Starting phenix.real_space_refine on Tue Mar 12 12:20:46 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x32_22015/03_2024/6x32_22015_neut.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x32_22015/03_2024/6x32_22015.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x32_22015/03_2024/6x32_22015.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x32_22015/03_2024/6x32_22015.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x32_22015/03_2024/6x32_22015_neut.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x32_22015/03_2024/6x32_22015_neut.pdb" } resolution = 3.8 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= 0.005 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: 5 Type Number sf(0) Gaussians Zn 4 6.06 5 S 712 5.16 5 C 73092 2.51 5 N 20148 2.21 5 O 20324 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ARG 42": "NH1" <-> "NH2" Residue "B ARG 76": "NH1" <-> "NH2" Residue "B ARG 178": "NH1" <-> "NH2" Residue "B ARG 266": "NH1" <-> "NH2" Residue "B ARG 469": "NH1" <-> "NH2" Residue "B ARG 472": "NH1" <-> "NH2" Residue "B ARG 474": "NH1" <-> "NH2" Residue "B ARG 553": "NH1" <-> "NH2" Residue "B ARG 645": "NH1" <-> "NH2" Residue "B ARG 683": "NH1" <-> "NH2" Residue "B PHE 771": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 951": "NH1" <-> "NH2" Residue "B ARG 1000": "NH1" <-> "NH2" Residue "B ARG 1110": "NH1" <-> "NH2" Residue "B ARG 1212": "NH1" <-> "NH2" Residue "B ARG 1271": "NH1" <-> "NH2" Residue "B ARG 1275": "NH1" <-> "NH2" Residue "B ARG 1290": "NH1" <-> "NH2" Residue "B ARG 1594": "NH1" <-> "NH2" Residue "B ARG 1607": "NH1" <-> "NH2" Residue "B ARG 1618": "NH1" <-> "NH2" Residue "B ARG 1619": "NH1" <-> "NH2" Residue "B ARG 1656": "NH1" <-> "NH2" Residue "B ARG 1725": "NH1" <-> "NH2" Residue "B ARG 1743": "NH1" <-> "NH2" Residue "B ARG 1798": "NH1" <-> "NH2" Residue "B ARG 2000": "NH1" <-> "NH2" Residue "B ARG 2141": "NH1" <-> "NH2" Residue "B ARG 2356": "NH1" <-> "NH2" Residue "B ARG 2455": "NH1" <-> "NH2" Residue "B ARG 2509": "NH1" <-> "NH2" Residue "B ARG 3437": "NH1" <-> "NH2" Residue "B ARG 3644": "NH1" <-> "NH2" Residue "B ARG 3881": "NH1" <-> "NH2" Residue "B ARG 3899": "NH1" <-> "NH2" Residue "B ARG 3944": "NH1" <-> "NH2" Residue "B ARG 4132": "NH1" <-> "NH2" Residue "B ARG 4170": "NH1" <-> "NH2" Residue "B ARG 4187": "NH1" <-> "NH2" Residue "B ARG 4671": "NH1" <-> "NH2" Residue "B ARG 4677": "NH1" <-> "NH2" Residue "B ARG 4701": "NH1" <-> "NH2" Residue "B ARG 4822": "NH1" <-> "NH2" Residue "B PHE 4856": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 4858": "NH1" <-> "NH2" Residue "B ARG 5015": "NH1" <-> "NH2" Residue "B ARG 5027": "NH1" <-> "NH2" Residue "C ARG 75": "NH1" <-> "NH2" Residue "D ARG 42": "NH1" <-> "NH2" Residue "E ARG 76": "NH1" <-> "NH2" Residue "E ARG 178": "NH1" <-> "NH2" Residue "E ARG 266": "NH1" <-> "NH2" Residue "E ARG 469": "NH1" <-> "NH2" Residue "E ARG 472": "NH1" <-> "NH2" Residue "E ARG 474": "NH1" <-> "NH2" Residue "E ARG 553": "NH1" <-> "NH2" Residue "E ARG 645": "NH1" <-> "NH2" Residue "E ARG 683": "NH1" <-> "NH2" Residue "E PHE 771": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 951": "NH1" <-> "NH2" Residue "E ARG 1000": "NH1" <-> "NH2" Residue "E ARG 1110": "NH1" <-> "NH2" Residue "E ARG 1212": "NH1" <-> "NH2" Residue "E ARG 1271": "NH1" <-> "NH2" Residue "E ARG 1275": "NH1" <-> "NH2" Residue "E ARG 1290": "NH1" <-> "NH2" Residue "E ARG 1594": "NH1" <-> "NH2" Residue "E ARG 1607": "NH1" <-> "NH2" Residue "E ARG 1618": "NH1" <-> "NH2" Residue "E ARG 1619": "NH1" <-> "NH2" Residue "E ARG 1656": "NH1" <-> "NH2" Residue "E ARG 1725": "NH1" <-> "NH2" Residue "E ARG 1743": "NH1" <-> "NH2" Residue "E ARG 1798": "NH1" <-> "NH2" Residue "E ARG 2000": "NH1" <-> "NH2" Residue "E ARG 2141": "NH1" <-> "NH2" Residue "E ARG 2356": "NH1" <-> "NH2" Residue "E ARG 2455": "NH1" <-> "NH2" Residue "E ARG 2509": "NH1" <-> "NH2" Residue "E ARG 3437": "NH1" <-> "NH2" Residue "E ARG 3644": "NH1" <-> "NH2" Residue "E ARG 3881": "NH1" <-> "NH2" Residue "E ARG 3899": "NH1" <-> "NH2" Residue "E ARG 3944": "NH1" <-> "NH2" Residue "E ARG 4132": "NH1" <-> "NH2" Residue "E ARG 4170": "NH1" <-> "NH2" Residue "E ARG 4187": "NH1" <-> "NH2" Residue "E ARG 4671": "NH1" <-> "NH2" Residue "E ARG 4677": "NH1" <-> "NH2" Residue "E ARG 4701": "NH1" <-> "NH2" Residue "E ARG 4822": "NH1" <-> "NH2" Residue "E PHE 4856": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 4858": "NH1" <-> "NH2" Residue "E ARG 5015": "NH1" <-> "NH2" Residue "E ARG 5027": "NH1" <-> "NH2" Residue "F ARG 75": "NH1" <-> "NH2" Residue "G ARG 42": "NH1" <-> "NH2" Residue "H ARG 76": "NH1" <-> "NH2" Residue "H ARG 178": "NH1" <-> "NH2" Residue "H ARG 266": "NH1" <-> "NH2" Residue "H ARG 469": "NH1" <-> "NH2" Residue "H ARG 472": "NH1" <-> "NH2" Residue "H ARG 474": "NH1" <-> "NH2" Residue "H ARG 553": "NH1" <-> "NH2" Residue "H ARG 645": "NH1" <-> "NH2" Residue "H ARG 683": "NH1" <-> "NH2" Residue "H PHE 771": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 951": "NH1" <-> "NH2" Residue "H ARG 1000": "NH1" <-> "NH2" Residue "H ARG 1110": "NH1" <-> "NH2" Residue "H ARG 1212": "NH1" <-> "NH2" Residue "H ARG 1271": "NH1" <-> "NH2" Residue "H ARG 1275": "NH1" <-> "NH2" Residue "H ARG 1290": "NH1" <-> "NH2" Residue "H ARG 1594": "NH1" <-> "NH2" Residue "H ARG 1607": "NH1" <-> "NH2" Residue "H ARG 1618": "NH1" <-> "NH2" Residue "H ARG 1619": "NH1" <-> "NH2" Residue "H ARG 1656": "NH1" <-> "NH2" Residue "H ARG 1725": "NH1" <-> "NH2" Residue "H ARG 1743": "NH1" <-> "NH2" Residue "H ARG 1798": "NH1" <-> "NH2" Residue "H ARG 2000": "NH1" <-> "NH2" Residue "H ARG 2141": "NH1" <-> "NH2" Residue "H ARG 2356": "NH1" <-> "NH2" Residue "H ARG 2455": "NH1" <-> "NH2" Residue "H ARG 2509": "NH1" <-> "NH2" Residue "H ARG 3437": "NH1" <-> "NH2" Residue "H ARG 3644": "NH1" <-> "NH2" Residue "H ARG 3881": "NH1" <-> "NH2" Residue "H ARG 3899": "NH1" <-> "NH2" Residue "H ARG 3944": "NH1" <-> "NH2" Residue "H ARG 4132": "NH1" <-> "NH2" Residue "H ARG 4170": "NH1" <-> "NH2" Residue "H ARG 4187": "NH1" <-> "NH2" Residue "H ARG 4671": "NH1" <-> "NH2" Residue "H ARG 4677": "NH1" <-> "NH2" Residue "H ARG 4701": "NH1" <-> "NH2" Residue "H ARG 4822": "NH1" <-> "NH2" Residue "H PHE 4856": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 4858": "NH1" <-> "NH2" Residue "H ARG 5015": "NH1" <-> "NH2" Residue "H ARG 5027": "NH1" <-> "NH2" Residue "I ARG 75": "NH1" <-> "NH2" Residue "J ARG 42": "NH1" <-> "NH2" Residue "K ARG 76": "NH1" <-> "NH2" Residue "K ARG 178": "NH1" <-> "NH2" Residue "K ARG 266": "NH1" <-> "NH2" Residue "K ARG 469": "NH1" <-> "NH2" Residue "K ARG 472": "NH1" <-> "NH2" Residue "K ARG 474": "NH1" <-> "NH2" Residue "K ARG 553": "NH1" <-> "NH2" Residue "K ARG 645": "NH1" <-> "NH2" Residue "K ARG 683": "NH1" <-> "NH2" Residue "K PHE 771": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 951": "NH1" <-> "NH2" Residue "K ARG 1000": "NH1" <-> "NH2" Residue "K ARG 1110": "NH1" <-> "NH2" Residue "K ARG 1212": "NH1" <-> "NH2" Residue "K ARG 1271": "NH1" <-> "NH2" Residue "K ARG 1275": "NH1" <-> "NH2" Residue "K ARG 1290": "NH1" <-> "NH2" Residue "K ARG 1594": "NH1" <-> "NH2" Residue "K ARG 1607": "NH1" <-> "NH2" Residue "K ARG 1618": "NH1" <-> "NH2" Residue "K ARG 1619": "NH1" <-> "NH2" Residue "K ARG 1656": "NH1" <-> "NH2" Residue "K ARG 1725": "NH1" <-> "NH2" Residue "K ARG 1743": "NH1" <-> "NH2" Residue "K ARG 1798": "NH1" <-> "NH2" Residue "K ARG 2000": "NH1" <-> "NH2" Residue "K ARG 2141": "NH1" <-> "NH2" Residue "K ARG 2356": "NH1" <-> "NH2" Residue "K ARG 2455": "NH1" <-> "NH2" Residue "K ARG 2509": "NH1" <-> "NH2" Residue "K ARG 3437": "NH1" <-> "NH2" Residue "K ARG 3644": "NH1" <-> "NH2" Residue "K ARG 3881": "NH1" <-> "NH2" Residue "K ARG 3899": "NH1" <-> "NH2" Residue "K ARG 3944": "NH1" <-> "NH2" Residue "K ARG 4132": "NH1" <-> "NH2" Residue "K ARG 4170": "NH1" <-> "NH2" Residue "K ARG 4187": "NH1" <-> "NH2" Residue "K ARG 4671": "NH1" <-> "NH2" Residue "K ARG 4677": "NH1" <-> "NH2" Residue "K ARG 4701": "NH1" <-> "NH2" Residue "K ARG 4822": "NH1" <-> "NH2" Residue "K PHE 4856": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 4858": "NH1" <-> "NH2" Residue "K ARG 5015": "NH1" <-> "NH2" Residue "K ARG 5027": "NH1" <-> "NH2" Residue "L ARG 75": "NH1" <-> "NH2" Time to flip residues: 1.32s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 114280 Number of models: 1 Model: "" Number of chains: 16 Chain: "A" Number of atoms: 742 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 742 Classifications: {'peptide': 106} Incomplete info: {'truncation_to_alanine': 16} Link IDs: {'PTRANS': 7, 'TRANS': 98} Unresolved non-hydrogen bonds: 67 Unresolved non-hydrogen angles: 78 Unresolved non-hydrogen dihedrals: 56 Planarities with less than four sites: {'GLU:plan': 5, 'ARG:plan': 3, 'ASN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 44 Chain: "B" Number of atoms: 27011 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 3798, 26996 Classifications: {'peptide': 3798} Incomplete info: {'truncation_to_alanine': 990} Link IDs: {'PTRANS': 155, 'TRANS': 3642} Chain breaks: 58 Unresolved chain link angles: 14 Unresolved non-hydrogen bonds: 3101 Unresolved non-hydrogen angles: 4034 Unresolved non-hydrogen dihedrals: 2292 Unresolved non-hydrogen chiralities: 96 Planarities with less than four sites: {'GLN:plan1': 34, 'HIS:plan': 12, 'UNK:plan-1': 353, 'TYR:plan': 10, 'ASN:plan1': 26, 'TRP:plan': 6, 'ASP:plan': 91, 'PHE:plan': 7, 'GLU:plan': 161, 'ARG:plan': 60} Unresolved non-hydrogen planarities: 2010 Conformer: "B" Number of residues, atoms: 3798, 26996 Classifications: {'peptide': 3798} Incomplete info: {'truncation_to_alanine': 990} Link IDs: {'PTRANS': 155, 'TRANS': 3642} Chain breaks: 58 Unresolved chain link angles: 14 Unresolved non-hydrogen bonds: 3101 Unresolved non-hydrogen angles: 4034 Unresolved non-hydrogen dihedrals: 2292 Unresolved non-hydrogen chiralities: 96 Planarities with less than four sites: {'GLN:plan1': 34, 'HIS:plan': 12, 'UNK:plan-1': 353, 'TYR:plan': 10, 'ASN:plan1': 26, 'TRP:plan': 6, 'ASP:plan': 91, 'PHE:plan': 7, 'GLU:plan': 161, 'ARG:plan': 60} Unresolved non-hydrogen planarities: 2010 bond proxies already assigned to first conformer: 27499 Chain: "C" Number of atoms: 816 Number of conformers: 1 Conformer: "" Number of residues, atoms: 135, 816 Classifications: {'peptide': 135} Incomplete info: {'truncation_to_alanine': 74} Link IDs: {'PTRANS': 2, 'TRANS': 132} Chain breaks: 2 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 267 Unresolved non-hydrogen angles: 335 Unresolved non-hydrogen dihedrals: 212 Unresolved non-hydrogen chiralities: 18 Planarities with less than four sites: {'GLN:plan1': 3, 'HIS:plan': 1, 'TYR:plan': 2, 'ASN:plan1': 5, 'ASP:plan': 9, 'PHE:plan': 2, 'GLU:plan': 15, 'ARG:plan': 5} Unresolved non-hydrogen planarities: 170 Chain: "D" Number of atoms: 742 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 742 Classifications: {'peptide': 106} Incomplete info: {'truncation_to_alanine': 16} Link IDs: {'PTRANS': 7, 'TRANS': 98} Unresolved non-hydrogen bonds: 67 Unresolved non-hydrogen angles: 78 Unresolved non-hydrogen dihedrals: 56 Planarities with less than four sites: {'GLU:plan': 5, 'ARG:plan': 3, 'ASN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 44 Chain: "E" Number of atoms: 27011 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 3798, 26996 Classifications: {'peptide': 3798} Incomplete info: {'truncation_to_alanine': 990} Link IDs: {'PTRANS': 155, 'TRANS': 3642} Chain breaks: 58 Unresolved chain link angles: 14 Unresolved non-hydrogen bonds: 3101 Unresolved non-hydrogen angles: 4034 Unresolved non-hydrogen dihedrals: 2292 Unresolved non-hydrogen chiralities: 96 Planarities with less than four sites: {'GLN:plan1': 34, 'HIS:plan': 12, 'UNK:plan-1': 353, 'TYR:plan': 10, 'ASN:plan1': 26, 'TRP:plan': 6, 'ASP:plan': 91, 'PHE:plan': 7, 'GLU:plan': 161, 'ARG:plan': 60} Unresolved non-hydrogen planarities: 2010 Conformer: "B" Number of residues, atoms: 3798, 26996 Classifications: {'peptide': 3798} Incomplete info: {'truncation_to_alanine': 990} Link IDs: {'PTRANS': 155, 'TRANS': 3642} Chain breaks: 58 Unresolved chain link angles: 14 Unresolved non-hydrogen bonds: 3101 Unresolved non-hydrogen angles: 4034 Unresolved non-hydrogen dihedrals: 2292 Unresolved non-hydrogen chiralities: 96 Planarities with less than four sites: {'GLN:plan1': 34, 'HIS:plan': 12, 'UNK:plan-1': 353, 'TYR:plan': 10, 'ASN:plan1': 26, 'TRP:plan': 6, 'ASP:plan': 91, 'PHE:plan': 7, 'GLU:plan': 161, 'ARG:plan': 60} Unresolved non-hydrogen planarities: 2010 bond proxies already assigned to first conformer: 27499 Chain: "F" Number of atoms: 816 Number of conformers: 1 Conformer: "" Number of residues, atoms: 135, 816 Classifications: {'peptide': 135} Incomplete info: {'truncation_to_alanine': 74} Link IDs: {'PTRANS': 2, 'TRANS': 132} Chain breaks: 2 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 267 Unresolved non-hydrogen angles: 335 Unresolved non-hydrogen dihedrals: 212 Unresolved non-hydrogen chiralities: 18 Planarities with less than four sites: {'GLN:plan1': 3, 'HIS:plan': 1, 'TYR:plan': 2, 'ASN:plan1': 5, 'ASP:plan': 9, 'PHE:plan': 2, 'GLU:plan': 15, 'ARG:plan': 5} Unresolved non-hydrogen planarities: 170 Chain: "G" Number of atoms: 742 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 742 Classifications: {'peptide': 106} Incomplete info: {'truncation_to_alanine': 16} Link IDs: {'PTRANS': 7, 'TRANS': 98} Unresolved non-hydrogen bonds: 67 Unresolved non-hydrogen angles: 78 Unresolved non-hydrogen dihedrals: 56 Planarities with less than four sites: {'GLU:plan': 5, 'ARG:plan': 3, 'ASN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 44 Chain: "H" Number of atoms: 27011 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 3798, 26996 Classifications: {'peptide': 3798} Incomplete info: {'truncation_to_alanine': 990} Link IDs: {'PTRANS': 155, 'TRANS': 3642} Chain breaks: 58 Unresolved chain link angles: 14 Unresolved non-hydrogen bonds: 3101 Unresolved non-hydrogen angles: 4034 Unresolved non-hydrogen dihedrals: 2292 Unresolved non-hydrogen chiralities: 96 Planarities with less than four sites: {'GLN:plan1': 34, 'HIS:plan': 12, 'UNK:plan-1': 353, 'TYR:plan': 10, 'ASN:plan1': 26, 'TRP:plan': 6, 'ASP:plan': 91, 'PHE:plan': 7, 'GLU:plan': 161, 'ARG:plan': 60} Unresolved non-hydrogen planarities: 2010 Conformer: "B" Number of residues, atoms: 3798, 26996 Classifications: {'peptide': 3798} Incomplete info: {'truncation_to_alanine': 990} Link IDs: {'PTRANS': 155, 'TRANS': 3642} Chain breaks: 58 Unresolved chain link angles: 14 Unresolved non-hydrogen bonds: 3101 Unresolved non-hydrogen angles: 4034 Unresolved non-hydrogen dihedrals: 2292 Unresolved non-hydrogen chiralities: 96 Planarities with less than four sites: {'GLN:plan1': 34, 'HIS:plan': 12, 'UNK:plan-1': 353, 'TYR:plan': 10, 'ASN:plan1': 26, 'TRP:plan': 6, 'ASP:plan': 91, 'PHE:plan': 7, 'GLU:plan': 161, 'ARG:plan': 60} Unresolved non-hydrogen planarities: 2010 bond proxies already assigned to first conformer: 27499 Chain: "I" Number of atoms: 816 Number of conformers: 1 Conformer: "" Number of residues, atoms: 135, 816 Classifications: {'peptide': 135} Incomplete info: {'truncation_to_alanine': 74} Link IDs: {'PTRANS': 2, 'TRANS': 132} Chain breaks: 2 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 267 Unresolved non-hydrogen angles: 335 Unresolved non-hydrogen dihedrals: 212 Unresolved non-hydrogen chiralities: 18 Planarities with less than four sites: {'GLN:plan1': 3, 'HIS:plan': 1, 'TYR:plan': 2, 'ASN:plan1': 5, 'ASP:plan': 9, 'PHE:plan': 2, 'GLU:plan': 15, 'ARG:plan': 5} Unresolved non-hydrogen planarities: 170 Chain: "J" Number of atoms: 742 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 742 Classifications: {'peptide': 106} Incomplete info: {'truncation_to_alanine': 16} Link IDs: {'PTRANS': 7, 'TRANS': 98} Unresolved non-hydrogen bonds: 67 Unresolved non-hydrogen angles: 78 Unresolved non-hydrogen dihedrals: 56 Planarities with less than four sites: {'GLU:plan': 5, 'ARG:plan': 3, 'ASN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 44 Chain: "K" Number of atoms: 27011 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 3798, 26996 Classifications: {'peptide': 3798} Incomplete info: {'truncation_to_alanine': 990} Link IDs: {'PTRANS': 155, 'TRANS': 3642} Chain breaks: 58 Unresolved chain link angles: 14 Unresolved non-hydrogen bonds: 3101 Unresolved non-hydrogen angles: 4034 Unresolved non-hydrogen dihedrals: 2292 Unresolved non-hydrogen chiralities: 96 Planarities with less than four sites: {'GLN:plan1': 34, 'HIS:plan': 12, 'UNK:plan-1': 353, 'TYR:plan': 10, 'ASN:plan1': 26, 'TRP:plan': 6, 'ASP:plan': 91, 'PHE:plan': 7, 'GLU:plan': 161, 'ARG:plan': 60} Unresolved non-hydrogen planarities: 2010 Conformer: "B" Number of residues, atoms: 3798, 26996 Classifications: {'peptide': 3798} Incomplete info: {'truncation_to_alanine': 990} Link IDs: {'PTRANS': 155, 'TRANS': 3642} Chain breaks: 58 Unresolved chain link angles: 14 Unresolved non-hydrogen bonds: 3101 Unresolved non-hydrogen angles: 4034 Unresolved non-hydrogen dihedrals: 2292 Unresolved non-hydrogen chiralities: 96 Planarities with less than four sites: {'GLN:plan1': 34, 'HIS:plan': 12, 'UNK:plan-1': 353, 'TYR:plan': 10, 'ASN:plan1': 26, 'TRP:plan': 6, 'ASP:plan': 91, 'PHE:plan': 7, 'GLU:plan': 161, 'ARG:plan': 60} Unresolved non-hydrogen planarities: 2010 bond proxies already assigned to first conformer: 27499 Chain: "L" Number of atoms: 816 Number of conformers: 1 Conformer: "" Number of residues, atoms: 135, 816 Classifications: {'peptide': 135} Incomplete info: {'truncation_to_alanine': 74} Link IDs: {'PTRANS': 2, 'TRANS': 132} Chain breaks: 2 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 267 Unresolved non-hydrogen angles: 335 Unresolved non-hydrogen dihedrals: 212 Unresolved non-hydrogen chiralities: 18 Planarities with less than four sites: {'GLN:plan1': 3, 'HIS:plan': 1, 'TYR:plan': 2, 'ASN:plan1': 5, 'ASP:plan': 9, 'PHE:plan': 2, 'GLU:plan': 15, 'ARG:plan': 5} Unresolved non-hydrogen planarities: 170 Chain: "B" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "E" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "H" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "K" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 27118 SG CYS B4956 173.987 156.629 80.141 1.00 89.30 S ATOM 27143 SG CYS B4959 172.458 154.507 83.030 1.00 85.11 S ATOM 55687 SG CYS E4956 155.111 173.987 80.141 1.00 89.30 S ATOM 55712 SG CYS E4959 157.233 172.458 83.030 1.00 85.11 S ATOM 84256 SG CYS H4956 137.752 155.112 80.141 1.00 89.30 S ATOM 84281 SG CYS H4959 139.281 157.234 83.030 1.00 85.11 S ATOM A09W9 SG CYS K4956 156.628 137.754 80.141 1.00 89.30 S ATOM A09WY SG CYS K4959 154.506 139.283 83.030 1.00 85.11 S Residues with excluded nonbonded symmetry interactions: 4 residue: pdb=" N ALYS B2750 " occ=0.50 ... (8 atoms not shown) pdb=" CB BLYS B2750 " occ=0.50 residue: pdb=" N ALYS E2750 " occ=0.50 ... (8 atoms not shown) pdb=" CB BLYS E2750 " occ=0.50 residue: pdb=" N ALYS H2750 " occ=0.50 ... (8 atoms not shown) pdb=" CB BLYS H2750 " occ=0.50 residue: pdb=" N ALYS K2750 " occ=0.50 ... (8 atoms not shown) pdb=" CB BLYS K2750 " occ=0.50 Time building chain proxies: 78.28, per 1000 atoms: 0.68 Number of scatterers: 114280 At special positions: 0 Unit cell: (312.83, 312.83, 202.74, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) Zn 4 29.99 S 712 16.00 O 20324 8.00 N 20148 7.00 C 73092 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 29.25 Conformation dependent library (CDL) restraints added in 27.1 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN B5101 " pdb="ZN ZN B5101 " - pdb=" NE2 HIS B4981 " pdb="ZN ZN B5101 " - pdb=" NE2 HIS B4976 " pdb="ZN ZN B5101 " - pdb=" SG CYS B4959 " pdb="ZN ZN B5101 " - pdb=" SG CYS B4956 " pdb=" ZN E5101 " pdb="ZN ZN E5101 " - pdb=" NE2 HIS E4981 " pdb="ZN ZN E5101 " - pdb=" NE2 HIS E4976 " pdb="ZN ZN E5101 " - pdb=" SG CYS E4959 " pdb="ZN ZN E5101 " - pdb=" SG CYS E4956 " pdb=" ZN H5101 " pdb="ZN ZN H5101 " - pdb=" NE2 HIS H4981 " pdb="ZN ZN H5101 " - pdb=" NE2 HIS H4976 " pdb="ZN ZN H5101 " - pdb=" SG CYS H4959 " pdb="ZN ZN H5101 " - pdb=" SG CYS H4956 " pdb=" ZN K5101 " pdb="ZN ZN K5101 " - pdb=" NE2 HIS K4981 " pdb="ZN ZN K5101 " - pdb=" NE2 HIS K4976 " pdb="ZN ZN K5101 " - pdb=" SG CYS K4959 " pdb="ZN ZN K5101 " - pdb=" SG CYS K4956 " Number of angles added : 8 28936 Ramachandran restraints generated. 14468 Oldfield, 0 Emsley, 14468 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 30472 Finding SS restraints... Secondary structure from input PDB file: 672 helices and 112 sheets defined 59.5% alpha, 9.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 13.64 Creating SS restraints... Processing helix chain 'A' and resid 56 through 66 removed outlier: 3.529A pdb=" N GLN A 65 " --> pdb=" O GLU A 61 " (cutoff:3.500A) Processing helix chain 'B' and resid 74 through 84 Processing helix chain 'B' and resid 249 through 253 removed outlier: 3.539A pdb=" N VAL B 252 " --> pdb=" O GLY B 249 " (cutoff:3.500A) Processing helix chain 'B' and resid 394 through 424 removed outlier: 3.575A pdb=" N SER B 398 " --> pdb=" O GLN B 394 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N TYR B 405 " --> pdb=" O ALA B 401 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N GLY B 409 " --> pdb=" O TYR B 405 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N LEU B 410 " --> pdb=" O SER B 406 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N PHE B 421 " --> pdb=" O GLY B 417 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N GLY B 423 " --> pdb=" O ASP B 419 " (cutoff:3.500A) Processing helix chain 'B' and resid 437 through 452 removed outlier: 3.536A pdb=" N ILE B 442 " --> pdb=" O LEU B 438 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N LEU B 443 " --> pdb=" O GLU B 439 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N GLY B 450 " --> pdb=" O GLN B 446 " (cutoff:3.500A) Processing helix chain 'B' and resid 460 through 481 removed outlier: 3.539A pdb=" N GLN B 465 " --> pdb=" O HIS B 461 " (cutoff:3.500A) removed outlier: 4.405A pdb=" N SER B 466 " --> pdb=" O GLU B 462 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N GLU B 481 " --> pdb=" O LEU B 477 " (cutoff:3.500A) Processing helix chain 'B' and resid 482 through 493 Processing helix chain 'B' and resid 510 through 531 removed outlier: 4.099A pdb=" N SER B 514 " --> pdb=" O GLU B 510 " (cutoff:3.500A) removed outlier: 4.394A pdb=" N LYS B 516 " --> pdb=" O ALA B 512 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N GLU B 517 " --> pdb=" O GLU B 513 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N LEU B 529 " --> pdb=" O ILE B 525 " (cutoff:3.500A) Processing helix chain 'B' and resid 533 through 539 removed outlier: 3.779A pdb=" N CYS B 537 " --> pdb=" O ASN B 533 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N LEU B 539 " --> pdb=" O ALA B 535 " (cutoff:3.500A) Processing helix chain 'B' and resid 540 through 542 No H-bonds generated for 'chain 'B' and resid 540 through 542' Processing helix chain 'B' and resid 544 through 550 removed outlier: 3.654A pdb=" N LYS B 550 " --> pdb=" O TRP B 546 " (cutoff:3.500A) Processing helix chain 'B' and resid 556 through 571 removed outlier: 3.642A pdb=" N LEU B 561 " --> pdb=" O SER B 557 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N GLU B 562 " --> pdb=" O SER B 558 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE B 569 " --> pdb=" O TYR B 565 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N GLU B 570 " --> pdb=" O CYS B 566 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N SER B 571 " --> pdb=" O VAL B 567 " (cutoff:3.500A) Processing helix chain 'B' and resid 572 through 578 removed outlier: 3.663A pdb=" N ILE B 578 " --> pdb=" O LEU B 575 " (cutoff:3.500A) Processing helix chain 'B' and resid 579 through 593 removed outlier: 3.772A pdb=" N ILE B 583 " --> pdb=" O GLN B 579 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU B 590 " --> pdb=" O ILE B 586 " (cutoff:3.500A) Processing helix chain 'B' and resid 596 through 607 removed outlier: 4.011A pdb=" N LEU B 600 " --> pdb=" O ASN B 596 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N ASP B 601 " --> pdb=" O HIS B 597 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VAL B 602 " --> pdb=" O LYS B 598 " (cutoff:3.500A) Processing helix chain 'B' and resid 614 through 626 removed outlier: 3.622A pdb=" N GLN B 618 " --> pdb=" O VAL B 614 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N LEU B 620 " --> pdb=" O SER B 616 " (cutoff:3.500A) Processing helix chain 'B' and resid 812 through 815 Processing helix chain 'B' and resid 864 through 890 removed outlier: 3.612A pdb=" N GLU B 868 " --> pdb=" O PRO B 864 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N GLU B 872 " --> pdb=" O GLU B 868 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LYS B 873 " --> pdb=" O ARG B 869 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ARG B 886 " --> pdb=" O TRP B 882 " (cutoff:3.500A) Processing helix chain 'B' and resid 909 through 913 removed outlier: 3.707A pdb=" N LEU B 913 " --> pdb=" O PHE B 910 " (cutoff:3.500A) Processing helix chain 'B' and resid 914 through 936 Processing helix chain 'B' and resid 944 through 949 removed outlier: 3.794A pdb=" N ASP B 948 " --> pdb=" O GLU B 944 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N ASN B 949 " --> pdb=" O LYS B 945 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 944 through 949' Processing helix chain 'B' and resid 956 through 960 Processing helix chain 'B' and resid 978 through 1003 removed outlier: 3.902A pdb=" N THR B 983 " --> pdb=" O PRO B 979 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N LEU B 984 " --> pdb=" O ALA B 980 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ARG B1000 " --> pdb=" O TRP B 996 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ALA B1002 " --> pdb=" O ARG B 998 " (cutoff:3.500A) Processing helix chain 'B' and resid 1018 through 1022 removed outlier: 4.398A pdb=" N VAL B1022 " --> pdb=" O PRO B1019 " (cutoff:3.500A) Processing helix chain 'B' and resid 1028 through 1049 removed outlier: 3.866A pdb=" N ALA B1042 " --> pdb=" O SER B1038 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N TYR B1049 " --> pdb=" O THR B1045 " (cutoff:3.500A) Processing helix chain 'B' and resid 1079 through 1082 Processing helix chain 'B' and resid 1213 through 1218 removed outlier: 3.513A pdb=" N GLY B1218 " --> pdb=" O PHE B1214 " (cutoff:3.500A) Processing helix chain 'B' and resid 1444 through 1448 removed outlier: 3.742A pdb=" N CYS B1447 " --> pdb=" O GLU B1444 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N VAL B1448 " --> pdb=" O PRO B1445 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 1444 through 1448' Processing helix chain 'B' and resid 1465 through 1469 Processing helix chain 'B' and resid 1576 through 1578 No H-bonds generated for 'chain 'B' and resid 1576 through 1578' Processing helix chain 'B' and resid 1651 through 1655 removed outlier: 3.684A pdb=" N SER B1654 " --> pdb=" O LEU B1651 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N GLU B1655 " --> pdb=" O GLU B1652 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 1651 through 1655' Processing helix chain 'B' and resid 1656 through 1673 removed outlier: 3.609A pdb=" N PHE B1662 " --> pdb=" O ASP B1658 " (cutoff:3.500A) Processing helix chain 'B' and resid 1681 through 1689 removed outlier: 3.684A pdb=" N CYS B1686 " --> pdb=" O ALA B1682 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N SER B1687 " --> pdb=" O HIS B1683 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N HIS B1688 " --> pdb=" O ALA B1684 " (cutoff:3.500A) Processing helix chain 'B' and resid 1690 through 1700 removed outlier: 3.554A pdb=" N GLU B1699 " --> pdb=" O LEU B1695 " (cutoff:3.500A) Processing helix chain 'B' and resid 1704 through 1720 removed outlier: 3.628A pdb=" N TYR B1711 " --> pdb=" O LEU B1707 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N ILE B1716 " --> pdb=" O TYR B1712 " (cutoff:3.500A) Processing helix chain 'B' and resid 1720 through 1730 removed outlier: 3.958A pdb=" N SER B1726 " --> pdb=" O SER B1722 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N MET B1730 " --> pdb=" O SER B1726 " (cutoff:3.500A) Processing helix chain 'B' and resid 1739 through 1744 removed outlier: 3.981A pdb=" N ALA B1744 " --> pdb=" O PRO B1740 " (cutoff:3.500A) Processing helix chain 'B' and resid 1804 through 1825 removed outlier: 3.844A pdb=" N ASP B1810 " --> pdb=" O GLU B1806 " (cutoff:3.500A) Processing helix chain 'B' and resid 1830 through 1834 removed outlier: 4.029A pdb=" N SER B1834 " --> pdb=" O VAL B1831 " (cutoff:3.500A) Processing helix chain 'B' and resid 1835 through 1852 removed outlier: 3.670A pdb=" N PHE B1839 " --> pdb=" O VAL B1835 " (cutoff:3.500A) Proline residue: B1841 - end of helix removed outlier: 3.658A pdb=" N LEU B1845 " --> pdb=" O PRO B1841 " (cutoff:3.500A) Processing helix chain 'B' and resid 1856 through 1868 removed outlier: 3.741A pdb=" N LYS B1861 " --> pdb=" O ASP B1857 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N GLN B1862 " --> pdb=" O GLU B1858 " (cutoff:3.500A) Processing helix chain 'B' and resid 1933 through 1984 removed outlier: 4.065A pdb=" N GLN B1939 " --> pdb=" O SER B1935 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N ASN B1942 " --> pdb=" O LEU B1938 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N TYR B1946 " --> pdb=" O ASN B1942 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N PHE B1947 " --> pdb=" O LEU B1943 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N ARG B1965 " --> pdb=" O ALA B1961 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N ASP B1968 " --> pdb=" O GLU B1964 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N LYS B1969 " --> pdb=" O ARG B1965 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ALA B1972 " --> pdb=" O ASP B1968 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N ASN B1973 " --> pdb=" O LYS B1969 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N LEU B1981 " --> pdb=" O ARG B1977 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N MET B1982 " --> pdb=" O TYR B1978 " (cutoff:3.500A) Processing helix chain 'B' and resid 1988 through 1996 removed outlier: 3.526A pdb=" N ARG B1994 " --> pdb=" O ALA B1990 " (cutoff:3.500A) Processing helix chain 'B' and resid 1997 through 2001 removed outlier: 3.528A pdb=" N ARG B2000 " --> pdb=" O ARG B1997 " (cutoff:3.500A) Processing helix chain 'B' and resid 2002 through 2011 Processing helix chain 'B' and resid 2025 through 2044 removed outlier: 3.536A pdb=" N ARG B2029 " --> pdb=" O PRO B2025 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N GLN B2030 " --> pdb=" O ASP B2026 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N ASP B2031 " --> pdb=" O GLU B2027 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N LEU B2032 " --> pdb=" O ILE B2028 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N PHE B2035 " --> pdb=" O ASP B2031 " (cutoff:3.500A) Processing helix chain 'B' and resid 2094 through 2110 removed outlier: 3.685A pdb=" N SER B2100 " --> pdb=" O GLN B2096 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N ASP B2110 " --> pdb=" O TRP B2106 " (cutoff:3.500A) Processing helix chain 'B' and resid 2114 through 2130 removed outlier: 3.507A pdb=" N ALA B2120 " --> pdb=" O GLU B2116 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LEU B2124 " --> pdb=" O ALA B2120 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N ARG B2127 " --> pdb=" O SER B2123 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N GLN B2128 " --> pdb=" O LEU B2124 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N TYR B2129 " --> pdb=" O LEU B2125 " (cutoff:3.500A) Processing helix chain 'B' and resid 2130 through 2139 removed outlier: 3.505A pdb=" N LEU B2135 " --> pdb=" O GLY B2131 " (cutoff:3.500A) Processing helix chain 'B' and resid 2146 through 2148 No H-bonds generated for 'chain 'B' and resid 2146 through 2148' Processing helix chain 'B' and resid 2149 through 2165 removed outlier: 3.541A pdb=" N CYS B2159 " --> pdb=" O SER B2155 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N GLN B2162 " --> pdb=" O GLU B2158 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N ILE B2163 " --> pdb=" O CYS B2159 " (cutoff:3.500A) Processing helix chain 'B' and resid 2172 through 2187 removed outlier: 3.694A pdb=" N ASN B2177 " --> pdb=" O PRO B2173 " (cutoff:3.500A) Processing helix chain 'B' and resid 2190 through 2195 Processing helix chain 'B' and resid 2195 through 2203 removed outlier: 4.015A pdb=" N MET B2199 " --> pdb=" O HIS B2195 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ARG B2200 " --> pdb=" O PRO B2196 " (cutoff:3.500A) Processing helix chain 'B' and resid 2203 through 2217 removed outlier: 3.520A pdb=" N THR B2207 " --> pdb=" O GLY B2203 " (cutoff:3.500A) Processing helix chain 'B' and resid 2226 through 2242 removed outlier: 3.826A pdb=" N VAL B2230 " --> pdb=" O PHE B2226 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N THR B2231 " --> pdb=" O PRO B2227 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N SER B2232 " --> pdb=" O LYS B2228 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N CYS B2241 " --> pdb=" O LEU B2237 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ARG B2242 " --> pdb=" O CYS B2238 " (cutoff:3.500A) Processing helix chain 'B' and resid 2244 through 2253 removed outlier: 3.750A pdb=" N GLN B2248 " --> pdb=" O SER B2244 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N MET B2251 " --> pdb=" O ASN B2247 " (cutoff:3.500A) Processing helix chain 'B' and resid 2254 through 2261 removed outlier: 3.513A pdb=" N GLU B2260 " --> pdb=" O SER B2256 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N ASN B2261 " --> pdb=" O TYR B2257 " (cutoff:3.500A) Processing helix chain 'B' and resid 2272 through 2280 removed outlier: 3.784A pdb=" N VAL B2276 " --> pdb=" O THR B2272 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ALA B2277 " --> pdb=" O PRO B2273 " (cutoff:3.500A) Processing helix chain 'B' and resid 2284 through 2290 removed outlier: 3.523A pdb=" N ALA B2288 " --> pdb=" O ASN B2284 " (cutoff:3.500A) Processing helix chain 'B' and resid 2292 through 2309 removed outlier: 3.896A pdb=" N LEU B2296 " --> pdb=" O GLN B2292 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N GLY B2307 " --> pdb=" O LEU B2303 " (cutoff:3.500A) Processing helix chain 'B' and resid 2325 through 2339 removed outlier: 3.682A pdb=" N ARG B2331 " --> pdb=" O CYS B2327 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N TYR B2332 " --> pdb=" O GLY B2328 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N PHE B2335 " --> pdb=" O ARG B2331 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N PHE B2338 " --> pdb=" O ASP B2334 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ALA B2339 " --> pdb=" O PHE B2335 " (cutoff:3.500A) Processing helix chain 'B' and resid 2347 through 2360 removed outlier: 3.555A pdb=" N ASN B2352 " --> pdb=" O GLU B2348 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N VAL B2353 " --> pdb=" O GLU B2349 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N ARG B2360 " --> pdb=" O ARG B2356 " (cutoff:3.500A) Processing helix chain 'B' and resid 2376 through 2383 removed outlier: 3.548A pdb=" N ILE B2381 " --> pdb=" O LEU B2377 " (cutoff:3.500A) Processing helix chain 'B' and resid 2385 through 2386 No H-bonds generated for 'chain 'B' and resid 2385 through 2386' Processing helix chain 'B' and resid 2419 through 2438 removed outlier: 3.596A pdb=" N MET B2424 " --> pdb=" O GLY B2420 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N TYR B2427 " --> pdb=" O ILE B2423 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ALA B2438 " --> pdb=" O LEU B2434 " (cutoff:3.500A) Processing helix chain 'B' and resid 2449 through 2462 removed outlier: 3.579A pdb=" N ILE B2454 " --> pdb=" O GLU B2450 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N VAL B2462 " --> pdb=" O LEU B2458 " (cutoff:3.500A) Processing helix chain 'B' and resid 2463 through 2472 removed outlier: 3.791A pdb=" N LEU B2467 " --> pdb=" O PRO B2463 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N VAL B2468 " --> pdb=" O LEU B2464 " (cutoff:3.500A) Processing helix chain 'B' and resid 2497 through 2509 removed outlier: 3.565A pdb=" N SER B2502 " --> pdb=" O ASP B2498 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N MET B2503 " --> pdb=" O HIS B2499 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N LEU B2505 " --> pdb=" O ALA B2501 " (cutoff:3.500A) Processing helix chain 'B' and resid 2517 through 2526 removed outlier: 3.964A pdb=" N HIS B2521 " --> pdb=" O ALA B2517 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ASP B2524 " --> pdb=" O LEU B2520 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N VAL B2525 " --> pdb=" O HIS B2521 " (cutoff:3.500A) Processing helix chain 'B' and resid 2528 through 2533 removed outlier: 3.772A pdb=" N ARG B2532 " --> pdb=" O LEU B2528 " (cutoff:3.500A) Processing helix chain 'B' and resid 2548 through 2558 removed outlier: 3.995A pdb=" N ALA B2558 " --> pdb=" O TYR B2554 " (cutoff:3.500A) Processing helix chain 'B' and resid 2558 through 2565 removed outlier: 3.588A pdb=" N ILE B2563 " --> pdb=" O VAL B2559 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N LYS B2565 " --> pdb=" O PRO B2561 " (cutoff:3.500A) Processing helix chain 'B' and resid 2580 through 2590 removed outlier: 3.625A pdb=" N HIS B2585 " --> pdb=" O ASP B2581 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N THR B2586 " --> pdb=" O SER B2582 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N LEU B2590 " --> pdb=" O THR B2586 " (cutoff:3.500A) Processing helix chain 'B' and resid 2600 through 2612 removed outlier: 3.799A pdb=" N ILE B2604 " --> pdb=" O GLN B2600 " (cutoff:3.500A) Processing helix chain 'B' and resid 2623 through 2630 Processing helix chain 'B' and resid 2645 through 2650 Processing helix chain 'B' and resid 2665 through 2677 removed outlier: 4.220A pdb=" N UNK B2674 " --> pdb=" O UNK B2670 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N UNK B2675 " --> pdb=" O UNK B2671 " (cutoff:3.500A) Processing helix chain 'B' and resid 2689 through 2702 Processing helix chain 'B' and resid 2748 through 2750 No H-bonds generated for 'chain 'B' and resid 2748 through 2750' Processing helix chain 'B' and resid 2751 through 2772 Processing helix chain 'B' and resid 2793 through 2797 Processing helix chain 'B' and resid 2798 through 2819 removed outlier: 3.677A pdb=" N ILE B2804 " --> pdb=" O LYS B2800 " (cutoff:3.500A) removed outlier: 4.296A pdb=" N TYR B2805 " --> pdb=" O ASP B2801 " (cutoff:3.500A) Proline residue: B2808 - end of helix Processing helix chain 'B' and resid 2868 through 2897 removed outlier: 3.504A pdb=" N GLU B2876 " --> pdb=" O GLN B2872 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLN B2877 " --> pdb=" O ALA B2873 " (cutoff:3.500A) Processing helix chain 'B' and resid 2916 through 2933 removed outlier: 3.912A pdb=" N LYS B2922 " --> pdb=" O ARG B2918 " (cutoff:3.500A) Processing helix chain 'B' and resid 2957 through 2978 Processing helix chain 'B' and resid 3000 through 3004 Processing helix chain 'B' and resid 3010 through 3018 Processing helix chain 'B' and resid 3033 through 3046 Processing helix chain 'B' and resid 3053 through 3062 Processing helix chain 'B' and resid 3147 through 3166 Processing helix chain 'B' and resid 3174 through 3193 Processing helix chain 'B' and resid 3203 through 3217 Processing helix chain 'B' and resid 3226 through 3237 Processing helix chain 'B' and resid 3279 through 3288 Processing helix chain 'B' and resid 3293 through 3307 removed outlier: 3.579A pdb=" N UNK B3304 " --> pdb=" O UNK B3300 " (cutoff:3.500A) Processing helix chain 'B' and resid 3321 through 3335 removed outlier: 3.509A pdb=" N UNK B3327 " --> pdb=" O UNK B3323 " (cutoff:3.500A) Processing helix chain 'B' and resid 3347 through 3357 removed outlier: 3.596A pdb=" N UNK B3354 " --> pdb=" O UNK B3350 " (cutoff:3.500A) Processing helix chain 'B' and resid 3366 through 3385 removed outlier: 3.538A pdb=" N UNK B3373 " --> pdb=" O UNK B3369 " (cutoff:3.500A) Processing helix chain 'B' and resid 3413 through 3420 Processing helix chain 'B' and resid 3420 through 3427 Processing helix chain 'B' and resid 3429 through 3447 removed outlier: 3.702A pdb=" N GLU B3433 " --> pdb=" O ASN B3429 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N ARG B3437 " --> pdb=" O GLU B3433 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLU B3441 " --> pdb=" O ARG B3437 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ILE B3442 " --> pdb=" O MET B3438 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ILE B3444 " --> pdb=" O GLY B3440 " (cutoff:3.500A) Processing helix chain 'B' and resid 3510 through 3522 removed outlier: 3.510A pdb=" N UNK B3516 " --> pdb=" O UNK B3512 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N UNK B3522 " --> pdb=" O UNK B3518 " (cutoff:3.500A) Processing helix chain 'B' and resid 3535 through 3542 removed outlier: 3.670A pdb=" N UNK B3540 " --> pdb=" O UNK B3536 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N UNK B3542 " --> pdb=" O UNK B3538 " (cutoff:3.500A) Processing helix chain 'B' and resid 3549 through 3555 Processing helix chain 'B' and resid 3565 through 3574 removed outlier: 3.549A pdb=" N UNK B3572 " --> pdb=" O UNK B3568 " (cutoff:3.500A) Processing helix chain 'B' and resid 3589 through 3606 Processing helix chain 'B' and resid 3627 through 3632 removed outlier: 3.587A pdb=" N ALA B3630 " --> pdb=" O ALA B3627 " (cutoff:3.500A) Processing helix chain 'B' and resid 3641 through 3655 removed outlier: 3.571A pdb=" N MET B3648 " --> pdb=" O ARG B3644 " (cutoff:3.500A) removed outlier: 4.130A pdb=" N ALA B3655 " --> pdb=" O GLU B3651 " (cutoff:3.500A) Processing helix chain 'B' and resid 3664 through 3674 removed outlier: 3.776A pdb=" N MET B3669 " --> pdb=" O PHE B3665 " (cutoff:3.500A) removed outlier: 4.676A pdb=" N ILE B3670 " --> pdb=" O GLU B3666 " (cutoff:3.500A) Processing helix chain 'B' and resid 3692 through 3707 removed outlier: 3.538A pdb=" N LEU B3697 " --> pdb=" O PRO B3693 " (cutoff:3.500A) Processing helix chain 'B' and resid 3715 through 3731 removed outlier: 3.573A pdb=" N ALA B3720 " --> pdb=" O TYR B3716 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N TYR B3721 " --> pdb=" O LEU B3717 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ASP B3723 " --> pdb=" O MET B3719 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N CYS B3729 " --> pdb=" O MET B3725 " (cutoff:3.500A) Processing helix chain 'B' and resid 3748 through 3764 removed outlier: 3.570A pdb=" N LEU B3758 " --> pdb=" O GLU B3754 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N LEU B3759 " --> pdb=" O LYS B3755 " (cutoff:3.500A) Processing helix chain 'B' and resid 3765 through 3768 Processing helix chain 'B' and resid 3769 through 3782 removed outlier: 3.822A pdb=" N LEU B3775 " --> pdb=" O ALA B3771 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N SER B3779 " --> pdb=" O LEU B3775 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N CYS B3781 " --> pdb=" O MET B3777 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N LYS B3782 " --> pdb=" O ILE B3778 " (cutoff:3.500A) Processing helix chain 'B' and resid 3786 through 3799 removed outlier: 3.537A pdb=" N THR B3792 " --> pdb=" O MET B3788 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N LEU B3795 " --> pdb=" O SER B3791 " (cutoff:3.500A) Processing helix chain 'B' and resid 3804 through 3819 removed outlier: 3.504A pdb=" N ASP B3813 " --> pdb=" O GLN B3809 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N TYR B3814 " --> pdb=" O LYS B3810 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N LEU B3815 " --> pdb=" O MET B3811 " (cutoff:3.500A) Processing helix chain 'B' and resid 3821 through 3833 Processing helix chain 'B' and resid 3838 through 3850 removed outlier: 3.617A pdb=" N ARG B3844 " --> pdb=" O ASN B3840 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ASN B3846 " --> pdb=" O PHE B3842 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N LYS B3847 " --> pdb=" O GLU B3843 " (cutoff:3.500A) Processing helix chain 'B' and resid 3872 through 3886 removed outlier: 3.629A pdb=" N LEU B3883 " --> pdb=" O LEU B3879 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N LEU B3886 " --> pdb=" O PHE B3882 " (cutoff:3.500A) Processing helix chain 'B' and resid 3893 through 3900 removed outlier: 3.802A pdb=" N TYR B3897 " --> pdb=" O ASP B3893 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N LEU B3898 " --> pdb=" O PHE B3894 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ARG B3899 " --> pdb=" O GLN B3895 " (cutoff:3.500A) Processing helix chain 'B' and resid 3909 through 3934 removed outlier: 3.955A pdb=" N TRP B3930 " --> pdb=" O SER B3926 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N TYR B3931 " --> pdb=" O ASP B3927 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N TYR B3932 " --> pdb=" O PHE B3928 " (cutoff:3.500A) removed outlier: 4.620A pdb=" N GLY B3934 " --> pdb=" O TRP B3930 " (cutoff:3.500A) Processing helix chain 'B' and resid 3939 through 3964 removed outlier: 3.608A pdb=" N SER B3947 " --> pdb=" O LYS B3943 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N VAL B3952 " --> pdb=" O LYS B3948 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N GLN B3955 " --> pdb=" O SER B3951 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N ILE B3964 " --> pdb=" O LEU B3960 " (cutoff:3.500A) Processing helix chain 'B' and resid 3968 through 3977 removed outlier: 3.589A pdb=" N GLN B3973 " --> pdb=" O THR B3969 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N SER B3974 " --> pdb=" O GLY B3970 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N HIS B3977 " --> pdb=" O GLN B3973 " (cutoff:3.500A) Processing helix chain 'B' and resid 3979 through 3999 removed outlier: 3.539A pdb=" N ALA B3983 " --> pdb=" O ARG B3979 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLY B3986 " --> pdb=" O ASP B3982 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N HIS B3993 " --> pdb=" O HIS B3989 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N MET B3995 " --> pdb=" O PHE B3991 " (cutoff:3.500A) removed outlier: 4.541A pdb=" N MET B3996 " --> pdb=" O ALA B3992 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALA B3999 " --> pdb=" O MET B3995 " (cutoff:3.500A) Processing helix chain 'B' and resid 4004 through 4026 removed outlier: 3.785A pdb=" N LEU B4008 " --> pdb=" O GLN B4004 " (cutoff:3.500A) Processing helix chain 'B' and resid 4033 through 4046 removed outlier: 3.522A pdb=" N MET B4039 " --> pdb=" O ILE B4035 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ASP B4041 " --> pdb=" O ARG B4037 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N MET B4042 " --> pdb=" O GLN B4038 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLU B4045 " --> pdb=" O ASP B4041 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N SER B4046 " --> pdb=" O MET B4042 " (cutoff:3.500A) Processing helix chain 'B' and resid 4046 through 4069 removed outlier: 3.552A pdb=" N GLU B4051 " --> pdb=" O SER B4047 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N MET B4052 " --> pdb=" O SER B4048 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N PHE B4056 " --> pdb=" O MET B4052 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ASP B4058 " --> pdb=" O LEU B4054 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N MET B4059 " --> pdb=" O LYS B4055 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N PHE B4060 " --> pdb=" O PHE B4056 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LEU B4061 " --> pdb=" O PHE B4057 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ASP B4065 " --> pdb=" O LEU B4061 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N SER B4069 " --> pdb=" O ASP B4065 " (cutoff:3.500A) Processing helix chain 'B' and resid 4070 through 4074 removed outlier: 3.609A pdb=" N ASP B4074 " --> pdb=" O ALA B4071 " (cutoff:3.500A) Processing helix chain 'B' and resid 4124 through 4126 No H-bonds generated for 'chain 'B' and resid 4124 through 4126' Processing helix chain 'B' and resid 4127 through 4149 removed outlier: 3.513A pdb=" N ALA B4131 " --> pdb=" O PHE B4127 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N PHE B4136 " --> pdb=" O ARG B4132 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N ASN B4137 " --> pdb=" O ASP B4133 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ALA B4139 " --> pdb=" O GLY B4135 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N LEU B4145 " --> pdb=" O LEU B4141 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N GLU B4147 " --> pdb=" O THR B4143 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N VAL B4149 " --> pdb=" O LEU B4145 " (cutoff:3.500A) Processing helix chain 'B' and resid 4152 through 4162 removed outlier: 3.889A pdb=" N ASN B4157 " --> pdb=" O PRO B4153 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N PHE B4158 " --> pdb=" O ARG B4154 " (cutoff:3.500A) Processing helix chain 'B' and resid 4162 through 4169 removed outlier: 3.591A pdb=" N TYR B4168 " --> pdb=" O SER B4164 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N PHE B4169 " --> pdb=" O ILE B4165 " (cutoff:3.500A) Processing helix chain 'B' and resid 4193 through 4201 removed outlier: 3.877A pdb=" N GLN B4199 " --> pdb=" O THR B4195 " (cutoff:3.500A) Processing helix chain 'B' and resid 4202 through 4219 removed outlier: 3.544A pdb=" N SER B4208 " --> pdb=" O GLN B4204 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N ARG B4210 " --> pdb=" O LYS B4206 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N ASN B4218 " --> pdb=" O PHE B4214 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N GLU B4219 " --> pdb=" O ASP B4215 " (cutoff:3.500A) Processing helix chain 'B' and resid 4222 through 4245 removed outlier: 4.161A pdb=" N MET B4226 " --> pdb=" O GLU B4222 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N PHE B4229 " --> pdb=" O LYS B4225 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLU B4239 " --> pdb=" O ASP B4235 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N MET B4240 " --> pdb=" O THR B4236 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N GLN B4241 " --> pdb=" O ILE B4237 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N ILE B4242 " --> pdb=" O PHE B4238 " (cutoff:3.500A) Processing helix chain 'B' and resid 4318 through 4333 Processing helix chain 'B' and resid 4544 through 4556 Processing helix chain 'B' and resid 4556 through 4576 Processing helix chain 'B' and resid 4636 through 4661 removed outlier: 3.528A pdb=" N LEU B4641 " --> pdb=" O MET B4637 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N ARG B4642 " --> pdb=" O GLU B4638 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N LEU B4646 " --> pdb=" O ARG B4642 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ALA B4652 " --> pdb=" O HIS B4648 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N ILE B4656 " --> pdb=" O ALA B4652 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ILE B4657 " --> pdb=" O PHE B4653 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N CYS B4661 " --> pdb=" O ILE B4657 " (cutoff:3.500A) Processing helix chain 'B' and resid 4663 through 4681 removed outlier: 3.685A pdb=" N LYS B4678 " --> pdb=" O GLU B4674 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N LEU B4679 " --> pdb=" O LEU B4675 " (cutoff:3.500A) Processing helix chain 'B' and resid 4694 through 4699 removed outlier: 3.716A pdb=" N GLN B4698 " --> pdb=" O ASP B4694 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N TRP B4699 " --> pdb=" O VAL B4695 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 4694 through 4699' Processing helix chain 'B' and resid 4717 through 4726 removed outlier: 3.556A pdb=" N LYS B4721 " --> pdb=" O PHE B4717 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N VAL B4722 " --> pdb=" O VAL B4718 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N LEU B4723 " --> pdb=" O LYS B4719 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ASP B4724 " --> pdb=" O ARG B4720 " (cutoff:3.500A) Processing helix chain 'B' and resid 4731 through 4737 Processing helix chain 'B' and resid 4770 through 4782 removed outlier: 3.881A pdb=" N TRP B4776 " --> pdb=" O LYS B4772 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N PHE B4782 " --> pdb=" O PHE B4778 " (cutoff:3.500A) Processing helix chain 'B' and resid 4786 through 4799 removed outlier: 3.657A pdb=" N LEU B4790 " --> pdb=" O SER B4786 " (cutoff:3.500A) Processing helix chain 'B' and resid 4803 through 4811 Processing helix chain 'B' and resid 4812 through 4818 removed outlier: 3.990A pdb=" N VAL B4818 " --> pdb=" O ILE B4814 " (cutoff:3.500A) Processing helix chain 'B' and resid 4818 through 4831 removed outlier: 3.622A pdb=" N ARG B4822 " --> pdb=" O VAL B4818 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N ILE B4824 " --> pdb=" O THR B4820 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N VAL B4828 " --> pdb=" O ILE B4824 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ASN B4831 " --> pdb=" O SER B4827 " (cutoff:3.500A) Processing helix chain 'B' and resid 4831 through 4856 removed outlier: 3.533A pdb=" N MET B4837 " --> pdb=" O LYS B4833 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N VAL B4851 " --> pdb=" O TYR B4847 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N VAL B4852 " --> pdb=" O LEU B4848 " (cutoff:3.500A) Processing helix chain 'B' and resid 4857 through 4861 removed outlier: 3.698A pdb=" N PHE B4860 " --> pdb=" O PHE B4857 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N TYR B4861 " --> pdb=" O ARG B4858 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 4857 through 4861' Processing helix chain 'B' and resid 4876 through 4891 removed outlier: 4.172A pdb=" N VAL B4889 " --> pdb=" O MET B4885 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ARG B4890 " --> pdb=" O TYR B4886 " (cutoff:3.500A) Processing helix chain 'B' and resid 4894 through 4899 removed outlier: 3.994A pdb=" N GLU B4898 " --> pdb=" O GLY B4894 " (cutoff:3.500A) Processing helix chain 'B' and resid 4907 through 4923 removed outlier: 3.514A pdb=" N ARG B4911 " --> pdb=" O TYR B4907 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N VAL B4912 " --> pdb=" O GLU B4908 " (cutoff:3.500A) Processing helix chain 'B' and resid 4925 through 4953 removed outlier: 3.544A pdb=" N ILE B4930 " --> pdb=" O LEU B4926 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ILE B4934 " --> pdb=" O ILE B4930 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ILE B4935 " --> pdb=" O GLN B4931 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N VAL B4948 " --> pdb=" O GLN B4944 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N ARG B4949 " --> pdb=" O GLN B4945 " (cutoff:3.500A) Processing helix chain 'B' and resid 4972 through 4979 Processing helix chain 'B' and resid 4984 through 4996 removed outlier: 3.635A pdb=" N LEU B4990 " --> pdb=" O TYR B4986 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N LYS B4996 " --> pdb=" O TYR B4992 " (cutoff:3.500A) Processing helix chain 'B' and resid 4997 through 5001 removed outlier: 3.658A pdb=" N GLU B5000 " --> pdb=" O ASP B4997 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N HIS B5001 " --> pdb=" O GLU B4998 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 4997 through 5001' Processing helix chain 'B' and resid 5004 through 5014 removed outlier: 3.789A pdb=" N GLU B5014 " --> pdb=" O LYS B5010 " (cutoff:3.500A) Processing helix chain 'B' and resid 5025 through 5030 removed outlier: 3.542A pdb=" N TYR B5030 " --> pdb=" O PHE B5026 " (cutoff:3.500A) Processing helix chain 'C' and resid 6 through 21 Processing helix chain 'C' and resid 29 through 41 Processing helix chain 'C' and resid 45 through 56 Processing helix chain 'C' and resid 65 through 74 Processing helix chain 'C' and resid 76 through 91 removed outlier: 4.103A pdb=" N ARG C 91 " --> pdb=" O ARG C 87 " (cutoff:3.500A) Processing