P' and resid 13 through 22 removed outlier: 3.910A pdb=" N CYS P 17 " --> pdb=" O GLY P 13 " (cutoff:3.500A) Processing helix chain 'P' and resid 95 through 100 Processing helix chain 'P' and resid 113 through 124 removed outlier: 3.507A pdb=" N MET P 119 " --> pdb=" O GLU P 115 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N THR P 121 " --> pdb=" O GLN P 117 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LEU P 122 " --> pdb=" O ARG P 118 " (cutoff:3.500A) Processing helix chain 'P' and resid 151 through 167 removed outlier: 3.594A pdb=" N ARG P 164 " --> pdb=" O ASP P 160 " (cutoff:3.500A) Processing helix chain 'P' and resid 169 through 185 removed outlier: 3.559A pdb=" N VAL P 181 " --> pdb=" O ALA P 177 " (cutoff:3.500A) Processing helix chain 'P' and resid 215 through 233 removed outlier: 3.930A pdb=" N ALA P 221 " --> pdb=" O SER P 217 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N GLY P 224 " --> pdb=" O THR P 220 " (cutoff:3.500A) Processing helix chain 'P' and resid 244 through 253 removed outlier: 3.618A pdb=" N SER P 251 " --> pdb=" O LYS P 247 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ASN P 252 " --> pdb=" O SER P 248 " (cutoff:3.500A) Processing helix chain 'P' and resid 271 through 276 Processing helix chain 'P' and resid 294 through 297 Processing helix chain 'P' and resid 306 through 327 removed outlier: 3.644A pdb=" N LYS P 311 " --> pdb=" O GLY P 307 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N LYS P 312 " --> pdb=" O PRO P 308 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ALA P 320 " --> pdb=" O THR P 316 " (cutoff:3.500A) Processing helix chain 'AA' and resid 13 through 22 removed outlier: 3.909A pdb=" N CYSAA 17 " --> pdb=" O GLYAA 13 " (cutoff:3.500A) Processing helix chain 'AA' and resid 95 through 100 Processing helix chain 'AA' and resid 113 through 124 removed outlier: 3.507A pdb=" N METAA 119 " --> pdb=" O GLUAA 115 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N THRAA 121 " --> pdb=" O GLNAA 117 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LEUAA 122 " --> pdb=" O ARGAA 118 " (cutoff:3.500A) Processing helix chain 'AA' and resid 151 through 167 removed outlier: 3.595A pdb=" N ARGAA 164 " --> pdb=" O ASPAA 160 " (cutoff:3.500A) Processing helix chain 'AA' and resid 169 through 185 removed outlier: 3.559A pdb=" N VALAA 181 " --> pdb=" O ALAAA 177 " (cutoff:3.500A) Processing helix chain 'AA' and resid 215 through 233 removed outlier: 3.929A pdb=" N ALAAA 221 " --> pdb=" O SERAA 217 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N GLYAA 224 " --> pdb=" O THRAA 220 " (cutoff:3.500A) Processing helix chain 'AA' and resid 244 through 253 removed outlier: 3.618A pdb=" N SERAA 251 " --> pdb=" O LYSAA 247 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ASNAA 252 " --> pdb=" O SERAA 248 " (cutoff:3.500A) Processing helix chain 'AA' and resid 271 through 276 Processing helix chain 'AA' and resid 294 through 297 Processing helix chain 'AA' and resid 306 through 327 removed outlier: 3.643A pdb=" N LYSAA 311 " --> pdb=" O GLYAA 307 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N LYSAA 312 " --> pdb=" O PROAA 308 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ALAAA 320 " --> pdb=" O THRAA 316 " (cutoff:3.500A) Processing helix chain 'BB' and resid 13 through 22 removed outlier: 3.908A pdb=" N CYSBB 17 " --> pdb=" O GLYBB 13 " (cutoff:3.500A) Processing helix chain 'BB' and resid 95 through 100 Processing helix chain 'BB' and resid 113 through 124 removed outlier: 3.507A pdb=" N METBB 119 " --> pdb=" O GLUBB 115 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N THRBB 121 " --> pdb=" O GLNBB 117 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LEUBB 122 " --> pdb=" O ARGBB 118 " (cutoff:3.500A) Processing helix chain 'BB' and resid 151 through 167 removed outlier: 3.595A pdb=" N ARGBB 164 " --> pdb=" O ASPBB 160 " (cutoff:3.500A) Processing helix chain 'BB' and resid 169 through 185 removed outlier: 3.559A pdb=" N VALBB 181 " --> pdb=" O ALABB 177 " (cutoff:3.500A) Processing helix chain 'BB' and resid 215 through 233 removed outlier: 3.931A pdb=" N ALABB 221 " --> pdb=" O SERBB 217 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N GLYBB 224 " --> pdb=" O THRBB 220 " (cutoff:3.500A) Processing helix chain 'BB' and resid 244 through 253 removed outlier: 3.619A pdb=" N SERBB 251 " --> pdb=" O LYSBB 247 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ASNBB 252 " --> pdb=" O SERBB 248 " (cutoff:3.500A) Processing helix chain 'BB' and resid 271 through 276 Processing helix chain 'BB' and resid 294 through 297 Processing helix chain 'BB' and resid 306 through 327 removed outlier: 3.644A pdb=" N LYSBB 311 " --> pdb=" O GLYBB 307 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N LYSBB 312 " --> pdb=" O PROBB 308 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ALABB 320 " --> pdb=" O THRBB 316 " (cutoff:3.500A) Processing helix chain 'CC' and resid 13 through 22 removed outlier: 3.910A pdb=" N CYSCC 17 " --> pdb=" O GLYCC 13 " (cutoff:3.500A) Processing helix chain 'CC' and resid 95 through 100 Processing helix chain 'CC' and resid 113 through 124 removed outlier: 3.506A pdb=" N METCC 119 " --> pdb=" O GLUCC 115 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N THRCC 121 " --> pdb=" O GLNCC 117 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N LEUCC 122 " --> pdb=" O ARGCC 118 " (cutoff:3.500A) Processing helix chain 'CC' and resid 151 through 167 removed outlier: 3.595A pdb=" N ARGCC 164 " --> pdb=" O ASPCC 160 " (cutoff:3.500A) Processing helix chain 'CC' and resid 169 through 185 removed outlier: 3.559A pdb=" N VALCC 181 " --> pdb=" O ALACC 177 " (cutoff:3.500A) Processing helix chain 'CC' and resid 215 through 233 removed outlier: 3.930A pdb=" N ALACC 221 " --> pdb=" O SERCC 217 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N GLYCC 224 " --> pdb=" O THRCC 220 " (cutoff:3.500A) Processing helix chain 'CC' and resid 244 through 253 removed outlier: 3.619A pdb=" N SERCC 251 " --> pdb=" O LYSCC 247 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ASNCC 252 " --> pdb=" O SERCC 248 " (cutoff:3.500A) Processing helix chain 'CC' and resid 271 through 276 Processing helix chain 'CC' and resid 294 through 297 Processing helix chain 'CC' and resid 306 through 327 removed outlier: 3.643A pdb=" N LYSCC 311 " --> pdb=" O GLYCC 307 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LYSCC 312 " --> pdb=" O PROCC 308 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ALACC 320 " --> pdb=" O THRCC 316 " (cutoff:3.500A) Processing helix chain 'DD' and resid 13 through 22 removed outlier: 3.909A pdb=" N CYSDD 17 " --> pdb=" O GLYDD 13 " (cutoff:3.500A) Processing helix chain 'DD' and resid 95 through 100 Processing helix chain 'DD' and resid 113 through 124 removed outlier: 3.506A pdb=" N METDD 119 " --> pdb=" O GLUDD 115 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N THRDD 121 " --> pdb=" O GLNDD 117 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LEUDD 122 " --> pdb=" O ARGDD 118 " (cutoff:3.500A) Processing helix chain 'DD' and resid 151 through 167 removed outlier: 3.596A pdb=" N ARGDD 164 " --> pdb=" O ASPDD 160 " (cutoff:3.500A) Processing helix chain 'DD' and resid 169 through 185 removed outlier: 3.559A pdb=" N VALDD 181 " --> pdb=" O ALADD 177 " (cutoff:3.500A) Processing helix chain 'DD' and resid 215 through 233 removed outlier: 3.930A pdb=" N ALADD 221 " --> pdb=" O SERDD 217 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N GLYDD 224 " --> pdb=" O THRDD 220 " (cutoff:3.500A) Processing helix chain 'DD' and resid 244 through 253 removed outlier: 3.619A pdb=" N SERDD 251 " --> pdb=" O LYSDD 247 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ASNDD 252 " --> pdb=" O SERDD 248 " (cutoff:3.500A) Processing helix chain 'DD' and resid 271 through 276 Processing helix chain 'DD' and resid 294 through 297 Processing helix chain 'DD' and resid 306 through 327 removed outlier: 3.644A pdb=" N LYSDD 311 " --> pdb=" O GLYDD 307 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LYSDD 312 " --> pdb=" O PRODD 308 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ALADD 320 " --> pdb=" O THRDD 316 " (cutoff:3.500A) Processing helix chain 'EE' and resid 13 through 22 removed outlier: 3.908A pdb=" N CYSEE 17 " --> pdb=" O GLYEE 13 " (cutoff:3.500A) Processing helix chain 'EE' and resid 95 through 100 Processing helix chain 'EE' and resid 113 through 124 removed outlier: 3.506A pdb=" N METEE 119 " --> pdb=" O GLUEE 115 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N THREE 121 " --> pdb=" O GLNEE 117 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LEUEE 122 " --> pdb=" O ARGEE 118 " (cutoff:3.500A) Processing helix chain 'EE' and resid 151 through 167 removed outlier: 3.595A pdb=" N ARGEE 164 " --> pdb=" O ASPEE 160 " (cutoff:3.500A) Processing helix chain 'EE' and resid 169 through 185 removed outlier: 3.559A pdb=" N VALEE 181 " --> pdb=" O ALAEE 177 " (cutoff:3.500A) Processing helix chain 'EE' and resid 215 through 233 removed outlier: 3.931A pdb=" N ALAEE 221 " --> pdb=" O SEREE 217 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N GLYEE 224 " --> pdb=" O THREE 220 " (cutoff:3.500A) Processing helix chain 'EE' and resid 244 through 253 removed outlier: 3.618A pdb=" N SEREE 251 " --> pdb=" O LYSEE 247 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ASNEE 252 " --> pdb=" O SEREE 248 " (cutoff:3.500A) Processing helix chain 'EE' and resid 271 through 276 Processing helix chain 'EE' and resid 294 through 297 Processing helix chain 'EE' and resid 306 through 327 removed outlier: 3.643A pdb=" N LYSEE 311 " --> pdb=" O GLYEE 307 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LYSEE 312 " --> pdb=" O PROEE 308 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ALAEE 320 " --> pdb=" O THREE 316 " (cutoff:3.500A) Processing helix chain 'FF' and resid 13 through 22 removed outlier: 3.909A pdb=" N CYSFF 17 " --> pdb=" O GLYFF 13 " (cutoff:3.500A) Processing helix chain 'FF' and resid 95 through 100 Processing helix chain 'FF' and resid 113 through 124 removed outlier: 3.507A pdb=" N METFF 119 " --> pdb=" O GLUFF 115 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N THRFF 121 " --> pdb=" O GLNFF 117 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N LEUFF 122 " --> pdb=" O ARGFF 118 " (cutoff:3.500A) Processing helix chain 'FF' and resid 151 through 167 removed outlier: 3.595A pdb=" N ARGFF 164 " --> pdb=" O ASPFF 160 " (cutoff:3.500A) Processing helix chain 'FF' and resid 169 through 185 removed outlier: 3.559A pdb=" N VALFF 181 " --> pdb=" O ALAFF 177 " (cutoff:3.500A) Processing helix chain 'FF' and resid 215 through 233 removed outlier: 3.930A pdb=" N ALAFF 221 " --> pdb=" O SERFF 217 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N GLYFF 224 " --> pdb=" O THRFF 220 " (cutoff:3.500A) Processing helix chain 'FF' and resid 244 through 253 removed outlier: 3.619A pdb=" N SERFF 251 " --> pdb=" O LYSFF 247 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ASNFF 252 " --> pdb=" O SERFF 248 " (cutoff:3.500A) Processing helix chain 'FF' and resid 271 through 276 Processing helix chain 'FF' and resid 294 through 297 Processing helix chain 'FF' and resid 306 through 327 removed outlier: 3.643A pdb=" N LYSFF 311 " --> pdb=" O GLYFF 307 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LYSFF 312 " --> pdb=" O PROFF 308 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ALAFF 320 " --> pdb=" O THRFF 316 " (cutoff:3.500A) Processing helix chain 'GG' and resid 13 through 22 removed outlier: 3.909A pdb=" N CYSGG 17 " --> pdb=" O GLYGG 13 " (cutoff:3.500A) Processing helix chain 'GG' and resid 95 through 100 Processing helix chain 'GG' and resid 113 through 124 removed outlier: 3.507A pdb=" N METGG 119 " --> pdb=" O GLUGG 115 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N THRGG 121 " --> pdb=" O GLNGG 117 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LEUGG 122 " --> pdb=" O ARGGG 118 " (cutoff:3.500A) Processing helix chain 'GG' and resid 151 through 167 removed outlier: 3.595A pdb=" N ARGGG 164 " --> pdb=" O ASPGG 160 " (cutoff:3.500A) Processing helix chain 'GG' and resid 169 through 185 removed outlier: 3.559A pdb=" N VALGG 181 " --> pdb=" O ALAGG 177 " (cutoff:3.500A) Processing helix chain 'GG' and resid 215 through 233 removed outlier: 3.930A pdb=" N ALAGG 221 " --> pdb=" O SERGG 217 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N GLYGG 224 " --> pdb=" O THRGG 220 " (cutoff:3.500A) Processing helix chain 'GG' and resid 244 through 253 removed outlier: 3.618A pdb=" N SERGG 251 " --> pdb=" O LYSGG 247 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ASNGG 252 " --> pdb=" O SERGG 248 " (cutoff:3.500A) Processing helix chain 'GG' and resid 271 through 276 Processing helix chain 'GG' and resid 294 through 297 Processing helix chain 'GG' and resid 306 through 327 removed outlier: 3.644A pdb=" N LYSGG 311 " --> pdb=" O GLYGG 307 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LYSGG 312 " --> pdb=" O PROGG 308 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ALAGG 320 " --> pdb=" O THRGG 316 " (cutoff:3.500A) Processing helix chain 'HH' and resid 13 through 22 removed outlier: 3.908A pdb=" N CYSHH 17 " --> pdb=" O GLYHH 13 " (cutoff:3.500A) Processing helix chain 'HH' and resid 95 through 100 Processing helix chain 'HH' and resid 113 through 124 removed outlier: 3.506A pdb=" N METHH 119 " --> pdb=" O GLUHH 115 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N THRHH 121 " --> pdb=" O GLNHH 117 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LEUHH 122 " --> pdb=" O ARGHH 118 " (cutoff:3.500A) Processing helix chain 'HH' and resid 151 through 167 removed outlier: 3.595A pdb=" N ARGHH 164 " --> pdb=" O ASPHH 160 " (cutoff:3.500A) Processing helix chain 'HH' and resid 169 through 185 removed outlier: 3.559A pdb=" N VALHH 181 " --> pdb=" O ALAHH 177 " (cutoff:3.500A) Processing helix chain 'HH' and resid 215 through 233 removed outlier: 3.931A pdb=" N ALAHH 221 " --> pdb=" O SERHH 217 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N GLYHH 224 " --> pdb=" O THRHH 220 " (cutoff:3.500A) Processing helix chain 'HH' and resid 244 through 253 removed outlier: 3.618A pdb=" N SERHH 251 " --> pdb=" O LYSHH 247 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ASNHH 252 " --> pdb=" O SERHH 248 " (cutoff:3.500A) Processing helix chain 'HH' and resid 271 through 276 Processing helix chain 'HH' and resid 294 through 297 Processing helix chain 'HH' and resid 306 through 327 removed outlier: 3.644A pdb=" N LYSHH 311 " --> pdb=" O GLYHH 307 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LYSHH 312 " --> pdb=" O PROHH 308 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ALAHH 320 " --> pdb=" O THRHH 316 " (cutoff:3.500A) Processing helix chain 'II' and resid 13 through 22 removed outlier: 3.909A pdb=" N CYSII 17 " --> pdb=" O GLYII 13 " (cutoff:3.500A) Processing helix chain 'II' and resid 95 through 100 Processing helix chain 'II' and resid 113 through 124 removed outlier: 3.506A pdb=" N METII 119 " --> pdb=" O GLUII 115 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N THRII 121 " --> pdb=" O GLNII 117 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LEUII 122 " --> pdb=" O ARGII 118 " (cutoff:3.500A) Processing helix chain 'II' and resid 151 through 167 removed outlier: 3.595A pdb=" N ARGII 164 " --> pdb=" O ASPII 160 " (cutoff:3.500A) Processing helix chain 'II' and resid 169 through 185 removed outlier: 3.559A pdb=" N VALII 181 " --> pdb=" O ALAII 177 " (cutoff:3.500A) Processing helix chain 'II' and resid 215 through 233 removed outlier: 3.930A pdb=" N ALAII 221 " --> pdb=" O SERII 217 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N GLYII 224 " --> pdb=" O THRII 220 " (cutoff:3.500A) Processing helix chain 'II' and resid 244 through 253 removed outlier: 3.618A pdb=" N SERII 251 " --> pdb=" O LYSII 247 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ASNII 252 " --> pdb=" O SERII 248 " (cutoff:3.500A) Processing helix chain 'II' and resid 271 through 276 Processing helix chain 'II' and resid 294 through 297 Processing helix chain 'II' and resid 306 through 327 removed outlier: 3.643A pdb=" N LYSII 311 " --> pdb=" O GLYII 307 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LYSII 312 " --> pdb=" O PROII 308 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ALAII 320 " --> pdb=" O THRII 316 " (cutoff:3.500A) Processing helix chain 'JJ' and resid 13 through 22 removed outlier: 3.909A pdb=" N CYSJJ 17 " --> pdb=" O GLYJJ 13 " (cutoff:3.500A) Processing helix chain 'JJ' and resid 95 through 100 Processing helix chain 'JJ' and resid 113 through 124 removed outlier: 3.506A pdb=" N METJJ 119 " --> pdb=" O GLUJJ 115 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N THRJJ 121 " --> pdb=" O GLNJJ 117 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LEUJJ 122 " --> pdb=" O ARGJJ 118 " (cutoff:3.500A) Processing helix chain 'JJ' and resid 151 through 167 removed outlier: 3.595A pdb=" N ARGJJ 164 " --> pdb=" O ASPJJ 160 " (cutoff:3.500A) Processing helix chain 'JJ' and resid 169 through 185 removed outlier: 3.559A pdb=" N VALJJ 181 " --> pdb=" O ALAJJ 177 " (cutoff:3.500A) Processing helix chain 'JJ' and resid 215 through 233 removed outlier: 3.931A pdb=" N ALAJJ 221 " --> pdb=" O SERJJ 217 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N GLYJJ 224 " --> pdb=" O THRJJ 220 " (cutoff:3.500A) Processing helix chain 'JJ' and resid 244 through 253 removed outlier: 3.619A pdb=" N SERJJ 251 " --> pdb=" O LYSJJ 247 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ASNJJ 252 " --> pdb=" O SERJJ 248 " (cutoff:3.500A) Processing helix chain 'JJ' and resid 271 through 276 Processing helix chain 'JJ' and resid 294 through 297 Processing helix chain 'JJ' and resid 306 through 327 removed outlier: 3.643A pdb=" N LYSJJ 311 " --> pdb=" O GLYJJ 307 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LYSJJ 312 " --> pdb=" O PROJJ 308 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ALAJJ 320 " --> pdb=" O THRJJ 316 " (cutoff:3.500A) Processing helix chain 'KK' and resid 13 through 22 removed outlier: 3.909A pdb=" N CYSKK 17 " --> pdb=" O GLYKK 13 " (cutoff:3.500A) Processing helix chain 'KK' and resid 95 through 100 Processing helix chain 'KK' and resid 113 through 124 removed outlier: 3.507A pdb=" N METKK 119 " --> pdb=" O GLUKK 115 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N THRKK 121 " --> pdb=" O GLNKK 117 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LEUKK 122 " --> pdb=" O ARGKK 118 " (cutoff:3.500A) Processing helix chain 'KK' and resid 151 through 167 removed outlier: 3.595A pdb=" N ARGKK 164 " --> pdb=" O ASPKK 160 " (cutoff:3.500A) Processing helix chain 'KK' and resid 169 through 185 removed outlier: 3.560A pdb=" N VALKK 181 " --> pdb=" O ALAKK 177 " (cutoff:3.500A) Processing helix chain 'KK' and resid 215 through 233 removed outlier: 3.931A pdb=" N ALAKK 221 " --> pdb=" O SERKK 217 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N GLYKK 224 " --> pdb=" O THRKK 220 " (cutoff:3.500A) Processing helix chain 'KK' and resid 244 through 253 removed outlier: 3.618A pdb=" N SERKK 251 " --> pdb=" O LYSKK 247 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ASNKK 252 " --> pdb=" O SERKK 248 " (cutoff:3.500A) Processing helix chain 'KK' and resid 271 through 276 Processing helix chain 'KK' and resid 294 through 297 Processing helix chain 'KK' and resid 306 through 327 removed outlier: 3.642A pdb=" N LYSKK 311 " --> pdb=" O GLYKK 307 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LYSKK 312 " --> pdb=" O PROKK 308 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ALAKK 320 " --> pdb=" O THRKK 316 " (cutoff:3.500A) Processing helix chain 'LL' and resid 13 through 22 removed outlier: 3.910A pdb=" N CYSLL 17 " --> pdb=" O GLYLL 13 " (cutoff:3.500A) Processing helix chain 'LL' and resid 95 through 100 Processing helix chain 'LL' and resid 113 through 124 removed outlier: 3.506A pdb=" N METLL 119 " --> pdb=" O GLULL 115 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N THRLL 121 " --> pdb=" O GLNLL 117 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LEULL 122 " --> pdb=" O ARGLL 118 " (cutoff:3.500A) Processing helix chain 'LL' and resid 151 through 167 removed outlier: 3.595A pdb=" N ARGLL 164 " --> pdb=" O ASPLL 160 " (cutoff:3.500A) Processing helix chain 'LL' and resid 169 through 185 removed outlier: 3.559A pdb=" N VALLL 181 " --> pdb=" O ALALL 177 " (cutoff:3.500A) Processing helix chain 'LL' and resid 215 through 233 removed outlier: 3.930A pdb=" N ALALL 221 " --> pdb=" O SERLL 217 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N GLYLL 224 " --> pdb=" O THRLL 220 " (cutoff:3.500A) Processing helix chain 'LL' and resid 244 through 253 removed outlier: 3.619A pdb=" N SERLL 251 " --> pdb=" O LYSLL 247 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ASNLL 252 " --> pdb=" O SERLL 248 " (cutoff:3.500A) Processing helix chain 'LL' and resid 271 through 276 Processing helix chain 'LL' and resid 294 through 297 Processing helix chain 'LL' and resid 306 through 327 removed outlier: 3.643A pdb=" N LYSLL 311 " --> pdb=" O GLYLL 307 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LYSLL 312 " --> pdb=" O PROLL 308 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ALALL 320 " --> pdb=" O THRLL 316 " (cutoff:3.500A) Processing helix chain 'MM' and resid 13 through 22 removed outlier: 3.909A pdb=" N CYSMM 17 " --> pdb=" O GLYMM 13 " (cutoff:3.500A) Processing helix chain 'MM' and resid 95 through 100 Processing helix chain 'MM' and resid 113 through 124 removed outlier: 3.506A pdb=" N METMM 119 " --> pdb=" O GLUMM 115 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N THRMM 121 " --> pdb=" O GLNMM 117 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LEUMM 122 " --> pdb=" O ARGMM 118 " (cutoff:3.500A) Processing helix chain 'MM' and resid 151 through 167 removed outlier: 3.595A pdb=" N ARGMM 164 " --> pdb=" O ASPMM 160 " (cutoff:3.500A) Processing helix chain 'MM' and resid 169 through 185 removed outlier: 3.559A pdb=" N VALMM 181 " --> pdb=" O ALAMM 177 " (cutoff:3.500A) Processing helix chain 'MM' and resid 215 through 233 removed outlier: 3.930A pdb=" N ALAMM 221 " --> pdb=" O SERMM 217 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N GLYMM 224 " --> pdb=" O THRMM 220 " (cutoff:3.500A) Processing helix chain 'MM' and resid 244 through 253 removed outlier: 3.618A pdb=" N SERMM 251 " --> pdb=" O LYSMM 247 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ASNMM 252 " --> pdb=" O SERMM 248 " (cutoff:3.500A) Processing helix chain 'MM' and resid 271 through 276 Processing helix chain 'MM' and resid 294 through 297 Processing helix chain 'MM' and resid 306 through 327 removed outlier: 3.643A pdb=" N LYSMM 311 " --> pdb=" O GLYMM 307 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LYSMM 312 " --> pdb=" O PROMM 308 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ALAMM 320 " --> pdb=" O THRMM 316 " (cutoff:3.500A) Processing helix chain 'NN' and resid 13 through 22 removed outlier: 3.910A pdb=" N CYSNN 17 " --> pdb=" O GLYNN 13 " (cutoff:3.500A) Processing helix chain 'NN' and resid 95 through 100 Processing helix chain 'NN' and resid 113 through 124 removed outlier: 3.506A pdb=" N METNN 119 " --> pdb=" O GLUNN 115 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N THRNN 121 " --> pdb=" O GLNNN 117 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LEUNN 122 " --> pdb=" O ARGNN 118 " (cutoff:3.500A) Processing helix chain 'NN' and resid 151 through 167 removed outlier: 3.595A pdb=" N ARGNN 164 " --> pdb=" O ASPNN 160 " (cutoff:3.500A) Processing helix chain 'NN' and resid 169 through 185 removed outlier: 3.559A pdb=" N VALNN 181 " --> pdb=" O ALANN 177 " (cutoff:3.500A) Processing helix chain 'NN' and resid 215 through 233 removed outlier: 3.930A pdb=" N ALANN 221 " --> pdb=" O SERNN 217 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N GLYNN 224 " --> pdb=" O THRNN 220 " (cutoff:3.500A) Processing helix chain 'NN' and resid 244 through 253 removed outlier: 3.619A pdb=" N SERNN 251 " --> pdb=" O LYSNN 247 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ASNNN 252 " --> pdb=" O SERNN 248 " (cutoff:3.500A) Processing helix chain 'NN' and resid 271 through 276 Processing helix chain 'NN' and resid 294 through 297 Processing helix chain 'NN' and resid 306 through 327 removed outlier: 3.643A pdb=" N LYSNN 311 " --> pdb=" O GLYNN 307 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LYSNN 312 " --> pdb=" O PRONN 308 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ALANN 320 " --> pdb=" O THRNN 316 " (cutoff:3.500A) Processing helix chain 'OO' and resid 13 through 22 removed outlier: 3.909A pdb=" N CYSOO 17 " --> pdb=" O GLYOO 13 " (cutoff:3.500A) Processing helix chain 'OO' and resid 95 through 100 Processing helix chain 'OO' and resid 113 through 124 removed outlier: 3.507A pdb=" N METOO 119 " --> pdb=" O GLUOO 115 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N THROO 121 " --> pdb=" O GLNOO 117 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LEUOO 122 " --> pdb=" O ARGOO 118 " (cutoff:3.500A) Processing helix chain 'OO' and resid 151 through 167 removed outlier: 3.596A pdb=" N ARGOO 164 " --> pdb=" O ASPOO 160 " (cutoff:3.500A) Processing helix chain 'OO' and resid 169 through 185 removed outlier: 3.560A pdb=" N VALOO 181 " --> pdb=" O ALAOO 177 " (cutoff:3.500A) Processing helix chain 'OO' and resid 215 through 233 removed outlier: 3.929A pdb=" N ALAOO 221 " --> pdb=" O SEROO 217 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N GLYOO 224 " --> pdb=" O THROO 220 " (cutoff:3.500A) Processing helix chain 'OO' and resid 244 through 253 removed outlier: 3.618A pdb=" N SEROO 251 " --> pdb=" O LYSOO 247 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ASNOO 252 " --> pdb=" O SEROO 248 " (cutoff:3.500A) Processing helix chain 'OO' and resid 271 through 276 Processing helix chain 'OO' and resid 294 through 297 Processing helix chain 'OO' and resid 306 through 327 removed outlier: 3.644A pdb=" N LYSOO 311 " --> pdb=" O GLYOO 307 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LYSOO 312 " --> pdb=" O PROOO 308 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ALAOO 320 " --> pdb=" O THROO 316 " (cutoff:3.500A) Processing helix chain 'PP' and resid 13 through 22 removed outlier: 3.908A pdb=" N CYSPP 17 " --> pdb=" O GLYPP 13 " (cutoff:3.500A) Processing helix chain 'PP' and resid 95 through 100 Processing helix chain 'PP' and resid 113 through 124 removed outlier: 3.506A pdb=" N METPP 119 " --> pdb=" O GLUPP 115 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N THRPP 121 " --> pdb=" O GLNPP 117 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N LEUPP 122 " --> pdb=" O ARGPP 118 " (cutoff:3.500A) Processing helix chain 'PP' and resid 151 through 167 removed outlier: 3.596A pdb=" N ARGPP 164 " --> pdb=" O ASPPP 160 " (cutoff:3.500A) Processing helix chain 'PP' and resid 169 through 185 removed outlier: 3.558A pdb=" N VALPP 181 " --> pdb=" O ALAPP 177 " (cutoff:3.500A) Processing helix chain 'PP' and resid 215 through 233 removed outlier: 3.930A pdb=" N ALAPP 221 " --> pdb=" O SERPP 217 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N GLYPP 224 " --> pdb=" O THRPP 220 " (cutoff:3.500A) Processing helix chain 'PP' and resid 244 through 253 removed outlier: 3.618A pdb=" N SERPP 251 " --> pdb=" O LYSPP 247 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ASNPP 252 " --> pdb=" O SERPP 248 " (cutoff:3.500A) Processing helix chain 'PP' and resid 271 through 276 Processing helix chain 'PP' and resid 294 through 297 Processing helix chain 'PP' and resid 306 through 327 removed outlier: 3.643A pdb=" N LYSPP 311 " --> pdb=" O GLYPP 307 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LYSPP 312 " --> pdb=" O PROPP 308 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ALAPP 320 " --> pdb=" O THRPP 316 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 32 through 35 removed outlier: 4.129A pdb=" N GLY A 33 " --> pdb=" O MET A 42 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'B' and resid 83 through 84 removed outlier: 6.687A pdb=" N ALA B 194 " --> pdb=" O VAL B 139 " (cutoff:3.500A) removed outlier: 4.626A pdb=" N THR B 141 " --> pdb=" O VAL B 192 " (cutoff:3.500A) removed outlier: 6.695A pdb=" N VAL B 192 " --> pdb=" O THR B 141 " (cutoff:3.500A) removed outlier: 4.730A pdb=" N LYS B 143 " --> pdb=" O THR B 190 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N THR B 190 " --> pdb=" O LYS B 143 " (cutoff:3.500A) removed outlier: 5.407A pdb=" N THR B 189 " --> pdb=" O LEU B 291 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEU B 291 " --> pdb=" O THR B 189 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ASP B 287 " --> pdb=" O ASP B 193 " (cutoff:3.500A) removed outlier: 6.530A pdb=" N GLY B 195 " --> pdb=" O ALA B 285 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N ALA B 285 " --> pdb=" O GLY B 195 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 284 through 292 removed outlier: 4.965A pdb=" N ALA B 285 " --> pdb=" O GLY B 195 " (cutoff:3.500A) removed outlier: 6.530A pdb=" N GLY B 195 " --> pdb=" O ALA B 285 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ASP B 287 " --> pdb=" O ASP B 193 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEU B 291 " --> pdb=" O THR B 189 " (cutoff:3.500A) removed outlier: 5.407A pdb=" N THR B 189 " --> pdb=" O LEU B 291 " (cutoff:3.500A) removed outlier: 6.103A pdb=" N PHE C 68 " --> pdb=" O ILE C 144 " (cutoff:3.500A) removed outlier: 5.189A pdb=" N ILE C 144 " --> pdb=" O PHE C 68 " (cutoff:3.500A) removed outlier: 7.135A pdb=" N ILE C 70 " --> pdb=" O VAL C 142 " (cutoff:3.500A) removed outlier: 5.649A pdb=" N VAL C 142 " --> pdb=" O ILE C 70 " (cutoff:3.500A) removed outlier: 6.228A pdb=" N GLN C 72 " --> pdb=" O TYR C 140 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N TYR C 140 " --> pdb=" O GLN C 72 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N GLU C 78 " --> pdb=" O GLN C 134 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N GLN C 134 " --> pdb=" O GLU C 78 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'C' and resid 83 through 84 removed outlier: 6.686A pdb=" N ALA C 194 " --> pdb=" O VAL C 139 " (cutoff:3.500A) removed outlier: 4.627A pdb=" N THR C 141 " --> pdb=" O VAL C 192 " (cutoff:3.500A) removed outlier: 6.696A pdb=" N VAL C 192 " --> pdb=" O THR C 141 " (cutoff:3.500A) removed outlier: 4.730A pdb=" N LYS C 143 " --> pdb=" O THR C 190 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N THR C 190 " --> pdb=" O LYS C 143 " (cutoff:3.500A) removed outlier: 5.407A pdb=" N THR C 189 " --> pdb=" O LEU C 291 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEU C 291 " --> pdb=" O THR C 189 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ASP C 287 " --> pdb=" O ASP C 193 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N GLY C 195 " --> pdb=" O ALA C 285 " (cutoff:3.500A) removed outlier: 4.966A pdb=" N ALA C 285 " --> pdb=" O GLY C 195 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'C' and resid 284 through 292 removed outlier: 4.966A pdb=" N ALA C 285 " --> pdb=" O GLY C 195 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N GLY C 195 " --> pdb=" O ALA C 285 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ASP C 287 " --> pdb=" O ASP C 193 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEU C 291 " --> pdb=" O THR C 189 " (cutoff:3.500A) removed outlier: 5.407A pdb=" N THR C 189 " --> pdb=" O LEU C 291 " (cutoff:3.500A) removed outlier: 6.103A pdb=" N PHE D 68 " --> pdb=" O ILE D 144 " (cutoff:3.500A) removed outlier: 5.189A pdb=" N ILE D 144 " --> pdb=" O PHE D 68 " (cutoff:3.500A) removed outlier: 7.135A pdb=" N ILE D 70 " --> pdb=" O VAL D 142 " (cutoff:3.500A) removed outlier: 5.650A pdb=" N VAL D 142 " --> pdb=" O ILE D 70 " (cutoff:3.500A) removed outlier: 6.229A pdb=" N GLN D 72 " --> pdb=" O TYR D 140 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N TYR D 140 " --> pdb=" O GLN D 72 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N GLU D 78 " --> pdb=" O GLN D 134 " (cutoff:3.500A) removed outlier: 6.025A pdb=" N GLN D 134 " --> pdb=" O GLU D 78 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'D' and resid 83 through 84 removed outlier: 6.685A pdb=" N ALA D 194 " --> pdb=" O VAL D 139 " (cutoff:3.500A) removed outlier: 4.627A pdb=" N THR D 141 " --> pdb=" O VAL D 192 " (cutoff:3.500A) removed outlier: 6.695A pdb=" N VAL D 192 " --> pdb=" O THR D 141 " (cutoff:3.500A) removed outlier: 4.730A pdb=" N LYS D 143 " --> pdb=" O THR D 190 " (cutoff:3.500A) removed outlier: 8.284A pdb=" N THR D 190 " --> pdb=" O LYS D 143 " (cutoff:3.500A) removed outlier: 5.407A pdb=" N THR D 189 " --> pdb=" O LEU D 291 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEU D 291 " --> pdb=" O THR D 189 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ASP D 287 " --> pdb=" O ASP D 193 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N GLY D 195 " --> pdb=" O ALA D 285 " (cutoff:3.500A) removed outlier: 4.964A pdb=" N ALA D 285 " --> pdb=" O GLY D 195 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'D' and resid 284 through 292 removed outlier: 4.964A pdb=" N ALA D 285 " --> pdb=" O GLY D 195 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N GLY D 195 " --> pdb=" O ALA D 285 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ASP D 287 " --> pdb=" O ASP D 193 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEU D 291 " --> pdb=" O THR D 189 " (cutoff:3.500A) removed outlier: 5.407A pdb=" N THR D 189 " --> pdb=" O LEU D 291 " (cutoff:3.500A) removed outlier: 6.103A pdb=" N PHE E 68 " --> pdb=" O ILE E 144 " (cutoff:3.500A) removed outlier: 5.189A pdb=" N ILE E 144 " --> pdb=" O PHE E 68 " (cutoff:3.500A) removed outlier: 7.136A pdb=" N ILE E 70 " --> pdb=" O VAL E 142 " (cutoff:3.500A) removed outlier: 5.650A pdb=" N VAL E 142 " --> pdb=" O ILE E 70 " (cutoff:3.500A) removed outlier: 6.228A pdb=" N GLN E 72 " --> pdb=" O TYR E 140 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N TYR E 140 " --> pdb=" O GLN E 72 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N GLU E 78 " --> pdb=" O GLN E 134 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N GLN E 134 " --> pdb=" O GLU E 78 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'E' and resid 83 through 84 removed outlier: 6.686A pdb=" N ALA E 194 " --> pdb=" O VAL E 139 " (cutoff:3.500A) removed outlier: 4.627A pdb=" N THR E 141 " --> pdb=" O VAL E 192 " (cutoff:3.500A) removed outlier: 6.695A pdb=" N VAL E 192 " --> pdb=" O THR E 141 " (cutoff:3.500A) removed outlier: 4.729A pdb=" N LYS E 143 " --> pdb=" O THR E 190 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N THR E 190 " --> pdb=" O LYS E 143 " (cutoff:3.500A) removed outlier: 5.408A pdb=" N THR E 189 " --> pdb=" O LEU E 291 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEU E 291 " --> pdb=" O THR E 189 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ASP E 287 " --> pdb=" O ASP E 193 " (cutoff:3.500A) removed outlier: 6.530A pdb=" N GLY E 195 " --> pdb=" O ALA E 285 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N ALA E 285 " --> pdb=" O GLY E 195 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'E' and resid 284 through 292 removed outlier: 4.965A pdb=" N ALA E 285 " --> pdb=" O GLY E 195 " (cutoff:3.500A) removed outlier: 6.530A pdb=" N GLY E 195 " --> pdb=" O ALA E 285 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ASP E 287 " --> pdb=" O ASP E 193 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEU E 291 " --> pdb=" O THR E 189 " (cutoff:3.500A) removed outlier: 5.408A pdb=" N THR E 189 " --> pdb=" O LEU E 291 " (cutoff:3.500A) removed outlier: 6.103A pdb=" N PHE F 68 " --> pdb=" O ILE F 144 " (cutoff:3.500A) removed outlier: 5.189A pdb=" N ILE F 144 " --> pdb=" O PHE F 68 " (cutoff:3.500A) removed outlier: 7.135A pdb=" N ILE F 70 " --> pdb=" O VAL F 142 " (cutoff:3.500A) removed outlier: 5.650A pdb=" N VAL F 142 " --> pdb=" O ILE F 70 " (cutoff:3.500A) removed outlier: 6.229A pdb=" N GLN F 72 " --> pdb=" O TYR F 140 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N TYR F 140 " --> pdb=" O GLN F 72 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N GLU F 78 " --> pdb=" O GLN F 134 " (cutoff:3.500A) removed outlier: 6.027A pdb=" N GLN F 134 " --> pdb=" O GLU F 78 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'F' and resid 83 through 84 removed outlier: 6.686A pdb=" N ALA F 194 " --> pdb=" O VAL F 139 " (cutoff:3.500A) removed outlier: 4.627A pdb=" N THR F 141 " --> pdb=" O VAL F 192 " (cutoff:3.500A) removed outlier: 6.696A pdb=" N VAL F 192 " --> pdb=" O THR F 141 " (cutoff:3.500A) removed outlier: 4.730A pdb=" N LYS F 143 " --> pdb=" O THR F 190 " (cutoff:3.500A) removed outlier: 8.284A pdb=" N THR F 190 " --> pdb=" O LYS F 143 " (cutoff:3.500A) removed outlier: 5.408A pdb=" N THR F 189 " --> pdb=" O LEU F 291 " (cutoff:3.500A) removed outlier: 6.552A pdb=" N LEU F 291 " --> pdb=" O THR F 189 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ASP F 287 " --> pdb=" O ASP F 193 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N GLY F 195 " --> pdb=" O ALA F 285 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N ALA F 285 " --> pdb=" O GLY F 195 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'F' and resid 284 through 292 removed outlier: 4.965A pdb=" N ALA F 285 " --> pdb=" O GLY F 195 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N GLY F 195 " --> pdb=" O ALA F 285 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ASP F 287 " --> pdb=" O ASP F 193 " (cutoff:3.500A) removed outlier: 6.552A pdb=" N LEU F 291 " --> pdb=" O THR F 189 " (cutoff:3.500A) removed outlier: 5.408A pdb=" N THR F 189 " --> pdb=" O LEU F 291 " (cutoff:3.500A) removed outlier: 6.103A pdb=" N PHE G 68 " --> pdb=" O ILE G 144 " (cutoff:3.500A) removed outlier: 5.188A pdb=" N ILE G 144 " --> pdb=" O PHE G 68 " (cutoff:3.500A) removed outlier: 7.136A pdb=" N ILE G 70 " --> pdb=" O VAL G 142 " (cutoff:3.500A) removed outlier: 5.649A pdb=" N VAL G 142 " --> pdb=" O ILE G 70 " (cutoff:3.500A) removed outlier: 6.228A pdb=" N GLN G 72 " --> pdb=" O TYR G 140 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N TYR G 140 " --> pdb=" O GLN G 72 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N GLU G 78 " --> pdb=" O GLN G 134 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N GLN G 134 " --> pdb=" O GLU G 78 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'G' and resid 83 through 84 removed outlier: 6.686A pdb=" N ALA G 194 " --> pdb=" O VAL G 139 " (cutoff:3.500A) removed outlier: 4.627A pdb=" N THR G 141 " --> pdb=" O VAL G 192 " (cutoff:3.500A) removed outlier: 6.695A pdb=" N VAL G 192 " --> pdb=" O THR G 141 " (cutoff:3.500A) removed outlier: 4.730A pdb=" N LYS G 143 " --> pdb=" O THR G 190 " (cutoff:3.500A) removed outlier: 8.284A pdb=" N THR G 190 " --> pdb=" O LYS G 143 " (cutoff:3.500A) removed outlier: 5.408A pdb=" N THR G 189 " --> pdb=" O LEU G 291 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEU G 291 " --> pdb=" O THR G 189 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ASP G 287 " --> pdb=" O ASP G 193 " (cutoff:3.500A) removed outlier: 6.530A pdb=" N GLY G 195 " --> pdb=" O ALA G 285 " (cutoff:3.500A) removed outlier: 4.966A pdb=" N ALA G 285 " --> pdb=" O GLY G 195 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'G' and resid 284 through 292 removed outlier: 4.966A pdb=" N ALA G 285 " --> pdb=" O GLY G 195 " (cutoff:3.500A) removed outlier: 6.530A pdb=" N GLY G 195 " --> pdb=" O ALA G 285 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ASP G 287 " --> pdb=" O ASP G 193 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEU G 291 " --> pdb=" O THR G 189 " (cutoff:3.500A) removed outlier: 5.408A pdb=" N THR G 189 " --> pdb=" O LEU G 291 " (cutoff:3.500A) removed outlier: 6.103A pdb=" N PHE H 68 " --> pdb=" O ILE H 144 " (cutoff:3.500A) removed outlier: 5.189A pdb=" N ILE H 144 " --> pdb=" O PHE H 68 " (cutoff:3.500A) removed outlier: 7.135A pdb=" N ILE H 70 " --> pdb=" O VAL H 142 " (cutoff:3.500A) removed outlier: 5.650A pdb=" N VAL H 142 " --> pdb=" O ILE H 70 " (cutoff:3.500A) removed outlier: 6.228A pdb=" N GLN H 72 " --> pdb=" O TYR H 140 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N TYR H 140 " --> pdb=" O GLN H 72 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N GLU H 78 " --> pdb=" O GLN H 134 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N GLN H 134 " --> pdb=" O GLU H 78 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'H' and resid 83 through 84 removed outlier: 6.686A pdb=" N ALA H 194 " --> pdb=" O VAL H 139 " (cutoff:3.500A) removed outlier: 4.626A pdb=" N THR H 141 " --> pdb=" O VAL H 192 " (cutoff:3.500A) removed outlier: 6.695A pdb=" N VAL H 192 " --> pdb=" O THR H 141 " (cutoff:3.500A) removed outlier: 4.730A pdb=" N LYS H 143 " --> pdb=" O THR H 190 " (cutoff:3.500A) removed outlier: 8.284A pdb=" N THR H 190 " --> pdb=" O LYS H 143 " (cutoff:3.500A) removed outlier: 5.408A pdb=" N THR H 189 " --> pdb=" O LEU H 291 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEU H 291 " --> pdb=" O THR H 189 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ASP H 287 " --> pdb=" O ASP H 193 " (cutoff:3.500A) removed outlier: 6.530A pdb=" N GLY H 195 " --> pdb=" O ALA H 285 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N ALA H 285 " --> pdb=" O GLY H 195 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'H' and resid 284 through 292 removed outlier: 4.965A pdb=" N ALA H 285 " --> pdb=" O GLY H 195 " (cutoff:3.500A) removed outlier: 6.530A pdb=" N GLY H 195 " --> pdb=" O ALA H 285 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ASP H 287 " --> pdb=" O ASP H 193 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEU H 291 " --> pdb=" O THR H 189 " (cutoff:3.500A) removed outlier: 5.408A pdb=" N THR H 189 " --> pdb=" O LEU H 291 " (cutoff:3.500A) removed outlier: 6.103A pdb=" N PHE I 68 " --> pdb=" O ILE I 144 " (cutoff:3.500A) removed outlier: 5.189A pdb=" N ILE I 144 " --> pdb=" O PHE I 68 " (cutoff:3.500A) removed outlier: 7.135A pdb=" N ILE I 70 " --> pdb=" O VAL I 142 " (cutoff:3.500A) removed outlier: 5.650A pdb=" N VAL I 142 " --> pdb=" O ILE I 70 " (cutoff:3.500A) removed outlier: 6.229A pdb=" N GLN I 72 " --> pdb=" O TYR I 140 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N TYR I 140 " --> pdb=" O GLN I 72 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N GLU I 78 " --> pdb=" O GLN I 134 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N GLN I 134 " --> pdb=" O GLU I 78 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'I' and resid 83 through 84 removed outlier: 6.686A pdb=" N ALA I 194 " --> pdb=" O VAL I 139 " (cutoff:3.500A) removed outlier: 4.628A pdb=" N THR I 141 " --> pdb=" O VAL I 192 " (cutoff:3.500A) removed outlier: 6.696A pdb=" N VAL I 192 " --> pdb=" O THR I 141 " (cutoff:3.500A) removed outlier: 4.730A pdb=" N LYS I 143 " --> pdb=" O THR I 190 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N THR I 190 " --> pdb=" O LYS I 143 " (cutoff:3.500A) removed outlier: 5.408A pdb=" N THR I 189 " --> pdb=" O LEU I 291 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEU I 291 " --> pdb=" O THR I 189 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ASP I 287 " --> pdb=" O ASP I 193 " (cutoff:3.500A) removed outlier: 6.530A pdb=" N GLY I 195 " --> pdb=" O ALA I 285 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N ALA I 285 " --> pdb=" O GLY I 195 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'I' and resid 284 through 292 removed outlier: 4.965A pdb=" N ALA I 285 " --> pdb=" O GLY I 195 " (cutoff:3.500A) removed outlier: 6.530A pdb=" N GLY I 195 " --> pdb=" O ALA I 285 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ASP I 287 " --> pdb=" O ASP I 193 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEU I 291 " --> pdb=" O THR I 189 " (cutoff:3.500A) removed outlier: 5.408A pdb=" N THR I 189 " --> pdb=" O LEU I 291 " (cutoff:3.500A) removed outlier: 6.103A pdb=" N PHE J 68 " --> pdb=" O ILE J 144 " (cutoff:3.500A) removed outlier: 5.189A pdb=" N ILE J 144 " --> pdb=" O PHE J 68 " (cutoff:3.500A) removed outlier: 7.136A pdb=" N ILE J 70 " --> pdb=" O VAL J 142 " (cutoff:3.500A) removed outlier: 5.650A pdb=" N VAL J 142 " --> pdb=" O ILE J 70 " (cutoff:3.500A) removed outlier: 6.228A pdb=" N GLN J 72 " --> pdb=" O TYR J 140 " (cutoff:3.500A) removed outlier: 4.612A pdb=" N TYR J 140 " --> pdb=" O GLN J 72 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N GLU J 78 " --> pdb=" O GLN J 134 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N GLN J 134 " --> pdb=" O GLU J 78 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'J' and resid 83 through 84 removed outlier: 6.687A pdb=" N ALA J 194 " --> pdb=" O VAL J 139 " (cutoff:3.500A) removed outlier: 4.627A pdb=" N THR J 141 " --> pdb=" O VAL J 192 " (cutoff:3.500A) removed outlier: 6.696A pdb=" N VAL J 192 " --> pdb=" O THR J 141 " (cutoff:3.500A) removed outlier: 4.729A pdb=" N LYS J 143 " --> pdb=" O THR J 190 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N THR J 190 " --> pdb=" O LYS J 143 " (cutoff:3.500A) removed outlier: 5.407A pdb=" N THR J 189 " --> pdb=" O LEU J 291 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEU J 291 " --> pdb=" O THR J 189 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ASP J 287 " --> pdb=" O ASP J 193 " (cutoff:3.500A) removed outlier: 6.530A pdb=" N GLY J 195 " --> pdb=" O ALA J 285 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N ALA J 285 " --> pdb=" O GLY J 195 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'J' and resid 284 through 292 removed outlier: 4.965A pdb=" N ALA J 285 " --> pdb=" O GLY J 195 " (cutoff:3.500A) removed outlier: 6.530A pdb=" N GLY J 195 " --> pdb=" O ALA J 285 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ASP J 287 " --> pdb=" O ASP J 193 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEU J 291 " --> pdb=" O THR J 189 " (cutoff:3.500A) removed outlier: 5.407A pdb=" N THR J 189 " --> pdb=" O LEU J 291 " (cutoff:3.500A) removed outlier: 6.102A pdb=" N PHE K 68 " --> pdb=" O ILE K 144 " (cutoff:3.500A) removed outlier: 5.189A pdb=" N ILE K 144 " --> pdb=" O PHE K 68 " (cutoff:3.500A) removed outlier: 7.136A pdb=" N ILE K 70 " --> pdb=" O VAL K 142 " (cutoff:3.500A) removed outlier: 5.649A pdb=" N VAL K 142 " --> pdb=" O ILE K 70 " (cutoff:3.500A) removed outlier: 6.228A pdb=" N GLN K 72 " --> pdb=" O TYR K 140 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N TYR K 140 " --> pdb=" O GLN K 72 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N GLU K 78 " --> pdb=" O GLN K 134 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N GLN K 134 " --> pdb=" O GLU K 78 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'K' and resid 83 through 84 removed outlier: 6.686A pdb=" N ALA K 194 " --> pdb=" O VAL K 139 " (cutoff:3.500A) removed outlier: 4.627A pdb=" N THR K 141 " --> pdb=" O VAL K 192 " (cutoff:3.500A) removed outlier: 6.696A pdb=" N VAL K 192 " --> pdb=" O THR K 141 " (cutoff:3.500A) removed outlier: 4.730A pdb=" N LYS K 143 " --> pdb=" O THR K 190 " (cutoff:3.500A) removed outlier: 8.284A pdb=" N THR K 190 " --> pdb=" O LYS K 143 " (cutoff:3.500A) removed outlier: 5.408A pdb=" N THR K 189 " --> pdb=" O LEU K 291 " (cutoff:3.500A) removed outlier: 6.552A pdb=" N LEU K 291 " --> pdb=" O THR K 189 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ASP K 287 " --> pdb=" O ASP K 193 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N GLY K 195 " --> pdb=" O ALA K 285 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N ALA K 285 " --> pdb=" O GLY K 195 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'K' and resid 284 through 292 removed outlier: 4.965A pdb=" N ALA K 285 " --> pdb=" O GLY K 195 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N GLY K 195 " --> pdb=" O ALA K 285 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ASP K 287 " --> pdb=" O ASP K 193 " (cutoff:3.500A) removed outlier: 6.552A pdb=" N LEU K 291 " --> pdb=" O THR K 189 " (cutoff:3.500A) removed outlier: 5.408A pdb=" N THR K 189 " --> pdb=" O LEU K 291 " (cutoff:3.500A) removed outlier: 6.103A pdb=" N PHE L 68 " --> pdb=" O ILE L 144 " (cutoff:3.500A) removed outlier: 5.189A pdb=" N ILE L 144 " --> pdb=" O PHE L 68 " (cutoff:3.500A) removed outlier: 7.135A pdb=" N ILE L 70 " --> pdb=" O VAL L 142 " (cutoff:3.500A) removed outlier: 5.650A pdb=" N VAL L 142 " --> pdb=" O ILE L 70 " (cutoff:3.500A) removed outlier: 6.228A pdb=" N GLN L 72 " --> pdb=" O TYR L 140 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N TYR L 140 " --> pdb=" O GLN L 72 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N GLU L 78 " --> pdb=" O GLN L 134 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N GLN L 134 " --> pdb=" O GLU L 78 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'L' and resid 83 through 84 removed outlier: 6.686A pdb=" N ALA L 194 " --> pdb=" O VAL L 139 " (cutoff:3.500A) removed outlier: 4.627A pdb=" N THR L 141 " --> pdb=" O VAL L 192 " (cutoff:3.500A) removed outlier: 6.696A pdb=" N VAL L 192 " --> pdb=" O THR L 141 " (cutoff:3.500A) removed outlier: 4.729A pdb=" N LYS L 143 " --> pdb=" O THR L 190 " (cutoff:3.500A) removed outlier: 8.284A pdb=" N THR L 190 " --> pdb=" O LYS L 143 " (cutoff:3.500A) removed outlier: 5.407A pdb=" N THR L 189 " --> pdb=" O LEU L 291 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEU L 291 " --> pdb=" O THR L 189 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ASP L 287 " --> pdb=" O ASP L 193 " (cutoff:3.500A) removed outlier: 6.530A pdb=" N GLY L 195 " --> pdb=" O ALA L 285 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N ALA L 285 " --> pdb=" O GLY L 195 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'L' and resid 284 through 292 removed outlier: 4.965A pdb=" N ALA L 285 " --> pdb=" O GLY L 195 " (cutoff:3.500A) removed outlier: 6.530A pdb=" N GLY L 195 " --> pdb=" O ALA L 285 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ASP L 287 " --> pdb=" O ASP L 193 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEU L 291 " --> pdb=" O THR L 189 " (cutoff:3.500A) removed outlier: 5.407A pdb=" N THR L 189 " --> pdb=" O LEU L 291 " (cutoff:3.500A) removed outlier: 6.103A pdb=" N PHE M 68 " --> pdb=" O ILE M 144 " (cutoff:3.500A) removed outlier: 5.190A pdb=" N ILE M 144 " --> pdb=" O PHE M 68 " (cutoff:3.500A) removed outlier: 7.135A pdb=" N ILE M 70 " --> pdb=" O VAL M 142 " (cutoff:3.500A) removed outlier: 5.649A pdb=" N VAL M 142 " --> pdb=" O ILE M 70 " (cutoff:3.500A) removed outlier: 6.228A pdb=" N GLN M 72 " --> pdb=" O TYR M 140 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N TYR M 140 " --> pdb=" O GLN M 72 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N GLU M 78 " --> pdb=" O GLN M 134 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N GLN M 134 " --> pdb=" O GLU M 78 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'M' and resid 83 through 84 removed outlier: 6.687A pdb=" N ALA M 194 " --> pdb=" O VAL M 139 " (cutoff:3.500A) removed outlier: 4.627A pdb=" N THR M 141 " --> pdb=" O VAL M 192 " (cutoff:3.500A) removed outlier: 6.695A pdb=" N VAL M 192 " --> pdb=" O THR M 141 " (cutoff:3.500A) removed outlier: 4.729A pdb=" N LYS M 143 " --> pdb=" O THR M 190 " (cutoff:3.500A) removed outlier: 8.284A pdb=" N THR M 190 " --> pdb=" O LYS M 143 " (cutoff:3.500A) removed outlier: 5.407A pdb=" N THR M 189 " --> pdb=" O LEU M 291 " (cutoff:3.500A) removed outlier: 6.552A pdb=" N LEU M 291 " --> pdb=" O THR M 189 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ASP M 287 " --> pdb=" O ASP M 193 " (cutoff:3.500A) removed outlier: 6.530A pdb=" N GLY M 195 " --> pdb=" O ALA M 285 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N ALA M 285 " --> pdb=" O GLY M 195 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'M' and resid 284 through 292 removed outlier: 4.965A pdb=" N ALA M 285 " --> pdb=" O GLY M 195 " (cutoff:3.500A) removed outlier: 6.530A pdb=" N GLY M 195 " --> pdb=" O ALA M 285 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ASP M 287 " --> pdb=" O ASP M 193 " (cutoff:3.500A) removed outlier: 6.552A pdb=" N LEU M 291 " --> pdb=" O THR M 189 " (cutoff:3.500A) removed outlier: 5.407A pdb=" N THR M 189 " --> pdb=" O LEU M 291 " (cutoff:3.500A) removed outlier: 6.103A pdb=" N PHE N 68 " --> pdb=" O ILE N 144 " (cutoff:3.500A) removed outlier: 5.189A pdb=" N ILE N 144 " --> pdb=" O PHE N 68 " (cutoff:3.500A) removed outlier: 7.135A pdb=" N ILE N 70 " --> pdb=" O VAL N 142 " (cutoff:3.500A) removed outlier: 5.650A pdb=" N VAL N 142 " --> pdb=" O ILE N 70 " (cutoff:3.500A) removed outlier: 6.228A pdb=" N GLN N 72 " --> pdb=" O TYR N 140 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N TYR N 140 " --> pdb=" O GLN N 72 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N GLU N 78 " --> pdb=" O GLN N 134 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N GLN N 134 " --> pdb=" O GLU N 78 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'N' and resid 83 through 84 removed outlier: 6.686A pdb=" N ALA N 194 " --> pdb=" O VAL N 139 " (cutoff:3.500A) removed outlier: 4.627A pdb=" N THR N 141 " --> pdb=" O VAL N 192 " (cutoff:3.500A) removed outlier: 6.695A pdb=" N VAL N 192 " --> pdb=" O THR N 141 " (cutoff:3.500A) removed outlier: 4.729A pdb=" N LYS N 143 " --> pdb=" O THR N 190 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N THR N 190 " --> pdb=" O LYS N 143 " (cutoff:3.500A) removed outlier: 5.408A pdb=" N THR N 189 " --> pdb=" O LEU N 291 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEU N 291 " --> pdb=" O THR N 189 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ASP N 287 " --> pdb=" O ASP N 193 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N GLY N 195 " --> pdb=" O ALA N 285 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N ALA N 285 " --> pdb=" O GLY N 195 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'N' and resid 284 through 292 removed outlier: 4.965A pdb=" N ALA N 285 " --> pdb=" O GLY N 195 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N GLY N 195 " --> pdb=" O ALA N 285 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ASP N 287 " --> pdb=" O ASP N 193 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEU N 291 " --> pdb=" O THR N 189 " (cutoff:3.500A) removed outlier: 5.408A pdb=" N THR N 189 " --> pdb=" O LEU N 291 " (cutoff:3.500A) removed outlier: 6.103A pdb=" N PHE O 68 " --> pdb=" O ILE O 144 " (cutoff:3.500A) removed outlier: 5.189A pdb=" N ILE O 144 " --> pdb=" O PHE O 68 " (cutoff:3.500A) removed outlier: 7.136A pdb=" N ILE O 70 " --> pdb=" O VAL O 142 " (cutoff:3.500A) removed outlier: 5.650A pdb=" N VAL O 142 " --> pdb=" O ILE O 70 " (cutoff:3.500A) removed outlier: 6.228A pdb=" N GLN O 72 " --> pdb=" O TYR O 140 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N TYR O 140 " --> pdb=" O GLN O 72 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N GLU O 78 " --> pdb=" O GLN O 134 " (cutoff:3.500A) removed outlier: 6.025A pdb=" N GLN O 134 " --> pdb=" O GLU O 78 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'O' and resid 83 through 84 removed outlier: 6.687A pdb=" N ALA O 194 " --> pdb=" O VAL O 139 " (cutoff:3.500A) removed outlier: 4.627A pdb=" N THR O 141 " --> pdb=" O VAL O 192 " (cutoff:3.500A) removed outlier: 6.696A pdb=" N VAL O 192 " --> pdb=" O THR O 141 " (cutoff:3.500A) removed outlier: 4.730A pdb=" N LYS O 143 " --> pdb=" O THR O 190 " (cutoff:3.500A) removed outlier: 8.284A pdb=" N THR O 190 " --> pdb=" O LYS O 143 " (cutoff:3.500A) removed outlier: 5.408A pdb=" N THR O 189 " --> pdb=" O LEU O 291 " (cutoff:3.500A) removed outlier: 6.552A pdb=" N LEU O 291 " --> pdb=" O THR O 189 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ASP O 287 " --> pdb=" O ASP O 193 " (cutoff:3.500A) removed outlier: 6.532A pdb=" N GLY O 195 " --> pdb=" O ALA O 285 " (cutoff:3.500A) removed outlier: 4.966A pdb=" N ALA O 285 " --> pdb=" O GLY O 195 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'O' and resid 284 through 292 removed outlier: 4.966A pdb=" N ALA O 285 " --> pdb=" O GLY O 195 " (cutoff:3.500A) removed outlier: 6.532A pdb=" N GLY O 195 " --> pdb=" O ALA O 285 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ASP O 287 " --> pdb=" O ASP O 193 " (cutoff:3.500A) removed outlier: 6.552A pdb=" N LEU O 291 " --> pdb=" O THR O 189 " (cutoff:3.500A) removed outlier: 5.408A pdb=" N THR O 189 " --> pdb=" O LEU O 291 " (cutoff:3.500A) removed outlier: 6.103A pdb=" N PHE P 68 " --> pdb=" O ILE P 144 " (cutoff:3.500A) removed outlier: 5.189A pdb=" N ILE P 144 " --> pdb=" O PHE P 68 " (cutoff:3.500A) removed outlier: 7.135A pdb=" N ILE P 70 " --> pdb=" O VAL P 142 " (cutoff:3.500A) removed outlier: 5.649A pdb=" N VAL P 142 " --> pdb=" O ILE P 70 " (cutoff:3.500A) removed outlier: 6.228A pdb=" N GLN P 72 " --> pdb=" O TYR P 140 " (cutoff:3.500A) removed outlier: 4.610A pdb=" N TYR P 140 " --> pdb=" O GLN P 72 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N GLU P 78 " --> pdb=" O GLN P 134 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N GLN P 134 " --> pdb=" O GLU P 78 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'P' and resid 83 through 84 removed outlier: 6.685A pdb=" N ALA P 194 " --> pdb=" O VAL P 139 " (cutoff:3.500A) removed outlier: 4.627A pdb=" N THR P 141 " --> pdb=" O VAL P 192 " (cutoff:3.500A) removed outlier: 6.695A pdb=" N VAL P 192 " --> pdb=" O THR P 141 " (cutoff:3.500A) removed outlier: 4.730A pdb=" N LYS P 143 " --> pdb=" O THR P 190 " (cutoff:3.500A) removed outlier: 8.284A pdb=" N THR P 190 " --> pdb=" O LYS P 143 " (cutoff:3.500A) removed outlier: 5.407A pdb=" N THR P 189 " --> pdb=" O LEU P 291 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEU P 291 " --> pdb=" O THR P 189 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ASP P 287 " --> pdb=" O ASP P 193 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N GLY P 195 " --> pdb=" O ALA P 285 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N ALA P 285 " --> pdb=" O GLY P 195 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'P' and resid 284 through 292 removed outlier: 4.965A pdb=" N ALA P 285 " --> pdb=" O GLY P 195 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N GLY P 195 " --> pdb=" O ALA P 285 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ASP P 287 " --> pdb=" O ASP P 193 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEU P 291 " --> pdb=" O THR P 189 " (cutoff:3.500A) removed outlier: 5.407A pdb=" N THR P 189 " --> pdb=" O LEU P 291 " (cutoff:3.500A) removed outlier: 6.104A pdb=" N PHE A 68 " --> pdb=" O ILE A 144 " (cutoff:3.500A) removed outlier: 5.189A pdb=" N ILE A 144 " --> pdb=" O PHE A 68 " (cutoff:3.500A) removed outlier: 7.135A pdb=" N ILE A 70 " --> pdb=" O VAL A 142 " (cutoff:3.500A) removed outlier: 5.650A pdb=" N VAL A 142 " --> pdb=" O ILE A 70 " (cutoff:3.500A) removed outlier: 6.228A pdb=" N GLN A 72 " --> pdb=" O TYR A 140 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N TYR A 140 " --> pdb=" O GLN A 72 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N GLU A 78 " --> pdb=" O GLN A 134 " (cutoff:3.500A) removed outlier: 6.025A pdb=" N GLN A 134 " --> pdb=" O GLU A 78 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'A' and resid 83 through 84 WARNING: can't find start of bonding for strands! previous: chain 'A' and resid 128 through 144 current: chain 'A' and resid 187 through 205 Processing sheet with id=AD6, first strand: chain 'A' and resid 284 through 292 removed outlier: 4.965A pdb=" N ALA A 285 " --> pdb=" O GLY A 195 " (cutoff:3.500A) removed outlier: 6.530A pdb=" N GLY A 195 " --> pdb=" O ALA A 285 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ASP A 287 " --> pdb=" O ASP A 193 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEU A 291 " --> pdb=" O THR A 189 " (cutoff:3.500A) removed outlier: 5.407A pdb=" N THR A 189 " --> pdb=" O LEU A 291 " (cutoff:3.500A) removed outlier: 6.102A pdb=" N PHE B 68 " --> pdb=" O ILE B 144 " (cutoff:3.500A) removed outlier: 5.188A pdb=" N ILE B 144 " --> pdb=" O PHE B 68 " (cutoff:3.500A) removed outlier: 7.136A pdb=" N ILE B 70 " --> pdb=" O VAL B 142 " (cutoff:3.500A) removed outlier: 5.650A pdb=" N VAL B 142 " --> pdb=" O ILE B 70 " (cutoff:3.500A) removed outlier: 6.228A pdb=" N GLN B 72 " --> pdb=" O TYR B 140 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N TYR B 140 " --> pdb=" O GLN B 72 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N GLU B 78 " --> pdb=" O GLN B 134 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N GLN B 134 " --> pdb=" O GLU B 78 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'A' and resid 331 through 332 Processing sheet with id=AD8, first strand: chain 'A' and resid 364 through 372 removed outlier: 3.586A pdb=" N TYR A 365 " --> pdb=" O PHE A 446 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N LYS A 440 " --> pdb=" O LEU A 371 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N PHE A 427 " --> pdb=" O THR A 423 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N THR A 423 " --> pdb=" O PHE A 427 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N LEU A 405 " --> pdb=" O ALA A 445 " (cutoff:3.500A) removed outlier: 6.644A pdb=" N TRP A 447 " --> pdb=" O HIS A 403 " (cutoff:3.500A) removed outlier: 5.137A pdb=" N HIS A 403 " --> pdb=" O TRP A 447 " (cutoff:3.500A) removed outlier: 6.337A pdb=" N VAL A 449 " --> pdb=" O PRO A 401 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'A' and resid 364 through 372 removed outlier: 3.586A pdb=" N TYR A 365 " --> pdb=" O PHE A 446 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N LYS A 440 " --> pdb=" O LEU A 371 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N SER A 586 " --> pdb=" O ILE A 628 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'A' and resid 465 through 466 removed outlier: 3.566A pdb=" N PHE A 466 " --> pdb=" O LYS A 494 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'A' and resid 511 through 515 removed outlier: 4.011A pdb=" N GLY A 513 " --> pdb=" O CYS A 560 " (cutoff:3.500A) removed outlier: 5.970A pdb=" N CYS A 555 " --> pdb=" O ILE A 551 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N ILE A 551 " --> pdb=" O CYS A 555 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N VAL A 557 " --> pdb=" O ALA A 549 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'A' and resid 614 through 615 removed outlier: 3.873A pdb=" N SEREE 586 " --> pdb=" O ILEEE 628 " (cutoff:3.500A) removed outlier: 6.542A pdb=" N LYSEE 440 " --> pdb=" O LEUEE 371 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N TYREE 365 " --> pdb=" O PHEEE 446 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'A' and resid 614 through 615 removed outlier: 3.873A pdb=" N SEREE 586 " --> pdb=" O ILEEE 628 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N PHEEE 427 " --> pdb=" O THREE 423 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N THREE 423 " --> pdb=" O PHEEE 427 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N LEUEE 405 " --> pdb=" O ALAEE 445 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N TRPEE 447 " --> pdb=" O HISEE 403 " (cutoff:3.500A) removed outlier: 5.137A pdb=" N HISEE 403 " --> pdb=" O TRPEE 447 " (cutoff:3.500A) removed outlier: 6.336A pdb=" N VALEE 449 " --> pdb=" O PROEE 401 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'B' and resid 32 through 35 removed outlier: 4.130A pdb=" N GLY B 33 " --> pdb=" O MET B 42 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'B' and resid 331 through 332 Processing sheet with id=AE7, first strand: chain 'B' and resid 364 through 372 removed outlier: 3.586A pdb=" N TYR B 365 " --> pdb=" O PHE B 446 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N LYS B 440 " --> pdb=" O LEU B 371 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N PHE B 427 " --> pdb=" O THR B 423 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N THR B 423 " --> pdb=" O PHE B 427 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N LEU B 405 " --> pdb=" O ALA B 445 " (cutoff:3.500A) removed outlier: 6.644A pdb=" N TRP B 447 " --> pdb=" O HIS B 403 " (cutoff:3.500A) removed outlier: 5.137A pdb=" N HIS B 403 " --> pdb=" O TRP B 447 " (cutoff:3.500A) removed outlier: 6.336A pdb=" N VAL B 449 " --> pdb=" O PRO B 401 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'B' and resid 364 through 372 removed outlier: 3.586A pdb=" N TYR B 365 " --> pdb=" O PHE B 446 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N LYS B 440 " --> pdb=" O LEU B 371 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N SER B 586 " --> pdb=" O ILE B 628 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'B' and resid 465 through 466 removed outlier: 3.566A pdb=" N PHE B 466 " --> pdb=" O LYS B 494 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'B' and resid 511 through 515 removed outlier: 4.011A pdb=" N GLY B 513 " --> pdb=" O CYS B 560 " (cutoff:3.500A) removed outlier: 5.970A pdb=" N CYS B 555 " --> pdb=" O ILE B 551 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N ILE B 551 " --> pdb=" O CYS B 555 " (cutoff:3.500A) removed outlier: 4.982A pdb=" N VAL B 557 " --> pdb=" O ALA B 549 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'B' and resid 614 through 615 removed outlier: 3.874A pdb=" N SERDD 586 " --> pdb=" O ILEDD 628 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N LYSDD 440 " --> pdb=" O LEUDD 371 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N TYRDD 365 " --> pdb=" O PHEDD 446 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'B' and resid 614 through 615 removed outlier: 3.874A pdb=" N SERDD 586 " --> pdb=" O ILEDD 628 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N PHEDD 427 " --> pdb=" O THRDD 423 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N THRDD 423 " --> pdb=" O PHEDD 427 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LEUDD 405 " --> pdb=" O ALADD 445 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N TRPDD 447 " --> pdb=" O HISDD 403 " (cutoff:3.500A) removed outlier: 5.137A pdb=" N HISDD 403 " --> pdb=" O TRPDD 447 " (cutoff:3.500A) removed outlier: 6.337A pdb=" N VALDD 449 " --> pdb=" O PRODD 401 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'C' and resid 32 through 35 removed outlier: 4.130A pdb=" N GLY C 33 " --> pdb=" O MET C 42 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'C' and resid 331 through 332 Processing sheet with id=AF6, first strand: chain 'C' and resid 364 through 372 removed outlier: 3.587A pdb=" N TYR C 365 " --> pdb=" O PHE C 446 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N LYS C 440 " --> pdb=" O LEU C 371 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N PHE C 427 " --> pdb=" O THR C 423 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N THR C 423 " --> pdb=" O PHE C 427 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N LEU C 405 " --> pdb=" O ALA C 445 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N TRP C 447 " --> pdb=" O HIS C 403 " (cutoff:3.500A) removed outlier: 5.137A pdb=" N HIS C 403 " --> pdb=" O TRP C 447 " (cutoff:3.500A) removed outlier: 6.336A pdb=" N VAL C 449 " --> pdb=" O PRO C 401 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'C' and resid 364 through 372 removed outlier: 3.587A pdb=" N TYR C 365 " --> pdb=" O PHE C 446 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N LYS C 440 " --> pdb=" O LEU C 371 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N SER C 586 " --> pdb=" O ILE C 628 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'C' and resid 465 through 466 removed outlier: 3.565A pdb=" N PHE C 466 " --> pdb=" O LYS C 494 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'C' and resid 511 through 515 removed outlier: 4.012A pdb=" N GLY C 513 " --> pdb=" O CYS C 560 " (cutoff:3.500A) removed outlier: 5.970A pdb=" N CYS C 555 " --> pdb=" O ILE C 551 " (cutoff:3.500A) removed outlier: 4.552A pdb=" N ILE C 551 " --> pdb=" O CYS C 555 " (cutoff:3.500A) removed outlier: 4.982A pdb=" N VAL C 557 " --> pdb=" O ALA C 549 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'C' and resid 614 through 615 removed outlier: 3.874A pdb=" N SERCC 586 " --> pdb=" O ILECC 628 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N LYSCC 440 " --> pdb=" O LEUCC 371 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N TYRCC 365 " --> pdb=" O PHECC 446 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'C' and resid 614 through 615 removed outlier: 3.874A pdb=" N SERCC 586 " --> pdb=" O ILECC 628 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N PHECC 427 " --> pdb=" O THRCC 423 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N THRCC 423 " --> pdb=" O PHECC 427 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LEUCC 405 " --> pdb=" O ALACC 445 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N TRPCC 447 " --> pdb=" O HISCC 403 " (cutoff:3.500A) removed outlier: 5.137A pdb=" N HISCC 403 " --> pdb=" O TRPCC 447 " (cutoff:3.500A) removed outlier: 6.337A pdb=" N VALCC 449 " --> pdb=" O PROCC 401 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'D' and resid 32 through 35 removed outlier: 4.129A pdb=" N GLY D 33 " --> pdb=" O MET D 42 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'D' and resid 331 through 332 Processing sheet with id=AG5, first strand: chain 'D' and resid 364 through 372 removed outlier: 3.586A pdb=" N TYR D 365 " --> pdb=" O PHE D 446 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N LYS D 440 " --> pdb=" O LEU D 371 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N PHE D 427 " --> pdb=" O THR D 423 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N THR D 423 " --> pdb=" O PHE D 427 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N LEU D 405 " --> pdb=" O ALA D 445 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N TRP D 447 " --> pdb=" O HIS D 403 " (cutoff:3.500A) removed outlier: 5.137A pdb=" N HIS D 403 " --> pdb=" O TRP D 447 " (cutoff:3.500A) removed outlier: 6.337A pdb=" N VAL D 449 " --> pdb=" O PRO D 401 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'D' and resid 364 through 372 removed outlier: 3.586A pdb=" N TYR D 365 " --> pdb=" O PHE D 446 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N LYS D 440 " --> pdb=" O LEU D 371 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N SER D 586 " --> pdb=" O ILE D 628 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'D' and resid 465 through 466 removed outlier: 3.566A pdb=" N PHE D 466 " --> pdb=" O LYS D 494 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'D' and resid 511 through 515 removed outlier: 4.012A pdb=" N GLY D 513 " --> pdb=" O CYS D 560 " (cutoff:3.500A) removed outlier: 5.971A pdb=" N CYS D 555 " --> pdb=" O ILE D 551 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N ILE D 551 " --> pdb=" O CYS D 555 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N VAL D 557 " --> pdb=" O ALA D 549 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'D' and resid 614 through 615 removed outlier: 3.874A pdb=" N SERBB 586 " --> pdb=" O ILEBB 628 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N LYSBB 440 " --> pdb=" O LEUBB 371 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N TYRBB 365 " --> pdb=" O PHEBB 446 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'D' and resid 614 through 615 removed outlier: 3.874A pdb=" N SERBB 586 " --> pdb=" O ILEBB 628 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N PHEBB 427 " --> pdb=" O THRBB 423 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N THRBB 423 " --> pdb=" O PHEBB 427 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LEUBB 405 " --> pdb=" O ALABB 445 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N TRPBB 447 " --> pdb=" O HISBB 403 " (cutoff:3.500A) removed outlier: 5.137A pdb=" N HISBB 403 " --> pdb=" O TRPBB 447 " (cutoff:3.500A) removed outlier: 6.337A pdb=" N VALBB 449 " --> pdb=" O PROBB 401 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'E' and resid 32 through 35 removed outlier: 4.131A pdb=" N GLY E 33 " --> pdb=" O MET E 42 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'E' and resid 331 through 332 Processing sheet with id=AH4, first strand: chain 'E' and resid 364 through 372 removed outlier: 3.586A pdb=" N TYR E 365 " --> pdb=" O PHE E 446 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N LYS E 440 " --> pdb=" O LEU E 371 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N PHE E 427 " --> pdb=" O THR E 423 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N THR E 423 " --> pdb=" O PHE E 427 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N LEU E 405 " --> pdb=" O ALA E 445 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N TRP E 447 " --> pdb=" O HIS E 403 " (cutoff:3.500A) removed outlier: 5.138A pdb=" N HIS E 403 " --> pdb=" O TRP E 447 " (cutoff:3.500A) removed outlier: 6.337A pdb=" N VAL E 449 " --> pdb=" O PRO E 401 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'E' and resid 364 through 372 removed outlier: 3.586A pdb=" N TYR E 365 " --> pdb=" O PHE E 446 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N LYS E 440 " --> pdb=" O LEU E 371 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N SER E 586 " --> pdb=" O ILE E 628 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'E' and resid 465 through 466 removed outlier: 3.566A pdb=" N PHE E 466 " --> pdb=" O LYS E 494 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'E' and resid 511 through 515 removed outlier: 4.012A pdb=" N GLY E 513 " --> pdb=" O CYS E 560 " (cutoff:3.500A) removed outlier: 5.971A pdb=" N CYS E 555 " --> pdb=" O ILE E 551 " (cutoff:3.500A) removed outlier: 4.552A pdb=" N ILE E 551 " --> pdb=" O CYS E 555 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N VAL E 557 " --> pdb=" O ALA E 549 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'E' and resid 614 through 615 removed outlier: 3.874A pdb=" N SERAA 586 " --> pdb=" O ILEAA 628 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N LYSAA 440 " --> pdb=" O LEUAA 371 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYRAA 365 " --> pdb=" O PHEAA 446 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'E' and resid 614 through 615 removed outlier: 3.874A pdb=" N SERAA 586 " --> pdb=" O ILEAA 628 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N PHEAA 427 " --> pdb=" O THRAA 423 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N THRAA 423 " --> pdb=" O PHEAA 427 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N LEUAA 405 " --> pdb=" O ALAAA 445 " (cutoff:3.500A) removed outlier: 6.644A pdb=" N TRPAA 447 " --> pdb=" O HISAA 403 " (cutoff:3.500A) removed outlier: 5.138A pdb=" N HISAA 403 " --> pdb=" O TRPAA 447 " (cutoff:3.500A) removed outlier: 6.336A pdb=" N VALAA 449 " --> pdb=" O PROAA 401 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'F' and resid 32 through 35 removed outlier: 4.129A pdb=" N GLY F 33 " --> pdb=" O MET F 42 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'F' and resid 331 through 332 Processing sheet with id=AI3, first strand: chain 'F' and resid 364 through 372 removed outlier: 3.586A pdb=" N TYR F 365 " --> pdb=" O PHE F 446 " (cutoff:3.500A) removed outlier: 6.542A pdb=" N LYS F 440 " --> pdb=" O LEU F 371 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N PHE F 427 " --> pdb=" O THR F 423 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N THR F 423 " --> pdb=" O PHE F 427 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LEU F 405 " --> pdb=" O ALA F 445 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N TRP F 447 " --> pdb=" O HIS F 403 " (cutoff:3.500A) removed outlier: 5.137A pdb=" N HIS F 403 " --> pdb=" O TRP F 447 " (cutoff:3.500A) removed outlier: 6.337A pdb=" N VAL F 449 " --> pdb=" O PRO F 401 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'F' and resid 364 through 372 removed outlier: 3.586A pdb=" N TYR F 365 " --> pdb=" O PHE F 446 " (cutoff:3.500A) removed outlier: 6.542A pdb=" N LYS F 440 " --> pdb=" O LEU F 371 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N SER F 586 " --> pdb=" O ILE F 628 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'F' and resid 465 through 466 removed outlier: 3.566A pdb=" N PHE F 466 " --> pdb=" O LYS F 494 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'F' and resid 511 through 515 removed outlier: 4.010A pdb=" N GLY F 513 " --> pdb=" O CYS F 560 " (cutoff:3.500A) removed outlier: 5.970A pdb=" N CYS F 555 " --> pdb=" O ILE F 551 " (cutoff:3.500A) removed outlier: 4.552A pdb=" N ILE F 551 " --> pdb=" O CYS F 555 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N VAL F 557 " --> pdb=" O ALA F 549 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'F' and resid 614 through 615 removed outlier: 3.874A pdb=" N SERPP 586 " --> pdb=" O ILEPP 628 " (cutoff:3.500A) removed outlier: 6.542A pdb=" N LYSPP 440 " --> pdb=" O LEUPP 371 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N TYRPP 365 " --> pdb=" O PHEPP 446 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'F' and resid 614 through 615 removed outlier: 3.874A pdb=" N SERPP 586 " --> pdb=" O ILEPP 628 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N PHEPP 427 " --> pdb=" O THRPP 423 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N THRPP 423 " --> pdb=" O PHEPP 427 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N LEUPP 405 " --> pdb=" O ALAPP 445 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N TRPPP 447 " --> pdb=" O HISPP 403 " (cutoff:3.500A) removed outlier: 5.138A pdb=" N HISPP 403 " --> pdb=" O TRPPP 447 " (cutoff:3.500A) removed outlier: 6.336A pdb=" N VALPP 449 " --> pdb=" O PROPP 401 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'G' and resid 32 through 35 removed outlier: 4.130A pdb=" N GLY G 33 " --> pdb=" O MET G 42 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'G' and resid 331 through 332 Processing sheet with id=AJ2, first strand: chain 'G' and resid 364 through 372 removed outlier: 3.587A pdb=" N TYR G 365 " --> pdb=" O PHE G 446 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N LYS G 440 " --> pdb=" O LEU G 371 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N PHE G 427 " --> pdb=" O THR G 423 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N THR G 423 " --> pdb=" O PHE G 427 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N LEU G 405 " --> pdb=" O ALA G 445 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N TRP G 447 " --> pdb=" O HIS G 403 " (cutoff:3.500A) removed outlier: 5.137A pdb=" N HIS G 403 " --> pdb=" O TRP G 447 " (cutoff:3.500A) removed outlier: 6.336A pdb=" N VAL G 449 " --> pdb=" O PRO G 401 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'G' and resid 364 through 372 removed outlier: 3.587A pdb=" N TYR G 365 " --> pdb=" O PHE G 446 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N LYS G 440 " --> pdb=" O LEU G 371 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N SER G 586 " --> pdb=" O ILE G 628 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'G' and resid 465 through 466 removed outlier: 3.566A pdb=" N PHE G 466 " --> pdb=" O LYS G 494 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'G' and resid 511 through 515 removed outlier: 4.011A pdb=" N GLY G 513 " --> pdb=" O CYS G 560 " (cutoff:3.500A) removed outlier: 5.971A pdb=" N CYS G 555 " --> pdb=" O ILE G 551 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N ILE G 551 " --> pdb=" O CYS G 555 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N VAL G 557 " --> pdb=" O ALA G 549 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'G' and resid 614 through 615 removed outlier: 3.874A pdb=" N SEROO 586 " --> pdb=" O ILEOO 628 " (cutoff:3.500A) removed outlier: 6.542A pdb=" N LYSOO 440 " --> pdb=" O LEUOO 371 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N TYROO 365 " --> pdb=" O PHEOO 446 " (cutoff:3.500A) Processing sheet with id=AJ7, first strand: chain 'G' and resid 614 through 615 removed outlier: 3.874A pdb=" N SEROO 586 " --> pdb=" O ILEOO 628 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N PHEOO 427 " --> pdb=" O THROO 423 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N THROO 423 " --> pdb=" O PHEOO 427 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LEUOO 405 " --> pdb=" O ALAOO 445 " (cutoff:3.500A) removed outlier: 6.644A pdb=" N TRPOO 447 " --> pdb=" O HISOO 403 " (cutoff:3.500A) removed outlier: 5.138A pdb=" N HISOO 403 " --> pdb=" O TRPOO 447 " (cutoff:3.500A) removed outlier: 6.338A pdb=" N VALOO 449 " --> pdb=" O PROOO 401 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'H' and resid 32 through 35 removed outlier: 4.130A pdb=" N GLY H 33 " --> pdb=" O MET H 42 " (cutoff:3.500A) Processing sheet with id=AJ9, first strand: chain 'H' and resid 331 through 332 Processing sheet with id=AK1, first strand: chain 'H' and resid 364 through 372 removed outlier: 3.586A pdb=" N TYR H 365 " --> pdb=" O PHE H 446 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N LYS H 440 " --> pdb=" O LEU H 371 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N PHE H 427 " --> pdb=" O THR H 423 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N THR H 423 " --> pdb=" O PHE H 427 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N LEU H 405 " --> pdb=" O ALA H 445 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N TRP H 447 " --> pdb=" O HIS H 403 " (cutoff:3.500A) removed outlier: 5.137A pdb=" N HIS H 403 " --> pdb=" O TRP H 447 " (cutoff:3.500A) removed outlier: 6.337A pdb=" N VAL H 449 " --> pdb=" O PRO H 401 " (cutoff:3.500A) Processing sheet with id=AK2, first strand: chain 'H' and resid 364 through 372 removed outlier: 3.586A pdb=" N TYR H 365 " --> pdb=" O PHE H 446 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N LYS H 440 " --> pdb=" O LEU H 371 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N SER H 586 " --> pdb=" O ILE H 628 " (cutoff:3.500A) Processing sheet with id=AK3, first strand: chain 'H' and resid 465 through 466 removed outlier: 3.566A pdb=" N PHE H 466 " --> pdb=" O LYS H 494 " (cutoff:3.500A) Processing sheet with id=AK4, first strand: chain 'H' and resid 511 through 515 removed outlier: 4.012A pdb=" N GLY H 513 " --> pdb=" O CYS H 560 " (cutoff:3.500A) removed outlier: 5.970A pdb=" N CYS H 555 " --> pdb=" O ILE H 551 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N ILE H 551 " --> pdb=" O CYS H 555 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N VAL H 557 " --> pdb=" O ALA H 549 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'H' and resid 614 through 615 removed outlier: 3.874A pdb=" N SERNN 586 " --> pdb=" O ILENN 628 " (cutoff:3.500A) removed outlier: 6.542A pdb=" N LYSNN 440 " --> pdb=" O LEUNN 371 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N TYRNN 365 " --> pdb=" O PHENN 446 " (cutoff:3.500A) Processing sheet with id=AK6, first strand: chain 'H' and resid 614 through 615 removed outlier: 3.874A pdb=" N SERNN 586 " --> pdb=" O ILENN 628 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N PHENN 427 " --> pdb=" O THRNN 423 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N THRNN 423 " --> pdb=" O PHENN 427 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N LEUNN 405 " --> pdb=" O ALANN 445 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N TRPNN 447 " --> pdb=" O HISNN 403 " (cutoff:3.500A) removed outlier: 5.137A pdb=" N HISNN 403 " --> pdb=" O TRPNN 447 " (cutoff:3.500A) removed outlier: 6.338A pdb=" N VALNN 449 " --> pdb=" O PRONN 401 " (cutoff:3.500A) Processing sheet with id=AK7, first strand: chain 'I' and resid 32 through 35 removed outlier: 4.130A pdb=" N GLY I 33 " --> pdb=" O MET I 42 " (cutoff:3.500A) Processing sheet with id=AK8, first strand: chain 'I' and resid 331 through 332 Processing sheet with id=AK9, first strand: chain 'I' and resid 364 through 372 removed outlier: 3.586A pdb=" N TYR I 365 " --> pdb=" O PHE I 446 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N LYS I 440 " --> pdb=" O LEU I 371 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N PHE I 427 " --> pdb=" O THR I 423 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N THR I 423 " --> pdb=" O PHE I 427 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LEU I 405 " --> pdb=" O ALA I 445 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N TRP I 447 " --> pdb=" O HIS I 403 " (cutoff:3.500A) removed outlier: 5.138A pdb=" N HIS I 403 " --> pdb=" O TRP I 447 " (cutoff:3.500A) removed outlier: 6.336A pdb=" N VAL I 449 " --> pdb=" O PRO I 401 " (cutoff:3.500A) Processing sheet with id=AL1, first strand: chain 'I' and resid 364 through 372 removed outlier: 3.586A pdb=" N TYR I 365 " --> pdb=" O PHE I 446 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N LYS I 440 " --> pdb=" O LEU I 371 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N SER I 586 " --> pdb=" O ILE I 628 " (cutoff:3.500A) Processing sheet with id=AL2, first strand: chain 'I' and resid 465 through 466 removed outlier: 3.566A pdb=" N PHE I 466 " --> pdb=" O LYS I 494 " (cutoff:3.500A) Processing sheet with id=AL3, first strand: chain 'I' and resid 511 through 515 removed outlier: 4.011A pdb=" N GLY I 513 " --> pdb=" O CYS I 560 " (cutoff:3.500A) removed outlier: 5.971A pdb=" N CYS I 555 " --> pdb=" O ILE I 551 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N ILE I 551 " --> pdb=" O CYS I 555 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N VAL I 557 " --> pdb=" O ALA I 549 " (cutoff:3.500A) Processing sheet with id=AL4, first strand: chain 'I' and resid 614 through 615 removed outlier: 3.874A pdb=" N SERMM 586 " --> pdb=" O ILEMM 628 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N LYSMM 440 " --> pdb=" O LEUMM 371 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYRMM 365 " --> pdb=" O PHEMM 446 " (cutoff:3.500A) Processing sheet with id=AL5, first strand: chain 'I' and resid 614 through 615 removed outlier: 3.874A pdb=" N SERMM 586 " --> pdb=" O ILEMM 628 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N PHEMM 427 " --> pdb=" O THRMM 423 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N THRMM 423 " --> pdb=" O PHEMM 427 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N LEUMM 405 " --> pdb=" O ALAMM 445 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N TRPMM 447 " --> pdb=" O HISMM 403 " (cutoff:3.500A) removed outlier: 5.138A pdb=" N HISMM 403 " --> pdb=" O TRPMM 447 " (cutoff:3.500A) removed outlier: 6.337A pdb=" N VALMM 449 " --> pdb=" O PROMM 401 " (cutoff:3.500A) Processing sheet with id=AL6, first strand: chain 'J' and resid 32 through 35 removed outlier: 4.130A pdb=" N GLY J 33 " --> pdb=" O MET J 42 " (cutoff:3.500A) Processing sheet with id=AL7, first strand: chain 'J' and resid 331 through 332 Processing sheet with id=AL8, first strand: chain 'J' and resid 364 through 372 removed outlier: 3.587A pdb=" N TYR J 365 " --> pdb=" O PHE J 446 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N LYS J 440 " --> pdb=" O LEU J 371 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N PHE J 427 " --> pdb=" O THR J 423 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N THR J 423 " --> pdb=" O PHE J 427 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LEU J 405 " --> pdb=" O ALA J 445 " (cutoff:3.500A) removed outlier: 6.644A pdb=" N TRP J 447 " --> pdb=" O HIS J 403 " (cutoff:3.500A) removed outlier: 5.137A pdb=" N HIS J 403 " --> pdb=" O TRP J 447 " (cutoff:3.500A) removed outlier: 6.336A pdb=" N VAL J 449 " --> pdb=" O PRO J 401 " (cutoff:3.500A) Processing sheet with id=AL9, first strand: chain 'J' and resid 364 through 372 removed outlier: 3.587A pdb=" N TYR J 365 " --> pdb=" O PHE J 446 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N LYS J 440 " --> pdb=" O LEU J 371 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N SER J 586 " --> pdb=" O ILE J 628 " (cutoff:3.500A) Processing sheet with id=AM1, first strand: chain 'J' and resid 465 through 466 removed outlier: 3.566A pdb=" N PHE J 466 " --> pdb=" O LYS J 494 " (cutoff:3.500A) Processing sheet with id=AM2, first strand: chain 'J' and resid 511 through 515 removed outlier: 4.011A pdb=" N GLY J 513 " --> pdb=" O CYS J 560 " (cutoff:3.500A) removed outlier: 5.971A pdb=" N CYS J 555 " --> pdb=" O ILE J 551 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N ILE J 551 " --> pdb=" O CYS J 555 " (cutoff:3.500A) removed outlier: 4.982A pdb=" N VAL J 557 " --> pdb=" O ALA J 549 " (cutoff:3.500A) Processing sheet with id=AM3, first strand: chain 'J' and resid 614 through 615 removed outlier: 3.874A pdb=" N SERLL 586 " --> pdb=" O ILELL 628 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N LYSLL 440 " --> pdb=" O LEULL 371 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N TYRLL 365 " --> pdb=" O PHELL 446 " (cutoff:3.500A) Processing sheet with id=AM4, first strand: chain 'J' and resid 614 through 615 removed outlier: 3.874A pdb=" N SERLL 586 " --> pdb=" O ILELL 628 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N PHELL 427 " --> pdb=" O THRLL 423 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N THRLL 423 " --> pdb=" O PHELL 427 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LEULL 405 " --> pdb=" O ALALL 445 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N TRPLL 447 " --> pdb=" O HISLL 403 " (cutoff:3.500A) removed outlier: 5.137A pdb=" N HISLL 403 " --> pdb=" O TRPLL 447 " (cutoff:3.500A) removed outlier: 6.336A pdb=" N VALLL 449 " --> pdb=" O PROLL 401 " (cutoff:3.500A) Processing sheet with id=AM5, first strand: chain 'K' and resid 32 through 35 removed outlier: 4.129A pdb=" N GLY K 33 " --> pdb=" O MET K 42 " (cutoff:3.500A) Processing sheet with id=AM6, first strand: chain 'K' and resid 331 through 332 Processing sheet with id=AM7, first strand: chain 'K' and resid 364 through 372 removed outlier: 3.586A pdb=" N TYR K 365 " --> pdb=" O PHE K 446 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N LYS K 440 " --> pdb=" O LEU K 371 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N PHE K 427 " --> pdb=" O THR K 423 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N THR K 423 " --> pdb=" O PHE K 427 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LEU K 405 " --> pdb=" O ALA K 445 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N TRP K 447 " --> pdb=" O HIS K 403 " (cutoff:3.500A) removed outlier: 5.138A pdb=" N HIS K 403 " --> pdb=" O TRP K 447 " (cutoff:3.500A) removed outlier: 6.337A pdb=" N VAL K 449 " --> pdb=" O PRO K 401 " (cutoff:3.500A) Processing sheet with id=AM8, first strand: chain 'K' and resid 364 through 372 removed outlier: 3.586A pdb=" N TYR K 365 " --> pdb=" O PHE K 446 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N LYS K 440 " --> pdb=" O LEU K 371 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N SER K 586 " --> pdb=" O ILE K 628 " (cutoff:3.500A) Processing sheet with id=AM9, first strand: chain 'K' and resid 465 through 466 removed outlier: 3.566A pdb=" N PHE K 466 " --> pdb=" O LYS K 494 " (cutoff:3.500A) Processing sheet with id=AN1, first strand: chain 'K' and resid 511 through 515 removed outlier: 4.011A pdb=" N GLY K 513 " --> pdb=" O CYS K 560 " (cutoff:3.500A) removed outlier: 5.970A pdb=" N CYS K 555 " --> pdb=" O ILE K 551 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N ILE K 551 " --> pdb=" O CYS K 555 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N VAL K 557 " --> pdb=" O ALA K 549 " (cutoff:3.500A) Processing sheet with id=AN2, first strand: chain 'K' and resid 614 through 615 removed outlier: 3.874A pdb=" N SERKK 586 " --> pdb=" O ILEKK 628 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N LYSKK 440 " --> pdb=" O LEUKK 371 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYRKK 365 " --> pdb=" O PHEKK 446 " (cutoff:3.500A) Processing sheet with id=AN3, first strand: chain 'K' and resid 614 through 615 removed outlier: 3.874A pdb=" N SERKK 586 " --> pdb=" O ILEKK 628 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N PHEKK 427 " --> pdb=" O THRKK 423 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N THRKK 423 " --> pdb=" O PHEKK 427 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LEUKK 405 " --> pdb=" O ALAKK 445 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N TRPKK 447 " --> pdb=" O HISKK 403 " (cutoff:3.500A) removed outlier: 5.137A pdb=" N HISKK 403 " --> pdb=" O TRPKK 447 " (cutoff:3.500A) removed outlier: 6.337A pdb=" N VALKK 449 " --> pdb=" O PROKK 401 " (cutoff:3.500A) Processing sheet with id=AN4, first strand: chain 'L' and resid 32 through 35 removed outlier: 4.130A pdb=" N GLY L 33 " --> pdb=" O MET L 42 " (cutoff:3.500A) Processing sheet with id=AN5, first strand: chain 'L' and resid 331 through 332 Processing sheet with id=AN6, first strand: chain 'L' and resid 364 through 372 removed outlier: 3.586A pdb=" N TYR L 365 " --> pdb=" O PHE L 446 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N LYS L 440 " --> pdb=" O LEU L 371 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N PHE L 427 " --> pdb=" O THR L 423 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N THR L 423 " --> pdb=" O PHE L 427 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N LEU L 405 " --> pdb=" O ALA L 445 " (cutoff:3.500A) removed outlier: 6.644A pdb=" N TRP L 447 " --> pdb=" O HIS L 403 " (cutoff:3.500A) removed outlier: 5.138A pdb=" N HIS L 403 " --> pdb=" O TRP L 447 " (cutoff:3.500A) removed outlier: 6.336A pdb=" N VAL L 449 " --> pdb=" O PRO L 401 " (cutoff:3.500A) Processing sheet with id=AN7, first strand: chain 'L' and resid 364 through 372 removed outlier: 3.586A pdb=" N TYR L 365 " --> pdb=" O PHE L 446 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N LYS L 440 " --> pdb=" O LEU L 371 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N SER L 586 " --> pdb=" O ILE L 628 " (cutoff:3.500A) Processing sheet with id=AN8, first strand: chain 'L' and resid 465 through 466 removed outlier: 3.566A pdb=" N PHE L 466 " --> pdb=" O LYS L 494 " (cutoff:3.500A) Processing sheet with id=AN9, first strand: chain 'L' and resid 511 through 515 removed outlier: 4.011A pdb=" N GLY L 513 " --> pdb=" O CYS L 560 " (cutoff:3.500A) removed outlier: 5.971A pdb=" N CYS L 555 " --> pdb=" O ILE L 551 " (cutoff:3.500A) removed outlier: 4.552A pdb=" N ILE L 551 " --> pdb=" O CYS L 555 " (cutoff:3.500A) removed outlier: 4.982A pdb=" N VAL L 557 " --> pdb=" O ALA L 549 " (cutoff:3.500A) Processing sheet with id=AO1, first strand: chain 'L' and resid 614 through 615 removed outlier: 3.874A pdb=" N SERJJ 586 " --> pdb=" O ILEJJ 628 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N LYSJJ 440 " --> pdb=" O LEUJJ 371 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N TYRJJ 365 " --> pdb=" O PHEJJ 446 " (cutoff:3.500A) Processing sheet with id=AO2, first strand: chain 'L' and resid 614 through 615 removed outlier: 3.874A pdb=" N SERJJ 586 " --> pdb=" O ILEJJ 628 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N PHEJJ 427 " --> pdb=" O THRJJ 423 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N THRJJ 423 " --> pdb=" O PHEJJ 427 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LEUJJ 405 " --> pdb=" O ALAJJ 445 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N TRPJJ 447 " --> pdb=" O HISJJ 403 " (cutoff:3.500A) removed outlier: 5.138A pdb=" N HISJJ 403 " --> pdb=" O TRPJJ 447 " (cutoff:3.500A) removed outlier: 6.337A pdb=" N VALJJ 449 " --> pdb=" O PROJJ 401 " (cutoff:3.500A) Processing sheet with id=AO3, first strand: chain 'M' and resid 32 through 35 removed outlier: 4.130A pdb=" N GLY M 33 " --> pdb=" O MET M 42 " (cutoff:3.500A) Processing sheet with id=AO4, first strand: chain 'M' and resid 331 through 332 Processing sheet with id=AO5, first strand: chain 'M' and resid 364 through 372 removed outlier: 3.587A pdb=" N TYR M 365 " --> pdb=" O PHE M 446 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N LYS M 440 " --> pdb=" O LEU M 371 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N PHE M 427 " --> pdb=" O THR M 423 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N THR M 423 " --> pdb=" O PHE M 427 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N LEU M 405 " --> pdb=" O ALA M 445 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N TRP M 447 " --> pdb=" O HIS M 403 " (cutoff:3.500A) removed outlier: 5.137A pdb=" N HIS M 403 " --> pdb=" O TRP M 447 " (cutoff:3.500A) removed outlier: 6.337A pdb=" N VAL M 449 " --> pdb=" O PRO M 401 " (cutoff:3.500A) Processing sheet with id=AO6, first strand: chain 'M' and resid 364 through 372 removed outlier: 3.587A pdb=" N TYR M 365 " --> pdb=" O PHE M 446 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N LYS M 440 " --> pdb=" O LEU M 371 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N SER M 586 " --> pdb=" O ILE M 628 " (cutoff:3.500A) Processing sheet with id=AO7, first strand: chain 'M' and resid 465 through 466 removed outlier: 3.566A pdb=" N PHE M 466 " --> pdb=" O LYS M 494 " (cutoff:3.500A) Processing sheet with id=AO8, first strand: chain 'M' and resid 511 through 515 removed outlier: 4.012A pdb=" N GLY M 513 " --> pdb=" O CYS M 560 " (cutoff:3.500A) removed outlier: 5.971A pdb=" N CYS M 555 " --> pdb=" O ILE M 551 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N ILE M 551 " --> pdb=" O CYS M 555 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N VAL M 557 " --> pdb=" O ALA M 549 " (cutoff:3.500A) Processing sheet with id=AO9, first strand: chain 'M' and resid 614 through 615 removed outlier: 3.873A pdb=" N SERII 586 " --> pdb=" O ILEII 628 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N LYSII 440 " --> pdb=" O LEUII 371 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYRII 365 " --> pdb=" O PHEII 446 " (cutoff:3.500A) Processing sheet with id=AP1, first strand: chain 'M' and resid 614 through 615 removed outlier: 3.873A pdb=" N SERII 586 " --> pdb=" O ILEII 628 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N PHEII 427 " --> pdb=" O THRII 423 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N THRII 423 " --> pdb=" O PHEII 427 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LEUII 405 " --> pdb=" O ALAII 445 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N TRPII 447 " --> pdb=" O HISII 403 " (cutoff:3.500A) removed outlier: 5.138A pdb=" N HISII 403 " --> pdb=" O TRPII 447 " (cutoff:3.500A) removed outlier: 6.337A pdb=" N VALII 449 " --> pdb=" O PROII 401 " (cutoff:3.500A) Processing sheet with id=AP2, first strand: chain 'N' and resid 32 through 35 removed outlier: 4.129A pdb=" N GLY N 33 " --> pdb=" O MET N 42 " (cutoff:3.500A) Processing sheet with id=AP3, first strand: chain 'N' and resid 331 through 332 Processing sheet with id=AP4, first strand: chain 'N' and resid 364 through 372 removed outlier: 3.586A pdb=" N TYR N 365 " --> pdb=" O PHE N 446 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N LYS N 440 " --> pdb=" O LEU N 371 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N PHE N 427 " --> pdb=" O THR N 423 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N THR N 423 " --> pdb=" O PHE N 427 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N LEU N 405 " --> pdb=" O ALA N 445 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N TRP N 447 " --> pdb=" O HIS N 403 " (cutoff:3.500A) removed outlier: 5.137A pdb=" N HIS N 403 " --> pdb=" O TRP N 447 " (cutoff:3.500A) removed outlier: 6.336A pdb=" N VAL N 449 " --> pdb=" O PRO N 401 " (cutoff:3.500A) Processing sheet with id=AP5, first strand: chain 'N' and resid 364 through 372 removed outlier: 3.586A pdb=" N TYR N 365 " --> pdb=" O PHE N 446 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N LYS N 440 " --> pdb=" O LEU N 371 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N SER N 586 " --> pdb=" O ILE N 628 " (cutoff:3.500A) Processing sheet with id=AP6, first strand: chain 'N' and resid 465 through 466 removed outlier: 3.566A pdb=" N PHE N 466 " --> pdb=" O LYS N 494 " (cutoff:3.500A) Processing sheet with id=AP7, first strand: chain 'N' and resid 511 through 515 removed outlier: 4.011A pdb=" N GLY N 513 " --> pdb=" O CYS N 560 " (cutoff:3.500A) removed outlier: 5.971A pdb=" N CYS N 555 " --> pdb=" O ILE N 551 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N ILE N 551 " --> pdb=" O CYS N 555 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N VAL N 557 " --> pdb=" O ALA N 549 " (cutoff:3.500A) Processing sheet with id=AP8, first strand: chain 'N' and resid 614 through 615 removed outlier: 3.873A pdb=" N SERHH 586 " --> pdb=" O ILEHH 628 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N LYSHH 440 " --> pdb=" O LEUHH 371 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYRHH 365 " --> pdb=" O PHEHH 446 " (cutoff:3.500A) Processing sheet with id=AP9, first strand: chain 'N' and resid 614 through 615 removed outlier: 3.873A pdb=" N SERHH 586 " --> pdb=" O ILEHH 628 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N PHEHH 427 " --> pdb=" O THRHH 423 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N THRHH 423 " --> pdb=" O PHEHH 427 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N LEUHH 405 " --> pdb=" O ALAHH 445 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N TRPHH 447 " --> pdb=" O HISHH 403 " (cutoff:3.500A) removed outlier: 5.137A pdb=" N HISHH 403 " --> pdb=" O TRPHH 447 " (cutoff:3.500A) removed outlier: 6.336A pdb=" N VALHH 449 " --> pdb=" O PROHH 401 " (cutoff:3.500A) Processing sheet with id=AQ1, first strand: chain 'O' and resid 32 through 35 removed outlier: 4.130A pdb=" N GLY O 33 " --> pdb=" O MET O 42 " (cutoff:3.500A) Processing sheet with id=AQ2, first strand: chain 'O' and resid 331 through 332 Processing sheet with id=AQ3, first strand: chain 'O' and resid 364 through 372 removed outlier: 3.586A pdb=" N TYR O 365 " --> pdb=" O PHE O 446 " (cutoff:3.500A) removed outlier: 6.542A pdb=" N LYS O 440 " --> pdb=" O LEU O 371 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N PHE O 427 " --> pdb=" O THR O 423 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N THR O 423 " --> pdb=" O PHE O 427 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N LEU O 405 " --> pdb=" O ALA O 445 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N TRP O 447 " --> pdb=" O HIS O 403 " (cutoff:3.500A) removed outlier: 5.137A pdb=" N HIS O 403 " --> pdb=" O TRP O 447 " (cutoff:3.500A) removed outlier: 6.337A pdb=" N VAL O 449 " --> pdb=" O PRO O 401 " (cutoff:3.500A) Processing sheet with id=AQ4, first strand: chain 'O' and resid 364 through 372 removed outlier: 3.586A pdb=" N TYR O 365 " --> pdb=" O PHE O 446 " (cutoff:3.500A) removed outlier: 6.542A pdb=" N LYS O 440 " --> pdb=" O LEU O 371 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N SER O 586 " --> pdb=" O ILE O 628 " (cutoff:3.500A) Processing sheet with id=AQ5, first strand: chain 'O' and resid 465 through 466 removed outlier: 3.566A pdb=" N PHE O 466 " --> pdb=" O LYS O 494 " (cutoff:3.500A) Processing sheet with id=AQ6, first strand: chain 'O' and resid 511 through 515 removed outlier: 4.011A pdb=" N GLY O 513 " --> pdb=" O CYS O 560 " (cutoff:3.500A) removed outlier: 5.971A pdb=" N CYS O 555 " --> pdb=" O ILE O 551 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N ILE O 551 " --> pdb=" O CYS O 555 " (cutoff:3.500A) removed outlier: 4.982A pdb=" N VAL O 557 " --> pdb=" O ALA O 549 " (cutoff:3.500A) Processing sheet with id=AQ7, first strand: chain 'O' and resid 614 through 615 removed outlier: 3.874A pdb=" N SERGG 586 " --> pdb=" O ILEGG 628 " (cutoff:3.500A) removed outlier: 6.542A pdb=" N LYSGG 440 " --> pdb=" O LEUGG 371 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYRGG 365 " --> pdb=" O PHEGG 446 " (cutoff:3.500A) Processing sheet with id=AQ8, first strand: chain 'O' and resid 614 through 615 removed outlier: 3.874A pdb=" N SERGG 586 " --> pdb=" O ILEGG 628 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N PHEGG 427 " --> pdb=" O THRGG 423 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N THRGG 423 " --> pdb=" O PHEGG 427 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N LEUGG 405 " --> pdb=" O ALAGG 445 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N TRPGG 447 " --> pdb=" O HISGG 403 " (cutoff:3.500A) removed outlier: 5.138A pdb=" N HISGG 403 " --> pdb=" O TRPGG 447 " (cutoff:3.500A) removed outlier: 6.337A pdb=" N VALGG 449 " --> pdb=" O PROGG 401 " (cutoff:3.500A) Processing sheet with id=AQ9, first strand: chain 'P' and resid 32 through 35 removed outlier: 4.129A pdb=" N GLY P 33 " --> pdb=" O MET P 42 " (cutoff:3.500A) Processing sheet with id=AR1, first strand: chain 'P' and resid 331 through 332 Processing sheet with id=AR2, first strand: chain 'P' and resid 364 through 372 removed outlier: 3.587A pdb=" N TYR P 365 " --> pdb=" O PHE P 446 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N LYS P 440 " --> pdb=" O LEU P 371 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N PHE P 427 " --> pdb=" O THR P 423 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N THR P 423 " --> pdb=" O PHE P 427 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LEU P 405 " --> pdb=" O ALA P 445 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N TRP P 447 " --> pdb=" O HIS P 403 " (cutoff:3.500A) removed outlier: 5.137A pdb=" N HIS P 403 " --> pdb=" O TRP P 447 " (cutoff:3.500A) removed outlier: 6.337A pdb=" N VAL P 449 " --> pdb=" O PRO P 401 " (cutoff:3.500A) Processing sheet with id=AR3, first strand: chain 'P' and resid 364 through 372 removed outlier: 3.587A pdb=" N TYR P 365 " --> pdb=" O PHE P 446 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N LYS P 440 " --> pdb=" O LEU P 371 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N SER P 586 " --> pdb=" O ILE P 628 " (cutoff:3.500A) Processing sheet with id=AR4, first strand: chain 'P' and resid 465 through 466 removed outlier: 3.567A pdb=" N PHE P 466 " --> pdb=" O LYS P 494 " (cutoff:3.500A) Processing sheet with id=AR5, first strand: chain 'P' and resid 511 through 515 removed outlier: 4.012A pdb=" N GLY P 513 " --> pdb=" O CYS P 560 " (cutoff:3.500A) removed outlier: 5.971A pdb=" N CYS P 555 " --> pdb=" O ILE P 551 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N ILE P 551 " --> pdb=" O CYS P 555 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N VAL P 557 " --> pdb=" O ALA P 549 " (cutoff:3.500A) Processing sheet with id=AR6, first strand: chain 'P' and resid 614 through 615 removed outlier: 3.874A pdb=" N SERFF 586 " --> pdb=" O ILEFF 628 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N LYSFF 440 " --> pdb=" O LEUFF 371 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYRFF 365 " --> pdb=" O PHEFF 446 " (cutoff:3.500A) Processing sheet with id=AR7, first strand: chain 'P' and resid 614 through 615 removed outlier: 3.874A pdb=" N SERFF 586 " --> pdb=" O ILEFF 628 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N PHEFF 427 " --> pdb=" O THRFF 423 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N THRFF 423 " --> pdb=" O PHEFF 427 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N LEUFF 405 " --> pdb=" O ALAFF 445 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N TRPFF 447 " --> pdb=" O HISFF 403 " (cutoff:3.500A) removed outlier: 5.137A pdb=" N HISFF 403 " --> pdb=" O TRPFF 447 " (cutoff:3.500A) removed outlier: 6.337A pdb=" N VALFF 449 " --> pdb=" O PROFF 401 " (cutoff:3.500A) Processing sheet with id=AR8, first strand: chain 'AA' and resid 32 through 35 removed outlier: 4.130A pdb=" N GLYAA 33 " --> pdb=" O METAA 42 " (cutoff:3.500A) Processing sheet with id=AR9, first strand: chain 'BB' and resid 83 through 84 removed outlier: 6.686A pdb=" N ALABB 194 " --> pdb=" O VALBB 139 " (cutoff:3.500A) removed outlier: 4.627A pdb=" N THRBB 141 " --> pdb=" O VALBB 192 " (cutoff:3.500A) removed outlier: 6.696A pdb=" N VALBB 192 " --> pdb=" O THRBB 141 " (cutoff:3.500A) removed outlier: 4.730A pdb=" N LYSBB 143 " --> pdb=" O THRBB 190 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N THRBB 190 " --> pdb=" O LYSBB 143 " (cutoff:3.500A) removed outlier: 5.408A pdb=" N THRBB 189 " --> pdb=" O LEUBB 291 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEUBB 291 " --> pdb=" O THRBB 189 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ASPBB 287 " --> pdb=" O ASPBB 193 " (cutoff:3.500A) removed outlier: 6.530A pdb=" N GLYBB 195 " --> pdb=" O ALABB 285 " (cutoff:3.500A) removed outlier: 4.966A pdb=" N ALABB 285 " --> pdb=" O GLYBB 195 " (cutoff:3.500A) Processing sheet with id=AS1, first strand: chain 'BB' and resid 284 through 292 removed outlier: 4.966A pdb=" N ALABB 285 " --> pdb=" O GLYBB 195 " (cutoff:3.500A) removed outlier: 6.530A pdb=" N GLYBB 195 " --> pdb=" O ALABB 285 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ASPBB 287 " --> pdb=" O ASPBB 193 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEUBB 291 " --> pdb=" O THRBB 189 " (cutoff:3.500A) removed outlier: 5.408A pdb=" N THRBB 189 " --> pdb=" O LEUBB 291 " (cutoff:3.500A) removed outlier: 6.103A pdb=" N PHECC 68 " --> pdb=" O ILECC 144 " (cutoff:3.500A) removed outlier: 5.188A pdb=" N ILECC 144 " --> pdb=" O PHECC 68 " (cutoff:3.500A) removed outlier: 7.136A pdb=" N ILECC 70 " --> pdb=" O VALCC 142 " (cutoff:3.500A) removed outlier: 5.650A pdb=" N VALCC 142 " --> pdb=" O ILECC 70 " (cutoff:3.500A) removed outlier: 6.229A pdb=" N GLNCC 72 " --> pdb=" O TYRCC 140 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N TYRCC 140 " --> pdb=" O GLNCC 72 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N GLUCC 78 " --> pdb=" O GLNCC 134 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N GLNCC 134 " --> pdb=" O GLUCC 78 " (cutoff:3.500A) Processing sheet with id=AS2, first strand: chain 'CC' and resid 83 through 84 removed outlier: 6.686A pdb=" N ALACC 194 " --> pdb=" O VALCC 139 " (cutoff:3.500A) removed outlier: 4.627A pdb=" N THRCC 141 " --> pdb=" O VALCC 192 " (cutoff:3.500A) removed outlier: 6.696A pdb=" N VALCC 192 " --> pdb=" O THRCC 141 " (cutoff:3.500A) removed outlier: 4.730A pdb=" N LYSCC 143 " --> pdb=" O THRCC 190 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N THRCC 190 " --> pdb=" O LYSCC 143 " (cutoff:3.500A) removed outlier: 5.407A pdb=" N THRCC 189 " --> pdb=" O LEUCC 291 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEUCC 291 " --> pdb=" O THRCC 189 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ASPCC 287 " --> pdb=" O ASPCC 193 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N GLYCC 195 " --> pdb=" O ALACC 285 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N ALACC 285 " --> pdb=" O GLYCC 195 " (cutoff:3.500A) Processing sheet with id=AS3, first strand: chain 'CC' and resid 284 through 292 removed outlier: 4.965A pdb=" N ALACC 285 " --> pdb=" O GLYCC 195 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N GLYCC 195 " --> pdb=" O ALACC 285 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ASPCC 287 " --> pdb=" O ASPCC 193 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEUCC 291 " --> pdb=" O THRCC 189 " (cutoff:3.500A) removed outlier: 5.407A pdb=" N THRCC 189 " --> pdb=" O LEUCC 291 " (cutoff:3.500A) removed outlier: 6.104A pdb=" N PHEDD 68 " --> pdb=" O ILEDD 144 " (cutoff:3.500A) removed outlier: 5.189A pdb=" N ILEDD 144 " --> pdb=" O PHEDD 68 " (cutoff:3.500A) removed outlier: 7.136A pdb=" N ILEDD 70 " --> pdb=" O VALDD 142 " (cutoff:3.500A) removed outlier: 5.649A pdb=" N VALDD 142 " --> pdb=" O ILEDD 70 " (cutoff:3.500A) removed outlier: 6.229A pdb=" N GLNDD 72 " --> pdb=" O TYRDD 140 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N TYRDD 140 " --> pdb=" O GLNDD 72 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N GLUDD 78 " --> pdb=" O GLNDD 134 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N GLNDD 134 " --> pdb=" O GLUDD 78 " (cutoff:3.500A) Processing sheet with id=AS4, first strand: chain 'DD' and resid 83 through 84 removed outlier: 6.686A pdb=" N ALADD 194 " --> pdb=" O VALDD 139 " (cutoff:3.500A) removed outlier: 4.627A pdb=" N THRDD 141 " --> pdb=" O VALDD 192 " (cutoff:3.500A) removed outlier: 6.696A pdb=" N VALDD 192 " --> pdb=" O THRDD 141 " (cutoff:3.500A) removed outlier: 4.730A pdb=" N LYSDD 143 " --> pdb=" O THRDD 190 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N THRDD 190 " --> pdb=" O LYSDD 143 " (cutoff:3.500A) removed outlier: 5.407A pdb=" N THRDD 189 " --> pdb=" O LEUDD 291 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEUDD 291 " --> pdb=" O THRDD 189 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ASPDD 287 " --> pdb=" O ASPDD 193 " (cutoff:3.500A) removed outlier: 6.530A pdb=" N GLYDD 195 " --> pdb=" O ALADD 285 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N ALADD 285 " --> pdb=" O GLYDD 195 " (cutoff:3.500A) Processing sheet with id=AS5, first strand: chain 'DD' and resid 284 through 292 removed outlier: 4.965A pdb=" N ALADD 285 " --> pdb=" O GLYDD 195 " (cutoff:3.500A) removed outlier: 6.530A pdb=" N GLYDD 195 " --> pdb=" O ALADD 285 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ASPDD 287 " --> pdb=" O ASPDD 193 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEUDD 291 " --> pdb=" O THRDD 189 " (cutoff:3.500A) removed outlier: 5.407A pdb=" N THRDD 189 " --> pdb=" O LEUDD 291 " (cutoff:3.500A) removed outlier: 6.103A pdb=" N PHEEE 68 " --> pdb=" O ILEEE 144 " (cutoff:3.500A) removed outlier: 5.190A pdb=" N ILEEE 144 " --> pdb=" O PHEEE 68 " (cutoff:3.500A) removed outlier: 7.136A pdb=" N ILEEE 70 " --> pdb=" O VALEE 142 " (cutoff:3.500A) removed outlier: 5.649A pdb=" N VALEE 142 " --> pdb=" O ILEEE 70 " (cutoff:3.500A) removed outlier: 6.229A pdb=" N GLNEE 72 " --> pdb=" O TYREE 140 " (cutoff:3.500A) removed outlier: 4.610A pdb=" N TYREE 140 " --> pdb=" O GLNEE 72 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N GLUEE 78 " --> pdb=" O GLNEE 134 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N GLNEE 134 " --> pdb=" O GLUEE 78 " (cutoff:3.500A) Processing sheet with id=AS6, first strand: chain 'EE' and resid 83 through 84 removed outlier: 6.686A pdb=" N ALAEE 194 " --> pdb=" O VALEE 139 " (cutoff:3.500A) removed outlier: 4.627A pdb=" N THREE 141 " --> pdb=" O VALEE 192 " (cutoff:3.500A) removed outlier: 6.695A pdb=" N VALEE 192 " --> pdb=" O THREE 141 " (cutoff:3.500A) removed outlier: 4.730A pdb=" N LYSEE 143 " --> pdb=" O THREE 190 " (cutoff:3.500A) removed outlier: 8.284A pdb=" N THREE 190 " --> pdb=" O LYSEE 143 " (cutoff:3.500A) removed outlier: 5.408A pdb=" N THREE 189 " --> pdb=" O LEUEE 291 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEUEE 291 " --> pdb=" O THREE 189 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ASPEE 287 " --> pdb=" O ASPEE 193 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N GLYEE 195 " --> pdb=" O ALAEE 285 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N ALAEE 285 " --> pdb=" O GLYEE 195 " (cutoff:3.500A) Processing sheet with id=AS7, first strand: chain 'EE' and resid 284 through 292 removed outlier: 4.965A pdb=" N ALAEE 285 " --> pdb=" O GLYEE 195 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N GLYEE 195 " --> pdb=" O ALAEE 285 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ASPEE 287 " --> pdb=" O ASPEE 193 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEUEE 291 " --> pdb=" O THREE 189 " (cutoff:3.500A) removed outlier: 5.408A pdb=" N THREE 189 " --> pdb=" O LEUEE 291 " (cutoff:3.500A) removed outlier: 6.103A pdb=" N PHEFF 68 " --> pdb=" O ILEFF 144 " (cutoff:3.500A) removed outlier: 5.189A pdb=" N ILEFF 144 " --> pdb=" O PHEFF 68 " (cutoff:3.500A) removed outlier: 7.135A pdb=" N ILEFF 70 " --> pdb=" O VALFF 142 " (cutoff:3.500A) removed outlier: 5.650A pdb=" N VALFF 142 " --> pdb=" O ILEFF 70 " (cutoff:3.500A) removed outlier: 6.228A pdb=" N GLNFF 72 " --> pdb=" O TYRFF 140 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N TYRFF 140 " --> pdb=" O GLNFF 72 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N GLUFF 78 " --> pdb=" O GLNFF 134 " (cutoff:3.500A) removed outlier: 6.025A pdb=" N GLNFF 134 " --> pdb=" O GLUFF 78 " (cutoff:3.500A) Processing sheet with id=AS8, first strand: chain 'FF' and resid 83 through 84 removed outlier: 6.686A pdb=" N ALAFF 194 " --> pdb=" O VALFF 139 " (cutoff:3.500A) removed outlier: 4.627A pdb=" N THRFF 141 " --> pdb=" O VALFF 192 " (cutoff:3.500A) removed outlier: 6.695A pdb=" N VALFF 192 " --> pdb=" O THRFF 141 " (cutoff:3.500A) removed outlier: 4.729A pdb=" N LYSFF 143 " --> pdb=" O THRFF 190 " (cutoff:3.500A) removed outlier: 8.284A pdb=" N THRFF 190 " --> pdb=" O LYSFF 143 " (cutoff:3.500A) removed outlier: 5.407A pdb=" N THRFF 189 " --> pdb=" O LEUFF 291 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEUFF 291 " --> pdb=" O THRFF 189 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ASPFF 287 " --> pdb=" O ASPFF 193 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N GLYFF 195 " --> pdb=" O ALAFF 285 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N ALAFF 285 " --> pdb=" O GLYFF 195 " (cutoff:3.500A) Processing sheet with id=AS9, first strand: chain 'FF' and resid 284 through 292 removed outlier: 4.965A pdb=" N ALAFF 285 " --> pdb=" O GLYFF 195 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N GLYFF 195 " --> pdb=" O ALAFF 285 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ASPFF 287 " --> pdb=" O ASPFF 193 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEUFF 291 " --> pdb=" O THRFF 189 " (cutoff:3.500A) removed outlier: 5.407A pdb=" N THRFF 189 " --> pdb=" O LEUFF 291 " (cutoff:3.500A) removed outlier: 6.103A pdb=" N PHEGG 68 " --> pdb=" O ILEGG 144 " (cutoff:3.500A) removed outlier: 5.189A pdb=" N ILEGG 144 " --> pdb=" O PHEGG 68 " (cutoff:3.500A) removed outlier: 7.136A pdb=" N ILEGG 70 " --> pdb=" O VALGG 142 " (cutoff:3.500A) removed outlier: 5.649A pdb=" N VALGG 142 " --> pdb=" O ILEGG 70 " (cutoff:3.500A) removed outlier: 6.229A pdb=" N GLNGG 72 " --> pdb=" O TYRGG 140 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N TYRGG 140 " --> pdb=" O GLNGG 72 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N GLUGG 78 " --> pdb=" O GLNGG 134 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N GLNGG 134 " --> pdb=" O GLUGG 78 " (cutoff:3.500A) Processing sheet with id=AT1, first strand: chain 'GG' and resid 83 through 84 removed outlier: 6.686A pdb=" N ALAGG 194 " --> pdb=" O VALGG 139 " (cutoff:3.500A) removed outlier: 4.627A pdb=" N THRGG 141 " --> pdb=" O VALGG 192 " (cutoff:3.500A) removed outlier: 6.696A pdb=" N VALGG 192 " --> pdb=" O THRGG 141 " (cutoff:3.500A) removed outlier: 4.729A pdb=" N LYSGG 143 " --> pdb=" O THRGG 190 " (cutoff:3.500A) removed outlier: 8.284A pdb=" N THRGG 190 " --> pdb=" O LYSGG 143 " (cutoff:3.500A) removed outlier: 5.408A pdb=" N THRGG 189 " --> pdb=" O LEUGG 291 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEUGG 291 " --> pdb=" O THRGG 189 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ASPGG 287 " --> pdb=" O ASPGG 193 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N GLYGG 195 " --> pdb=" O ALAGG 285 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N ALAGG 285 " --> pdb=" O GLYGG 195 " (cutoff:3.500A) Processing sheet with id=AT2, first strand: chain 'GG' and resid 284 through 292 removed outlier: 4.965A pdb=" N ALAGG 285 " --> pdb=" O GLYGG 195 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N GLYGG 195 " --> pdb=" O ALAGG 285 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ASPGG 287 " --> pdb=" O ASPGG 193 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEUGG 291 " --> pdb=" O THRGG 189 " (cutoff:3.500A) removed outlier: 5.408A pdb=" N THRGG 189 " --> pdb=" O LEUGG 291 " (cutoff:3.500A) removed outlier: 6.102A pdb=" N PHEHH 68 " --> pdb=" O ILEHH 144 " (cutoff:3.500A) removed outlier: 5.189A pdb=" N ILEHH 144 " --> pdb=" O PHEHH 68 " (cutoff:3.500A) removed outlier: 7.135A pdb=" N ILEHH 70 " --> pdb=" O VALHH 142 " (cutoff:3.500A) removed outlier: 5.650A pdb=" N VALHH 142 " --> pdb=" O ILEHH 70 " (cutoff:3.500A) removed outlier: 6.229A pdb=" N GLNHH 72 " --> pdb=" O TYRHH 140 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N TYRHH 140 " --> pdb=" O GLNHH 72 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N GLUHH 78 " --> pdb=" O GLNHH 134 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N GLNHH 134 " --> pdb=" O GLUHH 78 " (cutoff:3.500A) Processing sheet with id=AT3, first strand: chain 'HH' and resid 83 through 84 removed outlier: 6.685A pdb=" N ALAHH 194 " --> pdb=" O VALHH 139 " (cutoff:3.500A) removed outlier: 4.627A pdb=" N THRHH 141 " --> pdb=" O VALHH 192 " (cutoff:3.500A) removed outlier: 6.696A pdb=" N VALHH 192 " --> pdb=" O THRHH 141 " (cutoff:3.500A) removed outlier: 4.730A pdb=" N LYSHH 143 " --> pdb=" O THRHH 190 " (cutoff:3.500A) removed outlier: 8.284A pdb=" N THRHH 190 " --> pdb=" O LYSHH 143 " (cutoff:3.500A) removed outlier: 5.408A pdb=" N THRHH 189 " --> pdb=" O LEUHH 291 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEUHH 291 " --> pdb=" O THRHH 189 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ASPHH 287 " --> pdb=" O ASPHH 193 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N GLYHH 195 " --> pdb=" O ALAHH 285 " (cutoff:3.500A) removed outlier: 4.966A pdb=" N ALAHH 285 " --> pdb=" O GLYHH 195 " (cutoff:3.500A) Processing sheet with id=AT4, first strand: chain 'HH' and resid 284 through 292 removed outlier: 4.966A pdb=" N ALAHH 285 " --> pdb=" O GLYHH 195 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N GLYHH 195 " --> pdb=" O ALAHH 285 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ASPHH 287 " --> pdb=" O ASPHH 193 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEUHH 291 " --> pdb=" O THRHH 189 " (cutoff:3.500A) removed outlier: 5.408A pdb=" N THRHH 189 " --> pdb=" O LEUHH 291 " (cutoff:3.500A) removed outlier: 6.104A pdb=" N PHEII 68 " --> pdb=" O ILEII 144 " (cutoff:3.500A) removed outlier: 5.189A pdb=" N ILEII 144 " --> pdb=" O PHEII 68 " (cutoff:3.500A) removed outlier: 7.135A pdb=" N ILEII 70 " --> pdb=" O VALII 142 " (cutoff:3.500A) removed outlier: 5.650A pdb=" N VALII 142 " --> pdb=" O ILEII 70 " (cutoff:3.500A) removed outlier: 6.228A pdb=" N GLNII 72 " --> pdb=" O TYRII 140 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N TYRII 140 " --> pdb=" O GLNII 72 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N GLUII 78 " --> pdb=" O GLNII 134 " (cutoff:3.500A) removed outlier: 6.025A pdb=" N GLNII 134 " --> pdb=" O GLUII 78 " (cutoff:3.500A) Processing sheet with id=AT5, first strand: chain 'II' and resid 83 through 84 removed outlier: 6.685A pdb=" N ALAII 194 " --> pdb=" O VALII 139 " (cutoff:3.500A) removed outlier: 4.627A pdb=" N THRII 141 " --> pdb=" O VALII 192 " (cutoff:3.500A) removed outlier: 6.696A pdb=" N VALII 192 " --> pdb=" O THRII 141 " (cutoff:3.500A) removed outlier: 4.730A pdb=" N LYSII 143 " --> pdb=" O THRII 190 " (cutoff:3.500A) removed outlier: 8.284A pdb=" N THRII 190 " --> pdb=" O LYSII 143 " (cutoff:3.500A) removed outlier: 5.407A pdb=" N THRII 189 " --> pdb=" O LEUII 291 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEUII 291 " --> pdb=" O THRII 189 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ASPII 287 " --> pdb=" O ASPII 193 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N GLYII 195 " --> pdb=" O ALAII 285 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N ALAII 285 " --> pdb=" O GLYII 195 " (cutoff:3.500A) Processing sheet with id=AT6, first strand: chain 'II' and resid 284 through 292 removed outlier: 4.965A pdb=" N ALAII 285 " --> pdb=" O GLYII 195 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N GLYII 195 " --> pdb=" O ALAII 285 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ASPII 287 " --> pdb=" O ASPII 193 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEUII 291 " --> pdb=" O THRII 189 " (cutoff:3.500A) removed outlier: 5.407A pdb=" N THRII 189 " --> pdb=" O LEUII 291 " (cutoff:3.500A) removed outlier: 6.103A pdb=" N PHEJJ 68 " --> pdb=" O ILEJJ 144 " (cutoff:3.500A) removed outlier: 5.189A pdb=" N ILEJJ 144 " --> pdb=" O PHEJJ 68 " (cutoff:3.500A) removed outlier: 7.135A pdb=" N ILEJJ 70 " --> pdb=" O VALJJ 142 " (cutoff:3.500A) removed outlier: 5.649A pdb=" N VALJJ 142 " --> pdb=" O ILEJJ 70 " (cutoff:3.500A) removed outlier: 6.229A pdb=" N GLNJJ 72 " --> pdb=" O TYRJJ 140 " (cutoff:3.500A) removed outlier: 4.612A pdb=" N TYRJJ 140 " --> pdb=" O GLNJJ 72 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N GLUJJ 78 " --> pdb=" O GLNJJ 134 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N GLNJJ 134 " --> pdb=" O GLUJJ 78 " (cutoff:3.500A) Processing sheet with id=AT7, first strand: chain 'JJ' and resid 83 through 84 removed outlier: 6.686A pdb=" N ALAJJ 194 " --> pdb=" O VALJJ 139 " (cutoff:3.500A) removed outlier: 4.627A pdb=" N THRJJ 141 " --> pdb=" O VALJJ 192 " (cutoff:3.500A) removed outlier: 6.695A pdb=" N VALJJ 192 " --> pdb=" O THRJJ 141 " (cutoff:3.500A) removed outlier: 4.730A pdb=" N LYSJJ 143 " --> pdb=" O THRJJ 190 " (cutoff:3.500A) removed outlier: 8.284A pdb=" N THRJJ 190 " --> pdb=" O LYSJJ 143 " (cutoff:3.500A) removed outlier: 5.408A pdb=" N THRJJ 189 " --> pdb=" O LEUJJ 291 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEUJJ 291 " --> pdb=" O THRJJ 189 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ASPJJ 287 " --> pdb=" O ASPJJ 193 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N GLYJJ 195 " --> pdb=" O ALAJJ 285 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N ALAJJ 285 " --> pdb=" O GLYJJ 195 " (cutoff:3.500A) Processing sheet with id=AT8, first strand: chain 'JJ' and resid 284 through 292 removed outlier: 4.965A pdb=" N ALAJJ 285 " --> pdb=" O GLYJJ 195 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N