helix chain 'C' and resid 102 through 113 Processing helix chain 'C' and resid 118 through 129 Processing helix chain 'C' and resid 138 through 148 Processing helix chain 'D' and resid 56 through 66 removed outlier: 3.529A pdb=" N GLN D 65 " --> pdb=" O GLU D 61 " (cutoff:3.500A) Processing helix chain 'E' and resid 74 through 84 Processing helix chain 'E' and resid 249 through 253 removed outlier: 3.539A pdb=" N VAL E 252 " --> pdb=" O GLY E 249 " (cutoff:3.500A) Processing helix chain 'E' and resid 394 through 424 removed outlier: 3.575A pdb=" N SER E 398 " --> pdb=" O GLN E 394 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N TYR E 405 " --> pdb=" O ALA E 401 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N GLY E 409 " --> pdb=" O TYR E 405 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N LEU E 410 " --> pdb=" O SER E 406 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N PHE E 421 " --> pdb=" O GLY E 417 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N GLY E 423 " --> pdb=" O ASP E 419 " (cutoff:3.500A) Processing helix chain 'E' and resid 437 through 452 removed outlier: 3.536A pdb=" N ILE E 442 " --> pdb=" O LEU E 438 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N LEU E 443 " --> pdb=" O GLU E 439 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N GLY E 450 " --> pdb=" O GLN E 446 " (cutoff:3.500A) Processing helix chain 'E' and resid 460 through 481 removed outlier: 3.539A pdb=" N GLN E 465 " --> pdb=" O HIS E 461 " (cutoff:3.500A) removed outlier: 4.405A pdb=" N SER E 466 " --> pdb=" O GLU E 462 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N GLU E 481 " --> pdb=" O LEU E 477 " (cutoff:3.500A) Processing helix chain 'E' and resid 482 through 493 Processing helix chain 'E' and resid 510 through 531 removed outlier: 4.099A pdb=" N SER E 514 " --> pdb=" O GLU E 510 " (cutoff:3.500A) removed outlier: 4.394A pdb=" N LYS E 516 " --> pdb=" O ALA E 512 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N GLU E 517 " --> pdb=" O GLU E 513 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N LEU E 529 " --> pdb=" O ILE E 525 " (cutoff:3.500A) Processing helix chain 'E' and resid 533 through 539 removed outlier: 3.779A pdb=" N CYS E 537 " --> pdb=" O ASN E 533 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N LEU E 539 " --> pdb=" O ALA E 535 " (cutoff:3.500A) Processing helix chain 'E' and resid 540 through 542 No H-bonds generated for 'chain 'E' and resid 540 through 542' Processing helix chain 'E' and resid 544 through 550 removed outlier: 3.654A pdb=" N LYS E 550 " --> pdb=" O TRP E 546 " (cutoff:3.500A) Processing helix chain 'E' and resid 556 through 571 removed outlier: 3.642A pdb=" N LEU E 561 " --> pdb=" O SER E 557 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N GLU E 562 " --> pdb=" O SER E 558 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE E 569 " --> pdb=" O TYR E 565 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N GLU E 570 " --> pdb=" O CYS E 566 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N SER E 571 " --> pdb=" O VAL E 567 " (cutoff:3.500A) Processing helix chain 'E' and resid 572 through 578 removed outlier: 3.663A pdb=" N ILE E 578 " --> pdb=" O LEU E 575 " (cutoff:3.500A) Processing helix chain 'E' and resid 579 through 593 removed outlier: 3.772A pdb=" N ILE E 583 " --> pdb=" O GLN E 579 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU E 590 " --> pdb=" O ILE E 586 " (cutoff:3.500A) Processing helix chain 'E' and resid 596 through 607 removed outlier: 4.011A pdb=" N LEU E 600 " --> pdb=" O ASN E 596 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N ASP E 601 " --> pdb=" O HIS E 597 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VAL E 602 " --> pdb=" O LYS E 598 " (cutoff:3.500A) Processing helix chain 'E' and resid 614 through 626 removed outlier: 3.622A pdb=" N GLN E 618 " --> pdb=" O VAL E 614 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N LEU E 620 " --> pdb=" O SER E 616 " (cutoff:3.500A) Processing helix chain 'E' and resid 812 through 815 Processing helix chain 'E' and resid 864 through 890 removed outlier: 3.612A pdb=" N GLU E 868 " --> pdb=" O PRO E 864 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N GLU E 872 " --> pdb=" O GLU E 868 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LYS E 873 " --> pdb=" O ARG E 869 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ARG E 886 " --> pdb=" O TRP E 882 " (cutoff:3.500A) Processing helix chain 'E' and resid 909 through 913 removed outlier: 3.707A pdb=" N LEU E 913 " --> pdb=" O PHE E 910 " (cutoff:3.500A) Processing helix chain 'E' and resid 914 through 936 Processing helix chain 'E' and resid 944 through 949 removed outlier: 3.794A pdb=" N ASP E 948 " --> pdb=" O GLU E 944 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N ASN E 949 " --> pdb=" O LYS E 945 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 944 through 949' Processing helix chain 'E' and resid 956 through 960 Processing helix chain 'E' and resid 978 through 1003 removed outlier: 3.902A pdb=" N THR E 983 " --> pdb=" O PRO E 979 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N LEU E 984 " --> pdb=" O ALA E 980 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ARG E1000 " --> pdb=" O TRP E 996 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ALA E1002 " --> pdb=" O ARG E 998 " (cutoff:3.500A) Processing helix chain 'E' and resid 1018 through 1022 removed outlier: 4.398A pdb=" N VAL E1022 " --> pdb=" O PRO E1019 " (cutoff:3.500A) Processing helix chain 'E' and resid 1028 through 1049 removed outlier: 3.866A pdb=" N ALA E1042 " --> pdb=" O SER E1038 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N TYR E1049 " --> pdb=" O THR E1045 " (cutoff:3.500A) Processing helix chain 'E' and resid 1079 through 1082 Processing helix chain 'E' and resid 1213 through 1218 removed outlier: 3.513A pdb=" N GLY E1218 " --> pdb=" O PHE E1214 " (cutoff:3.500A) Processing helix chain 'E' and resid 1444 through 1448 removed outlier: 3.742A pdb=" N CYS E1447 " --> pdb=" O GLU E1444 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N VAL E1448 " --> pdb=" O PRO E1445 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 1444 through 1448' Processing helix chain 'E' and resid 1465 through 1469 Processing helix chain 'E' and resid 1576 through 1578 No H-bonds generated for 'chain 'E' and resid 1576 through 1578' Processing helix chain 'E' and resid 1651 through 1655 removed outlier: 3.684A pdb=" N SER E1654 " --> pdb=" O LEU E1651 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N GLU E1655 " --> pdb=" O GLU E1652 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 1651 through 1655' Processing helix chain 'E' and resid 1656 through 1673 removed outlier: 3.609A pdb=" N PHE E1662 " --> pdb=" O ASP E1658 " (cutoff:3.500A) Processing helix chain 'E' and resid 1681 through 1689 removed outlier: 3.684A pdb=" N CYS E1686 " --> pdb=" O ALA E1682 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N SER E1687 " --> pdb=" O HIS E1683 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N HIS E1688 " --> pdb=" O ALA E1684 " (cutoff:3.500A) Processing helix chain 'E' and resid 1690 through 1700 removed outlier: 3.554A pdb=" N GLU E1699 " --> pdb=" O LEU E1695 " (cutoff:3.500A) Processing helix chain 'E' and resid 1704 through 1720 removed outlier: 3.628A pdb=" N TYR E1711 " --> pdb=" O LEU E1707 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N ILE E1716 " --> pdb=" O TYR E1712 " (cutoff:3.500A) Processing helix chain 'E' and resid 1720 through 1730 removed outlier: 3.958A pdb=" N SER E1726 " --> pdb=" O SER E1722 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N MET E1730 " --> pdb=" O SER E1726 " (cutoff:3.500A) Processing helix chain 'E' and resid 1739 through 1744 removed outlier: 3.981A pdb=" N ALA E1744 " --> pdb=" O PRO E1740 " (cutoff:3.500A) Processing helix chain 'E' and resid 1804 through 1825 removed outlier: 3.844A pdb=" N ASP E1810 " --> pdb=" O GLU E1806 " (cutoff:3.500A) Processing helix chain 'E' and resid 1830 through 1834 removed outlier: 4.029A pdb=" N SER E1834 " --> pdb=" O VAL E1831 " (cutoff:3.500A) Processing helix chain 'E' and resid 1835 through 1852 removed outlier: 3.670A pdb=" N PHE E1839 " --> pdb=" O VAL E1835 " (cutoff:3.500A) Proline residue: E1841 - end of helix removed outlier: 3.658A pdb=" N LEU E1845 " --> pdb=" O PRO E1841 " (cutoff:3.500A) Processing helix chain 'E' and resid 1856 through 1868 removed outlier: 3.741A pdb=" N LYS E1861 " --> pdb=" O ASP E1857 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N GLN E1862 " --> pdb=" O GLU E1858 " (cutoff:3.500A) Processing helix chain 'E' and resid 1933 through 1984 removed outlier: 4.065A pdb=" N GLN E1939 " --> pdb=" O SER E1935 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N ASN E1942 " --> pdb=" O LEU E1938 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N TYR E1946 " --> pdb=" O ASN E1942 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N PHE E1947 " --> pdb=" O LEU E1943 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N ARG E1965 " --> pdb=" O ALA E1961 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N ASP E1968 " --> pdb=" O GLU E1964 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N LYS E1969 " --> pdb=" O ARG E1965 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ALA E1972 " --> pdb=" O ASP E1968 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N ASN E1973 " --> pdb=" O LYS E1969 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N LEU E1981 " --> pdb=" O ARG E1977 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N MET E1982 " --> pdb=" O TYR E1978 " (cutoff:3.500A) Processing helix chain 'E' and resid 1988 through 1996 removed outlier: 3.526A pdb=" N ARG E1994 " --> pdb=" O ALA E1990 " (cutoff:3.500A) Processing helix chain 'E' and resid 1997 through 2001 removed outlier: 3.528A pdb=" N ARG E2000 " --> pdb=" O ARG E1997 " (cutoff:3.500A) Processing helix chain 'E' and resid 2002 through 2011 Processing helix chain 'E' and resid 2025 through 2044 removed outlier: 3.536A pdb=" N ARG E2029 " --> pdb=" O PRO E2025 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N GLN E2030 " --> pdb=" O ASP E2026 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N ASP E2031 " --> pdb=" O GLU E2027 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N LEU E2032 " --> pdb=" O ILE E2028 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N PHE E2035 " --> pdb=" O ASP E2031 " (cutoff:3.500A) Processing helix chain 'E' and resid 2094 through 2110 removed outlier: 3.685A pdb=" N SER E2100 " --> pdb=" O GLN E2096 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N ASP E2110 " --> pdb=" O TRP E2106 " (cutoff:3.500A) Processing helix chain 'E' and resid 2114 through 2130 removed outlier: 3.507A pdb=" N ALA E2120 " --> pdb=" O GLU E2116 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LEU E2124 " --> pdb=" O ALA E2120 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N ARG E2127 " --> pdb=" O SER E2123 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N GLN E2128 " --> pdb=" O LEU E2124 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N TYR E2129 " --> pdb=" O LEU E2125 " (cutoff:3.500A) Processing helix chain 'E' and resid 2130 through 2139 removed outlier: 3.505A pdb=" N LEU E2135 " --> pdb=" O GLY E2131 " (cutoff:3.500A) Processing helix chain 'E' and resid 2146 through 2148 No H-bonds generated for 'chain 'E' and resid 2146 through 2148' Processing helix chain 'E' and resid 2149 through 2165 removed outlier: 3.541A pdb=" N CYS E2159 " --> pdb=" O SER E2155 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N GLN E2162 " --> pdb=" O GLU E2158 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N ILE E2163 " --> pdb=" O CYS E2159 " (cutoff:3.500A) Processing helix chain 'E' and resid 2172 through 2187 removed outlier: 3.694A pdb=" N ASN E2177 " --> pdb=" O PRO E2173 " (cutoff:3.500A) Processing helix chain 'E' and resid 2190 through 2195 Processing helix chain 'E' and resid 2195 through 2203 removed outlier: 4.015A pdb=" N MET E2199 " --> pdb=" O HIS E2195 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ARG E2200 " --> pdb=" O PRO E2196 " (cutoff:3.500A) Processing helix chain 'E' and resid 2203 through 2217 removed outlier: 3.520A pdb=" N THR E2207 " --> pdb=" O GLY E2203 " (cutoff:3.500A) Processing helix chain 'E' and resid 2226 through 2242 removed outlier: 3.826A pdb=" N VAL E2230 " --> pdb=" O PHE E2226 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N THR E2231 " --> pdb=" O PRO E2227 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N SER E2232 " --> pdb=" O LYS E2228 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N CYS E2241 " --> pdb=" O LEU E2237 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ARG E2242 " --> pdb=" O CYS E2238 " (cutoff:3.500A) Processing helix chain 'E' and resid 2244 through 2253 removed outlier: 3.750A pdb=" N GLN E2248 " --> pdb=" O SER E2244 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N MET E2251 " --> pdb=" O ASN E2247 " (cutoff:3.500A) Processing helix chain 'E' and resid 2254 through 2261 removed outlier: 3.513A pdb=" N GLU E2260 " --> pdb=" O SER E2256 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N ASN E2261 " --> pdb=" O TYR E2257 " (cutoff:3.500A) Processing helix chain 'E' and resid 2272 through 2280 removed outlier: 3.784A pdb=" N VAL E2276 " --> pdb=" O THR E2272 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ALA E2277 " --> pdb=" O PRO E2273 " (cutoff:3.500A) Processing helix chain 'E' and resid 2284 through 2290 removed outlier: 3.523A pdb=" N ALA E2288 " --> pdb=" O ASN E2284 " (cutoff:3.500A) Processing helix chain 'E' and resid 2292 through 2309 removed outlier: 3.896A pdb=" N LEU E2296 " --> pdb=" O GLN E2292 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N GLY E2307 " --> pdb=" O LEU E2303 " (cutoff:3.500A) Processing helix chain 'E' and resid 2325 through 2339 removed outlier: 3.682A pdb=" N ARG E2331 " --> pdb=" O CYS E2327 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N TYR E2332 " --> pdb=" O GLY E2328 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N PHE E2335 " --> pdb=" O ARG E2331 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N PHE E2338 " --> pdb=" O ASP E2334 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ALA E2339 " --> pdb=" O PHE E2335 " (cutoff:3.500A) Processing helix chain 'E' and resid 2347 through 2360 removed outlier: 3.555A pdb=" N ASN E2352 " --> pdb=" O GLU E2348 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N VAL E2353 " --> pdb=" O GLU E2349 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N ARG E2360 " --> pdb=" O ARG E2356 " (cutoff:3.500A) Processing helix chain 'E' and resid 2376 through 2383 removed outlier: 3.548A pdb=" N ILE E2381 " --> pdb=" O LEU E2377 " (cutoff:3.500A) Processing helix chain 'E' and resid 2385 through 2386 No H-bonds generated for 'chain 'E' and resid 2385 through 2386' Processing helix chain 'E' and resid 2419 through 2438 removed outlier: 3.596A pdb=" N MET E2424 " --> pdb=" O GLY E2420 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N TYR E2427 " --> pdb=" O ILE E2423 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ALA E2438 " --> pdb=" O LEU E2434 " (cutoff:3.500A) Processing helix chain 'E' and resid 2449 through 2462 removed outlier: 3.579A pdb=" N ILE E2454 " --> pdb=" O GLU E2450 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N VAL E2462 " --> pdb=" O LEU E2458 " (cutoff:3.500A) Processing helix chain 'E' and resid 2463 through 2472 removed outlier: 3.791A pdb=" N LEU E2467 " --> pdb=" O PRO E2463 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N VAL E2468 " --> pdb=" O LEU E2464 " (cutoff:3.500A) Processing helix chain 'E' and resid 2497 through 2509 removed outlier: 3.565A pdb=" N SER E2502 " --> pdb=" O ASP E2498 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N MET E2503 " --> pdb=" O HIS E2499 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N LEU E2505 " --> pdb=" O ALA E2501 " (cutoff:3.500A) Processing helix chain 'E' and resid 2517 through 2526 removed outlier: 3.964A pdb=" N HIS E2521 " --> pdb=" O ALA E2517 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ASP E2524 " --> pdb=" O LEU E2520 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N VAL E2525 " --> pdb=" O HIS E2521 " (cutoff:3.500A) Processing helix chain 'E' and resid 2528 through 2533 removed outlier: 3.772A pdb=" N ARG E2532 " --> pdb=" O LEU E2528 " (cutoff:3.500A) Processing helix chain 'E' and resid 2548 through 2558 removed outlier: 3.995A pdb=" N ALA E2558 " --> pdb=" O TYR E2554 " (cutoff:3.500A) Processing helix chain 'E' and resid 2558 through 2565 removed outlier: 3.588A pdb=" N ILE E2563 " --> pdb=" O VAL E2559 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N LYS E2565 " --> pdb=" O PRO E2561 " (cutoff:3.500A) Processing helix chain 'E' and resid 2580 through 2590 removed outlier: 3.625A pdb=" N HIS E2585 " --> pdb=" O ASP E2581 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N THR E2586 " --> pdb=" O SER E2582 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N LEU E2590 " --> pdb=" O THR E2586 " (cutoff:3.500A) Processing helix chain 'E' and resid 2600 through 2612 removed outlier: 3.799A pdb=" N ILE E2604 " --> pdb=" O GLN E2600 " (cutoff:3.500A) Processing helix chain 'E' and resid 2623 through 2630 Processing helix chain 'E' and resid 2645 through 2650 Processing helix chain 'E' and resid 2665 through 2677 removed outlier: 4.220A pdb=" N UNK E2674 " --> pdb=" O UNK E2670 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N UNK E2675 " --> pdb=" O UNK E2671 " (cutoff:3.500A) Processing helix chain 'E' and resid 2689 through 2702 Processing helix chain 'E' and resid 2748 through 2750 No H-bonds generated for 'chain 'E' and resid 2748 through 2750' Processing helix chain 'E' and resid 2751 through 2772 Processing helix chain 'E' and resid 2793 through 2797 Processing helix chain 'E' and resid 2798 through 2819 removed outlier: 3.677A pdb=" N ILE E2804 " --> pdb=" O LYS E2800 " (cutoff:3.500A) removed outlier: 4.296A pdb=" N TYR E2805 " --> pdb=" O ASP E2801 " (cutoff:3.500A) Proline residue: E2808 - end of helix Processing helix chain 'E' and resid 2868 through 2897 removed outlier: 3.504A pdb=" N GLU E2876 " --> pdb=" O GLN E2872 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLN E2877 " --> pdb=" O ALA E2873 " (cutoff:3.500A) Processing helix chain 'E' and resid 2916 through 2933 removed outlier: 3.912A pdb=" N LYS E2922 " --> pdb=" O ARG E2918 " (cutoff:3.500A) Processing helix chain 'E' and resid 2957 through 2978 Processing helix chain 'E' and resid 3000 through 3004 Processing helix chain 'E' and resid 3010 through 3018 Processing helix chain 'E' and resid 3033 through 3046 Processing helix chain 'E' and resid 3053 through 3062 Processing helix chain 'E' and resid 3147 through 3166 Processing helix chain 'E' and resid 3174 through 3193 Processing helix chain 'E' and resid 3203 through 3217 Processing helix chain 'E' and resid 3226 through 3237 Processing helix chain 'E' and resid 3279 through 3288 Processing helix chain 'E' and resid 3293 through 3307 removed outlier: 3.579A pdb=" N UNK E3304 " --> pdb=" O UNK E3300 " (cutoff:3.500A) Processing helix chain 'E' and resid 3321 through 3335 removed outlier: 3.509A pdb=" N UNK E3327 " --> pdb=" O UNK E3323 " (cutoff:3.500A) Processing helix chain 'E' and resid 3347 through 3357 removed outlier: 3.596A pdb=" N UNK E3354 " --> pdb=" O UNK E3350 " (cutoff:3.500A) Processing helix chain 'E' and resid 3366 through 3385 removed outlier: 3.538A pdb=" N UNK E3373 " --> pdb=" O UNK E3369 " (cutoff:3.500A) Processing helix chain 'E' and resid 3413 through 3420 Processing helix chain 'E' and resid 3420 through 3427 Processing helix chain 'E' and resid 3429 through 3447 removed outlier: 3.702A pdb=" N GLU E3433 " --> pdb=" O ASN E3429 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N ARG E3437 " --> pdb=" O GLU E3433 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLU E3441 " --> pdb=" O ARG E3437 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ILE E3442 " --> pdb=" O MET E3438 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ILE E3444 " --> pdb=" O GLY E3440 " (cutoff:3.500A) Processing helix chain 'E' and resid 3510 through 3522 removed outlier: 3.510A pdb=" N UNK E3516 " --> pdb=" O UNK E3512 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N UNK E3522 " --> pdb=" O UNK E3518 " (cutoff:3.500A) Processing helix chain 'E' and resid 3535 through 3542 removed outlier: 3.670A pdb=" N UNK E3540 " --> pdb=" O UNK E3536 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N UNK E3542 " --> pdb=" O UNK E3538 " (cutoff:3.500A) Processing helix chain 'E' and resid 3549 through 3555 Processing helix chain 'E' and resid 3565 through 3574 removed outlier: 3.549A pdb=" N UNK E3572 " --> pdb=" O UNK E3568 " (cutoff:3.500A) Processing helix chain 'E' and resid 3589 through 3606 Processing helix chain 'E' and resid 3627 through 3632 removed outlier: 3.587A pdb=" N ALA E3630 " --> pdb=" O ALA E3627 " (cutoff:3.500A) Processing helix chain 'E' and resid 3641 through 3655 removed outlier: 3.571A pdb=" N MET E3648 " --> pdb=" O ARG E3644 " (cutoff:3.500A) removed outlier: 4.130A pdb=" N ALA E3655 " --> pdb=" O GLU E3651 " (cutoff:3.500A) Processing helix chain 'E' and resid 3664 through 3674 removed outlier: 3.776A pdb=" N MET E3669 " --> pdb=" O PHE E3665 " (cutoff:3.500A) removed outlier: 4.676A pdb=" N ILE E3670 " --> pdb=" O GLU E3666 " (cutoff:3.500A) Processing helix chain 'E' and resid 3692 through 3707 removed outlier: 3.538A pdb=" N LEU E3697 " --> pdb=" O PRO E3693 " (cutoff:3.500A) Processing helix chain 'E' and resid 3715 through 3731 removed outlier: 3.573A pdb=" N ALA E3720 " --> pdb=" O TYR E3716 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N TYR E3721 " --> pdb=" O LEU E3717 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ASP E3723 " --> pdb=" O MET E3719 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N CYS E3729 " --> pdb=" O MET E3725 " (cutoff:3.500A) Processing helix chain 'E' and resid 3748 through 3764 removed outlier: 3.570A pdb=" N LEU E3758 " --> pdb=" O GLU E3754 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N LEU E3759 " --> pdb=" O LYS E3755 " (cutoff:3.500A) Processing helix chain 'E' and resid 3765 through 3768 Processing helix chain 'E' and resid 3769 through 3782 removed outlier: 3.822A pdb=" N LEU E3775 " --> pdb=" O ALA E3771 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N SER E3779 " --> pdb=" O LEU E3775 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N CYS E3781 " --> pdb=" O MET E3777 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N LYS E3782 " --> pdb=" O ILE E3778 " (cutoff:3.500A) Processing helix chain 'E' and resid 3786 through 3799 removed outlier: 3.537A pdb=" N THR E3792 " --> pdb=" O MET E3788 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N LEU E3795 " --> pdb=" O SER E3791 " (cutoff:3.500A) Processing helix chain 'E' and resid 3804 through 3819 removed outlier: 3.504A pdb=" N ASP E3813 " --> pdb=" O GLN E3809 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N TYR E3814 " --> pdb=" O LYS E3810 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N LEU E3815 " --> pdb=" O MET E3811 " (cutoff:3.500A) Processing helix chain 'E' and resid 3821 through 3833 Processing helix chain 'E' and resid 3838 through 3850 removed outlier: 3.617A pdb=" N ARG E3844 " --> pdb=" O ASN E3840 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ASN E3846 " --> pdb=" O PHE E3842 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N LYS E3847 " --> pdb=" O GLU E3843 " (cutoff:3.500A) Processing helix chain 'E' and resid 3872 through 3886 removed outlier: 3.629A pdb=" N LEU E3883 " --> pdb=" O LEU E3879 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N LEU E3886 " --> pdb=" O PHE E3882 " (cutoff:3.500A) Processing helix chain 'E' and resid 3893 through 3900 removed outlier: 3.802A pdb=" N TYR E3897 " --> pdb=" O ASP E3893 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N LEU E3898 " --> pdb=" O PHE E3894 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ARG E3899 " --> pdb=" O GLN E3895 " (cutoff:3.500A) Processing helix chain 'E' and resid 3909 through 3934 removed outlier: 3.955A pdb=" N TRP E3930 " --> pdb=" O SER E3926 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N TYR E3931 " --> pdb=" O ASP E3927 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N TYR E3932 " --> pdb=" O PHE E3928 " (cutoff:3.500A) removed outlier: 4.620A pdb=" N GLY E3934 " --> pdb=" O TRP E3930 " (cutoff:3.500A) Processing helix chain 'E' and resid 3939 through 3964 removed outlier: 3.608A pdb=" N SER E3947 " --> pdb=" O LYS E3943 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N VAL E3952 " --> pdb=" O LYS E3948 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N GLN E3955 " --> pdb=" O SER E3951 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N ILE E3964 " --> pdb=" O LEU E3960 " (cutoff:3.500A) Processing helix chain 'E' and resid 3968 through 3977 removed outlier: 3.589A pdb=" N GLN E3973 " --> pdb=" O THR E3969 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N SER E3974 " --> pdb=" O GLY E3970 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N HIS E3977 " --> pdb=" O GLN E3973 " (cutoff:3.500A) Processing helix chain 'E' and resid 3979 through 3999 removed outlier: 3.539A pdb=" N ALA E3983 " --> pdb=" O ARG E3979 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLY E3986 " --> pdb=" O ASP E3982 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N HIS E3993 " --> pdb=" O HIS E3989 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N MET E3995 " --> pdb=" O PHE E3991 " (cutoff:3.500A) removed outlier: 4.541A pdb=" N MET E3996 " --> pdb=" O ALA E3992 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALA E3999 " --> pdb=" O MET E3995 " (cutoff:3.500A) Processing helix chain 'E' and resid 4004 through 4026 removed outlier: 3.785A pdb=" N LEU E4008 " --> pdb=" O GLN E4004 " (cutoff:3.500A) Processing helix chain 'E' and resid 4033 through 4046 removed outlier: 3.522A pdb=" N MET E4039 " --> pdb=" O ILE E4035 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ASP E4041 " --> pdb=" O ARG E4037 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N MET E4042 " --> pdb=" O GLN E4038 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLU E4045 " --> pdb=" O ASP E4041 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N SER E4046 " --> pdb=" O MET E4042 " (cutoff:3.500A) Processing helix chain 'E' and resid 4046 through 4069 removed outlier: 3.552A pdb=" N GLU E4051 " --> pdb=" O SER E4047 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N MET E4052 " --> pdb=" O SER E4048 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N PHE E4056 " --> pdb=" O MET E4052 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ASP E4058 " --> pdb=" O LEU E4054 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N MET E4059 " --> pdb=" O LYS E4055 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N PHE E4060 " --> pdb=" O PHE E4056 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LEU E4061 " --> pdb=" O PHE E4057 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ASP E4065 " --> pdb=" O LEU E4061 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N SER E4069 " --> pdb=" O ASP E4065 " (cutoff:3.500A) Processing helix chain 'E' and resid 4070 through 4074 removed outlier: 3.609A pdb=" N ASP E4074 " --> pdb=" O ALA E4071 " (cutoff:3.500A) Processing helix chain 'E' and resid 4124 through 4126 No H-bonds generated for 'chain 'E' and resid 4124 through 4126' Processing helix chain 'E' and resid 4127 through 4149 removed outlier: 3.513A pdb=" N ALA E4131 " --> pdb=" O PHE E4127 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N PHE E4136 " --> pdb=" O ARG E4132 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N ASN E4137 " --> pdb=" O ASP E4133 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ALA E4139 " --> pdb=" O GLY E4135 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N LEU E4145 " --> pdb=" O LEU E4141 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N GLU E4147 " --> pdb=" O THR E4143 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N VAL E4149 " --> pdb=" O LEU E4145 " (cutoff:3.500A) Processing helix chain 'E' and resid 4152 through 4162 removed outlier: 3.889A pdb=" N ASN E4157 " --> pdb=" O PRO E4153 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N PHE E4158 " --> pdb=" O ARG E4154 " (cutoff:3.500A) Processing helix chain 'E' and resid 4162 through 4169 removed outlier: 3.591A pdb=" N TYR E4168 " --> pdb=" O SER E4164 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N PHE E4169 " --> pdb=" O ILE E4165 " (cutoff:3.500A) Processing helix chain 'E' and resid 4193 through 4201 removed outlier: 3.877A pdb=" N GLN E4199 " --> pdb=" O THR E4195 " (cutoff:3.500A) Processing helix chain 'E' and resid 4202 through 4219 removed outlier: 3.544A pdb=" N SER E4208 " --> pdb=" O GLN E4204 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N ARG E4210 " --> pdb=" O LYS E4206 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N ASN E4218 " --> pdb=" O PHE E4214 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N GLU E4219 " --> pdb=" O ASP E4215 " (cutoff:3.500A) Processing helix chain 'E' and resid 4222 through 4245 removed outlier: 4.161A pdb=" N MET E4226 " --> pdb=" O GLU E4222 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N PHE E4229 " --> pdb=" O LYS E4225 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLU E4239 " --> pdb=" O ASP E4235 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N MET E4240 " --> pdb=" O THR E4236 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N GLN E4241 " --> pdb=" O ILE E4237 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N ILE E4242 " --> pdb=" O PHE E4238 " (cutoff:3.500A) Processing helix chain 'E' and resid 4318 through 4333 Processing helix chain 'E' and resid 4544 through 4556 Processing helix chain 'E' and resid 4556 through 4576 Processing helix chain 'E' and resid 4636 through 4661 removed outlier: 3.528A pdb=" N LEU E4641 " --> pdb=" O MET E4637 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N ARG E4642 " --> pdb=" O GLU E4638 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N LEU E4646 " --> pdb=" O ARG E4642 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ALA E4652 " --> pdb=" O HIS E4648 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N ILE E4656 " --> pdb=" O ALA E4652 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ILE E4657 " --> pdb=" O PHE E4653 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N CYS E4661 " --> pdb=" O ILE E4657 " (cutoff:3.500A) Processing helix chain 'E' and resid 4663 through 4681 removed outlier: 3.685A pdb=" N LYS E4678 " --> pdb=" O GLU E4674 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N LEU E4679 " --> pdb=" O LEU E4675 " (cutoff:3.500A) Processing helix chain 'E' and resid 4694 through 4699 removed outlier: 3.716A pdb=" N GLN E4698 " --> pdb=" O ASP E4694 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N TRP E4699 " --> pdb=" O VAL E4695 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 4694 through 4699' Processing helix chain 'E' and resid 4717 through 4726 removed outlier: 3.556A pdb=" N LYS E4721 " --> pdb=" O PHE E4717 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N VAL E4722 " --> pdb=" O VAL E4718 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N LEU E4723 " --> pdb=" O LYS E4719 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ASP E4724 " --> pdb=" O ARG E4720 " (cutoff:3.500A) Processing helix chain 'E' and resid 4731 through 4737 Processing helix chain 'E' and resid 4770 through 4782 removed outlier: 3.881A pdb=" N TRP E4776 " --> pdb=" O LYS E4772 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N PHE E4782 " --> pdb=" O PHE E4778 " (cutoff:3.500A) Processing helix chain 'E' and resid 4786 through 4799 removed outlier: 3.657A pdb=" N LEU E4790 " --> pdb=" O SER E4786 " (cutoff:3.500A) Processing helix chain 'E' and resid 4803 through 4811 Processing helix chain 'E' and resid 4812 through 4818 removed outlier: 3.990A pdb=" N VAL E4818 " --> pdb=" O ILE E4814 " (cutoff:3.500A) Processing helix chain 'E' and resid 4818 through 4831 removed outlier: 3.622A pdb=" N ARG E4822 " --> pdb=" O VAL E4818 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N ILE E4824 " --> pdb=" O THR E4820 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N VAL E4828 " --> pdb=" O ILE E4824 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ASN E4831 " --> pdb=" O SER E4827 " (cutoff:3.500A) Processing helix chain 'E' and resid 4831 through 4856 removed outlier: 3.533A pdb=" N MET E4837 " --> pdb=" O LYS E4833 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N VAL E4851 " --> pdb=" O TYR E4847 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N VAL E4852 " --> pdb=" O LEU E4848 " (cutoff:3.500A) Processing helix chain 'E' and resid 4857 through 4861 removed outlier: 3.698A pdb=" N PHE E4860 " --> pdb=" O PHE E4857 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N TYR E4861 " --> pdb=" O ARG E4858 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 4857 through 4861' Processing helix chain 'E' and resid 4876 through 4891 removed outlier: 4.172A pdb=" N VAL E4889 " --> pdb=" O MET E4885 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ARG E4890 " --> pdb=" O TYR E4886 " (cutoff:3.500A) Processing helix chain 'E' and resid 4894 through 4899 removed outlier: 3.994A pdb=" N GLU E4898 " --> pdb=" O GLY E4894 " (cutoff:3.500A) Processing helix chain 'E' and resid 4907 through 4923 removed outlier: 3.514A pdb=" N ARG E4911 " --> pdb=" O TYR E4907 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N VAL E4912 " --> pdb=" O GLU E4908 " (cutoff:3.500A) Processing helix chain 'E' and resid 4925 through 4953 removed outlier: 3.544A pdb=" N ILE E4930 " --> pdb=" O LEU E4926 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ILE E4934 " --> pdb=" O ILE E4930 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ILE E4935 " --> pdb=" O GLN E4931 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N VAL E4948 " --> pdb=" O GLN E4944 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N ARG E4949 " --> pdb=" O GLN E4945 " (cutoff:3.500A) Processing helix chain 'E' and resid 4972 through 4979 Processing helix chain 'E' and resid 4984 through 4996 removed outlier: 3.635A pdb=" N LEU E4990 " --> pdb=" O TYR E4986 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N LYS E4996 " --> pdb=" O TYR E4992 " (cutoff:3.500A) Processing helix chain 'E' and resid 4997 through 5001 removed outlier: 3.658A pdb=" N GLU E5000 " --> pdb=" O ASP E4997 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N HIS E5001 " --> pdb=" O GLU E4998 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 4997 through 5001' Processing helix chain 'E' and resid 5004 through 5014 removed outlier: 3.789A pdb=" N GLU E5014 " --> pdb=" O LYS E5010 " (cutoff:3.500A) Processing helix chain 'E' and resid 5025 through 5030 removed outlier: 3.542A pdb=" N TYR E5030 " --> pdb=" O PHE E5026 " (cutoff:3.500A) Processing helix chain 'F' and resid 6 through 21 Processing helix chain 'F' and resid 29 through 41 Processing helix chain 'F' and resid 45 through 56 Processing helix chain 'F' and resid 65 through 74 Processing helix chain 'F' and resid 76 through 91 removed outlier: 4.103A pdb=" N ARG F 91 " --> pdb=" O ARG F 87 " (cutoff:3.500A) Processing helix chain 'F' and resid 102 through 113 Processing helix chain 'F' and resid 118 through 129 Processing helix chain 'F' and resid 138 through 148 Processing helix chain 'G' and resid 56 through 66 removed outlier: 3.529A pdb=" N GLN G 65 " --> pdb=" O GLU G 61 " (cutoff:3.500A) Processing helix chain 'H' and resid 74 through 84 Processing helix chain 'H' and resid 249 through 253 removed outlier: 3.539A pdb=" N VAL H 252 " --> pdb=" O GLY H 249 " (cutoff:3.500A) Processing helix chain 'H' and resid 394 through 424 removed outlier: 3.575A pdb=" N SER H 398 " --> pdb=" O GLN H 394 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N TYR H 405 " --> pdb=" O ALA H 401 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N GLY H 409 " --> pdb=" O TYR H 405 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N LEU H 410 " --> pdb=" O SER H 406 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N PHE H 421 " --> pdb=" O GLY H 417 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N GLY H 423 " --> pdb=" O ASP H 419 " (cutoff:3.500A) Processing helix chain 'H' and resid 437 through 452 removed outlier: 3.536A pdb=" N ILE H 442 " --> pdb=" O LEU H 438 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N LEU H 443 " --> pdb=" O GLU H 439 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N GLY H 450 " --> pdb=" O GLN H 446 " (cutoff:3.500A) Processing helix chain 'H' and resid 460 through 481 removed outlier: 3.539A pdb=" N GLN H 465 " --> pdb=" O HIS H 461 " (cutoff:3.500A) removed outlier: 4.405A pdb=" N SER H 466 " --> pdb=" O GLU H 462 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N GLU H 481 " --> pdb=" O LEU H 477 " (cutoff:3.500A) Processing helix chain 'H' and resid 482 through 493 Processing helix chain 'H' and resid 510 through 531 removed outlier: 4.099A pdb=" N SER H 514 " --> pdb=" O GLU H 510 " (cutoff:3.500A) removed outlier: 4.394A pdb=" N LYS H 516 " --> pdb=" O ALA H 512 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N GLU H 517 " --> pdb=" O GLU H 513 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N LEU H 529 " --> pdb=" O ILE H 525 " (cutoff:3.500A) Processing helix chain 'H' and resid 533 through 539 removed outlier: 3.779A pdb=" N CYS H 537 " --> pdb=" O ASN H 533 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N LEU H 539 " --> pdb=" O ALA H 535 " (cutoff:3.500A) Processing helix chain 'H' and resid 540 through 542 No H-bonds generated for 'chain 'H' and resid 540 through 542' Processing helix chain 'H' and resid 544 through 550 removed outlier: 3.654A pdb=" N LYS H 550 " --> pdb=" O TRP H 546 " (cutoff:3.500A) Processing helix chain 'H' and resid 556 through 571 removed outlier: 3.642A pdb=" N LEU H 561 " --> pdb=" O SER H 557 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N GLU H 562 " --> pdb=" O SER H 558 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE H 569 " --> pdb=" O TYR H 565 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N GLU H 570 " --> pdb=" O CYS H 566 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N SER H 571 " --> pdb=" O VAL H 567 " (cutoff:3.500A) Processing helix chain 'H' and resid 572 through 578 removed outlier: 3.663A pdb=" N ILE H 578 " --> pdb=" O LEU H 575 " (cutoff:3.500A) Processing helix chain 'H' and resid 579 through 593 removed outlier: 3.772A pdb=" N ILE H 583 " --> pdb=" O GLN H 579 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU H 590 " --> pdb=" O ILE H 586 " (cutoff:3.500A) Processing helix chain 'H' and resid 596 through 607 removed outlier: 4.011A pdb=" N LEU H 600 " --> pdb=" O ASN H 596 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N ASP H 601 " --> pdb=" O HIS H 597 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VAL H 602 " --> pdb=" O LYS H 598 " (cutoff:3.500A) Processing helix chain 'H' and resid 614 through 626 removed outlier: 3.622A pdb=" N GLN H 618 " --> pdb=" O VAL H 614 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N LEU H 620 " --> pdb=" O SER H 616 " (cutoff:3.500A) Processing helix chain 'H' and resid 812 through 815 Processing helix chain 'H' and resid 864 through 890 removed outlier: 3.612A pdb=" N GLU H 868 " --> pdb=" O PRO H 864 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N GLU H 872 " --> pdb=" O GLU H 868 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LYS H 873 " --> pdb=" O ARG H 869 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ARG H 886 " --> pdb=" O TRP H 882 " (cutoff:3.500A) Processing helix chain 'H' and resid 909 through 913 removed outlier: 3.707A pdb=" N LEU H 913 " --> pdb=" O PHE H 910 " (cutoff:3.500A) Processing helix chain 'H' and resid 914 through 936 Processing helix chain 'H' and resid 944 through 949 removed outlier: 3.794A pdb=" N ASP H 948 " --> pdb=" O GLU H 944 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N ASN H 949 " --> pdb=" O LYS H 945 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 944 through 949' Processing helix chain 'H' and resid 956 through 960 Processing helix chain 'H' and resid 978 through 1003 removed outlier: 3.902A pdb=" N THR H 983 " --> pdb=" O PRO H 979 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N LEU H 984 " --> pdb=" O ALA H 980 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ARG H1000 " --> pdb=" O TRP H 996 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ALA H1002 " --> pdb=" O ARG H 998 " (cutoff:3.500A) Processing helix chain 'H' and resid 1018 through 1022 removed outlier: 4.398A pdb=" N VAL H1022 " --> pdb=" O PRO H1019 " (cutoff:3.500A) Processing helix chain 'H' and resid 1028 through 1049 removed outlier: 3.866A pdb=" N ALA H1042 " --> pdb=" O SER H1038 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N TYR H1049 " --> pdb=" O THR H1045 " (cutoff:3.500A) Processing helix chain 'H' and resid 1079 through 1082 Processing helix chain 'H' and resid 1213 through 1218 removed outlier: 3.513A pdb=" N GLY H1218 " --> pdb=" O PHE H1214 " (cutoff:3.500A) Processing helix chain 'H' and resid 1444 through 1448 removed outlier: 3.742A pdb=" N CYS H1447 " --> pdb=" O GLU H1444 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N VAL H1448 " --> pdb=" O PRO H1445 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 1444 through 1448' Processing helix chain 'H' and resid 1465 through 1469 Processing helix chain 'H' and resid 1576 through 1578 No H-bonds generated for 'chain 'H' and resid 1576 through 1578' Processing helix chain 'H' and resid 1651 through 1655 removed outlier: 3.684A pdb=" N SER H1654 " --> pdb=" O LEU H1651 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N GLU H1655 " --> pdb=" O GLU H1652 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 1651 through 1655' Processing helix chain 'H' and resid 1656 through 1673 removed outlier: 3.609A pdb=" N PHE H1662 " --> pdb=" O ASP H1658 " (cutoff:3.500A) Processing helix chain 'H' and resid 1681 through 1689 removed outlier: 3.684A pdb=" N CYS H1686 " --> pdb=" O ALA H1682 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N SER H1687 " --> pdb=" O HIS H1683 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N HIS H1688 " --> pdb=" O ALA H1684 " (cutoff:3.500A) Processing helix chain 'H' and resid 1690 through 1700 removed outlier: 3.554A pdb=" N GLU H1699 " --> pdb=" O LEU H1695 " (cutoff:3.500A) Processing helix chain 'H' and resid 1704 through 1720 removed outlier: 3.628A pdb=" N TYR H1711 " --> pdb=" O LEU H1707 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N ILE H1716 " --> pdb=" O TYR H1712 " (cutoff:3.500A) Processing helix chain 'H' and resid 1720 through 1730 removed outlier: 3.958A pdb=" N SER H1726 " --> pdb=" O SER H1722 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N MET H1730 " --> pdb=" O SER H1726 " (cutoff:3.500A) Processing helix chain 'H' and resid 1739 through 1744 removed outlier: 3.981A pdb=" N ALA H1744 " --> pdb=" O PRO H1740 " (cutoff:3.500A) Processing helix chain 'H' and resid 1804 through 1825 removed outlier: 3.844A pdb=" N ASP H1810 " --> pdb=" O GLU H1806 " (cutoff:3.500A) Processing helix chain 'H' and resid 1830 through 1834 removed outlier: 4.029A pdb=" N SER H1834 " --> pdb=" O VAL H1831 " (cutoff:3.500A) Processing helix chain 'H' and resid 1835 through 1852 removed outlier: 3.670A pdb=" N PHE H1839 " --> pdb=" O VAL H1835 " (cutoff:3.500A) Proline residue: H1841 - end of helix removed outlier: 3.658A pdb=" N LEU H1845 " --> pdb=" O PRO H1841 " (cutoff:3.500A) Processing helix chain 'H' and resid 1856 through 1868 removed outlier: 3.741A pdb=" N LYS H1861 " --> pdb=" O ASP H1857 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N GLN H1862 " --> pdb=" O GLU H1858 " (cutoff:3.500A) Processing helix chain 'H' and resid 1933 through 1984 removed outlier: 4.065A pdb=" N GLN H1939 " --> pdb=" O SER H1935 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N ASN H1942 " --> pdb=" O LEU H1938 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N TYR H1946 " --> pdb=" O ASN H1942 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N PHE H1947 " --> pdb=" O LEU H1943 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N ARG H1965 " --> pdb=" O ALA H1961 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N ASP H1968 " --> pdb=" O GLU H1964 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N LYS H1969 " --> pdb=" O ARG H1965 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ALA H1972 " --> pdb=" O ASP H1968 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N ASN H1973 " --> pdb=" O LYS H1969 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N LEU H1981 " --> pdb=" O ARG H1977 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N MET H1982 " --> pdb=" O TYR H1978 " (cutoff:3.500A) Processing helix chain 'H' and resid 1988 through 1996 removed outlier: 3.526A pdb=" N ARG H1994 " --> pdb=" O ALA H1990 " (cutoff:3.500A) Processing helix chain 'H' and resid 1997 through 2001 removed outlier: 3.528A pdb=" N ARG H2000 " --> pdb=" O ARG H1997 " (cutoff:3.500A) Processing helix chain 'H' and resid 2002 through 2011 Processing helix chain 'H' and resid 2025 through 2044 removed outlier: 3.536A pdb=" N ARG H2029 " --> pdb=" O PRO H2025 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N GLN H2030 " --> pdb=" O ASP H2026 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N ASP H2031 " --> pdb=" O GLU H2027 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N LEU H2032 " --> pdb=" O ILE H2028 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N PHE H2035 " --> pdb=" O ASP H2031 " (cutoff:3.500A) Processing helix chain 'H' and resid 2094 through 2110 removed outlier: 3.685A pdb=" N SER H2100 " --> pdb=" O GLN H2096 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N ASP H2110 " --> pdb=" O TRP H2106 " (cutoff:3.500A) Processing helix chain 'H' and resid 2114 through 2130 removed outlier: 3.507A pdb=" N ALA H2120 " --> pdb=" O GLU H2116 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LEU H2124 " --> pdb=" O ALA H2120 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N ARG H2127 " --> pdb=" O SER H2123 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N GLN H2128 " --> pdb=" O LEU H2124 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N TYR H2129 " --> pdb=" O LEU H2125 " (cutoff:3.500A) Processing helix chain 'H' and resid 2130 through 2139 removed outlier: 3.505A pdb=" N LEU H2135 " --> pdb=" O GLY H2131 " (cutoff:3.500A) Processing helix chain 'H' and resid 2146 through 2148 No H-bonds generated for 'chain 'H' and resid 2146 through 2148' Processing helix chain 'H' and resid 2149 through 2165 removed outlier: 3.541A pdb=" N CYS H2159 " --> pdb=" O SER H2155 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N GLN H2162 " --> pdb=" O GLU H2158 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N ILE H2163 " --> pdb=" O CYS H2159 " (cutoff:3.500A) Processing helix chain 'H' and resid 2172 through 2187 removed outlier: 3.694A pdb=" N ASN H2177 " --> pdb=" O PRO H2173 " (cutoff:3.500A) Processing helix chain 'H' and resid 2190 through 2195 Processing helix chain 'H' and resid 2195 through 2203 removed outlier: 4.015A pdb=" N MET H2199 " --> pdb=" O HIS H2195 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ARG H2200 " --> pdb=" O PRO H2196 " (cutoff:3.500A) Processing helix chain 'H' and resid 2203 through 2217 removed outlier: 3.520A pdb=" N THR H2207 " --> pdb=" O GLY H2203 " (cutoff:3.500A) Processing helix chain 'H' and resid 2226 through 2242 removed outlier: 3.826A pdb=" N VAL H2230 " --> pdb=" O PHE H2226 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N THR H2231 " --> pdb=" O PRO H2227 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N SER H2232 " --> pdb=" O LYS H2228 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N CYS H2241 " --> pdb=" O LEU H2237 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ARG H2242 " --> pdb=" O CYS H2238 " (cutoff:3.500A) Processing helix chain 'H' and resid 2244 through 2253 removed outlier: 3.750A pdb=" N GLN H2248 " --> pdb=" O SER H2244 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N MET H2251 " --> pdb=" O ASN H2247 " (cutoff:3.500A) Processing helix chain 'H' and resid 2254 through 2261 removed outlier: 3.513A pdb=" N GLU H2260 " --> pdb=" O SER H2256 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N ASN H2261 " --> pdb=" O TYR H2257 " (cutoff:3.500A) Processing helix chain 'H' and resid 2272 through 2280 removed outlier: 3.784A pdb=" N VAL H2276 " --> pdb=" O THR H2272 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ALA H2277 " --> pdb=" O PRO H2273 " (cutoff:3.500A) Processing helix chain 'H' and resid 2284 through 2290 removed outlier: 3.523A pdb=" N ALA H2288 " --> pdb=" O ASN H2284 " (cutoff:3.500A) Processing helix chain 'H' and resid 2292 through 2309 removed outlier: 3.896A pdb=" N LEU H2296 " --> pdb=" O GLN H2292 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N GLY H2307 " --> pdb=" O LEU H2303 " (cutoff:3.500A) Processing helix chain 'H' and resid 2325 through 2339 removed outlier: 3.682A pdb=" N ARG H2331 " --> pdb=" O CYS H2327 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N TYR H2332 " --> pdb=" O GLY H2328 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N PHE H2335 " --> pdb=" O ARG H2331 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N PHE H2338 " --> pdb=" O ASP H2334 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ALA H2339 " --> pdb=" O PHE H2335 " (cutoff:3.500A) Processing helix chain 'H' and resid 2347 through 2360 removed outlier: 3.555A pdb=" N ASN H2352 " --> pdb=" O GLU H2348 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N VAL H2353 " --> pdb=" O GLU H2349 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N ARG H2360 " --> pdb=" O ARG H2356 " (cutoff:3.500A) Processing helix chain 'H' and resid 2376 through 2383 removed outlier: 3.548A pdb=" N ILE H2381 " --> pdb=" O LEU H2377 " (cutoff:3.500A) Processing helix chain 'H' and resid 2385 through 2386 No H-bonds generated for 'chain 'H' and resid 2385 through 2386' Processing helix chain 'H' and resid 2419 through 2438 removed outlier: 3.596A pdb=" N MET H2424 " --> pdb=" O GLY H2420 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N TYR H2427 " --> pdb=" O ILE H2423 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ALA H2438 " --> pdb=" O LEU H2434 " (cutoff:3.500A) Processing helix chain 'H' and resid 2449 through 2462 removed outlier: 3.579A pdb=" N ILE H2454 " --> pdb=" O GLU H2450 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N VAL H2462 " --> pdb=" O LEU H2458 " (cutoff:3.500A) Processing helix chain 'H' and resid 2463 through 2472 removed outlier: 3.791A pdb=" N LEU H2467 " --> pdb=" O PRO H2463 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N VAL H2468 " --> pdb=" O LEU H2464 " (cutoff:3.500A) Processing helix chain 'H' and resid 2497 through 2509 removed outlier: 3.565A pdb=" N SER H2502 " --> pdb=" O ASP H2498 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N MET H2503 " --> pdb=" O HIS H2499 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N LEU H2505 " --> pdb=" O ALA H2501 " (cutoff:3.500A) Processing helix chain 'H' and resid 2517 through 2526 removed outlier: 3.964A pdb=" N HIS H2521 " --> pdb=" O ALA H2517 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ASP H2524 " --> pdb=" O LEU H2520 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N VAL H2525 " --> pdb=" O HIS H2521 " (cutoff:3.500A) Processing helix chain 'H' and resid 2528 through 2533 removed outlier: 3.772A pdb=" N ARG H2532 " --> pdb=" O LEU H2528 " (cutoff:3.500A) Processing helix chain 'H' and resid 2548 through 2558 removed outlier: 3.995A pdb=" N ALA H2558 " --> pdb=" O TYR H2554 " (cutoff:3.500A) Processing helix chain 'H' and resid 2558 through 2565 removed outlier: 3.588A pdb=" N ILE H2563 " --> pdb=" O VAL H2559 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N LYS H2565 " --> pdb=" O PRO H2561 " (cutoff:3.500A) Processing helix chain 'H' and resid 2580 through 2590 removed outlier: 3.625A pdb=" N HIS H2585 " --> pdb=" O ASP H2581 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N THR H2586 " --> pdb=" O SER H2582 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N LEU H2590 " --> pdb=" O THR H2586 " (cutoff:3.500A) Processing helix chain 'H' and resid 2600 through 2612 removed outlier: 3.799A pdb=" N ILE H2604 " --> pdb=" O GLN H2600 " (cutoff:3.500A) Processing helix chain 'H' and resid 2623 through 2630 Processing helix chain 'H' and resid 2645 through 2650 Processing helix chain 'H' and resid 2665 through 2677 removed outlier: 4.220A pdb=" N UNK H2674 " --> pdb=" O UNK H2670 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N UNK H2675 " --> pdb=" O UNK H2671 " (cutoff:3.500A) Processing helix chain 'H' and resid 2689 through 2702 Processing helix chain 'H' and resid 2748 through 2750 No H-bonds generated for 'chain 'H' and resid 2748 through 2750' Processing helix chain 'H' and resid 2751 through 2772 Processing helix chain 'H' and resid 2793 through 2797 Processing helix chain 'H' and resid 2798 through 2819 removed outlier: 3.677A pdb=" N ILE H2804 " --> pdb=" O LYS H2800 " (cutoff:3.500A) removed outlier: 4.296A pdb=" N TYR H2805 " --> pdb=" O ASP H2801 " (cutoff:3.500A) Proline residue: H2808 - end of helix Processing helix chain 'H' and resid 2868 through 2897 removed outlier: 3.504A pdb=" N GLU H2876 " --> pdb=" O GLN H2872 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLN H2877 " --> pdb=" O ALA H2873 " (cutoff:3.500A) Processing helix chain 'H' and resid 2916 through 2933 removed outlier: 3.912A pdb=" N LYS H2922 " --> pdb=" O ARG H2918 " (cutoff:3.500A) Processing helix chain 'H' and resid 2957 through 2978 Processing helix chain 'H' and resid 3000 through 3004 Processing helix chain 'H' and resid 3010 through 3018 Processing helix chain 'H' and resid 3033 through 3046 Processing helix chain 'H' and resid 3053 through 3062 Processing helix chain 'H' and resid 3147 through 3166 Processing helix chain 'H' and resid 3174 through 3193 Processing helix chain 'H' and resid 3203 through 3217 Processing helix chain 'H' and resid 3226 through 3237 Processing helix chain 'H' and resid 3279 through 3288 Processing helix chain 'H' and resid 3293 through 3307 removed outlier: 3.579A pdb=" N UNK H3304 " --> pdb=" O UNK H3300 " (cutoff:3.500A) Processing helix chain 'H' and resid 3321 through 3335 removed outlier: 3.509A pdb=" N UNK H3327 " --> pdb=" O UNK H3323 " (cutoff:3.500A) Processing helix chain 'H' and resid 3347 through 3357 removed outlier: 3.596A pdb=" N UNK H3354 " --> pdb=" O UNK H3350 " (cutoff:3.500A) Processing helix chain 'H' and resid 3366 through 3385 removed outlier: 3.538A pdb=" N UNK H3373 " --> pdb=" O UNK H3369 " (cutoff:3.500A) Processing helix chain 'H' and resid 3413 through 3420 Processing helix chain 'H' and resid 3420 through 3427 Processing helix chain 'H' and resid 3429 through 3447 removed outlier: 3.702A pdb=" N GLU H3433 " --> pdb=" O ASN H3429 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N ARG H3437 " --> pdb=" O GLU H3433 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLU H3441 " --> pdb=" O ARG H3437 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ILE H3442 " --> pdb=" O MET H3438 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ILE H3444 " --> pdb=" O GLY H3440 " (cutoff:3.500A) Processing helix chain 'H' and resid 3510 through 3522 removed outlier: 3.510A pdb=" N UNK H3516 " --> pdb=" O UNK H3512 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N UNK H3522 " --> pdb=" O UNK H3518 " (cutoff:3.500A) Processing helix chain 'H' and resid 3535 through 3542 removed outlier: 3.670A pdb=" N