GLYJJ 195 " --> pdb=" O ALAJJ 285 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ASPJJ 287 " --> pdb=" O ASPJJ 193 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEUJJ 291 " --> pdb=" O THRJJ 189 " (cutoff:3.500A) removed outlier: 5.408A pdb=" N THRJJ 189 " --> pdb=" O LEUJJ 291 " (cutoff:3.500A) removed outlier: 6.103A pdb=" N PHEKK 68 " --> pdb=" O ILEKK 144 " (cutoff:3.500A) removed outlier: 5.189A pdb=" N ILEKK 144 " --> pdb=" O PHEKK 68 " (cutoff:3.500A) removed outlier: 7.135A pdb=" N ILEKK 70 " --> pdb=" O VALKK 142 " (cutoff:3.500A) removed outlier: 5.650A pdb=" N VALKK 142 " --> pdb=" O ILEKK 70 " (cutoff:3.500A) removed outlier: 6.229A pdb=" N GLNKK 72 " --> pdb=" O TYRKK 140 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N TYRKK 140 " --> pdb=" O GLNKK 72 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N GLUKK 78 " --> pdb=" O GLNKK 134 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N GLNKK 134 " --> pdb=" O GLUKK 78 " (cutoff:3.500A) Processing sheet with id=AT9, first strand: chain 'KK' and resid 83 through 84 removed outlier: 6.686A pdb=" N ALAKK 194 " --> pdb=" O VALKK 139 " (cutoff:3.500A) removed outlier: 4.627A pdb=" N THRKK 141 " --> pdb=" O VALKK 192 " (cutoff:3.500A) removed outlier: 6.696A pdb=" N VALKK 192 " --> pdb=" O THRKK 141 " (cutoff:3.500A) removed outlier: 4.730A pdb=" N LYSKK 143 " --> pdb=" O THRKK 190 " (cutoff:3.500A) removed outlier: 8.284A pdb=" N THRKK 190 " --> pdb=" O LYSKK 143 " (cutoff:3.500A) removed outlier: 5.407A pdb=" N THRKK 189 " --> pdb=" O LEUKK 291 " (cutoff:3.500A) removed outlier: 6.554A pdb=" N LEUKK 291 " --> pdb=" O THRKK 189 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ASPKK 287 " --> pdb=" O ASPKK 193 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N GLYKK 195 " --> pdb=" O ALAKK 285 " (cutoff:3.500A) removed outlier: 4.964A pdb=" N ALAKK 285 " --> pdb=" O GLYKK 195 " (cutoff:3.500A) Processing sheet with id=AU1, first strand: chain 'KK' and resid 284 through 292 removed outlier: 4.964A pdb=" N ALAKK 285 " --> pdb=" O GLYKK 195 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N GLYKK 195 " --> pdb=" O ALAKK 285 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ASPKK 287 " --> pdb=" O ASPKK 193 " (cutoff:3.500A) removed outlier: 6.554A pdb=" N LEUKK 291 " --> pdb=" O THRKK 189 " (cutoff:3.500A) removed outlier: 5.407A pdb=" N THRKK 189 " --> pdb=" O LEUKK 291 " (cutoff:3.500A) removed outlier: 6.103A pdb=" N PHELL 68 " --> pdb=" O ILELL 144 " (cutoff:3.500A) removed outlier: 5.188A pdb=" N ILELL 144 " --> pdb=" O PHELL 68 " (cutoff:3.500A) removed outlier: 7.136A pdb=" N ILELL 70 " --> pdb=" O VALLL 142 " (cutoff:3.500A) removed outlier: 5.650A pdb=" N VALLL 142 " --> pdb=" O ILELL 70 " (cutoff:3.500A) removed outlier: 6.229A pdb=" N GLNLL 72 " --> pdb=" O TYRLL 140 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N TYRLL 140 " --> pdb=" O GLNLL 72 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N GLULL 78 " --> pdb=" O GLNLL 134 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N GLNLL 134 " --> pdb=" O GLULL 78 " (cutoff:3.500A) Processing sheet with id=AU2, first strand: chain 'LL' and resid 83 through 84 removed outlier: 6.686A pdb=" N ALALL 194 " --> pdb=" O VALLL 139 " (cutoff:3.500A) removed outlier: 4.628A pdb=" N THRLL 141 " --> pdb=" O VALLL 192 " (cutoff:3.500A) removed outlier: 6.695A pdb=" N VALLL 192 " --> pdb=" O THRLL 141 " (cutoff:3.500A) removed outlier: 4.729A pdb=" N LYSLL 143 " --> pdb=" O THRLL 190 " (cutoff:3.500A) removed outlier: 8.284A pdb=" N THRLL 190 " --> pdb=" O LYSLL 143 " (cutoff:3.500A) removed outlier: 5.408A pdb=" N THRLL 189 " --> pdb=" O LEULL 291 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEULL 291 " --> pdb=" O THRLL 189 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ASPLL 287 " --> pdb=" O ASPLL 193 " (cutoff:3.500A) removed outlier: 6.530A pdb=" N GLYLL 195 " --> pdb=" O ALALL 285 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N ALALL 285 " --> pdb=" O GLYLL 195 " (cutoff:3.500A) Processing sheet with id=AU3, first strand: chain 'LL' and resid 284 through 292 removed outlier: 4.965A pdb=" N ALALL 285 " --> pdb=" O GLYLL 195 " (cutoff:3.500A) removed outlier: 6.530A pdb=" N GLYLL 195 " --> pdb=" O ALALL 285 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ASPLL 287 " --> pdb=" O ASPLL 193 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEULL 291 " --> pdb=" O THRLL 189 " (cutoff:3.500A) removed outlier: 5.408A pdb=" N THRLL 189 " --> pdb=" O LEULL 291 " (cutoff:3.500A) removed outlier: 6.103A pdb=" N PHEMM 68 " --> pdb=" O ILEMM 144 " (cutoff:3.500A) removed outlier: 5.189A pdb=" N ILEMM 144 " --> pdb=" O PHEMM 68 " (cutoff:3.500A) removed outlier: 7.136A pdb=" N ILEMM 70 " --> pdb=" O VALMM 142 " (cutoff:3.500A) removed outlier: 5.649A pdb=" N VALMM 142 " --> pdb=" O ILEMM 70 " (cutoff:3.500A) removed outlier: 6.229A pdb=" N GLNMM 72 " --> pdb=" O TYRMM 140 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N TYRMM 140 " --> pdb=" O GLNMM 72 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N GLUMM 78 " --> pdb=" O GLNMM 134 " (cutoff:3.500A) removed outlier: 6.025A pdb=" N GLNMM 134 " --> pdb=" O GLUMM 78 " (cutoff:3.500A) Processing sheet with id=AU4, first strand: chain 'MM' and resid 83 through 84 removed outlier: 6.686A pdb=" N ALAMM 194 " --> pdb=" O VALMM 139 " (cutoff:3.500A) removed outlier: 4.627A pdb=" N THRMM 141 " --> pdb=" O VALMM 192 " (cutoff:3.500A) removed outlier: 6.695A pdb=" N VALMM 192 " --> pdb=" O THRMM 141 " (cutoff:3.500A) removed outlier: 4.729A pdb=" N LYSMM 143 " --> pdb=" O THRMM 190 " (cutoff:3.500A) removed outlier: 8.284A pdb=" N THRMM 190 " --> pdb=" O LYSMM 143 " (cutoff:3.500A) removed outlier: 5.408A pdb=" N THRMM 189 " --> pdb=" O LEUMM 291 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEUMM 291 " --> pdb=" O THRMM 189 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ASPMM 287 " --> pdb=" O ASPMM 193 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N GLYMM 195 " --> pdb=" O ALAMM 285 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N ALAMM 285 " --> pdb=" O GLYMM 195 " (cutoff:3.500A) Processing sheet with id=AU5, first strand: chain 'MM' and resid 284 through 292 removed outlier: 4.965A pdb=" N ALAMM 285 " --> pdb=" O GLYMM 195 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N GLYMM 195 " --> pdb=" O ALAMM 285 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ASPMM 287 " --> pdb=" O ASPMM 193 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEUMM 291 " --> pdb=" O THRMM 189 " (cutoff:3.500A) removed outlier: 5.408A pdb=" N THRMM 189 " --> pdb=" O LEUMM 291 " (cutoff:3.500A) removed outlier: 6.103A pdb=" N PHENN 68 " --> pdb=" O ILENN 144 " (cutoff:3.500A) removed outlier: 5.190A pdb=" N ILENN 144 " --> pdb=" O PHENN 68 " (cutoff:3.500A) removed outlier: 7.136A pdb=" N ILENN 70 " --> pdb=" O VALNN 142 " (cutoff:3.500A) removed outlier: 5.649A pdb=" N VALNN 142 " --> pdb=" O ILENN 70 " (cutoff:3.500A) removed outlier: 6.229A pdb=" N GLNNN 72 " --> pdb=" O TYRNN 140 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N TYRNN 140 " --> pdb=" O GLNNN 72 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N GLUNN 78 " --> pdb=" O GLNNN 134 " (cutoff:3.500A) removed outlier: 6.025A pdb=" N GLNNN 134 " --> pdb=" O GLUNN 78 " (cutoff:3.500A) Processing sheet with id=AU6, first strand: chain 'NN' and resid 83 through 84 removed outlier: 6.685A pdb=" N ALANN 194 " --> pdb=" O VALNN 139 " (cutoff:3.500A) removed outlier: 4.627A pdb=" N THRNN 141 " --> pdb=" O VALNN 192 " (cutoff:3.500A) removed outlier: 6.695A pdb=" N VALNN 192 " --> pdb=" O THRNN 141 " (cutoff:3.500A) removed outlier: 4.730A pdb=" N LYSNN 143 " --> pdb=" O THRNN 190 " (cutoff:3.500A) removed outlier: 8.284A pdb=" N THRNN 190 " --> pdb=" O LYSNN 143 " (cutoff:3.500A) removed outlier: 5.407A pdb=" N THRNN 189 " --> pdb=" O LEUNN 291 " (cutoff:3.500A) removed outlier: 6.554A pdb=" N LEUNN 291 " --> pdb=" O THRNN 189 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ASPNN 287 " --> pdb=" O ASPNN 193 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N GLYNN 195 " --> pdb=" O ALANN 285 " (cutoff:3.500A) removed outlier: 4.966A pdb=" N ALANN 285 " --> pdb=" O GLYNN 195 " (cutoff:3.500A) Processing sheet with id=AU7, first strand: chain 'NN' and resid 284 through 292 removed outlier: 4.966A pdb=" N ALANN 285 " --> pdb=" O GLYNN 195 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N GLYNN 195 " --> pdb=" O ALANN 285 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ASPNN 287 " --> pdb=" O ASPNN 193 " (cutoff:3.500A) removed outlier: 6.554A pdb=" N LEUNN 291 " --> pdb=" O THRNN 189 " (cutoff:3.500A) removed outlier: 5.407A pdb=" N THRNN 189 " --> pdb=" O LEUNN 291 " (cutoff:3.500A) removed outlier: 6.103A pdb=" N PHEOO 68 " --> pdb=" O ILEOO 144 " (cutoff:3.500A) removed outlier: 5.188A pdb=" N ILEOO 144 " --> pdb=" O PHEOO 68 " (cutoff:3.500A) removed outlier: 7.136A pdb=" N ILEOO 70 " --> pdb=" O VALOO 142 " (cutoff:3.500A) removed outlier: 5.650A pdb=" N VALOO 142 " --> pdb=" O ILEOO 70 " (cutoff:3.500A) removed outlier: 6.229A pdb=" N GLNOO 72 " --> pdb=" O TYROO 140 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N TYROO 140 " --> pdb=" O GLNOO 72 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N GLUOO 78 " --> pdb=" O GLNOO 134 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N GLNOO 134 " --> pdb=" O GLUOO 78 " (cutoff:3.500A) Processing sheet with id=AU8, first strand: chain 'OO' and resid 83 through 84 removed outlier: 6.686A pdb=" N ALAOO 194 " --> pdb=" O VALOO 139 " (cutoff:3.500A) removed outlier: 4.626A pdb=" N THROO 141 " --> pdb=" O VALOO 192 " (cutoff:3.500A) removed outlier: 6.695A pdb=" N VALOO 192 " --> pdb=" O THROO 141 " (cutoff:3.500A) removed outlier: 4.730A pdb=" N LYSOO 143 " --> pdb=" O THROO 190 " (cutoff:3.500A) removed outlier: 8.284A pdb=" N THROO 190 " --> pdb=" O LYSOO 143 " (cutoff:3.500A) removed outlier: 5.408A pdb=" N THROO 189 " --> pdb=" O LEUOO 291 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEUOO 291 " --> pdb=" O THROO 189 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ASPOO 287 " --> pdb=" O ASPOO 193 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N GLYOO 195 " --> pdb=" O ALAOO 285 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N ALAOO 285 " --> pdb=" O GLYOO 195 " (cutoff:3.500A) Processing sheet with id=AU9, first strand: chain 'OO' and resid 284 through 292 removed outlier: 4.965A pdb=" N ALAOO 285 " --> pdb=" O GLYOO 195 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N GLYOO 195 " --> pdb=" O ALAOO 285 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ASPOO 287 " --> pdb=" O ASPOO 193 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEUOO 291 " --> pdb=" O THROO 189 " (cutoff:3.500A) removed outlier: 5.408A pdb=" N THROO 189 " --> pdb=" O LEUOO 291 " (cutoff:3.500A) removed outlier: 6.102A pdb=" N PHEPP 68 " --> pdb=" O ILEPP 144 " (cutoff:3.500A) removed outlier: 5.190A pdb=" N ILEPP 144 " --> pdb=" O PHEPP 68 " (cutoff:3.500A) removed outlier: 7.135A pdb=" N ILEPP 70 " --> pdb=" O VALPP 142 " (cutoff:3.500A) removed outlier: 5.649A pdb=" N VALPP 142 " --> pdb=" O ILEPP 70 " (cutoff:3.500A) removed outlier: 6.229A pdb=" N GLNPP 72 " --> pdb=" O TYRPP 140 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N TYRPP 140 " --> pdb=" O GLNPP 72 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N GLUPP 78 " --> pdb=" O GLNPP 134 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N GLNPP 134 " --> pdb=" O GLUPP 78 " (cutoff:3.500A) Processing sheet with id=AV1, first strand: chain 'PP' and resid 83 through 84 removed outlier: 6.687A pdb=" N ALAPP 194 " --> pdb=" O VALPP 139 " (cutoff:3.500A) removed outlier: 4.628A pdb=" N THRPP 141 " --> pdb=" O VALPP 192 " (cutoff:3.500A) removed outlier: 6.695A pdb=" N VALPP 192 " --> pdb=" O THRPP 141 " (cutoff:3.500A) removed outlier: 4.730A pdb=" N LYSPP 143 " --> pdb=" O THRPP 190 " (cutoff:3.500A) removed outlier: 8.283A pdb=" N THRPP 190 " --> pdb=" O LYSPP 143 " (cutoff:3.500A) removed outlier: 5.407A pdb=" N THRPP 189 " --> pdb=" O LEUPP 291 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEUPP 291 " --> pdb=" O THRPP 189 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ASPPP 287 " --> pdb=" O ASPPP 193 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N GLYPP 195 " --> pdb=" O ALAPP 285 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N ALAPP 285 " --> pdb=" O GLYPP 195 " (cutoff:3.500A) Processing sheet with id=AV2, first strand: chain 'PP' and resid 284 through 292 removed outlier: 4.965A pdb=" N ALAPP 285 " --> pdb=" O GLYPP 195 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N GLYPP 195 " --> pdb=" O ALAPP 285 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ASPPP 287 " --> pdb=" O ASPPP 193 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEUPP 291 " --> pdb=" O THRPP 189 " (cutoff:3.500A) removed outlier: 5.407A pdb=" N THRPP 189 " --> pdb=" O LEUPP 291 " (cutoff:3.500A) removed outlier: 6.103A pdb=" N PHEAA 68 " --> pdb=" O ILEAA 144 " (cutoff:3.500A) removed outlier: 5.190A pdb=" N ILEAA 144 " --> pdb=" O PHEAA 68 " (cutoff:3.500A) removed outlier: 7.135A pdb=" N ILEAA 70 " --> pdb=" O VALAA 142 " (cutoff:3.500A) removed outlier: 5.650A pdb=" N VALAA 142 " --> pdb=" O ILEAA 70 " (cutoff:3.500A) removed outlier: 6.229A pdb=" N GLNAA 72 " --> pdb=" O TYRAA 140 " (cutoff:3.500A) removed outlier: 4.612A pdb=" N TYRAA 140 " --> pdb=" O GLNAA 72 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N GLUAA 78 " --> pdb=" O GLNAA 134 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N GLNAA 134 " --> pdb=" O GLUAA 78 " (cutoff:3.500A) Processing sheet with id=AV3, first strand: chain 'AA' and resid 83 through 84 WARNING: can't find start of bonding for strands! previous: chain 'AA' and resid 128 through 144 current: chain 'AA' and resid 187 through 205 Processing sheet with id=AV4, first strand: chain 'AA' and resid 284 through 292 removed outlier: 4.965A pdb=" N ALAAA 285 " --> pdb=" O GLYAA 195 " (cutoff:3.500A) removed outlier: 6.530A pdb=" N GLYAA 195 " --> pdb=" O ALAAA 285 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ASPAA 287 " --> pdb=" O ASPAA 193 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N LEUAA 291 " --> pdb=" O THRAA 189 " (cutoff:3.500A) removed outlier: 5.407A pdb=" N THRAA 189 " --> pdb=" O LEUAA 291 " (cutoff:3.500A) removed outlier: 6.103A pdb=" N PHEBB 68 " --> pdb=" O ILEBB 144 " (cutoff:3.500A) removed outlier: 5.190A pdb=" N ILEBB 144 " --> pdb=" O PHEBB 68 " (cutoff:3.500A) removed outlier: 7.135A pdb=" N ILEBB 70 " --> pdb=" O VALBB 142 " (cutoff:3.500A) removed outlier: 5.650A pdb=" N VALBB 142 " --> pdb=" O ILEBB 70 " (cutoff:3.500A) removed outlier: 6.228A pdb=" N GLNBB 72 " --> pdb=" O TYRBB 140 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N TYRBB 140 " --> pdb=" O GLNBB 72 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N GLUBB 78 " --> pdb=" O GLNBB 134 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N GLNBB 134 " --> pdb=" O GLUBB 78 " (cutoff:3.500A) Processing sheet with id=AV5, first strand: chain 'AA' and resid 331 through 332 Processing sheet with id=AV6, first strand: chain 'AA' and resid 465 through 466 removed outlier: 3.567A pdb=" N PHEAA 466 " --> pdb=" O LYSAA 494 " (cutoff:3.500A) Processing sheet with id=AV7, first strand: chain 'AA' and resid 511 through 515 removed outlier: 4.011A pdb=" N GLYAA 513 " --> pdb=" O CYSAA 560 " (cutoff:3.500A) removed outlier: 5.971A pdb=" N CYSAA 555 " --> pdb=" O ILEAA 551 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N ILEAA 551 " --> pdb=" O CYSAA 555 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N VALAA 557 " --> pdb=" O ALAAA 549 " (cutoff:3.500A) Processing sheet with id=AV8, first strand: chain 'BB' and resid 32 through 35 removed outlier: 4.129A pdb=" N GLYBB 33 " --> pdb=" O METBB 42 " (cutoff:3.500A) Processing sheet with id=AV9, first strand: chain 'BB' and resid 331 through 332 Processing sheet with id=AW1, first strand: chain 'BB' and resid 465 through 466 removed outlier: 3.567A pdb=" N PHEBB 466 " --> pdb=" O LYSBB 494 " (cutoff:3.500A) Processing sheet with id=AW2, first strand: chain 'BB' and resid 511 through 515 removed outlier: 4.011A pdb=" N GLYBB 513 " --> pdb=" O CYSBB 560 " (cutoff:3.500A) removed outlier: 5.971A pdb=" N CYSBB 555 " --> pdb=" O ILEBB 551 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N ILEBB 551 " --> pdb=" O CYSBB 555 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N VALBB 557 " --> pdb=" O ALABB 549 " (cutoff:3.500A) Processing sheet with id=AW3, first strand: chain 'CC' and resid 32 through 35 removed outlier: 4.130A pdb=" N GLYCC 33 " --> pdb=" O METCC 42 " (cutoff:3.500A) Processing sheet with id=AW4, first strand: chain 'CC' and resid 331 through 332 Processing sheet with id=AW5, first strand: chain 'CC' and resid 465 through 466 removed outlier: 3.566A pdb=" N PHECC 466 " --> pdb=" O LYSCC 494 " (cutoff:3.500A) Processing sheet with id=AW6, first strand: chain 'CC' and resid 511 through 515 removed outlier: 4.012A pdb=" N GLYCC 513 " --> pdb=" O CYSCC 560 " (cutoff:3.500A) removed outlier: 5.970A pdb=" N CYSCC 555 " --> pdb=" O ILECC 551 " (cutoff:3.500A) removed outlier: 4.552A pdb=" N ILECC 551 " --> pdb=" O CYSCC 555 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N VALCC 557 " --> pdb=" O ALACC 549 " (cutoff:3.500A) Processing sheet with id=AW7, first strand: chain 'DD' and resid 32 through 35 removed outlier: 4.130A pdb=" N GLYDD 33 " --> pdb=" O METDD 42 " (cutoff:3.500A) Processing sheet with id=AW8, first strand: chain 'DD' and resid 331 through 332 Processing sheet with id=AW9, first strand: chain 'DD' and resid 465 through 466 removed outlier: 3.566A pdb=" N PHEDD 466 " --> pdb=" O LYSDD 494 " (cutoff:3.500A) Processing sheet with id=AX1, first strand: chain 'DD' and resid 511 through 515 removed outlier: 4.011A pdb=" N GLYDD 513 " --> pdb=" O CYSDD 560 " (cutoff:3.500A) removed outlier: 5.970A pdb=" N CYSDD 555 " --> pdb=" O ILEDD 551 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N ILEDD 551 " --> pdb=" O CYSDD 555 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N VALDD 557 " --> pdb=" O ALADD 549 " (cutoff:3.500A) Processing sheet with id=AX2, first strand: chain 'EE' and resid 32 through 35 removed outlier: 4.130A pdb=" N GLYEE 33 " --> pdb=" O METEE 42 " (cutoff:3.500A) Processing sheet with id=AX3, first strand: chain 'EE' and resid 331 through 332 Processing sheet with id=AX4, first strand: chain 'EE' and resid 465 through 466 removed outlier: 3.566A pdb=" N PHEEE 466 " --> pdb=" O LYSEE 494 " (cutoff:3.500A) Processing sheet with id=AX5, first strand: chain 'EE' and resid 511 through 515 removed outlier: 4.012A pdb=" N GLYEE 513 " --> pdb=" O CYSEE 560 " (cutoff:3.500A) removed outlier: 5.970A pdb=" N CYSEE 555 " --> pdb=" O ILEEE 551 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N ILEEE 551 " --> pdb=" O CYSEE 555 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N VALEE 557 " --> pdb=" O ALAEE 549 " (cutoff:3.500A) Processing sheet with id=AX6, first strand: chain 'FF' and resid 32 through 35 removed outlier: 4.131A pdb=" N GLYFF 33 " --> pdb=" O METFF 42 " (cutoff:3.500A) Processing sheet with id=AX7, first strand: chain 'FF' and resid 331 through 332 Processing sheet with id=AX8, first strand: chain 'FF' and resid 465 through 466 removed outlier: 3.566A pdb=" N PHEFF 466 " --> pdb=" O LYSFF 494 " (cutoff:3.500A) Processing sheet with id=AX9, first strand: chain 'FF' and resid 511 through 515 removed outlier: 4.012A pdb=" N GLYFF 513 " --> pdb=" O CYSFF 560 " (cutoff:3.500A) removed outlier: 5.971A pdb=" N CYSFF 555 " --> pdb=" O ILEFF 551 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N ILEFF 551 " --> pdb=" O CYSFF 555 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N VALFF 557 " --> pdb=" O ALAFF 549 " (cutoff:3.500A) Processing sheet with id=AY1, first strand: chain 'GG' and resid 32 through 35 removed outlier: 4.131A pdb=" N GLYGG 33 " --> pdb=" O METGG 42 " (cutoff:3.500A) Processing sheet with id=AY2, first strand: chain 'GG' and resid 331 through 332 Processing sheet with id=AY3, first strand: chain 'GG' and resid 465 through 466 removed outlier: 3.566A pdb=" N PHEGG 466 " --> pdb=" O LYSGG 494 " (cutoff:3.500A) Processing sheet with id=AY4, first strand: chain 'GG' and resid 511 through 515 removed outlier: 4.011A pdb=" N GLYGG 513 " --> pdb=" O CYSGG 560 " (cutoff:3.500A) removed outlier: 5.970A pdb=" N CYSGG 555 " --> pdb=" O ILEGG 551 " (cutoff:3.500A) removed outlier: 4.554A pdb=" N ILEGG 551 " --> pdb=" O CYSGG 555 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N VALGG 557 " --> pdb=" O ALAGG 549 " (cutoff:3.500A) Processing sheet with id=AY5, first strand: chain 'HH' and resid 32 through 35 removed outlier: 4.130A pdb=" N GLYHH 33 " --> pdb=" O METHH 42 " (cutoff:3.500A) Processing sheet with id=AY6, first strand: chain 'HH' and resid 331 through 332 Processing sheet with id=AY7, first strand: chain 'HH' and resid 465 through 466 removed outlier: 3.566A pdb=" N PHEHH 466 " --> pdb=" O LYSHH 494 " (cutoff:3.500A) Processing sheet with id=AY8, first strand: chain 'HH' and resid 511 through 515 removed outlier: 4.012A pdb=" N GLYHH 513 " --> pdb=" O CYSHH 560 " (cutoff:3.500A) removed outlier: 5.970A pdb=" N CYSHH 555 " --> pdb=" O ILEHH 551 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N ILEHH 551 " --> pdb=" O CYSHH 555 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N VALHH 557 " --> pdb=" O ALAHH 549 " (cutoff:3.500A) Processing sheet with id=AY9, first strand: chain 'II' and resid 32 through 35 removed outlier: 4.130A pdb=" N GLYII 33 " --> pdb=" O METII 42 " (cutoff:3.500A) Processing sheet with id=AZ1, first strand: chain 'II' and resid 331 through 332 Processing sheet with id=AZ2, first strand: chain 'II' and resid 465 through 466 removed outlier: 3.566A pdb=" N PHEII 466 " --> pdb=" O LYSII 494 " (cutoff:3.500A) Processing sheet with id=AZ3, first strand: chain 'II' and resid 511 through 515 removed outlier: 4.011A pdb=" N GLYII 513 " --> pdb=" O CYSII 560 " (cutoff:3.500A) removed outlier: 5.971A pdb=" N CYSII 555 " --> pdb=" O ILEII 551 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N ILEII 551 " --> pdb=" O CYSII 555 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N VALII 557 " --> pdb=" O ALAII 549 " (cutoff:3.500A) Processing sheet with id=AZ4, first strand: chain 'JJ' and resid 32 through 35 removed outlier: 4.131A pdb=" N GLYJJ 33 " --> pdb=" O METJJ 42 " (cutoff:3.500A) Processing sheet with id=AZ5, first strand: chain 'JJ' and resid 331 through 332 Processing sheet with id=AZ6, first strand: chain 'JJ' and resid 465 through 466 removed outlier: 3.566A pdb=" N PHEJJ 466 " --> pdb=" O LYSJJ 494 " (cutoff:3.500A) Processing sheet with id=AZ7, first strand: chain 'JJ' and resid 511 through 515 removed outlier: 4.011A pdb=" N GLYJJ 513 " --> pdb=" O CYSJJ 560 " (cutoff:3.500A) removed outlier: 5.971A pdb=" N CYSJJ 555 " --> pdb=" O ILEJJ 551 " (cutoff:3.500A) removed outlier: 4.552A pdb=" N ILEJJ 551 " --> pdb=" O CYSJJ 555 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N VALJJ 557 " --> pdb=" O ALAJJ 549 " (cutoff:3.500A) Processing sheet with id=AZ8, first strand: chain 'KK' and resid 32 through 35 removed outlier: 4.130A pdb=" N GLYKK 33 " --> pdb=" O METKK 42 " (cutoff:3.500A) Processing sheet with id=AZ9, first strand: chain 'KK' and resid 331 through 332 Processing sheet with id=BA1, first strand: chain 'KK' and resid 465 through 466 removed outlier: 3.566A pdb=" N PHEKK 466 " --> pdb=" O LYSKK 494 " (cutoff:3.500A) Processing sheet with id=BA2, first strand: chain 'KK' and resid 511 through 515 removed outlier: 4.012A pdb=" N GLYKK 513 " --> pdb=" O CYSKK 560 " (cutoff:3.500A) removed outlier: 5.970A pdb=" N CYSKK 555 " --> pdb=" O ILEKK 551 " (cutoff:3.500A) removed outlier: 4.552A pdb=" N ILEKK 551 " --> pdb=" O CYSKK 555 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N VALKK 557 " --> pdb=" O ALAKK 549 " (cutoff:3.500A) Processing sheet with id=BA3, first strand: chain 'LL' and resid 32 through 35 removed outlier: 4.130A pdb=" N GLYLL 33 " --> pdb=" O METLL 42 " (cutoff:3.500A) Processing sheet with id=BA4, first strand: chain 'LL' and resid 331 through 332 Processing sheet with id=BA5, first strand: chain 'LL' and resid 465 through 466 removed outlier: 3.566A pdb=" N PHELL 466 " --> pdb=" O LYSLL 494 " (cutoff:3.500A) Processing sheet with id=BA6, first strand: chain 'LL' and resid 511 through 515 removed outlier: 4.011A pdb=" N GLYLL 513 " --> pdb=" O CYSLL 560 " (cutoff:3.500A) removed outlier: 5.970A pdb=" N CYSLL 555 " --> pdb=" O ILELL 551 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N ILELL 551 " --> pdb=" O CYSLL 555 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N VALLL 557 " --> pdb=" O ALALL 549 " (cutoff:3.500A) Processing sheet with id=BA7, first strand: chain 'MM' and resid 32 through 35 removed outlier: 4.130A pdb=" N GLYMM 33 " --> pdb=" O METMM 42 " (cutoff:3.500A) Processing sheet with id=BA8, first strand: chain 'MM' and resid 331 through 332 Processing sheet with id=BA9, first strand: chain 'MM' and resid 465 through 466 removed outlier: 3.566A pdb=" N PHEMM 466 " --> pdb=" O LYSMM 494 " (cutoff:3.500A) Processing sheet with id=BB1, first strand: chain 'MM' and resid 511 through 515 removed outlier: 4.012A pdb=" N GLYMM 513 " --> pdb=" O CYSMM 560 " (cutoff:3.500A) removed outlier: 5.970A pdb=" N CYSMM 555 " --> pdb=" O ILEMM 551 " (cutoff:3.500A) removed outlier: 4.552A pdb=" N ILEMM 551 " --> pdb=" O CYSMM 555 " (cutoff:3.500A) removed outlier: 4.982A pdb=" N VALMM 557 " --> pdb=" O ALAMM 549 " (cutoff:3.500A) Processing sheet with id=BB2, first strand: chain 'NN' and resid 32 through 35 removed outlier: 4.130A pdb=" N GLYNN 33 " --> pdb=" O METNN 42 " (cutoff:3.500A) Processing sheet with id=BB3, first strand: chain 'NN' and resid 331 through 332 Processing sheet with id=BB4, first strand: chain 'NN' and resid 465 through 466 removed outlier: 3.566A pdb=" N PHENN 466 " --> pdb=" O LYSNN 494 " (cutoff:3.500A) Processing sheet with id=BB5, first strand: chain 'NN' and resid 511 through 515 removed outlier: 4.012A pdb=" N GLYNN 513 " --> pdb=" O CYSNN 560 " (cutoff:3.500A) removed outlier: 5.971A pdb=" N CYSNN 555 " --> pdb=" O ILENN 551 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N ILENN 551 " --> pdb=" O CYSNN 555 " (cutoff:3.500A) removed outlier: 4.982A pdb=" N VALNN 557 " --> pdb=" O ALANN 549 " (cutoff:3.500A) Processing sheet with id=BB6, first strand: chain 'OO' and resid 32 through 35 removed outlier: 4.129A pdb=" N GLYOO 33 " --> pdb=" O METOO 42 " (cutoff:3.500A) Processing sheet with id=BB7, first strand: chain 'OO' and resid 331 through 332 Processing sheet with id=BB8, first strand: chain 'OO' and resid 465 through 466 removed outlier: 3.567A pdb=" N PHEOO 466 " --> pdb=" O LYSOO 494 " (cutoff:3.500A) Processing sheet with id=BB9, first strand: chain 'OO' and resid 511 through 515 removed outlier: 4.011A pdb=" N GLYOO 513 " --> pdb=" O CYSOO 560 " (cutoff:3.500A) removed outlier: 5.969A pdb=" N CYSOO 555 " --> pdb=" O ILEOO 551 " (cutoff:3.500A) removed outlier: 4.552A pdb=" N ILEOO 551 " --> pdb=" O CYSOO 555 " (cutoff:3.500A) removed outlier: 4.982A pdb=" N VALOO 557 " --> pdb=" O ALAOO 549 " (cutoff:3.500A) Processing sheet with id=BC1, first strand: chain 'PP' and resid 32 through 35 removed outlier: 4.130A pdb=" N GLYPP 33 " --> pdb=" O METPP 42 " (cutoff:3.500A) Processing sheet with id=BC2, first strand: chain 'PP' and resid 331 through 332 Processing sheet with id=BC3, first strand: chain 'PP' and resid 465 through 466 removed outlier: 3.566A pdb=" N PHEPP 466 " --> pdb=" O LYSPP 494 " (cutoff:3.500A) Processing sheet with id=BC4, first strand: chain 'PP' and resid 511 through 515 removed outlier: 4.011A pdb=" N GLYPP 513 " --> pdb=" O CYSPP 560 " (cutoff:3.500A) removed outlier: 5.971A pdb=" N CYSPP 555 " --> pdb=" O ILEPP 551 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N ILEPP 551 " --> pdb=" O CYSPP 555 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N VALPP 557 " --> pdb=" O ALAPP 549 " (cutoff:3.500A) 5941 hydrogen bonds defined for protein. 16959 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: 110.83 Time building geometry restraints manager: 49.32 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 49577 1.34 - 1.46: 36333 1.46 - 1.58: 70054 1.58 - 1.71: 0 1.71 - 1.83: 1216 Bond restraints: 157180 Sorted by residual: bond pdb=" N LYSFF 538 " pdb=" CA LYSFF 538 " ideal model delta sigma weight residual 1.457 1.485 -0.027 1.29e-02 6.01e+03 4.51e+00 bond pdb=" N LYS A 538 " pdb=" CA LYS A 538 " ideal model delta sigma weight residual 1.457 1.484 -0.026 1.29e-02 6.01e+03 4.21e+00 bond pdb=" CB VAL O 142 " pdb=" CG1 VAL O 142 " ideal model delta sigma weight residual 1.521 1.454 0.067 3.30e-02 9.18e+02 4.18e+00 bond pdb=" N LYSGG 538 " pdb=" CA LYSGG 538 " ideal model delta sigma weight residual 1.457 1.484 -0.026 1.29e-02 6.01e+03 4.18e+00 bond pdb=" CB VALEE 142 " pdb=" CG1 VALEE 142 " ideal model delta sigma weight residual 1.521 1.454 0.067 3.30e-02 9.18e+02 4.16e+00 ... (remaining 157175 not shown) Histogram of bond angle deviations from ideal: 98.21 - 105.64: 3904 105.64 - 113.06: 83430 113.06 - 120.49: 64097 120.49 - 127.92: 60657 127.92 - 135.35: 1344 Bond angle restraints: 213432 Sorted by residual: angle pdb=" N SERII 256 " pdb=" CA SERII 256 " pdb=" C SERII 256 " ideal model delta sigma weight residual 110.91 118.82 -7.91 1.17e+00 7.31e-01 4.57e+01 angle pdb=" N SER D 256 " pdb=" CA SER D 256 " pdb=" C SER D 256 " ideal model delta sigma weight residual 110.91 118.82 -7.91 1.17e+00 7.31e-01 4.57e+01 angle pdb=" N SER C 256 " pdb=" CA SER C 256 " pdb=" C SER C 256 " ideal model delta sigma weight residual 110.91 118.81 -7.90 1.17e+00 7.31e-01 4.56e+01 angle pdb=" N SER J 256 " pdb=" CA SER J 256 " pdb=" C SER J 256 " ideal model delta sigma weight residual 110.91 118.81 -7.90 1.17e+00 7.31e-01 4.55e+01 angle pdb=" N SER P 256 " pdb=" CA SER P 256 " pdb=" C SER P 256 " ideal model delta sigma weight residual 110.91 118.80 -7.89 1.17e+00 7.31e-01 4.55e+01 ... (remaining 213427 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.89: 90894 15.89 - 31.79: 3570 31.79 - 47.68: 1184 47.68 - 63.57: 128 63.57 - 79.46: 64 Dihedral angle restraints: 95840 sinusoidal: 39136 harmonic: 56704 Sorted by residual: dihedral pdb=" CA LEUDD 489 " pdb=" C LEUDD 489 " pdb=" N PHEDD 490 " pdb=" CA PHEDD 490 " ideal model delta harmonic sigma weight residual -180.00 -143.72 -36.28 0 5.00e+00 4.00e-02 5.26e+01 dihedral pdb=" CA LEUFF 489 " pdb=" C LEUFF 489 " pdb=" N PHEFF 490 " pdb=" CA PHEFF 490 " ideal model delta harmonic sigma weight residual -180.00 -143.74 -36.26 0 5.00e+00 4.00e-02 5.26e+01 dihedral pdb=" CA LEUKK 489 " pdb=" C LEUKK 489 " pdb=" N PHEKK 490 " pdb=" CA PHEKK 490 " ideal model delta harmonic sigma weight residual -180.00 -143.74 -36.26 0 5.00e+00 4.00e-02 5.26e+01 ... (remaining 95837 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.049: 14891 0.049 - 0.099: 6315 0.099 - 0.148: 2335 0.148 - 0.197: 496 0.197 - 0.247: 123 Chirality restraints: 24160 Sorted by residual: chirality pdb=" CB ILE I 628 " pdb=" CA ILE I 628 " pdb=" CG1 ILE I 628 " pdb=" CG2 ILE I 628 " both_signs ideal model delta sigma weight residual False 2.64 2.40 0.25 2.00e-01 2.50e+01 1.52e+00 chirality pdb=" CB ILEEE 628 " pdb=" CA ILEEE 628 " pdb=" CG1 ILEEE 628 " pdb=" CG2 ILEEE 628 " both_signs ideal model delta sigma weight residual False 2.64 2.40 0.25 2.00e-01 2.50e+01 1.51e+00 chirality pdb=" CB ILEDD 628 " pdb=" CA ILEDD 628 " pdb=" CG1 ILEDD 628 " pdb=" CG2 ILEDD 628 " both_signs ideal model delta sigma weight residual False 2.64 2.40 0.25 2.00e-01 2.50e+01 1.51e+00 ... (remaining 24157 not shown) Planarity restraints: 27836 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C CYS F 540 " 0.046 5.00e-02 4.00e+02 6.93e-02 7.69e+00 pdb=" N PRO F 541 " -0.120 5.00e-02 4.00e+02 pdb=" CA PRO F 541 " 0.035 5.00e-02 4.00e+02 pdb=" CD PRO F 541 " 0.039 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C CYSGG 540 " 0.046 5.00e-02 4.00e+02 6.92e-02 7.67e+00 pdb=" N PROGG 541 " -0.120 5.00e-02 4.00e+02 pdb=" CA PROGG 541 " 0.035 5.00e-02 4.00e+02 pdb=" CD PROGG 541 " 0.039 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C CYSII 540 " -0.046 5.00e-02 4.00e+02 6.91e-02 7.65e+00 pdb=" N PROII 541 " 0.120 5.00e-02 4.00e+02 pdb=" CA PROII 541 " -0.035 5.00e-02 4.00e+02 pdb=" CD PROII 541 " -0.039 5.00e-02 4.00e+02 ... (remaining 27833 not shown) Histogram of nonbonded interaction distances: 2.35 - 2.86: 52172 2.86 - 3.37: 126944 3.37 - 3.88: 249952 3.88 - 4.39: 285985 4.39 - 4.90: 504757 Nonbonded interactions: 1219810 Sorted by model distance: nonbonded pdb=" ND2 ASN O 36 " pdb=" OD1 ASN O 99 " model vdw 2.351 2.520 nonbonded pdb=" NE2 GLNII 72 " pdb=" OG1 THRII 141 " model vdw 2.351 2.520 nonbonded pdb=" NE2 GLN E 72 " pdb=" OG1 THR E 141 " model vdw 2.351 2.520 nonbonded pdb=" NE2 GLNGG 72 " pdb=" OG1 THRGG 141 " model vdw 2.351 2.520 nonbonded pdb=" ND2 ASN A 36 " pdb=" OD1 ASN A 99 " model vdw 2.351 2.520 ... (remaining 1219805 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = (chain 'A' and ((resid 10 and (name N or name CA or name C or name CB )) or resi \ d 11 through 630 or resid 701)) selection = (chain 'AA' and ((resid 10 and (name N or name CA or name C or name CB )) or res \ id 11 through 630 or resid 701)) selection = (chain 'B' and ((resid 10 and (name N or name CA or name C or name CB )) or resi \ d 11 through 630 or resid 701)) selection = (chain 'BB' and ((resid 10 and (name N or name CA or name C or name CB )) or res \ id 11 through 630 or resid 701)) selection = (chain 'C' and ((resid 10 and (name N or name CA or name C or name CB )) or resi \ d 11 through 630 or resid 701)) selection = (chain 'CC' and ((resid 10 and (name N or name CA or name C or name CB )) or res \ id 11 through 630 or resid 701)) selection = chain 'D' selection = chain 'DD' selection = (chain 'E' and ((resid 10 and (name N or name CA or name C or name CB )) or resi \ d 11 through 630 or resid 701)) selection = (chain 'EE' and ((resid 10 and (name N or name CA or name C or name CB )) or res \ id 11 through 630 or resid 701)) selection = (chain 'F' and ((resid 10 and (name N or name CA or name C or name CB )) or resi \ d 11 through 630 or resid 701)) selection = (chain 'FF' and ((resid 10 and (name N or name CA or name C or name CB )) or res \ id 11 through 630 or resid 701)) selection = (chain 'G' and ((resid 10 and (name N or name CA or name C or name CB )) or resi \ d 11 through 630 or resid 701)) selection = (chain 'GG' and ((resid 10 and (name N or name CA or name C or name CB )) or res \ id 11 through 630 or resid 701)) selection = (chain 'H' and ((resid 10 and (name N or name CA or name C or name CB )) or resi \ d 11 through 630 or resid 701)) selection = (chain 'HH' and ((resid 10 and (name N or name CA or name C or name CB )) or res \ id 11 through 630 or resid 701)) selection = (chain 'I' and ((resid 10 and (name N or name CA or name C or name CB )) or resi \ d 11 through 630 or resid 701)) selection = (chain 'II' and ((resid 10 and (name N or name CA or name C or name CB )) or res \ id 11 through 630 or resid 701)) selection = (chain 'J' and ((resid 10 and (name N or name CA or name C or name CB )) or resi \ d 11 through 630 or resid 701)) selection = (chain 'JJ' and ((resid 10 and (name N or name CA or name C or name CB )) or res \ id 11 through 630 or resid 701)) selection = (chain 'K' and ((resid 10 and (name N or name CA or name C or name CB )) or resi \ d 11 through 630 or resid 701)) selection = (chain 'KK' and ((resid 10 and (name N or name CA or name C or name CB )) or res \ id 11 through 630 or resid 701)) selection = chain 'L' selection = chain 'LL' selection = (chain 'M' and ((resid 10 and (name N or name CA or name C or name CB )) or resi \ d 11 through 630 or resid 701)) selection = (chain 'MM' and ((resid 10 and (name N or name CA or name C or name CB )) or res \ id 11 through 630 or resid 701)) selection = (chain 'N' and ((resid 10 and (name N or name CA or name C or name CB )) or resi \ d 11 through 630 or resid 701)) selection = (chain 'NN' and ((resid 10 and (name N or name CA or name C or name CB )) or res \ id 11 through 630 or resid 701)) selection = (chain 'O' and ((resid 10 and (name N or name CA or name C or name CB )) or resi \ d 11 through 630 or resid 701)) selection = (chain 'OO' and ((resid 10 and (name N or name CA or name C or name CB )) or res \ id 11 through 630 or resid 701)) selection = (chain 'P' and ((resid 10 and (name N or name CA or name C or name CB )) or resi \ d 11 through 630 or resid 701)) selection = (chain 'PP' and ((resid 10 and (name N or name CA or name C or name CB )) or res \ id 11 through 630 or resid 701)) } ncs_group { reference = 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' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 5.180 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.100 Extract box with map and model: 19.450 Check model and map are aligned: 1.640 Set scattering table: 1.110 Process input model: 361.710 Find NCS groups from input model: 11.640 Set up NCS constraints: 3.880 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:12.830 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 417.570 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8104 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 : 0.009 0.067 157180 Z= 0.583 Angle : 1.029 14.201 213432 Z= 0.532 Chirality : 0.063 0.247 24160 Planarity : 0.008 0.069 27772 Dihedral : 10.247 79.465 59008 Min Nonbonded Distance : 2.351 Molprobity Statistics. All-atom Clashscore : 3.16 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.08 % Favored : 92.92 % Rotamer: Outliers : 0.19 % Allowed : 2.81 % Favored : 97.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.03 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.35 % 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: -3.75 (0.05), residues: 19488 helix: -3.92 (0.04), residues: 4032 sheet: -1.61 (0.07), residues: 5824 loop : -2.33 (0.05), residues: 9632 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRPAA 275 HIS 0.010 0.003 HIS P 187 PHE 0.026 0.004 PHE D 68 TYR 0.028 0.003 TYR O 324 ARG 0.011 0.001 ARG N 44 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 38976 Ramachandran restraints generated. 19488 Oldfield, 0 Emsley, 19488 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 38976 Ramachandran restraints generated. 19488 Oldfield, 0 Emsley, 19488 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4073 residues out of total 17312 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 32 poor density : 4041 time to evaluate : 13.224 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 440 LYS cc_start: 0.7804 (mttt) cc_final: 0.7582 (mttp) REVERT: B 46 MET cc_start: 0.8724 (mmt) cc_final: 0.8344 (mmt) REVERT: C 46 MET cc_start: 0.8733 (mmt) cc_final: 0.8455 (mmt) REVERT: C 440 LYS cc_start: 0.7915 (mttt) cc_final: 0.7704 (mttp) REVERT: C 556 GLN cc_start: 0.8109 (tt0) cc_final: 0.7855 (tp40) REVERT: E 440 LYS cc_start: 0.7803 (mttt) cc_final: 0.7559 (mttp) REVERT: F 46 MET cc_start: 0.8731 (mmt) cc_final: 0.8398 (mmt) REVERT: F 325 TYR cc_start: 0.8930 (m-80) cc_final: 0.8648 (m-80) REVERT: G 46 MET cc_start: 0.8753 (mmt) cc_final: 0.8443 (mmt) REVERT: G 440 LYS cc_start: 0.7885 (mttt) cc_final: 0.7683 (mttp) REVERT: G 556 GLN cc_start: 0.8131 (tt0) cc_final: 0.7878 (tp40) REVERT: G 597 ASN cc_start: 0.7884 (t0) cc_final: 0.7681 (t0) REVERT: H 440 LYS cc_start: 0.7927 (mttt) cc_final: 0.7712 (mttp) REVERT: I 440 LYS cc_start: 0.7776 (mttt) cc_final: 0.7525 (mttp) REVERT: I 619 ILE cc_start: 0.8462 (mm) cc_final: 0.8255 (mm) REVERT: J 46 MET cc_start: 0.8680 (mmt) cc_final: 0.8263 (mmt) REVERT: J 556 GLN cc_start: 0.8210 (tt0) cc_final: 0.7940 (tp40) REVERT: K 46 MET cc_start: 0.8685 (mmt) cc_final: 0.8374 (mmt) REVERT: K 440 LYS cc_start: 0.7906 (mttt) cc_final: 0.7661 (mttp) REVERT: K 556 GLN cc_start: 0.8235 (tt0) cc_final: 0.7883 (tp40) REVERT: L 325 TYR cc_start: 0.8973 (m-80) cc_final: 0.8660 (m-80) REVERT: L 371 LEU cc_start: 0.8234 (mt) cc_final: 0.7875 (mt) REVERT: L 460 LEU cc_start: 0.8178 (mt) cc_final: 0.7967 (mp) REVERT: L 485 PHE cc_start: 0.8424 (p90) cc_final: 0.8152 (p90) REVERT: M 72 GLN cc_start: 0.7276 (pt0) cc_final: 0.7015 (pt0) REVERT: M 507 PHE cc_start: 0.7428 (m-80) cc_final: 0.7186 (m-80) REVERT: N 46 MET cc_start: 0.8570 (mmt) cc_final: 0.8340 (mmt) REVERT: N 383 LEU cc_start: 0.8787 (tt) cc_final: 0.8567 (tt) REVERT: N 405 LEU cc_start: 0.8172 (tt) cc_final: 0.7941 (tp) REVERT: N 407 GLN cc_start: 0.7438 (mt0) cc_final: 0.7180 (mt0) REVERT: N 460 LEU cc_start: 0.7996 (mt) cc_final: 0.7776 (mp) REVERT: N 488 ARG cc_start: 0.7916 (mtm110) cc_final: 0.7713 (mtm-85) REVERT: N 537 LEU cc_start: 0.8270 (tp) cc_final: 0.7862 (tt) REVERT: N 545 SER cc_start: 0.8389 (m) cc_final: 0.8152 (p) REVERT: O 507 PHE cc_start: 0.7254 (m-80) cc_final: 0.6970 (m-80) REVERT: O 585 MET cc_start: 0.8148 (mtm) cc_final: 0.7785 (mtt) REVERT: P 72 GLN cc_start: 0.7346 (pt0) cc_final: 0.7054 (pt0) REVERT: P 471 ILE cc_start: 0.8732 (mt) cc_final: 0.8312 (pt) REVERT: P 545 SER cc_start: 0.8280 (m) cc_final: 0.8050 (p) REVERT: AA 46 MET cc_start: 0.8736 (mmt) cc_final: 0.8500 (mmm) REVERT: AA 440 LYS cc_start: 0.7921 (mttt) cc_final: 0.7603 (mttp) REVERT: AA 460 LEU cc_start: 0.8220 (mt) cc_final: 0.8019 (mp) REVERT: BB 440 LYS cc_start: 0.7913 (mttt) cc_final: 0.7706 (mttp) REVERT: BB 556 GLN cc_start: 0.8121 (tt0) cc_final: 0.7891 (tp40) REVERT: CC 440 LYS cc_start: 0.7922 (mttt) cc_final: 0.7663 (mttm) REVERT: CC 485 PHE cc_start: 0.8356 (p90) cc_final: 0.8122 (p90) REVERT: CC 585 MET cc_start: 0.8352 (mtm) cc_final: 0.8005 (mtt) REVERT: DD 440 LYS cc_start: 0.7773 (mttt) cc_final: 0.7545 (mttp) REVERT: EE 46 MET cc_start: 0.8669 (mmt) cc_final: 0.8443 (mmm) REVERT: EE 325 TYR cc_start: 0.8916 (m-80) cc_final: 0.8685 (m-80) REVERT: EE 383 LEU cc_start: 0.8728 (tt) cc_final: 0.8523 (tt) REVERT: EE 405 LEU cc_start: 0.8079 (tt) cc_final: 0.7858 (tp) REVERT: EE 460 LEU cc_start: 0.8210 (mt) cc_final: 0.7976 (mp) REVERT: EE 488 ARG cc_start: 0.8010 (mtm110) cc_final: 0.7782 (mtp85) REVERT: EE 585 MET cc_start: 0.8315 (mtm) cc_final: 0.8013 (mtt) REVERT: FF 507 PHE cc_start: 0.7122 (m-80) cc_final: 0.6904 (m-80) REVERT: GG 471 ILE cc_start: 0.8693 (mt) cc_final: 0.8207 (pt) REVERT: HH 411 GLU cc_start: 0.7444 (mt-10) cc_final: 0.7223 (mt-10) REVERT: HH 507 PHE cc_start: 0.7287 (m-80) cc_final: 0.7003 (m-80) REVERT: HH 585 MET cc_start: 0.8229 (mtm) cc_final: 0.7981 (mtt) REVERT: II 46 MET cc_start: 0.8460 (mmt) cc_final: 0.8226 (mmm) REVERT: II 408 ILE cc_start: 0.8903 (mt) cc_final: 0.8694 (mp) REVERT: II 460 LEU cc_start: 0.7980 (mt) cc_final: 0.7780 (mp) REVERT: II 488 ARG cc_start: 0.7983 (mtm110) cc_final: 0.7773 (mtm-85) REVERT: JJ 72 GLN cc_start: 0.7058 (pt0) cc_final: 0.6786 (pt0) REVERT: JJ 585 MET cc_start: 0.8210 (mtm) cc_final: 0.8005 (mtt) REVERT: KK 72 GLN cc_start: 0.7309 (pt0) cc_final: 0.7017 (pt0) REVERT: KK 471 ILE cc_start: 0.8688 (mt) cc_final: 0.8292 (pt) REVERT: KK 488 ARG cc_start: 0.7832 (mtm110) cc_final: 0.7524 (mtp85) REVERT: LL 585 MET cc_start: 0.8266 (mtm) cc_final: 0.8022 (mtt) REVERT: MM 46 MET cc_start: 0.8624 (mmt) cc_final: 0.8327 (mmm) REVERT: MM 100 THR cc_start: 0.8686 (t) cc_final: 0.8453 (m) REVERT: MM 356 MET cc_start: 0.5005 (tpt) cc_final: 0.4651 (ppp) REVERT: MM 383 LEU cc_start: 0.8700 (tt) cc_final: 0.8497 (tt) REVERT: MM 488 ARG cc_start: 0.8042 (mtm110) cc_final: 0.7746 (mtm-85) REVERT: MM 545 SER cc_start: 0.8197 (m) cc_final: 0.7884 (p) REVERT: NN 225 LEU cc_start: 0.8269 (tp) cc_final: 0.8048 (tp) REVERT: NN 234 LYS cc_start: 0.7625 (mtpp) cc_final: 0.7274 (tppp) REVERT: NN 325 TYR cc_start: 0.8864 (m-80) cc_final: 0.8628 (m-80) REVERT: NN 383 LEU cc_start: 0.8590 (tt) cc_final: 0.8374 (tp) REVERT: NN 421 LYS cc_start: 0.7763 (ttpp) cc_final: 0.7562 (ttmm) REVERT: NN 440 LYS cc_start: 0.8038 (mttt) cc_final: 0.7807 (mttp) REVERT: OO 72 GLN cc_start: 0.7227 (pt0) cc_final: 0.6914 (pt0) REVERT: OO 471 ILE cc_start: 0.8790 (mt) cc_final: 0.8373 (pt) REVERT: OO 545 SER cc_start: 0.8245 (m) cc_final: 0.7992 (p) REVERT: PP 411 GLU cc_start: 0.7404 (mt-10) cc_final: 0.7199 (mt-10) REVERT: PP 507 PHE cc_start: 0.7358 (m-80) cc_final: 0.6942 (m-80) outliers start: 32 outliers final: 32 residues processed: 4073 average time/residue: 2.1124 time to fit residues: 12431.6758 Evaluate side-chains 2354 residues out of total 17312 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 32 poor density : 2322 time to evaluate : 11.567 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 471 ILE Chi-restraints excluded: chain B residue 471 ILE Chi-restraints excluded: chain C residue 471 ILE Chi-restraints excluded: chain D residue 356 MET Chi-restraints excluded: chain D residue 471 ILE Chi-restraints excluded: chain E residue 471 ILE Chi-restraints excluded: chain F residue 471 ILE Chi-restraints excluded: chain G residue 471 ILE Chi-restraints excluded: chain I residue 471 ILE Chi-restraints excluded: chain J residue 471 ILE Chi-restraints excluded: chain K residue 471 ILE Chi-restraints excluded: chain M residue 356 MET Chi-restraints excluded: chain M residue 471 ILE Chi-restraints excluded: chain N residue 443 PHE Chi-restraints excluded: chain N residue 471 ILE Chi-restraints excluded: chain O residue 443 PHE Chi-restraints excluded: chain O residue 471 ILE Chi-restraints excluded: chain BB residue 471 ILE Chi-restraints excluded: chain CC residue 471 ILE Chi-restraints excluded: chain DD residue 471 ILE Chi-restraints excluded: chain EE residue 471 ILE Chi-restraints excluded: chain FF residue 471 ILE Chi-restraints excluded: chain GG residue 356 MET Chi-restraints excluded: chain GG residue 443 PHE Chi-restraints excluded: chain HH residue 356 MET Chi-restraints excluded: chain HH residue 471 ILE Chi-restraints excluded: chain II residue 471 ILE Chi-restraints excluded: chain JJ residue 471 ILE Chi-restraints excluded: chain LL residue 356 MET Chi-restraints excluded: chain MM residue 443 PHE Chi-restraints excluded: chain NN residue 447 TRP Chi-restraints excluded: chain PP residue 471 ILE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1952 random chunks: chunk 1648 optimal weight: 2.9990 chunk 1479 optimal weight: 4.9990 chunk 820 optimal weight: 1.9990 chunk 505 optimal weight: 0.9980 chunk 998 optimal weight: 0.9980 chunk 790 optimal weight: 3.9990 chunk 1529 optimal weight: 4.9990 chunk 592 optimal weight: 6.9990 chunk 930 optimal weight: 5.9990 chunk 1138 optimal weight: 9.9990 chunk 1772 optimal weight: 0.8980 overall best weight: 1.5784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 19 ASN ** A 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 74 GLN A 76 ASN A 80 ASN A 145 ASN A 187 HIS A 342 ASN A 366 GLN A 374 ASN A 407 GLN A 415 HIS A 476 ASN ** A 547 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 556 GLN A 597 ASN A 629 HIS B 19 ASN B 137 ASN B 187 HIS B 342 ASN B 366 GLN B 374 ASN B 415 HIS B 419 HIS B 476 ASN ** B 547 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 597 ASN B 629 HIS C 19 ASN C 72 GLN C 74 GLN C 76 ASN C 137 ASN C 145 ASN C 187 HIS C 342 ASN C 374 ASN C 415 HIS C 476 ASN C 547 HIS C 556 GLN C 597 ASN C 629 HIS D 19 ASN D 72 GLN D 74 GLN D 76 ASN D 137 ASN D 145 ASN D 187 HIS D 342 ASN D 366 GLN D 374 ASN D 415 HIS D 419 HIS D 478 GLN ** D 547 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 597 ASN D 629 HIS E 19 ASN E 74 GLN E 76 ASN E 137 ASN E 145 ASN E 187 HIS E 281 ASN E 342 ASN E 366 GLN E 374 ASN E 407 GLN E 476 ASN ** E 547 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 629 HIS F 19 ASN F 72 GLN F 74 GLN F 76 ASN F 137 ASN F 187 HIS F 281 ASN F 342 ASN F 366 GLN F 374 ASN F 415 HIS F 547 HIS F 556 GLN F 597 ASN F 629 HIS G 19 ASN G 72 GLN G 74 GLN G 76 ASN G 137 ASN G 145 ASN G 187 HIS G 281 ASN G 342 ASN G 374 ASN G 415 HIS G 476 ASN G 547 HIS G 556 GLN G 629 HIS H 19 ASN H 72 GLN H 74 GLN H 76 ASN H 137 ASN H 145 ASN H 187 HIS H 281 ASN H 342 ASN H 344 GLN H 366 GLN H 374 ASN H 419 HIS ** H 547 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 556 GLN H 597 ASN I 19 ASN I 72 GLN I 74 GLN I 76 ASN I 137 ASN I 145 ASN I 187 HIS I 300 ASN I 342 ASN I 366 GLN I 374 ASN I 407 GLN I 415 HIS I 476 ASN ** I 547 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 597 ASN I 629 HIS J 19 ASN ** J 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 74 GLN J 137 ASN J 187 HIS J 281 ASN J 342 ASN J 366 GLN J 374 ASN J 415 HIS J 419 HIS J 547 HIS J 556 GLN J 597 ASN J 629 HIS K 19 ASN ** K 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 72 GLN K 74 GLN K 76 ASN K 137 ASN K 145 ASN K 187 HIS K 281 ASN K 342 ASN K 374 ASN K 415 HIS ** K 547 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 556 GLN K 629 HIS L 19 ASN L 72 GLN L 74 GLN L 76 ASN L 137 ASN L 145 ASN L 187 HIS L 281 ASN L 342 ASN L 366 GLN L 374 ASN L 476 ASN ** L 547 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 597 ASN L 629 HIS M 19 ASN M 72 GLN M 74 GLN M 76 ASN M 137 ASN M 145 ASN M 187 HIS M 281 ASN M 300 ASN M 342 ASN M 366 GLN M 374 ASN M 407 GLN M 415 HIS M 547 HIS M 556 GLN M 597 ASN M 629 HIS N 19 ASN ** N 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 72 GLN N 137 ASN N 145 ASN N 187 HIS N 281 ASN N 342 ASN N 374 ASN N 415 HIS N 556 GLN N 597 ASN N 629 HIS O 19 ASN ** O 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 72 GLN O 74 GLN O 76 ASN O 137 ASN O 187 HIS O 281 ASN O 300 ASN ** O 342 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 374 ASN O 415 HIS O 547 HIS O 556 GLN O 597 ASN O 629 HIS P 19 ASN P 72 GLN P 74 GLN P 76 ASN P 109 ASN P 137 ASN P 145 ASN P 187 HIS P 281 ASN P 342 ASN P 344 GLN P 374 ASN P 415 HIS P 556 GLN P 629 HIS AA 19 ASN AA 72 GLN AA 74 GLN AA 76 ASN AA 137 ASN AA 187 HIS AA 281 ASN AA 342 ASN AA 366 GLN AA 374 ASN AA 414 ASN AA 415 HIS AA 476 ASN AA 547 HIS AA 597 ASN AA 629 HIS BB 19 ASN BB 72 GLN BB 74 GLN BB 76 ASN BB 137 ASN BB 145 ASN BB 187 HIS BB 281 ASN BB 342 ASN BB 374 ASN BB 415 HIS BB 476 ASN ** BB 547 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BB 556 GLN BB 597 ASN BB 629 HIS CC 19 ASN CC 74 GLN CC 76 ASN CC 137 ASN CC 145 ASN CC 187 HIS CC 281 ASN CC 342 ASN CC 344 GLN CC 366 GLN CC 374 ASN CC 415 HIS CC 419 HIS ** CC 547 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** CC 597 ASN CC 629 HIS DD 19 ASN ** DD 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DD 74 GLN DD 76 ASN DD 137 ASN DD 145 ASN DD 187 HIS DD 281 ASN DD 300 ASN DD 342 ASN DD 374 ASN DD 407 GLN DD 415 HIS DD 547 HIS DD 597 ASN DD 629 HIS EE 19 ASN EE 72 GLN EE 74 GLN EE 137 ASN EE 145 ASN EE 187 HIS EE 281 ASN EE 342 ASN EE 366 GLN EE 374 ASN EE 414 ASN EE 415 HIS EE 476 ASN ** EE 547 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** EE 597 ASN EE 629 HIS FF 19 ASN FF 72 GLN FF 74 GLN FF 76 ASN FF 137 ASN FF 145 ASN FF 187 HIS FF 281 ASN FF 342 ASN FF 366 GLN FF 374 ASN FF 415 HIS FF 547 HIS FF 556 GLN FF 597 ASN FF 629 HIS GG 19 ASN GG 72 GLN GG 74 GLN GG 76 ASN GG 137 ASN GG 145 ASN GG 187 HIS GG 281 ASN GG 300 ASN GG 342 ASN GG 374 ASN GG 415 HIS GG 476 ASN GG 478 GLN GG 547 HIS GG 556 GLN GG 597 ASN GG 629 HIS HH 19 ASN HH 74 GLN HH 76 ASN HH 137 ASN HH 145 ASN ** HH 187 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** HH 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** HH 342 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** HH 366 GLN HH 374 ASN HH 407 GLN HH 547 HIS HH 556 GLN HH 597 ASN HH 629 HIS II 19 ASN ** II 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** II 74 GLN II 109 ASN II 137 ASN II 187 HIS II 281 ASN ** II 342 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** II 374 ASN II 407 GLN II 415 HIS II 476 ASN II 547 HIS II 556 GLN II 597 ASN II 629 HIS JJ 19 ASN JJ 72 GLN JJ 74 GLN JJ 76 ASN JJ 137 ASN JJ 187 HIS JJ 281 ASN JJ 300 ASN ** JJ 342 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** JJ 374 ASN JJ 476 ASN JJ 547 HIS JJ 556 GLN JJ 629 HIS KK 19 ASN KK 72 GLN KK 74 GLN KK 76 ASN KK 137 ASN KK 145 ASN KK 187 HIS KK 228 GLN KK 281 ASN KK 300 ASN KK 342 ASN KK 374 ASN KK 476 ASN KK 547 HIS KK 556 GLN KK 597 ASN KK 629 HIS LL 19 ASN LL 74 GLN LL 76 ASN LL 137 ASN LL 145 ASN LL 187 HIS LL 281 ASN LL 300 ASN LL 342 ASN LL 344 GLN LL 366 GLN LL 374 ASN LL 547 HIS LL 556 GLN LL 629 HIS MM 19 ASN MM 137 ASN MM 145 ASN MM 187 HIS MM 281 ASN MM 300 ASN MM 342 ASN MM 374 ASN MM 407 GLN MM 415 HIS MM 419 HIS MM 476 ASN MM 556 GLN MM 597 ASN MM 629 HIS NN 19 ASN NN 72 GLN NN 137 ASN NN 145 ASN NN 187 HIS NN 228 GLN NN 281 ASN NN 342 ASN NN 374 ASN ** NN 547 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** NN 556 GLN NN 597 ASN NN 629 HIS OO 19 ASN ** OO 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** OO 72 GLN OO 74 GLN OO 76 ASN OO 137 ASN OO 187 HIS OO 228 GLN ** OO 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** OO 300 ASN OO 342 ASN OO 344 GLN OO 374 ASN OO 478 GLN OO 556 GLN OO 629 HIS PP 19 ASN PP 74 GLN PP 76 ASN PP 137 ASN ** PP 187 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** PP 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** PP 300 ASN ** PP 342 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** PP 374 ASN PP 407 GLN PP 415 HIS PP 547 HIS PP 556 GLN PP 629 HIS Total number of N/Q/H flips: 463 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8111 moved from start: 0.2365 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 157180 Z= 0.220 Angle : 0.667 13.499 213432 Z= 0.339 Chirality : 0.047 0.178 24160 Planarity : 0.006 0.061 27772 Dihedral : 6.945 57.351 23045 Min Nonbonded Distance : 2.102 Molprobity Statistics. All-atom Clashscore : 7.04 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.74 % Favored : 94.26 % Rotamer: Outliers : 3.56 % Allowed : 11.67 % Favored : 84.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.03 % 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: -2.43 (0.05), residues: 19488 helix: -1.74 (0.07), residues: 4228 sheet: -1.11 (0.07), residues: 5728 loop : -1.81 (0.06), residues: 9532 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP C 275 HIS 0.008 0.001 HISOO 419 PHE 0.034 0.002 PHEEE 443 TYR 0.016 0.002 TYRLL 96 ARG 0.009 0.001 ARGNN 323 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 38976 Ramachandran restraints generated. 19488 Oldfield, 0 Emsley, 19488 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 38976 Ramachandran restraints generated. 19488 Oldfield, 0 Emsley, 19488 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3101 residues out of total 17312 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 609 poor density : 2492 time to evaluate : 13.021 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 417 GLU cc_start: 0.6535 (tm-30) cc_final: 0.6217 (pp20) REVERT: A 440 LYS cc_start: 0.7633 (mttt) cc_final: 0.7395 (mttp) REVERT: A 585 MET cc_start: 0.8493 (mtm) cc_final: 0.8287 (mtm) REVERT: B 46 MET cc_start: 0.8737 (mmt) cc_final: 0.8429 (mmt) REVERT: B 247 LYS cc_start: 0.8328 (mmpt) cc_final: 0.8083 (mmtp) REVERT: B 421 LYS cc_start: 0.8383 (ttpp) cc_final: 0.8144 (ttpt) REVERT: B 444 ARG cc_start: 0.8408 (mtm-85) cc_final: 0.8078 (mtm-85) REVERT: B 461 LEU cc_start: 0.8592 (pp) cc_final: 0.8235 (pp) REVERT: B 562 LYS cc_start: 0.7824 (ttmt) cc_final: 0.7161 (tppt) REVERT: B 585 MET cc_start: 0.8367 (mtm) cc_final: 0.7859 (mtt) REVERT: C 46 MET cc_start: 0.8594 (mmt) cc_final: 0.8380 (mmt) REVERT: C 440 LYS cc_start: 0.7851 (mttt) cc_final: 0.7611 (mttp) REVERT: C 462 PHE cc_start: 0.7216 (t80) cc_final: 0.6767 (t80) REVERT: D 74 GLN cc_start: 0.8320 (tt0) cc_final: 0.8045 (tt0) REVERT: D 421 LYS cc_start: 0.8235 (ttpp) cc_final: 0.7883 (ttpt) REVERT: D 462 PHE cc_start: 0.6982 (t80) cc_final: 0.6675 (t80) REVERT: D 628 ILE cc_start: 0.9038 (OUTLIER) cc_final: 0.8823 (tt) REVERT: E 421 LYS cc_start: 0.8298 (ttpp) cc_final: 0.8042 (ttpt) REVERT: E 440 LYS cc_start: 0.7684 (mttt) cc_final: 0.7446 (mttp) REVERT: E 507 PHE cc_start: 0.7800 (m-80) cc_final: 0.7566 (m-80) REVERT: E 597 ASN cc_start: 0.8177 (t0) cc_final: 0.7822 (t0) REVERT: F 46 MET cc_start: 0.8769 (mmt) cc_final: 0.8491 (mmt) REVERT: F 247 LYS cc_start: 0.8308 (mmpt) cc_final: 0.8070 (mmtp) REVERT: F 417 GLU cc_start: 0.7045 (pp20) cc_final: 0.6844 (pp20) REVERT: F 461 LEU cc_start: 0.8674 (pp) cc_final: 0.8352 (pp) REVERT: F 562 LYS cc_start: 0.7859 (ttmt) cc_final: 0.7233 (tppt) REVERT: F 585 MET cc_start: 0.8341 (mtm) cc_final: 0.7799 (mtt) REVERT: G 74 GLN cc_start: 0.8358 (tt0) cc_final: 0.8102 (tt0) REVERT: G 325 TYR cc_start: 0.8628 (m-80) cc_final: 0.8145 (m-80) REVERT: G 383 LEU cc_start: 0.8403 (tt) cc_final: 0.8183 (tt) REVERT: G 421 LYS cc_start: 0.8353 (ttpp) cc_final: 0.8026 (ttpt) REVERT: G 440 LYS cc_start: 0.7790 (mttt) cc_final: 0.7559 (mttp) REVERT: G 462 PHE cc_start: 0.7267 (t80) cc_final: 0.6823 (t80) REVERT: G 597 ASN cc_start: 0.7880 (t0) cc_final: 0.7664 (t0) REVERT: H 74 GLN cc_start: 0.8300 (tt0) cc_final: 0.8029 (tt0) REVERT: H 384 GLU cc_start: 0.7841 (OUTLIER) cc_final: 0.7614 (tp30) REVERT: H 421 LYS cc_start: 0.8293 (ttpp) cc_final: 0.7950 (ttpt) REVERT: H 585 MET cc_start: 0.8360 (mtm) cc_final: 0.7952 (mtt) REVERT: H 628 ILE cc_start: 0.8966 (OUTLIER) cc_final: 0.8737 (tt) REVERT: I 421 LYS cc_start: 0.8293 (ttpp) cc_final: 0.7866 (ttpt) REVERT: I 440 LYS cc_start: 0.7662 (mttt) cc_final: 0.7404 (mttp) REVERT: J 46 MET cc_start: 0.8650 (mmt) cc_final: 0.8359 (mmt) REVERT: J 461 LEU cc_start: 0.8700 (pp) cc_final: 0.8394 (pp) REVERT: K 36 ASN cc_start: 0.8934 (OUTLIER) cc_final: 0.8727 (t0) REVERT: K 421 LYS cc_start: 0.8272 (ttpp) cc_final: 0.7964 (ttmt) REVERT: K 440 LYS cc_start: 0.7801 (mttt) cc_final: 0.7550 (mttp) REVERT: K 556 GLN cc_start: 0.8103 (tt0) cc_final: 0.7828 (tp40) REVERT: L 371 LEU cc_start: 0.8167 (mt) cc_final: 0.7857 (mt) REVERT: L 384 GLU cc_start: 0.7752 (OUTLIER) cc_final: 0.7452 (tp30) REVERT: L 433 GLU cc_start: 0.7576 (OUTLIER) cc_final: 0.6791 (tp30) REVERT: L 461 LEU cc_start: 0.8749 (pp) cc_final: 0.8449 (pp) REVERT: L 474 MET cc_start: 0.8410 (OUTLIER) cc_final: 0.7983 (mtp) REVERT: L 585 MET cc_start: 0.8378 (mtm) cc_final: 0.8012 (mtt) REVERT: L 628 ILE cc_start: 0.9041 (OUTLIER) cc_final: 0.8832 (tt) REVERT: M 417 GLU cc_start: 0.6788 (pp20) cc_final: 0.6570 (pp20) REVERT: N 46 MET cc_start: 0.8627 (mmt) cc_final: 0.8360 (mmt) REVERT: N 344 GLN cc_start: 0.7522 (OUTLIER) cc_final: 0.7293 (pt0) REVERT: N 461 LEU cc_start: 0.8747 (OUTLIER) cc_final: 0.8451 (pp) REVERT: N 469 LYS cc_start: 0.8566 (ptpt) cc_final: 0.8361 (ptpt) REVERT: N 537 LEU cc_start: 0.8370 (tp) cc_final: 0.8138 (tt) REVERT: N 545 SER cc_start: 0.8144 (m) cc_final: 0.7846 (p) REVERT: N 561 VAL cc_start: 0.8840 (p) cc_final: 0.8596 (p) REVERT: N 617 GLU cc_start: 0.7192 (tp30) cc_final: 0.6951 (mm-30) REVERT: P 384 GLU cc_start: 0.7932 (OUTLIER) cc_final: 0.7665 (tp30) REVERT: P 471 ILE cc_start: 0.8762 (mt) cc_final: 0.8288 (pt) REVERT: P 545 SER cc_start: 0.8059 (m) cc_final: 0.7784 (p) REVERT: P 575 ARG cc_start: 0.7759 (mtm-85) cc_final: 0.7519 (mtm180) REVERT: AA 46 MET cc_start: 0.8724 (mmt) cc_final: 0.8414 (mmm) REVERT: AA 417 GLU cc_start: 0.6973 (pp20) cc_final: 0.6763 (pp20) REVERT: AA 461 LEU cc_start: 0.8689 (pp) cc_final: 0.8342 (pp) REVERT: AA 562 LYS cc_start: 0.7735 (ttmt) cc_final: 0.7027 (tppt) REVERT: AA 585 MET cc_start: 0.8287 (mtm) cc_final: 0.7845 (mtt) REVERT: BB 36 ASN cc_start: 0.8947 (OUTLIER) cc_final: 0.8747 (t0) REVERT: BB 74 GLN cc_start: 0.8355 (tt0) cc_final: 0.8144 (tt0) REVERT: BB 325 TYR cc_start: 0.8648 (m-80) cc_final: 0.8206 (m-80) REVERT: BB 440 LYS cc_start: 0.7850 (mttt) cc_final: 0.7610 (mttp) REVERT: CC 205 ARG cc_start: 0.8352 (OUTLIER) cc_final: 0.7994 (mtp85) REVERT: CC 384 GLU cc_start: 0.7999 (OUTLIER) cc_final: 0.7786 (tp30) REVERT: CC 421 LYS cc_start: 0.8319 (ttpp) cc_final: 0.8013 (ttpt) REVERT: CC 585 MET cc_start: 0.8356 (mtm) cc_final: 0.7863 (mtt) REVERT: CC 628 ILE cc_start: 0.9015 (OUTLIER) cc_final: 0.8796 (tt) REVERT: DD 312 LYS cc_start: 0.8632 (OUTLIER) cc_final: 0.8290 (mtmt) REVERT: EE 46 MET cc_start: 0.8690 (mmt) cc_final: 0.8442 (mmm) REVERT: EE 461 LEU cc_start: 0.8685 (OUTLIER) cc_final: 0.8402 (pp) REVERT: EE 585 MET cc_start: 0.8281 (mtm) cc_final: 0.7855 (mtt) REVERT: GG 384 GLU cc_start: 0.7872 (OUTLIER) cc_final: 0.7660 (tp30) REVERT: GG 471 ILE cc_start: 0.8692 (mt) cc_final: 0.8202 (pt) REVERT: GG 575 ARG cc_start: 0.7787 (mtm-85) cc_final: 0.7586 (mpp80) REVERT: HH 558 SER cc_start: 0.9091 (OUTLIER) cc_final: 0.8864 (m) REVERT: HH 585 MET cc_start: 0.8242 (mtm) cc_final: 0.7841 (mtt) REVERT: II 41 ASP cc_start: 0.7649 (p0) cc_final: 0.7441 (p0) REVERT: II 46 MET cc_start: 0.8507 (mmt) cc_final: 0.8223 (mmm) REVERT: II 156 LYS cc_start: 0.8248 (tppt) cc_final: 0.7955 (tppt) REVERT: II 160 ASP cc_start: 0.7448 (m-30) cc_final: 0.7188 (m-30) REVERT: II 344 GLN cc_start: 0.7357 (pt0) cc_final: 0.7119 (pt0) REVERT: II 408 ILE cc_start: 0.8838 (mt) cc_final: 0.8601 (mp) REVERT: II 421 LYS cc_start: 0.8269 (ttpt) cc_final: 0.7839 (pttt) REVERT: II 461 LEU cc_start: 0.8743 (OUTLIER) cc_final: 0.8442 (pp) REVERT: II 558 SER cc_start: 0.9014 (OUTLIER) cc_final: 0.8812 (m) REVERT: II 585 MET cc_start: 0.8419 (mtm) cc_final: 0.8116 (mtt) REVERT: JJ 421 LYS cc_start: 0.8180 (ttpp) cc_final: 0.7823 (ttmm) REVERT: JJ 425 LYS cc_start: 0.8517 (OUTLIER) cc_final: 0.8180 (mtpt) REVERT: JJ 585 MET cc_start: 0.8198 (mtm) cc_final: 0.7723 (mtt) REVERT: KK 461 LEU cc_start: 0.8719 (OUTLIER) cc_final: 0.8490 (pp) REVERT: KK 471 ILE cc_start: 0.8590 (mt) cc_final: 0.8174 (pt) REVERT: LL 585 MET cc_start: 0.8305 (mtm) cc_final: 0.7856 (mtt) REVERT: MM 46 MET cc_start: 0.8629 (mmt) cc_final: 0.8413 (mmm) REVERT: MM 100 THR cc_start: 0.8574 (t) cc_final: 0.8371 (m) REVERT: MM 160 ASP cc_start: 0.7473 (m-30) cc_final: 0.7258 (m-30) REVERT: MM 421 LYS cc_start: 0.8175 (ttpt) cc_final: 0.7756 (pttt) REVERT: MM 447 TRP cc_start: 0.7472 (t60) cc_final: 0.7250 (t60) REVERT: MM 471 ILE cc_start: 0.8742 (OUTLIER) cc_final: 0.8208 (pt) REVERT: MM 488 ARG cc_start: 0.7890 (mtm110) cc_final: 0.7677 (mtm-85) REVERT: NN 250 LEU cc_start: 0.8659 (OUTLIER) cc_final: 0.8370 (mm) REVERT: NN 421 LYS cc_start: 0.8238 (ttpp) cc_final: 0.7813 (ttmm) REVERT: NN 440 LYS cc_start: 0.7920 (mttt) cc_final: 0.7675 (mttp) REVERT: NN 462 PHE cc_start: 0.7444 (t80) cc_final: 0.7172 (t80) REVERT: NN 585 MET cc_start: 0.8110 (mtm) cc_final: 0.7595 (mtt) REVERT: OO 384 GLU cc_start: 0.7890 (OUTLIER) cc_final: 0.7387 (tp30) REVERT: OO 471 ILE cc_start: 0.8690 (mt) cc_final: 0.8269 (pt) REVERT: OO 545 SER cc_start: 0.7996 (m) cc_final: 0.7734 (p) REVERT: OO 575 ARG cc_start: 0.7741 (mtm-85) cc_final: 0.7440 (mtm180) REVERT: PP 325 TYR cc_start: 0.8294 (m-80) cc_final: 0.8056 (m-80) REVERT: PP 421 LYS cc_start: 0.8203 (ttpp) cc_final: 0.7916 (ttmm) REVERT: PP 558 SER cc_start: 0.9076 (OUTLIER) cc_final: 0.8859 (m) outliers start: 609 outliers final: 162 residues processed: 2829 average time/residue: 2.0189 time to fit residues: 8350.3601 Evaluate side-chains 2176 residues out of total 17312 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 189 poor density : 1987 time to evaluate : 13.071 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 156 LYS Chi-restraints excluded: chain A residue 471 ILE Chi-restraints excluded: chain A residue 492 ASN Chi-restraints excluded: chain A residue 497 VAL Chi-restraints excluded: chain A residue 628 ILE Chi-restraints excluded: chain B residue 119 MET Chi-restraints excluded: chain B residue 406 SER Chi-restraints excluded: chain B residue 467 SER Chi-restraints excluded: chain B residue 492 ASN Chi-restraints excluded: chain B residue 497 VAL Chi-restraints excluded: chain B residue 558 SER Chi-restraints excluded: chain B residue 628 ILE Chi-restraints excluded: chain C residue 336 LEU Chi-restraints excluded: chain C residue 406 SER Chi-restraints excluded: chain C residue 492 ASN Chi-restraints excluded: chain C residue 497 VAL Chi-restraints excluded: chain C residue 558 SER Chi-restraints excluded: chain C residue 590 THR Chi-restraints excluded: chain D residue 165 LEU Chi-restraints excluded: chain D residue 336 LEU Chi-restraints excluded: chain D residue 471 ILE Chi-restraints excluded: chain D residue 497 VAL Chi-restraints excluded: chain D residue 628 ILE Chi-restraints excluded: chain E residue 492 ASN Chi-restraints excluded: chain E residue 497 VAL Chi-restraints excluded: chain E residue 628 ILE Chi-restraints excluded: chain F residue 48 LEU Chi-restraints excluded: chain F residue 119 MET Chi-restraints excluded: chain F residue 406 SER Chi-restraints excluded: chain F residue 443 PHE Chi-restraints excluded: chain F residue 467 SER Chi-restraints excluded: chain F residue 492 ASN Chi-restraints excluded: chain F residue 497 VAL Chi-restraints excluded: chain F residue 558 SER Chi-restraints excluded: chain G residue 336 LEU Chi-restraints excluded: chain G residue 406 SER Chi-restraints excluded: chain G residue 471 ILE Chi-restraints excluded: chain G residue 492 ASN Chi-restraints excluded: chain G residue 497 VAL Chi-restraints excluded: chain G residue 558 SER Chi-restraints excluded: chain G residue 590 THR Chi-restraints excluded: chain H residue 165 LEU Chi-restraints excluded: chain H residue 336 LEU Chi-restraints excluded: chain H residue 384 GLU Chi-restraints excluded: chain H residue 497 VAL Chi-restraints excluded: chain H residue 628 ILE Chi-restraints excluded: chain I residue 336 LEU Chi-restraints excluded: chain I residue 492 ASN Chi-restraints excluded: chain I residue 497 VAL Chi-restraints excluded: chain I residue 628 ILE Chi-restraints excluded: chain J residue 426 VAL Chi-restraints excluded: chain J residue 467 SER Chi-restraints excluded: chain J residue 492 ASN Chi-restraints excluded: chain J residue 497 VAL Chi-restraints excluded: chain K residue 36 ASN Chi-restraints excluded: chain K residue 336 LEU Chi-restraints excluded: chain K residue 467 SER Chi-restraints excluded: chain K residue 492 ASN Chi-restraints excluded: chain K residue 497 VAL Chi-restraints excluded: chain K residue 558 SER Chi-restraints excluded: chain K residue 590 THR Chi-restraints excluded: chain L residue 72 GLN Chi-restraints excluded: chain L residue 165 LEU Chi-restraints excluded: chain L residue 336 LEU Chi-restraints excluded: chain L residue 384 GLU Chi-restraints excluded: chain L residue 433 GLU Chi-restraints excluded: chain L residue 474 MET Chi-restraints excluded: chain L residue 628 ILE Chi-restraints excluded: chain M residue 467 SER Chi-restraints excluded: chain M residue 471 ILE Chi-restraints excluded: chain M residue 492 ASN Chi-restraints excluded: chain M residue 558 SER Chi-restraints excluded: chain M residue 590 THR Chi-restraints excluded: chain M residue 615 LEU Chi-restraints excluded: chain M residue 628 ILE Chi-restraints excluded: chain N residue 84 LEU Chi-restraints excluded: chain N residue 344 GLN Chi-restraints excluded: chain N residue 461 LEU Chi-restraints excluded: chain N residue 492 ASN Chi-restraints excluded: chain O residue 430 THR Chi-restraints excluded: chain O residue 471 ILE Chi-restraints excluded: chain O residue 492 ASN Chi-restraints excluded: chain O residue 497 VAL Chi-restraints excluded: chain O residue 558 SER Chi-restraints excluded: chain O residue 561 VAL Chi-restraints excluded: chain O residue 590 THR Chi-restraints excluded: chain O residue 628 ILE Chi-restraints excluded: chain P residue 152 SER Chi-restraints excluded: chain P residue 384 GLU Chi-restraints excluded: chain P residue 628 ILE Chi-restraints excluded: chain AA residue 119 MET Chi-restraints excluded: chain AA residue 406 SER Chi-restraints excluded: chain AA residue 492 ASN Chi-restraints excluded: chain BB residue 36 ASN Chi-restraints excluded: chain BB residue 225 LEU Chi-restraints excluded: chain BB residue 336 LEU Chi-restraints excluded: chain BB residue 467 SER Chi-restraints excluded: chain BB residue 497 VAL Chi-restraints excluded: chain BB residue 558 SER Chi-restraints excluded: chain BB residue 590 THR Chi-restraints excluded: chain CC residue 72 GLN Chi-restraints excluded: chain CC residue 165 LEU Chi-restraints excluded: chain CC residue 205 ARG Chi-restraints excluded: chain CC residue 225 LEU Chi-restraints excluded: chain CC residue 336 LEU Chi-restraints excluded: chain CC residue 384 GLU Chi-restraints excluded: chain CC residue 497 VAL Chi-restraints excluded: chain CC residue 628 ILE Chi-restraints excluded: chain DD residue 156 LYS Chi-restraints excluded: chain DD residue 312 LYS Chi-restraints excluded: chain DD residue 406 SER Chi-restraints excluded: chain DD residue 431 VAL Chi-restraints excluded: chain DD residue 467 SER Chi-restraints excluded: chain DD residue 471 ILE Chi-restraints excluded: chain DD residue 492 ASN Chi-restraints excluded: chain DD residue 628 ILE Chi-restraints excluded: chain EE residue 48 LEU Chi-restraints excluded: chain EE residue 245 LEU Chi-restraints excluded: chain EE residue 461 LEU Chi-restraints excluded: chain EE residue 476 ASN Chi-restraints excluded: chain EE residue 492 ASN Chi-restraints excluded: chain EE residue 537 LEU Chi-restraints excluded: chain FF residue 471 ILE Chi-restraints excluded: chain FF residue 492 ASN Chi-restraints excluded: chain FF residue 497 VAL Chi-restraints excluded: chain FF residue 552 SER Chi-restraints excluded: chain FF residue 558 SER Chi-restraints excluded: chain FF residue 561 VAL Chi-restraints excluded: chain FF residue 590 THR Chi-restraints excluded: chain GG residue 72 GLN Chi-restraints excluded: chain GG residue 384 GLU Chi-restraints excluded: chain GG residue 561 VAL Chi-restraints excluded: chain HH residue 467 SER Chi-restraints excluded: chain HH residue 471 ILE Chi-restraints excluded: chain HH residue 492 ASN Chi-restraints excluded: chain HH residue 558 SER Chi-restraints excluded: chain HH residue 561 VAL Chi-restraints excluded: chain HH residue 590 THR Chi-restraints excluded: chain HH residue 615 LEU Chi-restraints excluded: chain II residue 48 LEU Chi-restraints excluded: chain II residue 356 MET Chi-restraints excluded: chain II residue 461 LEU Chi-restraints excluded: chain II residue 492 ASN Chi-restraints excluded: chain II residue 558 SER Chi-restraints excluded: chain II residue 561 VAL Chi-restraints excluded: chain II residue 628 ILE Chi-restraints excluded: chain JJ residue 216 ARG Chi-restraints excluded: chain JJ residue 425 LYS Chi-restraints excluded: chain JJ residue 467 SER Chi-restraints excluded: chain JJ residue 492 ASN Chi-restraints excluded: chain JJ residue 497 VAL Chi-restraints excluded: chain JJ residue 558 SER Chi-restraints excluded: chain JJ residue 561 VAL Chi-restraints excluded: chain JJ residue 590 THR Chi-restraints excluded: chain KK residue 225 LEU Chi-restraints excluded: chain KK residue 406 SER Chi-restraints excluded: chain KK residue 461 LEU Chi-restraints excluded: chain KK residue 552 SER Chi-restraints excluded: chain KK residue 561 VAL Chi-restraints excluded: chain LL residue 406 SER Chi-restraints excluded: chain LL residue 430 THR Chi-restraints excluded: chain LL residue 471 ILE Chi-restraints excluded: chain LL residue 492 ASN Chi-restraints excluded: chain LL residue 590 THR Chi-restraints excluded: chain LL residue 615 LEU Chi-restraints excluded: chain LL residue 628 ILE Chi-restraints excluded: chain MM residue 48 LEU Chi-restraints excluded: chain MM residue 471 ILE Chi-restraints excluded: chain MM residue 492 ASN Chi-restraints excluded: chain MM residue 558 SER Chi-restraints excluded: chain MM residue 628 ILE Chi-restraints excluded: chain NN residue 57 GLU Chi-restraints excluded: chain NN residue 250 LEU Chi-restraints excluded: chain NN residue 300 ASN Chi-restraints excluded: chain NN residue 492 ASN Chi-restraints excluded: chain NN residue 497 VAL Chi-restraints excluded: chain NN residue 509 VAL Chi-restraints excluded: chain NN residue 558 SER Chi-restraints excluded: chain NN residue 590 THR Chi-restraints excluded: chain OO residue 384 GLU Chi-restraints excluded: chain PP residue 108 VAL Chi-restraints excluded: chain PP residue 430 THR Chi-restraints excluded: chain PP residue 471 ILE Chi-restraints excluded: chain PP residue 492 ASN Chi-restraints excluded: chain PP residue 558 SER Chi-restraints excluded: chain PP residue 590 THR Chi-restraints excluded: chain PP residue 597 ASN Chi-restraints excluded: chain PP residue 615 LEU Chi-restraints excluded: chain PP residue 628 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1952 random chunks: chunk 985 optimal weight: 1.9990 chunk 550 optimal weight: 0.7980 chunk 1475 optimal weight: 6.9990 chunk 1207 optimal weight: 10.0000 chunk 488 optimal weight: 10.0000 chunk 1775 optimal weight: 2.9990 chunk 1918 optimal weight: 0.5980 chunk 1581 optimal weight: 7.9990 chunk 1761 optimal weight: 10.0000 chunk 605 optimal weight: 5.9990 chunk 1424 optimal weight: 4.9990 overall best weight: 2.2786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 80 ASN A 109 ASN A 123 GLN A 476 ASN A 597 ASN B 36 ASN B 74 GLN B 76 ASN B 109 ASN B 476 ASN B 597 ASN C 36 ASN C 72 GLN C 74 GLN ** C 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 476 ASN D 36 ASN D 39 ASN D 99 ASN D 109 ASN D 145 ASN ** D 547 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 597 ASN E 36 ASN E 39 ASN E 80 ASN E 99 ASN E 109 ASN E 123 GLN E 281 ASN E 476 ASN E 547 HIS F 36 ASN F 109 ASN F 476 ASN F 556 GLN F 597 ASN G 36 ASN G 72 GLN ** G 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 476 ASN H 36 ASN H 109 ASN H 145 ASN H 597 ASN I 36 ASN I 39 ASN I 80 ASN I 99 ASN I 109 ASN I 123 GLN I 145 ASN I 300 ASN I 476 ASN ** I 591 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 597 ASN J 39 ASN J 99 ASN J 109 ASN J 123 GLN J 476 ASN J 556 GLN J 597 ASN ** K 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 109 ASN K 476 ASN K 597 ASN L 36 ASN L 72 GLN L 109 ASN L 145 ASN L 344 GLN L 476 ASN L 597 ASN M 80 ASN M 109 ASN ** M 591 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 597 ASN N 74 GLN N 76 ASN N 109 ASN N 366 GLN N 597 ASN O 36 ASN O 72 GLN ** O 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 342 ASN O 366 GLN O 478 GLN AA 36 ASN AA 109 ASN AA 476 ASN AA 597 ASN ** BB 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BB 476 ASN CC 109 ASN CC 145 ASN ** CC 547 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** CC 597 ASN DD 80 ASN DD 109 ASN DD 123 GLN DD 281 ASN DD 597 ASN EE 36 ASN EE 109 ASN ** EE 591 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** EE 597 ASN FF 36 ASN ** FF 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** FF 109 ASN FF 476 ASN FF 597 ASN GG 36 ASN GG 39 ASN GG 72 GLN GG 99 ASN GG 109 ASN GG 366 GLN GG 476 ASN GG 556 GLN GG 597 ASN HH 39 ASN ** HH 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** HH 99 ASN HH 109 ASN HH 123 GLN HH 187 HIS HH 281 ASN ** HH 342 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** II 36 ASN II 342 ASN II 476 ASN II 478 GLN II 597 ASN JJ 36 ASN JJ 123 GLN JJ 342 ASN JJ 476 ASN KK 36 ASN KK 109 ASN KK 366 GLN KK 556 GLN KK 597 ASN LL 36 ASN LL 39 ASN ** LL 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** LL 99 ASN LL 109 ASN MM 36 ASN MM 109 ASN MM 366 GLN MM 476 ASN ** MM 591 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** MM 597 ASN NN 36 ASN NN 74 GLN NN 76 ASN NN 109 ASN NN 597 ASN OO 36 ASN OO 39 ASN OO 99 ASN OO 109 ASN OO 281 ASN OO 366 GLN PP 36 ASN PP 39 ASN ** PP 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** PP 99 ASN PP 187 HIS PP 281 ASN PP 342 ASN PP 366 GLN Total number of N/Q/H flips: 158 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8147 moved from start: 0.2803 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.058 157180 Z= 0.265 Angle : 0.650 13.867 213432 Z= 0.327 Chirality : 0.048 0.248 24160 Planarity : 0.006 0.053 27772 Dihedral : 6.525 57.199 22994 Min Nonbonded Distance : 2.061 Molprobity Statistics. All-atom Clashscore : 6.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.75 % Favored : 93.25 % Rotamer: Outliers : 4.96 % Allowed : 12.52 % Favored : 82.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.03 % 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: -1.64 (0.06), residues: 19488 helix: -0.46 (0.08), residues: 4204 sheet: -0.55 (0.07), residues: 5504 loop : -1.67 (0.06), residues: 9780 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRPII 275 HIS 0.007 0.001 HISMM 419 PHE 0.030 0.002 PHEAA 443 TYR 0.012 0.001 TYR A 413 ARG 0.007 0.001 ARGLL 44 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 38976 Ramachandran restraints generated. 19488 Oldfield, 0 Emsley, 19488 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 38976 Ramachandran restraints generated. 19488 Oldfield, 0 Emsley, 19488 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3023 residues out of total 17312 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 847 poor density : 2176 time to evaluate : 13.312 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 325 TYR cc_start: 0.8618 (m-80) cc_final: 0.8303 (m-80) REVERT: A 417 GLU cc_start: 0.6580 (tm-30) cc_final: 0.6256 (pp20) REVERT: A 433 GLU cc_start: 0.7527 (OUTLIER) cc_final: 0.6784 (tp30) REVERT: B 36 ASN cc_start: 0.9005 (OUTLIER) cc_final: 0.8758 (t0) REVERT: B 85 GLU cc_start: 0.7586 (OUTLIER) cc_final: 0.7362 (mt-10) REVERT: B 383 LEU cc_start: 0.8660 (tt) cc_final: 0.8345 (tt) REVERT: B 417 GLU cc_start: 0.7139 (pp20) cc_final: 0.6919 (pp20) REVERT: B 421 LYS cc_start: 0.8308 (ttpp) cc_final: 0.7913 (ttpt) REVERT: B 461 LEU cc_start: 0.8619 (OUTLIER) cc_final: 0.8304 (pp) REVERT: B 488 ARG cc_start: 0.7837 (mtm-85) cc_final: 0.7449 (mtm-85) REVERT: B 562 LYS cc_start: 0.7894 (ttmt) cc_final: 0.7265 (tppt) REVERT: B 585 MET cc_start: 0.8345 (mtm) cc_final: 0.7835 (mtt) REVERT: C 440 LYS cc_start: 0.7841 (mttt) cc_final: 0.7579 (mttp) REVERT: C 461 LEU cc_start: 0.8500 (OUTLIER) cc_final: 0.8094 (pt) REVERT: D 205 ARG cc_start: 0.8418 (OUTLIER) cc_final: 0.8033 (mtp85) REVERT: D 421 LYS cc_start: 0.8269 (ttpp) cc_final: 0.8044 (ttpt) REVERT: D 433 GLU cc_start: 0.7584 (OUTLIER) cc_final: 0.6870 (tp30) REVERT: D 585 MET cc_start: 0.8274 (mtm) cc_final: 0.7840 (mtt) REVERT: E 325 TYR cc_start: 0.8607 (m-80) cc_final: 0.8259 (m-80) REVERT: E 421 LYS cc_start: 0.8293 (ttpp) cc_final: 0.7765 (ttpt) REVERT: E 440 LYS cc_start: 0.7688 (mttt) cc_final: 0.7443 (mttp) REVERT: E 597 ASN cc_start: 0.8163 (t0) cc_final: 0.7822 (t0) REVERT: F 36 ASN cc_start: 0.8995 (OUTLIER) cc_final: 0.8793 (t0) REVERT: F 461 LEU cc_start: 0.8682 (OUTLIER) cc_final: 0.8396 (pt) REVERT: F 488 ARG cc_start: 0.7849 (mtm-85) cc_final: 0.7458 (mtm-85) REVERT: F 556 GLN cc_start: 0.8389 (OUTLIER) cc_final: 0.7958 (tp40) REVERT: F 562 LYS cc_start: 0.7919 (ttmt) cc_final: 0.7332 (tppt) REVERT: F 585 MET cc_start: 0.8298 (mtm) cc_final: 0.7818 (mtt) REVERT: G 205 ARG cc_start: 0.8512 (OUTLIER) cc_final: 0.8128 (mtp85) REVERT: G 383 LEU cc_start: 0.8420 (tt) cc_final: 0.8196 (tt) REVERT: G 384 GLU cc_start: 0.7889 (OUTLIER) cc_final: 0.7578 (tp30) REVERT: G 421 LYS cc_start: 0.8388 (ttpp) cc_final: 0.7937 (pttt) REVERT: G 440 LYS cc_start: 0.7777 (mttt) cc_final: 0.7529 (mttp) REVERT: G 597 ASN cc_start: 0.7875 (t0) cc_final: 0.7659 (t0) REVERT: G 617 GLU cc_start: 0.6987 (OUTLIER) cc_final: 0.6726 (mm-30) REVERT: H 421 LYS cc_start: 0.8290 (ttpp) cc_final: 0.8073 (ttpt) REVERT: H 433 GLU cc_start: 0.7586 (OUTLIER) cc_final: 0.6878 (tp30) REVERT: H 585 MET cc_start: 0.8371 (mtm) cc_final: 0.8081 (mtt) REVERT: I 421 LYS cc_start: 0.8344 (ttpp) cc_final: 0.8027 (ttpt) REVERT: I 585 MET cc_start: 0.8317 (mtm) cc_final: 0.7536 (mtt) REVERT: J 85 GLU cc_start: 0.7529 (OUTLIER) cc_final: 0.7289 (mt-10) REVERT: J 383 LEU cc_start: 0.8609 (OUTLIER) cc_final: 0.8391 (tt) REVERT: J 417 GLU cc_start: 0.7127 (pp20) cc_final: 0.6908 (pp20) REVERT: J 461 LEU cc_start: 0.8691 (OUTLIER) cc_final: 0.8393 (pp) REVERT: K 36 ASN cc_start: 0.9011 (OUTLIER) cc_final: 0.8810 (t0) REVERT: K 205 ARG cc_start: 0.8508 (OUTLIER) cc_final: 0.8129 (mtp85) REVERT: K 384 GLU cc_start: 0.7879 (OUTLIER) cc_final: 0.7623 (mt-10) REVERT: K 421 LYS cc_start: 0.8291 (ttpp) cc_final: 0.7887 (ttpt) REVERT: K 433 GLU cc_start: 0.7485 (OUTLIER) cc_final: 0.7110 (tt0) REVERT: K 556 GLN cc_start: 0.8119 (tt0) cc_final: 0.7869 (tp40) REVERT: K 617 GLU cc_start: 0.6940 (OUTLIER) cc_final: 0.6687 (mm-30) REVERT: L 205 ARG cc_start: 0.8409 (OUTLIER) cc_final: 0.8011 (mtp85) REVERT: L 371 LEU cc_start: 0.8243 (mt) cc_final: 0.7951 (mt) REVERT: L 461 LEU cc_start: 0.8623 (OUTLIER) cc_final: 0.8333 (pp) REVERT: L 474 MET cc_start: 0.8382 (OUTLIER) cc_final: 0.7998 (mtp) REVERT: L 585 MET cc_start: 0.8392 (mtm) cc_final: 0.8056 (mtt) REVERT: M 125 LYS cc_start: 0.8500 (OUTLIER) cc_final: 0.8287 (tmmt) REVERT: M 617 GLU cc_start: 0.7418 (OUTLIER) cc_final: 0.7023 (mm-30) REVERT: N 383 LEU cc_start: 0.8647 (OUTLIER) cc_final: 0.8360 (tt) REVERT: N 461 LEU cc_start: 0.8684 (pp) cc_final: 0.8372 (pp) REVERT: N 537 LEU cc_start: 0.8428 (tp) cc_final: 0.8143 (tt) REVERT: N 545 SER cc_start: 0.8159 (m) cc_final: 0.7865 (p) REVERT: N 561 VAL cc_start: 0.8918 (p) cc_final: 0.8709 (p) REVERT: N 614 ARG cc_start: 0.8519 (OUTLIER) cc_final: 0.7545 (ttp80) REVERT: P 36 ASN cc_start: 0.9068 (OUTLIER) cc_final: 0.8850 (t0) REVERT: P 433 GLU cc_start: 0.7689 (OUTLIER) cc_final: 0.6797 (tp30) REVERT: P 471 ILE cc_start: 0.8709 (mt) cc_final: 0.8253 (pt) REVERT: P 474 MET cc_start: 0.8445 (OUTLIER) cc_final: 0.7991 (mtp) REVERT: P 545 SER cc_start: 0.8081 (m) cc_final: 0.7837 (p) REVERT: AA 356 MET cc_start: 0.5496 (mmp) cc_final: 0.4970 (ppp) REVERT: AA 383 LEU cc_start: 0.8658 (OUTLIER) cc_final: 0.8363 (tt) REVERT: AA 433 GLU cc_start: 0.7557 (OUTLIER) cc_final: 0.7249 (tt0) REVERT: AA 562 LYS cc_start: 0.7810 (ttmt) cc_final: 0.7142 (tppt) REVERT: AA 585 MET cc_start: 0.8306 (mtm) cc_final: 0.7862 (mtt) REVERT: BB 36 ASN cc_start: 0.8997 (OUTLIER) cc_final: 0.8796 (t0) REVERT: BB 205 ARG cc_start: 0.8498 (OUTLIER) cc_final: 0.8093 (mtp85) REVERT: BB 250 LEU cc_start: 0.8630 (OUTLIER) cc_final: 0.8334 (mm) REVERT: BB 384 GLU cc_start: 0.7910 (OUTLIER) cc_final: 0.7599 (tp30) REVERT: BB 421 LYS cc_start: 0.8356 (ttpp) cc_final: 0.8055 (ttpt) REVERT: BB 440 LYS cc_start: 0.7884 (mttt) cc_final: 0.7650 (mttp) REVERT: CC 205 ARG cc_start: 0.8369 (OUTLIER) cc_final: 0.8011 (mtp85) REVERT: CC 421 LYS cc_start: 0.8317 (ttpp) cc_final: 0.8053 (ttpt) REVERT: CC 433 GLU cc_start: 0.7601 (OUTLIER) cc_final: 0.6876 (tp30) REVERT: CC 474 MET cc_start: 0.8260 (OUTLIER) cc_final: 0.7854 (mtp) REVERT: CC 585 MET cc_start: 0.8323 (mtm) cc_final: 0.7848 (mtt) REVERT: CC 617 GLU cc_start: 0.7260 (OUTLIER) cc_final: 0.6986 (mm-30) REVERT: DD 125 LYS cc_start: 0.8403 (OUTLIER) cc_final: 0.8177 (tmmt) REVERT: DD 312 LYS cc_start: 0.8688 (OUTLIER) cc_final: 0.8336 (mtmt) REVERT: EE 36 ASN cc_start: 0.8970 (OUTLIER) cc_final: 0.8713 (t0) REVERT: EE 383 LEU cc_start: 0.8734 (OUTLIER) cc_final: 0.8422 (tt) REVERT: EE 461 LEU cc_start: 0.8598 (pp) cc_final: 0.8326 (pp) REVERT: EE 585 MET cc_start: 0.8261 (mtm) cc_final: 0.7842 (mtt) REVERT: EE 617 GLU cc_start: 0.7162 (OUTLIER) cc_final: 0.6774 (mm-30) REVERT: FF 205 ARG cc_start: 0.8476 (OUTLIER) cc_final: 0.8073 (mtp85) REVERT: FF 421 LYS cc_start: 0.7977 (OUTLIER) cc_final: 0.7532 (ttmt) REVERT: FF 461 LEU cc_start: 0.8677 (OUTLIER) cc_final: 0.8350 (pt) REVERT: GG 471 ILE cc_start: 0.8674 (mt) cc_final: 0.8239 (pt) REVERT: GG 474 MET cc_start: 0.8368 (OUTLIER) cc_final: 0.7888 (mtp) REVERT: GG 575 ARG cc_start: 0.7788 (mtm-85) cc_final: 0.7524 (mtm180) REVERT: HH 417 GLU cc_start: 0.6983 (pp20) cc_final: 0.6721 (pp20) REVERT: HH 433 GLU cc_start: 0.7684 (OUTLIER) cc_final: 0.6741 (tp30) REVERT: HH 558 SER cc_start: 0.9089 (OUTLIER) cc_final: 0.8840 (m) REVERT: HH 585 MET cc_start: 0.8243 (mtm) cc_final: 0.7814 (mtt) REVERT: II 46 MET cc_start: 0.8662 (mmt) cc_final: 0.8378 (mmm) REVERT: II 301 MET cc_start: 0.9337 (mmp) cc_final: 0.9128 (mmp) REVERT: II 356 MET cc_start: 0.6326 (OUTLIER) cc_final: 0.5803 (pp-130) REVERT: II 383 LEU cc_start: 0.8712 (OUTLIER) cc_final: 0.8420 (tt) REVERT: II 408 ILE cc_start: 0.8865 (mt) cc_final: 0.8637 (mp) REVERT: II 461 LEU cc_start: 0.8649 (pp) cc_final: 0.8312 (pp) REVERT: II 558 SER cc_start: 0.9117 (OUTLIER) cc_final: 0.8906 (m) REVERT: II 585 MET cc_start: 0.8404 (mtm) cc_final: 0.8090 (mtt) REVERT: II 617 GLU cc_start: 0.7287 (OUTLIER) cc_final: 0.6829 (mm-30) REVERT: JJ 421 LYS cc_start: 0.8128 (ttpp) cc_final: 0.7623 (pttt) REVERT: JJ 425 LYS cc_start: 0.8511 (OUTLIER) cc_final: 0.8159 (mtpt) REVERT: JJ 461 LEU cc_start: 0.8651 (OUTLIER) cc_final: 0.8244 (pt) REVERT: JJ 562 LYS cc_start: 0.8013 (ttmt) cc_final: 0.7391 (tppt) REVERT: KK 461 LEU cc_start: 0.8586 (pp) cc_final: 0.8329 (pp) REVERT: KK 471 ILE cc_start: 0.8630 (mt) cc_final: 0.8239 (pt) REVERT: KK 474 MET cc_start: 0.8262 (OUTLIER) cc_final: 0.7802 (mtp) REVERT: LL 383 LEU cc_start: 0.8680 (tt) cc_final: 0.8362 (tt) REVERT: LL 433 GLU cc_start: 0.7691 (OUTLIER) cc_final: 0.6800 (tp30) REVERT: LL 471 ILE cc_start: 0.8579 (OUTLIER) cc_final: 0.8020 (pt) REVERT: LL 597 ASN cc_start: 0.8250 (t0) cc_final: 0.8004 (t0) REVERT: MM 36 ASN cc_start: 0.9026 (OUTLIER) cc_final: 0.8800 (t0) REVERT: MM 46 MET cc_start: 0.8772 (mmt) cc_final: 0.8466 (mmm) REVERT: MM 100 THR cc_start: 0.8542 (t) cc_final: 0.8328 (m) REVERT: MM 383 LEU cc_start: 0.8677 (OUTLIER) cc_final: 0.8364 (tt) REVERT: MM 417 GLU cc_start: 0.6824 (pp20) cc_final: 0.6606 (pp20) REVERT: MM 421 LYS cc_start: 0.8196 (ttpt) cc_final: 0.7600 (pttt) REVERT: MM 461 LEU cc_start: 0.8689 (pp) cc_final: 0.8466 (pp) REVERT: MM 545 SER cc_start: 0.7986 (m) cc_final: 0.7677 (p) REVERT: MM 558 SER cc_start: 0.9137 (OUTLIER) cc_final: 0.8935 (m) REVERT: MM 597 ASN cc_start: 0.8078 (OUTLIER) cc_final: 0.7782 (t0) REVERT: MM 614 ARG cc_start: 0.8561 (OUTLIER) cc_final: 0.7430 (ttp80) REVERT: NN 72 GLN cc_start: 0.6772 (pt0) cc_final: 0.6538 (pm20) REVERT: NN 84 LEU cc_start: 0.7267 (OUTLIER) cc_final: 0.7045 (mm) REVERT: NN 205 ARG cc_start: 0.8385 (OUTLIER) cc_final: 0.8005 (mtp85) REVERT: NN 250 LEU cc_start: 0.8663 (OUTLIER) cc_final: 0.8398 (mm) REVERT: NN 360 SER cc_start: 0.8201 (m) cc_final: 0.7992 (t) REVERT: NN 421 LYS cc_start: 0.8278 (ttpp) cc_final: 0.7864 (ttmm) REVERT: NN 440 LYS cc_start: 0.7893 (mttt) cc_final: 0.7646 (mttp) REVERT: NN 585 MET cc_start: 0.8130 (mtm) cc_final: 0.7775 (mtt) REVERT: OO 433 GLU cc_start: 0.7728 (OUTLIER) cc_final: 0.6822 (tp30) REVERT: OO 471 ILE cc_start: 0.8750 (mt) cc_final: 0.8313 (pt) REVERT: OO 545 SER cc_start: 0.8005 (m) cc_final: 0.7784 (p) REVERT: PP 325 TYR cc_start: 0.8525 (m-80) cc_final: 0.8287 (m-80) REVERT: PP 421 LYS cc_start: 0.8237 (ttpp) cc_final: 0.7914 (ttmm) REVERT: PP 558 SER cc_start: 0.9108 (OUTLIER) cc_final: 0.8875 (m) REVERT: PP 585 MET cc_start: 0.6929 (mtt) cc_final: 0.6514 (mtm) outliers start: 847 outliers final: 312 residues processed: 2675 average time/residue: 1.9535 time to fit residues: 7833.0689 Evaluate side-chains 2392 residues out of total 17312 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 384 poor density : 2008 time to evaluate : 12.835 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 106 SER Chi-restraints excluded: chain A residue 125 LYS Chi-restraints excluded: chain A residue 225 LEU Chi-restraints excluded: chain A residue 406 SER Chi-restraints excluded: chain A residue 433 GLU Chi-restraints excluded: chain A residue 489 LEU Chi-restraints excluded: chain A residue 492 ASN Chi-restraints excluded: chain A residue 497 VAL Chi-restraints excluded: chain A residue 552 SER Chi-restraints excluded: chain A residue 590 THR Chi-restraints excluded: chain A residue 615 LEU Chi-restraints excluded: chain A residue 628 ILE Chi-restraints excluded: chain B residue 22 LYS Chi-restraints excluded: chain B residue 36 ASN Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 85 GLU Chi-restraints excluded: chain B residue 106 SER Chi-restraints excluded: chain B residue 406 SER Chi-restraints excluded: chain B residue 426 VAL Chi-restraints excluded: chain B residue 461 LEU Chi-restraints excluded: chain B residue 489 LEU Chi-restraints excluded: chain B residue 492 ASN Chi-restraints excluded: chain B residue 497 VAL Chi-restraints excluded: chain B residue 519 VAL Chi-restraints excluded: chain B residue 590 THR Chi-restraints excluded: chain B residue 628 ILE Chi-restraints excluded: chain C residue 36 ASN Chi-restraints excluded: chain C residue 106 SER Chi-restraints excluded: chain C residue 125 LYS Chi-restraints excluded: chain C residue 216 ARG Chi-restraints excluded: chain C residue 225 LEU Chi-restraints excluded: chain C residue 406 SER Chi-restraints excluded: chain C residue 430 THR Chi-restraints excluded: chain C residue 461 LEU Chi-restraints excluded: chain C residue 467 SER Chi-restraints excluded: chain C residue 497 VAL Chi-restraints excluded: chain C residue 558 SER Chi-restraints excluded: chain C residue 617 GLU Chi-restraints excluded: chain C residue 628 ILE Chi-restraints excluded: chain D residue 125 LYS Chi-restraints excluded: chain D residue 152 SER Chi-restraints excluded: chain D residue 165 LEU Chi-restraints excluded: chain D residue 205 ARG Chi-restraints excluded: chain D residue 225 LEU Chi-restraints excluded: chain D residue 433 GLU Chi-restraints excluded: chain D residue 497 VAL Chi-restraints excluded: chain E residue 125 LYS Chi-restraints excluded: chain E residue 225 LEU Chi-restraints excluded: chain E residue 406 SER Chi-restraints excluded: chain E residue 467 SER Chi-restraints excluded: chain E residue 471 ILE Chi-restraints excluded: chain E residue 489 LEU Chi-restraints excluded: chain E residue 492 ASN Chi-restraints excluded: chain E residue 590 THR Chi-restraints excluded: chain F residue 22 LYS Chi-restraints excluded: chain F residue 36 ASN Chi-restraints excluded: chain F residue 48 LEU Chi-restraints excluded: chain F residue 84 LEU Chi-restraints excluded: chain F residue 106 SER Chi-restraints excluded: chain F residue 165 LEU Chi-restraints excluded: chain F residue 406 SER Chi-restraints excluded: chain F residue 426 VAL Chi-restraints excluded: chain F residue 431 VAL Chi-restraints excluded: chain F residue 461 LEU Chi-restraints excluded: chain F residue 476 ASN Chi-restraints excluded: chain F residue 492 ASN Chi-restraints excluded: chain F residue 497 VAL Chi-restraints excluded: chain F residue 519 VAL Chi-restraints excluded: chain F residue 556 GLN Chi-restraints excluded: chain F residue 558 SER Chi-restraints excluded: chain F residue 590 THR Chi-restraints excluded: chain F residue 628 ILE Chi-restraints excluded: chain G residue 36 ASN Chi-restraints excluded: chain G residue 125 LYS Chi-restraints excluded: chain G residue 152 SER Chi-restraints excluded: chain G residue 205 ARG Chi-restraints excluded: chain G residue 216 ARG Chi-restraints excluded: chain G residue 225 LEU Chi-restraints excluded: chain G residue 384 GLU Chi-restraints excluded: chain G residue 406 SER Chi-restraints excluded: chain G residue 467 SER Chi-restraints excluded: chain G residue 492 ASN Chi-restraints excluded: chain G residue 497 VAL Chi-restraints excluded: chain G residue 558 SER Chi-restraints excluded: chain G residue 590 THR Chi-restraints excluded: chain G residue 617 GLU Chi-restraints excluded: chain H residue 125 LYS Chi-restraints excluded: chain H residue 152 SER Chi-restraints excluded: chain H residue 165 LEU Chi-restraints excluded: chain H residue 225 LEU Chi-restraints excluded: chain H residue 336 LEU Chi-restraints excluded: chain H residue 406 SER Chi-restraints excluded: chain H residue 433 GLU Chi-restraints excluded: chain H residue 497 VAL Chi-restraints excluded: chain I residue 84 LEU Chi-restraints excluded: chain I residue 106 SER Chi-restraints excluded: chain I residue 152 SER Chi-restraints excluded: chain I residue 225 LEU Chi-restraints excluded: chain I residue 336 LEU Chi-restraints excluded: chain I residue 489 LEU Chi-restraints excluded: chain I residue 492 ASN Chi-restraints excluded: chain I residue 590 THR Chi-restraints excluded: chain I residue 628 ILE Chi-restraints excluded: chain J residue 22 LYS Chi-restraints excluded: chain J residue 84 LEU Chi-restraints excluded: chain J residue 85 GLU Chi-restraints excluded: chain J residue 133 VAL Chi-restraints excluded: chain J residue 152 SER Chi-restraints excluded: chain J residue 383 LEU Chi-restraints excluded: chain J residue 404 LEU Chi-restraints excluded: chain J residue 406 SER Chi-restraints excluded: chain J residue 461 LEU Chi-restraints excluded: chain J residue 467 SER Chi-restraints excluded: chain J residue 492 ASN Chi-restraints excluded: chain J residue 497 VAL Chi-restraints excluded: chain K residue 36 ASN Chi-restraints excluded: chain K residue 84 LEU Chi-restraints excluded: chain K residue 106 SER Chi-restraints excluded: chain K residue 125 LYS Chi-restraints excluded: chain K residue 152 SER Chi-restraints excluded: chain K residue 205 ARG Chi-restraints excluded: chain K residue 225 LEU Chi-restraints excluded: chain K residue 384 GLU Chi-restraints excluded: chain K residue 406 SER Chi-restraints excluded: chain K residue 433 GLU Chi-restraints excluded: chain K residue 467 SER Chi-restraints excluded: chain K residue 492 ASN Chi-restraints excluded: chain K residue 497 VAL Chi-restraints excluded: chain K residue 552 SER Chi-restraints excluded: chain K residue 558 SER Chi-restraints excluded: chain K residue 590 THR Chi-restraints excluded: chain K residue 617 GLU Chi-restraints excluded: chain K residue 628 ILE Chi-restraints excluded: chain L residue 72 GLN Chi-restraints excluded: chain L residue 152 SER Chi-restraints excluded: chain L residue 165 LEU Chi-restraints excluded: chain L residue 205 ARG Chi-restraints excluded: chain L residue 225 LEU Chi-restraints excluded: chain L residue 336 LEU Chi-restraints excluded: chain L residue 406 SER Chi-restraints excluded: chain L residue 461 LEU Chi-restraints excluded: chain L residue 474 MET Chi-restraints excluded: chain L residue 497 VAL Chi-restraints excluded: chain M residue 125 LYS Chi-restraints excluded: chain M residue 336 LEU Chi-restraints excluded: chain M residue 437 GLN Chi-restraints excluded: chain M residue 489 LEU Chi-restraints excluded: chain M residue 492 ASN Chi-restraints excluded: chain M residue 497 VAL Chi-restraints excluded: chain M residue 552 SER Chi-restraints excluded: chain M residue 558 SER Chi-restraints excluded: chain M residue 590 THR Chi-restraints excluded: chain M residue 617 GLU Chi-restraints excluded: chain M residue 628 ILE Chi-restraints excluded: chain N residue 383 LEU Chi-restraints excluded: chain N residue 426 VAL Chi-restraints excluded: chain N residue 467 SER Chi-restraints excluded: chain N residue 492 ASN Chi-restraints excluded: chain N residue 497 VAL Chi-restraints excluded: chain N residue 519 VAL Chi-restraints excluded: chain N residue 590 THR Chi-restraints excluded: chain N residue 614 ARG Chi-restraints excluded: chain N residue 628 ILE Chi-restraints excluded: chain O residue 57 GLU Chi-restraints excluded: chain O residue 425 LYS Chi-restraints excluded: chain O residue 467 SER Chi-restraints excluded: chain O residue 489 LEU Chi-restraints excluded: chain O residue 492 ASN Chi-restraints excluded: chain O residue 497 VAL Chi-restraints excluded: chain O residue 519 VAL Chi-restraints excluded: chain O residue 552 SER Chi-restraints excluded: chain O residue 558 SER Chi-restraints excluded: chain O residue 590 THR Chi-restraints excluded: chain P residue 36 ASN Chi-restraints excluded: chain P residue 84 LEU Chi-restraints excluded: chain P residue 433 GLU Chi-restraints excluded: chain P residue 474 MET Chi-restraints excluded: chain P residue 492 ASN Chi-restraints excluded: chain P residue 497 VAL Chi-restraints excluded: chain P residue 519 VAL Chi-restraints excluded: chain AA residue 22 LYS Chi-restraints excluded: chain AA residue 36 ASN Chi-restraints excluded: chain AA residue 165 LEU Chi-restraints excluded: chain AA residue 250 LEU Chi-restraints excluded: chain AA residue 383 LEU Chi-restraints excluded: chain AA residue 426 VAL Chi-restraints excluded: chain AA residue 431 VAL Chi-restraints excluded: chain AA residue 433 GLU Chi-restraints excluded: chain AA residue 476 ASN Chi-restraints excluded: chain AA residue 489 LEU Chi-restraints excluded: chain AA residue 492 ASN Chi-restraints excluded: chain AA residue 497 VAL Chi-restraints excluded: chain AA residue 519 VAL Chi-restraints excluded: chain AA residue 628 ILE Chi-restraints excluded: chain BB residue 36 ASN Chi-restraints excluded: chain BB residue 84 LEU Chi-restraints excluded: chain BB residue 106 SER Chi-restraints excluded: chain BB residue 125 LYS Chi-restraints excluded: chain BB residue 152 SER Chi-restraints excluded: chain BB residue 205 ARG Chi-restraints excluded: chain BB residue 225 LEU Chi-restraints excluded: chain BB residue 250 LEU Chi-restraints excluded: chain BB residue 336 LEU Chi-restraints excluded: chain BB residue 384 GLU Chi-restraints excluded: chain BB residue 406 SER Chi-restraints excluded: chain BB residue 497 VAL Chi-restraints excluded: chain BB residue 519 VAL Chi-restraints excluded: chain BB residue 552 SER Chi-restraints excluded: chain BB residue 558 SER Chi-restraints excluded: chain BB residue 590 THR Chi-restraints excluded: chain BB residue 617 GLU Chi-restraints excluded: chain BB residue 628 ILE Chi-restraints excluded: chain CC residue 84 LEU Chi-restraints excluded: chain CC residue 125 LYS Chi-restraints excluded: chain CC residue 152 SER Chi-restraints excluded: chain CC residue 165 LEU Chi-restraints excluded: chain CC residue 205 ARG Chi-restraints excluded: chain CC residue 225 LEU Chi-restraints excluded: chain CC residue 336 LEU Chi-restraints excluded: chain CC residue 406 SER Chi-restraints excluded: chain CC residue 433 GLU Chi-restraints excluded: chain CC residue 474 MET Chi-restraints excluded: chain CC residue 497 VAL Chi-restraints excluded: chain CC residue 519 VAL Chi-restraints excluded: chain CC residue 617 GLU Chi-restraints excluded: chain DD residue 106 SER Chi-restraints excluded: chain DD residue 119 MET Chi-restraints excluded: chain DD residue 125 LYS Chi-restraints excluded: chain DD residue 225 LEU Chi-restraints excluded: chain DD residue 312 LYS Chi-restraints excluded: chain DD residue 406 SER Chi-restraints excluded: chain DD residue 431 VAL Chi-restraints excluded: chain DD residue 489 LEU Chi-restraints excluded: chain DD residue 492 ASN Chi-restraints excluded: chain DD residue 497 VAL Chi-restraints excluded: chain DD residue 552 SER Chi-restraints excluded: chain DD residue 590 THR Chi-restraints excluded: chain DD residue 628 ILE Chi-restraints excluded: chain EE residue 36 ASN Chi-restraints excluded: chain EE residue 48 LEU Chi-restraints excluded: chain EE residue 84 LEU Chi-restraints excluded: chain EE residue 106 SER Chi-restraints excluded: chain EE residue 165 LEU Chi-restraints excluded: chain EE residue 250 LEU Chi-restraints excluded: chain EE residue 383 LEU Chi-restraints excluded: chain EE residue 426 VAL Chi-restraints excluded: chain EE residue 492 ASN Chi-restraints excluded: chain EE residue 497 VAL Chi-restraints excluded: chain EE residue 519 VAL Chi-restraints excluded: chain EE residue 590 THR Chi-restraints excluded: chain EE residue 617 GLU Chi-restraints excluded: chain EE residue 628 ILE Chi-restraints excluded: chain FF residue 57 GLU Chi-restraints excluded: chain FF residue 84 LEU Chi-restraints excluded: chain FF residue 106 SER Chi-restraints excluded: chain FF residue 125 LYS Chi-restraints excluded: chain FF residue 205 ARG Chi-restraints excluded: chain FF residue 421 LYS Chi-restraints excluded: chain FF residue 461 LEU Chi-restraints excluded: chain FF residue 492 ASN Chi-restraints excluded: chain FF residue 497 VAL Chi-restraints excluded: chain FF residue 519 VAL Chi-restraints excluded: chain FF residue 558 SER Chi-restraints excluded: chain FF residue 590 THR Chi-restraints excluded: chain FF residue 628 ILE Chi-restraints excluded: chain GG residue 84 LEU Chi-restraints excluded: chain GG residue 406 SER Chi-restraints excluded: chain GG residue 474 MET Chi-restraints excluded: chain GG residue 492 ASN Chi-restraints excluded: chain GG residue 497 VAL Chi-restraints excluded: chain GG residue 519 VAL Chi-restraints excluded: chain GG residue 628 ILE Chi-restraints excluded: chain HH residue 119 MET Chi-restraints excluded: chain HH residue 152 SER Chi-restraints excluded: chain HH residue 430 THR Chi-restraints excluded: chain HH residue 433 GLU Chi-restraints excluded: chain HH residue 492 ASN Chi-restraints excluded: chain HH residue 497 VAL Chi-restraints excluded: chain HH residue 552 SER Chi-restraints excluded: chain HH residue 558 SER Chi-restraints excluded: chain HH residue 590 THR Chi-restraints excluded: chain HH residue 615 LEU Chi-restraints excluded: chain HH residue 628 ILE Chi-restraints excluded: chain II residue 48 LEU Chi-restraints excluded: chain II residue 84 LEU Chi-restraints excluded: chain II residue 165 LEU Chi-restraints excluded: chain II residue 250 LEU Chi-restraints excluded: chain II residue 356 MET Chi-restraints excluded: chain II residue 383 LEU Chi-restraints excluded: chain II residue 426 VAL Chi-restraints excluded: chain II residue 467 SER Chi-restraints excluded: chain II residue 476 ASN Chi-restraints excluded: chain II residue 492 ASN Chi-restraints excluded: chain II residue 497 VAL Chi-restraints excluded: chain II residue 519 VAL Chi-restraints excluded: chain II residue 558 SER Chi-restraints excluded: chain II residue 617 GLU Chi-restraints excluded: chain JJ residue 84 LEU Chi-restraints excluded: chain JJ residue 125 LYS Chi-restraints excluded: chain JJ residue 216 ARG Chi-restraints excluded: chain JJ residue 225 LEU Chi-restraints excluded: chain JJ residue 425 LYS Chi-restraints excluded: chain JJ residue 461 LEU Chi-restraints excluded: chain JJ residue 476 ASN Chi-restraints excluded: chain JJ residue 492 ASN Chi-restraints excluded: chain JJ residue 497 VAL Chi-restraints excluded: chain JJ residue 552 SER Chi-restraints excluded: chain JJ residue 558 SER Chi-restraints excluded: chain JJ residue 590 THR Chi-restraints excluded: chain JJ residue 617 GLU Chi-restraints excluded: chain JJ residue 628 ILE Chi-restraints excluded: chain KK residue 225 LEU Chi-restraints excluded: chain KK residue 406 SER Chi-restraints excluded: chain KK residue 467 SER Chi-restraints excluded: chain KK residue 474 MET Chi-restraints excluded: chain KK residue 497 VAL Chi-restraints excluded: chain KK residue 519 VAL Chi-restraints excluded: chain KK residue 552 SER Chi-restraints excluded: chain KK residue 621 LEU Chi-restraints excluded: chain KK residue 628 ILE Chi-restraints excluded: chain LL residue 225 LEU Chi-restraints excluded: chain LL residue 406 SER Chi-restraints excluded: chain LL residue 430 THR Chi-restraints excluded: chain LL residue 433 GLU Chi-restraints excluded: chain LL residue 467 SER Chi-restraints excluded: chain LL residue 471 ILE Chi-restraints excluded: chain LL residue 489 LEU Chi-restraints excluded: chain LL residue 492 ASN Chi-restraints excluded: chain LL residue 497 VAL Chi-restraints excluded: chain LL residue 590 THR Chi-restraints excluded: chain MM residue 22 LYS Chi-restraints excluded: chain MM residue 36 ASN Chi-restraints excluded: chain MM residue 48 LEU Chi-restraints excluded: chain MM residue 84 LEU Chi-restraints excluded: chain MM residue 106 SER Chi-restraints excluded: chain MM residue 125 LYS Chi-restraints excluded: chain MM residue 165 LEU Chi-restraints excluded: chain MM residue 383 LEU Chi-restraints excluded: chain MM residue 426 VAL Chi-restraints excluded: chain MM residue 467 SER Chi-restraints excluded: chain MM residue 471 ILE Chi-restraints excluded: chain MM residue 476 ASN Chi-restraints excluded: chain MM residue 489 LEU Chi-restraints excluded: chain MM residue 492 ASN Chi-restraints excluded: chain MM residue 497 VAL Chi-restraints excluded: chain MM residue 519 VAL Chi-restraints excluded: chain MM residue 558 SER Chi-restraints excluded: chain MM residue 590 THR Chi-restraints excluded: chain MM residue 597 ASN Chi-restraints excluded: chain MM residue 614 ARG Chi-restraints excluded: chain NN residue 57 GLU Chi-restraints excluded: chain NN residue 84 LEU Chi-restraints excluded: chain NN residue 150 LEU Chi-restraints excluded: chain NN residue 165 LEU Chi-restraints excluded: chain NN residue 205 ARG Chi-restraints excluded: chain NN residue 225 LEU Chi-restraints excluded: chain NN residue 234 LYS Chi-restraints excluded: chain NN residue 250 LEU Chi-restraints excluded: chain NN residue 300 ASN Chi-restraints excluded: chain NN residue 467 SER Chi-restraints excluded: chain NN residue 492 ASN Chi-restraints excluded: chain NN residue 497 VAL Chi-restraints excluded: chain NN residue 509 VAL Chi-restraints excluded: chain NN residue 519 VAL Chi-restraints excluded: chain NN residue 558 SER Chi-restraints excluded: chain NN residue 590 THR Chi-restraints excluded: chain OO residue 84 LEU Chi-restraints excluded: chain OO residue 152 SER Chi-restraints excluded: chain OO residue 433 GLU Chi-restraints excluded: chain OO residue 492 ASN Chi-restraints excluded: chain OO residue 497 VAL Chi-restraints excluded: chain OO residue 519 VAL Chi-restraints excluded: chain OO residue 628 ILE Chi-restraints excluded: chain PP residue 152 SER Chi-restraints excluded: chain PP residue 430 THR Chi-restraints excluded: chain PP residue 467 SER Chi-restraints excluded: chain PP residue 471 ILE Chi-restraints excluded: chain PP residue 492 ASN Chi-restraints excluded: chain PP residue 497 VAL Chi-restraints excluded: chain PP residue 552 SER Chi-restraints excluded: chain PP residue 558 SER Chi-restraints excluded: chain PP residue 590 THR Chi-restraints excluded: chain PP residue 597 ASN Chi-restraints excluded: chain PP residue 615 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1952 random chunks: chunk 1754 optimal weight: 6.9990 chunk 1335 optimal weight: 6.9990 chunk 921 optimal weight: 3.9990 chunk 196 optimal weight: 3.9990 chunk 847 optimal weight: 8.9990 chunk 1192 optimal weight: 8.9990 chunk 1782 optimal weight: 2.9990 chunk 1886 optimal weight: 0.3980 chunk 931 optimal weight: 0.4980 chunk 1689 optimal weight: 6.9990 chunk 508 optimal weight: 2.9990 overall best weight: 2.1786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 36 ASN A 39 ASN A 80 ASN A 99 ASN A 137 ASN A 476 ASN A 597 ASN B 39 ASN B 99 ASN B 476 ASN B 597 ASN C 39 ASN C 99 ASN C 109 ASN C 123 GLN C 476 ASN C 597 ASN D 36 ASN D 74 GLN D 476 ASN D 597 ASN E 36 ASN E 80 ASN E 476 ASN F 39 ASN F 99 ASN F 476 ASN F 556 GLN G 39 ASN G 74 GLN G 99 ASN G 109 ASN G 476 ASN H 36 ASN H 39 ASN H 74 GLN H 99 ASN H 476 ASN H 597 ASN H 611 HIS I 36 ASN I 80 ASN I 476 ASN I 597 ASN J 76 ASN J 476 ASN J 597 ASN K 36 ASN K 99 ASN K 476 ASN L 36 ASN L 39 ASN L 99 ASN L 476 ASN L 597 ASN M 36 ASN M 39 ASN M 80 ASN M 99 ASN M 123 GLN ** M 591 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 597 ASN N 39 ASN N 99 ASN N 123 GLN N 478 GLN N 597 ASN O 36 ASN O 39 ASN O 99 ASN O 109 ASN O 123 GLN P 366 GLN P 476 ASN AA 39 ASN AA 99 ASN AA 597 ASN BB 109 ASN BB 476 ASN BB 597 ASN CC 36 ASN CC 39 ASN CC 74 GLN CC 99 ASN CC 123 GLN CC 476 ASN CC 597 ASN DD 36 ASN DD 39 ASN DD 80 ASN DD 99 ASN DD 597 ASN EE 39 ASN EE 76 ASN EE 99 ASN EE 597 ASN FF 74 GLN FF 476 ASN FF 597 ASN GG 36 ASN GG 72 GLN GG 476 ASN GG 478 GLN GG 597 ASN HH 36 ASN HH 72 GLN ** HH 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** HH 342 ASN ** HH 591 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** II 36 ASN II 39 ASN II 76 ASN II 80 ASN II 99 ASN II 366 GLN II 597 ASN JJ 36 ASN JJ 39 ASN ** JJ 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** JJ 99 ASN JJ 109 ASN KK 36 ASN KK 145 ASN KK 300 ASN KK 597 ASN LL 36 ASN LL 123 GLN MM 39 ASN MM 74 GLN MM 76 ASN MM 80 ASN MM 99 ASN ** MM 591 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** NN 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** NN 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** NN 597 ASN PP 36 ASN ** PP 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 130 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8150 moved from start: 0.3011 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.051 157180 Z= 0.248 Angle : 0.628 13.766 213432 Z= 0.315 Chirality : 0.047 0.191 24160 Planarity : 0.005 0.050 27772 Dihedral : 6.357 57.043 22978 Min Nonbonded Distance : 2.068 Molprobity Statistics. All-atom Clashscore : 6.60 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.65 % Favored : 94.35 % Rotamer: Outliers : 4.66 % Allowed : 13.92 % Favored : 81.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.03 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.23 (0.06), residues: 19488 helix: 0.29 (0.08), residues: 4032 sheet: -0.39 (0.07), residues: 5504 loop : -1.53 (0.06), residues: 9952 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP J 275 HIS 0.007 0.001 HISMM 419 PHE 0.033 0.002 PHE I 443 TYR 0.012 0.001 TYR O 413 ARG 0.008 0.001 ARG L 488 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 38976 Ramachandran restraints generated. 19488 Oldfield, 0 Emsley, 19488 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 38976 Ramachandran restraints generated. 19488 Oldfield, 0 Emsley, 19488 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2919 residues out of total 17312 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 796 poor density : 2123 time to evaluate : 13.112 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 325 TYR cc_start: 0.8615 (m-80) cc_final: 0.8358 (m-80) REVERT: A 417 GLU cc_start: 0.6644 (tm-30) cc_final: 0.6377 (pp20) REVERT: B 383 LEU cc_start: 0.8666 (OUTLIER) cc_final: 0.8358 (tt) REVERT: B 461 LEU cc_start: 0.8542 (OUTLIER) cc_final: 0.8183 (pp) REVERT: B 562 LYS cc_start: 0.7878 (ttmt) cc_final: 0.7245 (tppt) REVERT: B 585 MET cc_start: 0.8328 (mtm) cc_final: 0.7887 (mtt) REVERT: B 614 ARG cc_start: 0.8522 (OUTLIER) cc_final: 0.7630 (ttp80) REVERT: C 440 LYS cc_start: 0.7832 (mttt) cc_final: 0.7599 (mttp) REVERT: D 22 LYS cc_start: 0.8527 (OUTLIER) cc_final: 0.8060 (mtmm) REVERT: D 205 ARG cc_start: 0.8430 (OUTLIER) cc_final: 0.8028 (mtp85) REVERT: D 421 LYS cc_start: 0.8329 (ttpp) cc_final: 0.8066 (ttpt) REVERT: D 433 GLU cc_start: 0.7558 (OUTLIER) cc_final: 0.6882 (tp30) REVERT: D 585 MET cc_start: 0.8224 (mtm) cc_final: 0.7930 (mtt) REVERT: E 421 LYS cc_start: 0.8336 (ttpp) cc_final: 0.7820 (ttpt) REVERT: E 440 LYS cc_start: 0.7706 (mttt) cc_final: 0.7442 (mttp) REVERT: E 597 ASN cc_start: 0.8155 (t0) cc_final: 0.7798 (t0) REVERT: F 383 LEU cc_start: 0.8711 (OUTLIER) cc_final: 0.8391 (tt) REVERT: F 417 GLU cc_start: 0.7097 (pp20) cc_final: 0.6869 (pp20) REVERT: F 461 LEU cc_start: 0.8673 (OUTLIER) cc_final: 0.8305 (pp) REVERT: F 556 GLN cc_start: 0.8477 (OUTLIER) cc_final: 0.8159 (tp40) REVERT: F 562 LYS cc_start: 0.7968 (ttmt) cc_final: 0.7365 (tppt) REVERT: F 585 MET cc_start: 0.8181 (mtm) cc_final: 0.7778 (mtt) REVERT: F 597 ASN cc_start: 0.8094 (t0) cc_final: 0.7729 (t0) REVERT: G 164 ARG cc_start: 0.8026 (mmt180) cc_final: 0.7811 (mmt-90) REVERT: G 205 ARG cc_start: 0.8519 (OUTLIER) cc_final: 0.8135 (mtp85) REVERT: G 383 LEU cc_start: 0.8501 (OUTLIER) cc_final: 0.8174 (tt) REVERT: G 421 LYS cc_start: 0.8356 (ttpp) cc_final: 0.7814 (pttt) REVERT: G 440 LYS cc_start: 0.7770 (mttt) cc_final: 0.7545 (mttp) REVERT: G 597 ASN cc_start: 0.7884 (t0) cc_final: 0.7654 (t0) REVERT: H 205 ARG cc_start: 0.8448 (OUTLIER) cc_final: 0.8080 (mtp85) REVERT: H 421 LYS cc_start: 0.8353 (ttpp) cc_final: 0.7987 (ttpt) REVERT: H 433 GLU cc_start: 0.7632 (OUTLIER) cc_final: 0.6956 (tp30) REVERT: H 585 MET cc_start: 0.8357 (mtm) cc_final: 0.8055 (mtt) REVERT: I 383 LEU cc_start: 0.8627 (OUTLIER) cc_final: 0.8388 (tt) REVERT: I 421 LYS cc_start: 0.8326 (ttpp) cc_final: 0.8011 (ttpt) REVERT: I 440 LYS cc_start: 0.7683 (mttt) cc_final: 0.7395 (mttp) REVERT: J 301 MET cc_start: 0.9290 (mmp) cc_final: 0.9082 (mmp) REVERT: J 383 LEU cc_start: 0.8613 (OUTLIER) cc_final: 0.8349 (tt) REVERT: J 461 LEU cc_start: 0.8677 (OUTLIER) cc_final: 0.8346 (pp) REVERT: J 556 GLN cc_start: 0.8529 (OUTLIER) cc_final: 0.7320 (tp40) REVERT: K 164 ARG cc_start: 0.8020 (mmt180) cc_final: 0.7790 (mmt-90) REVERT: K 205 ARG cc_start: 0.8526 (OUTLIER) cc_final: 0.8141 (mtp85) REVERT: K 384 GLU cc_start: 0.7671 (OUTLIER) cc_final: 0.7439 (mt-10) REVERT: K 421 LYS cc_start: 0.8252 (ttpp) cc_final: 0.7475 (pttt) REVERT: K 556 GLN cc_start: 0.8142 (tt0) cc_final: 0.7761 (tp40) REVERT: K 617 GLU cc_start: 0.6935 (OUTLIER) cc_final: 0.6669 (mm-30) REVERT: L 205 ARG cc_start: 0.8410 (OUTLIER) cc_final: 0.8031 (mtp85) REVERT: L 371 LEU cc_start: 0.8220 (mt) cc_final: 0.7952 (mt) REVERT: L 461 LEU cc_start: 0.8592 (OUTLIER) cc_final: 0.8236 (pp) REVERT: L 474 MET cc_start: 0.8363 (OUTLIER) cc_final: 0.7943 (mtp) REVERT: L 585 MET cc_start: 0.8382 (mtm) cc_final: 0.8089 (mtt) REVERT: M 417 GLU cc_start: 0.7115 (pp20) cc_final: 0.6897 (pp20) REVERT: M 585 MET cc_start: 0.8294 (mtm) cc_final: 0.7596 (mtt) REVERT: M 617 GLU cc_start: 0.7415 (OUTLIER) cc_final: 0.7020 (mm-30) REVERT: N 85 GLU cc_start: 0.7666 (OUTLIER) cc_final: 0.7432 (mt-10) REVERT: N 383 LEU cc_start: 0.8637 (OUTLIER) cc_final: 0.8344 (tt) REVERT: N 417 GLU cc_start: 0.7028 (pp20) cc_final: 0.6728 (pp20) REVERT: N 461 LEU cc_start: 0.8659 (OUTLIER) cc_final: 0.8374 (pp) REVERT: N 545 SER cc_start: 0.7989 (m) cc_final: 0.7708 (p) REVERT: N 561 VAL cc_start: 0.8967 (p) cc_final: 0.8749 (p) REVERT: N 614 ARG cc_start: 0.8537 (OUTLIER) cc_final: 0.7669 (ttp80) REVERT: O 383 LEU cc_start: 0.8826 (tp) cc_final: 0.8584 (tt) REVERT: P 22 LYS cc_start: 0.8480 (OUTLIER) cc_final: 0.8248 (mmtt) REVERT: P 205 ARG cc_start: 0.8527 (OUTLIER) cc_final: 0.7944 (mtp85) REVERT: P 471 ILE cc_start: 0.8729 (mt) cc_final: 0.8278 (pt) REVERT: P 545 SER cc_start: 0.8034 (m) cc_final: 0.7833 (p) REVERT: AA 46 MET cc_start: 0.8726 (mmt) cc_final: 0.8465 (mmm) REVERT: AA 383 LEU cc_start: 0.8695 (OUTLIER) cc_final: 0.8402 (tt) REVERT: AA 417 GLU cc_start: 0.7129 (pp20) cc_final: 0.6901 (pp20) REVERT: AA 433 GLU cc_start: 0.7541 (OUTLIER) cc_final: 0.7248 (tt0) REVERT: AA 585 MET cc_start: 0.8218 (mtm) cc_final: 0.7837 (mtt) REVERT: BB 205 ARG cc_start: 0.8511 (OUTLIER) cc_final: 0.8108 (mtp85) REVERT: BB 250 LEU cc_start: 0.8618 (OUTLIER) cc_final: 0.8266 (mm) REVERT: BB 384 GLU cc_start: 0.7693 (OUTLIER) cc_final: 0.7385 (tp30) REVERT: BB 421 LYS cc_start: 0.8355 (ttpp) cc_final: 0.8034 (ttpt) REVERT: BB 440 LYS cc_start: 0.7827 (mttt) cc_final: 0.7600 (mttp) REVERT: CC 205 ARG cc_start: 0.8399 (OUTLIER) cc_final: 0.7999 (mtp85) REVERT: CC 421 LYS cc_start: 0.8359 (ttpp) cc_final: 0.8108 (ttpt) REVERT: CC 433 GLU cc_start: 0.7587 (OUTLIER) cc_final: 0.6905 (tp30) REVERT: CC 474 MET cc_start: 0.8235 (OUTLIER) cc_final: 0.7782 (mtp) REVERT: CC 585 MET cc_start: 0.8311 (mtm) cc_final: 0.7907 (mtt) REVERT: CC 617 GLU cc_start: 0.7250 (OUTLIER) cc_final: 0.6983 (mm-30) REVERT: DD 312 LYS cc_start: 0.8672 (OUTLIER) cc_final: 0.8329 (mtmt) REVERT: DD 417 GLU cc_start: 0.7031 (pp20) cc_final: 0.6796 (pp20) REVERT: DD 617 GLU cc_start: 0.7306 (OUTLIER) cc_final: 0.6921 (mm-30) REVERT: EE 247 LYS cc_start: 0.8358 (tttm) cc_final: 0.7990 (mmpt) REVERT: EE 383 LEU cc_start: 0.8743 (tt) cc_final: 0.8450 (tt) REVERT: EE 417 GLU cc_start: 0.6925 (pp20) cc_final: 0.6685 (pp20) REVERT: EE 421 LYS cc_start: 0.8202 (ttpt) cc_final: 0.7716 (pttt) REVERT: EE 461 LEU cc_start: 0.8583 (OUTLIER) cc_final: 0.8311 (pp) REVERT: EE 585 MET cc_start: 0.8197 (mtm) cc_final: 0.7838 (mtt) REVERT: EE 617 GLU cc_start: 0.7166 (OUTLIER) cc_final: 0.6776 (mm-30) REVERT: FF 205 ARG cc_start: 0.8507 (OUTLIER) cc_final: 0.8116 (mtp85) REVERT: FF 383 LEU cc_start: 0.8812 (tp) cc_final: 0.8459 (tt) REVERT: FF 384 GLU cc_start: 0.7951 (OUTLIER) cc_final: 0.7594 (tp30) REVERT: FF 469 LYS cc_start: 0.8668 (OUTLIER) cc_final: 0.8366 (ptpt) REVERT: FF 585 MET cc_start: 0.7027 (mtt) cc_final: 0.6501 (mtm) REVERT: GG 36 ASN cc_start: 0.9062 (OUTLIER) cc_final: 0.8837 (t0) REVERT: GG 77 LEU cc_start: 0.8841 (OUTLIER) cc_final: 0.8506 (tp) REVERT: GG 205 ARG cc_start: 0.8420 (OUTLIER) cc_final: 0.8114 (mtp85) REVERT: GG 471 ILE cc_start: 0.8705 (mt) cc_final: 0.8245 (pt) REVERT: GG 474 MET cc_start: 0.8353 (OUTLIER) cc_final: 0.7929 (mtp) REVERT: HH 72 GLN cc_start: 0.7269 (OUTLIER) cc_final: 0.7050 (pt0) REVERT: HH 107 LYS cc_start: 0.7947 (mmmm) cc_final: 0.7519 (mtmm) REVERT: HH 558 SER cc_start: 0.9087 (OUTLIER) cc_final: 0.8845 (m) REVERT: HH 585 MET cc_start: 0.8273 (mtm) cc_final: 0.7816 (mtt) REVERT: HH 597 ASN cc_start: 0.8300 (m-40) cc_final: 0.8004 (t0) REVERT: HH 617 GLU cc_start: 0.7386 (OUTLIER) cc_final: 0.6993 (mm-30) REVERT: II 356 MET cc_start: 0.6338 (OUTLIER) cc_final: 0.5089 (ppp) REVERT: II 383 LEU cc_start: 0.8665 (OUTLIER) cc_final: 0.8366 (tt) REVERT: II 417 GLU cc_start: 0.7033 (pp20) cc_final: 0.6746 (pp20) REVERT: II 421 LYS cc_start: 0.8147 (ttpt) cc_final: 0.7729 (pttt) REVERT: II 461 LEU cc_start: 0.8730 (OUTLIER) cc_final: 0.8390 (pp) REVERT: II 585 MET cc_start: 0.8481 (mtm) cc_final: 0.8203 (mtt) REVERT: II 617 GLU cc_start: 0.7263 (OUTLIER) cc_final: 0.6815 (mm-30) REVERT: JJ 250 LEU cc_start: 0.8679 (OUTLIER) cc_final: 0.8360 (mm) REVERT: JJ 383 LEU cc_start: 0.8574 (OUTLIER) cc_final: 0.8372 (tt) REVERT: JJ 421 LYS cc_start: 0.8074 (ttpp) cc_final: 0.7643 (pttt) REVERT: JJ 425 LYS cc_start: 0.8476 (OUTLIER) cc_final: 0.8144 (mtpt) REVERT: JJ 461 LEU cc_start: 0.8584 (OUTLIER) cc_final: 0.8322 (pt) REVERT: JJ 562 LYS cc_start: 0.7942 (ttmt) cc_final: 0.7309 (tppt) REVERT: KK 36 ASN cc_start: 0.9057 (OUTLIER) cc_final: 0.8815 (t0) REVERT: KK 164 ARG cc_start: 0.8229 (mmt180) cc_final: 0.7973 (mmt-90) REVERT: KK 433 GLU cc_start: 0.7649 (OUTLIER) cc_final: 0.7224 (tt0) REVERT: KK 461 LEU cc_start: 0.8584 (OUTLIER) cc_final: 0.8292 (pp) REVERT: KK 471 ILE cc_start: 0.8679 (mt) cc_final: 0.8285 (pt) REVERT: KK 474 MET cc_start: 0.8231 (OUTLIER) cc_final: 0.7807 (mtp) REVERT: KK 617 GLU cc_start: 0.7340 (OUTLIER) cc_final: 0.7056 (mm-30) REVERT: LL 383 LEU cc_start: 0.8681 (OUTLIER) cc_final: 0.8358 (tt) REVERT: LL 417 GLU cc_start: 0.7024 (pp20) cc_final: 0.6797 (pp20) REVERT: LL 433 GLU cc_start: 0.7638 (OUTLIER) cc_final: 0.6684 (tp30) REVERT: LL 471 ILE cc_start: 0.8577 (OUTLIER) cc_final: 0.8111 (pt) REVERT: LL 617 GLU cc_start: 0.7342 (OUTLIER) cc_final: 0.6965 (mm-30) REVERT: MM 46 MET cc_start: 0.8774 (mmt) cc_final: 0.8477 (mmm) REVERT: MM 100 THR cc_start: 0.8532 (t) cc_final: 0.8313 (m) REVERT: MM 356 MET cc_start: 0.6655 (mmm) cc_final: 0.5266 (ppp) REVERT: MM 383 LEU cc_start: 0.8665 (OUTLIER) cc_final: 0.8380 (tt) REVERT: MM 421 LYS cc_start: 0.8103 (ttpt) cc_final: 0.7625 (pttt) REVERT: MM 433 GLU cc_start: 0.7575 (OUTLIER) cc_final: 0.6571 (tp30) REVERT: MM 461 LEU cc_start: 0.8674 (pp) cc_final: 0.8442 (pp) REVERT: MM 474 MET cc_start: 0.8221 (mtp) cc_final: 0.7963 (mtt) REVERT: MM 537 LEU cc_start: 0.8410 (tp) cc_final: 0.8140 (tp) REVERT: MM 545 SER cc_start: 0.7997 (m) cc_final: 0.7706 (p) REVERT: MM 614 ARG cc_start: 0.8576 (OUTLIER) cc_final: 0.7696 (ttp80) REVERT: NN 205 ARG cc_start: 0.8449 (OUTLIER) cc_final: 0.8040 (mtp85) REVERT: NN 250 LEU cc_start: 0.8655 (OUTLIER) cc_final: 0.8418 (mm) REVERT: NN 421 LYS cc_start: 0.8271 (ttpp) cc_final: 0.7888 (ttmm) REVERT: NN 440 LYS cc_start: 0.7916 (mttt) cc_final: 0.7662 (mttp) REVERT: NN 585 MET cc_start: 0.8151 (mtm) cc_final: 0.7785 (mtt) REVERT: OO 205 ARG cc_start: 0.8510 (OUTLIER) cc_final: 0.7965 (mtp85) REVERT: OO 417 GLU cc_start: 0.6805 (pp20) cc_final: 0.6577 (pp20) REVERT: OO 471 ILE cc_start: 0.8688 (mt) cc_final: 0.8249 (pt) REVERT: OO 474 MET cc_start: 0.8361 (OUTLIER) cc_final: 0.7894 (mtp) REVERT: OO 545 SER cc_start: 0.7965 (m) cc_final: 0.7763 (p) REVERT: PP 164 ARG cc_start: 0.8078 (mmt-90) cc_final: 0.7846 (mmt180) REVERT: PP 325 TYR cc_start: 0.8566 (m-80) cc_final: 0.8281 (m-80) REVERT: PP 421 LYS cc_start: 0.8229 (ttpp) cc_final: 0.7915 (ttmm) REVERT: PP 433 GLU cc_start: 0.7632 (OUTLIER) cc_final: 0.7306 (tt0) REVERT: PP 558 SER cc_start: 0.9098 (OUTLIER) cc_final: 0.8861 (m) REVERT: PP 585 MET cc_start: 0.6913 (mtt) cc_final: 0.6517 (mtm) REVERT: PP 617 GLU cc_start: 0.7446 (OUTLIER) cc_final: 0.7108 (mm-30) outliers start: 796 outliers final: 333 residues processed: 2575 average time/residue: 1.9566 time to fit residues: 7509.3911 Evaluate side-chains 2423 residues out of total 17312 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 413 poor density : 2010 time to evaluate : 12.975 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 84 LEU Chi-restraints excluded: chain A residue 106 SER Chi-restraints excluded: chain A residue 225 LEU Chi-restraints excluded: chain A residue 492 ASN Chi-restraints excluded: chain A residue 497 VAL Chi-restraints excluded: chain A residue 552 SER Chi-restraints excluded: chain A residue 590 THR Chi-restraints excluded: chain A residue 615 LEU Chi-restraints excluded: chain A residue 628 ILE Chi-restraints excluded: chain B residue 22 LYS Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 119 MET Chi-restraints excluded: chain B residue 133 VAL Chi-restraints excluded: chain B residue 383 LEU Chi-restraints excluded: chain B residue 404 LEU Chi-restraints excluded: chain B residue 406 SER Chi-restraints excluded: chain B residue 426 VAL Chi-restraints excluded: chain B residue 431 VAL Chi-restraints excluded: chain B residue 461 LEU Chi-restraints excluded: chain B residue 467 SER Chi-restraints excluded: chain B residue 492 ASN Chi-restraints excluded: chain B residue 497 VAL Chi-restraints excluded: chain B residue 614 ARG Chi-restraints excluded: chain B residue 628 ILE Chi-restraints excluded: chain C residue 125 LYS Chi-restraints excluded: chain C residue 152 SER Chi-restraints excluded: chain C residue 216 ARG Chi-restraints excluded: chain C residue 225 LEU Chi-restraints excluded: chain C residue 430 THR Chi-restraints excluded: chain C residue 497 VAL Chi-restraints excluded: chain C residue 519 VAL Chi-restraints excluded: chain C residue 558 SER Chi-restraints excluded: chain C residue 590 THR Chi-restraints excluded: chain C residue 617 GLU Chi-restraints excluded: chain C residue 628 ILE Chi-restraints excluded: chain D residue 22 LYS Chi-restraints excluded: chain D residue 84 LEU Chi-restraints excluded: chain D residue 125 LYS Chi-restraints excluded: chain D residue 152 SER Chi-restraints excluded: chain D residue 165 LEU Chi-restraints excluded: chain D residue 205 ARG Chi-restraints excluded: chain D residue 225 LEU Chi-restraints excluded: chain D residue 406 SER Chi-restraints excluded: chain D residue 431 VAL Chi-restraints excluded: chain D residue 433 GLU Chi-restraints excluded: chain D residue 471 ILE Chi-restraints excluded: chain D residue 497 VAL Chi-restraints excluded: chain D residue 519 VAL Chi-restraints excluded: chain E residue 14 VAL Chi-restraints excluded: chain E residue 84 LEU Chi-restraints excluded: chain E residue 125 LYS Chi-restraints excluded: chain E residue 225 LEU Chi-restraints excluded: chain E residue 467 SER Chi-restraints excluded: chain E residue 489 LEU Chi-restraints excluded: chain E residue 492 ASN Chi-restraints excluded: chain E residue 497 VAL Chi-restraints excluded: chain F residue 22 LYS Chi-restraints excluded: chain F residue 48 LEU Chi-restraints excluded: chain F residue 84 LEU Chi-restraints excluded: chain F residue 119 MET Chi-restraints excluded: chain F residue 165 LEU Chi-restraints excluded: chain F residue 383 LEU Chi-restraints excluded: chain F residue 426 VAL Chi-restraints excluded: chain F residue 431 VAL Chi-restraints excluded: chain F residue 461 LEU Chi-restraints excluded: chain F residue 467 SER Chi-restraints excluded: chain F residue 489 LEU Chi-restraints excluded: chain F residue 492 ASN Chi-restraints excluded: chain F residue 497 VAL Chi-restraints excluded: chain F residue 519 VAL Chi-restraints excluded: chain F residue 556 GLN Chi-restraints excluded: chain F residue 558 SER Chi-restraints excluded: chain F residue 628 ILE Chi-restraints excluded: chain G residue 84 LEU Chi-restraints excluded: chain G residue 125 LYS Chi-restraints excluded: chain G residue 152 SER Chi-restraints excluded: chain G residue 205 ARG Chi-restraints excluded: chain G residue 216 ARG Chi-restraints excluded: chain G residue 225 LEU Chi-restraints excluded: chain G residue 383 LEU Chi-restraints excluded: chain G residue 467 SER Chi-restraints excluded: chain G residue 492 ASN Chi-restraints excluded: chain G residue 497 VAL Chi-restraints excluded: chain G residue 519 VAL Chi-restraints excluded: chain G residue 552 SER Chi-restraints excluded: chain G residue 558 SER Chi-restraints excluded: chain G residue 590 THR Chi-restraints excluded: chain H residue 