UNK H3540 " --> pdb=" O UNK H3536 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N UNK H3542 " --> pdb=" O UNK H3538 " (cutoff:3.500A) Processing helix chain 'H' and resid 3549 through 3555 Processing helix chain 'H' and resid 3565 through 3574 removed outlier: 3.549A pdb=" N UNK H3572 " --> pdb=" O UNK H3568 " (cutoff:3.500A) Processing helix chain 'H' and resid 3589 through 3606 Processing helix chain 'H' and resid 3627 through 3632 removed outlier: 3.587A pdb=" N ALA H3630 " --> pdb=" O ALA H3627 " (cutoff:3.500A) Processing helix chain 'H' and resid 3641 through 3655 removed outlier: 3.571A pdb=" N MET H3648 " --> pdb=" O ARG H3644 " (cutoff:3.500A) removed outlier: 4.130A pdb=" N ALA H3655 " --> pdb=" O GLU H3651 " (cutoff:3.500A) Processing helix chain 'H' and resid 3664 through 3674 removed outlier: 3.776A pdb=" N MET H3669 " --> pdb=" O PHE H3665 " (cutoff:3.500A) removed outlier: 4.676A pdb=" N ILE H3670 " --> pdb=" O GLU H3666 " (cutoff:3.500A) Processing helix chain 'H' and resid 3692 through 3707 removed outlier: 3.538A pdb=" N LEU H3697 " --> pdb=" O PRO H3693 " (cutoff:3.500A) Processing helix chain 'H' and resid 3715 through 3731 removed outlier: 3.573A pdb=" N ALA H3720 " --> pdb=" O TYR H3716 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N TYR H3721 " --> pdb=" O LEU H3717 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ASP H3723 " --> pdb=" O MET H3719 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N CYS H3729 " --> pdb=" O MET H3725 " (cutoff:3.500A) Processing helix chain 'H' and resid 3748 through 3764 removed outlier: 3.570A pdb=" N LEU H3758 " --> pdb=" O GLU H3754 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N LEU H3759 " --> pdb=" O LYS H3755 " (cutoff:3.500A) Processing helix chain 'H' and resid 3765 through 3768 Processing helix chain 'H' and resid 3769 through 3782 removed outlier: 3.822A pdb=" N LEU H3775 " --> pdb=" O ALA H3771 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N SER H3779 " --> pdb=" O LEU H3775 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N CYS H3781 " --> pdb=" O MET H3777 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N LYS H3782 " --> pdb=" O ILE H3778 " (cutoff:3.500A) Processing helix chain 'H' and resid 3786 through 3799 removed outlier: 3.537A pdb=" N THR H3792 " --> pdb=" O MET H3788 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N LEU H3795 " --> pdb=" O SER H3791 " (cutoff:3.500A) Processing helix chain 'H' and resid 3804 through 3819 removed outlier: 3.504A pdb=" N ASP H3813 " --> pdb=" O GLN H3809 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N TYR H3814 " --> pdb=" O LYS H3810 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N LEU H3815 " --> pdb=" O MET H3811 " (cutoff:3.500A) Processing helix chain 'H' and resid 3821 through 3833 Processing helix chain 'H' and resid 3838 through 3850 removed outlier: 3.617A pdb=" N ARG H3844 " --> pdb=" O ASN H3840 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ASN H3846 " --> pdb=" O PHE H3842 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N LYS H3847 " --> pdb=" O GLU H3843 " (cutoff:3.500A) Processing helix chain 'H' and resid 3872 through 3886 removed outlier: 3.629A pdb=" N LEU H3883 " --> pdb=" O LEU H3879 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N LEU H3886 " --> pdb=" O PHE H3882 " (cutoff:3.500A) Processing helix chain 'H' and resid 3893 through 3900 removed outlier: 3.802A pdb=" N TYR H3897 " --> pdb=" O ASP H3893 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N LEU H3898 " --> pdb=" O PHE H3894 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ARG H3899 " --> pdb=" O GLN H3895 " (cutoff:3.500A) Processing helix chain 'H' and resid 3909 through 3934 removed outlier: 3.955A pdb=" N TRP H3930 " --> pdb=" O SER H3926 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N TYR H3931 " --> pdb=" O ASP H3927 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N TYR H3932 " --> pdb=" O PHE H3928 " (cutoff:3.500A) removed outlier: 4.620A pdb=" N GLY H3934 " --> pdb=" O TRP H3930 " (cutoff:3.500A) Processing helix chain 'H' and resid 3939 through 3964 removed outlier: 3.608A pdb=" N SER H3947 " --> pdb=" O LYS H3943 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N VAL H3952 " --> pdb=" O LYS H3948 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N GLN H3955 " --> pdb=" O SER H3951 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N ILE H3964 " --> pdb=" O LEU H3960 " (cutoff:3.500A) Processing helix chain 'H' and resid 3968 through 3977 removed outlier: 3.589A pdb=" N GLN H3973 " --> pdb=" O THR H3969 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N SER H3974 " --> pdb=" O GLY H3970 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N HIS H3977 " --> pdb=" O GLN H3973 " (cutoff:3.500A) Processing helix chain 'H' and resid 3979 through 3999 removed outlier: 3.539A pdb=" N ALA H3983 " --> pdb=" O ARG H3979 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLY H3986 " --> pdb=" O ASP H3982 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N HIS H3993 " --> pdb=" O HIS H3989 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N MET H3995 " --> pdb=" O PHE H3991 " (cutoff:3.500A) removed outlier: 4.541A pdb=" N MET H3996 " --> pdb=" O ALA H3992 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALA H3999 " --> pdb=" O MET H3995 " (cutoff:3.500A) Processing helix chain 'H' and resid 4004 through 4026 removed outlier: 3.785A pdb=" N LEU H4008 " --> pdb=" O GLN H4004 " (cutoff:3.500A) Processing helix chain 'H' and resid 4033 through 4046 removed outlier: 3.522A pdb=" N MET H4039 " --> pdb=" O ILE H4035 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ASP H4041 " --> pdb=" O ARG H4037 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N MET H4042 " --> pdb=" O GLN H4038 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLU H4045 " --> pdb=" O ASP H4041 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N SER H4046 " --> pdb=" O MET H4042 " (cutoff:3.500A) Processing helix chain 'H' and resid 4046 through 4069 removed outlier: 3.552A pdb=" N GLU H4051 " --> pdb=" O SER H4047 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N MET H4052 " --> pdb=" O SER H4048 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N PHE H4056 " --> pdb=" O MET H4052 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ASP H4058 " --> pdb=" O LEU H4054 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N MET H4059 " --> pdb=" O LYS H4055 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N PHE H4060 " --> pdb=" O PHE H4056 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LEU H4061 " --> pdb=" O PHE H4057 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ASP H4065 " --> pdb=" O LEU H4061 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N SER H4069 " --> pdb=" O ASP H4065 " (cutoff:3.500A) Processing helix chain 'H' and resid 4070 through 4074 removed outlier: 3.609A pdb=" N ASP H4074 " --> pdb=" O ALA H4071 " (cutoff:3.500A) Processing helix chain 'H' and resid 4124 through 4126 No H-bonds generated for 'chain 'H' and resid 4124 through 4126' Processing helix chain 'H' and resid 4127 through 4149 removed outlier: 3.513A pdb=" N ALA H4131 " --> pdb=" O PHE H4127 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N PHE H4136 " --> pdb=" O ARG H4132 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N ASN H4137 " --> pdb=" O ASP H4133 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ALA H4139 " --> pdb=" O GLY H4135 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N LEU H4145 " --> pdb=" O LEU H4141 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N GLU H4147 " --> pdb=" O THR H4143 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N VAL H4149 " --> pdb=" O LEU H4145 " (cutoff:3.500A) Processing helix chain 'H' and resid 4152 through 4162 removed outlier: 3.889A pdb=" N ASN H4157 " --> pdb=" O PRO H4153 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N PHE H4158 " --> pdb=" O ARG H4154 " (cutoff:3.500A) Processing helix chain 'H' and resid 4162 through 4169 removed outlier: 3.591A pdb=" N TYR H4168 " --> pdb=" O SER H4164 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N PHE H4169 " --> pdb=" O ILE H4165 " (cutoff:3.500A) Processing helix chain 'H' and resid 4193 through 4201 removed outlier: 3.877A pdb=" N GLN H4199 " --> pdb=" O THR H4195 " (cutoff:3.500A) Processing helix chain 'H' and resid 4202 through 4219 removed outlier: 3.544A pdb=" N SER H4208 " --> pdb=" O GLN H4204 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N ARG H4210 " --> pdb=" O LYS H4206 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N ASN H4218 " --> pdb=" O PHE H4214 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N GLU H4219 " --> pdb=" O ASP H4215 " (cutoff:3.500A) Processing helix chain 'H' and resid 4222 through 4245 removed outlier: 4.161A pdb=" N MET H4226 " --> pdb=" O GLU H4222 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N PHE H4229 " --> pdb=" O LYS H4225 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLU H4239 " --> pdb=" O ASP H4235 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N MET H4240 " --> pdb=" O THR H4236 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N GLN H4241 " --> pdb=" O ILE H4237 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N ILE H4242 " --> pdb=" O PHE H4238 " (cutoff:3.500A) Processing helix chain 'H' and resid 4318 through 4333 Processing helix chain 'H' and resid 4544 through 4556 Processing helix chain 'H' and resid 4556 through 4576 Processing helix chain 'H' and resid 4636 through 4661 removed outlier: 3.528A pdb=" N LEU H4641 " --> pdb=" O MET H4637 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N ARG H4642 " --> pdb=" O GLU H4638 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N LEU H4646 " --> pdb=" O ARG H4642 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ALA H4652 " --> pdb=" O HIS H4648 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N ILE H4656 " --> pdb=" O ALA H4652 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ILE H4657 " --> pdb=" O PHE H4653 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N CYS H4661 " --> pdb=" O ILE H4657 " (cutoff:3.500A) Processing helix chain 'H' and resid 4663 through 4681 removed outlier: 3.685A pdb=" N LYS H4678 " --> pdb=" O GLU H4674 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N LEU H4679 " --> pdb=" O LEU H4675 " (cutoff:3.500A) Processing helix chain 'H' and resid 4694 through 4699 removed outlier: 3.716A pdb=" N GLN H4698 " --> pdb=" O ASP H4694 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N TRP H4699 " --> pdb=" O VAL H4695 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 4694 through 4699' Processing helix chain 'H' and resid 4717 through 4726 removed outlier: 3.556A pdb=" N LYS H4721 " --> pdb=" O PHE H4717 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N VAL H4722 " --> pdb=" O VAL H4718 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N LEU H4723 " --> pdb=" O LYS H4719 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ASP H4724 " --> pdb=" O ARG H4720 " (cutoff:3.500A) Processing helix chain 'H' and resid 4731 through 4737 Processing helix chain 'H' and resid 4770 through 4782 removed outlier: 3.881A pdb=" N TRP H4776 " --> pdb=" O LYS H4772 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N PHE H4782 " --> pdb=" O PHE H4778 " (cutoff:3.500A) Processing helix chain 'H' and resid 4786 through 4799 removed outlier: 3.657A pdb=" N LEU H4790 " --> pdb=" O SER H4786 " (cutoff:3.500A) Processing helix chain 'H' and resid 4803 through 4811 Processing helix chain 'H' and resid 4812 through 4818 removed outlier: 3.990A pdb=" N VAL H4818 " --> pdb=" O ILE H4814 " (cutoff:3.500A) Processing helix chain 'H' and resid 4818 through 4831 removed outlier: 3.622A pdb=" N ARG H4822 " --> pdb=" O VAL H4818 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N ILE H4824 " --> pdb=" O THR H4820 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N VAL H4828 " --> pdb=" O ILE H4824 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ASN H4831 " --> pdb=" O SER H4827 " (cutoff:3.500A) Processing helix chain 'H' and resid 4831 through 4856 removed outlier: 3.533A pdb=" N MET H4837 " --> pdb=" O LYS H4833 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N VAL H4851 " --> pdb=" O TYR H4847 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N VAL H4852 " --> pdb=" O LEU H4848 " (cutoff:3.500A) Processing helix chain 'H' and resid 4857 through 4861 removed outlier: 3.698A pdb=" N PHE H4860 " --> pdb=" O PHE H4857 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N TYR H4861 " --> pdb=" O ARG H4858 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 4857 through 4861' Processing helix chain 'H' and resid 4876 through 4891 removed outlier: 4.172A pdb=" N VAL H4889 " --> pdb=" O MET H4885 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ARG H4890 " --> pdb=" O TYR H4886 " (cutoff:3.500A) Processing helix chain 'H' and resid 4894 through 4899 removed outlier: 3.994A pdb=" N GLU H4898 " --> pdb=" O GLY H4894 " (cutoff:3.500A) Processing helix chain 'H' and resid 4907 through 4923 removed outlier: 3.514A pdb=" N ARG H4911 " --> pdb=" O TYR H4907 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N VAL H4912 " --> pdb=" O GLU H4908 " (cutoff:3.500A) Processing helix chain 'H' and resid 4925 through 4953 removed outlier: 3.544A pdb=" N ILE H4930 " --> pdb=" O LEU H4926 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ILE H4934 " --> pdb=" O ILE H4930 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ILE H4935 " --> pdb=" O GLN H4931 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N VAL H4948 " --> pdb=" O GLN H4944 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N ARG H4949 " --> pdb=" O GLN H4945 " (cutoff:3.500A) Processing helix chain 'H' and resid 4972 through 4979 Processing helix chain 'H' and resid 4984 through 4996 removed outlier: 3.635A pdb=" N LEU H4990 " --> pdb=" O TYR H4986 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N LYS H4996 " --> pdb=" O TYR H4992 " (cutoff:3.500A) Processing helix chain 'H' and resid 4997 through 5001 removed outlier: 3.658A pdb=" N GLU H5000 " --> pdb=" O ASP H4997 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N HIS H5001 " --> pdb=" O GLU H4998 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 4997 through 5001' Processing helix chain 'H' and resid 5004 through 5014 removed outlier: 3.789A pdb=" N GLU H5014 " --> pdb=" O LYS H5010 " (cutoff:3.500A) Processing helix chain 'H' and resid 5025 through 5030 removed outlier: 3.542A pdb=" N TYR H5030 " --> pdb=" O PHE H5026 " (cutoff:3.500A) Processing helix chain 'I' and resid 6 through 21 Processing helix chain 'I' and resid 29 through 41 Processing helix chain 'I' and resid 45 through 56 Processing helix chain 'I' and resid 65 through 74 Processing helix chain 'I' and resid 76 through 91 removed outlier: 4.103A pdb=" N ARG I 91 " --> pdb=" O ARG I 87 " (cutoff:3.500A) Processing helix chain 'I' and resid 102 through 113 Processing helix chain 'I' and resid 118 through 129 Processing helix chain 'I' and resid 138 through 148 Processing helix chain 'J' and resid 56 through 66 removed outlier: 3.529A pdb=" N GLN J 65 " --> pdb=" O GLU J 61 " (cutoff:3.500A) Processing helix chain 'K' and resid 74 through 84 Processing helix chain 'K' and resid 249 through 253 removed outlier: 3.539A pdb=" N VAL K 252 " --> pdb=" O GLY K 249 " (cutoff:3.500A) Processing helix chain 'K' and resid 394 through 424 removed outlier: 3.575A pdb=" N SER K 398 " --> pdb=" O GLN K 394 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N TYR K 405 " --> pdb=" O ALA K 401 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N GLY K 409 " --> pdb=" O TYR K 405 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N LEU K 410 " --> pdb=" O SER K 406 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N PHE K 421 " --> pdb=" O GLY K 417 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N GLY K 423 " --> pdb=" O ASP K 419 " (cutoff:3.500A) Processing helix chain 'K' and resid 437 through 452 removed outlier: 3.536A pdb=" N ILE K 442 " --> pdb=" O LEU K 438 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N LEU K 443 " --> pdb=" O GLU K 439 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N GLY K 450 " --> pdb=" O GLN K 446 " (cutoff:3.500A) Processing helix chain 'K' and resid 460 through 481 removed outlier: 3.539A pdb=" N GLN K 465 " --> pdb=" O HIS K 461 " (cutoff:3.500A) removed outlier: 4.405A pdb=" N SER K 466 " --> pdb=" O GLU K 462 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N GLU K 481 " --> pdb=" O LEU K 477 " (cutoff:3.500A) Processing helix chain 'K' and resid 482 through 493 Processing helix chain 'K' and resid 510 through 531 removed outlier: 4.099A pdb=" N SER K 514 " --> pdb=" O GLU K 510 " (cutoff:3.500A) removed outlier: 4.394A pdb=" N LYS K 516 " --> pdb=" O ALA K 512 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N GLU K 517 " --> pdb=" O GLU K 513 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N LEU K 529 " --> pdb=" O ILE K 525 " (cutoff:3.500A) Processing helix chain 'K' and resid 533 through 539 removed outlier: 3.779A pdb=" N CYS K 537 " --> pdb=" O ASN K 533 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N LEU K 539 " --> pdb=" O ALA K 535 " (cutoff:3.500A) Processing helix chain 'K' and resid 540 through 542 No H-bonds generated for 'chain 'K' and resid 540 through 542' Processing helix chain 'K' and resid 544 through 550 removed outlier: 3.654A pdb=" N LYS K 550 " --> pdb=" O TRP K 546 " (cutoff:3.500A) Processing helix chain 'K' and resid 556 through 571 removed outlier: 3.642A pdb=" N LEU K 561 " --> pdb=" O SER K 557 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N GLU K 562 " --> pdb=" O SER K 558 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE K 569 " --> pdb=" O TYR K 565 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N GLU K 570 " --> pdb=" O CYS K 566 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N SER K 571 " --> pdb=" O VAL K 567 " (cutoff:3.500A) Processing helix chain 'K' and resid 572 through 578 removed outlier: 3.663A pdb=" N ILE K 578 " --> pdb=" O LEU K 575 " (cutoff:3.500A) Processing helix chain 'K' and resid 579 through 593 removed outlier: 3.772A pdb=" N ILE K 583 " --> pdb=" O GLN K 579 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU K 590 " --> pdb=" O ILE K 586 " (cutoff:3.500A) Processing helix chain 'K' and resid 596 through 607 removed outlier: 4.011A pdb=" N LEU K 600 " --> pdb=" O ASN K 596 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N ASP K 601 " --> pdb=" O HIS K 597 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VAL K 602 " --> pdb=" O LYS K 598 " (cutoff:3.500A) Processing helix chain 'K' and resid 614 through 626 removed outlier: 3.622A pdb=" N GLN K 618 " --> pdb=" O VAL K 614 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N LEU K 620 " --> pdb=" O SER K 616 " (cutoff:3.500A) Processing helix chain 'K' and resid 812 through 815 Processing helix chain 'K' and resid 864 through 890 removed outlier: 3.612A pdb=" N GLU K 868 " --> pdb=" O PRO K 864 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N GLU K 872 " --> pdb=" O GLU K 868 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LYS K 873 " --> pdb=" O ARG K 869 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ARG K 886 " --> pdb=" O TRP K 882 " (cutoff:3.500A) Processing helix chain 'K' and resid 909 through 913 removed outlier: 3.707A pdb=" N LEU K 913 " --> pdb=" O PHE K 910 " (cutoff:3.500A) Processing helix chain 'K' and resid 914 through 936 Processing helix chain 'K' and resid 944 through 949 removed outlier: 3.794A pdb=" N ASP K 948 " --> pdb=" O GLU K 944 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N ASN K 949 " --> pdb=" O LYS K 945 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 944 through 949' Processing helix chain 'K' and resid 956 through 960 Processing helix chain 'K' and resid 978 through 1003 removed outlier: 3.902A pdb=" N THR K 983 " --> pdb=" O PRO K 979 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N LEU K 984 " --> pdb=" O ALA K 980 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ARG K1000 " --> pdb=" O TRP K 996 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ALA K1002 " --> pdb=" O ARG K 998 " (cutoff:3.500A) Processing helix chain 'K' and resid 1018 through 1022 removed outlier: 4.398A pdb=" N VAL K1022 " --> pdb=" O PRO K1019 " (cutoff:3.500A) Processing helix chain 'K' and resid 1028 through 1049 removed outlier: 3.866A pdb=" N ALA K1042 " --> pdb=" O SER K1038 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N TYR K1049 " --> pdb=" O THR K1045 " (cutoff:3.500A) Processing helix chain 'K' and resid 1079 through 1082 Processing helix chain 'K' and resid 1213 through 1218 removed outlier: 3.513A pdb=" N GLY K1218 " --> pdb=" O PHE K1214 " (cutoff:3.500A) Processing helix chain 'K' and resid 1444 through 1448 removed outlier: 3.742A pdb=" N CYS K1447 " --> pdb=" O GLU K1444 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N VAL K1448 " --> pdb=" O PRO K1445 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 1444 through 1448' Processing helix chain 'K' and resid 1465 through 1469 Processing helix chain 'K' and resid 1576 through 1578 No H-bonds generated for 'chain 'K' and resid 1576 through 1578' Processing helix chain 'K' and resid 1651 through 1655 removed outlier: 3.684A pdb=" N SER K1654 " --> pdb=" O LEU K1651 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N GLU K1655 " --> pdb=" O GLU K1652 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 1651 through 1655' Processing helix chain 'K' and resid 1656 through 1673 removed outlier: 3.609A pdb=" N PHE K1662 " --> pdb=" O ASP K1658 " (cutoff:3.500A) Processing helix chain 'K' and resid 1681 through 1689 removed outlier: 3.684A pdb=" N CYS K1686 " --> pdb=" O ALA K1682 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N SER K1687 " --> pdb=" O HIS K1683 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N HIS K1688 " --> pdb=" O ALA K1684 " (cutoff:3.500A) Processing helix chain 'K' and resid 1690 through 1700 removed outlier: 3.554A pdb=" N GLU K1699 " --> pdb=" O LEU K1695 " (cutoff:3.500A) Processing helix chain 'K' and resid 1704 through 1720 removed outlier: 3.628A pdb=" N TYR K1711 " --> pdb=" O LEU K1707 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N ILE K1716 " --> pdb=" O TYR K1712 " (cutoff:3.500A) Processing helix chain 'K' and resid 1720 through 1730 removed outlier: 3.958A pdb=" N SER K1726 " --> pdb=" O SER K1722 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N MET K1730 " --> pdb=" O SER K1726 " (cutoff:3.500A) Processing helix chain 'K' and resid 1739 through 1744 removed outlier: 3.981A pdb=" N ALA K1744 " --> pdb=" O PRO K1740 " (cutoff:3.500A) Processing helix chain 'K' and resid 1804 through 1825 removed outlier: 3.844A pdb=" N ASP K1810 " --> pdb=" O GLU K1806 " (cutoff:3.500A) Processing helix chain 'K' and resid 1830 through 1834 removed outlier: 4.029A pdb=" N SER K1834 " --> pdb=" O VAL K1831 " (cutoff:3.500A) Processing helix chain 'K' and resid 1835 through 1852 removed outlier: 3.670A pdb=" N PHE K1839 " --> pdb=" O VAL K1835 " (cutoff:3.500A) Proline residue: K1841 - end of helix removed outlier: 3.658A pdb=" N LEU K1845 " --> pdb=" O PRO K1841 " (cutoff:3.500A) Processing helix chain 'K' and resid 1856 through 1868 removed outlier: 3.741A pdb=" N LYS K1861 " --> pdb=" O ASP K1857 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N GLN K1862 " --> pdb=" O GLU K1858 " (cutoff:3.500A) Processing helix chain 'K' and resid 1933 through 1984 removed outlier: 4.065A pdb=" N GLN K1939 " --> pdb=" O SER K1935 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N ASN K1942 " --> pdb=" O LEU K1938 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N TYR K1946 " --> pdb=" O ASN K1942 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N PHE K1947 " --> pdb=" O LEU K1943 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N ARG K1965 " --> pdb=" O ALA K1961 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N ASP K1968 " --> pdb=" O GLU K1964 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N LYS K1969 " --> pdb=" O ARG K1965 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ALA K1972 " --> pdb=" O ASP K1968 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N ASN K1973 " --> pdb=" O LYS K1969 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N LEU K1981 " --> pdb=" O ARG K1977 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N MET K1982 " --> pdb=" O TYR K1978 " (cutoff:3.500A) Processing helix chain 'K' and resid 1988 through 1996 removed outlier: 3.526A pdb=" N ARG K1994 " --> pdb=" O ALA K1990 " (cutoff:3.500A) Processing helix chain 'K' and resid 1997 through 2001 removed outlier: 3.528A pdb=" N ARG K2000 " --> pdb=" O ARG K1997 " (cutoff:3.500A) Processing helix chain 'K' and resid 2002 through 2011 Processing helix chain 'K' and resid 2025 through 2044 removed outlier: 3.536A pdb=" N ARG K2029 " --> pdb=" O PRO K2025 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N GLN K2030 " --> pdb=" O ASP K2026 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N ASP K2031 " --> pdb=" O GLU K2027 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N LEU K2032 " --> pdb=" O ILE K2028 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N PHE K2035 " --> pdb=" O ASP K2031 " (cutoff:3.500A) Processing helix chain 'K' and resid 2094 through 2110 removed outlier: 3.685A pdb=" N SER K2100 " --> pdb=" O GLN K2096 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N ASP K2110 " --> pdb=" O TRP K2106 " (cutoff:3.500A) Processing helix chain 'K' and resid 2114 through 2130 removed outlier: 3.507A pdb=" N ALA K2120 " --> pdb=" O GLU K2116 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LEU K2124 " --> pdb=" O ALA K2120 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N ARG K2127 " --> pdb=" O SER K2123 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N GLN K2128 " --> pdb=" O LEU K2124 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N TYR K2129 " --> pdb=" O LEU K2125 " (cutoff:3.500A) Processing helix chain 'K' and resid 2130 through 2139 removed outlier: 3.505A pdb=" N LEU K2135 " --> pdb=" O GLY K2131 " (cutoff:3.500A) Processing helix chain 'K' and resid 2146 through 2148 No H-bonds generated for 'chain 'K' and resid 2146 through 2148' Processing helix chain 'K' and resid 2149 through 2165 removed outlier: 3.541A pdb=" N CYS K2159 " --> pdb=" O SER K2155 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N GLN K2162 " --> pdb=" O GLU K2158 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N ILE K2163 " --> pdb=" O CYS K2159 " (cutoff:3.500A) Processing helix chain 'K' and resid 2172 through 2187 removed outlier: 3.694A pdb=" N ASN K2177 " --> pdb=" O PRO K2173 " (cutoff:3.500A) Processing helix chain 'K' and resid 2190 through 2195 Processing helix chain 'K' and resid 2195 through 2203 removed outlier: 4.015A pdb=" N MET K2199 " --> pdb=" O HIS K2195 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ARG K2200 " --> pdb=" O PRO K2196 " (cutoff:3.500A) Processing helix chain 'K' and resid 2203 through 2217 removed outlier: 3.520A pdb=" N THR K2207 " --> pdb=" O GLY K2203 " (cutoff:3.500A) Processing helix chain 'K' and resid 2226 through 2242 removed outlier: 3.826A pdb=" N VAL K2230 " --> pdb=" O PHE K2226 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N THR K2231 " --> pdb=" O PRO K2227 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N SER K2232 " --> pdb=" O LYS K2228 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N CYS K2241 " --> pdb=" O LEU K2237 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ARG K2242 " --> pdb=" O CYS K2238 " (cutoff:3.500A) Processing helix chain 'K' and resid 2244 through 2253 removed outlier: 3.750A pdb=" N GLN K2248 " --> pdb=" O SER K2244 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N MET K2251 " --> pdb=" O ASN K2247 " (cutoff:3.500A) Processing helix chain 'K' and