84 LEU Chi-restraints excluded: chain H residue 85 GLU Chi-restraints excluded: chain H residue 152 SER Chi-restraints excluded: chain H residue 165 LEU Chi-restraints excluded: chain H residue 205 ARG Chi-restraints excluded: chain H residue 225 LEU Chi-restraints excluded: chain H residue 336 LEU Chi-restraints excluded: chain H residue 383 LEU Chi-restraints excluded: chain H residue 433 GLU Chi-restraints excluded: chain H residue 467 SER Chi-restraints excluded: chain H residue 497 VAL Chi-restraints excluded: chain H residue 519 VAL Chi-restraints excluded: chain I residue 14 VAL Chi-restraints excluded: chain I residue 84 LEU Chi-restraints excluded: chain I residue 205 ARG Chi-restraints excluded: chain I residue 225 LEU Chi-restraints excluded: chain I residue 336 LEU Chi-restraints excluded: chain I residue 383 LEU Chi-restraints excluded: chain I residue 406 SER Chi-restraints excluded: chain I residue 489 LEU Chi-restraints excluded: chain I residue 492 ASN Chi-restraints excluded: chain I residue 497 VAL Chi-restraints excluded: chain J residue 22 LYS Chi-restraints excluded: chain J residue 84 LEU Chi-restraints excluded: chain J residue 106 SER Chi-restraints excluded: chain J residue 133 VAL Chi-restraints excluded: chain J residue 152 SER Chi-restraints excluded: chain J residue 383 LEU Chi-restraints excluded: chain J residue 404 LEU Chi-restraints excluded: chain J residue 406 SER Chi-restraints excluded: chain J residue 426 VAL Chi-restraints excluded: chain J residue 461 LEU Chi-restraints excluded: chain J residue 467 SER Chi-restraints excluded: chain J residue 492 ASN Chi-restraints excluded: chain J residue 497 VAL Chi-restraints excluded: chain J residue 519 VAL Chi-restraints excluded: chain J residue 556 GLN Chi-restraints excluded: chain J residue 590 THR Chi-restraints excluded: chain K residue 84 LEU Chi-restraints excluded: chain K residue 125 LYS Chi-restraints excluded: chain K residue 150 LEU Chi-restraints excluded: chain K residue 152 SER Chi-restraints excluded: chain K residue 205 ARG Chi-restraints excluded: chain K residue 225 LEU Chi-restraints excluded: chain K residue 384 GLU Chi-restraints excluded: chain K residue 492 ASN Chi-restraints excluded: chain K residue 497 VAL Chi-restraints excluded: chain K residue 519 VAL Chi-restraints excluded: chain K residue 552 SER Chi-restraints excluded: chain K residue 558 SER Chi-restraints excluded: chain K residue 590 THR Chi-restraints excluded: chain K residue 617 GLU Chi-restraints excluded: chain L residue 125 LYS Chi-restraints excluded: chain L residue 152 SER Chi-restraints excluded: chain L residue 165 LEU Chi-restraints excluded: chain L residue 205 ARG Chi-restraints excluded: chain L residue 225 LEU Chi-restraints excluded: chain L residue 336 LEU Chi-restraints excluded: chain L residue 461 LEU Chi-restraints excluded: chain L residue 474 MET Chi-restraints excluded: chain L residue 497 VAL Chi-restraints excluded: chain L residue 519 VAL Chi-restraints excluded: chain M residue 14 VAL Chi-restraints excluded: chain M residue 106 SER Chi-restraints excluded: chain M residue 209 LEU Chi-restraints excluded: chain M residue 225 LEU Chi-restraints excluded: chain M residue 437 GLN Chi-restraints excluded: chain M residue 467 SER Chi-restraints excluded: chain M residue 492 ASN Chi-restraints excluded: chain M residue 497 VAL Chi-restraints excluded: chain M residue 558 SER Chi-restraints excluded: chain M residue 590 THR Chi-restraints excluded: chain M residue 617 GLU Chi-restraints excluded: chain M residue 628 ILE Chi-restraints excluded: chain N residue 22 LYS Chi-restraints excluded: chain N residue 84 LEU Chi-restraints excluded: chain N residue 85 GLU Chi-restraints excluded: chain N residue 383 LEU Chi-restraints excluded: chain N residue 426 VAL Chi-restraints excluded: chain N residue 461 LEU Chi-restraints excluded: chain N residue 467 SER Chi-restraints excluded: chain N residue 492 ASN Chi-restraints excluded: chain N residue 497 VAL Chi-restraints excluded: chain N residue 519 VAL Chi-restraints excluded: chain N residue 590 THR Chi-restraints excluded: chain N residue 614 ARG Chi-restraints excluded: chain O residue 36 ASN Chi-restraints excluded: chain O residue 57 GLU Chi-restraints excluded: chain O residue 152 SER Chi-restraints excluded: chain O residue 425 LYS Chi-restraints excluded: chain O residue 489 LEU Chi-restraints excluded: chain O residue 492 ASN Chi-restraints excluded: chain O residue 497 VAL Chi-restraints excluded: chain O residue 519 VAL Chi-restraints excluded: chain O residue 552 SER Chi-restraints excluded: chain O residue 558 SER Chi-restraints excluded: chain O residue 590 THR Chi-restraints excluded: chain P residue 22 LYS Chi-restraints excluded: chain P residue 84 LEU Chi-restraints excluded: chain P residue 205 ARG Chi-restraints excluded: chain P residue 492 ASN Chi-restraints excluded: chain P residue 497 VAL Chi-restraints excluded: chain P residue 519 VAL Chi-restraints excluded: chain P residue 628 ILE Chi-restraints excluded: chain AA residue 22 LYS Chi-restraints excluded: chain AA residue 84 LEU Chi-restraints excluded: chain AA residue 119 MET Chi-restraints excluded: chain AA residue 165 LEU Chi-restraints excluded: chain AA residue 250 LEU Chi-restraints excluded: chain AA residue 383 LEU Chi-restraints excluded: chain AA residue 406 SER Chi-restraints excluded: chain AA residue 426 VAL Chi-restraints excluded: chain AA residue 431 VAL Chi-restraints excluded: chain AA residue 433 GLU Chi-restraints excluded: chain AA residue 492 ASN Chi-restraints excluded: chain AA residue 497 VAL Chi-restraints excluded: chain AA residue 519 VAL Chi-restraints excluded: chain AA residue 590 THR Chi-restraints excluded: chain AA residue 628 ILE Chi-restraints excluded: chain BB residue 84 LEU Chi-restraints excluded: chain BB residue 125 LYS Chi-restraints excluded: chain BB residue 152 SER Chi-restraints excluded: chain BB residue 205 ARG Chi-restraints excluded: chain BB residue 225 LEU Chi-restraints excluded: chain BB residue 250 LEU Chi-restraints excluded: chain BB residue 336 LEU Chi-restraints excluded: chain BB residue 384 GLU Chi-restraints excluded: chain BB residue 467 SER Chi-restraints excluded: chain BB residue 492 ASN Chi-restraints excluded: chain BB residue 497 VAL Chi-restraints excluded: chain BB residue 552 SER Chi-restraints excluded: chain BB residue 558 SER Chi-restraints excluded: chain BB residue 617 GLU Chi-restraints excluded: chain CC residue 82 GLU Chi-restraints excluded: chain CC residue 84 LEU Chi-restraints excluded: chain CC residue 165 LEU Chi-restraints excluded: chain CC residue 205 ARG Chi-restraints excluded: chain CC residue 225 LEU Chi-restraints excluded: chain CC residue 431 VAL Chi-restraints excluded: chain CC residue 433 GLU Chi-restraints excluded: chain CC residue 474 MET Chi-restraints excluded: chain CC residue 497 VAL Chi-restraints excluded: chain CC residue 519 VAL Chi-restraints excluded: chain CC residue 617 GLU Chi-restraints excluded: chain DD residue 14 VAL Chi-restraints excluded: chain DD residue 84 LEU Chi-restraints excluded: chain DD residue 106 SER Chi-restraints excluded: chain DD residue 225 LEU Chi-restraints excluded: chain DD residue 250 LEU Chi-restraints excluded: chain DD residue 312 LYS Chi-restraints excluded: chain DD residue 406 SER Chi-restraints excluded: chain DD residue 431 VAL Chi-restraints excluded: chain DD residue 467 SER Chi-restraints excluded: chain DD residue 492 ASN Chi-restraints excluded: chain DD residue 497 VAL Chi-restraints excluded: chain DD residue 617 GLU Chi-restraints excluded: chain EE residue 48 LEU Chi-restraints excluded: chain EE residue 84 LEU Chi-restraints excluded: chain EE residue 125 LYS Chi-restraints excluded: chain EE residue 156 LYS Chi-restraints excluded: chain EE residue 165 LEU Chi-restraints excluded: chain EE residue 250 LEU Chi-restraints excluded: chain EE residue 426 VAL Chi-restraints excluded: chain EE residue 461 LEU Chi-restraints excluded: chain EE residue 467 SER Chi-restraints excluded: chain EE residue 489 LEU Chi-restraints excluded: chain EE residue 492 ASN Chi-restraints excluded: chain EE residue 497 VAL Chi-restraints excluded: chain EE residue 519 VAL Chi-restraints excluded: chain EE residue 590 THR Chi-restraints excluded: chain EE residue 617 GLU Chi-restraints excluded: chain FF residue 57 GLU Chi-restraints excluded: chain FF residue 84 LEU Chi-restraints excluded: chain FF residue 125 LYS Chi-restraints excluded: chain FF residue 205 ARG Chi-restraints excluded: chain FF residue 300 ASN Chi-restraints excluded: chain FF residue 384 GLU Chi-restraints excluded: chain FF residue 425 LYS Chi-restraints excluded: chain FF residue 467 SER Chi-restraints excluded: chain FF residue 469 LYS Chi-restraints excluded: chain FF residue 492 ASN Chi-restraints excluded: chain FF residue 497 VAL Chi-restraints excluded: chain FF residue 519 VAL Chi-restraints excluded: chain FF residue 558 SER Chi-restraints excluded: chain FF residue 590 THR Chi-restraints excluded: chain FF residue 617 GLU Chi-restraints excluded: chain FF residue 628 ILE Chi-restraints excluded: chain GG residue 36 ASN Chi-restraints excluded: chain GG residue 72 GLN Chi-restraints excluded: chain GG residue 77 LEU Chi-restraints excluded: chain GG residue 84 LEU Chi-restraints excluded: chain GG residue 125 LYS Chi-restraints excluded: chain GG residue 152 SER Chi-restraints excluded: chain GG residue 205 ARG Chi-restraints excluded: chain GG residue 474 MET Chi-restraints excluded: chain GG residue 492 ASN Chi-restraints excluded: chain GG residue 497 VAL Chi-restraints excluded: chain GG residue 519 VAL Chi-restraints excluded: chain GG residue 628 ILE Chi-restraints excluded: chain HH residue 14 VAL Chi-restraints excluded: chain HH residue 72 GLN Chi-restraints excluded: chain HH residue 84 LEU Chi-restraints excluded: chain HH residue 152 SER Chi-restraints excluded: chain HH residue 225 LEU Chi-restraints excluded: chain HH residue 250 LEU Chi-restraints excluded: chain HH residue 430 THR Chi-restraints excluded: chain HH residue 437 GLN Chi-restraints excluded: chain HH residue 467 SER Chi-restraints excluded: chain HH residue 492 ASN Chi-restraints excluded: chain HH residue 497 VAL Chi-restraints excluded: chain HH residue 558 SER Chi-restraints excluded: chain HH residue 590 THR Chi-restraints excluded: chain HH residue 617 GLU Chi-restraints excluded: chain II residue 36 ASN Chi-restraints excluded: chain II residue 48 LEU Chi-restraints excluded: chain II residue 84 LEU Chi-restraints excluded: chain II residue 165 LEU Chi-restraints excluded: chain II residue 209 LEU Chi-restraints excluded: chain II residue 250 LEU Chi-restraints excluded: chain II residue 356 MET Chi-restraints excluded: chain II residue 383 LEU Chi-restraints excluded: chain II residue 426 VAL Chi-restraints excluded: chain II residue 461 LEU Chi-restraints excluded: chain II residue 467 SER Chi-restraints excluded: chain II residue 492 ASN Chi-restraints excluded: chain II residue 497 VAL Chi-restraints excluded: chain II residue 519 VAL Chi-restraints excluded: chain II residue 552 SER Chi-restraints excluded: chain II residue 590 THR Chi-restraints excluded: chain II residue 617 GLU Chi-restraints excluded: chain JJ residue 36 ASN Chi-restraints excluded: chain JJ residue 84 LEU Chi-restraints excluded: chain JJ residue 125 LYS Chi-restraints excluded: chain JJ residue 216 ARG Chi-restraints excluded: chain JJ residue 225 LEU Chi-restraints excluded: chain JJ residue 250 LEU Chi-restraints excluded: chain JJ residue 383 LEU Chi-restraints excluded: chain JJ residue 425 LYS Chi-restraints excluded: chain JJ residue 461 LEU Chi-restraints excluded: chain JJ residue 467 SER Chi-restraints excluded: chain JJ residue 492 ASN Chi-restraints excluded: chain JJ residue 497 VAL Chi-restraints excluded: chain JJ residue 519 VAL Chi-restraints excluded: chain JJ residue 558 SER Chi-restraints excluded: chain JJ residue 590 THR Chi-restraints excluded: chain KK residue 14 VAL Chi-restraints excluded: chain KK residue 36 ASN Chi-restraints excluded: chain KK residue 125 LYS Chi-restraints excluded: chain KK residue 225 LEU Chi-restraints excluded: chain KK residue 433 GLU Chi-restraints excluded: chain KK residue 461 LEU Chi-restraints excluded: chain KK residue 474 MET Chi-restraints excluded: chain KK residue 492 ASN Chi-restraints excluded: chain KK residue 497 VAL Chi-restraints excluded: chain KK residue 519 VAL Chi-restraints excluded: chain KK residue 552 SER Chi-restraints excluded: chain KK residue 617 GLU Chi-restraints excluded: chain KK residue 621 LEU Chi-restraints excluded: chain KK residue 628 ILE Chi-restraints excluded: chain LL residue 14 VAL Chi-restraints excluded: chain LL residue 225 LEU Chi-restraints excluded: chain LL residue 383 LEU Chi-restraints excluded: chain LL residue 430 THR Chi-restraints excluded: chain LL residue 433 GLU Chi-restraints excluded: chain LL residue 437 GLN Chi-restraints excluded: chain LL residue 471 ILE Chi-restraints excluded: chain LL residue 492 ASN Chi-restraints excluded: chain LL residue 497 VAL Chi-restraints excluded: chain LL residue 590 THR Chi-restraints excluded: chain LL residue 617 GLU Chi-restraints excluded: chain MM residue 22 LYS Chi-restraints excluded: chain MM residue 48 LEU Chi-restraints excluded: chain MM residue 84 LEU Chi-restraints excluded: chain MM residue 105 PHE Chi-restraints excluded: chain MM residue 125 LYS Chi-restraints excluded: chain MM residue 165 LEU Chi-restraints excluded: chain MM residue 383 LEU Chi-restraints excluded: chain MM residue 426 VAL Chi-restraints excluded: chain MM residue 433 GLU Chi-restraints excluded: chain MM residue 467 SER Chi-restraints excluded: chain MM residue 471 ILE Chi-restraints excluded: chain MM residue 492 ASN Chi-restraints excluded: chain MM residue 497 VAL Chi-restraints excluded: chain MM residue 519 VAL Chi-restraints excluded: chain MM residue 552 SER Chi-restraints excluded: chain MM residue 590 THR Chi-restraints excluded: chain MM residue 614 ARG Chi-restraints excluded: chain NN residue 57 GLU Chi-restraints excluded: chain NN residue 152 SER Chi-restraints excluded: chain NN residue 165 LEU Chi-restraints excluded: chain NN residue 205 ARG Chi-restraints excluded: chain NN residue 216 ARG Chi-restraints excluded: chain NN residue 225 LEU Chi-restraints excluded: chain NN residue 234 LYS Chi-restraints excluded: chain NN residue 250 LEU Chi-restraints excluded: chain NN residue 300 ASN Chi-restraints excluded: chain NN residue 492 ASN Chi-restraints excluded: chain NN residue 497 VAL Chi-restraints excluded: chain NN residue 509 VAL Chi-restraints excluded: chain NN residue 519 VAL Chi-restraints excluded: chain NN residue 552 SER Chi-restraints excluded: chain NN residue 558 SER Chi-restraints excluded: chain NN residue 590 THR Chi-restraints excluded: chain OO residue 14 VAL Chi-restraints excluded: chain OO residue 84 LEU Chi-restraints excluded: chain OO residue 152 SER Chi-restraints excluded: chain OO residue 205 ARG Chi-restraints excluded: chain OO residue 474 MET Chi-restraints excluded: chain OO residue 492 ASN Chi-restraints excluded: chain OO residue 497 VAL Chi-restraints excluded: chain OO residue 519 VAL Chi-restraints excluded: chain PP residue 14 VAL Chi-restraints excluded: chain PP residue 82 GLU Chi-restraints excluded: chain PP residue 84 LEU Chi-restraints excluded: chain PP residue 205 ARG Chi-restraints excluded: chain PP residue 209 LEU Chi-restraints excluded: chain PP residue 430 THR Chi-restraints excluded: chain PP residue 433 GLU Chi-restraints excluded: chain PP residue 437 GLN Chi-restraints excluded: chain PP residue 492 ASN Chi-restraints excluded: chain PP residue 497 VAL Chi-restraints excluded: chain PP residue 558 SER Chi-restraints excluded: chain PP residue 590 THR Chi-restraints excluded: chain PP residue 597 ASN Chi-restraints excluded: chain PP residue 615 LEU Chi-restraints excluded: chain PP residue 617 GLU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1952 random chunks: chunk 1571 optimal weight: 6.9990 chunk 1071 optimal weight: 30.0000 chunk 27 optimal weight: 2.9990 chunk 1404 optimal weight: 3.9990 chunk 778 optimal weight: 5.9990 chunk 1610 optimal weight: 0.9990 chunk 1304 optimal weight: 7.9990 chunk 2 optimal weight: 0.5980 chunk 963 optimal weight: 9.9990 chunk 1693 optimal weight: 5.9990 chunk 476 optimal weight: 20.0000 overall best weight: 2.9188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 36 ASN A 80 ASN A 476 ASN ** B 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 476 ASN B 597 ASN C 39 ASN C 99 ASN C 476 ASN D 36 ASN D 300 ASN D 476 ASN D 597 ASN E 36 ASN E 476 ASN ** F 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 145 ASN G 36 ASN G 39 ASN G 99 ASN H 36 ASN H 476 ASN H 597 ASN H 629 HIS I 36 ASN I 476 ASN ** J 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 476 ASN J 597 ASN ** K 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 476 ASN L 36 ASN L 72 GLN L 74 GLN L 300 ASN L 476 ASN L 597 ASN M 36 ASN M 80 ASN ** M 591 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 597 ASN N 72 GLN ** N 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 597 ASN P 36 ASN P 476 ASN ** AA 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 476 ASN AA 597 ASN BB 36 ASN BB 476 ASN CC 36 ASN CC 476 ASN CC 597 ASN DD 36 ASN ** EE 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** EE 597 ASN FF 476 ASN FF 597 ASN GG 39 ASN GG 72 GLN GG 74 GLN GG 99 ASN GG 476 ASN GG 597 ASN HH 36 ASN HH 72 GLN HH 344 GLN ** HH 591 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** II 556 GLN II 597 ASN JJ 80 ASN KK 476 ASN LL 36 ASN LL 597 ASN MM 478 GLN ** MM 591 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** MM 597 ASN ** NN 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** NN 597 ASN OO 36 ASN PP 344 GLN Total number of N/Q/H flips: 71 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8172 moved from start: 0.3158 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.060 157180 Z= 0.307 Angle : 0.649 14.141 213432 Z= 0.326 Chirality : 0.048 0.210 24160 Planarity : 0.005 0.050 27772 Dihedral : 6.388 57.514 22976 Min Nonbonded Distance : 2.036 Molprobity Statistics. All-atom Clashscore : 6.38 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.39 % Favored : 93.61 % Rotamer: Outliers : 5.04 % Allowed : 14.58 % Favored : 80.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.03 % 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: -1.04 (0.06), residues: 19488 helix: 0.56 (0.08), residues: 4032 sheet: -0.30 (0.07), residues: 5516 loop : -1.45 (0.06), residues: 9940 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRPOO 34 HIS 0.007 0.001 HISCC 419 PHE 0.030 0.002 PHE J 443 TYR 0.013 0.001 TYROO 249 ARG 0.009 0.001 ARG P 488 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 38976 Ramachandran restraints generated. 19488 Oldfield, 0 Emsley, 19488 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 38976 Ramachandran restraints generated. 19488 Oldfield, 0 Emsley, 19488 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2956 residues out of total 17312 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 861 poor density : 2095 time to evaluate : 13.212 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 417 GLU cc_start: 0.6732 (tm-30) cc_final: 0.6434 (pp20) REVERT: A 612 GLN cc_start: 0.8463 (OUTLIER) cc_final: 0.7784 (mp10) REVERT: A 617 GLU cc_start: 0.7378 (OUTLIER) cc_final: 0.6983 (mm-30) REVERT: B 383 LEU cc_start: 0.8708 (OUTLIER) cc_final: 0.8425 (tt) REVERT: B 461 LEU cc_start: 0.8497 (OUTLIER) cc_final: 0.8177 (pp) REVERT: B 562 LYS cc_start: 0.7957 (ttmt) cc_final: 0.7310 (tppt) REVERT: B 585 MET cc_start: 0.8332 (mtm) cc_final: 0.7942 (mtt) REVERT: B 614 ARG cc_start: 0.8480 (OUTLIER) cc_final: 0.7488 (ttp80) REVERT: B 617 GLU cc_start: 0.7218 (OUTLIER) cc_final: 0.6771 (mm-30) REVERT: C 164 ARG cc_start: 0.8074 (mmt180) cc_final: 0.7839 (mmt-90) REVERT: C 205 ARG cc_start: 0.8508 (OUTLIER) cc_final: 0.8132 (mtp85) REVERT: C 433 GLU cc_start: 0.7648 (OUTLIER) cc_final: 0.7209 (tt0) REVERT: C 440 LYS cc_start: 0.7853 (mttt) cc_final: 0.7604 (mttp) REVERT: C 461 LEU cc_start: 0.8392 (OUTLIER) cc_final: 0.7974 (pt) REVERT: D 36 ASN cc_start: 0.8993 (OUTLIER) cc_final: 0.8785 (t0) REVERT: D 205 ARG cc_start: 0.8467 (OUTLIER) cc_final: 0.8061 (mtp85) REVERT: D 421 LYS cc_start: 0.8303 (ttpp) cc_final: 0.8021 (ttpt) REVERT: D 585 MET cc_start: 0.8223 (mtm) cc_final: 0.7918 (mtt) REVERT: E 417 GLU cc_start: 0.7150 (pp20) cc_final: 0.6909 (pp20) REVERT: E 421 LYS cc_start: 0.8337 (ttpp) cc_final: 0.7833 (ttpt) REVERT: E 433 GLU cc_start: 0.7691 (OUTLIER) cc_final: 0.7388 (tt0) REVERT: E 440 LYS cc_start: 0.7793 (mttt) cc_final: 0.7537 (mttp) REVERT: E 597 ASN cc_start: 0.8173 (t0) cc_final: 0.7811 (t0) REVERT: F 301 MET cc_start: 0.9392 (mmp) cc_final: 0.9186 (mmp) REVERT: F 323 ARG cc_start: 0.7983 (OUTLIER) cc_final: 0.7505 (ttp-110) REVERT: F 383 LEU cc_start: 0.8727 (OUTLIER) cc_final: 0.8359 (tt) REVERT: F 556 GLN cc_start: 0.8608 (OUTLIER) cc_final: 0.8141 (tp40) REVERT: F 562 LYS cc_start: 0.8000 (ttmt) cc_final: 0.7371 (tppt) REVERT: F 585 MET cc_start: 0.8168 (mtm) cc_final: 0.7774 (mtt) REVERT: F 597 ASN cc_start: 0.8100 (t0) cc_final: 0.7719 (t0) REVERT: G 164 ARG cc_start: 0.8085 (mmt180) cc_final: 0.7843 (mmt-90) REVERT: G 205 ARG cc_start: 0.8534 (OUTLIER) cc_final: 0.8163 (mtp85) REVERT: G 209 LEU cc_start: 0.8843 (OUTLIER) cc_final: 0.8579 (tp) REVERT: G 383 LEU cc_start: 0.8517 (OUTLIER) cc_final: 0.8222 (tt) REVERT: G 384 GLU cc_start: 0.7947 (OUTLIER) cc_final: 0.7641 (tp30) REVERT: G 421 LYS cc_start: 0.8297 (ttpp) cc_final: 0.7582 (pttt) REVERT: G 440 LYS cc_start: 0.7791 (mttt) cc_final: 0.7555 (mttp) REVERT: G 461 LEU cc_start: 0.8476 (OUTLIER) cc_final: 0.8219 (pt) REVERT: G 597 ASN cc_start: 0.7886 (t0) cc_final: 0.7662 (t0) REVERT: G 617 GLU cc_start: 0.7039 (OUTLIER) cc_final: 0.6783 (mm-30) REVERT: H 205 ARG cc_start: 0.8508 (OUTLIER) cc_final: 0.8129 (mtp85) REVERT: H 421 LYS cc_start: 0.8359 (ttpp) cc_final: 0.8113 (ttpt) REVERT: H 433 GLU cc_start: 0.7630 (OUTLIER) cc_final: 0.6926 (tp30) REVERT: H 585 MET cc_start: 0.8356 (mtm) cc_final: 0.8009 (mtt) REVERT: I 383 LEU cc_start: 0.8670 (OUTLIER) cc_final: 0.8403 (tt) REVERT: I 417 GLU cc_start: 0.7165 (pp20) cc_final: 0.6908 (pp20) REVERT: I 421 LYS cc_start: 0.8335 (ttpp) cc_final: 0.7990 (ttpt) REVERT: I 585 MET cc_start: 0.8151 (mtm) cc_final: 0.7445 (mtt) REVERT: J 383 LEU cc_start: 0.8611 (OUTLIER) cc_final: 0.8356 (tt) REVERT: J 433 GLU cc_start: 0.7532 (OUTLIER) cc_final: 0.6736 (tp30) REVERT: J 461 LEU cc_start: 0.8698 (OUTLIER) cc_final: 0.8379 (pp) REVERT: J 556 GLN cc_start: 0.8567 (OUTLIER) cc_final: 0.7342 (tp40) REVERT: K 164 ARG cc_start: 0.8046 (mmt180) cc_final: 0.7820 (mmt-90) REVERT: K 205 ARG cc_start: 0.8526 (OUTLIER) cc_final: 0.8137 (mtp85) REVERT: K 384 GLU cc_start: 0.7784 (OUTLIER) cc_final: 0.7448 (tp30) REVERT: K 421 LYS cc_start: 0.8211 (ttpp) cc_final: 0.7467 (pttt) REVERT: K 469 LYS cc_start: 0.8608 (OUTLIER) cc_final: 0.8319 (ptpt) REVERT: K 556 GLN cc_start: 0.8155 (tt0) cc_final: 0.7786 (tp40) REVERT: L 205 ARG cc_start: 0.8425 (OUTLIER) cc_final: 0.8051 (mtp85) REVERT: L 384 GLU cc_start: 0.7800 (OUTLIER) cc_final: 0.7591 (tp30) REVERT: L 433 GLU cc_start: 0.7607 (OUTLIER) cc_final: 0.7221 (tt0) REVERT: L 461 LEU cc_start: 0.8534 (OUTLIER) cc_final: 0.8151 (pp) REVERT: L 474 MET cc_start: 0.8395 (OUTLIER) cc_final: 0.7904 (mtp) REVERT: L 585 MET cc_start: 0.8320 (mtm) cc_final: 0.8048 (mtt) REVERT: M 617 GLU cc_start: 0.7439 (OUTLIER) cc_final: 0.7041 (mm-30) REVERT: N 383 LEU cc_start: 0.8635 (OUTLIER) cc_final: 0.8337 (tt) REVERT: N 461 LEU cc_start: 0.8625 (OUTLIER) cc_final: 0.8319 (pp) REVERT: N 545 SER cc_start: 0.8012 (m) cc_final: 0.7720 (p) REVERT: N 561 VAL cc_start: 0.8975 (p) cc_final: 0.8746 (p) REVERT: N 614 ARG cc_start: 0.8556 (OUTLIER) cc_final: 0.7859 (ttp80) REVERT: O 383 LEU cc_start: 0.8837 (tp) cc_final: 0.8581 (tt) REVERT: P 205 ARG cc_start: 0.8556 (OUTLIER) cc_final: 0.7987 (mtp85) REVERT: P 433 GLU cc_start: 0.7723 (OUTLIER) cc_final: 0.7458 (tt0) REVERT: P 471 ILE cc_start: 0.8742 (mt) cc_final: 0.8350 (pt) REVERT: P 474 MET cc_start: 0.8382 (OUTLIER) cc_final: 0.7943 (mtp) REVERT: P 545 SER cc_start: 0.8051 (m) cc_final: 0.7850 (p) REVERT: AA 323 ARG cc_start: 0.8013 (OUTLIER) cc_final: 0.7738 (ttp-110) REVERT: AA 383 LEU cc_start: 0.8706 (OUTLIER) cc_final: 0.8401 (tt) REVERT: AA 433 GLU cc_start: 0.7517 (OUTLIER) cc_final: 0.7216 (tt0) REVERT: AA 585 MET cc_start: 0.8216 (mtm) cc_final: 0.7858 (mtt) REVERT: BB 164 ARG cc_start: 0.8068 (mmt180) cc_final: 0.7822 (mmt-90) REVERT: BB 205 ARG cc_start: 0.8514 (OUTLIER) cc_final: 0.8104 (mtp85) REVERT: BB 209 LEU cc_start: 0.8921 (OUTLIER) cc_final: 0.8541 (tp) REVERT: BB 250 LEU cc_start: 0.8631 (OUTLIER) cc_final: 0.8275 (mm) REVERT: BB 384 GLU cc_start: 0.7850 (OUTLIER) cc_final: 0.7543 (tp30) REVERT: BB 440 LYS cc_start: 0.7845 (mttt) cc_final: 0.7618 (mttp) REVERT: CC 205 ARG cc_start: 0.8484 (OUTLIER) cc_final: 0.8088 (mtp85) REVERT: CC 421 LYS cc_start: 0.8336 (ttpp) cc_final: 0.7956 (ttpt) REVERT: CC 433 GLU cc_start: 0.7584 (OUTLIER) cc_final: 0.6882 (tp30) REVERT: CC 474 MET cc_start: 0.8270 (OUTLIER) cc_final: 0.7802 (mtp) REVERT: CC 585 MET cc_start: 0.8306 (mtm) cc_final: 0.7878 (mtt) REVERT: DD 312 LYS cc_start: 0.8672 (OUTLIER) cc_final: 0.8331 (mtmt) REVERT: DD 433 GLU cc_start: 0.7643 (OUTLIER) cc_final: 0.7424 (tt0) REVERT: DD 597 ASN cc_start: 0.8294 (t0) cc_final: 0.7870 (t0) REVERT: DD 617 GLU cc_start: 0.7395 (OUTLIER) cc_final: 0.7010 (mm-30) REVERT: EE 247 LYS cc_start: 0.8359 (tttm) cc_final: 0.8035 (mmpt) REVERT: EE 383 LEU cc_start: 0.8749 (OUTLIER) cc_final: 0.8433 (tt) REVERT: EE 421 LYS cc_start: 0.8150 (ttpt) cc_final: 0.7786 (pttt) REVERT: EE 433 GLU cc_start: 0.7554 (OUTLIER) cc_final: 0.6617 (tp30) REVERT: EE 585 MET cc_start: 0.8184 (mtm) cc_final: 0.7824 (mtt) REVERT: EE 617 GLU cc_start: 0.7235 (OUTLIER) cc_final: 0.6839 (mm-30) REVERT: FF 164 ARG cc_start: 0.8052 (mmt180) cc_final: 0.7823 (mmt-90) REVERT: FF 205 ARG cc_start: 0.8521 (OUTLIER) cc_final: 0.8120 (mtp85) REVERT: FF 383 LEU cc_start: 0.8824 (tp) cc_final: 0.8434 (tt) REVERT: FF 384 GLU cc_start: 0.8086 (OUTLIER) cc_final: 0.7708 (tp30) REVERT: FF 433 GLU cc_start: 0.7631 (OUTLIER) cc_final: 0.7203 (tt0) REVERT: FF 461 LEU cc_start: 0.8560 (OUTLIER) cc_final: 0.8249 (pt) REVERT: FF 469 LYS cc_start: 0.8632 (OUTLIER) cc_final: 0.8361 (ptpt) REVERT: FF 585 MET cc_start: 0.7101 (mtt) cc_final: 0.6609 (mtm) REVERT: GG 77 LEU cc_start: 0.8871 (OUTLIER) cc_final: 0.8554 (tp) REVERT: GG 164 ARG cc_start: 0.8192 (mmt180) cc_final: 0.7924 (mmt-90) REVERT: GG 205 ARG cc_start: 0.8429 (OUTLIER) cc_final: 0.8085 (mtp85) REVERT: GG 433 GLU cc_start: 0.7671 (OUTLIER) cc_final: 0.7430 (tt0) REVERT: GG 471 ILE cc_start: 0.8789 (mt) cc_final: 0.8333 (pt) REVERT: GG 474 MET cc_start: 0.8321 (OUTLIER) cc_final: 0.7877 (mtp) REVERT: HH 82 GLU cc_start: 0.7286 (OUTLIER) cc_final: 0.6998 (pt0) REVERT: HH 383 LEU cc_start: 0.8525 (tt) cc_final: 0.8314 (tt) REVERT: HH 558 SER cc_start: 0.9112 (OUTLIER) cc_final: 0.8882 (m) REVERT: HH 585 MET cc_start: 0.8274 (mtm) cc_final: 0.7918 (mtt) REVERT: HH 597 ASN cc_start: 0.8299 (m-40) cc_final: 0.7998 (t0) REVERT: HH 617 GLU cc_start: 0.7420 (OUTLIER) cc_final: 0.7047 (mm-30) REVERT: II 356 MET cc_start: 0.6368 (OUTLIER) cc_final: 0.4992 (ppp) REVERT: II 383 LEU cc_start: 0.8680 (OUTLIER) cc_final: 0.8390 (tt) REVERT: II 421 LYS cc_start: 0.8179 (ttpt) cc_final: 0.7698 (pttt) REVERT: II 461 LEU cc_start: 0.8679 (OUTLIER) cc_final: 0.8376 (pp) REVERT: II 617 GLU cc_start: 0.7292 (OUTLIER) cc_final: 0.6849 (mm-30) REVERT: JJ 145 ASN cc_start: 0.8427 (m110) cc_final: 0.8199 (m-40) REVERT: JJ 209 LEU cc_start: 0.8890 (OUTLIER) cc_final: 0.8618 (tp) REVERT: JJ 250 LEU cc_start: 0.8731 (OUTLIER) cc_final: 0.8385 (mm) REVERT: JJ 383 LEU cc_start: 0.8561 (OUTLIER) cc_final: 0.8350 (tt) REVERT: JJ 421 LYS cc_start: 0.8088 (ttpp) cc_final: 0.7444 (pttt) REVERT: JJ 425 LYS cc_start: 0.8482 (OUTLIER) cc_final: 0.8156 (mtpt) REVERT: JJ 461 LEU cc_start: 0.8590 (OUTLIER) cc_final: 0.8291 (pt) REVERT: JJ 562 LYS cc_start: 0.8030 (ttmt) cc_final: 0.7339 (tppt) REVERT: KK 164 ARG cc_start: 0.8236 (mmt180) cc_final: 0.7942 (mmt-90) REVERT: KK 384 GLU cc_start: 0.7867 (OUTLIER) cc_final: 0.7558 (tp30) REVERT: KK 433 GLU cc_start: 0.7625 (OUTLIER) cc_final: 0.7258 (tt0) REVERT: KK 461 LEU cc_start: 0.8589 (OUTLIER) cc_final: 0.8248 (pp) REVERT: KK 471 ILE cc_start: 0.8655 (mt) cc_final: 0.8218 (pt) REVERT: KK 474 MET cc_start: 0.8254 (OUTLIER) cc_final: 0.7886 (mtp) REVERT: KK 617 GLU cc_start: 0.7360 (OUTLIER) cc_final: 0.7072 (mm-30) REVERT: LL 383 LEU cc_start: 0.8683 (OUTLIER) cc_final: 0.8358 (tt) REVERT: LL 433 GLU cc_start: 0.7617 (OUTLIER) cc_final: 0.6669 (tp30) REVERT: LL 471 ILE cc_start: 0.8616 (OUTLIER) cc_final: 0.8158 (pt) REVERT: LL 617 GLU cc_start: 0.7378 (OUTLIER) cc_final: 0.7007 (mm-30) REVERT: MM 100 THR cc_start: 0.8575 (t) cc_final: 0.8323 (m) REVERT: MM 356 MET cc_start: 0.6664 (mmm) cc_final: 0.5260 (ppp) REVERT: MM 383 LEU cc_start: 0.8727 (OUTLIER) cc_final: 0.8446 (tt) REVERT: MM 421 LYS cc_start: 0.8196 (ttpt) cc_final: 0.7682 (pttt) REVERT: MM 433 GLU cc_start: 0.7568 (OUTLIER) cc_final: 0.6528 (tp30) REVERT: MM 461 LEU cc_start: 0.8683 (OUTLIER) cc_final: 0.8482 (pp) REVERT: MM 545 SER cc_start: 0.8037 (m) cc_final: 0.7737 (p) REVERT: MM 597 ASN cc_start: 0.8004 (OUTLIER) cc_final: 0.7803 (t0) REVERT: MM 614 ARG cc_start: 0.8571 (OUTLIER) cc_final: 0.7762 (ttp80) REVERT: NN 205 ARG cc_start: 0.8504 (OUTLIER) cc_final: 0.8099 (mtp85) REVERT: NN 209 LEU cc_start: 0.8880 (OUTLIER) cc_final: 0.8622 (tp) REVERT: NN 250 LEU cc_start: 0.8661 (OUTLIER) cc_final: 0.8425 (mm) REVERT: NN 384 GLU cc_start: 0.7858 (OUTLIER) cc_final: 0.7512 (tp30) REVERT: NN 421 LYS cc_start: 0.8290 (ttpp) cc_final: 0.7898 (ttmm) REVERT: NN 440 LYS cc_start: 0.7908 (mttt) cc_final: 0.7639 (mttp) REVERT: NN 461 LEU cc_start: 0.8475 (OUTLIER) cc_final: 0.8188 (pt) REVERT: NN 585 MET cc_start: 0.8121 (mtm) cc_final: 0.7729 (mtt) REVERT: OO 36 ASN cc_start: 0.9048 (OUTLIER) cc_final: 0.8821 (t0) REVERT: OO 205 ARG cc_start: 0.8538 (OUTLIER) cc_final: 0.8004 (mtp85) REVERT: OO 209 LEU cc_start: 0.8946 (OUTLIER) cc_final: 0.8482 (tp) REVERT: OO 433 GLU cc_start: 0.7722 (OUTLIER) cc_final: 0.7316 (tt0) REVERT: OO 471 ILE cc_start: 0.8774 (mt) cc_final: 0.8323 (pt) REVERT: OO 474 MET cc_start: 0.8349 (OUTLIER) cc_final: 0.7952 (mtp) REVERT: PP 325 TYR cc_start: 0.8665 (m-80) cc_final: 0.8328 (m-80) REVERT: PP 421 LYS cc_start: 0.8267 (ttpp) cc_final: 0.7917 (ttpt) REVERT: PP 433 GLU cc_start: 0.7646 (OUTLIER) cc_final: 0.7343 (tt0) REVERT: PP 558 SER cc_start: 0.9118 (OUTLIER) cc_final: 0.8880 (m) REVERT: PP 585 MET cc_start: 0.6960 (mtt) cc_final: 0.6544 (mtm) REVERT: PP 617 GLU cc_start: 0.7468 (OUTLIER) cc_final: 0.7137 (mm-30) outliers start: 861 outliers final: 409 residues processed: 2593 average time/residue: 1.9393 time to fit residues: 7525.9918 Evaluate side-chains 2530 residues out of total 17312 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 516 poor density : 2014 time to evaluate : 13.525 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 14 VAL Chi-restraints excluded: chain A residue 84 LEU Chi-restraints excluded: chain A residue 106 SER Chi-restraints excluded: chain A residue 133 VAL Chi-restraints excluded: chain A residue 225 LEU Chi-restraints excluded: chain A residue 406 SER Chi-restraints excluded: chain A residue 492 ASN Chi-restraints excluded: chain A residue 497 VAL Chi-restraints excluded: chain A residue 519 VAL Chi-restraints excluded: chain A residue 552 SER Chi-restraints excluded: chain A residue 590 THR Chi-restraints excluded: chain A residue 612 GLN Chi-restraints excluded: chain A residue 615 LEU Chi-restraints excluded: chain A residue 617 GLU Chi-restraints excluded: chain A residue 628 ILE Chi-restraints excluded: chain B residue 22 LYS Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 105 PHE Chi-restraints excluded: chain B residue 125 LYS Chi-restraints excluded: chain B residue 133 VAL Chi-restraints excluded: chain B residue 383 LEU Chi-restraints excluded: chain B residue 404 LEU Chi-restraints excluded: chain B residue 406 SER Chi-restraints excluded: chain B residue 426 VAL Chi-restraints excluded: chain B residue 431 VAL Chi-restraints excluded: chain B residue 461 LEU Chi-restraints excluded: chain B residue 492 ASN Chi-restraints excluded: chain B residue 497 VAL Chi-restraints excluded: chain B residue 519 VAL Chi-restraints excluded: chain B residue 590 THR Chi-restraints excluded: chain B residue 614 ARG Chi-restraints excluded: chain B residue 617 GLU Chi-restraints excluded: chain B residue 628 ILE Chi-restraints excluded: chain C residue 125 LYS Chi-restraints excluded: chain C residue 205 ARG Chi-restraints excluded: chain C residue 216 ARG Chi-restraints excluded: chain C residue 225 LEU Chi-restraints excluded: chain C residue 406 SER Chi-restraints excluded: chain C residue 430 THR Chi-restraints excluded: chain C residue 433 GLU Chi-restraints excluded: chain C residue 461 LEU Chi-restraints excluded: chain C residue 467 SER Chi-restraints excluded: chain C residue 476 ASN Chi-restraints excluded: chain C residue 497 VAL Chi-restraints excluded: chain C residue 519 VAL Chi-restraints excluded: chain C residue 558 SER Chi-restraints excluded: chain C residue 590 THR Chi-restraints excluded: chain C residue 617 GLU Chi-restraints excluded: chain D residue 14 VAL Chi-restraints excluded: chain D residue 36 ASN Chi-restraints excluded: chain D residue 84 LEU Chi-restraints excluded: chain D residue 152 SER Chi-restraints excluded: chain D residue 165 LEU Chi-restraints excluded: chain D residue 205 ARG Chi-restraints excluded: chain D residue 225 LEU Chi-restraints excluded: chain D residue 336 LEU Chi-restraints excluded: chain D residue 383 LEU Chi-restraints excluded: chain D residue 404 LEU Chi-restraints excluded: chain D residue 406 SER Chi-restraints excluded: chain D residue 431 VAL Chi-restraints excluded: chain D residue 467 SER Chi-restraints excluded: chain D residue 497 VAL Chi-restraints excluded: chain D residue 519 VAL Chi-restraints excluded: chain E residue 14 VAL Chi-restraints excluded: chain E residue 84 LEU Chi-restraints excluded: chain E residue 106 SER Chi-restraints excluded: chain E residue 148 LEU Chi-restraints excluded: chain E residue 205 ARG Chi-restraints excluded: chain E residue 225 LEU Chi-restraints excluded: chain E residue 406 SER Chi-restraints excluded: chain E residue 433 GLU Chi-restraints excluded: chain E residue 492 ASN Chi-restraints excluded: chain E residue 497 VAL Chi-restraints excluded: chain E residue 552 SER Chi-restraints excluded: chain E residue 590 THR Chi-restraints excluded: chain F residue 14 VAL Chi-restraints excluded: chain F residue 22 LYS Chi-restraints excluded: chain F residue 84 LEU Chi-restraints excluded: chain F residue 106 SER Chi-restraints excluded: chain F residue 125 LYS Chi-restraints excluded: chain F residue 165 LEU Chi-restraints excluded: chain F residue 323 ARG Chi-restraints excluded: chain F residue 383 LEU Chi-restraints excluded: chain F residue 404 LEU Chi-restraints excluded: chain F residue 406 SER Chi-restraints excluded: chain F residue 426 VAL Chi-restraints excluded: chain F residue 431 VAL Chi-restraints excluded: chain F residue 467 SER Chi-restraints excluded: chain F residue 492 ASN Chi-restraints excluded: chain F residue 497 VAL Chi-restraints excluded: chain F residue 519 VAL Chi-restraints excluded: chain F residue 556 GLN Chi-restraints excluded: chain F residue 558 SER Chi-restraints excluded: chain F residue 590 THR Chi-restraints excluded: chain F residue 628 ILE Chi-restraints excluded: chain G residue 57 GLU Chi-restraints excluded: chain G residue 84 LEU Chi-restraints excluded: chain G residue 106 SER Chi-restraints excluded: chain G residue 125 LYS Chi-restraints excluded: chain G residue 152 SER Chi-restraints excluded: chain G residue 205 ARG Chi-restraints excluded: chain G residue 209 LEU Chi-restraints excluded: chain G residue 216 ARG Chi-restraints excluded: chain G residue 225 LEU Chi-restraints excluded: chain G residue 383 LEU Chi-restraints excluded: chain G residue 384 GLU Chi-restraints excluded: chain G residue 406 SER Chi-restraints excluded: chain G residue 461 LEU Chi-restraints excluded: chain G residue 467 SER Chi-restraints excluded: chain G residue 492 ASN Chi-restraints excluded: chain G residue 497 VAL Chi-restraints excluded: chain G residue 519 VAL Chi-restraints excluded: chain G residue 558 SER Chi-restraints excluded: chain G residue 590 THR Chi-restraints excluded: chain G residue 617 GLU Chi-restraints excluded: chain H residue 14 VAL Chi-restraints excluded: chain H residue 84 LEU Chi-restraints excluded: chain H residue 85 GLU Chi-restraints excluded: chain H residue 125 LYS Chi-restraints excluded: chain H residue 165 LEU Chi-restraints excluded: chain H residue 205 ARG Chi-restraints excluded: chain H residue 225 LEU Chi-restraints excluded: chain H residue 336 LEU Chi-restraints excluded: chain H residue 383 LEU Chi-restraints excluded: chain H residue 433 GLU Chi-restraints excluded: chain H residue 467 SER Chi-restraints excluded: chain H residue 497 VAL Chi-restraints excluded: chain H residue 519 VAL Chi-restraints excluded: chain I residue 14 VAL Chi-restraints excluded: chain I residue 84 LEU Chi-restraints excluded: chain I residue 106 SER Chi-restraints excluded: chain I residue 225 LEU Chi-restraints excluded: chain I residue 336 LEU Chi-restraints excluded: chain I residue 383 LEU Chi-restraints excluded: chain I residue 492 ASN Chi-restraints excluded: chain I residue 497 VAL Chi-restraints excluded: chain I residue 552 SER Chi-restraints excluded: chain I residue 590 THR Chi-restraints excluded: chain J residue 22 LYS Chi-restraints excluded: chain J residue 57 GLU Chi-restraints excluded: chain J residue 84 LEU Chi-restraints excluded: chain J residue 106 SER Chi-restraints excluded: chain J residue 133 VAL Chi-restraints excluded: chain J residue 152 SER Chi-restraints excluded: chain J residue 383 LEU Chi-restraints excluded: chain J residue 404 LEU Chi-restraints excluded: chain J residue 406 SER Chi-restraints excluded: chain J residue 425 LYS Chi-restraints excluded: chain J residue 426 VAL Chi-restraints excluded: chain J residue 433 GLU Chi-restraints excluded: chain J residue 461 LEU Chi-restraints excluded: chain J residue 467 SER Chi-restraints excluded: chain J residue 489 LEU Chi-restraints excluded: chain J residue 492 ASN Chi-restraints excluded: chain J residue 497 VAL Chi-restraints excluded: chain J residue 519 VAL Chi-restraints excluded: chain J residue 552 SER Chi-restraints excluded: chain J residue 556 GLN Chi-restraints excluded: chain J residue 590 THR Chi-restraints excluded: chain K residue 84 LEU Chi-restraints excluded: chain K residue 125 LYS Chi-restraints excluded: chain K residue 152 SER Chi-restraints excluded: chain K residue 205 ARG Chi-restraints excluded: chain K residue 225 LEU Chi-restraints excluded: chain K residue 384 GLU Chi-restraints excluded: chain K residue 406 SER Chi-restraints excluded: chain K residue 467 SER Chi-restraints excluded: chain K residue 469 LYS Chi-restraints excluded: chain K residue 476 ASN Chi-restraints excluded: chain K residue 492 ASN Chi-restraints excluded: chain K residue 497 VAL Chi-restraints excluded: chain K residue 519 VAL Chi-restraints excluded: chain K residue 552 SER Chi-restraints excluded: chain K residue 558 SER Chi-restraints excluded: chain K residue 590 THR Chi-restraints excluded: chain L residue 14 VAL Chi-restraints excluded: chain L residue 152 SER Chi-restraints excluded: chain L residue 165 LEU Chi-restraints excluded: chain L residue 205 ARG Chi-restraints excluded: chain L residue 225 LEU Chi-restraints excluded: chain L residue 336 LEU Chi-restraints excluded: chain L residue 384 GLU Chi-restraints excluded: chain L residue 406 SER Chi-restraints excluded: chain L residue 433 GLU Chi-restraints excluded: chain L residue 461 LEU Chi-restraints excluded: chain L residue 474 MET Chi-restraints excluded: chain L residue 492 ASN Chi-restraints excluded: chain L residue 497 VAL Chi-restraints excluded: chain L residue 519 VAL Chi-restraints excluded: chain M residue 14 VAL Chi-restraints excluded: chain M residue 84 LEU Chi-restraints excluded: chain M residue 106 SER Chi-restraints excluded: chain M residue 148 LEU Chi-restraints excluded: chain M residue 205 ARG Chi-restraints excluded: chain M residue 225 LEU Chi-restraints excluded: chain M residue 336 LEU Chi-restraints excluded: chain M residue 437 GLN Chi-restraints excluded: chain M residue 467 SER Chi-restraints excluded: chain M residue 492 ASN Chi-restraints excluded: chain M residue 497 VAL Chi-restraints excluded: chain M residue 519 VAL Chi-restraints excluded: chain M residue 558 SER Chi-restraints excluded: chain M residue 590 THR Chi-restraints excluded: chain M residue 617 GLU Chi-restraints excluded: chain M residue 628 ILE Chi-restraints excluded: chain N residue 14 VAL Chi-restraints excluded: chain N residue 22 LYS Chi-restraints excluded: chain N residue 84 LEU Chi-restraints excluded: chain N residue 383 LEU Chi-restraints excluded: chain N residue 426 VAL Chi-restraints excluded: chain N residue 461 LEU Chi-restraints excluded: chain N residue 467 SER Chi-restraints excluded: chain N residue 489 LEU Chi-restraints excluded: chain N residue 492 ASN Chi-restraints excluded: chain N residue 497 VAL Chi-restraints excluded: chain N residue 519 VAL Chi-restraints excluded: chain N residue 590 THR Chi-restraints excluded: chain N residue 614 ARG Chi-restraints excluded: chain O residue 57 GLU Chi-restraints excluded: chain O residue 82 GLU Chi-restraints excluded: chain O residue 125 LYS Chi-restraints excluded: chain O residue 150 LEU Chi-restraints excluded: chain O residue 152 SER Chi-restraints excluded: chain O residue 425 LYS Chi-restraints excluded: chain O residue 437 GLN Chi-restraints excluded: chain O residue 467 SER Chi-restraints excluded: chain O residue 492 ASN Chi-restraints excluded: chain O residue 497 VAL Chi-restraints excluded: chain O residue 519 VAL Chi-restraints excluded: chain O residue 558 SER Chi-restraints excluded: chain O residue 590 THR Chi-restraints excluded: chain P residue 14 VAL Chi-restraints excluded: chain P residue 84 LEU Chi-restraints excluded: chain P residue 125 LYS Chi-restraints excluded: chain P residue 152 SER Chi-restraints excluded: chain P residue 205 ARG Chi-restraints excluded: chain P residue 431 VAL Chi-restraints excluded: chain P residue 433 GLU Chi-restraints excluded: chain P residue 467 SER Chi-restraints excluded: chain P residue 474 MET Chi-restraints excluded: chain P residue 492 ASN Chi-restraints excluded: chain P residue 497 VAL Chi-restraints excluded: chain P residue 519 VAL Chi-restraints excluded: chain AA residue 22 LYS Chi-restraints excluded: chain AA residue 84 LEU Chi-restraints excluded: chain AA residue 125 LYS Chi-restraints excluded: chain AA residue 133 VAL Chi-restraints excluded: chain AA residue 165 LEU Chi-restraints excluded: chain AA residue 250 LEU Chi-restraints excluded: chain AA residue 323 ARG Chi-restraints excluded: chain AA residue 383 LEU Chi-restraints excluded: chain AA residue 404 LEU Chi-restraints excluded: chain AA residue 406 SER Chi-restraints excluded: chain AA residue 426 VAL Chi-restraints excluded: chain AA residue 431 VAL Chi-restraints excluded: chain AA residue 433 GLU Chi-restraints excluded: chain AA residue 489 LEU Chi-restraints excluded: chain AA residue 492 ASN Chi-restraints excluded: chain AA residue 497 VAL Chi-restraints excluded: chain AA residue 519 VAL Chi-restraints excluded: chain AA residue 590 THR Chi-restraints excluded: chain AA residue 628 ILE Chi-restraints excluded: chain BB residue 36 ASN Chi-restraints excluded: chain BB residue 82 GLU Chi-restraints excluded: chain BB residue 84 LEU Chi-restraints excluded: chain BB residue 125 LYS Chi-restraints excluded: chain BB residue 150 LEU Chi-restraints excluded: chain BB residue 152 SER Chi-restraints excluded: chain BB residue 205 ARG Chi-restraints excluded: chain BB residue 209 LEU Chi-restraints excluded: chain BB residue 216 ARG Chi-restraints excluded: chain BB residue 225 LEU Chi-restraints excluded: chain BB residue 250 LEU Chi-restraints excluded: chain BB residue 336 LEU Chi-restraints excluded: chain BB residue 384 GLU Chi-restraints excluded: chain BB residue 404 LEU Chi-restraints excluded: chain BB residue 467 SER Chi-restraints excluded: chain BB residue 492 ASN Chi-restraints excluded: chain BB residue 497 VAL Chi-restraints excluded: chain BB residue 519 VAL Chi-restraints excluded: chain BB residue 552 SER Chi-restraints excluded: chain BB residue 558 SER Chi-restraints excluded: chain BB residue 590 THR Chi-restraints excluded: chain BB residue 617 GLU Chi-restraints excluded: chain CC residue 14 VAL Chi-restraints excluded: chain CC residue 82 GLU Chi-restraints excluded: chain CC residue 84 LEU Chi-restraints excluded: chain CC residue 125 LYS Chi-restraints excluded: chain CC residue 165 LEU Chi-restraints excluded: chain CC residue 205 ARG Chi-restraints excluded: chain CC residue 225 LEU Chi-restraints excluded: chain CC residue 406 SER Chi-restraints excluded: chain CC residue 431 VAL Chi-restraints excluded: chain CC residue 433 GLU Chi-restraints excluded: chain CC residue 474 MET Chi-restraints excluded: chain CC residue 497 VAL Chi-restraints excluded: chain CC residue 519 VAL Chi-restraints excluded: chain DD residue 14 VAL Chi-restraints excluded: chain DD residue 84 LEU Chi-restraints excluded: chain DD residue 225 LEU Chi-restraints excluded: chain DD residue 312 LYS Chi-restraints excluded: chain DD residue 406 SER Chi-restraints excluded: chain DD residue 425 LYS Chi-restraints excluded: chain DD residue 431 VAL Chi-restraints excluded: chain DD residue 433 GLU Chi-restraints excluded: chain DD residue 492 ASN Chi-restraints excluded: chain DD residue 497 VAL Chi-restraints excluded: chain DD residue 552 SER Chi-restraints excluded: chain DD residue 590 THR Chi-restraints excluded: chain DD residue 617 GLU Chi-restraints excluded: chain EE residue 14 VAL Chi-restraints excluded: chain EE residue 84 LEU Chi-restraints excluded: chain EE residue 125 LYS Chi-restraints excluded: chain EE residue 156 LYS Chi-restraints excluded: chain EE residue 165 LEU Chi-restraints excluded: chain EE residue 250 LEU Chi-restraints excluded: chain EE residue 383 LEU Chi-restraints excluded: chain EE residue 426 VAL Chi-restraints excluded: chain EE residue 431 VAL Chi-restraints excluded: chain EE residue 433 GLU Chi-restraints excluded: chain EE residue 492 ASN Chi-restraints excluded: chain EE residue 497 VAL Chi-restraints excluded: chain EE residue 519 VAL Chi-restraints excluded: chain EE residue 590 THR Chi-restraints excluded: chain EE residue 617 GLU Chi-restraints excluded: chain FF residue 57 GLU Chi-restraints excluded: chain FF residue 84 LEU Chi-restraints excluded: chain FF residue 125 LYS Chi-restraints excluded: chain FF residue 205 ARG Chi-restraints excluded: chain FF residue 300 ASN Chi-restraints excluded: chain FF residue 384 GLU Chi-restraints excluded: chain FF residue 425 LYS Chi-restraints excluded: chain FF residue 433 GLU Chi-restraints excluded: chain FF residue 461 LEU Chi-restraints excluded: chain FF residue 467 SER Chi-restraints excluded: chain FF residue 469 LYS Chi-restraints excluded: chain FF residue 492 ASN Chi-restraints excluded: chain FF residue 497 VAL Chi-restraints excluded: chain FF residue 519 VAL Chi-restraints excluded: chain FF residue 558 SER Chi-restraints excluded: chain FF residue 590 THR Chi-restraints excluded: chain GG residue 14 VAL Chi-restraints excluded: chain GG residue 77 LEU Chi-restraints excluded: chain GG residue 84 LEU Chi-restraints excluded: chain GG residue 106 SER Chi-restraints excluded: chain GG residue 205 ARG Chi-restraints excluded: chain GG residue 431 VAL Chi-restraints excluded: chain GG residue 433 GLU Chi-restraints excluded: chain GG residue 474 MET Chi-restraints excluded: chain GG residue 492 ASN Chi-restraints excluded: chain GG residue 497 VAL Chi-restraints excluded: chain GG residue 519 VAL Chi-restraints excluded: chain HH residue 14 VAL Chi-restraints excluded: chain HH residue 82 GLU Chi-restraints excluded: chain HH residue 84 LEU Chi-restraints excluded: chain HH residue 106 SER Chi-restraints excluded: chain HH residue 225 LEU Chi-restraints excluded: chain HH residue 250 LEU Chi-restraints excluded: chain HH residue 430 THR Chi-restraints excluded: chain HH residue 437 GLN Chi-restraints excluded: chain HH residue 467 SER Chi-restraints excluded: chain HH residue 492 ASN Chi-restraints excluded: chain HH residue 497 VAL Chi-restraints excluded: chain HH residue 552 SER Chi-restraints excluded: chain HH residue 558 SER Chi-restraints excluded: chain HH residue 590 THR Chi-restraints excluded: chain HH residue 617 GLU Chi-restraints excluded: chain HH residue 628 ILE Chi-restraints excluded: chain II residue 22 LYS Chi-restraints excluded: chain II residue 48 LEU Chi-restraints excluded: chain II residue 84 LEU Chi-restraints excluded: chain II residue 125 LYS Chi-restraints excluded: chain II residue 165 LEU Chi-restraints excluded: chain II residue 209 LEU Chi-restraints excluded: chain II residue 250 LEU Chi-restraints excluded: chain II residue 356 MET Chi-restraints excluded: chain II residue 383 LEU Chi-restraints excluded: chain II residue 426 VAL Chi-restraints excluded: chain II residue 461 LEU Chi-restraints excluded: chain II residue 467 SER Chi-restraints excluded: chain II residue 492 ASN Chi-restraints excluded: chain II residue 497 VAL Chi-restraints excluded: chain II residue 519 VAL Chi-restraints excluded: chain II residue 552 SER Chi-restraints excluded: chain II residue 561 VAL Chi-restraints excluded: chain II residue 590 THR Chi-restraints excluded: chain II residue 617 GLU Chi-restraints excluded: chain JJ residue 82 GLU Chi-restraints excluded: chain JJ residue 84 LEU Chi-restraints excluded: chain JJ residue 125 LYS Chi-restraints excluded: chain JJ residue 152 SER Chi-restraints excluded: chain JJ residue 209 LEU Chi-restraints excluded: chain JJ residue 216 ARG Chi-restraints excluded: chain JJ residue 225 LEU Chi-restraints excluded: chain JJ residue 250 LEU Chi-restraints excluded: chain JJ residue 312 LYS Chi-restraints excluded: chain JJ residue 383 LEU Chi-restraints excluded: chain JJ residue 425 LYS Chi-restraints excluded: chain JJ residue 461 LEU Chi-restraints excluded: chain JJ residue 467 SER Chi-restraints excluded: chain JJ residue 492 ASN Chi-restraints excluded: chain JJ residue 497 VAL Chi-restraints excluded: chain JJ residue 519 VAL Chi-restraints excluded: chain JJ residue 552 SER Chi-restraints excluded: chain JJ residue 558 SER Chi-restraints excluded: chain JJ residue 590 THR Chi-restraints excluded: chain JJ residue 617 GLU Chi-restraints excluded: chain KK residue 14 VAL Chi-restraints excluded: chain KK residue 106 SER Chi-restraints excluded: chain KK residue 125 LYS Chi-restraints excluded: chain KK residue 225 LEU Chi-restraints excluded: chain KK residue 384 GLU Chi-restraints excluded: chain KK residue 406 SER Chi-restraints excluded: chain KK residue 433 GLU Chi-restraints excluded: chain KK residue 461 LEU Chi-restraints excluded: chain KK residue 467 SER Chi-restraints excluded: chain KK residue 474 MET Chi-restraints excluded: chain KK residue 492 ASN Chi-restraints excluded: chain KK residue 497 VAL Chi-restraints excluded: chain KK residue 519 VAL Chi-restraints excluded: chain KK residue 552 SER Chi-restraints excluded: chain KK residue 586 SER Chi-restraints excluded: chain KK residue 617 GLU Chi-restraints excluded: chain KK residue 621 LEU Chi-restraints excluded: chain LL residue 14 VAL Chi-restraints excluded: chain LL residue 84 LEU Chi-restraints excluded: chain LL residue 125 LYS Chi-restraints excluded: chain LL residue 225 LEU Chi-restraints excluded: chain LL residue 250 LEU Chi-restraints excluded: chain LL residue 312 LYS Chi-restraints excluded: chain LL residue 383 LEU Chi-restraints excluded: chain LL residue 430 THR Chi-restraints excluded: chain LL residue 433 GLU Chi-restraints excluded: chain LL residue 437 GLN Chi-restraints excluded: chain LL residue 467 SER Chi-restraints excluded: chain LL residue 471 ILE Chi-restraints excluded: chain LL residue 492 ASN Chi-restraints excluded: chain LL residue 497 VAL Chi-restraints excluded: chain LL residue 552 SER Chi-restraints excluded: chain LL residue 590 THR Chi-restraints excluded: chain LL residue 617 GLU Chi-restraints excluded: chain LL residue 621 LEU Chi-restraints excluded: chain MM residue 22 LYS Chi-restraints excluded: chain MM residue 48 LEU Chi-restraints excluded: chain MM residue 84 LEU Chi-restraints excluded: chain MM residue 105 PHE Chi-restraints excluded: chain MM residue 106 SER Chi-restraints excluded: chain MM residue 125 LYS Chi-restraints excluded: chain MM residue 165 LEU Chi-restraints excluded: chain MM residue 250 LEU Chi-restraints excluded: chain MM residue 383 LEU Chi-restraints excluded: chain MM residue 426 VAL Chi-restraints excluded: chain MM residue 433 GLU Chi-restraints excluded: chain MM residue 461 LEU Chi-restraints excluded: chain MM residue 467 SER Chi-restraints excluded: chain MM residue 471 ILE Chi-restraints excluded: chain MM residue 489 LEU Chi-restraints excluded: chain MM residue 492 ASN Chi-restraints excluded: chain MM residue 497 VAL Chi-restraints excluded: chain MM residue 519 VAL Chi-restraints excluded: chain MM residue 552 SER Chi-restraints excluded: chain MM residue 590 THR Chi-restraints excluded: chain MM residue 597 ASN Chi-restraints excluded: chain MM residue 614 ARG Chi-restraints excluded: chain NN residue 57 GLU Chi-restraints excluded: chain NN residue 84 LEU Chi-restraints excluded: chain NN residue 150 LEU Chi-restraints excluded: chain NN residue 152 SER Chi-restraints excluded: chain NN residue 165 LEU Chi-restraints excluded: chain NN residue 205 ARG Chi-restraints excluded: chain NN residue 209 LEU Chi-restraints excluded: chain NN residue 216 ARG Chi-restraints excluded: chain NN residue 225 LEU Chi-restraints excluded: chain NN residue 234 LYS Chi-restraints excluded: chain NN residue 250 LEU Chi-restraints excluded: chain NN residue 300 ASN Chi-restraints excluded: chain NN residue 384 GLU Chi-restraints excluded: chain NN residue 461 LEU Chi-restraints excluded: chain NN residue 467 SER Chi-restraints excluded: chain NN residue 492 ASN Chi-restraints excluded: chain NN residue 497 VAL Chi-restraints excluded: chain NN residue 509 VAL Chi-restraints excluded: chain NN residue 519 VAL Chi-restraints excluded: chain NN residue 552 SER Chi-restraints excluded: chain NN residue 558 SER Chi-restraints excluded: chain NN residue 590 THR Chi-restraints excluded: chain NN residue 628 ILE Chi-restraints excluded: chain OO residue 14 VAL Chi-restraints excluded: chain OO residue 36 ASN Chi-restraints excluded: chain OO residue 84 LEU Chi-restraints excluded: chain OO residue 125 LYS Chi-restraints excluded: chain OO residue 152 SER Chi-restraints excluded: chain OO residue 205 ARG Chi-restraints excluded: chain OO residue 209 LEU Chi-restraints excluded: chain OO residue 433 GLU Chi-restraints excluded: chain OO residue 474 MET Chi-restraints excluded: chain OO residue 492 ASN Chi-restraints excluded: chain OO residue 497 VAL Chi-restraints excluded: chain OO residue 519 VAL Chi-restraints excluded: chain PP residue 14 VAL Chi-restraints excluded: chain PP residue 84 LEU Chi-restraints excluded: chain PP residue 125 LYS Chi-restraints excluded: chain PP residue 250 LEU Chi-restraints excluded: chain PP residue 312 LYS Chi-restraints excluded: chain PP residue 430 THR Chi-restraints excluded: chain PP residue 433 GLU Chi-restraints excluded: chain PP residue 437 GLN Chi-restraints excluded: chain PP residue 460 LEU Chi-restraints excluded: chain PP residue 467 SER Chi-restraints excluded: chain PP residue 476 ASN Chi-restraints excluded: chain PP residue 492 ASN Chi-restraints excluded: chain PP residue 497 VAL Chi-restraints excluded: chain PP residue 558 SER Chi-restraints excluded: chain PP residue 590 THR Chi-restraints excluded: chain PP residue 597 ASN Chi-restraints excluded: chain PP residue 617 GLU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1952 random chunks: chunk 634 optimal weight: 0.9990 chunk 1699 optimal weight: 0.0030 chunk 372 optimal weight: 3.9990 chunk 1107 optimal weight: 5.9990 chunk 465 optimal weight: 6.9990 chunk 1888 optimal weight: 10.0000 chunk 1567 optimal weight: 7.9990 chunk 874 optimal weight: 2.9990 chunk 157 optimal weight: 0.9990 chunk 624 optimal weight: 0.9980 chunk 991 optimal weight: 7.9990 overall best weight: 1.1996 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 36 ASN A 80 ASN A 476 ASN ** B 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 123 GLN B 137 ASN B 476 ASN B 597 ASN C 39 ASN C 99 ASN C 137 ASN C 597 ASN D 137 ASN D 476 ASN D 597 ASN E 36 ASN E 137 ASN E 476 ASN ** F 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 123 GLN F 137 ASN F 556 GLN G 39 ASN G 99 ASN G 137 ASN H 36 ASN H 137 ASN H 476 ASN H 597 ASN I 36 ASN I 137 ASN I 476 ASN ** J 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 137 ASN J 476 ASN J 597 ASN ** K 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 137 ASN L 36 ASN L 137 ASN L 300 ASN L 476 ASN M 36 ASN M 137 ASN ** M 591 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 597 ASN ** N 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 137 ASN N 597 ASN O 137 ASN O 300 ASN O 344 GLN P 36 ASN P 39 ASN P 99 ASN P 137 ASN P 476 ASN ** AA 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 123 GLN AA 137 ASN AA 476 ASN AA 597 ASN BB 39 ASN BB 99 ASN BB 137 ASN BB 476 ASN BB 597 ASN CC 36 ASN CC 137 ASN CC 300 ASN CC 476 ASN CC 597 ASN DD 36 ASN DD 137 ASN ** EE 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** EE 123 GLN EE 137 ASN EE 597 ASN FF 39 ASN FF 99 ASN FF 137 ASN FF 476 ASN GG 39 ASN GG 72 GLN GG 99 ASN GG 597 ASN HH 36 ASN HH 72 GLN HH 137 ASN HH 344 GLN ** HH 591 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** II 137 ASN II 597 ASN JJ 300 ASN KK 137 ASN KK 300 ASN KK 476 ASN LL 36 ASN LL 137 ASN LL 597 ASN MM 137 ASN ** MM 591 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** NN 39 ASN NN 99 ASN ** NN 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** NN 597 ASN OO 36 ASN OO 478 GLN ** OO 547 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** PP 109 ASN PP 123 GLN PP 137 ASN PP 145 ASN PP 344 GLN PP 591 ASN Total number of N/Q/H flips: 103 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8132 moved from start: 0.3309 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 157180 Z= 0.172 Angle : 0.589 12.909 213432 Z= 0.293 Chirality : 0.045 0.176 24160 Planarity : 0.005 0.049 27772 Dihedral : 6.065 56.143 22976 Min Nonbonded Distance : 2.087 Molprobity Statistics. All-atom Clashscore : 6.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.28 % Favored : 94.72 % Rotamer: Outliers : 4.30 % Allowed : 16.09 % Favored : 79.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.03 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.84 (0.06), residues: 19488 helix: 0.83 (0.08), residues: 4032 sheet: -0.24 (0.07), residues: 5524 loop : -1.33 (0.06), residues: 9932 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRPNN 447 HIS 0.006 0.001 HISCC 419 PHE 0.028 0.001 PHE J 443 TYR 0.012 0.001 TYRMM 96 ARG 0.008 0.001 ARGGG 581 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 38976 Ramachandran restraints generated. 19488 Oldfield, 0 Emsley, 19488 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 38976 Ramachandran restraints generated. 