resid 2254 through 2261 removed outlier: 3.513A pdb=" N GLU K2260 " --> pdb=" O SER K2256 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N ASN K2261 " --> pdb=" O TYR K2257 " (cutoff:3.500A) Processing helix chain 'K' and resid 2272 through 2280 removed outlier: 3.784A pdb=" N VAL K2276 " --> pdb=" O THR K2272 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ALA K2277 " --> pdb=" O PRO K2273 " (cutoff:3.500A) Processing helix chain 'K' and resid 2284 through 2290 removed outlier: 3.523A pdb=" N ALA K2288 " --> pdb=" O ASN K2284 " (cutoff:3.500A) Processing helix chain 'K' and resid 2292 through 2309 removed outlier: 3.896A pdb=" N LEU K2296 " --> pdb=" O GLN K2292 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N GLY K2307 " --> pdb=" O LEU K2303 " (cutoff:3.500A) Processing helix chain 'K' and resid 2325 through 2339 removed outlier: 3.682A pdb=" N ARG K2331 " --> pdb=" O CYS K2327 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N TYR K2332 " --> pdb=" O GLY K2328 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N PHE K2335 " --> pdb=" O ARG K2331 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N PHE K2338 " --> pdb=" O ASP K2334 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ALA K2339 " --> pdb=" O PHE K2335 " (cutoff:3.500A) Processing helix chain 'K' and resid 2347 through 2360 removed outlier: 3.555A pdb=" N ASN K2352 " --> pdb=" O GLU K2348 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N VAL K2353 " --> pdb=" O GLU K2349 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N ARG K2360 " --> pdb=" O ARG K2356 " (cutoff:3.500A) Processing helix chain 'K' and resid 2376 through 2383 removed outlier: 3.548A pdb=" N ILE K2381 " --> pdb=" O LEU K2377 " (cutoff:3.500A) Processing helix chain 'K' and resid 2385 through 2386 No H-bonds generated for 'chain 'K' and resid 2385 through 2386' Processing helix chain 'K' and resid 2419 through 2438 removed outlier: 3.596A pdb=" N MET K2424 " --> pdb=" O GLY K2420 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N TYR K2427 " --> pdb=" O ILE K2423 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ALA K2438 " --> pdb=" O LEU K2434 " (cutoff:3.500A) Processing helix chain 'K' and resid 2449 through 2462 removed outlier: 3.579A pdb=" N ILE K2454 " --> pdb=" O GLU K2450 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N VAL K2462 " --> pdb=" O LEU K2458 " (cutoff:3.500A) Processing helix chain 'K' and resid 2463 through 2472 removed outlier: 3.791A pdb=" N LEU K2467 " --> pdb=" O PRO K2463 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N VAL K2468 " --> pdb=" O LEU K2464 " (cutoff:3.500A) Processing helix chain 'K' and resid 2497 through 2509 removed outlier: 3.565A pdb=" N SER K2502 " --> pdb=" O ASP K2498 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N MET K2503 " --> pdb=" O HIS K2499 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N LEU K2505 " --> pdb=" O ALA K2501 " (cutoff:3.500A) Processing helix chain 'K' and resid 2517 through 2526 removed outlier: 3.964A pdb=" N HIS K2521 " --> pdb=" O ALA K2517 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ASP K2524 " --> pdb=" O LEU K2520 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N VAL K2525 " --> pdb=" O HIS K2521 " (cutoff:3.500A) Processing helix chain 'K' and resid 2528 through 2533 removed outlier: 3.772A pdb=" N ARG K2532 " --> pdb=" O LEU K2528 " (cutoff:3.500A) Processing helix chain 'K' and resid 2548 through 2558 removed outlier: 3.995A pdb=" N ALA K2558 " --> pdb=" O TYR K2554 " (cutoff:3.500A) Processing helix chain 'K' and resid 2558 through 2565 removed outlier: 3.588A pdb=" N ILE K2563 " --> pdb=" O VAL K2559 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N LYS K2565 " --> pdb=" O PRO K2561 " (cutoff:3.500A) Processing helix chain 'K' and resid 2580 through 2590 removed outlier: 3.625A pdb=" N HIS K2585 " --> pdb=" O ASP K2581 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N THR K2586 " --> pdb=" O SER K2582 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N LEU K2590 " --> pdb=" O THR K2586 " (cutoff:3.500A) Processing helix chain 'K' and resid 2600 through 2612 removed outlier: 3.799A pdb=" N ILE K2604 " --> pdb=" O GLN K2600 " (cutoff:3.500A) Processing helix chain 'K' and resid 2623 through 2630 Processing helix chain 'K' and resid 2645 through 2650 Processing helix chain 'K' and resid 2665 through 2677 removed outlier: 4.220A pdb=" N UNK K2674 " --> pdb=" O UNK K2670 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N UNK K2675 " --> pdb=" O UNK K2671 " (cutoff:3.500A) Processing helix chain 'K' and resid 2689 through 2702 Processing helix chain 'K' and resid 2748 through 2750 No H-bonds generated for 'chain 'K' and resid 2748 through 2750' Processing helix chain 'K' and resid 2751 through 2772 Processing helix chain 'K' and resid 2793 through 2797 Processing helix chain 'K' and resid 2798 through 2819 removed outlier: 3.677A pdb=" N ILE K2804 " --> pdb=" O LYS K2800 " (cutoff:3.500A) removed outlier: 4.296A pdb=" N TYR K2805 " --> pdb=" O ASP K2801 " (cutoff:3.500A) Proline residue: K2808 - end of helix Processing helix chain 'K' and resid 2868 through 2897 removed outlier: 3.504A pdb=" N GLU K2876 " --> pdb=" O GLN K2872 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLN K2877 " --> pdb=" O ALA K2873 " (cutoff:3.500A) Processing helix chain 'K' and resid 2916 through 2933 removed outlier: 3.912A pdb=" N LYS K2922 " --> pdb=" O ARG K2918 " (cutoff:3.500A) Processing helix chain 'K' and resid 2957 through 2978 Processing helix chain 'K' and resid 3000 through 3004 Processing helix chain 'K' and resid 3010 through 3018 Processing helix chain 'K' and resid 3033 through 3046 Processing helix chain 'K' and resid 3053 through 3062 Processing helix chain 'K' and resid 3147 through 3166 Processing helix chain 'K' and resid 3174 through 3193 Processing helix chain 'K' and resid 3203 through 3217 Processing helix chain 'K' and resid 3226 through 3237 Processing helix chain 'K' and resid 3279 through 3288 Processing helix chain 'K' and resid 3293 through 3307 removed outlier: 3.579A pdb=" N UNK K3304 " --> pdb=" O UNK K3300 " (cutoff:3.500A) Processing helix chain 'K' and resid 3321 through 3335 removed outlier: 3.509A pdb=" N UNK K3327 " --> pdb=" O UNK K3323 " (cutoff:3.500A) Processing helix chain 'K' and resid 3347 through 3357 removed outlier: 3.596A pdb=" N UNK K3354 " --> pdb=" O UNK K3350 " (cutoff:3.500A) Processing helix chain 'K' and resid 3366 through 3385 removed outlier: 3.538A pdb=" N UNK K3373 " --> pdb=" O UNK K3369 " (cutoff:3.500A) Processing helix chain 'K' and resid 3413 through 3420 Processing helix chain 'K' and resid 3420 through 3427 Processing helix chain 'K' and resid 3429 through 3447 removed outlier: 3.702A pdb=" N GLU K3433 " --> pdb=" O ASN K3429 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N ARG K3437 " --> pdb=" O GLU K3433 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLU K3441 " --> pdb=" O ARG K3437 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ILE K3442 " --> pdb=" O MET K3438 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ILE K3444 " --> pdb=" O GLY K3440 " (cutoff:3.500A) Processing helix chain 'K' and resid 3510 through 3522 removed outlier: 3.510A pdb=" N UNK K3516 " --> pdb=" O UNK K3512 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N UNK K3522 " --> pdb=" O UNK K3518 " (cutoff:3.500A) Processing helix chain 'K' and resid 3535 through 3542 removed outlier: 3.670A pdb=" N UNK K3540 " --> pdb=" O UNK K3536 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N UNK K3542 " --> pdb=" O UNK K3538 " (cutoff:3.500A) Processing helix chain 'K' and resid 3549 through 3555 Processing helix chain 'K' and resid 3565 through 3574 removed outlier: 3.549A pdb=" N UNK K3572 " --> pdb=" O UNK K3568 " (cutoff:3.500A) Processing helix chain 'K' and resid 3589 through 3606 Processing helix chain 'K' and resid 3627 through 3632 removed outlier: 3.587A pdb=" N ALA K3630 " --> pdb=" O ALA K3627 " (cutoff:3.500A) Processing helix chain 'K' and resid 3641 through 3655 removed outlier: 3.571A pdb=" N MET K3648 " --> pdb=" O ARG K3644 " (cutoff:3.500A) removed outlier: 4.130A pdb=" N ALA K3655 " --> pdb=" O GLU K3651 " (cutoff:3.500A) Processing helix chain 'K' and resid 3664 through 3674 removed outlier: 3.776A pdb=" N MET K3669 " --> pdb=" O PHE K3665 " (cutoff:3.500A) removed outlier: 4.676A pdb=" N ILE K3670 " --> pdb=" O GLU K3666 " (cutoff:3.500A) Processing helix chain 'K' and resid 3692 through 3707 removed outlier: 3.538A pdb=" N LEU K3697 " --> pdb=" O PRO K3693 " (cutoff:3.500A) Processing helix chain 'K' and resid 3715 through 3731 removed outlier: 3.573A pdb=" N ALA K3720 " --> pdb=" O TYR K3716 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N TYR K3721 " --> pdb=" O LEU K3717 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ASP K3723 " --> pdb=" O MET K3719 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N CYS K3729 " --> pdb=" O MET K3725 " (cutoff:3.500A) Processing helix chain 'K' and resid 3748 through 3764 removed outlier: 3.570A pdb=" N LEU K3758 " --> pdb=" O GLU K3754 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N LEU K3759 " --> pdb=" O LYS K3755 " (cutoff:3.500A) Processing helix chain 'K' and resid 3765 through 3768 Processing helix chain 'K' and resid 3769 through 3782 removed outlier: 3.822A pdb=" N LEU K3775 " --> pdb=" O ALA K3771 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N SER K3779 " --> pdb=" O LEU K3775 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N CYS K3781 " --> pdb=" O MET K3777 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N LYS K3782 " --> pdb=" O ILE K3778 " (cutoff:3.500A) Processing helix chain 'K' and resid 3786 through 3799 removed outlier: 3.537A pdb=" N THR K3792 " --> pdb=" O MET K3788 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N LEU K3795 " --> pdb=" O SER K3791 " (cutoff:3.500A) Processing helix chain 'K' and resid 3804 through 3819 removed outlier: 3.504A pdb=" N ASP K3813 " --> pdb=" O GLN K3809 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N TYR K3814 " --> pdb=" O LYS K3810 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N LEU K3815 " --> pdb=" O MET K3811 " (cutoff:3.500A) Processing helix chain 'K' and resid 3821 through 3833 Processing helix chain 'K' and resid 3838 through 3850 removed outlier: 3.617A pdb=" N ARG K3844 " --> pdb=" O ASN K3840 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ASN K3846 " --> pdb=" O PHE K3842 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N LYS K3847 " --> pdb=" O GLU K3843 " (cutoff:3.500A) Processing helix chain 'K' and resid 3872 through 3886 removed outlier: 3.629A pdb=" N LEU K3883 " --> pdb=" O LEU K3879 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N LEU K3886 " --> pdb=" O PHE K3882 " (cutoff:3.500A) Processing helix chain 'K' and resid 3893 through 3900 removed outlier: 3.802A pdb=" N TYR K3897 " --> pdb=" O ASP K3893 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N LEU K3898 " --> pdb=" O PHE K3894 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ARG K3899 " --> pdb=" O GLN K3895 " (cutoff:3.500A) Processing helix chain 'K' and resid 3909 through 3934 removed outlier: 3.955A pdb=" N TRP K3930 " --> pdb=" O SER K3926 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N TYR K3931 " --> pdb=" O ASP K3927 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N TYR K3932 " --> pdb=" O PHE K3928 " (cutoff:3.500A) removed outlier: 4.620A pdb=" N GLY K3934 " --> pdb=" O TRP K3930 " (cutoff:3.500A) Processing helix chain 'K' and resid 3939 through 3964 removed outlier: 3.608A pdb=" N SER K3947 " --> pdb=" O LYS K3943 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N VAL K3952 " --> pdb=" O LYS K3948 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N GLN K3955 " --> pdb=" O SER K3951 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N ILE K3964 " --> pdb=" O LEU K3960 " (cutoff:3.500A) Processing helix chain 'K' and resid 3968 through 3977 removed outlier: 3.589A pdb=" N GLN K3973 " --> pdb=" O THR K3969 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N SER K3974 " --> pdb=" O GLY K3970 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N HIS K3977 " --> pdb=" O GLN K3973 " (cutoff:3.500A) Processing helix chain 'K' and resid 3979 through 3999 removed outlier: 3.539A pdb=" N ALA K3983 " --> pdb=" O ARG K3979 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLY K3986 " --> pdb=" O ASP K3982 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N HIS K3993 " --> pdb=" O HIS K3989 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N MET K3995 " --> pdb=" O PHE K3991 " (cutoff:3.500A) removed outlier: 4.541A pdb=" N MET K3996 " --> pdb=" O ALA K3992 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALA K3999 " --> pdb=" O MET K3995 " (cutoff:3.500A) Processing helix chain 'K' and resid 4004 through 4026 removed outlier: 3.785A pdb=" N LEU K4008 " --> pdb=" O GLN K4004 " (cutoff:3.500A) Processing helix chain 'K' and resid 4033 through 4046 removed outlier: 3.522A pdb=" N MET K4039 " --> pdb=" O ILE K4035 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ASP K4041 " --> pdb=" O ARG K4037 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N MET K4042 " --> pdb=" O GLN K4038 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLU K4045 " --> pdb=" O ASP K4041 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N SER K4046 " --> pdb=" O MET K4042 " (cutoff:3.500A) Processing helix chain 'K' and resid 4046 through 4069 removed outlier: 3.552A pdb=" N GLU K4051 " --> pdb=" O SER K4047 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N MET K4052 " --> pdb=" O SER K4048 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N PHE K4056 " --> pdb=" O MET K4052 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ASP K4058 " --> pdb=" O LEU K4054 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N MET K4059 " --> pdb=" O LYS K4055 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N PHE K4060 " --> pdb=" O PHE K4056 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LEU K4061 " --> pdb=" O PHE K4057 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ASP K4065 " --> pdb=" O LEU K4061 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N SER K4069 " --> pdb=" O ASP K4065 " (cutoff:3.500A) Processing helix chain 'K' and resid 4070 through 4074 removed outlier: 3.609A pdb=" N ASP K4074 " --> pdb=" O ALA K4071 " (cutoff:3.500A) Processing helix chain 'K' and resid 4124 through 4126 No H-bonds generated for 'chain 'K' and resid 4124 through 4126' Processing helix chain 'K' and resid 4127 through 4149 removed outlier: 3.513A pdb=" N ALA K4131 " --> pdb=" O PHE K4127 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N PHE K4136 " --> pdb=" O ARG K4132 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N ASN K4137 " --> pdb=" O ASP K4133 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ALA K4139 " --> pdb=" O GLY K4135 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N LEU K4145 " --> pdb=" O LEU K4141 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N GLU K4147 " --> pdb=" O THR K4143 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N VAL K4149 " --> pdb=" O LEU K4145 " (cutoff:3.500A) Processing helix chain 'K' and resid 4152 through 4162 removed outlier: 3.889A pdb=" N ASN K4157 " --> pdb=" O PRO K4153 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N PHE K4158 " --> pdb=" O ARG K4154 " (cutoff:3.500A) Processing helix chain 'K' and resid 4162 through 4169 removed outlier: 3.591A pdb=" N TYR K4168 " --> pdb=" O SER K4164 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N PHE K4169 " --> pdb=" O ILE K4165 " (cutoff:3.500A) Processing helix chain 'K' and resid 4193 through 4201 removed outlier: 3.877A pdb=" N GLN K4199 " --> pdb=" O THR K4195 " (cutoff:3.500A) Processing helix chain 'K' and resid 4202 through 4219 removed outlier: 3.544A pdb=" N SER K4208 " --> pdb=" O GLN K4204 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N ARG K4210 " --> pdb=" O LYS K4206 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N ASN K4218 " --> pdb=" O PHE K4214 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N GLU K4219 " --> pdb=" O ASP K4215 " (cutoff:3.500A) Processing helix chain 'K' and resid 4222 through 4245 removed outlier: 4.161A pdb=" N MET K4226 " --> pdb=" O GLU K4222 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N PHE K4229 " --> pdb=" O LYS K4225 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLU K4239 " --> pdb=" O ASP K4235 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N MET K4240 " --> pdb=" O THR K4236 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N GLN K4241 " --> pdb=" O ILE K4237 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N ILE K4242 " --> pdb=" O PHE K4238 " (cutoff:3.500A) Processing helix chain 'K' and resid 4318 through 4333 Processing helix chain 'K' and resid 4544 through 4556 Processing helix chain 'K' and resid 4556 through 4576 Processing helix chain 'K' and resid 4636 through 4661 removed outlier: 3.528A pdb=" N LEU K4641 " --> pdb=" O MET K4637 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N ARG K4642 " --> pdb=" O GLU K4638 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N LEU K4646 " --> pdb=" O ARG K4642 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ALA K4652 " --> pdb=" O HIS K4648 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N ILE K4656 " --> pdb=" O ALA K4652 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ILE K4657 " --> pdb=" O PHE K4653 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N CYS K4661 " --> pdb=" O ILE K4657 " (cutoff:3.500A) Processing helix chain 'K' and resid 4663 through 4681 removed outlier: 3.685A pdb=" N LYS K4678 " --> pdb=" O GLU K4674 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N LEU K4679 " --> pdb=" O LEU K4675 " (cutoff:3.500A) Processing helix chain 'K' and resid 4694 through 4699 removed outlier: 3.716A pdb=" N GLN K4698 " --> pdb=" O ASP K4694 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N TRP K4699 " --> pdb=" O VAL K4695 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 4694 through 4699' Processing helix chain 'K' and resid 4717 through 4726 removed outlier: 3.556A pdb=" N LYS K4721 " --> pdb=" O PHE K4717 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N VAL K4722 " --> pdb=" O VAL K4718 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N LEU K4723 " --> pdb=" O LYS K4719 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ASP K4724 " --> pdb=" O ARG K4720 " (cutoff:3.500A) Processing helix chain 'K' and resid 4731 through 4737 Processing helix chain 'K' and resid 4770 through 4782 removed outlier: 3.881A pdb=" N TRP K4776 " --> pdb=" O LYS K4772 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N PHE K4782 " --> pdb=" O PHE K4778 " (cutoff:3.500A) Processing helix chain 'K' and resid 4786 through 4799 removed outlier: 3.657A pdb=" N LEU K4790 " --> pdb=" O SER K4786 " (cutoff:3.500A) Processing helix chain 'K' and resid 4803 through 4811 Processing helix chain 'K' and resid 4812 through 4818 removed outlier: 3.990A pdb=" N VAL K4818 " --> pdb=" O ILE K4814 " (cutoff:3.500A) Processing helix chain 'K' and resid 4818 through 4831 removed outlier: 3.622A pdb=" N ARG K4822 " --> pdb=" O VAL K4818 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N ILE K4824 " --> pdb=" O THR K4820 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N VAL K4828 " --> pdb=" O ILE K4824 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ASN K4831 " --> pdb=" O SER K4827 " (cutoff:3.500A) Processing helix chain 'K' and resid 4831 through 4856 removed outlier: 3.533A pdb=" N MET K4837 " --> pdb=" O LYS K4833 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N VAL K4851 " --> pdb=" O TYR K4847 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N VAL K4852 " --> pdb=" O LEU K4848 " (cutoff:3.500A) Processing helix chain 'K' and resid 4857 through 4861 removed outlier: 3.698A pdb=" N PHE K4860 " --> pdb=" O PHE K4857 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N TYR K4861 " --> pdb=" O ARG K4858 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 4857 through 4861' Processing helix chain 'K' and resid 4876 through 4891 removed outlier: 4.172A pdb=" N VAL K4889 " --> pdb=" O MET K4885 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ARG K4890 " --> pdb=" O TYR K4886 " (cutoff:3.500A) Processing helix chain 'K' and resid 4894 through 4899 removed outlier: 3.994A pdb=" N GLU K4898 " --> pdb=" O GLY K4894 " (cutoff:3.500A) Processing helix chain 'K' and resid 4907 through 4923 removed outlier: 3.514A pdb=" N ARG K4911 " --> pdb=" O TYR K4907 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N VAL K4912 " --> pdb=" O GLU K4908 " (cutoff:3.500A) Processing helix chain 'K' and resid 4925 through 4953 removed outlier: 3.544A pdb=" N ILE K4930 " --> pdb=" O LEU K4926 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ILE K4934 " --> pdb=" O ILE K4930 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ILE K4935 " --> pdb=" O GLN K4931 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N VAL K4948 " --> pdb=" O GLN K4944 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N ARG K4949 " --> pdb=" O GLN K4945 " (cutoff:3.500A) Processing helix chain 'K' and resid 4972 through 4979 Processing helix chain 'K' and resid 4984 through 4996 removed outlier: 3.635A pdb=" N LEU K4990 " --> pdb=" O TYR K4986 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N LYS K4996 " --> pdb=" O TYR K4992 " (cutoff:3.500A) Processing helix chain 'K' and resid 4997 through 5001 removed outlier: 3.658A pdb=" N GLU K5000 " --> pdb=" O ASP K4997 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N HIS K5001 " --> pdb=" O GLU K4998 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 4997 through 5001' Processing helix chain 'K' and resid 5004 through 5014 removed outlier: 3.789A pdb=" N GLU K5014 " --> pdb=" O LYS K5010 " (cutoff:3.500A) Processing helix chain 'K' and resid 5025 through 5030 removed outlier: 3.542A pdb=" N TYR K5030 " --> pdb=" O PHE K5026 " (cutoff:3.500A) Processing helix chain 'L' and resid 6 through 21 Processing helix chain 'L' and resid 29 through 41 Processing helix chain 'L' and resid 45 through 56 Processing helix chain 'L' and resid 65 through 74 Processing helix chain 'L' and resid 76 through 91 removed outlier: 4.103A pdb=" N ARG L 91 " --> pdb=" O ARG L 87 " (cutoff:3.500A) Processing helix chain 'L' and resid 102 through 113 Processing helix chain 'L' and resid 118 through 129 Processing helix chain 'L' and resid 138 through 148 Processing sheet with id=AA1, first strand: chain 'A' and resid 3 through 6 removed outlier: 4.126A pdb=" N GLU A 3 " --> pdb=" O THR A 75 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N THR A 75 " --> pdb=" O GLU A 3 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ASP A 37 " --> pdb=" O GLY A 28 " (cutoff:3.500A) removed outlier: 6.270A pdb=" N LEU A 30 " --> pdb=" O LYS A 35 " (cutoff:3.500A) removed outlier: 6.337A pdb=" N LYS A 35 " --> pdb=" O LEU A 30 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 46 through 49 removed outlier: 6.855A pdb=" N VAL A 23 " --> pdb=" O LEU A 104 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 48 through 51 removed outlier: 3.623A pdb=" N CYS B 36 " --> pdb=" O GLU B 50 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ALA B 26 " --> pdb=" O LEU B 33 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N LEU B 37 " --> pdb=" O LEU B 22 " (cutoff:3.500A) removed outlier: 5.768A pdb=" N LEU B 22 " --> pdb=" O LEU B 37 " (cutoff:3.500A) removed outlier: 6.649A pdb=" N GLU B 19 " --> pdb=" O ILE B 205 " (cutoff:3.500A) removed outlier: 6.725A pdb=" N ALA B 106 " --> pdb=" O SER B 72 " (cutoff:3.500A) removed outlier: 4.584A pdb=" N SER B 72 " --> pdb=" O ALA B 106 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N LEU B 108 " --> pdb=" O GLU B 70 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 117 through 121 removed outlier: 3.570A pdb=" N TYR B 117 " --> pdb=" O GLN B 138 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N ASP B 134 " --> pdb=" O LEU B 121 " (cutoff:3.500A) removed outlier: 4.386A pdb=" N VAL B 135 " --> pdb=" O VAL B 191 " (cutoff:3.500A) removed outlier: 7.614A pdb=" N VAL B 191 " --> pdb=" O VAL B 135 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ASP B 192 " --> pdb=" O HIS B 181 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 219 through 220 Processing sheet with id=AA6, first strand: chain 'B' and resid 222 through 223 Processing sheet with id=AA7, first strand: chain 'B' and resid 230 through 233 Processing sheet with id=AA8, first strand: chain 'B' and resid 290 through 294 removed outlier: 3.662A pdb=" N ALA B 292 " --> pdb=" O VAL B 300 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N VAL B 300 " --> pdb=" O ALA B 292 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ILE B 294 " --> pdb=" O GLY B 298 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 314 through 317 Processing sheet with id=AB1, first strand: chain 'B' and resid 608 through 609 Processing sheet with id=AB2, first strand: chain 'B' and resid 634 through 639 removed outlier: 3.697A pdb=" N GLN B 634 " --> pdb=" O HIS B1640 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'B' and resid 727 through 729 removed outlier: 3.524A pdb=" N GLY B 715 " --> pdb=" O TRP B 722 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N VAL B 684 " --> pdb=" O PHE B 716 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL B 781 " --> pdb=" O ILE B 644 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N THR B 642 " --> pdb=" O PHE B 783 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'B' and resid 809 through 810 removed outlier: 3.583A pdb=" N ALA B 809 " --> pdb=" O LYS B 661 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL B 668 " --> pdb=" O ASP B 742 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N ASP B 742 " --> pdb=" O VAL B 668 " (cutoff:3.500A) removed outlier: 4.867A pdb=" N PHE B 757 " --> pdb=" O VAL B 764 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N VAL B 767 " --> pdb=" O THR B1475 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'B' and resid 809 through 810 removed outlier: 3.583A pdb=" N ALA B 809 " --> pdb=" O LYS B 661 " (cutoff:3.500A) removed outlier: 7.042A pdb=" N LYS B 788 " --> pdb=" O ASP B 669 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N ALA B1627 " --> pdb=" O ARG B1618 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N GLN B1629 " --> pdb=" O GLU B1616 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N GLU B1616 " --> pdb=" O GLN B1629 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'B' and resid 830 through 832 Processing sheet with id=AB7, first strand: chain 'B' and resid 1137 through 1138 removed outlier: 3.637A pdb=" N VAL B1123 " --> pdb=" O TRP B1132 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ALA B1077 " --> pdb=" O PRO B1190 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N LEU B1194 " --> pdb=" O ARG B1073 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N ARG B1073 " --> pdb=" O LEU B1194 " (cutoff:3.500A) removed outlier: 4.731A pdb=" N ILE B1074 " --> pdb=" O SER B1239 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'B' and resid 1167 through 1168 removed outlier: 4.242A pdb=" N ASP B1147 " --> pdb=" O ALA B1094 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N PHE B1092 " --> pdb=" O VAL B1149 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N TRP B1088 " --> pdb=" O ILE B1153 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ASN B1203 " --> pdb=" O GLU B1091 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'B' and resid 1167 through 1168 removed outlier: 4.242A pdb=" N ASP B1147 " --> pdb=" O ALA B1094 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N PHE B1092 " --> pdb=" O VAL B1149 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N TRP B1088 " --> pdb=" O ILE B1153 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N GLU