19488 Oldfield, 0 Emsley, 19488 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2855 residues out of total 17312 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 735 poor density : 2120 time to evaluate : 13.253 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 125 LYS cc_start: 0.8388 (OUTLIER) cc_final: 0.8149 (pttm) REVERT: A 126 ASP cc_start: 0.7859 (m-30) cc_final: 0.7642 (m-30) REVERT: A 127 GLN cc_start: 0.7737 (mp10) cc_final: 0.7390 (mp10) REVERT: A 205 ARG cc_start: 0.8384 (OUTLIER) cc_final: 0.8039 (mtp85) REVERT: A 417 GLU cc_start: 0.6828 (tm-30) cc_final: 0.6530 (pp20) REVERT: A 612 GLN cc_start: 0.8421 (OUTLIER) cc_final: 0.7745 (mp10) REVERT: B 125 LYS cc_start: 0.8303 (OUTLIER) cc_final: 0.8100 (pttt) REVERT: B 383 LEU cc_start: 0.8643 (OUTLIER) cc_final: 0.8366 (tt) REVERT: B 562 LYS cc_start: 0.7890 (ttmt) cc_final: 0.7299 (tppt) REVERT: B 585 MET cc_start: 0.8236 (mtm) cc_final: 0.7950 (mtt) REVERT: B 614 ARG cc_start: 0.8491 (OUTLIER) cc_final: 0.7713 (ttp80) REVERT: B 617 GLU cc_start: 0.7163 (OUTLIER) cc_final: 0.6739 (mm-30) REVERT: C 164 ARG cc_start: 0.8100 (mmt180) cc_final: 0.7873 (mmt-90) REVERT: C 205 ARG cc_start: 0.8482 (OUTLIER) cc_final: 0.8108 (mtp85) REVERT: C 433 GLU cc_start: 0.7543 (OUTLIER) cc_final: 0.7078 (tt0) REVERT: C 440 LYS cc_start: 0.7854 (mttt) cc_final: 0.7607 (mttp) REVERT: C 461 LEU cc_start: 0.8408 (OUTLIER) cc_final: 0.8081 (pt) REVERT: D 421 LYS cc_start: 0.8189 (ttpp) cc_final: 0.7778 (ttpt) REVERT: D 585 MET cc_start: 0.8210 (mtm) cc_final: 0.7900 (mtt) REVERT: E 209 LEU cc_start: 0.8798 (OUTLIER) cc_final: 0.8589 (tp) REVERT: E 421 LYS cc_start: 0.8321 (ttpp) cc_final: 0.7814 (ttpt) REVERT: E 433 GLU cc_start: 0.7658 (OUTLIER) cc_final: 0.7363 (tt0) REVERT: E 440 LYS cc_start: 0.7794 (mttt) cc_final: 0.7533 (mttp) REVERT: E 597 ASN cc_start: 0.8130 (t0) cc_final: 0.7733 (t0) REVERT: F 323 ARG cc_start: 0.8024 (OUTLIER) cc_final: 0.7555 (ttp-110) REVERT: F 383 LEU cc_start: 0.8747 (OUTLIER) cc_final: 0.8414 (tt) REVERT: F 417 GLU cc_start: 0.7056 (pp20) cc_final: 0.6757 (pp20) REVERT: F 461 LEU cc_start: 0.8512 (pt) cc_final: 0.8272 (pp) REVERT: F 556 GLN cc_start: 0.8372 (OUTLIER) cc_final: 0.7983 (tp40) REVERT: F 562 LYS cc_start: 0.7976 (ttmt) cc_final: 0.7405 (tppt) REVERT: F 585 MET cc_start: 0.8170 (mtm) cc_final: 0.7722 (mtt) REVERT: F 597 ASN cc_start: 0.8044 (t0) cc_final: 0.7713 (t0) REVERT: G 164 ARG cc_start: 0.8056 (mmt180) cc_final: 0.7818 (mmt-90) REVERT: G 205 ARG cc_start: 0.8492 (OUTLIER) cc_final: 0.8124 (mtp85) REVERT: G 209 LEU cc_start: 0.8829 (OUTLIER) cc_final: 0.8601 (tp) REVERT: G 383 LEU cc_start: 0.8531 (OUTLIER) cc_final: 0.8262 (tt) REVERT: G 384 GLU cc_start: 0.7835 (OUTLIER) cc_final: 0.7540 (tp30) REVERT: G 421 LYS cc_start: 0.8268 (ttpp) cc_final: 0.7761 (pttt) REVERT: G 440 LYS cc_start: 0.7783 (mttt) cc_final: 0.7549 (mttp) REVERT: G 597 ASN cc_start: 0.7841 (t0) cc_final: 0.7622 (t0) REVERT: G 617 GLU cc_start: 0.6950 (OUTLIER) cc_final: 0.6695 (mm-30) REVERT: H 421 LYS cc_start: 0.8312 (ttpp) cc_final: 0.7952 (ttpt) REVERT: H 585 MET cc_start: 0.8327 (mtm) cc_final: 0.7967 (mtt) REVERT: I 383 LEU cc_start: 0.8682 (OUTLIER) cc_final: 0.8448 (tt) REVERT: I 421 LYS cc_start: 0.8344 (ttpp) cc_final: 0.7923 (ttpt) REVERT: I 440 LYS cc_start: 0.7712 (mttt) cc_final: 0.7429 (mttp) REVERT: I 585 MET cc_start: 0.8173 (mtm) cc_final: 0.7485 (mtt) REVERT: I 617 GLU cc_start: 0.7129 (OUTLIER) cc_final: 0.6734 (mm-30) REVERT: J 383 LEU cc_start: 0.8602 (OUTLIER) cc_final: 0.8346 (tt) REVERT: J 461 LEU cc_start: 0.8600 (OUTLIER) cc_final: 0.8274 (pp) REVERT: K 115 GLU cc_start: 0.7941 (tt0) cc_final: 0.7565 (tt0) REVERT: K 164 ARG cc_start: 0.8076 (mmt180) cc_final: 0.7860 (mmt-90) REVERT: K 205 ARG cc_start: 0.8497 (OUTLIER) cc_final: 0.8110 (mtp85) REVERT: K 384 GLU cc_start: 0.7700 (OUTLIER) cc_final: 0.7398 (tp30) REVERT: K 421 LYS cc_start: 0.8154 (ttpp) cc_final: 0.7436 (pttt) REVERT: K 469 LYS cc_start: 0.8473 (OUTLIER) cc_final: 0.8150 (ptpt) REVERT: K 556 GLN cc_start: 0.8091 (tt0) cc_final: 0.7796 (tp40) REVERT: L 205 ARG cc_start: 0.8406 (OUTLIER) cc_final: 0.8042 (mtp85) REVERT: L 384 GLU cc_start: 0.7678 (OUTLIER) cc_final: 0.7420 (tp30) REVERT: L 461 LEU cc_start: 0.8391 (OUTLIER) cc_final: 0.7890 (pp) REVERT: L 474 MET cc_start: 0.8325 (OUTLIER) cc_final: 0.7854 (mtp) REVERT: L 585 MET cc_start: 0.8305 (mtm) cc_final: 0.8034 (mtt) REVERT: L 597 ASN cc_start: 0.8106 (m-40) cc_final: 0.7838 (t0) REVERT: M 209 LEU cc_start: 0.8880 (OUTLIER) cc_final: 0.8607 (tp) REVERT: M 585 MET cc_start: 0.8193 (mtm) cc_final: 0.7434 (mtt) REVERT: N 383 LEU cc_start: 0.8647 (OUTLIER) cc_final: 0.8360 (tt) REVERT: N 417 GLU cc_start: 0.7063 (pp20) cc_final: 0.6665 (pp20) REVERT: N 461 LEU cc_start: 0.8651 (OUTLIER) cc_final: 0.8311 (pp) REVERT: N 545 SER cc_start: 0.8011 (m) cc_final: 0.7744 (p) REVERT: N 561 VAL cc_start: 0.8962 (p) cc_final: 0.8742 (p) REVERT: N 614 ARG cc_start: 0.8502 (OUTLIER) cc_final: 0.7601 (ttp80) REVERT: O 383 LEU cc_start: 0.8821 (tp) cc_final: 0.8489 (tt) REVERT: O 469 LYS cc_start: 0.8434 (OUTLIER) cc_final: 0.8154 (ptpt) REVERT: O 597 ASN cc_start: 0.8159 (t0) cc_final: 0.7616 (t0) REVERT: P 205 ARG cc_start: 0.8529 (OUTLIER) cc_final: 0.7962 (mtp85) REVERT: P 471 ILE cc_start: 0.8662 (mt) cc_final: 0.8256 (pt) REVERT: P 474 MET cc_start: 0.8337 (OUTLIER) cc_final: 0.7891 (mtp) REVERT: AA 383 LEU cc_start: 0.8696 (tt) cc_final: 0.8407 (tt) REVERT: AA 417 GLU cc_start: 0.7081 (pp20) cc_final: 0.6772 (pp20) REVERT: AA 433 GLU cc_start: 0.7506 (OUTLIER) cc_final: 0.7210 (tt0) REVERT: AA 585 MET cc_start: 0.8189 (mtm) cc_final: 0.7832 (mtt) REVERT: BB 164 ARG cc_start: 0.8065 (mmt180) cc_final: 0.7823 (mmt-90) REVERT: BB 205 ARG cc_start: 0.8502 (OUTLIER) cc_final: 0.8098 (mtp85) REVERT: BB 250 LEU cc_start: 0.8602 (OUTLIER) cc_final: 0.8265 (mm) REVERT: BB 384 GLU cc_start: 0.7772 (OUTLIER) cc_final: 0.7409 (tp30) REVERT: BB 440 LYS cc_start: 0.7834 (mttt) cc_final: 0.7607 (mttp) REVERT: CC 205 ARG cc_start: 0.8435 (OUTLIER) cc_final: 0.8057 (mtp85) REVERT: CC 209 LEU cc_start: 0.8887 (OUTLIER) cc_final: 0.8559 (tp) REVERT: CC 421 LYS cc_start: 0.8263 (ttpp) cc_final: 0.7717 (ttpt) REVERT: CC 585 MET cc_start: 0.8298 (mtm) cc_final: 0.7933 (mtt) REVERT: CC 617 GLU cc_start: 0.7257 (OUTLIER) cc_final: 0.6993 (mm-30) REVERT: DD 209 LEU cc_start: 0.8860 (OUTLIER) cc_final: 0.8644 (tp) REVERT: DD 312 LYS cc_start: 0.8657 (OUTLIER) cc_final: 0.8326 (mtmt) REVERT: DD 356 MET cc_start: 0.5579 (mmp) cc_final: 0.4730 (ppp) REVERT: DD 433 GLU cc_start: 0.7627 (OUTLIER) cc_final: 0.7412 (tt0) REVERT: DD 597 ASN cc_start: 0.8247 (t0) cc_final: 0.7835 (t0) REVERT: DD 617 GLU cc_start: 0.7291 (OUTLIER) cc_final: 0.6896 (mm-30) REVERT: EE 247 LYS cc_start: 0.8354 (tttm) cc_final: 0.7999 (mmpt) REVERT: EE 383 LEU cc_start: 0.8699 (OUTLIER) cc_final: 0.8378 (tt) REVERT: EE 417 GLU cc_start: 0.6947 (pp20) cc_final: 0.6645 (pp20) REVERT: EE 421 LYS cc_start: 0.8136 (ttpt) cc_final: 0.7739 (pttt) REVERT: EE 461 LEU cc_start: 0.8355 (OUTLIER) cc_final: 0.8066 (pp) REVERT: EE 585 MET cc_start: 0.8174 (mtm) cc_final: 0.7792 (mtt) REVERT: FF 164 ARG cc_start: 0.8077 (mmt180) cc_final: 0.7857 (mmt-90) REVERT: FF 205 ARG cc_start: 0.8499 (OUTLIER) cc_final: 0.8115 (mtp85) REVERT: FF 209 LEU cc_start: 0.8971 (OUTLIER) cc_final: 0.8635 (tp) REVERT: FF 250 LEU cc_start: 0.8603 (OUTLIER) cc_final: 0.8311 (mm) REVERT: FF 383 LEU cc_start: 0.8795 (tp) cc_final: 0.8389 (tt) REVERT: FF 384 GLU cc_start: 0.7986 (OUTLIER) cc_final: 0.7613 (tp30) REVERT: FF 421 LYS cc_start: 0.7963 (ttmt) cc_final: 0.7574 (mttp) REVERT: FF 585 MET cc_start: 0.7073 (mtt) cc_final: 0.6594 (mtm) REVERT: GG 471 ILE cc_start: 0.8737 (mt) cc_final: 0.8330 (pp) REVERT: GG 474 MET cc_start: 0.8289 (OUTLIER) cc_final: 0.7846 (mtp) REVERT: HH 82 GLU cc_start: 0.7226 (OUTLIER) cc_final: 0.6935 (pt0) REVERT: HH 107 LYS cc_start: 0.7879 (mmmm) cc_final: 0.7403 (mtmm) REVERT: HH 558 SER cc_start: 0.9073 (OUTLIER) cc_final: 0.8850 (m) REVERT: HH 585 MET cc_start: 0.8241 (mtm) cc_final: 0.7790 (mtt) REVERT: HH 597 ASN cc_start: 0.8261 (m-40) cc_final: 0.8046 (t0) REVERT: HH 617 GLU cc_start: 0.7327 (OUTLIER) cc_final: 0.6947 (mm-30) REVERT: II 383 LEU cc_start: 0.8695 (OUTLIER) cc_final: 0.8402 (tt) REVERT: II 417 GLU cc_start: 0.7051 (pp20) cc_final: 0.6659 (pp20) REVERT: II 461 LEU cc_start: 0.8590 (OUTLIER) cc_final: 0.8346 (pp) REVERT: II 617 GLU cc_start: 0.7269 (OUTLIER) cc_final: 0.6814 (mm-30) REVERT: JJ 145 ASN cc_start: 0.8339 (m110) cc_final: 0.8117 (m-40) REVERT: JJ 209 LEU cc_start: 0.8879 (OUTLIER) cc_final: 0.8669 (tp) REVERT: JJ 250 LEU cc_start: 0.8744 (OUTLIER) cc_final: 0.8514 (mm) REVERT: JJ 383 LEU cc_start: 0.8545 (OUTLIER) cc_final: 0.8345 (tt) REVERT: JJ 421 LYS cc_start: 0.8080 (ttpp) cc_final: 0.7654 (pttt) REVERT: JJ 425 LYS cc_start: 0.8459 (mttt) cc_final: 0.8127 (mtpt) REVERT: JJ 461 LEU cc_start: 0.8474 (OUTLIER) cc_final: 0.8155 (pt) REVERT: JJ 562 LYS cc_start: 0.8023 (ttmt) cc_final: 0.7345 (tppt) REVERT: KK 164 ARG cc_start: 0.8162 (mmt180) cc_final: 0.7879 (mmt-90) REVERT: KK 209 LEU cc_start: 0.8935 (OUTLIER) cc_final: 0.8676 (tp) REVERT: KK 433 GLU cc_start: 0.7601 (OUTLIER) cc_final: 0.7244 (tt0) REVERT: KK 461 LEU cc_start: 0.8514 (OUTLIER) cc_final: 0.8293 (pp) REVERT: KK 471 ILE cc_start: 0.8672 (mt) cc_final: 0.8257 (pp) REVERT: KK 597 ASN cc_start: 0.8135 (m-40) cc_final: 0.7824 (t0) REVERT: LL 383 LEU cc_start: 0.8679 (OUTLIER) cc_final: 0.8402 (tt) REVERT: LL 471 ILE cc_start: 0.8579 (OUTLIER) cc_final: 0.8152 (pt) REVERT: MM 356 MET cc_start: 0.6404 (mmm) cc_final: 0.5030 (ppp) REVERT: MM 383 LEU cc_start: 0.8687 (OUTLIER) cc_final: 0.8402 (tt) REVERT: MM 417 GLU cc_start: 0.7002 (pp20) cc_final: 0.6672 (pp20) REVERT: MM 421 LYS cc_start: 0.8024 (ttpt) cc_final: 0.7565 (pttt) REVERT: MM 461 LEU cc_start: 0.8697 (OUTLIER) cc_final: 0.8459 (pp) REVERT: MM 471 ILE cc_start: 0.8673 (OUTLIER) cc_final: 0.8182 (pt) REVERT: MM 545 SER cc_start: 0.7836 (m) cc_final: 0.7580 (p) REVERT: MM 614 ARG cc_start: 0.8518 (OUTLIER) cc_final: 0.7485 (ttp80) REVERT: NN 72 GLN cc_start: 0.6929 (pt0) cc_final: 0.6683 (pm20) REVERT: NN 205 ARG cc_start: 0.8461 (OUTLIER) cc_final: 0.8035 (mtp85) REVERT: NN 209 LEU cc_start: 0.8846 (OUTLIER) cc_final: 0.8641 (tp) REVERT: NN 250 LEU cc_start: 0.8632 (OUTLIER) cc_final: 0.8400 (mm) REVERT: NN 384 GLU cc_start: 0.7773 (OUTLIER) cc_final: 0.7413 (tp30) REVERT: NN 421 LYS cc_start: 0.8284 (ttpp) cc_final: 0.7867 (ttmm) REVERT: NN 440 LYS cc_start: 0.7857 (mttt) cc_final: 0.7606 (mttp) REVERT: NN 461 LEU cc_start: 0.8371 (OUTLIER) cc_final: 0.8064 (pt) REVERT: NN 585 MET cc_start: 0.8086 (mtm) cc_final: 0.7586 (mtt) REVERT: OO 205 ARG cc_start: 0.8521 (OUTLIER) cc_final: 0.7936 (mtp85) REVERT: OO 209 LEU cc_start: 0.8939 (OUTLIER) cc_final: 0.8550 (tp) REVERT: OO 417 GLU cc_start: 0.6798 (pp20) cc_final: 0.6577 (pp20) REVERT: OO 471 ILE cc_start: 0.8664 (mt) cc_final: 0.8277 (pt) REVERT: OO 474 MET cc_start: 0.8294 (OUTLIER) cc_final: 0.7873 (mtp) REVERT: OO 478 GLN cc_start: 0.8492 (OUTLIER) cc_final: 0.8171 (mt0) REVERT: PP 125 LYS cc_start: 0.8399 (OUTLIER) cc_final: 0.8132 (tmmt) REVERT: PP 209 LEU cc_start: 0.8858 (OUTLIER) cc_final: 0.8479 (tp) REVERT: PP 421 LYS cc_start: 0.8283 (ttpp) cc_final: 0.7942 (ttmm) REVERT: PP 558 SER cc_start: 0.9099 (OUTLIER) cc_final: 0.8859 (m) REVERT: PP 585 MET cc_start: 0.6994 (mtt) cc_final: 0.6583 (mtm) REVERT: PP 617 GLU cc_start: 0.7422 (OUTLIER) cc_final: 0.7030 (mm-30) outliers start: 735 outliers final: 306 residues processed: 2584 average time/residue: 1.9624 time to fit residues: 7542.0157 Evaluate side-chains 2469 residues out of total 17312 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 394 poor density : 2075 time to evaluate : 12.946 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 14 VAL Chi-restraints excluded: chain A residue 84 LEU Chi-restraints excluded: chain A residue 106 SER Chi-restraints excluded: chain A residue 125 LYS Chi-restraints excluded: chain A residue 205 ARG Chi-restraints excluded: chain A residue 225 LEU Chi-restraints excluded: chain A residue 406 SER Chi-restraints excluded: chain A residue 497 VAL Chi-restraints excluded: chain A residue 552 SER Chi-restraints excluded: chain A residue 612 GLN Chi-restraints excluded: chain A residue 615 LEU Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 125 LYS Chi-restraints excluded: chain B residue 133 VAL Chi-restraints excluded: chain B residue 383 LEU Chi-restraints excluded: chain B residue 426 VAL Chi-restraints excluded: chain B residue 431 VAL Chi-restraints excluded: chain B residue 492 ASN Chi-restraints excluded: chain B residue 497 VAL Chi-restraints excluded: chain B residue 586 SER Chi-restraints excluded: chain B residue 590 THR Chi-restraints excluded: chain B residue 614 ARG Chi-restraints excluded: chain B residue 617 GLU Chi-restraints excluded: chain C residue 125 LYS Chi-restraints excluded: chain C residue 150 LEU Chi-restraints excluded: chain C residue 205 ARG Chi-restraints excluded: chain C residue 216 ARG Chi-restraints excluded: chain C residue 225 LEU Chi-restraints excluded: chain C residue 406 SER Chi-restraints excluded: chain C residue 433 GLU Chi-restraints excluded: chain C residue 461 LEU Chi-restraints excluded: chain C residue 497 VAL Chi-restraints excluded: chain C residue 558 SER Chi-restraints excluded: chain C residue 586 SER Chi-restraints excluded: chain C residue 590 THR Chi-restraints excluded: chain D residue 14 VAL Chi-restraints excluded: chain D residue 84 LEU Chi-restraints excluded: chain D residue 152 SER Chi-restraints excluded: chain D residue 165 LEU Chi-restraints excluded: chain D residue 225 LEU Chi-restraints excluded: chain D residue 404 LEU Chi-restraints excluded: chain D residue 406 SER Chi-restraints excluded: chain D residue 431 VAL Chi-restraints excluded: chain D residue 497 VAL Chi-restraints excluded: chain D residue 586 SER Chi-restraints excluded: chain E residue 14 VAL Chi-restraints excluded: chain E residue 84 LEU Chi-restraints excluded: chain E residue 205 ARG Chi-restraints excluded: chain E residue 209 LEU Chi-restraints excluded: chain E residue 225 LEU Chi-restraints excluded: chain E residue 406 SER Chi-restraints excluded: chain E residue 433 GLU Chi-restraints excluded: chain E residue 492 ASN Chi-restraints excluded: chain E residue 497 VAL Chi-restraints excluded: chain E residue 552 SER Chi-restraints excluded: chain E residue 590 THR Chi-restraints excluded: chain F residue 14 VAL Chi-restraints excluded: chain F residue 125 LYS Chi-restraints excluded: chain F residue 165 LEU Chi-restraints excluded: chain F residue 323 ARG Chi-restraints excluded: chain F residue 383 LEU Chi-restraints excluded: chain F residue 406 SER Chi-restraints excluded: chain F residue 426 VAL Chi-restraints excluded: chain F residue 431 VAL Chi-restraints excluded: chain F residue 492 ASN Chi-restraints excluded: chain F residue 497 VAL Chi-restraints excluded: chain F residue 556 GLN Chi-restraints excluded: chain G residue 115 GLU Chi-restraints excluded: chain G residue 125 LYS Chi-restraints excluded: chain G residue 150 LEU Chi-restraints excluded: chain G residue 152 SER Chi-restraints excluded: chain G residue 205 ARG Chi-restraints excluded: chain G residue 209 LEU Chi-restraints excluded: chain G residue 216 ARG Chi-restraints excluded: chain G residue 225 LEU Chi-restraints excluded: chain G residue 383 LEU Chi-restraints excluded: chain G residue 384 GLU Chi-restraints excluded: chain G residue 406 SER Chi-restraints excluded: chain G residue 492 ASN Chi-restraints excluded: chain G residue 497 VAL Chi-restraints excluded: chain G residue 558 SER Chi-restraints excluded: chain G residue 617 GLU Chi-restraints excluded: chain H residue 14 VAL Chi-restraints excluded: chain H residue 84 LEU Chi-restraints excluded: chain H residue 106 SER Chi-restraints excluded: chain H residue 165 LEU Chi-restraints excluded: chain H residue 225 LEU Chi-restraints excluded: chain H residue 383 LEU Chi-restraints excluded: chain H residue 406 SER Chi-restraints excluded: chain H residue 431 VAL Chi-restraints excluded: chain H residue 492 ASN Chi-restraints excluded: chain H residue 497 VAL Chi-restraints excluded: chain H residue 628 ILE Chi-restraints excluded: chain I residue 14 VAL Chi-restraints excluded: chain I residue 84 LEU Chi-restraints excluded: chain I residue 205 ARG Chi-restraints excluded: chain I residue 225 LEU Chi-restraints excluded: chain I residue 383 LEU Chi-restraints excluded: chain I residue 492 ASN Chi-restraints excluded: chain I residue 497 VAL Chi-restraints excluded: chain I residue 552 SER Chi-restraints excluded: chain I residue 586 SER Chi-restraints excluded: chain I residue 590 THR Chi-restraints excluded: chain I residue 617 GLU Chi-restraints excluded: chain J residue 22 LYS Chi-restraints excluded: chain J residue 133 VAL Chi-restraints excluded: chain J residue 383 LEU Chi-restraints excluded: chain J residue 404 LEU Chi-restraints excluded: chain J residue 425 LYS Chi-restraints excluded: chain J residue 426 VAL Chi-restraints excluded: chain J residue 431 VAL Chi-restraints excluded: chain J residue 461 LEU Chi-restraints excluded: chain J residue 467 SER Chi-restraints excluded: chain J residue 492 ASN Chi-restraints excluded: chain J residue 497 VAL Chi-restraints excluded: chain J residue 552 SER Chi-restraints excluded: chain K residue 82 GLU Chi-restraints excluded: chain K residue 125 LYS Chi-restraints excluded: chain K residue 150 LEU Chi-restraints excluded: chain K residue 152 SER Chi-restraints excluded: chain K residue 205 ARG Chi-restraints excluded: chain K residue 225 LEU Chi-restraints excluded: chain K residue 384 GLU Chi-restraints excluded: chain K residue 404 LEU Chi-restraints excluded: chain K residue 406 SER Chi-restraints excluded: chain K residue 469 LYS Chi-restraints excluded: chain K residue 492 ASN Chi-restraints excluded: chain K residue 497 VAL Chi-restraints excluded: chain K residue 552 SER Chi-restraints excluded: chain K residue 558 SER Chi-restraints excluded: chain L residue 14 VAL Chi-restraints excluded: chain L residue 82 GLU Chi-restraints excluded: chain L residue 152 SER Chi-restraints excluded: chain L residue 165 LEU Chi-restraints excluded: chain L residue 205 ARG Chi-restraints excluded: chain L residue 225 LEU Chi-restraints excluded: chain L residue 384 GLU Chi-restraints excluded: chain L residue 461 LEU Chi-restraints excluded: chain L residue 467 SER Chi-restraints excluded: chain L residue 474 MET Chi-restraints excluded: chain L residue 492 ASN Chi-restraints excluded: chain L residue 497 VAL Chi-restraints excluded: chain L residue 586 SER Chi-restraints excluded: chain M residue 14 VAL Chi-restraints excluded: chain M residue 84 LEU Chi-restraints excluded: chain M residue 205 ARG Chi-restraints excluded: chain M residue 209 LEU Chi-restraints excluded: chain M residue 225 LEU Chi-restraints excluded: chain M residue 437 GLN Chi-restraints excluded: chain M residue 492 ASN Chi-restraints excluded: chain M residue 497 VAL Chi-restraints excluded: chain M residue 558 SER Chi-restraints excluded: chain N residue 22 LYS Chi-restraints excluded: chain N residue 383 LEU Chi-restraints excluded: chain N residue 426 VAL Chi-restraints excluded: chain N residue 431 VAL Chi-restraints excluded: chain N residue 461 LEU Chi-restraints excluded: chain N residue 492 ASN Chi-restraints excluded: chain N residue 497 VAL Chi-restraints excluded: chain N residue 519 VAL Chi-restraints excluded: chain N residue 614 ARG Chi-restraints excluded: chain O residue 125 LYS Chi-restraints excluded: chain O residue 150 LEU Chi-restraints excluded: chain O residue 152 SER Chi-restraints excluded: chain O residue 425 LYS Chi-restraints excluded: chain O residue 469 LYS Chi-restraints excluded: chain O residue 492 ASN Chi-restraints excluded: chain O residue 497 VAL Chi-restraints excluded: chain O residue 558 SER Chi-restraints excluded: chain P residue 14 VAL Chi-restraints excluded: chain P residue 82 GLU Chi-restraints excluded: chain P residue 152 SER Chi-restraints excluded: chain P residue 205 ARG Chi-restraints excluded: chain P residue 431 VAL Chi-restraints excluded: chain P residue 474 MET Chi-restraints excluded: chain P residue 492 ASN Chi-restraints excluded: chain P residue 497 VAL Chi-restraints excluded: chain P residue 628 ILE Chi-restraints excluded: chain AA residue 22 LYS Chi-restraints excluded: chain AA residue 84 LEU Chi-restraints excluded: chain AA residue 125 LYS Chi-restraints excluded: chain AA residue 133 VAL Chi-restraints excluded: chain AA residue 165 LEU Chi-restraints excluded: chain AA residue 250 LEU Chi-restraints excluded: chain AA residue 406 SER Chi-restraints excluded: chain AA residue 426 VAL Chi-restraints excluded: chain AA residue 431 VAL Chi-restraints excluded: chain AA residue 433 GLU Chi-restraints excluded: chain AA residue 467 SER Chi-restraints excluded: chain AA residue 492 ASN Chi-restraints excluded: chain AA residue 497 VAL Chi-restraints excluded: chain AA residue 590 THR Chi-restraints excluded: chain BB residue 115 GLU Chi-restraints excluded: chain BB residue 125 LYS Chi-restraints excluded: chain BB residue 152 SER Chi-restraints excluded: chain BB residue 205 ARG Chi-restraints excluded: chain BB residue 225 LEU Chi-restraints excluded: chain BB residue 250 LEU Chi-restraints excluded: chain BB residue 384 GLU Chi-restraints excluded: chain BB residue 406 SER Chi-restraints excluded: chain BB residue 492 ASN Chi-restraints excluded: chain BB residue 497 VAL Chi-restraints excluded: chain BB residue 552 SER Chi-restraints excluded: chain BB residue 558 SER Chi-restraints excluded: chain BB residue 586 SER Chi-restraints excluded: chain BB residue 590 THR Chi-restraints excluded: chain BB residue 597 ASN Chi-restraints excluded: chain CC residue 14 VAL Chi-restraints excluded: chain CC residue 82 GLU Chi-restraints excluded: chain CC residue 84 LEU Chi-restraints excluded: chain CC residue 152 SER Chi-restraints excluded: chain CC residue 165 LEU Chi-restraints excluded: chain CC residue 205 ARG Chi-restraints excluded: chain CC residue 209 LEU Chi-restraints excluded: chain CC residue 225 LEU Chi-restraints excluded: chain CC residue 406 SER Chi-restraints excluded: chain CC residue 431 VAL Chi-restraints excluded: chain CC residue 467 SER Chi-restraints excluded: chain CC residue 497 VAL Chi-restraints excluded: chain CC residue 617 GLU Chi-restraints excluded: chain DD residue 14 VAL Chi-restraints excluded: chain DD residue 84 LEU Chi-restraints excluded: chain DD residue 106 SER Chi-restraints excluded: chain DD residue 209 LEU Chi-restraints excluded: chain DD residue 225 LEU Chi-restraints excluded: chain DD residue 250 LEU Chi-restraints excluded: chain DD residue 312 LYS Chi-restraints excluded: chain DD residue 425 LYS Chi-restraints excluded: chain DD residue 431 VAL Chi-restraints excluded: chain DD residue 433 GLU Chi-restraints excluded: chain DD residue 492 ASN Chi-restraints excluded: chain DD residue 497 VAL Chi-restraints excluded: chain DD residue 586 SER Chi-restraints excluded: chain DD residue 590 THR Chi-restraints excluded: chain DD residue 617 GLU Chi-restraints excluded: chain EE residue 14 VAL Chi-restraints excluded: chain EE residue 84 LEU Chi-restraints excluded: chain EE residue 106 SER Chi-restraints excluded: chain EE residue 125 LYS Chi-restraints excluded: chain EE residue 156 LYS Chi-restraints excluded: chain EE residue 165 LEU Chi-restraints excluded: chain EE residue 383 LEU Chi-restraints excluded: chain EE residue 426 VAL Chi-restraints excluded: chain EE residue 461 LEU Chi-restraints excluded: chain EE residue 492 ASN Chi-restraints excluded: chain EE residue 497 VAL Chi-restraints excluded: chain EE residue 628 ILE Chi-restraints excluded: chain FF residue 57 GLU Chi-restraints excluded: chain FF residue 125 LYS Chi-restraints excluded: chain FF residue 148 LEU Chi-restraints excluded: chain FF residue 150 LEU Chi-restraints excluded: chain FF residue 205 ARG Chi-restraints excluded: chain FF residue 209 LEU Chi-restraints excluded: chain FF residue 250 LEU Chi-restraints excluded: chain FF residue 384 GLU Chi-restraints excluded: chain FF residue 492 ASN Chi-restraints excluded: chain FF residue 497 VAL Chi-restraints excluded: chain FF residue 558 SER Chi-restraints excluded: chain FF residue 617 GLU Chi-restraints excluded: chain GG residue 14 VAL Chi-restraints excluded: chain GG residue 84 LEU Chi-restraints excluded: chain GG residue 106 SER Chi-restraints excluded: chain GG residue 152 SER Chi-restraints excluded: chain GG residue 406 SER Chi-restraints excluded: chain GG residue 431 VAL Chi-restraints excluded: chain GG residue 467 SER Chi-restraints excluded: chain GG residue 474 MET Chi-restraints excluded: chain GG residue 492 ASN Chi-restraints excluded: chain GG residue 497 VAL Chi-restraints excluded: chain GG residue 628 ILE Chi-restraints excluded: chain HH residue 14 VAL Chi-restraints excluded: chain HH residue 72 GLN Chi-restraints excluded: chain HH residue 82 GLU Chi-restraints excluded: chain HH residue 84 LEU Chi-restraints excluded: chain HH residue 225 LEU Chi-restraints excluded: chain HH residue 425 LYS Chi-restraints excluded: chain HH residue 430 THR Chi-restraints excluded: chain HH residue 437 GLN Chi-restraints excluded: chain HH residue 492 ASN Chi-restraints excluded: chain HH residue 497 VAL Chi-restraints excluded: chain HH residue 552 SER Chi-restraints excluded: chain HH residue 558 SER Chi-restraints excluded: chain HH residue 617 GLU Chi-restraints excluded: chain II residue 22 LYS Chi-restraints excluded: chain II residue 84 LEU Chi-restraints excluded: chain II residue 125 LYS Chi-restraints excluded: chain II residue 165 LEU Chi-restraints excluded: chain II residue 209 LEU Chi-restraints excluded: chain II residue 250 LEU Chi-restraints excluded: chain II residue 383 LEU Chi-restraints excluded: chain II residue 426 VAL Chi-restraints excluded: chain II residue 461 LEU Chi-restraints excluded: chain II residue 492 ASN Chi-restraints excluded: chain II residue 497 VAL Chi-restraints excluded: chain II residue 552 SER Chi-restraints excluded: chain II residue 561 VAL Chi-restraints excluded: chain II residue 586 SER Chi-restraints excluded: chain II residue 590 THR Chi-restraints excluded: chain II residue 617 GLU Chi-restraints excluded: chain JJ residue 125 LYS Chi-restraints excluded: chain JJ residue 148 LEU Chi-restraints excluded: chain JJ residue 150 LEU Chi-restraints excluded: chain JJ residue 152 SER Chi-restraints excluded: chain JJ residue 209 LEU Chi-restraints excluded: chain JJ residue 225 LEU Chi-restraints excluded: chain JJ residue 250 LEU Chi-restraints excluded: chain JJ residue 312 LYS Chi-restraints excluded: chain JJ residue 383 LEU Chi-restraints excluded: chain JJ residue 461 LEU Chi-restraints excluded: chain JJ residue 492 ASN Chi-restraints excluded: chain JJ residue 497 VAL Chi-restraints excluded: chain JJ residue 552 SER Chi-restraints excluded: chain JJ residue 558 SER Chi-restraints excluded: chain JJ residue 586 SER Chi-restraints excluded: chain KK residue 106 SER Chi-restraints excluded: chain KK residue 209 LEU Chi-restraints excluded: chain KK residue 225 LEU Chi-restraints excluded: chain KK residue 406 SER Chi-restraints excluded: chain KK residue 433 GLU Chi-restraints excluded: chain KK residue 461 LEU Chi-restraints excluded: chain KK residue 467 SER Chi-restraints excluded: chain KK residue 492 ASN Chi-restraints excluded: chain KK residue 497 VAL Chi-restraints excluded: chain KK residue 552 SER Chi-restraints excluded: chain KK residue 621 LEU Chi-restraints excluded: chain LL residue 14 VAL Chi-restraints excluded: chain LL residue 106 SER Chi-restraints excluded: chain LL residue 225 LEU Chi-restraints excluded: chain LL residue 250 LEU Chi-restraints excluded: chain LL residue 312 LYS Chi-restraints excluded: chain LL residue 383 LEU Chi-restraints excluded: chain LL residue 406 SER Chi-restraints excluded: chain LL residue 425 LYS Chi-restraints excluded: chain LL residue 430 THR Chi-restraints excluded: chain LL residue 437 GLN Chi-restraints excluded: chain LL residue 471 ILE Chi-restraints excluded: chain LL residue 492 ASN Chi-restraints excluded: chain LL residue 497 VAL Chi-restraints excluded: chain LL residue 552 SER Chi-restraints excluded: chain MM residue 22 LYS Chi-restraints excluded: chain MM residue 84 LEU Chi-restraints excluded: chain MM residue 105 PHE Chi-restraints excluded: chain MM residue 125 LYS Chi-restraints excluded: chain MM residue 165 LEU Chi-restraints excluded: chain MM residue 250 LEU Chi-restraints excluded: chain MM residue 316 THR Chi-restraints excluded: chain MM residue 383 LEU Chi-restraints excluded: chain MM residue 426 VAL Chi-restraints excluded: chain MM residue 461 LEU Chi-restraints excluded: chain MM residue 471 ILE Chi-restraints excluded: chain MM residue 497 VAL Chi-restraints excluded: chain MM residue 552 SER Chi-restraints excluded: chain MM residue 586 SER Chi-restraints excluded: chain MM residue 614 ARG Chi-restraints excluded: chain NN residue 125 LYS Chi-restraints excluded: chain NN residue 152 SER Chi-restraints excluded: chain NN residue 165 LEU Chi-restraints excluded: chain NN residue 205 ARG Chi-restraints excluded: chain NN residue 209 LEU Chi-restraints excluded: chain NN residue 216 ARG Chi-restraints excluded: chain NN residue 225 LEU Chi-restraints excluded: chain NN residue 250 LEU Chi-restraints excluded: chain NN residue 300 ASN Chi-restraints excluded: chain NN residue 384 GLU Chi-restraints excluded: chain NN residue 461 LEU Chi-restraints excluded: chain NN residue 492 ASN Chi-restraints excluded: chain NN residue 497 VAL Chi-restraints excluded: chain NN residue 509 VAL Chi-restraints excluded: chain NN residue 552 SER Chi-restraints excluded: chain NN residue 558 SER Chi-restraints excluded: chain OO residue 14 VAL Chi-restraints excluded: chain OO residue 84 LEU Chi-restraints excluded: chain OO residue 152 SER Chi-restraints excluded: chain OO residue 205 ARG Chi-restraints excluded: chain OO residue 209 LEU Chi-restraints excluded: chain OO residue 467 SER Chi-restraints excluded: chain OO residue 474 MET Chi-restraints excluded: chain OO residue 478 GLN Chi-restraints excluded: chain OO residue 492 ASN Chi-restraints excluded: chain OO residue 497 VAL Chi-restraints excluded: chain PP residue 14 VAL Chi-restraints excluded: chain PP residue 82 GLU Chi-restraints excluded: chain PP residue 125 LYS Chi-restraints excluded: chain PP residue 205 ARG Chi-restraints excluded: chain PP residue 209 LEU Chi-restraints excluded: chain PP residue 312 LYS Chi-restraints excluded: chain PP residue 425 LYS Chi-restraints excluded: chain PP residue 430 THR Chi-restraints excluded: chain PP residue 437 GLN Chi-restraints excluded: chain PP residue 460 LEU Chi-restraints excluded: chain PP residue 492 ASN Chi-restraints excluded: chain PP residue 497 VAL Chi-restraints excluded: chain PP residue 558 SER Chi-restraints excluded: chain PP residue 617 GLU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1952 random chunks: chunk 1820 optimal weight: 6.9990 chunk 212 optimal weight: 5.9990 chunk 1076 optimal weight: 5.9990 chunk 1379 optimal weight: 0.0470 chunk 1068 optimal weight: 5.9990 chunk 1589 optimal weight: 4.9990 chunk 1054 optimal weight: 1.9990 chunk 1881 optimal weight: 10.0000 chunk 1177 optimal weight: 9.9990 chunk 1147 optimal weight: 4.9990 chunk 868 optimal weight: 0.7980 overall best weight: 2.5684 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 36 ASN ** A 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 476 ASN B 137 ASN B 476 ASN B 597 ASN C 39 ASN C 99 ASN D 137 ASN D 238 ASN D 476 ASN E 36 ASN ** E 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 476 ASN ** F 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 137 ASN F 476 ASN G 36 ASN G 39 ASN G 99 ASN H 36 ASN H 123 GLN H 137 ASN H 476 ASN I 36 ASN I 476 ASN ** J 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 137 ASN J 476 ASN J 597 ASN ** K 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 36 ASN L 137 ASN L 238 ASN L 476 ASN M 36 ASN ** M 591 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 137 ASN N 597 ASN O 238 ASN O 344 GLN P 36 ASN P 137 ASN P 238 ASN P 476 ASN P 478 GLN ** P 547 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 137 ASN AA 476 ASN AA 597 ASN BB 39 ASN BB 99 ASN BB 476 ASN CC 36 ASN CC 476 ASN DD 36 ASN EE 137 ASN EE 597 ASN FF 39 ASN FF 99 ASN FF 476 ASN GG 72 GLN HH 36 ASN HH 72 GLN HH 344 GLN ** HH 591 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** II 137 ASN II 238 ASN II 597 ASN KK 137 ASN KK 476 ASN LL 36 ASN MM 137 ASN ** MM 591 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** MM 597 ASN NN 39 ASN NN 99 ASN ** NN 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** OO 36 ASN OO 145 ASN OO 238 ASN ** OO 547 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** PP 344 GLN Total number of N/Q/H flips: 72 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8166 moved from start: 0.3369 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.056 157180 Z= 0.279 Angle : 0.632 11.305 213432 Z= 0.315 Chirality : 0.047 0.204 24160 Planarity : 0.005 0.043 27772 Dihedral : 6.162 57.087 22976 Min Nonbonded Distance : 2.038 Molprobity Statistics. All-atom Clashscore : 6.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.19 % Favored : 93.81 % Rotamer: Outliers : 4.46 % Allowed : 16.23 % Favored : 79.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.03 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.72 (0.06), residues: 19488 helix: 0.84 (0.09), residues: 4060 sheet: -0.08 (0.07), residues: 5580 loop : -1.29 (0.06), residues: 9848 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRPNN 447 HIS 0.007 0.001 HISCC 419 PHE 0.031 0.002 PHEOO 462 TYR 0.012 0.001 TYR H 249 ARG 0.008 0.001 ARGPP 581 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 38976 Ramachandran restraints generated. 19488 Oldfield, 0 Emsley, 19488 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 38976 Ramachandran restraints generated. 19488 Oldfield, 0 Emsley, 19488 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2836 residues out of total 17312 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 762 poor density : 2074 time to evaluate : 13.515 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 125 LYS cc_start: 0.8377 (OUTLIER) cc_final: 0.8154 (pttm) REVERT: A 384 GLU cc_start: 0.8002 (OUTLIER) cc_final: 0.7720 (tt0) REVERT: A 417 GLU cc_start: 0.6890 (tm-30) cc_final: 0.6563 (pp20) REVERT: A 597 ASN cc_start: 0.8220 (t0) cc_final: 0.7779 (t0) REVERT: A 612 GLN cc_start: 0.8438 (OUTLIER) cc_final: 0.7756 (mp10) REVERT: A 617 GLU cc_start: 0.7393 (OUTLIER) cc_final: 0.6998 (mm-30) REVERT: B 383 LEU cc_start: 0.8704 (OUTLIER) cc_final: 0.8424 (tt) REVERT: B 562 LYS cc_start: 0.7887 (ttmt) cc_final: 0.7246 (tppt) REVERT: B 614 ARG cc_start: 0.8508 (OUTLIER) cc_final: 0.7831 (ttp80) REVERT: B 617 GLU cc_start: 0.7214 (OUTLIER) cc_final: 0.6788 (mm-30) REVERT: C 164 ARG cc_start: 0.8136 (mmt180) cc_final: 0.7908 (mmt-90) REVERT: C 205 ARG cc_start: 0.8511 (OUTLIER) cc_final: 0.8128 (mtp85) REVERT: C 407 GLN cc_start: 0.6887 (OUTLIER) cc_final: 0.6442 (mt0) REVERT: C 440 LYS cc_start: 0.7885 (mttt) cc_final: 0.7624 (mttp) REVERT: C 461 LEU cc_start: 0.8351 (OUTLIER) cc_final: 0.8003 (pt) REVERT: D 205 ARG cc_start: 0.8470 (OUTLIER) cc_final: 0.8126 (mtp85) REVERT: D 421 LYS cc_start: 0.8241 (ttpp) cc_final: 0.7978 (ttpt) REVERT: D 433 GLU cc_start: 0.7616 (OUTLIER) cc_final: 0.7360 (tt0) REVERT: D 585 MET cc_start: 0.8217 (mtm) cc_final: 0.7904 (mtt) REVERT: D 612 GLN cc_start: 0.8405 (OUTLIER) cc_final: 0.7517 (mp10) REVERT: E 421 LYS cc_start: 0.8341 (ttpp) cc_final: 0.7832 (ttpt) REVERT: E 433 GLU cc_start: 0.7675 (OUTLIER) cc_final: 0.7389 (tt0) REVERT: E 440 LYS cc_start: 0.7848 (mttt) cc_final: 0.7589 (mttp) REVERT: E 597 ASN cc_start: 0.8150 (t0) cc_final: 0.7748 (t0) REVERT: F 323 ARG cc_start: 0.7982 (OUTLIER) cc_final: 0.7563 (ttp-110) REVERT: F 383 LEU cc_start: 0.8766 (OUTLIER) cc_final: 0.8420 (tt) REVERT: F 461 LEU cc_start: 0.8478 (pt) cc_final: 0.8217 (pp) REVERT: F 556 GLN cc_start: 0.8732 (OUTLIER) cc_final: 0.8295 (tp40) REVERT: F 562 LYS cc_start: 0.7978 (ttmt) cc_final: 0.7360 (tppt) REVERT: F 585 MET cc_start: 0.8130 (mtm) cc_final: 0.7679 (mtt) REVERT: F 597 ASN cc_start: 0.8085 (t0) cc_final: 0.7768 (t0) REVERT: G 148 LEU cc_start: 0.7853 (OUTLIER) cc_final: 0.7468 (tt) REVERT: G 164 ARG cc_start: 0.8131 (mmt180) cc_final: 0.7893 (mmt-90) REVERT: G 205 ARG cc_start: 0.8514 (OUTLIER) cc_final: 0.8138 (mtp85) REVERT: G 209 LEU cc_start: 0.8835 (OUTLIER) cc_final: 0.8596 (tp) REVERT: G 383 LEU cc_start: 0.8449 (OUTLIER) cc_final: 0.8225 (tt) REVERT: G 384 GLU cc_start: 0.7854 (OUTLIER) cc_final: 0.7540 (tp30) REVERT: G 421 LYS cc_start: 0.8247 (ttpp) cc_final: 0.7752 (pttt) REVERT: G 440 LYS cc_start: 0.7814 (mttt) cc_final: 0.7570 (mttp) REVERT: G 461 LEU cc_start: 0.8467 (OUTLIER) cc_final: 0.8201 (pt) REVERT: G 597 ASN cc_start: 0.7840 (t0) cc_final: 0.7633 (t0) REVERT: G 617 GLU cc_start: 0.7069 (OUTLIER) cc_final: 0.6804 (mm-30) REVERT: H 421 LYS cc_start: 0.8317 (ttpp) cc_final: 0.7956 (ttpt) REVERT: H 585 MET cc_start: 0.8318 (mtm) cc_final: 0.8008 (mtt) REVERT: H 597 ASN cc_start: 0.8161 (OUTLIER) cc_final: 0.7662 (t0) REVERT: I 383 LEU cc_start: 0.8680 (OUTLIER) cc_final: 0.8444 (tt) REVERT: I 421 LYS cc_start: 0.8317 (ttpp) cc_final: 0.7925 (ttpt) REVERT: I 440 LYS cc_start: 0.7823 (mttt) cc_final: 0.7554 (mttp) REVERT: I 617 GLU cc_start: 0.7351 (OUTLIER) cc_final: 0.6954 (mm-30) REVERT: J 383 LEU cc_start: 0.8599 (OUTLIER) cc_final: 0.8333 (tt) REVERT: J 461 LEU cc_start: 0.8557 (OUTLIER) cc_final: 0.8224 (pp) REVERT: J 556 GLN cc_start: 0.8591 (OUTLIER) cc_final: 0.7954 (tt0) REVERT: K 115 GLU cc_start: 0.7965 (tt0) cc_final: 0.7568 (tt0) REVERT: K 164 ARG cc_start: 0.8136 (mmt180) cc_final: 0.7914 (mmt-90) REVERT: K 205 ARG cc_start: 0.8522 (OUTLIER) cc_final: 0.8129 (mtp85) REVERT: K 384 GLU cc_start: 0.7713 (OUTLIER) cc_final: 0.7405 (tp30) REVERT: K 407 GLN cc_start: 0.6959 (OUTLIER) cc_final: 0.6513 (mt0) REVERT: K 421 LYS cc_start: 0.8127 (ttpp) cc_final: 0.7447 (pttt) REVERT: K 461 LEU cc_start: 0.8567 (OUTLIER) cc_final: 0.8192 (pt) REVERT: K 556 GLN cc_start: 0.8139 (tt0) cc_final: 0.7821 (tp40) REVERT: L 205 ARG cc_start: 0.8424 (OUTLIER) cc_final: 0.8051 (mtp85) REVERT: L 384 GLU cc_start: 0.7670 (OUTLIER) cc_final: 0.7441 (tp30) REVERT: L 461 LEU cc_start: 0.8334 (OUTLIER) cc_final: 0.7830 (pp) REVERT: L 474 MET cc_start: 0.8323 (OUTLIER) cc_final: 0.7843 (mtp) REVERT: L 585 MET cc_start: 0.8307 (mtm) cc_final: 0.8021 (mtt) REVERT: L 597 ASN cc_start: 0.8093 (OUTLIER) cc_final: 0.7850 (t0) REVERT: M 617 GLU cc_start: 0.7397 (OUTLIER) cc_final: 0.7009 (mm-30) REVERT: N 383 LEU cc_start: 0.8632 (OUTLIER) cc_final: 0.8337 (tt) REVERT: N 461 LEU cc_start: 0.8630 (OUTLIER) cc_final: 0.8319 (pp) REVERT: N 545 SER cc_start: 0.8033 (m) cc_final: 0.7743 (p) REVERT: N 561 VAL cc_start: 0.8987 (p) cc_final: 0.8749 (p) REVERT: N 614 ARG cc_start: 0.8540 (OUTLIER) cc_final: 0.7746 (ttp80) REVERT: O 383 LEU cc_start: 0.8828 (tp) cc_final: 0.8499 (tt) REVERT: O 384 GLU cc_start: 0.8027 (OUTLIER) cc_final: 0.7619 (tp30) REVERT: O 469 LYS cc_start: 0.8416 (OUTLIER) cc_final: 0.8137 (ptpt) REVERT: O 597 ASN cc_start: 0.8160 (t0) cc_final: 0.7641 (t0) REVERT: P 205 ARG cc_start: 0.8551 (OUTLIER) cc_final: 0.7965 (mtp85) REVERT: P 471 ILE cc_start: 0.8710 (mt) cc_final: 0.8303 (pt) REVERT: P 474 MET cc_start: 0.8371 (OUTLIER) cc_final: 0.7888 (mtp) REVERT: AA 323 ARG cc_start: 0.8013 (OUTLIER) cc_final: 0.7703 (ttp-110) REVERT: AA 383 LEU cc_start: 0.8711 (OUTLIER) cc_final: 0.8401 (tt) REVERT: AA 433 GLU cc_start: 0.7575 (OUTLIER) cc_final: 0.7265 (tt0) REVERT: AA 585 MET cc_start: 0.8151 (mtm) cc_final: 0.7781 (mtt) REVERT: BB 164 ARG cc_start: 0.8137 (mmt180) cc_final: 0.7893 (mmt-90) REVERT: BB 205 ARG cc_start: 0.8519 (OUTLIER) cc_final: 0.8111 (mtp85) REVERT: BB 250 LEU cc_start: 0.8626 (OUTLIER) cc_final: 0.8273 (mm) REVERT: BB 384 GLU cc_start: 0.7777 (OUTLIER) cc_final: 0.7468 (tp30) REVERT: BB 404 LEU cc_start: 0.8442 (OUTLIER) cc_final: 0.8081 (tt) REVERT: BB 440 LYS cc_start: 0.7860 (mttt) cc_final: 0.7623 (mttp) REVERT: CC 205 ARG cc_start: 0.8463 (OUTLIER) cc_final: 0.8075 (mtp85) REVERT: CC 209 LEU cc_start: 0.8943 (OUTLIER) cc_final: 0.8581 (tp) REVERT: CC 384 GLU cc_start: 0.7875 (OUTLIER) cc_final: 0.7555 (tp30) REVERT: CC 421 LYS cc_start: 0.8287 (ttpp) cc_final: 0.8033 (ttpt) REVERT: CC 433 GLU cc_start: 0.7625 (OUTLIER) cc_final: 0.7383 (tt0) REVERT: CC 474 MET cc_start: 0.8217 (OUTLIER) cc_final: 0.7757 (mtp) REVERT: CC 585 MET cc_start: 0.8300 (mtm) cc_final: 0.7971 (mtt) REVERT: CC 617 GLU cc_start: 0.7306 (OUTLIER) cc_final: 0.7039 (mm-30) REVERT: DD 312 LYS cc_start: 0.8666 (OUTLIER) cc_final: 0.8330 (mtmt) REVERT: DD 356 MET cc_start: 0.5549 (mmp) cc_final: 0.4694 (ppp) REVERT: DD 425 LYS cc_start: 0.8755 (OUTLIER) cc_final: 0.8489 (mtpt) REVERT: DD 433 GLU cc_start: 0.7666 (OUTLIER) cc_final: 0.7428 (tt0) REVERT: DD 597 ASN cc_start: 0.8276 (t0) cc_final: 0.7856 (t0) REVERT: DD 617 GLU cc_start: 0.7395 (OUTLIER) cc_final: 0.6999 (mm-30) REVERT: EE 247 LYS cc_start: 0.8299 (tttm) cc_final: 0.8002 (mmpt) REVERT: EE 383 LEU cc_start: 0.8736 (OUTLIER) cc_final: 0.8417 (tt) REVERT: EE 421 LYS cc_start: 0.8168 (ttpt) cc_final: 0.7806 (pttt) REVERT: EE 585 MET cc_start: 0.8227 (mtm) cc_final: 0.7851 (mtt) REVERT: EE 617 GLU cc_start: 0.7162 (OUTLIER) cc_final: 0.6770 (mm-30) REVERT: FF 164 ARG cc_start: 0.8081 (mmt180) cc_final: 0.7847 (mmt-90) REVERT: FF 205 ARG cc_start: 0.8518 (OUTLIER) cc_final: 0.8124 (mtp85) REVERT: FF 209 LEU cc_start: 0.9029 (OUTLIER) cc_final: 0.8641 (tp) REVERT: FF 250 LEU cc_start: 0.8655 (OUTLIER) cc_final: 0.8317 (mm) REVERT: FF 383 LEU cc_start: 0.8802 (tp) cc_final: 0.8380 (tt) REVERT: FF 384 GLU cc_start: 0.8025 (OUTLIER) cc_final: 0.7667 (tp30) REVERT: FF 421 LYS cc_start: 0.7968 (ttmt) cc_final: 0.7574 (mttt) REVERT: FF 433 GLU cc_start: 0.7532 (OUTLIER) cc_final: 0.7160 (tt0) REVERT: FF 585 MET cc_start: 0.7052 (mtt) cc_final: 0.6581 (mtm) REVERT: GG 77 LEU cc_start: 0.8875 (OUTLIER) cc_final: 0.8553 (tp) REVERT: GG 205 ARG cc_start: 0.8447 (OUTLIER) cc_final: 0.8133 (mtp85) REVERT: GG 433 GLU cc_start: 0.7623 (OUTLIER) cc_final: 0.7404 (tt0) REVERT: GG 471 ILE cc_start: 0.8708 (mt) cc_final: 0.8291 (pp) REVERT: GG 474 MET cc_start: 0.8309 (OUTLIER) cc_final: 0.7842 (mtp) REVERT: HH 82 GLU cc_start: 0.7290 (OUTLIER) cc_final: 0.6998 (pt0) REVERT: HH 107 LYS cc_start: 0.7938 (mmmm) cc_final: 0.7463 (mtmm) REVERT: HH 558 SER cc_start: 0.9103 (OUTLIER) cc_final: 0.8876 (m) REVERT: HH 617 GLU cc_start: 0.7365 (OUTLIER) cc_final: 0.6989 (mm-30) REVERT: II 383 LEU cc_start: 0.8651 (OUTLIER) cc_final: 0.8338 (tt) REVERT: II 421 LYS cc_start: 0.8184 (ttpt) cc_final: 0.7692 (pttt) REVERT: II 461 LEU cc_start: 0.8544 (OUTLIER) cc_final: 0.8253 (pp) REVERT: II 617 GLU cc_start: 0.7261 (OUTLIER) cc_final: 0.6813 (mm-30) REVERT: JJ 145 ASN cc_start: 0.8388 (m110) cc_final: 0.8181 (m-40) REVERT: JJ 209 LEU cc_start: 0.8913 (OUTLIER) cc_final: 0.8682 (tp) REVERT: JJ 250 LEU cc_start: 0.8768 (OUTLIER) cc_final: 0.8525 (mm) REVERT: JJ 356 MET cc_start: 0.5858 (mmp) cc_final: 0.5002 (ppp) REVERT: JJ 384 GLU cc_start: 0.7949 (OUTLIER) cc_final: 0.7563 (tp30) REVERT: JJ 421 LYS cc_start: 0.8099 (ttpp) cc_final: 0.7640 (pttt) REVERT: JJ 425 LYS cc_start: 0.8493 (OUTLIER) cc_final: 0.8151 (mtpt) REVERT: JJ 433 GLU cc_start: 0.7591 (OUTLIER) cc_final: 0.7158 (tp30) REVERT: JJ 461 LEU cc_start: 0.8524 (OUTLIER) cc_final: 0.8239 (pt) REVERT: JJ 562 LYS cc_start: 0.8058 (ttmt) cc_final: 0.7279 (tppt) REVERT: KK 164 ARG cc_start: 0.8209 (mmt180) cc_final: 0.7953 (mmt-90) REVERT: KK 209 LEU cc_start: 0.8975 (OUTLIER) cc_final: 0.8698 (tp) REVERT: KK 433 GLU cc_start: 0.7676 (OUTLIER) cc_final: 0.7309 (tt0) REVERT: KK 461 LEU cc_start: 0.8469 (OUTLIER) cc_final: 0.8267 (pp) REVERT: KK 471 ILE cc_start: 0.8633 (mt) cc_final: 0.8199 (pp) REVERT: KK 597 ASN cc_start: 0.8115 (m-40) cc_final: 0.7837 (t0) REVERT: KK 617 GLU cc_start: 0.7336 (OUTLIER) cc_final: 0.7050 (mm-30) REVERT: LL 383 LEU cc_start: 0.8675 (OUTLIER) cc_final: 0.8392 (tt) REVERT: LL 417 GLU cc_start: 0.7072 (pp20) cc_final: 0.6819 (pp20) REVERT: LL 471 ILE cc_start: 0.8618 (OUTLIER) cc_final: 0.8174 (pt) REVERT: MM 356 MET cc_start: 0.6660 (mmm) cc_final: 0.5205 (ppp) REVERT: MM 383 LEU cc_start: 0.8691 (OUTLIER) cc_final: 0.8416 (tt) REVERT: MM 417 GLU cc_start: 0.7009 (pp20) cc_final: 0.6650 (pp20) REVERT: MM 421 LYS cc_start: 0.8020 (ttpt) cc_final: 0.7597 (pttt) REVERT: MM 471 ILE cc_start: 0.8626 (OUTLIER) cc_final: 0.8209 (pt) REVERT: MM 545 SER cc_start: 0.7847 (m) cc_final: 0.7552 (p) REVERT: MM 614 ARG cc_start: 0.8562 (OUTLIER) cc_final: 0.7798 (ttp80) REVERT: NN 72 GLN cc_start: 0.6902 (pt0) cc_final: 0.6659 (pm20) REVERT: NN 205 ARG cc_start: 0.8494 (OUTLIER) cc_final: 0.8060 (mtp85) REVERT: NN 209 LEU cc_start: 0.8942 (OUTLIER) cc_final: 0.8673 (tp) REVERT: NN 250 LEU cc_start: 0.8661 (OUTLIER) cc_final: 0.8427 (mm) REVERT: NN 384 GLU cc_start: 0.7771 (OUTLIER) cc_final: 0.7417 (tp30) REVERT: NN 421 LYS cc_start: 0.8292 (ttpp) cc_final: 0.7880 (ttmm) REVERT: NN 440 LYS cc_start: 0.7944 (mttt) cc_final: 0.7708 (mttp) REVERT: NN 461 LEU cc_start: 0.8418 (OUTLIER) cc_final: 0.8080 (pt) REVERT: NN 585 MET cc_start: 0.8078 (mtm) cc_final: 0.7650 (mtt) REVERT: OO 205 ARG cc_start: 0.8545 (OUTLIER) cc_final: 0.8010 (mtp85) REVERT: OO 209 LEU cc_start: 0.8881 (OUTLIER) cc_final: 0.8523 (tp) REVERT: OO 471 ILE cc_start: 0.8732 (mt) cc_final: 0.8336 (pt) REVERT: OO 474 MET cc_start: 0.8358 (OUTLIER) cc_final: 0.7871 (mtp) REVERT: OO 478 GLN cc_start: 0.8301 (OUTLIER) cc_final: 0.7666 (mt0) REVERT: PP 421 LYS cc_start: 0.8268 (ttpp) cc_final: 0.7913 (ttpt) REVERT: PP 558 SER cc_start: 0.9113 (OUTLIER) cc_final: 0.8885 (m) REVERT: PP 585 MET cc_start: 0.7083 (mtt) cc_final: 0.6687 (mtm) REVERT: PP 617 GLU cc_start: 0.7509 (OUTLIER) cc_final: 0.7121 (mm-30) outliers start: 762 outliers final: 393 residues processed: 2560 average time/residue: 1.9436 time to fit residues: 7422.6726 Evaluate side-chains 2519 residues out of total 17312 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 500 poor density : 2019 time to evaluate : 13.173 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 14 VAL Chi-restraints excluded: chain A residue 84 LEU Chi-restraints excluded: chain A residue 106 SER Chi-restraints excluded: chain A residue 125 LYS Chi-restraints excluded: chain A residue 133 VAL Chi-restraints excluded: chain A residue 205 ARG Chi-restraints excluded: chain A residue 225 LEU Chi-restraints excluded: chain A residue 384 GLU Chi-restraints excluded: chain A residue 406 SER Chi-restraints excluded: chain A residue 425 LYS Chi-restraints excluded: chain A residue 492 ASN Chi-restraints excluded: chain A residue 497 VAL Chi-restraints excluded: chain A residue 540 CYS Chi-restraints excluded: chain A residue 612 GLN Chi-restraints excluded: chain A residue 615 LEU Chi-restraints excluded: chain A residue 617 GLU Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 133 VAL Chi-restraints excluded: chain B residue 316 THR Chi-restraints excluded: chain B residue 383 LEU Chi-restraints excluded: chain B residue 404 LEU Chi-restraints excluded: chain B residue 406 SER Chi-restraints excluded: chain B residue 426 VAL Chi-restraints excluded: chain B residue 431 VAL Chi-restraints excluded: chain B residue 492 ASN Chi-restraints excluded: chain B residue 497 VAL Chi-restraints excluded: chain B residue 519 VAL Chi-restraints excluded: chain B residue 540 CYS Chi-restraints excluded: chain B residue 586 SER Chi-restraints excluded: chain B residue 590 THR Chi-restraints excluded: chain B residue 597 ASN Chi-restraints excluded: chain B residue 614 ARG Chi-restraints excluded: chain B residue 617 GLU Chi-restraints excluded: chain C residue 57 GLU Chi-restraints excluded: chain C residue 125 LYS Chi-restraints excluded: chain C residue 148 LEU Chi-restraints excluded: chain C residue 152 SER Chi-restraints excluded: chain C residue 205 ARG Chi-restraints excluded: chain C residue 216 ARG Chi-restraints excluded: chain C residue 225 LEU Chi-restraints excluded: chain C residue 316 THR Chi-restraints excluded: chain C residue 404 LEU Chi-restraints excluded: chain C residue 406 SER Chi-restraints excluded: chain C residue 407 GLN Chi-restraints excluded: chain C residue 461 LEU Chi-restraints excluded: chain C residue 492 ASN Chi-restraints excluded: chain C residue 497 VAL Chi-restraints excluded: chain C residue 519 VAL Chi-restraints excluded: chain C residue 540 CYS Chi-restraints excluded: chain C residue 558 SER Chi-restraints excluded: chain C residue 586 SER Chi-restraints excluded: chain C residue 590 THR Chi-restraints excluded: chain C residue 617 GLU Chi-restraints excluded: chain D residue 14 VAL Chi-restraints excluded: chain D residue 84 LEU Chi-restraints excluded: chain D residue 125 LYS Chi-restraints excluded: chain D residue 165 LEU Chi-restraints excluded: chain D residue 205 ARG Chi-restraints excluded: chain D residue 225 LEU Chi-restraints excluded: chain D residue 383 LEU Chi-restraints excluded: chain D residue 404 LEU Chi-restraints excluded: chain D residue 406 SER Chi-restraints excluded: chain D residue 431 VAL Chi-restraints excluded: chain D residue 433 GLU Chi-restraints excluded: chain D residue 497 VAL Chi-restraints excluded: chain D residue 519 VAL Chi-restraints excluded: chain D residue 540 CYS Chi-restraints excluded: chain D residue 586 SER Chi-restraints excluded: chain D residue 612 GLN Chi-restraints excluded: chain E residue 14 VAL Chi-restraints excluded: chain E residue 84 LEU Chi-restraints excluded: chain E residue 106 SER Chi-restraints excluded: chain E residue 205 ARG Chi-restraints excluded: chain E residue 225 LEU Chi-restraints excluded: chain E residue 406 SER Chi-restraints excluded: chain E residue 433 GLU Chi-restraints excluded: chain E residue 492 ASN Chi-restraints excluded: chain E residue 497 VAL Chi-restraints excluded: chain E residue 540 CYS Chi-restraints excluded: chain E residue 590 THR Chi-restraints excluded: chain F residue 14 VAL Chi-restraints excluded: chain F residue 84 LEU Chi-restraints excluded: chain F residue 125 LYS Chi-restraints excluded: chain F residue 165 LEU Chi-restraints excluded: chain F residue 323 ARG Chi-restraints excluded: chain F residue 383 LEU Chi-restraints excluded: chain F residue 404 LEU Chi-restraints excluded: chain F residue 406 SER Chi-restraints excluded: chain F residue 426 VAL Chi-restraints excluded: chain F residue 431 VAL Chi-restraints excluded: chain F residue 492 ASN Chi-restraints excluded: chain F residue 497 VAL Chi-restraints excluded: chain F residue 540 CYS Chi-restraints excluded: chain F residue 556 GLN Chi-restraints excluded: chain F residue 586 SER Chi-restraints excluded: chain F residue 590 THR Chi-restraints excluded: chain G residue 57 GLU Chi-restraints excluded: chain G residue 115 GLU Chi-restraints excluded: chain G residue 125 LYS Chi-restraints excluded: chain G residue 148 LEU Chi-restraints excluded: chain G residue 150 LEU Chi-restraints excluded: chain G residue 205 ARG Chi-restraints excluded: chain G residue 209 LEU Chi-restraints excluded: chain G residue 216 ARG Chi-restraints excluded: chain G residue 225 LEU Chi-restraints excluded: chain G residue 383 LEU Chi-restraints excluded: chain G residue 384 GLU Chi-restraints excluded: chain G residue 406 SER Chi-restraints excluded: chain G residue 461 LEU Chi-restraints excluded: chain G residue 492 ASN Chi-restraints excluded: chain G residue 497 VAL Chi-restraints excluded: chain G residue 540 CYS Chi-restraints excluded: chain G residue 558 SER Chi-restraints excluded: chain G residue 586 SER Chi-restraints excluded: chain G residue 617 GLU Chi-restraints excluded: chain H residue 14 VAL Chi-restraints excluded: chain H residue 84 LEU Chi-restraints excluded: chain H residue 106 SER Chi-restraints excluded: chain H residue 165 LEU Chi-restraints excluded: chain H residue 225 LEU Chi-restraints excluded: chain H residue 406 SER Chi-restraints excluded: chain H residue 431 VAL Chi-restraints excluded: chain H residue 492 ASN Chi-restraints excluded: chain H residue 497 VAL Chi-restraints excluded: chain H residue 540 CYS Chi-restraints excluded: chain H residue 586 SER Chi-restraints excluded: chain H residue 597 ASN Chi-restraints excluded: chain I residue 14 VAL Chi-restraints excluded: chain I residue 84 LEU Chi-restraints excluded: chain I residue 205 ARG Chi-restraints excluded: chain I residue 225 LEU Chi-restraints excluded: chain I residue 383 LEU Chi-restraints excluded: chain I residue 406 SER Chi-restraints excluded: chain I residue 492 ASN Chi-restraints excluded: chain I residue 497 VAL Chi-restraints excluded: chain I residue 540 CYS Chi-restraints excluded: chain I residue 590 THR Chi-restraints excluded: chain I residue 617 GLU Chi-restraints excluded: chain J residue 22 LYS Chi-restraints excluded: chain J residue 57 GLU Chi-restraints excluded: chain J residue 84 LEU Chi-restraints excluded: chain J residue 105 PHE Chi-restraints excluded: chain J residue 133 VAL Chi-restraints excluded: chain J residue 383 LEU Chi-restraints excluded: chain J residue 404 LEU Chi-restraints excluded: chain J residue 406 SER Chi-restraints excluded: chain J residue 425 LYS Chi-restraints excluded: chain J residue 426 VAL Chi-restraints excluded: chain J residue 461 LEU Chi-restraints excluded: chain J residue 467 SER Chi-restraints excluded: chain J residue 492 ASN Chi-restraints excluded: chain J residue 497 VAL Chi-restraints excluded: chain J residue 556 GLN Chi-restraints excluded: chain J residue 586 SER Chi-restraints excluded: chain J residue 590 THR Chi-restraints excluded: chain K residue 125 LYS Chi-restraints excluded: chain K residue 150 LEU Chi-restraints excluded: chain K residue 152 SER Chi-restraints excluded: chain K residue 205 ARG Chi-restraints excluded: chain K residue 225 LEU Chi-restraints excluded: chain K residue 384 GLU Chi-restraints excluded: chain K residue 404 LEU Chi-restraints excluded: chain K residue 406 SER Chi-restraints excluded: chain K residue 407 GLN Chi-restraints excluded: chain K residue 461 LEU Chi-restraints excluded: chain K residue 492 ASN Chi-restraints excluded: chain K residue 497 VAL Chi-restraints excluded: chain K residue 540 CYS Chi-restraints excluded: chain K residue 558 SER Chi-restraints excluded: chain K residue 586 SER Chi-restraints excluded: chain K residue 617 GLU Chi-restraints excluded: chain L residue 14 VAL Chi-restraints excluded: chain L residue 82 GLU Chi-restraints excluded: chain L residue 125 LYS Chi-restraints excluded: chain L residue 165 LEU Chi-restraints excluded: chain L residue 205 ARG Chi-restraints excluded: chain L residue 225 LEU Chi-restraints excluded: chain L residue 384 GLU Chi-restraints excluded: chain L residue 406 SER Chi-restraints excluded: chain L residue 461 LEU Chi-restraints excluded: chain L residue 474 MET Chi-restraints excluded: chain L residue 492 ASN Chi-restraints excluded: chain L residue 497 VAL Chi-restraints excluded: chain L residue 552 SER Chi-restraints excluded: chain L residue 586 SER Chi-restraints excluded: chain L residue 597 ASN Chi-restraints excluded: chain M residue 14 VAL Chi-restraints excluded: chain M residue 84 LEU Chi-restraints excluded: chain M residue 106 SER Chi-restraints excluded: chain M residue 225 LEU Chi-restraints excluded: chain M residue 336 LEU Chi-restraints excluded: chain M residue 437 GLN Chi-restraints excluded: chain M residue 492 ASN Chi-restraints excluded: chain M residue 497 VAL Chi-restraints excluded: chain M residue 540 CYS Chi-restraints excluded: chain M residue 558 SER Chi-restraints excluded: chain M residue 590 THR Chi-restraints excluded: chain M residue 617 GLU Chi-restraints excluded: chain N residue 22 LYS Chi-restraints excluded: chain N residue 84 LEU Chi-restraints excluded: chain N residue 383 LEU Chi-restraints excluded: chain N residue 426 VAL Chi-restraints excluded: chain N residue 431 VAL Chi-restraints excluded: chain N residue 461 LEU Chi-restraints excluded: chain N residue 467 SER Chi-restraints excluded: chain N residue 492 ASN Chi-restraints excluded: chain N residue 497 VAL Chi-restraints excluded: chain N residue 519 VAL Chi-restraints excluded: chain N residue 540 CYS Chi-restraints excluded: chain N residue 586 SER Chi-restraints excluded: chain N residue 597 ASN Chi-restraints excluded: chain N residue 614 ARG Chi-restraints excluded: chain O residue 125 LYS Chi-restraints excluded: chain O residue 150 LEU Chi-restraints excluded: chain O residue 152 SER Chi-restraints excluded: chain O residue 384 GLU Chi-restraints excluded: chain O residue 425 LYS Chi-restraints excluded: chain O residue 469 LYS Chi-restraints excluded: chain O residue 492 ASN Chi-restraints excluded: chain O residue 497 VAL Chi-restraints excluded: chain O residue 540 CYS Chi-restraints excluded: chain O residue 558 SER Chi-restraints excluded: chain O residue 586 SER Chi-restraints excluded: chain O residue 590 THR Chi-restraints excluded: chain O residue 617 GLU Chi-restraints excluded: chain P residue 14 VAL Chi-restraints excluded: chain P residue 82 GLU Chi-restraints excluded: chain P residue 84 LEU Chi-restraints excluded: chain P residue 152 SER Chi-restraints excluded: chain P residue 205 ARG Chi-restraints excluded: chain P residue 431 VAL Chi-restraints excluded: chain P residue 474 MET Chi-restraints excluded: chain P residue 492 ASN Chi-restraints excluded: chain P residue 497 VAL Chi-restraints excluded: chain P residue 540 CYS Chi-restraints excluded: chain P residue 586 SER Chi-restraints excluded: chain P residue 621 LEU Chi-restraints excluded: chain AA residue 22 LYS Chi-restraints excluded: chain AA residue 84 LEU Chi-restraints excluded: chain AA residue 125 LYS Chi-restraints excluded: chain AA residue 133 VAL Chi-restraints excluded: chain AA residue 165 LEU Chi-restraints excluded: chain AA residue 250 LEU Chi-restraints excluded: chain AA residue 323 ARG Chi-restraints excluded: chain AA residue 383 LEU Chi-restraints excluded: chain AA residue 404 LEU Chi-restraints excluded: chain AA residue 406 SER Chi-restraints excluded: chain AA residue 426 VAL Chi-restraints excluded: chain AA residue 431 VAL Chi-restraints excluded: chain AA residue 433 GLU Chi-restraints excluded: chain AA residue 492 ASN Chi-restraints excluded: chain AA residue 497 VAL Chi-restraints excluded: chain AA residue 540 CYS Chi-restraints excluded: chain AA residue 586 SER Chi-restraints excluded: chain AA residue 590 THR Chi-restraints excluded: chain AA residue 597 ASN Chi-restraints excluded: chain BB residue 115 GLU Chi-restraints excluded: chain BB residue 125 LYS Chi-restraints excluded: chain BB residue 205 ARG Chi-restraints excluded: chain BB residue 225 LEU Chi-restraints excluded: chain BB residue 250 LEU Chi-restraints excluded: chain BB residue 384 GLU Chi-restraints excluded: chain BB residue 404 LEU Chi-restraints excluded: chain BB residue 406 SER Chi-restraints excluded: chain BB residue 476 ASN Chi-restraints excluded: chain BB residue 492 ASN Chi-restraints excluded: chain BB residue 497 VAL Chi-restraints excluded: chain BB residue 519 VAL Chi-restraints excluded: chain BB residue 540 CYS Chi-restraints excluded: chain BB residue 558 SER Chi-restraints excluded: chain BB residue 586 SER Chi-restraints excluded: chain BB residue 590 THR Chi-restraints excluded: chain CC residue 14 VAL Chi-restraints excluded: chain CC residue 82 GLU Chi-restraints excluded: chain CC residue 84 LEU Chi-restraints excluded: chain CC residue 152 SER Chi-restraints excluded: chain CC residue 165 LEU Chi-restraints excluded: chain CC residue 205 ARG Chi-restraints excluded: chain CC residue 209 LEU Chi-restraints excluded: chain CC residue 225 LEU Chi-restraints excluded: chain CC residue 384 GLU Chi-restraints excluded: chain CC residue 406 SER Chi-restraints excluded: chain CC residue 431 VAL Chi-restraints excluded: chain CC residue 433 GLU Chi-restraints excluded: chain CC residue 474 MET Chi-restraints excluded: chain CC residue 497 VAL Chi-restraints excluded: chain CC residue 586 SER Chi-restraints excluded: chain CC residue 617 GLU Chi-restraints excluded: chain DD residue 14 VAL Chi-restraints excluded: chain DD residue 84 LEU Chi-restraints excluded: chain DD residue 225 LEU Chi-restraints excluded: chain DD residue 250 LEU Chi-restraints excluded: chain DD residue 312 LYS Chi-restraints excluded: chain DD residue 406 SER Chi-restraints excluded: chain DD residue 423 THR Chi-restraints excluded: chain DD residue 425 LYS Chi-restraints excluded: chain DD residue 431 VAL Chi-restraints excluded: chain DD residue 433 GLU Chi-restraints excluded: chain DD residue 492 ASN Chi-restraints excluded: chain DD residue 497 VAL Chi-restraints excluded: chain DD residue 590 THR Chi-restraints excluded: chain DD residue 617 GLU Chi-restraints excluded: chain EE residue 14 VAL Chi-restraints excluded: chain EE residue 57 GLU Chi-restraints excluded: chain EE residue 84 LEU Chi-restraints excluded: chain EE residue 106 SER Chi-restraints excluded: chain EE residue 125 LYS Chi-restraints excluded: chain EE residue 156 LYS Chi-restraints excluded: chain EE residue 165 LEU Chi-restraints excluded: chain EE residue 316 THR Chi-restraints excluded: chain EE residue 383 LEU Chi-restraints excluded: chain EE residue 426 VAL Chi-restraints excluded: chain EE residue 431 VAL Chi-restraints excluded: chain EE residue 492 ASN Chi-restraints excluded: chain EE residue 497 VAL Chi-restraints excluded: chain EE residue 540 CYS Chi-restraints excluded: chain EE residue 561 VAL Chi-restraints excluded: chain EE residue 586 SER Chi-restraints excluded: chain EE residue 597 ASN Chi-restraints excluded: chain EE residue 617 GLU Chi-restraints excluded: chain FF residue 57 GLU Chi-restraints excluded: chain FF residue 125 LYS Chi-restraints excluded: chain FF residue 148 LEU Chi-restraints excluded: chain FF residue 150 LEU Chi-restraints excluded: chain FF residue 205 ARG Chi-restraints excluded: chain FF residue 209 LEU Chi-restraints excluded: chain FF residue 216 ARG Chi-restraints excluded: chain FF residue 250 LEU Chi-restraints excluded: chain FF residue 300 ASN Chi-restraints excluded: chain FF residue 384 GLU Chi-restraints excluded: chain FF residue 433 GLU Chi-restraints excluded: chain FF residue 467 SER Chi-restraints excluded: chain FF residue 492 ASN Chi-restraints excluded: chain FF residue 497 VAL Chi-restraints excluded: chain FF residue 540 CYS Chi-restraints excluded: chain FF residue 558 SER Chi-restraints excluded: chain FF residue 586 SER Chi-restraints excluded: chain FF residue 617 GLU Chi-restraints excluded: chain GG residue 14 VAL Chi-restraints excluded: chain GG residue 72 GLN Chi-restraints excluded: chain GG residue 77 LEU Chi-restraints excluded: chain GG residue 84 LEU Chi-restraints excluded: chain GG residue 106 SER Chi-restraints excluded: chain GG residue 152 SER Chi-restraints excluded: chain GG residue 205 ARG Chi-restraints excluded: chain GG residue 406 SER Chi-restraints excluded: chain GG residue 431 VAL Chi-restraints excluded: chain GG residue 433 GLU Chi-restraints excluded: chain GG residue 474 MET Chi-restraints excluded: chain GG residue 492 ASN Chi-restraints excluded: chain GG residue 497 VAL Chi-restraints excluded: chain GG residue 540 CYS Chi-restraints excluded: chain GG residue 586 SER Chi-restraints excluded: chain HH residue 14 VAL Chi-restraints excluded: chain HH residue 82 GLU Chi-restraints excluded: chain HH residue 84 LEU Chi-restraints excluded: chain HH residue 106 SER Chi-restraints excluded: chain HH residue 125 LYS Chi-restraints excluded: chain HH residue 225 LEU Chi-restraints excluded: chain HH residue 430 THR Chi-restraints excluded: chain HH residue 437 GLN Chi-restraints excluded: chain HH residue 460 LEU Chi-restraints excluded: chain HH residue 467 SER Chi-restraints excluded: chain HH residue 492 ASN Chi-restraints excluded: chain HH residue 497 VAL Chi-restraints excluded: chain HH residue 540 CYS Chi-restraints excluded: chain HH residue 558 SER Chi-restraints excluded: chain HH residue 590 THR Chi-restraints excluded: chain HH residue 617 GLU Chi-restraints excluded: chain II residue 22 LYS Chi-restraints excluded: chain II residue 84 LEU Chi-restraints excluded: chain II residue 125 LYS Chi-restraints excluded: chain II residue 165 LEU Chi-restraints excluded: chain II residue 209 LEU Chi-restraints excluded: chain II residue 250 LEU Chi-restraints excluded: chain II residue 316 THR Chi-restraints excluded: chain II residue 383 LEU Chi-restraints excluded: chain II residue 426 VAL Chi-restraints excluded: chain II residue 461 LEU Chi-restraints excluded: chain II residue 492 ASN Chi-restraints excluded: chain II residue 497 VAL Chi-restraints excluded: chain II residue 540 CYS Chi-restraints excluded: chain II residue 561 VAL Chi-restraints excluded: chain II residue 590 THR Chi-restraints excluded: chain II residue 597 ASN Chi-restraints excluded: chain II residue 617 GLU Chi-restraints excluded: chain JJ residue 57 GLU Chi-restraints excluded: chain JJ residue 125 LYS Chi-restraints excluded: chain JJ residue 148 LEU Chi-restraints excluded: chain JJ residue 150 LEU Chi-restraints excluded: chain JJ residue 152 SER Chi-restraints excluded: chain JJ residue 209 LEU Chi-restraints excluded: chain JJ residue 216 ARG Chi-restraints excluded: chain JJ residue 225 LEU Chi-restraints excluded: chain JJ residue 250 LEU Chi-restraints excluded: chain JJ residue 312 LYS Chi-restraints excluded: chain JJ residue 384 GLU Chi-restraints excluded: chain JJ residue 425 LYS Chi-restraints excluded: chain JJ residue 433 GLU Chi-restraints excluded: chain JJ residue 461 LEU Chi-restraints excluded: chain JJ residue 492 ASN Chi-restraints excluded: chain JJ residue 497 VAL Chi-restraints excluded: chain JJ residue 540 CYS Chi-restraints excluded: chain JJ residue 558 SER Chi-restraints excluded: chain JJ residue 586 SER Chi-restraints excluded: chain JJ residue 621 LEU Chi-restraints excluded: chain KK residue 14 VAL Chi-restraints excluded: chain KK residue 209 LEU Chi-restraints excluded: chain KK residue 225 LEU Chi-restraints excluded: chain KK residue 406 SER Chi-restraints excluded: chain KK residue 433 GLU Chi-restraints excluded: chain KK residue 461 LEU Chi-restraints excluded: chain KK residue 467 SER Chi-restraints excluded: chain KK residue 492 ASN Chi-restraints excluded: chain KK residue 497 VAL Chi-restraints excluded: chain KK residue 540 CYS Chi-restraints excluded: chain KK residue 552 SER Chi-restraints excluded: chain KK residue 586 SER Chi-restraints excluded: chain KK residue 617 GLU Chi-restraints excluded: chain KK residue 621 LEU Chi-restraints excluded: chain LL residue 14 VAL Chi-restraints excluded: chain LL residue 106 SER Chi-restraints excluded: chain LL residue 125 LYS Chi-restraints excluded: chain LL residue 225 LEU Chi-restraints excluded: chain LL residue 250 LEU Chi-restraints excluded: chain LL residue 312 LYS Chi-restraints excluded: chain LL residue 383 LEU Chi-restraints excluded: chain LL residue 425 LYS Chi-restraints excluded: chain LL residue 430 THR Chi-restraints excluded: chain LL residue 437 GLN Chi-restraints excluded: chain LL residue 471 ILE Chi-restraints excluded: chain LL residue 492 ASN Chi-restraints excluded: chain LL residue 497 VAL Chi-restraints excluded: chain LL residue 540 CYS Chi-restraints excluded: chain LL residue 552 SER Chi-restraints excluded: chain LL residue 590 THR Chi-restraints excluded: chain MM residue 22 LYS Chi-restraints excluded: chain MM residue 57 GLU Chi-restraints excluded: chain MM residue 84 LEU Chi-restraints excluded: chain MM residue 125 LYS Chi-restraints excluded: chain MM residue 165 LEU Chi-restraints excluded: chain MM residue 250 LEU Chi-restraints excluded: chain MM residue 316 THR Chi-restraints excluded: chain MM residue 383 LEU Chi-restraints excluded: chain MM residue 426 VAL Chi-restraints excluded: chain MM residue 471 ILE Chi-restraints excluded: chain MM residue 492 ASN Chi-restraints excluded: chain MM residue 497 VAL Chi-restraints excluded: chain MM residue 540 CYS Chi-restraints excluded: chain MM residue 552 SER Chi-restraints excluded: chain MM residue 586 SER Chi-restraints excluded: chain MM residue 590 THR Chi-restraints excluded: chain MM residue 614 ARG Chi-restraints excluded: chain NN residue 84 LEU Chi-restraints excluded: chain NN residue 125 LYS Chi-restraints excluded: chain NN residue 165 LEU Chi-restraints excluded: chain NN residue 205 ARG Chi-restraints excluded: chain NN residue 209 LEU Chi-restraints excluded: chain NN residue 216 ARG Chi-restraints excluded: chain NN residue 225 LEU Chi-restraints excluded: chain NN residue 234 LYS Chi-restraints excluded: chain NN residue 250 LEU Chi-restraints excluded: chain NN residue 300 ASN Chi-restraints excluded: chain NN residue 384 GLU Chi-restraints excluded: chain NN residue 461 LEU Chi-restraints excluded: chain NN residue 492 ASN Chi-restraints excluded: chain NN residue 497 VAL Chi-restraints excluded: chain NN residue 509 VAL Chi-restraints excluded: chain NN residue 540 CYS Chi-restraints excluded: chain NN residue 552 SER Chi-restraints excluded: chain NN residue 558 SER Chi-restraints excluded: chain NN residue 586 SER Chi-restraints excluded: chain OO residue 14 VAL Chi-restraints excluded: chain OO residue 84 LEU Chi-restraints excluded: chain OO residue 152 SER Chi-restraints excluded: chain OO residue 205 ARG Chi-restraints excluded: chain OO residue 209 LEU Chi-restraints excluded: chain OO residue 474 MET Chi-restraints excluded: chain OO residue 478 GLN Chi-restraints excluded: chain OO residue 492 ASN Chi-restraints excluded: chain OO residue 497 VAL Chi-restraints excluded: chain OO residue 540 CYS Chi-restraints excluded: chain OO residue 586 SER Chi-restraints excluded: chain PP residue 14 VAL Chi-restraints excluded: chain PP residue 84 LEU Chi-restraints excluded: chain PP residue 125 LYS Chi-restraints excluded: chain PP residue 205 ARG Chi-restraints excluded: chain PP residue 250 LEU Chi-restraints excluded: chain PP residue 312 LYS Chi-restraints excluded: chain PP residue 430 THR Chi-restraints excluded: chain PP residue 437 GLN Chi-restraints excluded: chain PP residue 460 LEU Chi-restraints excluded: chain PP residue 467 SER Chi-restraints excluded: chain PP residue 476 ASN Chi-restraints excluded: chain PP residue 492 ASN Chi-restraints excluded: chain PP residue 497 VAL Chi-restraints excluded: chain PP residue 540 CYS Chi-restraints excluded: chain PP residue 558 SER Chi-restraints excluded: chain PP residue 590 THR Chi-restraints excluded: chain PP residue 617 GLU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1952 random chunks: chunk 1163 optimal weight: 0.0970 chunk 751 optimal weight: 3.9990 chunk 1123 optimal weight: 0.9990 chunk 566 optimal weight: 4.9990 chunk 369 optimal weight: 2.9990 chunk 364 optimal weight: 0.0980 chunk 1196 optimal weight: 8.9990 chunk 1281 optimal weight: 10.0000 chunk 930 optimal weight: 4.9990 chunk 175 optimal weight: 10.0000 chunk 1478 optimal weight: 2.9990 overall best weight: 1.4384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 36 ASN ** A 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 476 ASN B 476 ASN B 597 ASN C 39 ASN C 72 GLN C 99 ASN C 597 ASN D 123 GLN D 476 ASN E 36 ASN E 80 ASN ** E 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 476 ASN ** F 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 476 ASN F 556 GLN G 39 ASN G 99 ASN H 36 ASN H 476 ASN I 36 ASN ** I 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 476 ASN J 476 ASN J 597 ASN ** K 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 300 ASN L 36 ASN L 476 ASN M 36 ASN ** M 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 591 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 597 ASN ** O 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 300 ASN O 344 GLN P 36 ASN P 476 ASN ** AA 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 476 ASN AA 597 ASN BB 39 ASN BB 72 GLN BB 99 ASN BB 476 ASN CC 36 ASN CC 137 ASN CC 476 ASN DD 36 ASN ** DD 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DD 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** EE 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** EE 597 ASN FF 39 ASN FF 99 ASN FF 476 ASN GG 72 GLN GG 137 ASN HH 36 ASN ** HH 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** HH 591 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** II 597 ASN JJ 137 ASN JJ 300 ASN KK 39 ASN KK 99 ASN KK 300 ASN KK 476 ASN LL 36 ASN ** MM 591 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** MM 597 ASN NN 39 ASN NN 99 ASN ** NN 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** OO 36 ASN OO 145 ASN ** OO 478 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** PP 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** PP 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 62 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8140 moved from start: 0.3476 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.050 157180 Z= 0.192 Angle : 0.601 15.098 213432 Z= 0.298 Chirality : 0.046 0.213 24160 Planarity : 0.005 0.042 27772 Dihedral : 5.992 56.240 22976 Min Nonbonded Distance : 2.080 Molprobity Statistics. All-atom Clashscore : 6.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.56 % Favored : 94.44 % Rotamer: Outliers : 3.83 % Allowed : 17.08 % Favored : 79.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.03 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.62 (0.06), residues: 19488 helix: 0.98 (0.09), residues: 4036 sheet: -0.02 (0.07), residues: 5608 loop : -1.24 (0.06), residues: 9844 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRPNN 447 HIS 0.007 0.001 HIS D 419 PHE 0.042 0.002 PHEJJ 462 TYR 0.011 0.001 TYR J 96 ARG 0.009 0.001 ARGGG 581 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 38976 Ramachandran restraints generated. 19488 Oldfield, 0 Emsley, 19488 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 38976 Ramachandran restraints generated. 19488 Oldfield, 0 Emsley, 19488 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2733 residues out of total 17312 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 654 poor density : 2079 time to evaluate : 12.682 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 127 GLN cc_start: 0.7769 (mp10) cc_final: 0.7478 (mp10) REVERT: A 205 ARG cc_start: 0.8395 (OUTLIER) cc_final: 0.7710 (mtp85) REVERT: A 209 LEU cc_start: 0.8791 (mm) cc_final: 0.8476 (tp) REVERT: A 384 GLU cc_start: 0.7998 (OUTLIER) cc_final: 0.7778 (tt0) REVERT: A 417 GLU cc_start: 0.6865 (tm-30) cc_final: 0.6564 (pp20) REVERT: A 597 ASN cc_start: 0.8176 (t0) cc_final: 0.7719 (t0) REVERT: A 612 GLN cc_start: 0.8408 (OUTLIER) cc_final: 0.7736 (mp10) REVERT: B 383 LEU cc_start: 0.8621 (OUTLIER) cc_final: 0.8361 (tt) REVERT: B 417 GLU cc_start: 0.7173 (pp20) cc_final: 0.6838 (pp20) REVERT: B 562 LYS cc_start: 0.7876 (ttmt) cc_final: 0.7239 (tppt) REVERT: B 585 MET cc_start: 0.8206 (mtm) cc_final: 0.7890 (mtt) REVERT: B 612 GLN cc_start: 0.8455 (OUTLIER) cc_final: 0.7580 (mp10) REVERT: B 614 ARG cc_start: 0.8459 (OUTLIER) cc_final: 0.7814 (ttp80) REVERT: B 617 GLU cc_start: 0.7214 (OUTLIER) cc_final: 0.6794 (mm-30) REVERT: C 127 GLN cc_start: 0.7629 (mp10) cc_final: 0.7389 (mp10) REVERT: C 440 LYS cc_start: 0.7883 (mttt) cc_final: 0.7621 (mttp) REVERT: C 461 LEU cc_start: 0.8448 (OUTLIER) cc_final: 0.8069 (pt) REVERT: D 421 LYS cc_start: 0.8204 (ttpp) cc_final: 0.7946 (ttpt) REVERT: D 585 MET cc_start: 0.8206 (mtm) cc_final: 0.7893 (mtt) REVERT: E 421 LYS cc_start: 0.8325 (ttpp) cc_final: 0.7862 (ttpt) REVERT: E 440 LYS cc_start: 0.7850 (mttt) cc_final: 0.7589 (mttp) REVERT: E 597 ASN cc_start: 0.8106 (t0) cc_final: 0.7696 (t0) REVERT: F 323 ARG cc_start: 0.8023 (OUTLIER) cc_final: 0.7473 (ttp-110) REVERT: F 383 LEU cc_start: 0.8790 (OUTLIER) cc_final: 0.8477 (tt) REVERT: F 417 GLU cc_start: 0.7014 (pp20) cc_final: 0.6770 (pp20) REVERT: F 461 LEU cc_start: 0.8352 (pt) cc_final: 0.8057 (pp) REVERT: F 556 GLN cc_start: 0.8392 (OUTLIER) cc_final: 0.8038 (tp40) REVERT: F 562 LYS cc_start: 0.7996 (ttmt) cc_final: 0.7382 (tppt) REVERT: F 585 MET cc_start: 0.8111 (mtm) cc_final: 0.7654 (mtt) REVERT: F 597 ASN cc_start: 0.8054 (t0) cc_final: 0.7750 (t0) REVERT: G 148 LEU cc_start: 0.7622 (OUTLIER) cc_final: 0.7256 (tt) REVERT: G 205 ARG cc_start: 0.8501 (OUTLIER) cc_final: 0.8137 (mtp85) REVERT: G 209 LEU cc_start: 0.8843 (OUTLIER) cc_final: 0.8623 (tp) REVERT: G 383 LEU cc_start: 0.8453 (OUTLIER) cc_final: 0.8213 (tt) REVERT: G 384 GLU cc_start: 0.7856 (OUTLIER) cc_final: 0.7593 (tp30) REVERT: G 421 LYS cc_start: 0.8240 (ttpp) cc_final: 0.7747 (pttt) REVERT: G 440 LYS cc_start: 0.7806 (mttt) cc_final: 0.7561 (mttp) REVERT: H 421 LYS cc_start: 0.8262 (ttpp) cc_final: 0.7903 (ttpt) REVERT: H 585 MET cc_start: 0.8306 (mtm) cc_final: 0.8005 (mtt) REVERT: H 597 ASN cc_start: 0.8122 (OUTLIER) cc_final: 0.7770 (t0) REVERT: I 383 LEU cc_start: 0.8662 (OUTLIER) cc_final: 0.8427 (tt) REVERT: I 421 LYS cc_start: 0.8307 (ttpp) cc_final: 0.7911 (ttpt) REVERT: I 440 LYS cc_start: 0.7832 (mttt) cc_final: 0.7554 (mttp) REVERT: I 585 MET cc_start: 0.8056 (mtm) cc_final: 0.7455 (mtt) REVERT: I 617 GLU cc_start: 0.7374 (OUTLIER) cc_final: 0.6976 (mm-30) REVERT: J 383 LEU cc_start: 0.8566 (OUTLIER) cc_final: 0.8289 (tt) REVERT: J 421 LYS cc_start: 0.8225 (ttpt) cc_final: 0.7993 (pttt) REVERT: J 461 LEU cc_start: 0.8528 (OUTLIER) cc_final: 0.8191 (pp) REVERT: J 556 GLN cc_start: 0.8561 (OUTLIER) cc_final: 0.7876 (tt0) REVERT: J 585 MET cc_start: 0.8007 (mtm) cc_final: 0.7390 (mtt) REVERT: J 612 GLN cc_start: 0.8469 (OUTLIER) cc_final: 0.7745 (mp10) REVERT: K 164 ARG cc_start: 0.8107 (mmt180) cc_final: 0.7885 (mmt-90) REVERT: K 205 ARG cc_start: 0.8500 (OUTLIER) cc_final: 0.8114 (mtp85) REVERT: K 384 GLU cc_start: 0.7751 (OUTLIER) cc_final: 0.7470 (tp30) REVERT: K 421 LYS cc_start: 0.8118 (ttpp) cc_final: 0.7637 (pttt) REVERT: K 461 LEU cc_start: 0.8465 (OUTLIER) cc_final: 0.8094 (pt) REVERT: K 556 GLN cc_start: 0.8095 (tt0) cc_final: 0.7802 (tp40) REVERT: L 205 ARG cc_start: 0.8412 (OUTLIER) cc_final: 0.8050 (mtp85) REVERT: L 384 GLU cc_start: 0.7682 (OUTLIER) cc_final: 0.7435 (tp30) REVERT: L 433 GLU cc_start: 0.7620 (OUTLIER) cc_final: 0.7205 (tt0) REVERT: L 474 MET cc_start: 0.8279 (OUTLIER) cc_final: 0.7781 (mtp) REVERT: L 585 MET cc_start: 0.8302 (mtm) cc_final: 0.8012 (mtt) REVERT: L 597 ASN cc_start: 0.8083 (OUTLIER) cc_final: 0.7852 (t0) REVERT: M 617 GLU cc_start: 0.7307 (OUTLIER) cc_final: 0.6937 (mm-30) REVERT: N 383 LEU cc_start: 0.8611 (OUTLIER) cc_final: 0.8335 (tt) REVERT: N 417 GLU cc_start: 0.7034 (pp20) cc_final: 0.6707 (pp20) REVERT: N 461 LEU cc_start: 0.8543 (OUTLIER) cc_final: 0.8211 (pp) REVERT: N 545 SER cc_start: 0.8018 (m) cc_final: 0.7739 (p) REVERT: N 561 VAL cc_start: 0.8977 (p) cc_final: 0.8750 (p) REVERT: N 614 ARG cc_start: 0.8523 (OUTLIER) cc_final: 0.7625 (ttp80) REVERT: O 383 LEU cc_start: 0.8810 (tp) cc_final: 0.8515 (tt) REVERT: O 469 LYS cc_start: 0.8371 (OUTLIER) cc_final: 0.8097 (ptpt) REVERT: O 585 MET cc_start: 0.8074 (mtm) cc_final: 0.7719 (mtt) REVERT: O 597 ASN cc_start: 0.8147 (t0) cc_final: 0.7620 (t0) REVERT: P 205 ARG cc_start: 0.8531 (OUTLIER) cc_final: 0.7940 (mtp85) REVERT: P 471 ILE cc_start: 0.8762 (mt) cc_final: 0.8382 (pt) REVERT: P 474 MET cc_start: 0.8310 (OUTLIER) cc_final: 0.7783 (mtp) REVERT: AA 383 LEU cc_start: 0.8701 (OUTLIER) cc_final: 0.8406 (tt) REVERT: AA 417 GLU cc_start: 0.7045 (pp20) cc_final: 0.6786 (pp20) REVERT: AA 433 GLU cc_start: 0.7547 (OUTLIER) cc_final: 0.7285 (tt0) REVERT: AA 585 MET cc_start: 0.8157 (mtm) cc_final: 0.7782 (mtt) REVERT: BB 164 ARG cc_start: 0.8107 (mmt180) cc_final: 0.7869 (mmt-90) REVERT: BB 205 ARG cc_start: 0.8501 (OUTLIER) cc_final: 0.8100 (mtp85) REVERT: BB 209 LEU cc_start: 0.8955 (OUTLIER) cc_final: 0.8637 (tp) REVERT: BB 250 LEU cc_start: 0.8614 (OUTLIER) cc_final: 0.8297 (mm) REVERT: BB 384 GLU cc_start: 0.7720 (OUTLIER) cc_final: 0.7450 (tp30) REVERT: BB 440 LYS cc_start: 0.7854 (mttt) cc_final: 0.7619 (mttp) REVERT: CC 209 LEU cc_start: 0.8913 (OUTLIER) cc_final: 0.8638 (tp) REVERT: CC 384 GLU cc_start: 0.7828 (OUTLIER) cc_final: 0.7508 (tp30) REVERT: CC 421 LYS cc_start: 0.8238 (ttpp) cc_final: 0.7991 (ttpt) REVERT: CC 585 MET cc_start: 0.8297 (mtm) cc_final: 0.7976 (mtt) REVERT: CC 617 GLU cc_start: 0.7257 (OUTLIER) cc_final: 0.7001 (mm-30) REVERT: DD 312 LYS cc_start: 0.8655 (OUTLIER) cc_final: 0.8327 (mtmt) REVERT: DD 356 MET cc_start: 0.5500 (mmp) cc_final: 0.4684 (ppp) REVERT: DD 425 LYS cc_start: 0.8738 (OUTLIER) cc_final: 0.8471 (mtpt) REVERT: DD 597 ASN cc_start: 0.8223 (t0) cc_final: 0.7793 (t0) REVERT: DD 617 GLU cc_start: 0.7278 (OUTLIER) cc_final: 0.6913 (mm-30) REVERT: EE 247 LYS cc_start: 0.8363 (tttm) cc_final: 0.8006 (mmpt) REVERT: EE 383 LEU cc_start: 0.8736 (OUTLIER) cc_final: 0.8435 (tt) REVERT: EE 417 GLU cc_start: 0.7082 (pp20) cc_final: 0.6825 (pp20) REVERT: EE 421 LYS cc_start: 0.8166 (ttpt) cc_final: 0.7754 (pttt) REVERT: EE 585 MET cc_start: 0.8232 (mtm) cc_final: 0.7874 (mtt) REVERT: EE 617 GLU cc_start: 0.7162 (OUTLIER) cc_final: 0.6778 (mm-30) REVERT: FF 205 ARG cc_start: 0.8504 (OUTLIER) cc_final: 0.8115 (mtp85) REVERT: FF 209 LEU cc_start: 0.8944 (OUTLIER) cc_final: 0.8609 (tp) REVERT: FF 250 LEU cc_start: 0.8642 (OUTLIER) cc_final: 0.8326 (mm) REVERT: FF 356 MET cc_start: 0.5382 (mmp) cc_final: 0.4792 (ppp) REVERT: FF 383 LEU cc_start: 0.8792 (tp) cc_final: 0.8359 (tt) REVERT: FF 384 GLU cc_start: 0.8035 (OUTLIER) cc_final: 0.7700 (tp30) REVERT: FF 421 LYS cc_start: 0.7963 (ttmt) cc_final: 0.7580 (mttp) REVERT: FF 433 GLU cc_start: 0.7545 (OUTLIER) cc_final: 0.7190 (tt0) REVERT: FF 585 MET cc_start: 0.7028 (mtt) cc_final: 0.6548 (mtm) REVERT: GG 205 ARG cc_start: 0.8438 (OUTLIER) cc_final: 0.8123 (mtp85) REVERT: GG 471 ILE cc_start: 0.8712 (mt) cc_final: 0.8320 (pp) REVERT: GG 474 MET cc_start: 0.8257 (OUTLIER) cc_final: 0.7778 (mtp) REVERT: HH 82 GLU cc_start: 0.7251 (OUTLIER) cc_final: 0.6963 (pt0) REVERT: HH 107 LYS cc_start: 0.7891 (mmmm) cc_final: 0.7426 (mtmm) REVERT: HH 558 SER cc_start: 0.9094 (OUTLIER) cc_final: 0.8874 (m) REVERT: HH 585 MET cc_start: 0.8285 (mtm) cc_final: 0.7446 (mtt) REVERT: HH 617 GLU cc_start: 0.7286 (OUTLIER) cc_final: 0.6910 (mm-30) REVERT: II 383 LEU cc_start: 0.8637 (OUTLIER) cc_final: 0.8333 (tt) REVERT: II 417 GLU cc_start: 0.7048 (pp20) cc_final: 0.6722 (pp20) REVERT: II 421 LYS cc_start: 0.8141 (ttpt) cc_final: 0.7676 (pttt) REVERT: II 617 GLU cc_start: 0.7263 (OUTLIER) cc_final: 0.6824 (mm-30) REVERT: JJ 145 ASN cc_start: 0.8336 (m110) cc_final: 0.8132 (m-40) REVERT: JJ 209 LEU cc_start: 0.8883 (OUTLIER) cc_final: 0.8681 (tp) REVERT: JJ 250 LEU cc_start: 0.8749 (OUTLIER) cc_final: 0.8531 (mm) REVERT: JJ 356 MET cc_start: 0.5660 (mmp) cc_final: 0.4877 (ppp) REVERT: JJ 421 LYS cc_start: 0.8092 (ttpp) cc_final: 0.7458 (pttt) REVERT: JJ 425 LYS cc_start: 0.8482 (OUTLIER) cc_final: 0.8153 (mtpt) REVERT: JJ 461 LEU cc_start: 0.8389 (OUTLIER) cc_final: 0.8075 (pt) REVERT: JJ 562 LYS cc_start: 0.8003 (ttmt) cc_final: 0.7267 (tppt) REVERT: KK 164 ARG cc_start: 0.8124 (mmt180) cc_final: 0.7885 (mmt-90) REVERT: KK 209 LEU cc_start: 0.8947 (OUTLIER) cc_final: 0.8695 (tp) REVERT: KK 471 ILE cc_start: 0.8651 (mt) cc_final: 0.8206 (pp) REVERT: KK 597 ASN cc_start: 0.8102 (m-40) cc_final: 0.7823 (t0) REVERT: LL 383 LEU cc_start: 0.8658 (OUTLIER) cc_final: 0.8400 (tt) REVERT: LL 471 ILE cc_start: 0.8579 (OUTLIER) cc_final: 0.8148 (pt) REVERT: MM 356 MET cc_start: 0.6749 (mmm) cc_final: 0.5223 (ppp) REVERT: MM 383 LEU cc_start: 0.8655 (OUTLIER) cc_final: 0.8380 (tt) REVERT: MM 421 LYS cc_start: 0.8039 (ttpt) cc_final: 0.7563 (pttt) REVERT: MM 461 LEU cc_start: 0.8306 (pp) cc_final: 0.8021 (pp) REVERT: MM 471 ILE cc_start: 0.8617 (OUTLIER) cc_final: 0.8164 (pt) REVERT: MM 545 SER cc_start: 0.7831 (m) cc_final: 0.7564 (p) REVERT: MM 614 ARG cc_start: 0.8546 (OUTLIER) cc_final: 0.7632 (ttp80) REVERT: NN 72 GLN cc_start: 0.6903 (pt0) cc_final: 0.6695 (pm20) REVERT: NN 205 ARG cc_start: 0.8495 (OUTLIER) cc_final: 0.8067 (mtp85) REVERT: NN 209 LEU cc_start: 0.8900 (OUTLIER) cc_final: 0.8663 (tp) REVERT: NN 250 LEU cc_start: 0.8674 (OUTLIER) cc_final: 0.8456 (mm) REVERT: NN 384 GLU cc_start: 0.7774 (OUTLIER) cc_final: 0.7410 (tp30) REVERT: NN 421 LYS cc_start: 0.8215 (ttpp) cc_final: 0.7872 (ttmm) REVERT: NN 440 LYS cc_start: 0.7928 (mttt) cc_final: 0.7691 (mttp) REVERT: NN 461 LEU cc_start: 0.8382 (OUTLIER) cc_final: 0.8031 (pt) REVERT: NN 585 MET cc_start: 0.8076 (mtm) cc_final: 0.7652 (mtt) REVERT: OO 205 ARG cc_start: 0.8530 (OUTLIER) cc_final: 0.7964 (mtp85) REVERT: OO 209 LEU cc_start: 0.8884 (OUTLIER) cc_final: 0.8548 (tp) REVERT: OO 471 ILE cc_start: 0.8714 (mt) cc_final: 0.8315 (pt) REVERT: OO 474 MET cc_start: 0.8293 (OUTLIER) cc_final: 0.7758 (mtp) REVERT: PP 417 GLU cc_start: 0.6780 (pp20) cc_final: 0.6514 (pp20) REVERT: PP 421 LYS cc_start: 0.8298 (ttpp) cc_final: 0.7956 (ttpt) REVERT: PP 558 SER cc_start: 0.9095 (OUTLIER) cc_final: 0.8862 (m) REVERT: PP 585 MET cc_start: 0.7089 (mtt) cc_final: 0.6685 (mtm) REVERT: PP 617 GLU cc_start: 0.7427 (OUTLIER) cc_final: 0.7044 (mm-30) outliers start: 654 outliers final: 354 residues processed: 2507 average time/residue: 1.9426 time to fit residues: 7262.3057 Evaluate side-chains 2459 residues out of total 17312 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 438 poor density : 2021 time to evaluate : 18.062 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 14 VAL Chi-restraints excluded: chain A residue 84 LEU Chi-restraints excluded: chain A residue 106 SER Chi-restraints excluded: chain A residue 133 VAL Chi-restraints excluded: chain A residue 205 ARG Chi-restraints excluded: chain A residue 225 LEU Chi-restraints excluded: chain A residue 384 GLU Chi-restraints excluded: chain A residue 406 SER Chi-restraints excluded: chain A residue 425 LYS Chi-restraints excluded: chain A residue 492 ASN Chi-restraints excluded: chain A residue 497 VAL Chi-restraints excluded: chain A residue 540 CYS Chi-restraints excluded: chain A residue 590 THR Chi-restraints excluded: chain A residue 612 GLN Chi-restraints excluded: chain A residue 615 LEU Chi-restraints excluded: chain B residue 133 VAL Chi-restraints excluded: chain B residue 383 LEU Chi-restraints excluded: chain B residue 406 SER Chi-restraints excluded: chain B residue 426 VAL Chi-restraints excluded: chain B residue 431 VAL Chi-restraints excluded: chain B residue 467 SER Chi-restraints excluded: chain B residue 492 ASN Chi-restraints excluded: chain B residue 497 VAL Chi-restraints excluded: chain B residue 540 CYS Chi-restraints excluded: chain B residue 590 THR Chi-restraints excluded: chain B residue 612 GLN Chi-restraints excluded: chain B residue 614 ARG Chi-restraints excluded: chain B residue 617 GLU Chi-restraints excluded: chain C residue 57 GLU Chi-restraints excluded: chain C residue 125 LYS Chi-restraints excluded: chain C residue 150 LEU Chi-restraints excluded: chain C residue 152 SER Chi-restraints excluded: chain C residue 216 ARG Chi-restraints excluded: chain C residue 225 LEU Chi-restraints excluded: chain C residue 406 SER Chi-restraints excluded: chain C residue 461 LEU Chi-restraints excluded: chain C residue 492 ASN Chi-restraints excluded: chain C residue 497 VAL Chi-restraints excluded: chain C residue 540 CYS Chi-restraints excluded: chain C residue 558 SER Chi-restraints excluded: chain C residue 586 SER Chi-restraints excluded: chain C residue 590 THR Chi-restraints excluded: chain D residue 14 VAL Chi-restraints excluded: chain D residue 152 SER Chi-restraints excluded: chain D residue 165 LEU Chi-restraints excluded: chain D residue 225 LEU Chi-restraints excluded: chain D residue 383 LEU Chi-restraints excluded: chain D residue 404 LEU Chi-restraints excluded: chain D residue 406 SER Chi-restraints excluded: chain D residue 426 VAL Chi-restraints excluded: chain D residue 431 VAL Chi-restraints excluded: chain D residue 497 VAL Chi-restraints excluded: chain D residue 540 CYS Chi-restraints excluded: chain D residue 586 SER Chi-restraints excluded: chain E residue 14 VAL Chi-restraints excluded: chain E residue 106 SER Chi-restraints excluded: chain E residue 225 LEU Chi-restraints excluded: chain E residue 406 SER Chi-restraints excluded: chain E residue 492 ASN Chi-restraints excluded: chain E residue 497 VAL Chi-restraints excluded: chain E residue 590 THR Chi-restraints excluded: chain F residue 14 VAL Chi-restraints excluded: chain F residue 84 LEU Chi-restraints excluded: chain F residue 165 LEU Chi-restraints excluded: chain F residue 316 THR Chi-restraints excluded: chain F residue 323 ARG Chi-restraints excluded: chain F residue 383 LEU Chi-restraints excluded: chain F residue 406 SER Chi-restraints excluded: chain F residue 426 VAL Chi-restraints excluded: chain F residue 431 VAL Chi-restraints excluded: chain F residue 492 ASN Chi-restraints excluded: chain F residue 497 VAL Chi-restraints excluded: chain F residue 540 CYS Chi-restraints excluded: chain F residue 556 GLN Chi-restraints excluded: chain F residue 590 THR Chi-restraints excluded: chain G residue 57 GLU Chi-restraints excluded: chain G residue 115 GLU Chi-restraints excluded: chain G residue 125 LYS Chi-restraints excluded: chain G residue 148 LEU Chi-restraints excluded: chain G residue 150 LEU Chi-restraints excluded: chain G residue 152 SER Chi-restraints excluded: chain G residue 205 ARG Chi-restraints excluded: chain G residue 209 LEU Chi-restraints excluded: chain G residue 216 ARG Chi-restraints excluded: chain G residue 225 LEU Chi-restraints excluded: chain G residue 383 LEU Chi-restraints excluded: chain G residue 384 GLU Chi-restraints excluded: chain G residue 406 SER Chi-restraints excluded: chain G residue 492 ASN Chi-restraints excluded: chain G residue 497 VAL Chi-restraints excluded: chain G residue 540 CYS Chi-restraints excluded: chain G residue 558 SER Chi-restraints excluded: chain H residue 14 VAL Chi-restraints excluded: chain H residue 106 SER Chi-restraints excluded: chain H residue 165 LEU Chi-restraints excluded: chain H residue 225 LEU Chi-restraints excluded: chain H residue 406 SER Chi-restraints excluded: chain H residue 431 VAL Chi-restraints excluded: chain H residue 467 SER Chi-restraints excluded: chain H residue 492 ASN Chi-restraints excluded: chain H residue 497 VAL Chi-restraints excluded: chain H residue 540 CYS Chi-restraints excluded: chain H residue 586 SER Chi-restraints excluded: chain H residue 597 ASN Chi-restraints excluded: chain I residue 14 VAL Chi-restraints excluded: chain I residue 205 ARG Chi-restraints excluded: chain I residue 225 LEU Chi-restraints excluded: chain I residue 383 LEU Chi-restraints excluded: chain I residue 406 SER Chi-restraints excluded: chain I residue 474 MET Chi-restraints excluded: chain I residue 492 ASN Chi-restraints excluded: chain I residue 497 VAL Chi-restraints excluded: chain I residue 540 CYS Chi-restraints excluded: chain I residue 590 THR Chi-restraints excluded: chain I residue 617 GLU Chi-restraints excluded: chain J residue 22 LYS Chi-restraints excluded: chain J residue 105 PHE Chi-restraints excluded: chain J residue 133 VAL Chi-restraints excluded: chain J residue 148 LEU Chi-restraints excluded: chain J residue 383 LEU Chi-restraints excluded: chain J residue 404 LEU Chi-restraints excluded: chain J residue 406 SER Chi-restraints excluded: chain J residue 425 LYS Chi-restraints excluded: chain J residue 426 VAL Chi-restraints excluded: chain J residue 431 VAL Chi-restraints excluded: chain J residue 461 LEU Chi-restraints excluded: chain J residue 467 SER Chi-restraints excluded: chain J residue 492 ASN Chi-restraints excluded: chain J residue 497 VAL Chi-restraints excluded: chain J residue 556 GLN Chi-restraints excluded: chain J residue 590 THR Chi-restraints excluded: chain J residue 597 ASN Chi-restraints excluded: chain J residue 612 GLN Chi-restraints excluded: chain K residue 125 LYS Chi-restraints excluded: chain K residue 148 LEU Chi-restraints excluded: chain K residue 150 LEU Chi-restraints excluded: chain K residue 152 SER Chi-restraints excluded: chain K residue 205 ARG Chi-restraints excluded: chain K residue 225 LEU Chi-restraints excluded: chain K residue 384 GLU Chi-restraints excluded: chain K residue 404 LEU Chi-restraints excluded: chain K residue 406 SER Chi-restraints excluded: chain K residue 461 LEU Chi-restraints excluded: chain K residue 492 ASN Chi-restraints excluded: chain K residue 497 VAL Chi-restraints excluded: chain K residue 540 CYS Chi-restraints excluded: chain K residue 558 SER Chi-restraints excluded: chain K residue 617 GLU Chi-restraints excluded: chain L residue 14 VAL Chi-restraints excluded: chain L residue 165 LEU Chi-restraints excluded: chain L residue 205 ARG Chi-restraints excluded: chain L residue 225 LEU Chi-restraints excluded: chain L residue 384 GLU Chi-restraints excluded: chain L residue 406 SER Chi-restraints excluded: chain L residue 426 VAL Chi-restraints excluded: chain L residue 433 GLU Chi-restraints excluded: chain L residue 474 MET Chi-restraints excluded: chain L residue 492 ASN Chi-restraints excluded: chain L residue 497 VAL Chi-restraints excluded: chain L residue 552 SER Chi-restraints excluded: chain L residue 586 SER Chi-restraints excluded: chain L residue 597 ASN Chi-restraints excluded: chain M residue 14 VAL Chi-restraints excluded: chain M residue 106 SER Chi-restraints excluded: chain M residue 148 LEU Chi-restraints excluded: chain M residue 205 ARG Chi-restraints excluded: chain M residue 225 LEU Chi-restraints excluded: chain M residue 406 SER Chi-restraints excluded: chain M residue 437 GLN Chi-restraints excluded: chain M residue 492 ASN Chi-restraints excluded: chain M residue 497 VAL Chi-restraints excluded: chain M residue 540 CYS Chi-restraints excluded: chain M residue 558 SER Chi-restraints excluded: chain M residue 617 GLU Chi-restraints excluded: chain N residue 22 LYS Chi-restraints excluded: chain N residue 316 THR Chi-restraints excluded: chain N residue 383 LEU Chi-restraints excluded: chain N residue 426 VAL Chi-restraints excluded: chain N residue 431 VAL Chi-restraints excluded: chain N residue 447 TRP Chi-restraints excluded: chain N residue 461 LEU Chi-restraints excluded: chain N residue 492 ASN Chi-restraints excluded: chain N residue 497 VAL Chi-restraints excluded: chain N residue 519 VAL Chi-restraints excluded: chain N residue 540 CYS Chi-restraints excluded: chain N residue 590 THR Chi-restraints excluded: chain N residue 614 ARG Chi-restraints excluded: chain O residue 57 GLU Chi-restraints excluded: chain O residue 125 LYS Chi-restraints excluded: chain O residue 150 LEU Chi-restraints excluded: chain O residue 152 SER Chi-restraints excluded: chain O residue 425 LYS Chi-restraints excluded: chain O residue 467 SER Chi-restraints excluded: chain O residue 469 LYS Chi-restraints excluded: chain O residue 492 ASN Chi-restraints excluded: chain O residue 497 VAL Chi-restraints excluded: chain O residue 540 CYS Chi-restraints excluded: chain O residue 552 SER Chi-restraints excluded: chain O residue 558 SER Chi-restraints excluded: chain O residue 586 SER Chi-restraints excluded: chain O residue 590 THR Chi-restraints excluded: chain P residue 14 VAL Chi-restraints excluded: chain P residue 102 LEU Chi-restraints excluded: chain P residue 152 SER Chi-restraints excluded: chain P residue 205 ARG Chi-restraints excluded: chain P residue 431 VAL Chi-restraints excluded: chain P residue 474 MET Chi-restraints excluded: chain P residue 492 ASN Chi-restraints excluded: chain P residue 497 VAL Chi-restraints excluded: chain P residue 540 CYS Chi-restraints excluded: chain P residue 586 SER Chi-restraints excluded: chain P residue 621 LEU Chi-restraints excluded: chain AA residue 84 LEU Chi-restraints excluded: chain AA residue 133 VAL Chi-restraints excluded: chain AA residue 165 LEU Chi-restraints excluded: chain AA residue 250 LEU Chi-restraints excluded: chain AA residue 316 THR Chi-restraints excluded: chain AA residue 383 LEU Chi-restraints excluded: chain AA residue 406 SER Chi-restraints excluded: chain AA residue 426 VAL Chi-restraints excluded: chain AA residue 431 VAL Chi-restraints excluded: chain AA residue 433 GLU Chi-restraints excluded: chain AA residue 492 ASN Chi-restraints excluded: chain AA residue 497 VAL Chi-restraints excluded: chain AA residue 540 CYS Chi-restraints excluded: chain AA residue 590 THR Chi-restraints excluded: chain BB residue 115 GLU Chi-restraints excluded: chain BB residue 125 LYS Chi-restraints excluded: chain BB residue 148 LEU Chi-restraints excluded: chain BB residue 205 ARG Chi-restraints excluded: chain BB residue 209 LEU Chi-restraints excluded: chain BB residue 216 ARG Chi-restraints excluded: chain BB residue 225 LEU Chi-restraints excluded: chain BB residue 250 LEU Chi-restraints excluded: chain BB residue 384 GLU Chi-restraints excluded: chain BB residue 406 SER Chi-restraints excluded: chain BB residue 492 ASN Chi-restraints excluded: chain BB residue 497 VAL Chi-restraints excluded: chain BB residue 540 CYS Chi-restraints excluded: chain BB residue 558 SER Chi-restraints excluded: chain BB residue 586 SER Chi-restraints excluded: chain BB residue 590 THR Chi-restraints excluded: chain CC residue 14 VAL Chi-restraints excluded: chain CC residue 152 SER Chi-restraints excluded: chain CC residue 165 LEU Chi-restraints excluded: chain CC residue 209 LEU Chi-restraints excluded: chain CC residue 225 LEU Chi-restraints excluded: chain CC residue 384 GLU Chi-restraints excluded: chain CC residue 406 SER Chi-restraints excluded: chain CC residue 426 VAL Chi-restraints excluded: chain CC residue 431 VAL Chi-restraints excluded: chain CC residue 492 ASN Chi-restraints excluded: chain CC residue 497 VAL Chi-restraints excluded: chain CC residue 586 SER Chi-restraints excluded: chain CC residue 617 GLU Chi-restraints excluded: chain DD residue 14 VAL Chi-restraints excluded: chain DD residue 225 LEU Chi-restraints excluded: chain DD residue 250 LEU Chi-restraints excluded: chain DD residue 312 LYS Chi-restraints excluded: chain DD residue 406 SER Chi-restraints excluded: chain DD residue 425 LYS Chi-restraints excluded: chain DD residue 431 VAL Chi-restraints excluded: chain DD residue 492 ASN Chi-restraints excluded: chain DD residue 497 VAL Chi-restraints excluded: chain DD residue 590 THR Chi-restraints excluded: chain DD residue 617 GLU Chi-restraints excluded: chain EE residue 14 VAL Chi-restraints excluded: chain EE residue 84 LEU Chi-restraints excluded: chain EE residue 106 SER Chi-restraints excluded: chain EE residue 125 LYS Chi-restraints excluded: chain EE residue 156 LYS Chi-restraints excluded: chain EE residue 165 LEU Chi-restraints excluded: chain EE residue 316 THR Chi-restraints excluded: chain EE residue 383 LEU Chi-restraints excluded: chain EE residue 426 VAL Chi-restraints excluded: chain EE residue 431 VAL Chi-restraints excluded: chain EE residue 492 ASN Chi-restraints excluded: chain EE residue 497 VAL Chi-restraints excluded: chain EE residue 590 THR Chi-restraints excluded: chain EE residue 617 GLU Chi-restraints excluded: chain FF residue 57 GLU Chi-restraints excluded: chain FF residue 106 SER Chi-restraints excluded: chain FF residue 125 LYS Chi-restraints excluded: chain FF residue 148 LEU Chi-restraints excluded: chain FF residue 150 LEU Chi-restraints excluded: chain FF residue 205 ARG Chi-restraints excluded: chain FF residue 209 LEU Chi-restraints excluded: chain FF residue 216 ARG Chi-restraints excluded: chain FF residue 250 LEU Chi-restraints excluded: chain FF residue 300 ASN Chi-restraints excluded: chain FF residue 384 GLU Chi-restraints excluded: chain FF residue 433 GLU Chi-restraints excluded: chain FF residue 492 ASN Chi-restraints excluded: chain FF residue 497 VAL Chi-restraints excluded: chain FF residue 540 CYS Chi-restraints excluded: chain FF residue 558 SER Chi-restraints excluded: chain FF residue 617 GLU Chi-restraints excluded: chain GG residue 14 VAL Chi-restraints excluded: chain GG residue 106 SER Chi-restraints excluded: chain GG residue 152 SER Chi-restraints excluded: chain GG residue 205 ARG Chi-restraints excluded: chain GG residue 406 SER Chi-restraints excluded: chain GG residue 431 VAL Chi-restraints excluded: chain GG residue 474 MET Chi-restraints excluded: chain GG residue 492 ASN Chi-restraints excluded: chain GG residue 497 VAL Chi-restraints excluded: chain GG residue 540 CYS Chi-restraints excluded: chain GG residue 586 SER Chi-restraints excluded: chain HH residue 14 VAL Chi-restraints excluded: chain HH residue 82 GLU Chi-restraints excluded: chain HH residue 84 LEU Chi-restraints excluded: chain HH residue 106 SER Chi-restraints excluded: chain HH residue 125 LYS Chi-restraints excluded: chain HH residue 225 LEU Chi-restraints excluded: chain HH residue 250 LEU Chi-restraints excluded: chain HH residue 430 THR Chi-restraints excluded: chain HH residue 437 GLN Chi-restraints excluded: chain HH residue 467 SER Chi-restraints excluded: chain HH residue 492 ASN Chi-restraints excluded: chain HH residue 497 VAL Chi-restraints excluded: chain HH residue 540 CYS Chi-restraints excluded: chain HH residue 558 SER Chi-restraints excluded: chain HH residue 590 THR Chi-restraints excluded: chain HH residue 617 GLU Chi-restraints excluded: chain II residue 22 LYS Chi-restraints excluded: chain II residue 84 LEU Chi-restraints excluded: chain II residue 125 LYS Chi-restraints excluded: chain II residue 165 LEU Chi-restraints excluded: chain II residue 209 LEU Chi-restraints excluded: chain II residue 250 LEU Chi-restraints excluded: chain II residue 316 THR Chi-restraints excluded: chain II residue 383 LEU Chi-restraints excluded: chain II residue 426 VAL Chi-restraints excluded: chain II residue 492 ASN Chi-restraints excluded: chain II residue 497 VAL Chi-restraints excluded: chain II residue 540 CYS Chi-restraints excluded: chain II residue 561 VAL Chi-restraints excluded: chain II residue 586 SER Chi-restraints excluded: chain II residue 590 THR Chi-restraints excluded: chain II residue 617 GLU Chi-restraints excluded: chain JJ residue 125 LYS Chi-restraints excluded: chain JJ residue 148 LEU Chi-restraints excluded: chain JJ residue 150 LEU Chi-restraints excluded: chain JJ residue 152 SER Chi-restraints excluded: chain JJ residue 209 LEU Chi-restraints excluded: chain JJ residue 216 ARG Chi-restraints excluded: chain JJ residue 225 LEU Chi-restraints excluded: chain JJ residue 250 LEU Chi-restraints excluded: chain JJ residue 312 LYS Chi-restraints excluded: chain JJ residue 425 LYS Chi-restraints excluded: chain JJ residue 461 LEU Chi-restraints excluded: chain JJ residue 467 SER Chi-restraints excluded: chain JJ residue 492 ASN Chi-restraints excluded: chain JJ residue 497 VAL Chi-restraints excluded: chain JJ residue 540 CYS Chi-restraints excluded: chain JJ residue 558 SER Chi-restraints excluded: chain JJ residue 586 SER Chi-restraints excluded: chain KK residue 14 VAL Chi-restraints excluded: chain KK residue 209 LEU Chi-restraints excluded: chain KK residue 225 LEU Chi-restraints excluded: chain KK residue 406 SER Chi-restraints excluded: chain KK residue 492 ASN Chi-restraints excluded: chain KK residue 497 VAL Chi-restraints excluded: chain KK residue 540 CYS Chi-restraints excluded: chain KK residue 552 SER Chi-restraints excluded: chain KK residue 586 SER Chi-restraints excluded: chain KK residue 621 LEU Chi-restraints excluded: chain LL residue 14 VAL Chi-restraints excluded: chain LL residue 106 SER Chi-restraints excluded: chain LL residue 225 LEU Chi-restraints excluded: chain LL residue 383 LEU Chi-restraints excluded: chain LL residue 406 SER Chi-restraints excluded: chain LL residue 425 LYS Chi-restraints excluded: chain LL residue 430 THR Chi-restraints excluded: chain LL residue 437 GLN Chi-restraints excluded: chain LL residue 471 ILE Chi-restraints excluded: chain LL residue 492 ASN Chi-restraints excluded: chain LL residue 497 VAL Chi-restraints excluded: chain LL residue 540 CYS Chi-restraints excluded: chain LL residue 552 SER Chi-restraints excluded: chain LL residue 590 THR Chi-restraints excluded: chain MM residue 22 LYS Chi-restraints excluded: chain MM residue 125 LYS Chi-restraints excluded: chain MM residue 165 LEU Chi-restraints excluded: chain MM residue 250 LEU Chi-restraints excluded: chain MM residue 316 THR Chi-restraints excluded: chain MM residue 383 LEU Chi-restraints excluded: chain MM residue 426 VAL Chi-restraints excluded: chain MM residue 467 SER Chi-restraints excluded: chain MM residue 471 ILE Chi-restraints excluded: chain MM residue 492 ASN Chi-restraints excluded: chain MM residue 497 VAL Chi-restraints excluded: chain MM residue 540 CYS Chi-restraints excluded: chain MM residue 552 SER Chi-restraints excluded: chain MM residue 586 SER Chi-restraints excluded: chain MM residue 597 ASN Chi-restraints excluded: chain MM residue 614 ARG Chi-restraints excluded: chain NN residue 57 GLU Chi-restraints excluded: chain NN residue 152 SER Chi-restraints excluded: chain NN residue 165 LEU Chi-restraints excluded: chain NN residue 205 ARG Chi-restraints excluded: chain NN residue 209 LEU Chi-restraints excluded: chain NN residue 216 ARG Chi-restraints excluded: chain NN residue 225 LEU Chi-restraints excluded: chain NN residue 250 LEU Chi-restraints excluded: chain NN residue 300 ASN Chi-restraints excluded: chain NN residue 384 GLU Chi-restraints excluded: chain NN residue 461 LEU Chi-restraints excluded: chain NN residue 492 ASN Chi-restraints excluded: chain NN residue 497 VAL Chi-restraints excluded: chain NN residue 509 VAL Chi-restraints excluded: chain NN residue 540 CYS Chi-restraints excluded: chain NN residue 552 SER Chi-restraints excluded: chain NN residue 558 SER Chi-restraints excluded: chain OO residue 14 VAL Chi-restraints excluded: chain OO residue 84 LEU Chi-restraints excluded: chain OO residue 152 SER Chi-restraints excluded: chain OO residue 205 ARG Chi-restraints excluded: chain OO residue 209 LEU Chi-restraints excluded: chain OO residue 474 MET Chi-restraints excluded: chain OO residue 492 ASN Chi-restraints excluded: chain OO residue 497 VAL Chi-restraints excluded: chain OO residue 540 CYS Chi-restraints excluded: chain OO residue 586 SER Chi-restraints excluded: chain PP residue 14 VAL Chi-restraints excluded: chain PP residue 205 ARG Chi-restraints excluded: chain PP residue 250 LEU Chi-restraints excluded: chain PP residue 312 LYS Chi-restraints excluded: chain PP residue 430 THR Chi-restraints excluded: chain PP residue 437 GLN Chi-restraints excluded: chain PP residue 460 LEU Chi-restraints excluded: chain PP residue 467 SER Chi-restraints excluded: chain PP residue 492 ASN Chi-restraints excluded: chain PP residue 497 VAL Chi-restraints excluded: chain PP residue 540 CYS Chi-restraints excluded: chain PP residue 558 SER Chi-restraints excluded: chain PP residue 590 THR Chi-restraints excluded: chain PP residue 617 GLU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1952 random chunks: chunk 1711 optimal weight: 5.9990 chunk 1802 optimal weight: 7.9990 chunk 1644 optimal weight: 9.9990 chunk 1753 optimal weight: 10.0000 chunk 1801 optimal weight: 0.9990 chunk 1055 optimal weight: 9.9990 chunk 763 optimal weight: 9.9990 chunk 1376 optimal weight: 20.0000 chunk 538 optimal weight: 7.9990 chunk 1584 optimal weight: 4.9990 chunk 1658 optimal weight: 4.9990 overall best weight: 4.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 36 ASN ** A 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 238 ASN A 476 ASN B 238 ASN B 476 ASN B 597 ASN C 19 ASN C 36 ASN C 39 ASN ** C 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 99 ASN C 238 ASN C 597 ASN D 476 ASN ** D 547 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 36 ASN E 80 ASN E 238 ASN E 476 ASN ** F 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 238 ASN F 476 ASN F 556 GLN G 36 ASN G 39 ASN G 99 ASN G 238 ASN G 597 ASN H 36 ASN H 238 ASN H 476 ASN I 36 ASN ** I 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 238 ASN ** I 476 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 547 HIS J 238 ASN J 476 ASN J 597 ASN K 19 ASN ** K 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 238 ASN L 36 ASN L 344 GLN L 476 ASN ** L 547 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 238 ASN ** M 591 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 238 ASN N 597 ASN O 39 ASN O 99 ASN ** O 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 300 ASN O 344 GLN P 36 ASN P 476 ASN ** P 547 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AA 238 ASN AA 476 ASN AA 556 GLN AA 597 ASN BB 39 ASN ** BB 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BB 99 ASN ** BB 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BB 238 ASN BB 476 ASN CC 36 ASN CC 238 ASN CC 476 ASN ** CC 547 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** DD 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DD 238 ASN EE 137 ASN EE 238 ASN EE 597 ASN FF 19 ASN ** FF 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** FF 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** FF 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** FF 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** FF 238 ASN FF 476 ASN ** GG 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** GG 238 ASN GG 300 ASN HH 36 ASN HH 238 ASN HH 344 GLN ** HH 591 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** II 597 ASN JJ 238 ASN KK 238 ASN KK 300 ASN KK 476 ASN LL 36 ASN ** LL 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** LL 238 ASN MM 74 GLN MM 76 ASN MM 238 ASN MM 300 ASN ** MM 591 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** MM 597 ASN ** NN 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** NN 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** NN 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** NN 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** NN 238 ASN OO 36 ASN ** OO 478 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** OO 547 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** PP 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** PP 238 ASN PP 344 GLN Total number of N/Q/H flips: 87 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8216 moved from start: 0.3487 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.088 157180 Z= 0.497 Angle : 0.759 13.469 213432 Z= 0.383 Chirality : 0.053 0.248 24160 Planarity : 0.006 0.053 27772 Dihedral : 6.682 59.337 22976 Min Nonbonded Distance : 2.041 Molprobity Statistics. All-atom Clashscore : 7.09 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.94 % Favored : 93.06 % Rotamer: Outliers : 4.08 % Allowed : 17.20 % Favored : 78.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.03 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.87 (0.06), residues: 19488 helix: 0.38 (0.08), residues: 4228 sheet: 0.07 (0.07), residues: 5600 loop : -1.41 (0.06), residues: 9660 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRPNN 447 HIS 0.008 0.002 HIS J 187 PHE 0.044 0.002 PHEOO 462 TYR 0.017 0.002 TYR P 249 ARG 0.010 0.001 ARGPP 581 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 38976 Ramachandran restraints generated. 19488 Oldfield, 0 Emsley, 19488 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 38976 Ramachandran restraints generated. 19488 Oldfield, 0 Emsley, 19488 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2778 residues out of total 17312 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 698 poor density : 2080 time to evaluate : 13.429 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: A 384 GLU cc_start: 0.8044 (OUTLIER) cc_final: 0.7764 (tt0) REVERT: A 597 ASN cc_start: 0.8294 (t0) cc_final: 0.7863 (t0) REVERT: A 612 GLN cc_start: 0.8505 (OUTLIER) cc_final: 0.7778 (mp10) REVERT: B 383 LEU cc_start: 0.8714 (OUTLIER) cc_final: 0.8420 (tt) REVERT: B 562 LYS cc_start: 0.8045 (ttmt) cc_final: 0.7297 (tppt) REVERT: B 612 GLN cc_start: 0.8566 (OUTLIER) cc_final: 0.7662 (mp10) REVERT: B 614 ARG cc_start: 0.8566 (OUTLIER) cc_final: 0.8033 (ttp80) REVERT: B 617 GLU cc_start: 0.7316 (OUTLIER) cc_final: 0.6886 (mm-30) REVERT: C 407 GLN cc_start: 0.6887 (OUTLIER) cc_final: 0.6480 (mt0) REVERT: C 461 LEU cc_start: 0.8413 (OUTLIER) cc_final: 0.8043 (pt) REVERT: D 205 ARG cc_start: 0.8493 (OUTLIER) cc_final: 0.8109 (mtp85) REVERT: D 421 LYS cc_start: 0.8253 (ttpp) cc_final: 0.7993 (ttpt) REVERT: D 585 MET cc_start: 0.8217 (mtm) cc_final: 0.7940 (mtt) REVERT: D 612 GLN cc_start: 0.8568 (OUTLIER) cc_final: 0.7627 (mp10) REVERT: E 360 SER cc_start: 0.8460 (m) cc_final: 0.8248 (t) REVERT: E 421 LYS cc_start: 0.8347 (ttpp) cc_final: 0.7856 (ttpt) REVERT: E 440 LYS cc_start: 0.7923 (mttt) cc_final: 0.7651 (mttp) REVERT: E 597 ASN cc_start: 0.8192 (t0) cc_final: 0.7787 (t0) REVERT: F 323 ARG cc_start: 0.8008 (OUTLIER) cc_final: 0.7636 (ttp-110) REVERT: F 383 LEU cc_start: 0.8837 (OUTLIER) cc_final: 0.8523 (tt) REVERT: F 417 GLU cc_start: 0.7074 (pp20) cc_final: 0.6809 (pp20) REVERT: F 461 LEU cc_start: 0.8483 (pt) cc_final: 0.8187 (pp) REVERT: F 556 GLN cc_start: 0.8644 (OUTLIER) cc_final: 0.8122 (tp40) REVERT: F 562 LYS cc_start: 0.8140 (ttmt) cc_final: 0.7412 (tppt) REVERT: F 585 MET cc_start: 0.8094 (mtm) cc_final: 0.7748 (mtt) REVERT: F 597 ASN cc_start: 0.8119 (t0) cc_final: 0.7863 (t0) REVERT: G 205 ARG cc_start: 0.8579 (OUTLIER) cc_final: 0.8186 (mtp85) REVERT: G 383 LEU cc_start: 0.8531 (OUTLIER) cc_final: 0.8275 (tt) REVERT: G 384 GLU cc_start: 0.7902 (OUTLIER) cc_final: 0.7615 (tp30) REVERT: G 421 LYS cc_start: 0.8260 (ttpp) cc_final: 0.7771 (pttt) REVERT: G 474 MET cc_start: 0.8254 (OUTLIER) cc_final: 0.7904 (ptp) REVERT: H 421 LYS cc_start: 0.8296 (ttpp) cc_final: 0.7926 (ttpt) REVERT: H 585 MET cc_start: 0.8322 (mtm) cc_final: 0.8017 (mtt) REVERT: H 597 ASN cc_start: 0.8224 (OUTLIER) cc_final: 0.7747 (t0) REVERT: I 383 LEU cc_start: 0.8719 (OUTLIER) cc_final: 0.8431 (tt) REVERT: I 421 LYS cc_start: 0.8342 (ttpp) cc_final: 0.7883 (ttpt) REVERT: I 617 GLU cc_start: 0.7525 (OUTLIER) cc_final: 0.7144 (mm-30) REVERT: J 383 LEU cc_start: 0.8604 (OUTLIER) cc_final: 0.8306 (tt) REVERT: J 421 LYS cc_start: 0.8283 (ttpt) cc_final: 0.7965 (pttt) REVERT: J 461 LEU cc_start: 0.8534 (OUTLIER) cc_final: 0.8221 (pp) REVERT: J 556 GLN cc_start: 0.8589 (OUTLIER) cc_final: 0.7372 (tp40) REVERT: J 612 GLN cc_start: 0.8537 (OUTLIER) cc_final: 0.7782 (mp10) REVERT: K 164 ARG cc_start: 0.8180 (mmt180) cc_final: 0.7946 (mmt-90) REVERT: K 205 ARG cc_start: 0.8540 (OUTLIER) cc_final: 0.8116 (mtp85) REVERT: K 384 GLU cc_start: 0.7883 (OUTLIER) cc_final: 0.7547 (tp30) REVERT: K 407 GLN cc_start: 0.6945 (OUTLIER) cc_final: 0.6526 (mt0) REVERT: K 421 LYS cc_start: 0.8137 (ttpp) cc_final: 0.7839 (ttmt) REVERT: K 461 LEU cc_start: 0.8459 (OUTLIER) cc_final: 0.8117 (pt) REVERT: K 556 GLN cc_start: 0.8192 (tt0) cc_final: 0.7871 (tp40) REVERT: L 384 GLU cc_start: 0.7714 (OUTLIER) cc_final: 0.7488 (tp30) REVERT: L 474 MET cc_start: 0.8398 (OUTLIER) cc_final: 0.7904 (mtp) REVERT: L 585 MET cc_start: 0.8312 (mtm) cc_final: 0.8105 (mtt) REVERT: L 597 ASN cc_start: 0.8191 (OUTLIER) cc_final: 0.7876 (t0) REVERT: M 617 GLU cc_start: 0.7521 (OUTLIER) cc_final: 0.7141 (mm-30) REVERT: N 383 LEU cc_start: 0.8643 (OUTLIER) cc_final: 0.8324 (tt) REVERT: N 417 GLU cc_start: 0.7177 (pp20) cc_final: 0.6830 (pp20) REVERT: N 545 SER cc_start: 0.8013 (m) cc_final: 0.7657 (p) REVERT: N 561 VAL cc_start: 0.9056 (p) cc_final: 0.8840 (p) REVERT: N 614 ARG cc_start: 0.8602 (OUTLIER) cc_final: 0.8093 (ttp80) REVERT: O 383 LEU cc_start: 0.8859 (tp) cc_final: 0.8602 (tt) REVERT: O 384 GLU cc_start: 0.7994 (OUTLIER) cc_final: 0.7548 (tp30) REVERT: O 469 LYS cc_start: 0.8472 (OUTLIER) cc_final: 0.8178 (ptpt) REVERT: O 597 ASN cc_start: 0.8195 (t0) cc_final: 0.7681 (t0) REVERT: P 205 ARG cc_start: 0.8597 (OUTLIER) cc_final: 0.8004 (mtp85) REVERT: P 471 ILE cc_start: 0.8702 (mt) cc_final: 0.8314 (pt) REVERT: P 474 MET cc_start: 0.8381 (OUTLIER) cc_final: 0.7869 (mtp) REVERT: AA 323 ARG cc_start: 0.8000 (OUTLIER) cc_final: 0.7717 (ttp-110) REVERT: AA 383 LEU cc_start: 0.8725 (OUTLIER) cc_final: 0.8427 (tt) REVERT: AA 417 GLU cc_start: 0.7100 (pp20) cc_final: 0.6824 (pp20) REVERT: AA 433 GLU cc_start: 0.7591 (OUTLIER) cc_final: 0.7243 (tt0) REVERT: AA 585 MET cc_start: 0.8177 (mtm) cc_final: 0.7780 (mtt) REVERT: BB 164 ARG cc_start: 0.8142 (mmt180) cc_final: 0.7935 (mmt-90) REVERT: BB 205 ARG cc_start: 0.8561 (OUTLIER) cc_final: 0.8137 (mtp85) REVERT: BB 250 LEU cc_start: 0.8668 (OUTLIER) cc_final: 0.8327 (mm) REVERT: BB 384 GLU cc_start: 0.7753 (OUTLIER) cc_final: 0.7450 (tp30) REVERT: BB 440 LYS cc_start: 0.7989 (mttt) cc_final: 0.7710 (mttp) REVERT: CC 384 GLU cc_start: 0.7875 (OUTLIER) cc_final: 0.7578 (tp30) REVERT: CC 421 LYS cc_start: 0.8289 (ttpp) cc_final: 0.8040 (ttpt) REVERT: CC 474 MET cc_start: 0.8266 (OUTLIER) cc_final: 0.7777 (mtp) REVERT: CC 585 MET cc_start: 0.8321 (mtm) cc_final: 0.8001 (mtt) REVERT: CC 617 GLU cc_start: 0.7401 (OUTLIER) cc_final: 0.7136 (mm-30) REVERT: DD 312 LYS cc_start: 0.8681 (OUTLIER) cc_final: 0.8342 (mtmt) REVERT: DD 360 SER cc_start: 0.8555 (m) cc_final: 0.8322 (t) REVERT: DD 425 LYS cc_start: 0.8839 (OUTLIER) cc_final: 0.8582 (mtpt) REVERT: DD 597 ASN cc_start: 0.8301 (t0) cc_final: 0.7880 (t0) REVERT: DD 617 GLU cc_start: 0.7524 (OUTLIER) cc_final: 0.7157 (mm-30) REVERT: EE 247 LYS cc_start: 0.8321 (tttm) cc_final: 0.8065 (mmpt) REVERT: EE 383 LEU cc_start: 0.8814 (OUTLIER) cc_final: 0.8510 (tt) REVERT: EE 417 GLU cc_start: 0.7207 (pp20) cc_final: 0.6922 (pp20) REVERT: EE 585 MET cc_start: 0.8243 (mtm) cc_final: 0.7871 (mtt) REVERT: EE 617 GLU cc_start: 0.7251 (OUTLIER) cc_final: 0.6845 (mm-30) REVERT: FF 205 ARG cc_start: 0.8537 (OUTLIER) cc_final: 0.8113 (mtp85) REVERT: FF 250 LEU cc_start: 0.8708 (OUTLIER) cc_final: 0.8466 (mm) REVERT: FF 383 LEU cc_start: 0.8835 (tp) cc_final: 0.8397 (tt) REVERT: FF 384 GLU cc_start: 0.8103 (OUTLIER) cc_final: 0.7767 (tp30) REVERT: FF 447 TRP cc_start: 0.7816 (t60) cc_final: 0.7609 (p-90) REVERT: FF 461 LEU cc_start: 0.8485 (OUTLIER) cc_final: 0.8254 (pt) REVERT: FF 585 MET cc_start: 0.7028 (mtt) cc_final: 0.6542 (mtm) REVERT: GG 474 MET cc_start: 0.8410 (OUTLIER) cc_final: 0.7960 (mtp) REVERT: GG 597 ASN cc_start: 0.8200 (m-40) cc_final: 0.7919 (t0) REVERT: HH 107 LYS cc_start: 0.8060 (mmmm) cc_final: 0.7576 (mtmm) REVERT: HH 558 SER cc_start: 0.9129 (OUTLIER) cc_final: 0.8893 (m) REVERT: HH 617 GLU cc_start: 0.7498 (OUTLIER) cc_final: 0.7130 (mm-30) REVERT: II 383 LEU cc_start: 0.8644 (OUTLIER) cc_final: 0.8319 (tt) REVERT: II 417 GLU cc_start: 0.7200 (pp20) cc_final: 0.6851 (pp20) REVERT: II 461 LEU cc_start: 0.8306 (pp) cc_final: 0.8075 (pp) REVERT: II 617 GLU cc_start: 0.7342 (OUTLIER) cc_final: 0.6912 (mm-30) REVERT: JJ 250 LEU cc_start: 0.8761 (OUTLIER) cc_final: 0.8532 (mm) REVERT: JJ 356 MET cc_start: 0.5597 (mmp) cc_final: 0.4843 (ppp) REVERT: JJ 384 GLU cc_start: 0.7889 (OUTLIER) cc_final: 0.7463 (tp30) REVERT: JJ 421 LYS cc_start: 0.8172 (ttpp) cc_final: 0.7661 (pttt) REVERT: JJ 425 LYS cc_start: 0.8499 (OUTLIER) cc_final: 0.8171 (mtpt) REVERT: JJ 433 GLU cc_start: 0.7609 (OUTLIER) cc_final: 0.7188 (tt0) REVERT: JJ 461 LEU cc_start: 0.8441 (OUTLIER) cc_final: 0.8084 (pt) REVERT: KK 164 ARG cc_start: 0.8187 (mmt180) cc_final: 0.7919 (mmt-90) REVERT: KK 471 ILE cc_start: 0.8672 (mt) cc_final: 0.8242 (pt) REVERT: KK 597 ASN cc_start: 0.8166 (m-40) cc_final: 0.7890 (t0) REVERT: LL 383 LEU cc_start: 0.8703 (OUTLIER) cc_final: 0.8402 (tt) REVERT: LL 471 ILE cc_start: 0.8654 (OUTLIER) cc_final: 0.8185 (pt) REVERT: MM 383 LEU cc_start: 0.8770 (OUTLIER) cc_final: 0.8462 (tt) REVERT: MM 421 LYS cc_start: 0.8158 (ttpt) cc_final: 0.7615 (pttt) REVERT: MM 461 LEU cc_start: 0.8368 (pp) cc_final: 0.8047 (pp) REVERT: MM 471 ILE cc_start: 0.8693 (OUTLIER) cc_final: 0.8221 (pt) REVERT: MM 545 SER cc_start: 0.7884 (m) cc_final: 0.7549 (p) REVERT: MM 614 ARG cc_start: 0.8615 (OUTLIER) cc_final: 0.8024 (ttp80) REVERT: NN 72 GLN cc_start: 0.6968 (OUTLIER) cc_final: 0.6680 (pm20) REVERT: NN 205 ARG cc_start: 0.8522 (OUTLIER) cc_final: 0.8070 (mtp85) REVERT: NN 209 LEU cc_start: 0.9066 (OUTLIER) cc_final: 0.8755 (tp) REVERT: NN 250 LEU cc_start: 0.8699 (OUTLIER) cc_final: 0.8450 (mm) REVERT: NN 384 GLU cc_start: 0.7788 (OUTLIER) cc_final: 0.7438 (tp30) REVERT: NN 421 LYS cc_start: 0.8292 (ttpp) cc_final: 0.7860 (ttmm) REVERT: NN 461 LEU cc_start: 0.8417 (OUTLIER) cc_final: 0.8102 (pt) REVERT: OO 205 ARG cc_start: 0.8559 (OUTLIER) cc_final: 0.7988 (mtp85) REVERT: OO 209 LEU cc_start: 0.8911 (OUTLIER) cc_final: 0.8512 (tp) REVERT: OO 471 ILE cc_start: 0.8757 (mt) cc_final: 0.8338 (pt) REVERT: OO 474 MET cc_start: 0.8377 (OUTLIER) cc_final: 0.7827 (mtp) REVERT: PP 421 LYS cc_start: 0.8288 (ttpp) cc_final: 0.7941 (ttpt) REVERT: PP 558 SER cc_start: 0.9133 (OUTLIER) cc_final: 0.8888 (m) REVERT: PP 585 MET cc_start: 0.7018 (mtt) cc_final: 0.6619 (mtm) REVERT: PP 617 GLU cc_start: 0.7594 (OUTLIER) cc_final: 0.7218 (mm-30) outliers start: 698 outliers final: 412 residues processed: 2515 average time/residue: 1.9976 time to fit residues: 7552.1139 Evaluate side-chains 2509 residues out of total 17312 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 494 poor density : 2015 time to evaluate : 13.059 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 14 VAL Chi-restraints excluded: chain A residue 84 LEU Chi-restraints excluded: chain A residue 106 SER Chi-restraints excluded: chain A residue 133 VAL Chi-restraints excluded: chain A residue 148 LEU Chi-restraints excluded: chain A residue 172 MET Chi-restraints excluded: chain A residue 205 ARG Chi-restraints excluded: chain A residue 225 LEU Chi-restraints excluded: chain A residue 384 GLU Chi-restraints excluded: chain A residue 406 SER Chi-restraints excluded: chain A residue 492 ASN Chi-restraints excluded: chain A residue 497 VAL Chi-restraints excluded: chain A residue 540 CYS Chi-restraints excluded: chain A residue 612 GLN Chi-restraints excluded: chain A residue 615 LEU Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 106 SER Chi-restraints excluded: chain B residue 133 VAL Chi-restraints excluded: chain B residue 316 THR Chi-restraints excluded: chain B residue 383 LEU Chi-restraints excluded: chain B residue 404 LEU Chi-restraints excluded: chain B residue 406 SER Chi-restraints excluded: chain B residue 426 VAL Chi-restraints excluded: chain B residue 431 VAL Chi-restraints excluded: chain B residue 467 SER Chi-restraints excluded: chain B residue 492 ASN Chi-restraints excluded: chain B residue 497 VAL Chi-restraints excluded: chain B residue 519 VAL Chi-restraints excluded: chain B residue 586 SER Chi-restraints excluded: chain B residue 590 THR Chi-restraints excluded: chain B residue 612 GLN Chi-restraints excluded: chain B residue 614 ARG Chi-restraints excluded: chain B residue 617 GLU Chi-restraints excluded: chain C residue 23 LEU Chi-restraints excluded: chain C residue 57 GLU Chi-restraints excluded: chain C residue 148 LEU Chi-restraints excluded: chain C residue 150 LEU Chi-restraints excluded: chain C residue 172 MET Chi-restraints excluded: chain C residue 216 ARG Chi-restraints excluded: chain C residue 225 LEU Chi-restraints excluded: chain C residue 316 THR Chi-restraints excluded: chain C residue 404 LEU Chi-restraints excluded: chain C residue 406 SER Chi-restraints excluded: chain C residue 407 GLN Chi-restraints excluded: chain C residue 430 THR Chi-restraints excluded: chain C residue 461 LEU Chi-restraints excluded: chain C residue 492 ASN Chi-restraints excluded: chain C residue 519 VAL Chi-restraints excluded: chain C residue 540 CYS Chi-restraints excluded: chain C residue 558 SER Chi-restraints excluded: chain C residue 586 SER Chi-restraints excluded: chain C residue 590 THR Chi-restraints excluded: chain C residue 597 ASN Chi-restraints excluded: chain D residue 14 VAL Chi-restraints excluded: chain D residue 82 GLU Chi-restraints excluded: chain D residue 84 LEU Chi-restraints excluded: chain D residue 165 LEU Chi-restraints excluded: chain D residue 205 ARG Chi-restraints excluded: chain D residue 225 LEU Chi-restraints excluded: chain D residue 404 LEU Chi-restraints excluded: chain D residue 406 SER Chi-restraints excluded: chain D residue 431 VAL Chi-restraints excluded: chain D residue 497 VAL Chi-restraints excluded: chain D residue 519 VAL Chi-restraints excluded: chain D residue 586 SER Chi-restraints excluded: chain D residue 612 GLN Chi-restraints excluded: chain E residue 14 VAL Chi-restraints excluded: chain E residue 84 LEU Chi-restraints excluded: chain E residue 106 SER Chi-restraints excluded: chain E residue 148 LEU Chi-restraints excluded: chain E residue 205 ARG Chi-restraints excluded: chain E residue 225 LEU Chi-restraints excluded: chain E residue 406 SER Chi-restraints excluded: chain E residue 474 MET Chi-restraints excluded: chain E residue 492 ASN Chi-restraints excluded: chain E residue 497 VAL Chi-restraints excluded: chain E residue 540 CYS Chi-restraints excluded: chain E residue 590 THR Chi-restraints excluded: chain F residue 14 VAL Chi-restraints excluded: chain F residue 84 LEU Chi-restraints excluded: chain F residue 165 LEU Chi-restraints excluded: chain F residue 316 THR Chi-restraints excluded: chain F residue 323 ARG Chi-restraints excluded: chain F residue 383 LEU Chi-restraints excluded: chain F residue 404 LEU Chi-restraints excluded: chain F residue 406 SER Chi-restraints excluded: chain F residue 426 VAL Chi-restraints excluded: chain F residue 431 VAL Chi-restraints excluded: chain F residue 492 ASN Chi-restraints excluded: chain F residue 497 VAL Chi-restraints excluded: chain F residue 519 VAL Chi-restraints excluded: chain F residue 556 GLN Chi-restraints excluded: chain F residue 586 SER Chi-restraints excluded: chain F residue 590 THR Chi-restraints excluded: chain G residue 36 ASN Chi-restraints excluded: chain G residue 57 GLU Chi-restraints excluded: chain G residue 115 GLU Chi-restraints excluded: chain G residue 125 LYS Chi-restraints excluded: chain G residue 148 LEU Chi-restraints excluded: chain G residue 150 LEU Chi-restraints excluded: chain G residue 152 SER Chi-restraints excluded: chain G residue 172 MET Chi-restraints excluded: chain G residue 205 ARG Chi-restraints excluded: chain G residue 216 ARG Chi-restraints excluded: chain G residue 225 LEU Chi-restraints excluded: chain G residue 383 LEU Chi-restraints excluded: chain G residue 384 GLU Chi-restraints excluded: chain G residue 406 SER Chi-restraints excluded: chain G residue 471 ILE Chi-restraints excluded: chain G residue 474 MET Chi-restraints excluded: chain G residue 492 ASN Chi-restraints excluded: chain G residue 497 VAL Chi-restraints excluded: chain G residue 519 VAL Chi-restraints excluded: chain G residue 540 CYS Chi-restraints excluded: chain G residue 558 SER Chi-restraints excluded: chain G residue 586 SER Chi-restraints excluded: chain G residue 590 THR Chi-restraints