B1224 " --> pdb=" O ARG B1087 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'B' and resid 1159 through 1160 removed outlier: 3.681A pdb=" N PHE B1179 " --> pdb=" O ILE B1160 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'B' and resid 1244 through 1246 removed outlier: 3.837A pdb=" N LEU B1600 " --> pdb=" O PHE B1288 " (cutoff:3.500A) removed outlier: 6.295A pdb=" N PHE B1288 " --> pdb=" O LEU B1600 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N LEU B1287 " --> pdb=" O VAL B1554 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N VAL B1554 " --> pdb=" O LEU B1287 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LEU B1289 " --> pdb=" O VAL B1552 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N VAL B1450 " --> pdb=" O VAL B1495 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'B' and resid 1255 through 1260 removed outlier: 3.847A pdb=" N GLU B1256 " --> pdb=" O THR B1273 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'B' and resid 1534 through 1540 removed outlier: 3.687A pdb=" N LYS B1534 " --> pdb=" O ALA B1531 " (cutoff:3.500A) removed outlier: 7.217A pdb=" N PHE B1529 " --> pdb=" O SER B1536 " (cutoff:3.500A) removed outlier: 6.762A pdb=" N THR B1538 " --> pdb=" O MET B1527 " (cutoff:3.500A) removed outlier: 6.909A pdb=" N MET B1527 " --> pdb=" O THR B1538 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N MET B1573 " --> pdb=" O THR B1432 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N TYR B1434 " --> pdb=" O MET B1573 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'B' and resid 1734 through 1737 removed outlier: 6.566A pdb=" N TYR B1734 " --> pdb=" O TYR B2143 " (cutoff:3.500A) removed outlier: 7.737A pdb=" N ILE B2145 " --> pdb=" O TYR B1734 " (cutoff:3.500A) removed outlier: 6.977A pdb=" N VAL B1736 " --> pdb=" O ILE B2145 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC5 Processing sheet with id=AC6, first strand: chain 'B' and resid 1778 through 1779 Processing sheet with id=AC7, first strand: chain 'B' and resid 2341 through 2342 Processing sheet with id=AC8, first strand: chain 'B' and resid 2776 through 2777 removed outlier: 6.823A pdb=" N SER B2776 " --> pdb=" O HIS B2788 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC8 Processing sheet with id=AC9, first strand: chain 'B' and resid 2822 through 2825 removed outlier: 3.561A pdb=" N GLU B2824 " --> pdb=" O ALA B2936 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'B' and resid 4176 through 4178 Processing sheet with id=AD2, first strand: chain 'D' and resid 3 through 6 removed outlier: 4.126A pdb=" N GLU D 3 " --> pdb=" O THR D 75 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N THR D 75 " --> pdb=" O GLU D 3 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ASP D 37 " --> pdb=" O GLY D 28 " (cutoff:3.500A) removed outlier: 6.270A pdb=" N LEU D 30 " --> pdb=" O LYS D 35 " (cutoff:3.500A) removed outlier: 6.337A pdb=" N LYS D 35 " --> pdb=" O LEU D 30 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'D' and resid 46 through 49 removed outlier: 6.855A pdb=" N VAL D 23 " --> pdb=" O LEU D 104 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'E' and resid 48 through 51 removed outlier: 3.623A pdb=" N CYS E 36 " --> pdb=" O GLU E 50 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ALA E 26 " --> pdb=" O LEU E 33 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N LEU E 37 " --> pdb=" O LEU E 22 " (cutoff:3.500A) removed outlier: 5.768A pdb=" N LEU E 22 " --> pdb=" O LEU E 37 " (cutoff:3.500A) removed outlier: 6.649A pdb=" N GLU E 19 " --> pdb=" O ILE E 205 " (cutoff:3.500A) removed outlier: 6.725A pdb=" N ALA E 106 " --> pdb=" O SER E 72 " (cutoff:3.500A) removed outlier: 4.584A pdb=" N SER E 72 " --> pdb=" O ALA E 106 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N LEU E 108 " --> pdb=" O GLU E 70 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'E' and resid 117 through 121 removed outlier: 3.570A pdb=" N TYR E 117 " --> pdb=" O GLN E 138 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N ASP E 134 " --> pdb=" O LEU E 121 " (cutoff:3.500A) removed outlier: 4.386A pdb=" N VAL E 135 " --> pdb=" O VAL E 191 " (cutoff:3.500A) removed outlier: 7.614A pdb=" N VAL E 191 " --> pdb=" O VAL E 135 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ASP E 192 " --> pdb=" O HIS E 181 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'E' and resid 219 through 220 Processing sheet with id=AD7, first strand: chain 'E' and resid 222 through 223 Processing sheet with id=AD8, first strand: chain 'E' and resid 230 through 233 Processing sheet with id=AD9, first strand: chain 'E' and resid 290 through 294 removed outlier: 3.662A pdb=" N ALA E 292 " --> pdb=" O VAL E 300 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N VAL E 300 " --> pdb=" O ALA E 292 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ILE E 294 " --> pdb=" O GLY E 298 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'E' and resid 314 through 317 Processing sheet with id=AE2, first strand: chain 'E' and resid 608 through 609 Processing sheet with id=AE3, first strand: chain 'E' and resid 634 through 639 removed outlier: 3.697A pdb=" N GLN E 634 " --> pdb=" O HIS E1640 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'E' and resid 727 through 729 removed outlier: 3.524A pdb=" N GLY E 715 " --> pdb=" O TRP E 722 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N VAL E 684 " --> pdb=" O PHE E 716 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL E 781 " --> pdb=" O ILE E 644 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N THR E 642 " --> pdb=" O PHE E 783 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'E' and resid 809 through 810 removed outlier: 3.583A pdb=" N ALA E 809 " --> pdb=" O LYS E 661 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL E 668 " --> pdb=" O ASP E 742 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N ASP E 742 " --> pdb=" O VAL E 668 " (cutoff:3.500A) removed outlier: 4.867A pdb=" N PHE E 757 " --> pdb=" O VAL E 764 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N VAL E 767 " --> pdb=" O THR E1475 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'E' and resid 809 through 810 removed outlier: 3.583A pdb=" N ALA E 809 " --> pdb=" O LYS E 661 " (cutoff:3.500A) removed outlier: 7.042A pdb=" N LYS E 788 " --> pdb=" O ASP E 669 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N ALA E1627 " --> pdb=" O ARG E1618 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N GLN E1629 " --> pdb=" O GLU E1616 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N GLU E1616 " --> pdb=" O GLN E1629 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'E' and resid 830 through 832 Processing sheet with id=AE8, first strand: chain 'E' and resid 1137 through 1138 removed outlier: 3.637A pdb=" N VAL E1123 " --> pdb=" O TRP E1132 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ALA E1077 " --> pdb=" O PRO E1190 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N LEU E1194 " --> pdb=" O ARG E1073 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N ARG E1073 " --> pdb=" O LEU E1194 " (cutoff:3.500A) removed outlier: 4.731A pdb=" N ILE E1074 " --> pdb=" O SER E1239 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'E' and resid 1167 through 1168 removed outlier: 4.242A pdb=" N ASP E1147 " --> pdb=" O ALA E1094 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N PHE E1092 " --> pdb=" O VAL E1149 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N TRP E1088 " --> pdb=" O ILE E1153 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ASN E1203 " --> pdb=" O GLU E1091 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'E' and resid 1167 through 1168 removed outlier: 4.242A pdb=" N ASP E1147 " --> pdb=" O ALA E1094 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N PHE E1092 " --> pdb=" O VAL E1149 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N TRP E1088 " --> pdb=" O ILE E1153 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N GLU E1224 " --> pdb=" O ARG E1087 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'E' and resid 1159 through 1160 removed outlier: 3.681A pdb=" N PHE E1179 " --> pdb=" O ILE E1160 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'E' and resid 1244 through 1246 removed outlier: 3.837A pdb=" N LEU E1600 " --> pdb=" O PHE E1288 " (cutoff:3.500A) removed outlier: 6.295A pdb=" N PHE E1288 " --> pdb=" O LEU E1600 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N LEU E1287 " --> pdb=" O VAL E1554 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N VAL E1554 " --> pdb=" O LEU E1287 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LEU E1289 " --> pdb=" O VAL E1552 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N VAL E1450 " --> pdb=" O VAL E1495 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'E' and resid 1255 through 1260 removed outlier: 3.847A pdb=" N GLU E1256 " --> pdb=" O THR E1273 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'E' and resid 1534 through 1540 removed outlier: 3.687A pdb=" N LYS E1534 " --> pdb=" O ALA E1531 " (cutoff:3.500A) removed outlier: 7.217A pdb=" N PHE E1529 " --> pdb=" O SER E1536 " (cutoff:3.500A) removed outlier: 6.762A pdb=" N THR E1538 " --> pdb=" O MET E1527 " (cutoff:3.500A) removed outlier: 6.909A pdb=" N MET E1527 " --> pdb=" O THR E1538 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N MET E1573 " --> pdb=" O THR E1432 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N TYR E1434 " --> pdb=" O MET E1573 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'E' and resid 1734 through 1737 removed outlier: 6.566A pdb=" N TYR E1734 " --> pdb=" O TYR E2143 " (cutoff:3.500A) removed outlier: 7.737A pdb=" N ILE E2145 " --> pdb=" O TYR E1734 " (cutoff:3.500A) removed outlier: 6.977A pdb=" N VAL E1736 " --> pdb=" O ILE E2145 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF6 Processing sheet with id=AF7, first strand: chain 'E' and resid 1778 through 1779 Processing sheet with id=AF8, first strand: chain 'E' and resid 2341 through 2342 Processing sheet with id=AF9, first strand: chain 'E' and resid 2776 through 2777 removed outlier: 6.823A pdb=" N SER E2776 " --> pdb=" O HIS E2788 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF9 Processing sheet with id=AG1, first strand: chain 'E' and resid 2822 through 2825 removed outlier: 3.561A pdb=" N GLU E2824 " --> pdb=" O ALA E2936 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'E' and resid 4176 through 4178 Processing sheet with id=AG3, first strand: chain 'G' and resid 3 through 6 removed outlier: 4.126A pdb=" N GLU G 3 " --> pdb=" O THR G 75 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N THR G 75 " --> pdb=" O GLU G 3 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ASP G 37 " --> pdb=" O GLY G 28 " (cutoff:3.500A) removed outlier: 6.270A pdb=" N LEU G 30 " --> pdb=" O LYS G 35 " (cutoff:3.500A) removed outlier: 6.337A pdb=" N LYS G 35 " --> pdb=" O LEU G 30 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'G' and resid 46 through 49 removed outlier: 6.855A pdb=" N VAL G 23 " --> pdb=" O LEU G 104 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'H' and resid 48 through 51 removed outlier: 3.623A pdb=" N CYS H 36 " --> pdb=" O GLU H 50 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ALA H 26 " --> pdb=" O LEU H 33 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N LEU H 37 " --> pdb=" O LEU H 22 " (cutoff:3.500A) removed outlier: 5.768A pdb=" N LEU H 22 " --> pdb=" O LEU H 37 " (cutoff:3.500A) removed outlier: 6.649A pdb=" N GLU H 19 " --> pdb=" O ILE H 205 " (cutoff:3.500A) removed outlier: 6.725A pdb=" N ALA H 106 " --> pdb=" O SER H 72 " (cutoff:3.500A) removed outlier: 4.584A pdb=" N SER H 72 " --> pdb=" O ALA H 106 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N LEU H 108 " --> pdb=" O GLU H 70 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'H' and resid 117 through 121 removed outlier: 3.570A pdb=" N TYR H 117 " --> pdb=" O GLN H 138 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N ASP H 134 " --> pdb=" O LEU H 121 " (cutoff:3.500A) removed outlier: 4.386A pdb=" N VAL H 135 " --> pdb=" O VAL H 191 " (cutoff:3.500A) removed outlier: 7.614A pdb=" N VAL H 191 " --> pdb=" O VAL H 135 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ASP H 192 " --> pdb=" O HIS H 181 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'H' and resid 219 through 220 Processing sheet with id=AG8, first strand: chain 'H' and resid 222 through 223 Processing sheet with id=AG9, first strand: chain 'H' and resid 230 through 233 Processing sheet with id=AH1, first strand: chain 'H' and resid 290 through 294 removed outlier: 3.662A pdb=" N ALA H 292 " --> pdb=" O VAL H 300 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N VAL H 300 " --> pdb=" O ALA H 292 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ILE H 294 " --> pdb=" O GLY H 298 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'H' and resid 314 through 317 Processing sheet with id=AH3, first strand: chain 'H' and resid 608 through 609 Processing sheet with id=AH4, first strand: chain 'H' and resid 634 through 639 removed outlier: 3.697A pdb=" N GLN H 634 " --> pdb=" O HIS H1640 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'H' and resid 727 through 729 removed outlier: 3.524A pdb=" N GLY H 715 " --> pdb=" O TRP H 722 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N VAL H 684 " --> pdb=" O PHE H 716 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL H 781 " --> pdb=" O ILE H 644 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N THR H 642 " --> pdb=" O PHE H 783 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'H' and resid 809 through 810 removed outlier: 3.583A pdb=" N ALA H 809 " --> pdb=" O LYS H 661 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL H 668 " --> pdb=" O ASP H 742 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N ASP H 742 " --> pdb=" O VAL H 668 " (cutoff:3.500A) removed outlier: 4.867A pdb=" N PHE H 757 " --> pdb=" O VAL H 764 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N VAL H 767 " --> pdb=" O THR H1475 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'H' and resid 809 through 810 removed outlier: 3.583A pdb=" N ALA H 809 " --> pdb=" O LYS H 661 " (cutoff:3.500A) removed outlier: 7.042A pdb=" N LYS H 788 " --> pdb=" O ASP H 669 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N ALA H1627 " --> pdb=" O ARG H1618 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N GLN H1629 " --> pdb=" O GLU H1616 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N GLU H1616 " --> pdb=" O GLN H1629 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'H' and resid 830 through 832 Processing sheet with id=AH9, first strand: chain 'H' and resid 1137 through 1138 removed outlier: 3.637A pdb=" N VAL H1123 " --> pdb=" O TRP H1132 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ALA H1077 " --> pdb=" O PRO H1190 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N LEU H1194 " --> pdb=" O ARG H1073 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N ARG H1073 " --> pdb=" O LEU H1194 " (cutoff:3.500A) removed outlier: 4.731A pdb=" N ILE H1074 " --> pdb=" O SER H1239 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'H' and resid 1167 through 1168 removed outlier: 4.242A pdb=" N ASP H1147 " --> pdb=" O ALA H1094 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N PHE H1092 " --> pdb=" O VAL H1149 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N TRP H1088 " --> pdb=" O ILE H1153 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ASN H1203 " --> pdb=" O GLU H1091 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'H' and resid 1167 through 1168 removed outlier: 4.242A pdb=" N ASP H1147 " --> pdb=" O ALA H1094 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N PHE H1092 " --> pdb=" O VAL H1149 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N TRP H1088 " --> pdb=" O ILE H1153 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N GLU H1224 " --> pdb=" O ARG H1087 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'H' and resid 1159 through 1160 removed outlier: 3.681A pdb=" N PHE H1179 " --> pdb=" O ILE H1160 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'H' and resid 1244 through 1246 removed outlier: 3.837A pdb=" N LEU H1600 " --> pdb=" O PHE H1288 " (cutoff:3.500A) removed outlier: 6.295A pdb=" N PHE H1288 " --> pdb=" O LEU H1600 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N LEU H1287 " --> pdb=" O VAL H1554 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N VAL H1554 " --> pdb=" O LEU H1287 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LEU H1289 " --> pdb=" O VAL H1552 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N VAL H1450 " --> pdb=" O VAL H1495 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'H' and resid 1255 through 1260 removed outlier: 3.847A pdb=" N GLU H1256 " --> pdb=" O THR H1273 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'H' and resid 1534 through 1540 removed outlier: 3.687A pdb=" N LYS H1534 " --> pdb=" O ALA H1531 " (cutoff:3.500A) removed outlier: 7.217A pdb=" N PHE H1529 " --> pdb=" O SER H1536 " (cutoff:3.500A) removed outlier: 6.762A pdb=" N THR H1538 " --> pdb=" O MET H1527 " (cutoff:3.500A) removed outlier: 6.909A pdb=" N MET H1527 " --> pdb=" O THR H1538 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N MET H1573 " --> pdb=" O THR H1432 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N TYR H1434 " --> pdb=" O MET H1573 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'H' and resid 1734 through 1737 removed outlier: 6.566A pdb=" N TYR H1734 " --> pdb=" O TYR H2143 " (cutoff:3.500A) removed outlier: 7.737A pdb=" N ILE H2145 " --> pdb=" O TYR H1734 " (cutoff:3.500A) removed outlier: 6.977A pdb=" N VAL H1736 " --> pdb=" O ILE H2145 " (cutoff:3.500A) No H-bonds generated for sheet with id=AI7 Processing sheet with id=AI8, first strand: chain 'H' and resid 1778 through 1779 Processing sheet with id=AI9, first strand: chain 'H' and resid 2341 through 2342 Processing sheet with id=AJ1, first strand: chain 'H' and resid 2776 through 2777 removed outlier: 6.823A pdb=" N SER H2776 " --> pdb=" O HIS H2788 " (cutoff:3.500A) No H-bonds generated for sheet with id=AJ1 Processing sheet with id=AJ2, first strand: chain 'H' and resid 2822 through 2825 removed outlier: 3.561A pdb=" N GLU H2824 " --> pdb=" O ALA H2936 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'H' and resid 4176 through 4178 Processing sheet with id=AJ4, first strand: chain 'J' and resid 3 through 6 removed outlier: 4.126A pdb=" N GLU J 3 " --> pdb=" O THR J 75 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N THR J 75 " --> pdb=" O GLU J 3 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ASP J 37 " --> pdb=" O GLY J 28 " (cutoff:3.500A) removed outlier: 6.270A pdb=" N LEU J 30 " --> pdb=" O LYS J 35 " (cutoff:3.500A) removed outlier: 6.337A pdb=" N LYS J 35 " --> pdb=" O LEU J 30 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'J' and resid 46 through 49 removed outlier: 6.855A pdb=" N VAL J 23 " --> pdb=" O LEU J 104 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'K' and resid 48 through 51 removed outlier: 3.623A pdb=" N CYS K 36 " --> pdb=" O GLU K 50 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ALA K 26 " --> pdb=" O LEU K 33 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N LEU K 37 " --> pdb=" O LEU K 22 " (cutoff:3.500A) removed outlier: 5.768A pdb=" N LEU K 22 " --> pdb=" O LEU K 37 " (cutoff:3.500A) removed outlier: 6.649A pdb=" N GLU K 19 " --> pdb=" O ILE K 205 " (cutoff:3.500A) removed outlier: 6.725A pdb=" N ALA K 106 " --> pdb=" O SER K 72 " (cutoff:3.500A) removed outlier: 4.584A pdb=" N SER K 72 " --> pdb=" O ALA K 106 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N LEU K 108 " --> pdb=" O GLU K 70 " (cutoff:3.500A) Processing sheet with id=AJ7, first strand: chain 'K' and resid 117 through 121 removed outlier: 3.570A pdb=" N TYR K 117 " --> pdb=" O GLN K 138 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N ASP K 134 " --> pdb=" O LEU K 121 " (cutoff:3.500A) removed outlier: 4.386A pdb=" N VAL K 135 " --> pdb=" O VAL K 191 " (cutoff:3.500A) removed outlier: 7.614A pdb=" N VAL K 191 " --> pdb=" O VAL K 135 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ASP K 192 " --> pdb=" O HIS K 181 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'K' and resid 219 through 220 Processing sheet with id=AJ9, first strand: chain 'K' and resid 222 through 223 Processing sheet with id=AK1, first strand: chain 'K' and resid 230 through 233 Processing sheet with id=AK2, first strand: chain 'K' and resid 290 through 294 removed outlier: 3.662A pdb=" N ALA K 292 " --> pdb=" O VAL K 300 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N VAL K 300 " --> pdb=" O ALA K 292 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ILE K 294 " --> pdb=" O GLY K 298 " (cutoff:3.500A) Processing sheet with id=AK3, first strand: chain 'K' and resid 314 through 317 Processing sheet with id=AK4, first strand: chain 'K' and resid 608 through 609 Processing sheet with id=AK5, first strand: chain 'K' and resid 634 through 639 removed outlier: 3.697A pdb=" N GLN K 634 " --> pdb=" O HIS K1640 " (cutoff:3.500A) Processing sheet with id=AK6, first strand: chain 'K' and resid 727 through 729 removed outlier: 3.524A pdb=" N GLY K 715 " --> pdb=" O TRP K 722 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N VAL K 684 " --> pdb=" O PHE K 716 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL K 781 " --> pdb=" O ILE K 644 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N THR K 642 " --> pdb=" O PHE K 783 " (cutoff:3.500A) Processing sheet with id=AK7, first strand: chain 'K' and resid 809 through 810 removed outlier: 3.583A pdb=" N ALA K 809 " --> pdb=" O LYS K 661 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL K 668 " --> pdb=" O ASP K 742 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N ASP K 742 " --> pdb=" O VAL K 668 " (cutoff:3.500A) removed outlier: 4.867A pdb=" N PHE K 757 " --> pdb=" O VAL K 764 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N VAL K 767 " --> pdb=" O THR K1475 " (cutoff:3.500A) Processing sheet with id=AK8, first strand: chain 'K' and resid 809 through 810 removed outlier: 3.583A pdb=" N ALA K 809 " --> pdb=" O LYS K 661 " (cutoff:3.500A) removed outlier: 7.042A pdb=" N LYS K 788 " --> pdb=" O ASP K 669 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N ALA K1627 " --> pdb=" O ARG K1618 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N GLN K1629 " --> pdb=" O GLU K1616 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N GLU K1616 " --> pdb=" O GLN K1629 " (cutoff:3.500A) Processing sheet with id=AK9, first strand: chain 'K' and resid 830 through 832 Processing sheet with id=AL1, first strand: chain 'K' and resid 1137 through 1138 removed outlier: 3.637A pdb=" N VAL K1123 " --> pdb=" O TRP K1132 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ALA K1077 " --> pdb=" O PRO K1190 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N LEU K1194 " --> pdb=" O ARG K1073 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N ARG K1073 " --> pdb=" O LEU K1194 " (cutoff:3.500A) removed outlier: 4.731A pdb=" N ILE K1074 " --> pdb=" O SER K1239 " (cutoff:3.500A) Processing sheet with id=AL2, first strand: chain 'K' and resid 1167 through 1168 removed outlier: 4.242A pdb=" N ASP K1147 " --> pdb=" O ALA K1094 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N PHE K1092 " --> pdb=" O VAL K1149 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N TRP K1088 " --> pdb=" O ILE K1153 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ASN K1203 " --> pdb=" O GLU K1091 " (cutoff:3.500A) Processing sheet with id=AL3, first strand: chain 'K' and resid 1167 through 1168 removed outlier: 4.242A pdb=" N ASP K1147 " --> pdb=" O ALA K1094 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N PHE K1092 " --> pdb=" O VAL K1149 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N TRP K1088 " --> pdb=" O ILE K1153 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N GLU K1224 " --> pdb=" O ARG K1087 " (cutoff:3.500A) Processing sheet with id=AL4, first strand: chain 'K' and resid 1159 through 1160 removed outlier: 3.681A pdb=" N PHE K1179 " --> pdb=" O ILE K1160 " (cutoff:3.500A) Processing sheet with id=AL5, first strand: chain 'K' and resid 1244 through 1246 removed outlier: 3.837A pdb=" N LEU K1600 " --> pdb=" O PHE K1288 " (cutoff:3.500A) removed outlier: 6.295A pdb=" N PHE K1288 " --> pdb=" O LEU K1600 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N LEU K1287 " --> pdb=" O VAL K1554 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N VAL K1554 " --> pdb=" O LEU K1287 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LEU K1289 " --> pdb=" O VAL K1552 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N VAL K1450 " --> pdb=" O VAL K1495 " (cutoff:3.500A) Processing sheet with id=AL6, first strand: chain 'K' and resid 1255 through 1260 removed outlier: 3.847A pdb=" N GLU K1256 " --> pdb=" O THR K1273 " (cutoff:3.500A) Processing sheet with id=AL7, first strand: chain 'K' and resid 1534 through 1540 removed outlier: 3.687A pdb=" N LYS K1534 " --> pdb=" O ALA K1531 " (cutoff:3.500A) removed outlier: 7.217A pdb=" N PHE K1529 " --> pdb=" O SER K1536 " (cutoff:3.500A) removed outlier: 6.762A pdb=" N THR K1538 " --> pdb=" O MET K1527 " (cutoff:3.500A) removed outlier: 6.909A pdb=" N MET K1527 " --> pdb=" O THR K1538 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N MET K1573 " --> pdb=" O THR K1432 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N TYR K1434 " --> pdb=" O MET K1573 " (cutoff:3.500A) Processing sheet with id=AL8, first strand: chain 'K' and resid 1734 through 1737 removed outlier: 6.566A pdb=" N TYR K1734 " --> pdb=" O TYR K2143 " (cutoff:3.500A) removed outlier: 7.737A pdb=" N ILE K2145 " --> pdb=" O TYR K1734 " (cutoff:3.500A) removed outlier: 6.977A pdb=" N VAL K1736 " --> pdb=" O ILE K2145 " (cutoff:3.500A) No H-bonds generated for sheet with id=AL8 Processing sheet with id=AL9, first strand: chain 'K' and resid 1778 through 1779 Processing sheet with id=AM1, first strand: chain 'K' and resid 2341 through 2342 Processing sheet with id=AM2, first strand: chain 'K' and resid 2776 through 2777 removed outlier: 6.823A pdb=" N SER K2776 " --> pdb=" O HIS K2788 " (cutoff:3.500A) No H-bonds generated for sheet with id=AM2 Processing sheet with id=AM3, first strand: chain 'K' and resid 2822 through 2825 removed outlier: 3.561A pdb=" N GLU K2824 " --> pdb=" O ALA K2936 " (cutoff:3.500A) Processing sheet with id=AM4, first strand: chain 'K' and resid 4176 through 4178 5848 hydrogen bonds defined for protein. 