excluded: chain H residue 14 VAL Chi-restraints excluded: chain H residue 82 GLU Chi-restraints excluded: chain H residue 84 LEU Chi-restraints excluded: chain H residue 106 SER Chi-restraints excluded: chain H residue 165 LEU Chi-restraints excluded: chain H residue 225 LEU Chi-restraints excluded: chain H residue 406 SER Chi-restraints excluded: chain H residue 431 VAL Chi-restraints excluded: chain H residue 467 SER Chi-restraints excluded: chain H residue 492 ASN Chi-restraints excluded: chain H residue 497 VAL Chi-restraints excluded: chain H residue 519 VAL Chi-restraints excluded: chain H residue 586 SER Chi-restraints excluded: chain H residue 597 ASN Chi-restraints excluded: chain H residue 628 ILE Chi-restraints excluded: chain I residue 14 VAL Chi-restraints excluded: chain I residue 84 LEU Chi-restraints excluded: chain I residue 125 LYS Chi-restraints excluded: chain I residue 148 LEU Chi-restraints excluded: chain I residue 205 ARG Chi-restraints excluded: chain I residue 225 LEU Chi-restraints excluded: chain I residue 383 LEU Chi-restraints excluded: chain I residue 406 SER Chi-restraints excluded: chain I residue 474 MET Chi-restraints excluded: chain I residue 492 ASN Chi-restraints excluded: chain I residue 497 VAL Chi-restraints excluded: chain I residue 540 CYS Chi-restraints excluded: chain I residue 590 THR Chi-restraints excluded: chain I residue 617 GLU Chi-restraints excluded: chain J residue 22 LYS Chi-restraints excluded: chain J residue 84 LEU Chi-restraints excluded: chain J residue 105 PHE Chi-restraints excluded: chain J residue 133 VAL Chi-restraints excluded: chain J residue 148 LEU Chi-restraints excluded: chain J residue 234 LYS Chi-restraints excluded: chain J residue 316 THR Chi-restraints excluded: chain J residue 383 LEU Chi-restraints excluded: chain J residue 404 LEU Chi-restraints excluded: chain J residue 406 SER Chi-restraints excluded: chain J residue 426 VAL Chi-restraints excluded: chain J residue 431 VAL Chi-restraints excluded: chain J residue 461 LEU Chi-restraints excluded: chain J residue 467 SER Chi-restraints excluded: chain J residue 492 ASN Chi-restraints excluded: chain J residue 497 VAL Chi-restraints excluded: chain J residue 519 VAL Chi-restraints excluded: chain J residue 556 GLN Chi-restraints excluded: chain J residue 586 SER Chi-restraints excluded: chain J residue 590 THR Chi-restraints excluded: chain J residue 612 GLN Chi-restraints excluded: chain K residue 125 LYS Chi-restraints excluded: chain K residue 148 LEU Chi-restraints excluded: chain K residue 150 LEU Chi-restraints excluded: chain K residue 152 SER Chi-restraints excluded: chain K residue 172 MET Chi-restraints excluded: chain K residue 205 ARG Chi-restraints excluded: chain K residue 225 LEU Chi-restraints excluded: chain K residue 384 GLU Chi-restraints excluded: chain K residue 404 LEU Chi-restraints excluded: chain K residue 406 SER Chi-restraints excluded: chain K residue 407 GLN Chi-restraints excluded: chain K residue 461 LEU Chi-restraints excluded: chain K residue 492 ASN Chi-restraints excluded: chain K residue 519 VAL Chi-restraints excluded: chain K residue 558 SER Chi-restraints excluded: chain K residue 586 SER Chi-restraints excluded: chain K residue 617 GLU Chi-restraints excluded: chain L residue 14 VAL Chi-restraints excluded: chain L residue 165 LEU Chi-restraints excluded: chain L residue 225 LEU Chi-restraints excluded: chain L residue 384 GLU Chi-restraints excluded: chain L residue 406 SER Chi-restraints excluded: chain L residue 474 MET Chi-restraints excluded: chain L residue 492 ASN Chi-restraints excluded: chain L residue 552 SER Chi-restraints excluded: chain L residue 586 SER Chi-restraints excluded: chain L residue 597 ASN Chi-restraints excluded: chain M residue 14 VAL Chi-restraints excluded: chain M residue 84 LEU Chi-restraints excluded: chain M residue 106 SER Chi-restraints excluded: chain M residue 148 LEU Chi-restraints excluded: chain M residue 205 ARG Chi-restraints excluded: chain M residue 225 LEU Chi-restraints excluded: chain M residue 336 LEU Chi-restraints excluded: chain M residue 406 SER Chi-restraints excluded: chain M residue 437 GLN Chi-restraints excluded: chain M residue 492 ASN Chi-restraints excluded: chain M residue 497 VAL Chi-restraints excluded: chain M residue 540 CYS Chi-restraints excluded: chain M residue 558 SER Chi-restraints excluded: chain M residue 590 THR Chi-restraints excluded: chain M residue 617 GLU Chi-restraints excluded: chain N residue 22 LYS Chi-restraints excluded: chain N residue 57 GLU Chi-restraints excluded: chain N residue 84 LEU Chi-restraints excluded: chain N residue 106 SER Chi-restraints excluded: chain N residue 250 LEU Chi-restraints excluded: chain N residue 316 THR Chi-restraints excluded: chain N residue 383 LEU Chi-restraints excluded: chain N residue 426 VAL Chi-restraints excluded: chain N residue 431 VAL Chi-restraints excluded: chain N residue 492 ASN Chi-restraints excluded: chain N residue 497 VAL Chi-restraints excluded: chain N residue 519 VAL Chi-restraints excluded: chain N residue 540 CYS Chi-restraints excluded: chain N residue 586 SER Chi-restraints excluded: chain N residue 590 THR Chi-restraints excluded: chain N residue 614 ARG Chi-restraints excluded: chain O residue 57 GLU Chi-restraints excluded: chain O residue 125 LYS Chi-restraints excluded: chain O residue 150 LEU Chi-restraints excluded: chain O residue 152 SER Chi-restraints excluded: chain O residue 216 ARG Chi-restraints excluded: chain O residue 384 GLU Chi-restraints excluded: chain O residue 425 LYS Chi-restraints excluded: chain O residue 467 SER Chi-restraints excluded: chain O residue 469 LYS Chi-restraints excluded: chain O residue 492 ASN Chi-restraints excluded: chain O residue 497 VAL Chi-restraints excluded: chain O residue 540 CYS Chi-restraints excluded: chain O residue 558 SER Chi-restraints excluded: chain O residue 586 SER Chi-restraints excluded: chain O residue 617 GLU Chi-restraints excluded: chain P residue 14 VAL Chi-restraints excluded: chain P residue 84 LEU Chi-restraints excluded: chain P residue 152 SER Chi-restraints excluded: chain P residue 205 ARG Chi-restraints excluded: chain P residue 431 VAL Chi-restraints excluded: chain P residue 467 SER Chi-restraints excluded: chain P residue 474 MET Chi-restraints excluded: chain P residue 492 ASN Chi-restraints excluded: chain P residue 497 VAL Chi-restraints excluded: chain P residue 519 VAL Chi-restraints excluded: chain P residue 586 SER Chi-restraints excluded: chain AA residue 84 LEU Chi-restraints excluded: chain AA residue 125 LYS Chi-restraints excluded: chain AA residue 133 VAL Chi-restraints excluded: chain AA residue 165 LEU Chi-restraints excluded: chain AA residue 250 LEU Chi-restraints excluded: chain AA residue 316 THR Chi-restraints excluded: chain AA residue 323 ARG Chi-restraints excluded: chain AA residue 383 LEU Chi-restraints excluded: chain AA residue 404 LEU Chi-restraints excluded: chain AA residue 406 SER Chi-restraints excluded: chain AA residue 426 VAL Chi-restraints excluded: chain AA residue 431 VAL Chi-restraints excluded: chain AA residue 433 GLU Chi-restraints excluded: chain AA residue 492 ASN Chi-restraints excluded: chain AA residue 497 VAL Chi-restraints excluded: chain AA residue 519 VAL Chi-restraints excluded: chain AA residue 586 SER Chi-restraints excluded: chain AA residue 590 THR Chi-restraints excluded: chain AA residue 597 ASN Chi-restraints excluded: chain BB residue 115 GLU Chi-restraints excluded: chain BB residue 125 LYS Chi-restraints excluded: chain BB residue 148 LEU Chi-restraints excluded: chain BB residue 152 SER Chi-restraints excluded: chain BB residue 172 MET Chi-restraints excluded: chain BB residue 205 ARG Chi-restraints excluded: chain BB residue 225 LEU Chi-restraints excluded: chain BB residue 250 LEU Chi-restraints excluded: chain BB residue 316 THR Chi-restraints excluded: chain BB residue 384 GLU Chi-restraints excluded: chain BB residue 406 SER Chi-restraints excluded: chain BB residue 492 ASN Chi-restraints excluded: chain BB residue 519 VAL Chi-restraints excluded: chain BB residue 540 CYS Chi-restraints excluded: chain BB residue 558 SER Chi-restraints excluded: chain BB residue 586 SER Chi-restraints excluded: chain BB residue 590 THR Chi-restraints excluded: chain CC residue 14 VAL Chi-restraints excluded: chain CC residue 165 LEU Chi-restraints excluded: chain CC residue 225 LEU Chi-restraints excluded: chain CC residue 234 LYS Chi-restraints excluded: chain CC residue 384 GLU Chi-restraints excluded: chain CC residue 406 SER Chi-restraints excluded: chain CC residue 431 VAL Chi-restraints excluded: chain CC residue 474 MET Chi-restraints excluded: chain CC residue 492 ASN Chi-restraints excluded: chain CC residue 586 SER Chi-restraints excluded: chain CC residue 617 GLU Chi-restraints excluded: chain DD residue 14 VAL Chi-restraints excluded: chain DD residue 84 LEU Chi-restraints excluded: chain DD residue 225 LEU Chi-restraints excluded: chain DD residue 250 LEU Chi-restraints excluded: chain DD residue 312 LYS Chi-restraints excluded: chain DD residue 406 SER Chi-restraints excluded: chain DD residue 423 THR Chi-restraints excluded: chain DD residue 425 LYS Chi-restraints excluded: chain DD residue 431 VAL Chi-restraints excluded: chain DD residue 492 ASN Chi-restraints excluded: chain DD residue 497 VAL Chi-restraints excluded: chain DD residue 590 THR Chi-restraints excluded: chain DD residue 617 GLU Chi-restraints excluded: chain EE residue 14 VAL Chi-restraints excluded: chain EE residue 84 LEU Chi-restraints excluded: chain EE residue 106 SER Chi-restraints excluded: chain EE residue 125 LYS Chi-restraints excluded: chain EE residue 165 LEU Chi-restraints excluded: chain EE residue 316 THR Chi-restraints excluded: chain EE residue 383 LEU Chi-restraints excluded: chain EE residue 404 LEU Chi-restraints excluded: chain EE residue 426 VAL Chi-restraints excluded: chain EE residue 431 VAL Chi-restraints excluded: chain EE residue 492 ASN Chi-restraints excluded: chain EE residue 519 VAL Chi-restraints excluded: chain EE residue 540 CYS Chi-restraints excluded: chain EE residue 586 SER Chi-restraints excluded: chain EE residue 590 THR Chi-restraints excluded: chain EE residue 597 ASN Chi-restraints excluded: chain EE residue 617 GLU Chi-restraints excluded: chain FF residue 57 GLU Chi-restraints excluded: chain FF residue 106 SER Chi-restraints excluded: chain FF residue 125 LYS Chi-restraints excluded: chain FF residue 148 LEU Chi-restraints excluded: chain FF residue 150 LEU Chi-restraints excluded: chain FF residue 205 ARG Chi-restraints excluded: chain FF residue 250 LEU Chi-restraints excluded: chain FF residue 300 ASN Chi-restraints excluded: chain FF residue 316 THR Chi-restraints excluded: chain FF residue 384 GLU Chi-restraints excluded: chain FF residue 461 LEU Chi-restraints excluded: chain FF residue 492 ASN Chi-restraints excluded: chain FF residue 497 VAL Chi-restraints excluded: chain FF residue 519 VAL Chi-restraints excluded: chain FF residue 540 CYS Chi-restraints excluded: chain FF residue 558 SER Chi-restraints excluded: chain FF residue 586 SER Chi-restraints excluded: chain FF residue 617 GLU Chi-restraints excluded: chain FF residue 628 ILE Chi-restraints excluded: chain GG residue 14 VAL Chi-restraints excluded: chain GG residue 82 GLU Chi-restraints excluded: chain GG residue 84 LEU Chi-restraints excluded: chain GG residue 406 SER Chi-restraints excluded: chain GG residue 431 VAL Chi-restraints excluded: chain GG residue 474 MET Chi-restraints excluded: chain GG residue 492 ASN Chi-restraints excluded: chain GG residue 497 VAL Chi-restraints excluded: chain GG residue 519 VAL Chi-restraints excluded: chain GG residue 586 SER Chi-restraints excluded: chain HH residue 14 VAL Chi-restraints excluded: chain HH residue 84 LEU Chi-restraints excluded: chain HH residue 106 SER Chi-restraints excluded: chain HH residue 125 LYS Chi-restraints excluded: chain HH residue 225 LEU Chi-restraints excluded: chain HH residue 250 LEU Chi-restraints excluded: chain HH residue 430 THR Chi-restraints excluded: chain HH residue 437 GLN Chi-restraints excluded: chain HH residue 467 SER Chi-restraints excluded: chain HH residue 492 ASN Chi-restraints excluded: chain HH residue 497 VAL Chi-restraints excluded: chain HH residue 540 CYS Chi-restraints excluded: chain HH residue 558 SER Chi-restraints excluded: chain HH residue 590 THR Chi-restraints excluded: chain HH residue 617 GLU Chi-restraints excluded: chain II residue 84 LEU Chi-restraints excluded: chain II residue 125 LYS Chi-restraints excluded: chain II residue 165 LEU Chi-restraints excluded: chain II residue 209 LEU Chi-restraints excluded: chain II residue 250 LEU Chi-restraints excluded: chain II residue 316 THR Chi-restraints excluded: chain II residue 383 LEU Chi-restraints excluded: chain II residue 426 VAL Chi-restraints excluded: chain II residue 467 SER Chi-restraints excluded: chain II residue 492 ASN Chi-restraints excluded: chain II residue 497 VAL Chi-restraints excluded: chain II residue 519 VAL Chi-restraints excluded: chain II residue 561 VAL Chi-restraints excluded: chain II residue 586 SER Chi-restraints excluded: chain II residue 590 THR Chi-restraints excluded: chain II residue 617 GLU Chi-restraints excluded: chain JJ residue 57 GLU Chi-restraints excluded: chain JJ residue 125 LYS Chi-restraints excluded: chain JJ residue 150 LEU Chi-restraints excluded: chain JJ residue 172 MET Chi-restraints excluded: chain JJ residue 225 LEU Chi-restraints excluded: chain JJ residue 250 LEU Chi-restraints excluded: chain JJ residue 312 LYS Chi-restraints excluded: chain JJ residue 316 THR Chi-restraints excluded: chain JJ residue 336 LEU Chi-restraints excluded: chain JJ residue 384 GLU Chi-restraints excluded: chain JJ residue 425 LYS Chi-restraints excluded: chain JJ residue 433 GLU Chi-restraints excluded: chain JJ residue 461 LEU Chi-restraints excluded: chain JJ residue 467 SER Chi-restraints excluded: chain JJ residue 492 ASN Chi-restraints excluded: chain JJ residue 497 VAL Chi-restraints excluded: chain JJ residue 519 VAL Chi-restraints excluded: chain JJ residue 540 CYS Chi-restraints excluded: chain JJ residue 558 SER Chi-restraints excluded: chain JJ residue 586 SER Chi-restraints excluded: chain KK residue 14 VAL Chi-restraints excluded: chain KK residue 82 GLU Chi-restraints excluded: chain KK residue 225 LEU Chi-restraints excluded: chain KK residue 406 SER Chi-restraints excluded: chain KK residue 492 ASN Chi-restraints excluded: chain KK residue 519 VAL Chi-restraints excluded: chain KK residue 552 SER Chi-restraints excluded: chain KK residue 586 SER Chi-restraints excluded: chain KK residue 628 ILE Chi-restraints excluded: chain LL residue 14 VAL Chi-restraints excluded: chain LL residue 84 LEU Chi-restraints excluded: chain LL residue 106 SER Chi-restraints excluded: chain LL residue 125 LYS Chi-restraints excluded: chain LL residue 225 LEU Chi-restraints excluded: chain LL residue 383 LEU Chi-restraints excluded: chain LL residue 406 SER Chi-restraints excluded: chain LL residue 425 LYS Chi-restraints excluded: chain LL residue 430 THR Chi-restraints excluded: chain LL residue 437 GLN Chi-restraints excluded: chain LL residue 471 ILE Chi-restraints excluded: chain LL residue 492 ASN Chi-restraints excluded: chain LL residue 497 VAL Chi-restraints excluded: chain LL residue 540 CYS Chi-restraints excluded: chain LL residue 590 THR Chi-restraints excluded: chain MM residue 84 LEU Chi-restraints excluded: chain MM residue 105 PHE Chi-restraints excluded: chain MM residue 125 LYS Chi-restraints excluded: chain MM residue 165 LEU Chi-restraints excluded: chain MM residue 250 LEU Chi-restraints excluded: chain MM residue 316 THR Chi-restraints excluded: chain MM residue 383 LEU Chi-restraints excluded: chain MM residue 426 VAL Chi-restraints excluded: chain MM residue 467 SER Chi-restraints excluded: chain MM residue 471 ILE Chi-restraints excluded: chain MM residue 492 ASN Chi-restraints excluded: chain MM residue 497 VAL Chi-restraints excluded: chain MM residue 519 VAL Chi-restraints excluded: chain MM residue 586 SER Chi-restraints excluded: chain MM residue 590 THR Chi-restraints excluded: chain MM residue 614 ARG Chi-restraints excluded: chain MM residue 628 ILE Chi-restraints excluded: chain NN residue 72 GLN Chi-restraints excluded: chain NN residue 150 LEU Chi-restraints excluded: chain NN residue 152 SER Chi-restraints excluded: chain NN residue 165 LEU Chi-restraints excluded: chain NN residue 172 MET Chi-restraints excluded: chain NN residue 205 ARG Chi-restraints excluded: chain NN residue 209 LEU Chi-restraints excluded: chain NN residue 216 ARG Chi-restraints excluded: chain NN residue 225 LEU Chi-restraints excluded: chain NN residue 250 LEU Chi-restraints excluded: chain NN residue 300 ASN Chi-restraints excluded: chain NN residue 384 GLU Chi-restraints excluded: chain NN residue 461 LEU Chi-restraints excluded: chain NN residue 474 MET Chi-restraints excluded: chain NN residue 492 ASN Chi-restraints excluded: chain NN residue 497 VAL Chi-restraints excluded: chain NN residue 509 VAL Chi-restraints excluded: chain NN residue 540 CYS Chi-restraints excluded: chain NN residue 558 SER Chi-restraints excluded: chain NN residue 586 SER Chi-restraints excluded: chain NN residue 590 THR Chi-restraints excluded: chain OO residue 14 VAL Chi-restraints excluded: chain OO residue 84 LEU Chi-restraints excluded: chain OO residue 152 SER Chi-restraints excluded: chain OO residue 205 ARG Chi-restraints excluded: chain OO residue 209 LEU Chi-restraints excluded: chain OO residue 474 MET Chi-restraints excluded: chain OO residue 492 ASN Chi-restraints excluded: chain OO residue 497 VAL Chi-restraints excluded: chain OO residue 519 VAL Chi-restraints excluded: chain OO residue 586 SER Chi-restraints excluded: chain PP residue 14 VAL Chi-restraints excluded: chain PP residue 84 LEU Chi-restraints excluded: chain PP residue 205 ARG Chi-restraints excluded: chain PP residue 250 LEU Chi-restraints excluded: chain PP residue 312 LYS Chi-restraints excluded: chain PP residue 430 THR Chi-restraints excluded: chain PP residue 437 GLN Chi-restraints excluded: chain PP residue 467 SER Chi-restraints excluded: chain PP residue 492 ASN Chi-restraints excluded: chain PP residue 497 VAL Chi-restraints excluded: chain PP residue 540 CYS Chi-restraints excluded: chain PP residue 558 SER Chi-restraints excluded: chain PP residue 590 THR Chi-restraints excluded: chain PP residue 617 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1952 random chunks: chunk 1747 optimal weight: 6.9990 chunk 1151 optimal weight: 4.9990 chunk 1853 optimal weight: 5.9990 chunk 1131 optimal weight: 6.9990 chunk 879 optimal weight: 4.9990 chunk 1288 optimal weight: 3.9990 chunk 1944 optimal weight: 0.4980 chunk 1789 optimal weight: 0.0670 chunk 1548 optimal weight: 5.9990 chunk 160 optimal weight: 20.0000 chunk 1196 optimal weight: 10.0000 overall best weight: 2.9124 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 36 ASN ** A 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 476 ASN B 476 ASN B 597 ASN C 36 ASN ** C 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 597 ASN D 476 ASN ** D 547 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 36 ASN ** E 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 476 ASN ** F 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 476 ASN ** G 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 36 ASN ** H 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 476 ASN I 36 ASN ** I 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 476 ASN J 476 ASN J 597 ASN ** K 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 300 ASN L 36 ASN L 300 ASN L 476 ASN ** L 547 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 80 ASN N 597 ASN O 39 ASN O 99 ASN ** O 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 344 GLN P 300 ASN P 476 ASN ** P 547 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AA 476 ASN AA 597 ASN ** BB 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BB 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BB 476 ASN CC 36 ASN CC 300 ASN CC 476 ASN ** CC 547 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** DD 80 ASN EE 597 ASN ** FF 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** FF 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** FF 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** FF 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** FF 476 ASN ** GG 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** GG 300 ASN GG 478 GLN HH 36 ASN ** HH 591 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** II 597 ASN JJ 145 ASN KK 300 ASN KK 476 ASN LL 36 ASN ** LL 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** LL 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** MM 591 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** NN 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** NN 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** NN 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** NN 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** OO 36 ASN ** OO 547 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** PP 591 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 45 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8211 moved from start: 0.3511 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.267 157180 Z= 0.437 Angle : 0.837 59.161 213432 Z= 0.437 Chirality : 0.051 1.035 24160 Planarity : 0.006 0.195 27772 Dihedral : 6.689 59.284 22976 Min Nonbonded Distance : 1.972 Molprobity Statistics. All-atom Clashscore : 8.43 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.73 % Favored : 93.27 % Rotamer: Outliers : 3.52 % Allowed : 18.21 % Favored : 78.27 % Cbeta Deviations : 0.02 % Peptide Plane: Cis-proline : 3.03 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.89 (0.06), residues: 19488 helix: 0.37 (0.08), residues: 4228 sheet: 0.05 (0.07), residues: 5600 loop : -1.43 (0.06), residues: 9660 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRPII 447 HIS 0.007 0.002 HIS D 419 PHE 0.052 0.002 PHE O 462 TYR 0.016 0.002 TYRKK 249 ARG 0.009 0.001 ARGCC 444 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 38976 Ramachandran restraints generated. 19488 Oldfield, 0 Emsley, 19488 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 38976 Ramachandran restraints generated. 19488 Oldfield, 0 Emsley, 19488 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2611 residues out of total 17312 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 602 poor density : 2009 time to evaluate : 13.186 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: A 384 GLU cc_start: 0.7978 (OUTLIER) cc_final: 0.7763 (tt0) REVERT: A 597 ASN cc_start: 0.8289 (t0) cc_final: 0.7858 (t0) REVERT: A 612 GLN cc_start: 0.8519 (OUTLIER) cc_final: 0.7798 (mp10) REVERT: B 383 LEU cc_start: 0.8715 (OUTLIER) cc_final: 0.8420 (tt) REVERT: B 562 LYS cc_start: 0.8039 (ttmt) cc_final: 0.7293 (tppt) REVERT: B 612 GLN cc_start: 0.8562 (OUTLIER) cc_final: 0.7662 (mp10) REVERT: B 614 ARG cc_start: 0.8563 (OUTLIER) cc_final: 0.8061 (ttp80) REVERT: B 617 GLU cc_start: 0.7311 (OUTLIER) cc_final: 0.6881 (mm-30) REVERT: C 205 ARG cc_start: 0.8545 (OUTLIER) cc_final: 0.8155 (mtp85) REVERT: C 407 GLN cc_start: 0.6893 (OUTLIER) cc_final: 0.6476 (mt0) REVERT: C 461 LEU cc_start: 0.8434 (OUTLIER) cc_final: 0.8071 (pt) REVERT: D 205 ARG cc_start: 0.8488 (OUTLIER) cc_final: 0.8107 (mtp85) REVERT: D 421 LYS cc_start: 0.8251 (ttpp) cc_final: 0.7999 (ttpt) REVERT: D 585 MET cc_start: 0.8212 (mtm) cc_final: 0.7934 (mtt) REVERT: D 612 GLN cc_start: 0.8566 (OUTLIER) cc_final: 0.7626 (mp10) REVERT: E 360 SER cc_start: 0.8465 (m) cc_final: 0.8258 (t) REVERT: E 421 LYS cc_start: 0.8344 (ttpp) cc_final: 0.7853 (ttpt) REVERT: E 440 LYS cc_start: 0.7921 (mttt) cc_final: 0.7647 (mttp) REVERT: E 597 ASN cc_start: 0.8187 (t0) cc_final: 0.7786 (t0) REVERT: F 323 ARG cc_start: 0.7999 (OUTLIER) cc_final: 0.7541 (ttp-110) REVERT: F 383 LEU cc_start: 0.8838 (OUTLIER) cc_final: 0.8520 (tt) REVERT: F 417 GLU cc_start: 0.7063 (pp20) cc_final: 0.6787 (pp20) REVERT: F 461 LEU cc_start: 0.8482 (pt) cc_final: 0.8187 (pp) REVERT: F 562 LYS cc_start: 0.8147 (ttmt) cc_final: 0.7425 (tppt) REVERT: F 585 MET cc_start: 0.8092 (mtm) cc_final: 0.7741 (mtt) REVERT: F 597 ASN cc_start: 0.8115 (t0) cc_final: 0.7855 (t0) REVERT: G 205 ARG cc_start: 0.8575 (OUTLIER) cc_final: 0.8182 (mtp85) REVERT: G 383 LEU cc_start: 0.8533 (OUTLIER) cc_final: 0.8276 (tt) REVERT: G 384 GLU cc_start: 0.7899 (OUTLIER) cc_final: 0.7610 (tp30) REVERT: G 421 LYS cc_start: 0.8257 (ttpp) cc_final: 0.7767 (pttt) REVERT: H 23 LEU cc_start: 0.9028 (OUTLIER) cc_final: 0.8815 (pp) REVERT: H 421 LYS cc_start: 0.8293 (ttpp) cc_final: 0.7927 (ttpt) REVERT: H 585 MET cc_start: 0.8317 (mtm) cc_final: 0.8012 (mtt) REVERT: H 597 ASN cc_start: 0.8229 (OUTLIER) cc_final: 0.7725 (t0) REVERT: I 383 LEU cc_start: 0.8719 (OUTLIER) cc_final: 0.8429 (tt) REVERT: I 421 LYS cc_start: 0.8339 (ttpp) cc_final: 0.7881 (ttpt) REVERT: I 617 GLU cc_start: 0.7520 (OUTLIER) cc_final: 0.7138 (mm-30) REVERT: J 383 LEU cc_start: 0.8607 (OUTLIER) cc_final: 0.8297 (tt) REVERT: J 421 LYS cc_start: 0.8268 (ttpt) cc_final: 0.7953 (pttt) REVERT: J 461 LEU cc_start: 0.8533 (OUTLIER) cc_final: 0.8219 (pp) REVERT: J 556 GLN cc_start: 0.8582 (OUTLIER) cc_final: 0.7312 (tp40) REVERT: J 612 GLN cc_start: 0.8535 (OUTLIER) cc_final: 0.7780 (mp10) REVERT: K 164 ARG cc_start: 0.8173 (mmt180) cc_final: 0.7943 (mmt-90) REVERT: K 205 ARG cc_start: 0.8538 (OUTLIER) cc_final: 0.8113 (mtp85) REVERT: K 384 GLU cc_start: 0.7881 (OUTLIER) cc_final: 0.7542 (tp30) REVERT: K 407 GLN cc_start: 0.6939 (OUTLIER) cc_final: 0.6521 (mt0) REVERT: K 421 LYS cc_start: 0.8123 (ttpp) cc_final: 0.7828 (ttmt) REVERT: K 461 LEU cc_start: 0.8460 (OUTLIER) cc_final: 0.8071 (pt) REVERT: K 556 GLN cc_start: 0.8192 (tt0) cc_final: 0.7868 (tp40) REVERT: L 384 GLU cc_start: 0.7721 (OUTLIER) cc_final: 0.7480 (tp30) REVERT: L 474 MET cc_start: 0.8405 (OUTLIER) cc_final: 0.7902 (mtp) REVERT: L 585 MET cc_start: 0.8305 (mtm) cc_final: 0.8101 (mtt) REVERT: L 597 ASN cc_start: 0.8189 (OUTLIER) cc_final: 0.7872 (t0) REVERT: M 612 GLN cc_start: 0.8485 (OUTLIER) cc_final: 0.7841 (mp10) REVERT: M 617 GLU cc_start: 0.7518 (OUTLIER) cc_final: 0.7137 (mm-30) REVERT: N 383 LEU cc_start: 0.8644 (OUTLIER) cc_final: 0.8324 (tt) REVERT: N 545 SER cc_start: 0.8002 (m) cc_final: 0.7650 (p) REVERT: N 561 VAL cc_start: 0.9052 (p) cc_final: 0.8834 (p) REVERT: N 614 ARG cc_start: 0.8600 (OUTLIER) cc_final: 0.7986 (ttp80) REVERT: O 383 LEU cc_start: 0.8862 (tp) cc_final: 0.8605 (tt) REVERT: O 384 GLU cc_start: 0.7989 (OUTLIER) cc_final: 0.7544 (tp30) REVERT: O 420 ARG cc_start: 0.7832 (OUTLIER) cc_final: 0.7352 (ttt-90) REVERT: O 433 GLU cc_start: 0.7512 (OUTLIER) cc_final: 0.7137 (tt0) REVERT: O 597 ASN cc_start: 0.8193 (t0) cc_final: 0.7677 (t0) REVERT: P 205 ARG cc_start: 0.8594 (OUTLIER) cc_final: 0.8010 (mtp85) REVERT: P 471 ILE cc_start: 0.8691 (mt) cc_final: 0.8309 (pt) REVERT: P 474 MET cc_start: 0.8401 (OUTLIER) cc_final: 0.7869 (mtp) REVERT: AA 323 ARG cc_start: 0.7991 (OUTLIER) cc_final: 0.7708 (ttp-110) REVERT: AA 383 LEU cc_start: 0.8727 (OUTLIER) cc_final: 0.8425 (tt) REVERT: AA 417 GLU cc_start: 0.7091 (pp20) cc_final: 0.6805 (pp20) REVERT: AA 433 GLU cc_start: 0.7585 (OUTLIER) cc_final: 0.7239 (tt0) REVERT: AA 585 MET cc_start: 0.8170 (mtm) cc_final: 0.7775 (mtt) REVERT: BB 164 ARG cc_start: 0.8134 (mmt180) cc_final: 0.7931 (mmt-90) REVERT: BB 205 ARG cc_start: 0.8557 (OUTLIER) cc_final: 0.8134 (mtp85) REVERT: BB 250 LEU cc_start: 0.8667 (OUTLIER) cc_final: 0.8304 (mm) REVERT: BB 384 GLU cc_start: 0.7749 (OUTLIER) cc_final: 0.7445 (tp30) REVERT: BB 440 LYS cc_start: 0.7984 (mttt) cc_final: 0.7708 (mttp) REVERT: CC 384 GLU cc_start: 0.7941 (OUTLIER) cc_final: 0.7686 (tp30) REVERT: CC 421 LYS cc_start: 0.8287 (ttpp) cc_final: 0.8039 (ttpt) REVERT: CC 474 MET cc_start: 0.8278 (OUTLIER) cc_final: 0.7770 (mtp) REVERT: CC 585 MET cc_start: 0.8314 (mtm) cc_final: 0.7998 (mtt) REVERT: CC 617 GLU cc_start: 0.7397 (OUTLIER) cc_final: 0.7131 (mm-30) REVERT: DD 312 LYS cc_start: 0.8674 (OUTLIER) cc_final: 0.8336 (mtmt) REVERT: DD 356 MET cc_start: 0.5680 (mmp) cc_final: 0.4815 (ppp) REVERT: DD 360 SER cc_start: 0.8553 (m) cc_final: 0.8321 (t) REVERT: DD 425 LYS cc_start: 0.8836 (OUTLIER) cc_final: 0.8578 (mtpt) REVERT: DD 597 ASN cc_start: 0.8298 (t0) cc_final: 0.7877 (t0) REVERT: DD 617 GLU cc_start: 0.7518 (OUTLIER) cc_final: 0.7155 (mm-30) REVERT: EE 247 LYS cc_start: 0.8318 (tttm) cc_final: 0.8059 (mmpt) REVERT: EE 383 LEU cc_start: 0.8816 (OUTLIER) cc_final: 0.8510 (tt) REVERT: EE 417 GLU cc_start: 0.7198 (pp20) cc_final: 0.6902 (pp20) REVERT: EE 585 MET cc_start: 0.8238 (mtm) cc_final: 0.7866 (mtt) REVERT: EE 617 GLU cc_start: 0.7242 (OUTLIER) cc_final: 0.6842 (mm-30) REVERT: FF 205 ARG cc_start: 0.8555 (OUTLIER) cc_final: 0.8131 (mtp85) REVERT: FF 250 LEU cc_start: 0.8704 (OUTLIER) cc_final: 0.8465 (mm) REVERT: FF 383 LEU cc_start: 0.8834 (tp) cc_final: 0.8393 (tt) REVERT: FF 384 GLU cc_start: 0.8099 (OUTLIER) cc_final: 0.7733 (tp30) REVERT: FF 447 TRP cc_start: 0.7812 (t60) cc_final: 0.7608 (p-90) REVERT: FF 585 MET cc_start: 0.7025 (mtt) cc_final: 0.6538 (mtm) REVERT: GG 474 MET cc_start: 0.8421 (OUTLIER) cc_final: 0.7957 (mtp) REVERT: GG 478 GLN cc_start: 0.8427 (OUTLIER) cc_final: 0.8091 (mt0) REVERT: GG 597 ASN cc_start: 0.8208 (m-40) cc_final: 0.7916 (t0) REVERT: HH 107 LYS cc_start: 0.8062 (mmmm) cc_final: 0.7571 (mtmm) REVERT: HH 558 SER cc_start: 0.9129 (OUTLIER) cc_final: 0.8892 (m) REVERT: HH 617 GLU cc_start: 0.7494 (OUTLIER) cc_final: 0.7125 (mm-30) REVERT: II 91 GLN cc_start: 0.7884 (mm-40) cc_final: 0.7641 (mm-40) REVERT: II 383 LEU cc_start: 0.8671 (OUTLIER) cc_final: 0.8356 (tt) REVERT: II 461 LEU cc_start: 0.8303 (pp) cc_final: 0.8053 (pp) REVERT: II 617 GLU cc_start: 0.7337 (OUTLIER) cc_final: 0.6909 (mm-30) REVERT: JJ 250 LEU cc_start: 0.8757 (OUTLIER) cc_final: 0.8527 (mm) REVERT: JJ 356 MET cc_start: 0.5640 (mmp) cc_final: 0.4855 (ppp) REVERT: JJ 384 GLU cc_start: 0.7883 (OUTLIER) cc_final: 0.7459 (tp30) REVERT: JJ 421 LYS cc_start: 0.8169 (ttpp) cc_final: 0.7661 (pttt) REVERT: JJ 425 LYS cc_start: 0.8491 (OUTLIER) cc_final: 0.8167 (mtpt) REVERT: JJ 433 GLU cc_start: 0.7607 (OUTLIER) cc_final: 0.7183 (tt0) REVERT: JJ 461 LEU cc_start: 0.8439 (OUTLIER) cc_final: 0.8090 (pt) REVERT: KK 164 ARG cc_start: 0.8178 (mmt180) cc_final: 0.7917 (mmt-90) REVERT: KK 471 ILE cc_start: 0.8669 (mt) cc_final: 0.8241 (pt) REVERT: KK 474 MET cc_start: 0.8279 (OUTLIER) cc_final: 0.7781 (mtp) REVERT: KK 597 ASN cc_start: 0.8163 (m-40) cc_final: 0.7888 (t0) REVERT: LL 383 LEU cc_start: 0.8704 (OUTLIER) cc_final: 0.8401 (tt) REVERT: LL 471 ILE cc_start: 0.8648 (OUTLIER) cc_final: 0.8182 (pt) REVERT: MM 383 LEU cc_start: 0.8773 (OUTLIER) cc_final: 0.8454 (tt) REVERT: MM 421 LYS cc_start: 0.8149 (ttpt) cc_final: 0.7611 (pttt) REVERT: MM 461 LEU cc_start: 0.8398 (pp) cc_final: 0.8081 (pp) REVERT: MM 471 ILE cc_start: 0.8690 (OUTLIER) cc_final: 0.8218 (pt) REVERT: MM 545 SER cc_start: 0.7877 (m) cc_final: 0.7545 (p) REVERT: MM 597 ASN cc_start: 0.8155 (OUTLIER) cc_final: 0.7899 (t0) REVERT: MM 614 ARG cc_start: 0.8614 (OUTLIER) cc_final: 0.8050 (ttp80) REVERT: NN 148 LEU cc_start: 0.7850 (OUTLIER) cc_final: 0.7435 (tt) REVERT: NN 205 ARG cc_start: 0.8517 (OUTLIER) cc_final: 0.8066 (mtp85) REVERT: NN 209 LEU cc_start: 0.9065 (OUTLIER) cc_final: 0.8753 (tp) REVERT: NN 250 LEU cc_start: 0.8684 (OUTLIER) cc_final: 0.8430 (mm) REVERT: NN 384 GLU cc_start: 0.7783 (OUTLIER) cc_final: 0.7433 (tp30) REVERT: NN 421 LYS cc_start: 0.8299 (ttpp) cc_final: 0.7870 (ttmm) REVERT: NN 461 LEU cc_start: 0.8416 (OUTLIER) cc_final: 0.8099 (pt) REVERT: OO 205 ARG cc_start: 0.8556 (OUTLIER) cc_final: 0.7983 (mtp85) REVERT: OO 209 LEU cc_start: 0.8910 (OUTLIER) cc_final: 0.8484 (tp) REVERT: OO 471 ILE cc_start: 0.8749 (OUTLIER) cc_final: 0.8328 (pt) REVERT: OO 474 MET cc_start: 0.8382 (OUTLIER) cc_final: 0.7819 (mtp) REVERT: PP 421 LYS cc_start: 0.8285 (ttpp) cc_final: 0.7940 (ttpt) REVERT: PP 558 SER cc_start: 0.9132 (OUTLIER) cc_final: 0.8884 (m) REVERT: PP 585 MET cc_start: 0.7010 (mtt) cc_final: 0.6616 (mtm) REVERT: PP 617 GLU cc_start: 0.7588 (OUTLIER) cc_final: 0.7215 (mm-30) outliers start: 602 outliers final: 433 residues processed: 2386 average time/residue: 1.9292 time to fit residues: 6876.8766 Evaluate side-chains 2518 residues out of total 17312 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 520 poor density : 1998 time to evaluate : 13.025 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 14 VAL Chi-restraints excluded: chain A residue 84 LEU Chi-restraints excluded: chain A residue 106 SER Chi-restraints excluded: chain A residue 133 VAL Chi-restraints excluded: chain A residue 148 LEU Chi-restraints excluded: chain A residue 172 MET Chi-restraints excluded: chain A residue 205 ARG Chi-restraints excluded: chain A residue 225 LEU Chi-restraints excluded: chain A residue 384 GLU Chi-restraints excluded: chain A residue 406 SER Chi-restraints excluded: chain A residue 474 MET Chi-restraints excluded: chain A residue 492 ASN Chi-restraints excluded: chain A residue 497 VAL Chi-restraints excluded: chain A residue 519 VAL Chi-restraints excluded: chain A residue 540 CYS Chi-restraints excluded: chain A residue 612 GLN Chi-restraints excluded: chain A residue 615 LEU Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 106 SER Chi-restraints excluded: chain B residue 133 VAL Chi-restraints excluded: chain B residue 148 LEU Chi-restraints excluded: chain B residue 316 THR Chi-restraints excluded: chain B residue 383 LEU Chi-restraints excluded: chain B residue 404 LEU Chi-restraints excluded: chain B residue 406 SER Chi-restraints excluded: chain B residue 426 VAL Chi-restraints excluded: chain B residue 431 VAL Chi-restraints excluded: chain B residue 467 SER Chi-restraints excluded: chain B residue 492 ASN Chi-restraints excluded: chain B residue 497 VAL Chi-restraints excluded: chain B residue 519 VAL Chi-restraints excluded: chain B residue 586 SER Chi-restraints excluded: chain B residue 590 THR Chi-restraints excluded: chain B residue 612 GLN Chi-restraints excluded: chain B residue 614 ARG Chi-restraints excluded: chain B residue 617 GLU Chi-restraints excluded: chain C residue 23 LEU Chi-restraints excluded: chain C residue 36 ASN Chi-restraints excluded: chain C residue 57 GLU Chi-restraints excluded: chain C residue 148 LEU Chi-restraints excluded: chain C residue 150 LEU Chi-restraints excluded: chain C residue 172 MET Chi-restraints excluded: chain C residue 205 ARG Chi-restraints excluded: chain C residue 216 ARG Chi-restraints excluded: chain C residue 225 LEU Chi-restraints excluded: chain C residue 316 THR Chi-restraints excluded: chain C residue 404 LEU Chi-restraints excluded: chain C residue 406 SER Chi-restraints excluded: chain C residue 407 GLN Chi-restraints excluded: chain C residue 430 THR Chi-restraints excluded: chain C residue 461 LEU Chi-restraints excluded: chain C residue 492 ASN Chi-restraints excluded: chain C residue 497 VAL Chi-restraints excluded: chain C residue 519 VAL Chi-restraints excluded: chain C residue 540 CYS Chi-restraints excluded: chain C residue 558 SER Chi-restraints excluded: chain C residue 586 SER Chi-restraints excluded: chain C residue 590 THR Chi-restraints excluded: chain D residue 14 VAL Chi-restraints excluded: chain D residue 82 GLU Chi-restraints excluded: chain D residue 84 LEU Chi-restraints excluded: chain D residue 125 LYS Chi-restraints excluded: chain D residue 165 LEU Chi-restraints excluded: chain D residue 205 ARG Chi-restraints excluded: chain D residue 225 LEU Chi-restraints excluded: chain D residue 404 LEU Chi-restraints excluded: chain D residue 406 SER Chi-restraints excluded: chain D residue 431 VAL Chi-restraints excluded: chain D residue 497 VAL Chi-restraints excluded: chain D residue 519 VAL Chi-restraints excluded: chain D residue 586 SER Chi-restraints excluded: chain D residue 612 GLN Chi-restraints excluded: chain E residue 14 VAL Chi-restraints excluded: chain E residue 84 LEU Chi-restraints excluded: chain E residue 148 LEU Chi-restraints excluded: chain E residue 205 ARG Chi-restraints excluded: chain E residue 225 LEU Chi-restraints excluded: chain E residue 406 SER Chi-restraints excluded: chain E residue 474 MET Chi-restraints excluded: chain E residue 492 ASN Chi-restraints excluded: chain E residue 497 VAL Chi-restraints excluded: chain E residue 540 CYS Chi-restraints excluded: chain E residue 590 THR Chi-restraints excluded: chain E residue 615 LEU Chi-restraints excluded: chain F residue 14 VAL Chi-restraints excluded: chain F residue 84 LEU Chi-restraints excluded: chain F residue 148 LEU Chi-restraints excluded: chain F residue 165 LEU Chi-restraints excluded: chain F residue 316 THR Chi-restraints excluded: chain F residue 323 ARG Chi-restraints excluded: chain F residue 383 LEU Chi-restraints excluded: chain F residue 404 LEU Chi-restraints excluded: chain F residue 406 SER Chi-restraints excluded: chain F residue 426 VAL Chi-restraints excluded: chain F residue 431 VAL Chi-restraints excluded: chain F residue 492 ASN Chi-restraints excluded: chain F residue 497 VAL Chi-restraints excluded: chain F residue 519 VAL Chi-restraints excluded: chain F residue 586 SER Chi-restraints excluded: chain F residue 590 THR Chi-restraints excluded: chain G residue 57 GLU Chi-restraints excluded: chain G residue 106 SER Chi-restraints excluded: chain G residue 115 GLU Chi-restraints excluded: chain G residue 125 LYS Chi-restraints excluded: chain G residue 148 LEU Chi-restraints excluded: chain G residue 150 LEU Chi-restraints excluded: chain G residue 152 SER Chi-restraints excluded: chain G residue 172 MET Chi-restraints excluded: chain G residue 205 ARG Chi-restraints excluded: chain G residue 216 ARG Chi-restraints excluded: chain G residue 225 LEU Chi-restraints excluded: chain G residue 383 LEU Chi-restraints excluded: chain G residue 384 GLU Chi-restraints excluded: chain G residue 406 SER Chi-restraints excluded: chain G residue 492 ASN Chi-restraints excluded: chain G residue 497 VAL Chi-restraints excluded: chain G residue 519 VAL Chi-restraints excluded: chain G residue 540 CYS Chi-restraints excluded: chain G residue 558 SER Chi-restraints excluded: chain G residue 586 SER Chi-restraints excluded: chain G residue 590 THR Chi-restraints excluded: chain H residue 14 VAL Chi-restraints excluded: chain H residue 23 LEU Chi-restraints excluded: chain H residue 84 LEU Chi-restraints excluded: chain H residue 106 SER Chi-restraints excluded: chain H residue 165 LEU Chi-restraints excluded: chain H residue 225 LEU Chi-restraints excluded: chain H residue 406 SER Chi-restraints excluded: chain H residue 431 VAL Chi-restraints excluded: chain H residue 467 SER Chi-restraints excluded: chain H residue 492 ASN Chi-restraints excluded: chain H residue 497 VAL Chi-restraints excluded: chain H residue 519 VAL Chi-restraints excluded: chain H residue 586 SER Chi-restraints excluded: chain H residue 597 ASN Chi-restraints excluded: chain H residue 628 ILE Chi-restraints excluded: chain I residue 14 VAL Chi-restraints excluded: chain I residue 84 LEU Chi-restraints excluded: chain I residue 125 LYS Chi-restraints excluded: chain I residue 172 MET Chi-restraints excluded: chain I residue 205 ARG Chi-restraints excluded: chain I residue 225 LEU Chi-restraints excluded: chain I residue 383 LEU Chi-restraints excluded: chain I residue 406 SER Chi-restraints excluded: chain I residue 474 MET Chi-restraints excluded: chain I residue 492 ASN Chi-restraints excluded: chain I residue 497 VAL Chi-restraints excluded: chain I residue 540 CYS Chi-restraints excluded: chain I residue 590 THR Chi-restraints excluded: chain I residue 617 GLU Chi-restraints excluded: chain J residue 22 LYS Chi-restraints excluded: chain J residue 84 LEU Chi-restraints excluded: chain J residue 105 PHE Chi-restraints excluded: chain J residue 133 VAL Chi-restraints excluded: chain J residue 148 LEU Chi-restraints excluded: chain J residue 234 LYS Chi-restraints excluded: chain J residue 316 THR Chi-restraints excluded: chain J residue 383 LEU Chi-restraints excluded: chain J residue 404 LEU Chi-restraints excluded: chain J residue 406 SER Chi-restraints excluded: chain J residue 426 VAL Chi-restraints excluded: chain J residue 431 VAL Chi-restraints excluded: chain J residue 461 LEU Chi-restraints excluded: chain J residue 467 SER Chi-restraints excluded: chain J residue 492 ASN Chi-restraints excluded: chain J residue 497 VAL Chi-restraints excluded: chain J residue 519 VAL Chi-restraints excluded: chain J residue 556 GLN Chi-restraints excluded: chain J residue 586 SER Chi-restraints excluded: chain J residue 590 THR Chi-restraints excluded: chain J residue 597 ASN Chi-restraints excluded: chain J residue 612 GLN Chi-restraints excluded: chain K residue 125 LYS Chi-restraints excluded: chain K residue 148 LEU Chi-restraints excluded: chain K residue 150 LEU Chi-restraints excluded: chain K residue 152 SER Chi-restraints excluded: chain K residue 172 MET Chi-restraints excluded: chain K residue 205 ARG Chi-restraints excluded: chain K residue 209 LEU Chi-restraints excluded: chain K residue 225 LEU Chi-restraints excluded: chain K residue 316 THR Chi-restraints excluded: chain K residue 384 GLU Chi-restraints excluded: chain K residue 404 LEU Chi-restraints excluded: chain K residue 406 SER Chi-restraints excluded: chain K residue 407 GLN Chi-restraints excluded: chain K residue 461 LEU Chi-restraints excluded: chain K residue 492 ASN Chi-restraints excluded: chain K residue 519 VAL Chi-restraints excluded: chain K residue 558 SER Chi-restraints excluded: chain K residue 586 SER Chi-restraints excluded: chain K residue 617 GLU Chi-restraints excluded: chain L residue 14 VAL Chi-restraints excluded: chain L residue 165 LEU Chi-restraints excluded: chain L residue 225 LEU Chi-restraints excluded: chain L residue 384 GLU Chi-restraints excluded: chain L residue 406 SER Chi-restraints excluded: chain L residue 474 MET Chi-restraints excluded: chain L residue 492 ASN Chi-restraints excluded: chain L residue 519 VAL Chi-restraints excluded: chain L residue 586 SER Chi-restraints excluded: chain L residue 597 ASN Chi-restraints excluded: chain M residue 14 VAL Chi-restraints excluded: chain M residue 84 LEU Chi-restraints excluded: chain M residue 148 LEU Chi-restraints excluded: chain M residue 172 MET Chi-restraints excluded: chain M residue 205 ARG Chi-restraints excluded: chain M residue 225 LEU Chi-restraints excluded: chain M residue 336 LEU Chi-restraints excluded: chain M residue 406 SER Chi-restraints excluded: chain M residue 437 GLN Chi-restraints excluded: chain M residue 492 ASN Chi-restraints excluded: chain M residue 497 VAL Chi-restraints excluded: chain M residue 519 VAL Chi-restraints excluded: chain M residue 540 CYS Chi-restraints excluded: chain M residue 558 SER Chi-restraints excluded: chain M residue 590 THR Chi-restraints excluded: chain M residue 612 GLN Chi-restraints excluded: chain M residue 617 GLU Chi-restraints excluded: chain N residue 57 GLU Chi-restraints excluded: chain N residue 84 LEU Chi-restraints excluded: chain N residue 250 LEU Chi-restraints excluded: chain N residue 316 THR Chi-restraints excluded: chain N residue 383 LEU Chi-restraints excluded: chain N residue 426 VAL Chi-restraints excluded: chain N residue 431 VAL Chi-restraints excluded: chain N residue 492 ASN Chi-restraints excluded: chain N residue 497 VAL Chi-restraints excluded: chain N residue 540 CYS Chi-restraints excluded: chain N residue 586 SER Chi-restraints excluded: chain N residue 590 THR Chi-restraints excluded: chain N residue 597 ASN Chi-restraints excluded: chain N residue 614 ARG Chi-restraints excluded: chain O residue 125 LYS Chi-restraints excluded: chain O residue 150 LEU Chi-restraints excluded: chain O residue 152 SER Chi-restraints excluded: chain O residue 172 MET Chi-restraints excluded: chain O residue 384 GLU Chi-restraints excluded: chain O residue 420 ARG Chi-restraints excluded: chain O residue 425 LYS Chi-restraints excluded: chain O residue 433 GLU Chi-restraints excluded: chain O residue 467 SER Chi-restraints excluded: chain O residue 492 ASN Chi-restraints excluded: chain O residue 497 VAL Chi-restraints excluded: chain O residue 519 VAL Chi-restraints excluded: chain O residue 558 SER Chi-restraints excluded: chain O residue 586 SER Chi-restraints excluded: chain O residue 590 THR Chi-restraints excluded: chain O residue 617 GLU Chi-restraints excluded: chain P residue 14 VAL Chi-restraints excluded: chain P residue 22 LYS Chi-restraints excluded: chain P residue 84 LEU Chi-restraints excluded: chain P residue 152 SER Chi-restraints excluded: chain P residue 205 ARG Chi-restraints excluded: chain P residue 431 VAL Chi-restraints excluded: chain P residue 467 SER Chi-restraints excluded: chain P residue 474 MET Chi-restraints excluded: chain P residue 492 ASN Chi-restraints excluded: chain P residue 497 VAL Chi-restraints excluded: chain P residue 519 VAL Chi-restraints excluded: chain P residue 586 SER Chi-restraints excluded: chain AA residue 84 LEU Chi-restraints excluded: chain AA residue 125 LYS Chi-restraints excluded: chain AA residue 133 VAL Chi-restraints excluded: chain AA residue 148 LEU Chi-restraints excluded: chain AA residue 165 LEU Chi-restraints excluded: chain AA residue 250 LEU Chi-restraints excluded: chain AA residue 316 THR Chi-restraints excluded: chain AA residue 323 ARG Chi-restraints excluded: chain AA residue 383 LEU Chi-restraints excluded: chain AA residue 404 LEU Chi-restraints excluded: chain AA residue 406 SER Chi-restraints excluded: chain AA residue 426 VAL Chi-restraints excluded: chain AA residue 431 VAL Chi-restraints excluded: chain AA residue 433 GLU Chi-restraints excluded: chain AA residue 492 ASN Chi-restraints excluded: chain AA residue 497 VAL Chi-restraints excluded: chain AA residue 519 VAL Chi-restraints excluded: chain AA residue 586 SER Chi-restraints excluded: chain AA residue 590 THR Chi-restraints excluded: chain BB residue 115 GLU Chi-restraints excluded: chain BB residue 125 LYS Chi-restraints excluded: chain BB residue 148 LEU Chi-restraints excluded: chain BB residue 152 SER Chi-restraints excluded: chain BB residue 172 MET Chi-restraints excluded: chain BB residue 205 ARG Chi-restraints excluded: chain BB residue 209 LEU Chi-restraints excluded: chain BB residue 225 LEU Chi-restraints excluded: chain BB residue 250 LEU Chi-restraints excluded: chain BB residue 316 THR Chi-restraints excluded: chain BB residue 384 GLU Chi-restraints excluded: chain BB residue 406 SER Chi-restraints excluded: chain BB residue 476 ASN Chi-restraints excluded: chain BB residue 492 ASN Chi-restraints excluded: chain BB residue 519 VAL Chi-restraints excluded: chain BB residue 540 CYS Chi-restraints excluded: chain BB residue 558 SER Chi-restraints excluded: chain BB residue 586 SER Chi-restraints excluded: chain BB residue 590 THR Chi-restraints excluded: chain CC residue 14 VAL Chi-restraints excluded: chain CC residue 84 LEU Chi-restraints excluded: chain CC residue 165 LEU Chi-restraints excluded: chain CC residue 225 LEU Chi-restraints excluded: chain CC residue 234 LYS Chi-restraints excluded: chain CC residue 384 GLU Chi-restraints excluded: chain CC residue 406 SER Chi-restraints excluded: chain CC residue 431 VAL Chi-restraints excluded: chain CC residue 474 MET Chi-restraints excluded: chain CC residue 492 ASN Chi-restraints excluded: chain CC residue 586 SER Chi-restraints excluded: chain CC residue 617 GLU Chi-restraints excluded: chain DD residue 14 VAL Chi-restraints excluded: chain DD residue 84 LEU Chi-restraints excluded: chain DD residue 225 LEU Chi-restraints excluded: chain DD residue 250 LEU Chi-restraints excluded: chain DD residue 312 LYS Chi-restraints excluded: chain DD residue 406 SER Chi-restraints excluded: chain DD residue 423 THR Chi-restraints excluded: chain DD residue 425 LYS Chi-restraints excluded: chain DD residue 431 VAL Chi-restraints excluded: chain DD residue 492 ASN Chi-restraints excluded: chain DD residue 497 VAL Chi-restraints excluded: chain DD residue 590 THR Chi-restraints excluded: chain DD residue 617 GLU Chi-restraints excluded: chain EE residue 14 VAL Chi-restraints excluded: chain EE residue 84 LEU Chi-restraints excluded: chain EE residue 106 SER Chi-restraints excluded: chain EE residue 125 LYS Chi-restraints excluded: chain EE residue 156 LYS Chi-restraints excluded: chain EE residue 165 LEU Chi-restraints excluded: chain EE residue 316 THR Chi-restraints excluded: chain EE residue 383 LEU Chi-restraints excluded: chain EE residue 404 LEU Chi-restraints excluded: chain EE residue 426 VAL Chi-restraints excluded: chain EE residue 431 VAL Chi-restraints excluded: chain EE residue 492 ASN Chi-restraints excluded: chain EE residue 519 VAL Chi-restraints excluded: chain EE residue 540 CYS Chi-restraints excluded: chain EE residue 586 SER Chi-restraints excluded: chain EE residue 590 THR Chi-restraints excluded: chain EE residue 617 GLU Chi-restraints excluded: chain FF residue 57 GLU Chi-restraints excluded: chain FF residue 106 SER Chi-restraints excluded: chain FF residue 125 LYS Chi-restraints excluded: chain FF residue 148 LEU Chi-restraints excluded: chain FF residue 150 LEU Chi-restraints excluded: chain FF residue 172 MET Chi-restraints excluded: chain FF residue 205 ARG Chi-restraints excluded: chain FF residue 209 LEU Chi-restraints excluded: chain FF residue 216 ARG Chi-restraints excluded: chain FF residue 250 LEU Chi-restraints excluded: chain FF residue 300 ASN Chi-restraints excluded: chain FF residue 316 THR Chi-restraints excluded: chain FF residue 384 GLU Chi-restraints excluded: chain FF residue 492 ASN Chi-restraints excluded: chain FF residue 497 VAL Chi-restraints excluded: chain FF residue 519 VAL Chi-restraints excluded: chain FF residue 540 CYS Chi-restraints excluded: chain FF residue 558 SER Chi-restraints excluded: chain FF residue 586 SER Chi-restraints excluded: chain FF residue 617 GLU Chi-restraints excluded: chain FF residue 628 ILE Chi-restraints excluded: chain GG residue 14 VAL Chi-restraints excluded: chain GG residue 82 GLU Chi-restraints excluded: chain GG residue 84 LEU Chi-restraints excluded: chain GG residue 149 GLU Chi-restraints excluded: chain GG residue 406 SER Chi-restraints excluded: chain GG residue 431 VAL Chi-restraints excluded: chain GG residue 474 MET Chi-restraints excluded: chain GG residue 478 GLN Chi-restraints excluded: chain GG residue 492 ASN Chi-restraints excluded: chain GG residue 497 VAL Chi-restraints excluded: chain GG residue 519 VAL Chi-restraints excluded: chain GG residue 586 SER Chi-restraints excluded: chain HH residue 14 VAL Chi-restraints excluded: chain HH residue 84 LEU Chi-restraints excluded: chain HH residue 106 SER Chi-restraints excluded: chain HH residue 125 LYS Chi-restraints excluded: chain HH residue 172 MET Chi-restraints excluded: chain HH residue 225 LEU Chi-restraints excluded: chain HH residue 250 LEU Chi-restraints excluded: chain HH residue 430 THR Chi-restraints excluded: chain HH residue 437 GLN Chi-restraints excluded: chain HH residue 492 ASN Chi-restraints excluded: chain HH residue 497 VAL Chi-restraints excluded: chain HH residue 540 CYS Chi-restraints excluded: chain HH residue 558 SER Chi-restraints excluded: chain HH residue 590 THR Chi-restraints excluded: chain HH residue 617 GLU Chi-restraints excluded: chain II residue 84 LEU Chi-restraints excluded: chain II residue 125 LYS Chi-restraints excluded: chain II residue 165 LEU Chi-restraints excluded: chain II residue 209 LEU Chi-restraints excluded: chain II residue 250 LEU Chi-restraints excluded: chain II residue 316 THR Chi-restraints excluded: chain II residue 383 LEU Chi-restraints excluded: chain II residue 426 VAL Chi-restraints excluded: chain II residue 467 SER Chi-restraints excluded: chain II residue 492 ASN Chi-restraints excluded: chain II residue 497 VAL Chi-restraints excluded: chain II residue 519 VAL Chi-restraints excluded: chain II residue 561 VAL Chi-restraints excluded: chain II residue 586 SER Chi-restraints excluded: chain II residue 590 THR Chi-restraints excluded: chain II residue 597 ASN Chi-restraints excluded: chain II residue 617 GLU Chi-restraints excluded: chain JJ residue 57 GLU Chi-restraints excluded: chain JJ residue 125 LYS Chi-restraints excluded: chain JJ residue 150 LEU Chi-restraints excluded: chain JJ residue 225 LEU Chi-restraints excluded: chain JJ residue 250 LEU Chi-restraints excluded: chain JJ residue 312 LYS Chi-restraints excluded: chain JJ residue 316 THR Chi-restraints excluded: chain JJ residue 336 LEU Chi-restraints excluded: chain JJ residue 384 GLU Chi-restraints excluded: chain JJ residue 425 LYS Chi-restraints excluded: chain JJ residue 433 GLU Chi-restraints excluded: chain JJ residue 461 LEU Chi-restraints excluded: chain JJ residue 467 SER Chi-restraints excluded: chain JJ residue 492 ASN Chi-restraints excluded: chain JJ residue 497 VAL Chi-restraints excluded: chain JJ residue 519 VAL Chi-restraints excluded: chain JJ residue 540 CYS Chi-restraints excluded: chain JJ residue 558 SER Chi-restraints excluded: chain JJ residue 586 SER Chi-restraints excluded: chain JJ residue 621 LEU Chi-restraints excluded: chain KK residue 14 VAL Chi-restraints excluded: chain KK residue 225 LEU Chi-restraints excluded: chain KK residue 406 SER Chi-restraints excluded: chain KK residue 474 MET Chi-restraints excluded: chain KK residue 492 ASN Chi-restraints excluded: chain KK residue 519 VAL Chi-restraints excluded: chain KK residue 552 SER Chi-restraints excluded: chain KK residue 586 SER Chi-restraints excluded: chain KK residue 628 ILE Chi-restraints excluded: chain LL residue 14 VAL Chi-restraints excluded: chain LL residue 106 SER Chi-restraints excluded: chain LL residue 125 LYS Chi-restraints excluded: chain LL residue 225 LEU Chi-restraints excluded: chain LL residue 250 LEU Chi-restraints excluded: chain LL residue 312 LYS Chi-restraints excluded: chain LL residue 383 LEU Chi-restraints excluded: chain LL residue 406 SER Chi-restraints excluded: chain LL residue 425 LYS Chi-restraints excluded: chain LL residue 430 THR Chi-restraints excluded: chain LL residue 437 GLN Chi-restraints excluded: chain LL residue 471 ILE Chi-restraints excluded: chain LL residue 492 ASN Chi-restraints excluded: chain LL residue 497 VAL Chi-restraints excluded: chain LL residue 540 CYS Chi-restraints excluded: chain LL residue 590 THR Chi-restraints excluded: chain MM residue 84 LEU Chi-restraints excluded: chain MM residue 105 PHE Chi-restraints excluded: chain MM residue 125 LYS Chi-restraints excluded: chain MM residue 165 LEU Chi-restraints excluded: chain MM residue 250 LEU Chi-restraints excluded: chain MM residue 316 THR Chi-restraints excluded: chain MM residue 383 LEU Chi-restraints excluded: chain MM residue 426 VAL Chi-restraints excluded: chain MM residue 467 SER Chi-restraints excluded: chain MM residue 471 ILE Chi-restraints excluded: chain MM residue 492 ASN Chi-restraints excluded: chain MM residue 497 VAL Chi-restraints excluded: chain MM residue 519 VAL Chi-restraints excluded: chain MM residue 586 SER Chi-restraints excluded: chain MM residue 590 THR Chi-restraints excluded: chain MM residue 597 ASN Chi-restraints excluded: chain MM residue 614 ARG Chi-restraints excluded: chain MM residue 628 ILE Chi-restraints excluded: chain NN residue 57 GLU Chi-restraints excluded: chain NN residue 84 LEU Chi-restraints excluded: chain NN residue 148 LEU Chi-restraints excluded: chain NN residue 150 LEU Chi-restraints excluded: chain NN residue 152 SER Chi-restraints excluded: chain NN residue 165 LEU Chi-restraints excluded: chain NN residue 205 ARG Chi-restraints excluded: chain NN residue 209 LEU Chi-restraints excluded: chain NN residue 216 ARG Chi-restraints excluded: chain NN residue 225 LEU Chi-restraints excluded: chain NN residue 250 LEU Chi-restraints excluded: chain NN residue 300 ASN Chi-restraints excluded: chain NN residue 384 GLU Chi-restraints excluded: chain NN residue 461 LEU Chi-restraints excluded: chain NN residue 474 MET Chi-restraints excluded: chain NN residue 492 ASN Chi-restraints excluded: chain NN residue 497 VAL Chi-restraints excluded: chain NN residue 509 VAL Chi-restraints excluded: chain NN residue 519 VAL Chi-restraints excluded: chain NN residue 540 CYS Chi-restraints excluded: chain NN residue 558 SER Chi-restraints excluded: chain NN residue 586 SER Chi-restraints excluded: chain NN residue 590 THR Chi-restraints excluded: chain OO residue 14 VAL Chi-restraints excluded: chain OO residue 84 LEU Chi-restraints excluded: chain OO residue 152 SER Chi-restraints excluded: chain OO residue 205 ARG Chi-restraints excluded: chain OO residue 209 LEU Chi-restraints excluded: chain OO residue 353 GLU Chi-restraints excluded: chain OO residue 471 ILE Chi-restraints excluded: chain OO residue 474 MET Chi-restraints excluded: chain OO residue 492 ASN Chi-restraints excluded: chain OO residue 497 VAL Chi-restraints excluded: chain OO residue 519 VAL Chi-restraints excluded: chain OO residue 586 SER Chi-restraints excluded: chain PP residue 14 VAL Chi-restraints excluded: chain PP residue 84 LEU Chi-restraints excluded: chain PP residue 148 LEU Chi-restraints excluded: chain PP residue 205 ARG Chi-restraints excluded: chain PP residue 250 LEU Chi-restraints excluded: chain PP residue 312 LYS Chi-restraints excluded: chain PP residue 430 THR Chi-restraints excluded: chain PP residue 437 GLN Chi-restraints excluded: chain PP residue 467 SER Chi-restraints excluded: chain PP residue 476 ASN Chi-restraints excluded: chain PP residue 492 ASN Chi-restraints excluded: chain PP residue 497 VAL Chi-restraints excluded: chain PP residue 540 CYS Chi-restraints excluded: chain PP residue 558 SER Chi-restraints excluded: chain PP residue 590 THR Chi-restraints excluded: chain PP residue 617 GLU Chi-restraints excluded: chain PP residue 628 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1952 random chunks: chunk 949 optimal weight: 30.0000 chunk 1230 optimal weight: 0.6980 chunk 1649 optimal weight: 0.8980 chunk 474 optimal weight: 0.0050 chunk 1427 optimal weight: 2.9990 chunk 228 optimal weight: 0.9990 chunk 430 optimal weight: 1.9990 chunk 1551 optimal weight: 2.9990 chunk 649 optimal weight: 20.0000 chunk 1592 optimal weight: 0.0010 chunk 196 optimal weight: 3.9990 overall best weight: 0.5202 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 36 ASN ** A 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 476 ASN B 476 ASN B 597 ASN ** C 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 597 ASN D 476 ASN ** D 547 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 36 ASN ** E 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 476 ASN ** F 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 476 ASN ** G 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 597 ASN H 36 ASN ** H 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 476 ASN I 36 ASN ** I 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 476 ASN J 476 ASN J 597 ASN ** K 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 36 ASN L 300 ASN L 476 ASN ** L 547 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 80 ASN O 39 ASN O 99 ASN ** O 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 344 GLN P 36 ASN P 300 ASN P 476 ASN ** P 547 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AA 476 ASN AA 597 ASN ** BB 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BB 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BB 476 ASN CC 36 ASN CC 300 ASN CC 476 ASN ** CC 547 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** DD 80 ASN EE 597 ASN ** FF 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** FF 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** FF 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** FF 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** FF 476 ASN ** GG 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** GG 300 ASN HH 36 ASN ** HH 591 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** II 597 ASN KK 300 ASN KK 476 ASN LL 36 ASN ** LL 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** LL 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** MM 300 ASN ** MM 591 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** NN 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** NN 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** NN 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** NN 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** OO 36 ASN ** OO 547 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** PP 591 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 43 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4000 r_free = 0.4000 target = 0.173097 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 58)----------------| | r_work = 0.3380 r_free = 0.3380 target = 0.121936 restraints weight = 169124.712| |-----------------------------------------------------------------------------| r_work (start): 0.3360 rms_B_bonded: 1.85 r_work: 0.3197 rms_B_bonded: 2.63 restraints_weight: 0.5000 r_work: 0.3053 rms_B_bonded: 4.29 restraints_weight: 0.2500 r_work (final): 0.3053 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8470 moved from start: 0.3516 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.289 157180 Z= 0.361 Angle : 0.887 59.196 213432 Z= 0.493 Chirality : 0.050 1.360 24160 Planarity : 0.006 0.183 27772 Dihedral : 6.696 59.308 22976 Min Nonbonded Distance : 1.978 Molprobity Statistics. All-atom Clashscore : 8.59 Ramachandran Plot: Outliers : 0.01 % Allowed : 6.72 % Favored : 93.28 % Rotamer: Outliers : 3.53 % Allowed : 18.24 % Favored : 78.24 % Cbeta Deviations : 0.05 % Peptide Plane: Cis-proline : 3.03 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.89 (0.06), residues: 19488 helix: 0.39 (0.08), residues: 4228 sheet: 0.05 (0.07), residues: 5600 loop : -1.43 (0.06), residues: 9660 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRPII 447 HIS 0.006 0.001 HIS D 419 PHE 0.037 0.002 PHE O 462 TYR 0.016 0.001 TYRKK 249 ARG 0.009 0.001 ARGCC 444 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 94771.48 seconds wall clock time: 1625 minutes 52.73 seconds (97552.73 seconds total)