16800 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: 83.92 Time building geometry restraints manager: 32.67 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.34: 38032 1.34 - 1.46: 26412 1.46 - 1.58: 50904 1.58 - 1.69: 0 1.69 - 1.81: 1128 Bond restraints: 116476 Sorted by residual: bond pdb=" CA ALA H3627 " pdb=" C ALA H3627 " ideal model delta sigma weight residual 1.532 1.523 0.010 9.60e-03 1.09e+04 1.03e+00 bond pdb=" CA ALA K3627 " pdb=" C ALA K3627 " ideal model delta sigma weight residual 1.532 1.523 0.010 9.60e-03 1.09e+04 1.03e+00 bond pdb=" CA ALA E3627 " pdb=" C ALA E3627 " ideal model delta sigma weight residual 1.532 1.523 0.010 9.60e-03 1.09e+04 1.03e+00 bond pdb=" CA ALA B3627 " pdb=" C ALA B3627 " ideal model delta sigma weight residual 1.532 1.523 0.010 9.60e-03 1.09e+04 1.03e+00 bond pdb=" N GLU B2223 " pdb=" CA GLU B2223 " ideal model delta sigma weight residual 1.455 1.467 -0.012 1.27e-02 6.20e+03 9.66e-01 ... (remaining 116471 not shown) Histogram of bond angle deviations from ideal: 100.44 - 107.15: 3464 107.15 - 113.86: 65860 113.86 - 120.57: 46048 120.57 - 127.28: 42224 127.28 - 133.99: 1220 Bond angle restraints: 158816 Sorted by residual: angle pdb=" C TYR E 497 " pdb=" N THR E 498 " pdb=" CA THR E 498 " ideal model delta sigma weight residual 121.54 126.26 -4.72 1.91e+00 2.74e-01 6.12e+00 angle pdb=" C TYR B 497 " pdb=" N THR B 498 " pdb=" CA THR B 498 " ideal model delta sigma weight residual 121.54 126.26 -4.72 1.91e+00 2.74e-01 6.12e+00 angle pdb=" C TYR K 497 " pdb=" N THR K 498 " pdb=" CA THR K 498 " ideal model delta sigma weight residual 121.54 126.26 -4.72 1.91e+00 2.74e-01 6.12e+00 angle pdb=" C TYR H 497 " pdb=" N THR H 498 " pdb=" CA THR H 498 " ideal model delta sigma weight residual 121.54 126.26 -4.72 1.91e+00 2.74e-01 6.12e+00 angle pdb=" N GLU K2546 " pdb=" CA GLU K2546 " pdb=" CB GLU K2546 " ideal model delta sigma weight residual 113.65 110.29 3.36 1.47e+00 4.63e-01 5.24e+00 ... (remaining 158811 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.39: 66236 15.39 - 30.78: 1908 30.78 - 46.18: 460 46.18 - 61.57: 36 61.57 - 76.96: 12 Dihedral angle restraints: 68652 sinusoidal: 21800 harmonic: 46852 Sorted by residual: dihedral pdb=" CB MET B2199 " pdb=" CG MET B2199 " pdb=" SD MET B2199 " pdb=" CE MET B2199 " ideal model delta sinusoidal sigma weight residual 180.00 120.75 59.25 3 1.50e+01 4.44e-03 9.48e+00 dihedral pdb=" CB MET K2199 " pdb=" CG MET K2199 " pdb=" SD MET K2199 " pdb=" CE MET K2199 " ideal model delta sinusoidal sigma weight residual 180.00 120.75 59.25 3 1.50e+01 4.44e-03 9.48e+00 dihedral pdb=" CB MET E2199 " pdb=" CG MET E2199 " pdb=" SD MET E2199 " pdb=" CE MET E2199 " ideal model delta sinusoidal sigma weight residual 180.00 120.75 59.25 3 1.50e+01 4.44e-03 9.48e+00 ... (remaining 68649 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.026: 12053 0.026 - 0.051: 4687 0.051 - 0.077: 1224 0.077 - 0.103: 680 0.103 - 0.128: 260 Chirality restraints: 18904 Sorted by residual: chirality pdb=" CA ILE D 91 " pdb=" N ILE D 91 " pdb=" C ILE D 91 " pdb=" CB ILE D 91 " both_signs ideal model delta sigma weight residual False 2.43 2.56 -0.13 2.00e-01 2.50e+01 4.11e-01 chirality pdb=" CA ILE J 91 " pdb=" N ILE J 91 " pdb=" C ILE J 91 " pdb=" CB ILE J 91 " both_signs ideal model delta sigma weight residual False 2.43 2.56 -0.13 2.00e-01 2.50e+01 4.11e-01 chirality pdb=" CA ILE A 91 " pdb=" N ILE A 91 " pdb=" C ILE A 91 " pdb=" CB ILE A 91 " both_signs ideal model delta sigma weight residual False 2.43 2.56 -0.13 2.00e-01 2.50e+01 4.11e-01 ... (remaining 18901 not shown) Planarity restraints: 20480 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C LEU E2560 " 0.019 5.00e-02 4.00e+02 2.92e-02 1.37e+00 pdb=" N PRO E2561 " -0.051 5.00e-02 4.00e+02 pdb=" CA PRO E2561 " 0.015 5.00e-02 4.00e+02 pdb=" CD PRO E2561 " 0.017 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LEU K2560 " -0.019 5.00e-02 4.00e+02 2.92e-02 1.37e+00 pdb=" N PRO K2561 " 0.051 5.00e-02 4.00e+02 pdb=" CA PRO K2561 " -0.015 5.00e-02 4.00e+02 pdb=" CD PRO K2561 " -0.017 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LEU H2560 " -0.019 5.00e-02 4.00e+02 2.92e-02 1.37e+00 pdb=" N PRO H2561 " 0.051 5.00e-02 4.00e+02 pdb=" CA PRO H2561 " -0.015 5.00e-02 4.00e+02 pdb=" CD PRO H2561 " -0.017 5.00e-02 4.00e+02 ... (remaining 20477 not shown) Histogram of nonbonded interaction distances: 2.27 - 2.79: 30232 2.79 - 3.32: 101032 3.32 - 3.85: 173340 3.85 - 4.37: 196200 4.37 - 4.90: 342743 Nonbonded interactions: 843547 Sorted by model distance: nonbonded pdb=" OH TYR K2239 " pdb=" OE2 GLU L 68 " model vdw 2.266 2.440 nonbonded pdb=" OH TYR B2239 " pdb=" OE2 GLU C 68 " model vdw 2.266 2.440 nonbonded pdb=" OH TYR H2239 " pdb=" OE2 GLU I 68 " model vdw 2.266 2.440 nonbonded pdb=" OH TYR E2239 " pdb=" OE2 GLU F 68 " model vdw 2.266 2.440 nonbonded pdb=" ND2 ASN K 647 " pdb=" O ARG K 820 " model vdw 2.268 2.520 ... (remaining 843542 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'D' selection = chain 'G' selection = chain 'J' } ncs_group { reference = (chain 'B' and (resid 12 through 2745 or resid 2747 through 2749 or resid 2751 t \ hrough 2761 or resid 2763 through 2806 or resid 2808 through 2869 or resid 2871 \ through 2924 or resid 2926 through 5035 or resid 5101)) selection = (chain 'E' and (resid 12 through 2745 or resid 2747 through 2749 or resid 2751 t \ hrough 2761 or resid 2763 through 2806 or resid 2808 through 2869 or resid 2871 \ through 2924 or resid 2926 through 5035 or resid 5101)) selection = (chain 'H' and (resid 12 through 2745 or resid 2747 through 2749 or resid 2751 t \ hrough 2761 or resid 2763 through 2806 or resid 2808 through 2869 or resid 2871 \ through 2924 or resid 2926 through 5035 or resid 5101)) selection = (chain 'K' and (resid 12 through 2745 or resid 2747 through 2749 or resid 2751 t \ hrough 2761 or resid 2763 through 2806 or resid 2808 through 2869 or resid 2871 \ through 2924 or resid 2926 through 5035 or resid 5101)) } ncs_group { reference = chain 'C' selection = chain 'F' selection = chain 'I' selection = chain 'L' } 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=0.50 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 3.920 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.070 Extract box with map and model: 24.420 Check model and map are aligned: 1.250 Set scattering table: 0.760 Process input model: 322.430 Find NCS groups from input model: 6.060 Set up NCS constraints: 0.740 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.690 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 362.360 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6673 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 : 0.001 0.024 116476 Z= 0.079 Angle : 0.357 7.044 158816 Z= 0.200 Chirality : 0.034 0.128 18904 Planarity : 0.002 0.029 20480 Dihedral : 7.986 76.961 38180 Min Nonbonded Distance : 2.266 Molprobity Statistics. All-atom Clashscore : 3.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.39 % Favored : 98.61 % Rotamer: Outliers : 0.00 % Allowed : 1.81 % Favored : 98.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.72 (0.05), residues: 14468 helix: -3.12 (0.04), residues: 6464 sheet: -1.43 (0.12), residues: 1604 loop : -1.83 (0.07), residues: 6400 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.002 0.000 TRP B 260 HIS 0.002 0.000 HIS B3766 PHE 0.005 0.000 PHE K5019 TYR 0.004 0.000 TYR K3638 ARG 0.001 0.000 ARG K2360 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28936 Ramachandran restraints generated. 14468 Oldfield, 0 Emsley, 14468 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28936 Ramachandran restraints generated. 14468 Oldfield, 0 Emsley, 14468 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2892 residues out of total 12836 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2892 time to evaluate : 8.338 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 47 LYS cc_start: 0.7219 (mttt) cc_final: 0.6854 (mttp) REVERT: B 23 GLN cc_start: 0.7203 (mt0) cc_final: 0.5880 (mt0) REVERT: B 62 LEU cc_start: 0.7375 (mt) cc_final: 0.6668 (tt) REVERT: B 81 MET cc_start: 0.7375 (ttm) cc_final: 0.7082 (ttt) REVERT: B 261 ARG cc_start: 0.6637 (mtp85) cc_final: 0.6034 (ptm160) REVERT: B 356 TRP cc_start: 0.7433 (m100) cc_final: 0.7133 (m-90) REVERT: B 605 SER cc_start: 0.8781 (m) cc_final: 0.8559 (p) REVERT: B 616 SER cc_start: 0.8828 (p) cc_final: 0.8530 (t) REVERT: B 722 TRP cc_start: 0.7320 (m100) cc_final: 0.7040 (m-10) REVERT: B 802 PHE cc_start: 0.5590 (t80) cc_final: 0.5369 (t80) REVERT: B 829 TYR cc_start: 0.7844 (p90) cc_final: 0.7194 (p90) REVERT: B 961 MET cc_start: 0.2138 (mtm) cc_final: 0.1635 (tmm) REVERT: B 1648 MET cc_start: 0.7328 (ptp) cc_final: 0.7080 (ptt) REVERT: B 1699 GLU cc_start: 0.7392 (mt-10) cc_final: 0.7062 (tt0) REVERT: B 1987 MET cc_start: 0.7282 (mtp) cc_final: 0.5962 (mmt) REVERT: B 2030 GLN cc_start: 0.6936 (tp40) cc_final: 0.6710 (mm-40) REVERT: B 2179 MET cc_start: 0.7927 (tpp) cc_final: 0.6990 (ttt) REVERT: B 2253 ASP cc_start: 0.7917 (t0) cc_final: 0.7486 (t0) REVERT: B 2324 TRP cc_start: 0.6788 (p-90) cc_final: 0.6051 (p-90) REVERT: B 2583 MET cc_start: 0.4069 (mmt) cc_final: 0.3325 (ttp) REVERT: B 2622 HIS cc_start: 0.7003 (p90) cc_final: 0.6476 (p90) REVERT: B 3727 LYS cc_start: 0.7838 (mtpt) cc_final: 0.7369 (mmtt) REVERT: B 3779 SER cc_start: 0.8933 (p) cc_final: 0.8696 (t) REVERT: B 3855 ASN cc_start: 0.7086 (t0) cc_final: 0.6750 (t0) REVERT: B 3928 PHE cc_start: 0.7594 (t80) cc_final: 0.7007 (t80) REVERT: B 4001 ASP cc_start: 0.7247 (t70) cc_final: 0.6487 (t70) REVERT: B 4877 MET cc_start: 0.7846 (tpt) cc_final: 0.7463 (tpp) REVERT: B 5000 GLU cc_start: 0.7325 (mm-30) cc_final: 0.6814 (mm-30) REVERT: D 47 LYS cc_start: 0.7253 (mttt) cc_final: 0.6906 (mttp) REVERT: E 23 GLN cc_start: 0.7221 (mt0) cc_final: 0.5895 (mt0) REVERT: E 62 LEU cc_start: 0.7365 (mt) cc_final: 0.6682 (tt) REVERT: E 81 MET cc_start: 0.7406 (ttm) cc_final: 0.7106 (ttt) REVERT: E 123 THR cc_start: 0.8672 (t) cc_final: 0.8418 (p) REVERT: E 246 TYR cc_start: 0.6698 (m-80) cc_final: 0.6099 (m-80) REVERT: E 261 ARG cc_start: 0.6651 (mtp85) cc_final: 0.6029 (ptm160) REVERT: E 356 TRP cc_start: 0.7443 (m100) cc_final: 0.7131 (m-90) REVERT: E 605 SER cc_start: 0.8793 (m) cc_final: 0.8544 (p) REVERT: E 616 SER cc_start: 0.8853 (p) cc_final: 0.8576 (t) REVERT: E 722 TRP cc_start: 0.7302 (m100) cc_final: 0.7057 (m-10) REVERT: E 802 PHE cc_start: 0.5602 (t80) cc_final: 0.5360 (t80) REVERT: E 829 TYR cc_start: 0.7864 (p90) cc_final: 0.7164 (p90) REVERT: E 961 MET cc_start: 0.2089 (mtm) cc_final: 0.1657 (tmm) REVERT: E 1648 MET cc_start: 0.7329 (ptp) cc_final: 0.7071 (ptt) REVERT: E 1699 GLU cc_start: 0.7398 (mt-10) cc_final: 0.7079 (tt0) REVERT: E 1987 MET cc_start: 0.7268 (mtp) cc_final: 0.5976 (mmt) REVERT: E 2030 GLN cc_start: 0.6950 (tp40) cc_final: 0.6733 (mm-40) REVERT: E 2119 ARG cc_start: 0.7876 (ttm-80) cc_final: 0.7553 (ttm-80) REVERT: E 2179 MET cc_start: 0.7896 (tpp) cc_final: 0.6960 (ttt) REVERT: E 2204 MET cc_start: 0.8429 (ttm) cc_final: 0.8198 (ttt) REVERT: E 2253 ASP cc_start: 0.7862 (t0) cc_final: 0.7442 (t0) REVERT: E 2324 TRP cc_start: 0.6780 (p-90) cc_final: 0.6073 (p-90) REVERT: E 2583 MET cc_start: 0.4018 (mmt) cc_final: 0.3306 (ttp) REVERT: E 2622 HIS cc_start: 0.7044 (p90) cc_final: 0.6520 (p90) REVERT: E 3659 LEU cc_start: 0.8692 (tp) cc_final: 0.8417 (mt) REVERT: E 3727 LYS cc_start: 0.7787 (mtpt) cc_final: 0.7131 (mmmt) REVERT: E 3779 SER cc_start: 0.8945 (p) cc_final: 0.8676 (t) REVERT: E 3855 ASN cc_start: 0.7076 (t0) cc_final: 0.6743 (t0) REVERT: E 3900 THR cc_start: 0.8989 (t) cc_final: 0.8714 (p) REVERT: E 4001 ASP cc_start: 0.7242 (t70) cc_final: 0.6470 (t70) REVERT: E 4127 PHE cc_start: 0.5147 (p90) cc_final: 0.4639 (p90) REVERT: E 4812 LEU cc_start: 0.7992 (pp) cc_final: 0.7783 (mt) REVERT: E 4877 MET cc_start: 0.7814 (tpt) cc_final: 0.7462 (tpp) REVERT: E 5000 GLU cc_start: 0.7418 (mm-30) cc_final: 0.6829 (mm-30) REVERT: F 72 MET cc_start: 0.6508 (mtm) cc_final: 0.6301 (mtt) REVERT: G 47 LYS cc_start: 0.7271 (mttt) cc_final: 0.6910 (mttp) REVERT: H 23 GLN cc_start: 0.7147 (mt0) cc_final: 0.5782 (mt0) REVERT: H 62 LEU cc_start: 0.7354 (mt) cc_final: 0.6669 (tt) REVERT: H 81 MET cc_start: 0.7412 (ttm) cc_final: 0.7112 (ttt) REVERT: H 123 THR cc_start: 0.8659 (t) cc_final: 0.8413 (p) REVERT: H 246 TYR cc_start: 0.6704 (m-80) cc_final: 0.6132 (m-80) REVERT: H 261 ARG cc_start: 0.6602 (mtp85) cc_final: 0.5983 (ptm160) REVERT: H 356 TRP cc_start: 0.7423 (m100) cc_final: 0.7074 (m-90) REVERT: H 605 SER cc_start: 0.8776 (m) cc_final: 0.8547 (p) REVERT: H 616 SER cc_start: 0.8859 (p) cc_final: 0.8580 (t) REVERT: H 802 PHE cc_start: 0.5591 (t80) cc_final: 0.5371 (t80) REVERT: H 829 TYR cc_start: 0.7857 (p90) cc_final: 0.7180 (p90) REVERT: H 961 MET cc_start: 0.2123 (mtm) cc_final: 0.1707 (tmm) REVERT: H 993 HIS cc_start: 0.8005 (m-70) cc_final: 0.7802 (m170) REVERT: H 1648 MET cc_start: 0.7298 (ptp) cc_final: 0.7030 (ptt) REVERT: H 1674 CYS cc_start: 0.6855 (m) cc_final: 0.6654 (m) REVERT: H 1699 GLU cc_start: 0.7393 (mt-10) cc_final: 0.7072 (tt0) REVERT: H 1987 MET cc_start: 0.7220 (mtp) cc_final: 0.5904 (mmt) REVERT: H 2030 GLN cc_start: 0.6979 (tp40) cc_final: 0.6733 (mm-40) REVERT: H 2113 GLN cc_start: 0.7846 (mm-40) cc_final: 0.7638 (mm-40) REVERT: H 2119 ARG cc_start: 0.7874 (ttm-80) cc_final: 0.7523 (ttm-80) REVERT: H 2137 ARG cc_start: 0.7576 (ttm110) cc_final: 0.7317 (mtm-85) REVERT: H 2179 MET cc_start: 0.7879 (tpp) cc_final: 0.6936 (ttt) REVERT: H 2204 MET cc_start: 0.8408 (ttm) cc_final: 0.8198 (ttt) REVERT: H 2253 ASP cc_start: 0.7874 (t0) cc_final: 0.7474 (t0) REVERT: H 2324 TRP cc_start: 0.6821 (p-90) cc_final: 0.6117 (p-90) REVERT: H 2464 LEU cc_start: 0.8661 (tp) cc_final: 0.8450 (tt) REVERT: H 2583 MET cc_start: 0.3822 (mmt) cc_final: 0.3201 (ttp) REVERT: H 2622 HIS cc_start: 0.7107 (p90) cc_final: 0.6590 (p90) REVERT: H 3659 LEU cc_start: 0.8656 (tp) cc_final: 0.8396 (mt) REVERT: H 3727 LYS cc_start: 0.7765 (mtpt) cc_final: 0.7116 (mmmt) REVERT: H 3779 SER cc_start: 0.8962 (p) cc_final: 0.8664 (t) REVERT: H 3855 ASN cc_start: 0.7038 (t0) cc_final: 0.6700 (t0) REVERT: H 3857 ASP cc_start: 0.6537 (m-30) cc_final: 0.6329 (t0) REVERT: H 3900 THR cc_start: 0.8994 (t) cc_final: 0.8720 (p) REVERT: H 3928 PHE cc_start: 0.7582 (t80) cc_final: 0.6989 (t80) REVERT: H 4001 ASP cc_start: 0.7232 (t70) cc_final: 0.6487 (t70) REVERT: H 4812 LEU cc_start: 0.7955 (pp) cc_final: 0.7734 (mt) REVERT: H 4877 MET cc_start: 0.7812 (tpt) cc_final: 0.7495 (tpp) REVERT: H 4947 GLN cc_start: 0.7993 (tp40) cc_final: 0.7088 (tt0) REVERT: H 5000 GLU cc_start: 0.7329 (mm-30) cc_final: 0.6812 (mm-30) REVERT: H 5012 TYR cc_start: 0.7853 (t80) cc_final: 0.7333 (t80) REVERT: J 47 LYS cc_start: 0.7210 (mttt) cc_final: 0.6852 (mttp) REVERT: K 23 GLN cc_start: 0.7131 (mt0) cc_final: 0.5780 (mt0) REVERT: K 62 LEU cc_start: 0.7352 (mt) cc_final: 0.6645 (tt) REVERT: K 81 MET cc_start: 0.7386 (ttm) cc_final: 0.7086 (ttt) REVERT: K 123 THR cc_start: 0.8652 (t) cc_final: 0.8416 (p) REVERT: K 246 TYR cc_start: 0.6713 (m-80) cc_final: 0.6102 (m-80) REVERT: K 261 ARG cc_start: 0.6580 (mtp85) cc_final: 0.5985 (ptm160) REVERT: K 356 TRP cc_start: 0.7436 (m100) cc_final: 0.7099 (m-90) REVERT: K 605 SER cc_start: 0.8776 (m) cc_final: 0.8564 (p) REVERT: K 616 SER cc_start: 0.8828 (p) cc_final: 0.8532 (t) REVERT: K 722 TRP cc_start: 0.7312 (m100) cc_final: 0.7051 (m-10) REVERT: K 802 PHE cc_start: 0.5607 (t80) cc_final: 0.5375 (t80) REVERT: K 829 TYR cc_start: 0.7844 (p90) cc_final: 0.7150 (p90) REVERT: K 961 MET cc_start: 0.2058 (mtm) cc_final: 0.1695 (tmm) REVERT: K 993 HIS cc_start: 0.8062 (m-70) cc_final: 0.7854 (m170) REVERT: K 1114 GLU cc_start: 0.7280 (pt0) cc_final: 0.6963 (pt0) REVERT: K 1648 MET cc_start: 0.7313 (ptp) cc_final: 0.7061 (ptt) REVERT: K 1674 CYS cc_start: 0.6855 (m) cc_final: 0.6652 (m) REVERT: K 1681 VAL cc_start: 0.8572 (t) cc_final: 0.7917 (m) REVERT: K 1699 GLU cc_start: 0.7387 (mt-10) cc_final: 0.7054 (tt0) REVERT: K 1987 MET cc_start: 0.7136 (mtp) cc_final: 0.5810 (mmt) REVERT: K 2030 GLN cc_start: 0.6971 (tp40) cc_final: 0.6751 (mm-40) REVERT: K 2179 MET cc_start: 0.7916 (tpp) cc_final: 0.6965 (ttt) REVERT: K 2253 ASP cc_start: 0.7919 (t0) cc_final: 0.7503 (t0) REVERT: K 2324 TRP cc_start: 0.6820 (p-90) cc_final: 0.6102 (p-90) REVERT: K 2583 MET cc_start: 0.3874 (mmt) cc_final: 0.3225 (ttp) REVERT: K 2622 HIS cc_start: 0.7108 (p90) cc_final: 0.6579 (p90) REVERT: K 3727 LYS cc_start: 0.7799 (mtpt) cc_final: 0.7135 (mmmt) REVERT: K 3779 SER cc_start: 0.8957 (p) cc_final: 0.8694 (t) REVERT: K 3855 ASN cc_start: 0.7075 (t0) cc_final: 0.6741 (t0) REVERT: K 3900 THR cc_start: 0.8991 (t) cc_final: 0.8725 (p) REVERT: K 3928 PHE cc_start: 0.7570 (t80) cc_final: 0.6983 (t80) REVERT: K 3979 ARG cc_start: 0.8491 (mtm-85) cc_final: 0.7787 (mtp85) REVERT: K 4001 ASP cc_start: 0.7243 (t70) cc_final: 0.6494 (t70) REVERT: K 4877 MET cc_start: 0.7846 (tpt) cc_final: 0.7496 (tpp) REVERT: K 5000 GLU cc_start: 0.7323 (mm-30) cc_final: 0.6811 (mm-30) REVERT: L 72 MET cc_start: 0.6527 (mtm) cc_final: 0.6292 (mtt) outliers start: 0 outliers final: 0 residues processed: 2892 average time/residue: 0.9361 time to fit residues: 4819.8088 Evaluate side-chains 2063 residues out of total 12836 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2063 time to evaluate : 8.514 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1608 random chunks: chunk 1357 optimal weight: 0.7980 chunk 1218 optimal weight: 6.9990 chunk 676 optimal weight: 10.0000 chunk 416 optimal weight: 0.0010 chunk 822 optimal weight: 4.9990 chunk 651 optimal weight: 20.0000 chunk 1260 optimal weight: 3.9990 chunk 487 optimal weight: 5.9990 chunk 766 optimal weight: 0.9980 chunk 938 optimal weight: 5.9990 chunk 1460 optimal weight: 5.9990 overall best weight: 2.1590 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 151 HIS B 197 GLN B 203 ASN B 255 HIS B 576 ASN B1511 HIS B1545 ASN B1950 GLN B1953 GLN B2012 HIS B2170 GLN B2352 ASN ** B3776 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3877 GLN ** B4144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4801 HIS ** B4804 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B5001 HIS E 25 ASN E 105 HIS E 151 HIS E 197 GLN E 203 ASN E 255 HIS E 576 ASN ** E 760 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E1459 GLN E1511 HIS E1545 ASN ** E1598 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1950 GLN E1953 GLN E2012 HIS E2170 GLN E2352 ASN E3639 ASN ** E3776 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3877 GLN ** E4144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E4801 HIS ** E4804 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E5001 HIS H 105 HIS H 113 HIS H 151 HIS H 203 ASN H 218 HIS H 255 HIS H 576 ASN ** H 760 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H1443 GLN H1511 HIS H1545 ASN ** H1598 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H1950 GLN H1953 GLN H2012 HIS H2170 GLN H2352 ASN H3639 ASN ** H3776 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H4144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H4801 HIS ** H4804 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 113 HIS K 151 HIS K 197 GLN K 203 ASN K 255 HIS K 576 ASN K1511 HIS K1545 ASN ** K1598 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K1950 GLN K1953 GLN K2012 HIS K2170 GLN K2352 ASN K3639 ASN ** K3776 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K3804 ASN K3877 GLN ** K4144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K4801 HIS ** K4804 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K5001 HIS Total number of N/Q/H flips: 69 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6915 moved from start: 0.2583 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.057 116476 Z= 0.342 Angle : 0.659 10.641 158816 Z= 0.339 Chirality : 0.042 0.212 18904 Planarity : 0.005 0.062 20480 Dihedral : 3.254 17.422 16996 Min Nonbonded Distance : 2.139 Molprobity Statistics. All-atom Clashscore : 8.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.20 % Favored : 97.80 % Rotamer: Outliers : 2.42 % Allowed : 10.50 % Favored : 87.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.54 (0.06), residues: 14468 helix: -0.62 (0.06), residues: 6796 sheet: -1.13 (0.12), residues: 1632 loop : -1.31 (0.07), residues: 6040 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.002 TRP B 662 HIS 0.014 0.001 HIS K1640 PHE 0.022 0.002 PHE K2013 TYR 0.021 0.002 TYR H1089 ARG 0.009 0.001 ARG B 257 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28936 Ramachandran restraints generated. 14468 Oldfield, 0 Emsley, 14468 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28936 Ramachandran restraints generated. 14468 Oldfield, 0 Emsley, 14468 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2442 residues out of total 12836 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 241 poor density : 2201 time to evaluate : 8.523 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: A 65 GLN cc_start: 0.7488 (tm-30) cc_final: 0.7154 (tm-30) REVERT: B 23 GLN cc_start: 0.6462 (mt0) cc_final: 0.6257 (mt0) REVERT: B 62 LEU cc_start: 0.7558 (mt) cc_final: 0.6723 (tt) REVERT: B 81 MET cc_start: 0.7266 (ttm) cc_final: 0.6956 (ttt) REVERT: B 213 TYR cc_start: 0.7380 (m-80) cc_final: 0.7077 (m-80) REVERT: B 261 ARG cc_start: 0.6773 (mtp85) cc_final: 0.5992 (ptm160) REVERT: B 262 LEU cc_start: 0.7619 (OUTLIER) cc_final: 0.7258 (pp) REVERT: B 485 SER cc_start: 0.9046 (m) cc_final: 0.8493 (t) REVERT: B 702 TRP cc_start: 0.7365 (t-100) cc_final: 0.6920 (t-100) REVERT: B 722 TRP cc_start: 0.7669 (m100) cc_final: 0.7203 (m100) REVERT: B 802 PHE cc_start: 0.5095 (t80) cc_final: 0.4887 (t80) REVERT: B 961 MET cc_start: 0.2404 (mtm) cc_final: 0.1738 (tmm) REVERT: B 1114 GLU cc_start: 0.7481 (pt0) cc_final: 0.7036 (pt0) REVERT: B 1133 HIS cc_start: 0.8493 (t-90) cc_final: 0.8292 (t-90) REVERT: B 1141 ARG cc_start: 0.7508 (ptp-170) cc_final: 0.7275 (ptp-170) REVERT: B 1599 MET cc_start: 0.6486 (ttm) cc_final: 0.6179 (ttp) REVERT: B 1626 TRP cc_start: 0.6936 (m100) cc_final: 0.6501 (m100) REVERT: B 1648 MET cc_start: 0.7536 (ptp) cc_final: 0.7274 (ptt) REVERT: B 1700 ASP cc_start: 0.8272 (t0) cc_final: 0.8037 (t0) REVERT: B 1987 MET cc_start: 0.7421 (mtp) cc_final: 0.6058 (mmt) REVERT: B 2007 ILE cc_start: 0.7445 (mm) cc_final: 0.7170 (mm) REVERT: B 2130 ASP cc_start: 0.7836 (t0) cc_final: 0.7241 (t0) REVERT: B 2177 ASN cc_start: 0.7232 (t0) cc_final: 0.6963 (m-40) REVERT: B 2253 ASP cc_start: 0.8169 (t0) cc_final: 0.7936 (t0) REVERT: B 2324 TRP cc_start: 0.7009 (p-90) cc_final: 0.5875 (p-90) REVERT: B 2583 MET cc_start: 0.3530 (mmt) cc_final: 0.2376 (ptt) REVERT: B 2622 HIS cc_start: 0.6928 (p90) cc_final: 0.6434 (p90) REVERT: B 3654 LYS cc_start: 0.7982 (ttpt) cc_final: 0.7738 (tttp) REVERT: B 3727 LYS cc_start: 0.7601 (mtpt) cc_final: 0.7173 (mmtt) REVERT: B 3754 GLU cc_start: 0.7383 (mm-30) cc_final: 0.7035 (tm-30) REVERT: B 3855 ASN cc_start: 0.7165 (t0) cc_final: 0.6757 (t0) REVERT: B 3979 ARG cc_start: 0.8271 (mtm-85) cc_final: 0.7570 (mtp85) REVERT: B 4001 ASP cc_start: 0.7485 (t70) cc_final: 0.6759 (t70) REVERT: B 4010 GLU cc_start: 0.7751 (mm-30) cc_final: 0.7407 (mm-30) REVERT: B 4034 MET cc_start: 0.6724 (ptp) cc_final: 0.6246 (ttp) REVERT: B 4037 ARG cc_start: 0.6658 (mtp85) cc_final: 0.6037 (mtp85) REVERT: B 4147 GLU cc_start: 0.8314 (tt0) cc_final: 0.7491 (mt-10) REVERT: B 4154 ARG cc_start: 0.7803 (mtm180) cc_final: 0.7569 (mtm-85) REVERT: B 4158 PHE cc_start: 0.6945 (m-80) cc_final: 0.6548 (m-80) REVERT: B 4653 PHE cc_start: 0.8015 (t80) cc_final: 0.7782 (t80) REVERT: B 4794 MET cc_start: 0.7261 (mmm) cc_final: 0.6854 (mmm) REVERT: B 4796 MET cc_start: 0.8009 (mmt) cc_final: 0.7698 (mmt) REVERT: B 4820 THR cc_start: 0.8078 (m) cc_final: 0.7723 (t) REVERT: B 4837 MET cc_start: 0.7808 (tpp) cc_final: 0.7395 (tpp) REVERT: B 4947 GLN cc_start: 0.7707 (tp40) cc_final: 0.6877 (tt0) REVERT: B 5000 GLU cc_start: 0.7634 (mm-30) cc_final: 0.6961 (mm-30) REVERT: B 5011 MET cc_start: 0.8410 (ttm) cc_final: 0.7731 (ttm) REVERT: B 5030 TYR cc_start: 0.8409 (m-80) cc_final: 0.7630 (m-10) REVERT: C 33 LEU cc_start: 0.7446 (tp) cc_final: 0.6763 (pp) REVERT: D 65 GLN cc_start: 0.7490 (tm-30) cc_final: 0.7286 (tm-30) REVERT: E 62 LEU cc_start: 0.7559 (mt) cc_final: 0.6738 (tt) REVERT: E 81 MET cc_start: 0.7294 (ttm) cc_final: 0.6963 (ttt) REVERT: E 123 THR cc_start: 0.8736 (t) cc_final: 0.8467 (p) REVERT: E 213 TYR cc_start: 0.7343 (m-80) cc_final: 0.7076 (m-80) REVERT: E 261 ARG cc_start: 0.6866 (mtp85) cc_final: 0.6000 (ptm160) REVERT: E 262 LEU cc_start: 0.7604 (OUTLIER) cc_final: 0.7227 (pp) REVERT: E 485 SER cc_start: 0.9050 (m) cc_final: 0.8496 (t) REVERT: E 702 TRP cc_start: 0.7329 (t-100) cc_final: 0.6946 (t-100) REVERT: E 722 TRP cc_start: 0.7661 (m100) cc_final: 0.7205 (m100) REVERT: E 800 PHE cc_start: 0.8737 (m-80) cc_final: 0.8409 (m-10) REVERT: E 802 PHE cc_start: 0.5013 (t80) cc_final: 0.4797 (t80) REVERT: E 961 MET cc_start: 0.2360 (mtm) cc_final: 0.1768 (tmm) REVERT: E 1133 HIS cc_start: 0.8467 (t-90) cc_final: 0.8255 (t-90) REVERT: E 1599 MET cc_start: 0.6391 (ttm) cc_final: 0.6155 (ttt) REVERT: E 1648 MET cc_start: 0.7559 (ptp) cc_final: 0.7296 (ptt) REVERT: E 1815 MET cc_start: 0.7704 (ptp) cc_final: 0.7419 (ptp) REVERT: E 1987 MET cc_start: 0.7404 (mtp) cc_final: 0.6067 (mmt) REVERT: E 2007 ILE cc_start: 0.7425 (mm) cc_final: 0.7121 (mm) REVERT: E 2130 ASP cc_start: 0.7836 (t0) cc_final: 0.7247 (t0) REVERT: E 2177 ASN cc_start: 0.7276 (t0) cc_final: 0.6958 (m-40) REVERT: E 2253 ASP cc_start: 0.8150 (t0) cc_final: 0.7917 (t0) REVERT: E 2287 LEU cc_start: 0.8942 (mt) cc_final: 0.8708 (mt) REVERT: E 2324 TRP cc_start: 0.6958 (p-90) cc_final: 0.5895 (p-90) REVERT: E 2583 MET cc_start: 0.3344 (mmt) cc_final: 0.2265 (ptt) REVERT: E 2622 HIS cc_start: 0.7109 (p90) cc_final: 0.6542 (p90) REVERT: E 3654 LYS cc_start: 0.7943 (ttpt) cc_final: 0.7429 (tttp) REVERT: E 3659 LEU cc_start: 0.8754 (tp) cc_final: 0.8446 (mt) REVERT: E 3727 LYS cc_start: 0.7575 (mtpt) cc_final: 0.7140 (mmtt) REVERT: E 3754 GLU cc_start: 0.7388 (mm-30) cc_final: 0.7029 (tm-30) REVERT: E 3777 MET cc_start: 0.8237 (mmt) cc_final: 0.7838 (mmt) REVERT: E 3855 ASN cc_start: 0.7161 (t0) cc_final: 0.6739 (t0) REVERT: E 4001 ASP cc_start: 0.7482 (t70) cc_final: 0.6754 (t70) REVERT: E 4010 GLU cc_start: 0.7713 (mm-30) cc_final: 0.7382 (mm-30) REVERT: E 4034 MET cc_start: 0.6671 (ptp) cc_final: 0.6140 (ttp) REVERT: E 4147 GLU cc_start: 0.8301 (tt0) cc_final: 0.7455 (mt-10) REVERT: E 4154 ARG cc_start: 0.7758 (mtm180) cc_final: 0.7519 (mtm-85) REVERT: E 4158 PHE cc_start: 0.6939 (m-80) cc_final: 0.6523 (m-80) REVERT: E 4199 GLN cc_start: 0.7352 (OUTLIER) cc_final: 0.7062 (mt0) REVERT: E 4653 PHE cc_start: 0.7986 (t80) cc_final: 0.7755 (t80) REVERT: E 4668 ILE cc_start: 0.8092 (OUTLIER) cc_final: 0.7891 (tp) REVERT: E 4794 MET cc_start: 0.7353 (mmm) cc_final: 0.6949 (mmm) REVERT: E 4796 MET cc_start: 0.7993 (mmt) cc_final: 0.7670 (mmt) REVERT: E 4820 THR cc_start: 0.7997 (m) cc_final: 0.7674 (t) REVERT: E 4947 GLN cc_start: 0.7716 (tp40) cc_final: 0.6909 (tt0) REVERT: E 5000 GLU cc_start: 0.7679 (mm-30) cc_final: 0.6971 (mm-30) REVERT: E 5011 MET cc_start: 0.8390 (ttm) cc_final: 0.7740 (ttm) REVERT: E 5030 TYR cc_start: 0.8376 (m-80) cc_final: 0.7825 (m-10) REVERT: F 33 LEU cc_start: 0.7440 (tp) cc_final: 0.6714 (pp) REVERT: F 68 GLU cc_start: 0.6869 (mp0) cc_final: 0.6313 (mp0) REVERT: G 65 GLN cc_start: 0.7498 (tm-30) cc_final: 0.7276 (tm-30) REVERT: G 82 TYR cc_start: 0.7417 (m-80) cc_final: 0.7195 (m-80) REVERT: H 62 LEU cc_start: 0.7550 (mt) cc_final: 0.6715 (tt) REVERT: H 81 MET cc_start: 0.7257 (ttm) cc_final: 0.6985 (ttt) REVERT: H 123 THR cc_start: 0.8720 (t) cc_final: 0.8477 (p) REVERT: H 213 TYR cc_start: 0.7350 (m-80) cc_final: 0.7072 (m-80) REVERT: H 261 ARG cc_start: 0.6708 (mtp85) cc_final: 0.5884 (ptm160) REVERT: H 262 LEU cc_start: 0.7611 (OUTLIER) cc_final: 0.7230 (pp) REVERT: H 458 GLU cc_start: 0.8014 (mt-10) cc_final: 0.7705 (mm-30) REVERT: H 485 SER cc_start: 0.9032 (m) cc_final: 0.8488 (t) REVERT: H 702 TRP cc_start: 0.7534 (t-100) cc_final: 0.7002 (t-100) REVERT: H 722 TRP cc_start: 0.7664 (m100) cc_final: 0.7224 (m100) REVERT: H 802 PHE cc_start: 0.5019 (t80) cc_final: 0.4809 (t80) REVERT: H 961 MET cc_start: 0.2391 (mtm) cc_final: 0.1811 (tmm) REVERT: H 1599 MET cc_start: 0.6396 (ttm) cc_final: 0.6135 (ttt) REVERT: H 1648 MET cc_start: 0.7571 (ptp) cc_final: 0.7298 (ptt) REVERT: H 1815 MET cc_start: 0.7686 (ptp) cc_final: 0.7402 (ptp) REVERT: H 1987 MET cc_start: 0.7397 (mtp) cc_final: 0.6052 (mmt) REVERT: H 2007 ILE cc_start: 0.7438 (mm) cc_final: 0.7193 (mm) REVERT: H 2119 ARG cc_start: 0.7808 (ttm-80) cc_final: 0.7552 (ttm-80) REVERT: H 2130 ASP cc_start: 0.7854 (t0) cc_final: 0.7271 (t0) REVERT: H 2177 ASN cc_start: 0.7375 (t0) cc_final: 0.7086 (m-40) REVERT: H 2197 ASN cc_start: 0.8607 (m-40) cc_final: 0.8384 (m-40) REVERT: H 2253 ASP cc_start: 0.8148 (t0) cc_final: 0.7890 (t0) REVERT: H 2324 TRP cc_start: 0.6974 (p-90) cc_final: 0.5900 (p-90) REVERT: H 2583 MET cc_start: 0.3556 (mmt) cc_final: 0.2424 (ptt) REVERT: H 2622 HIS cc_start: 0.7022 (p90) cc_final: 0.6549 (p90) REVERT: H 3654 LYS cc_start: 0.7957 (ttpt) cc_final: 0.7437 (tttp) REVERT: H 3659 LEU cc_start: 0.8728 (tp) cc_final: 0.8432 (mt) REVERT: H 3727 LYS cc_start: 0.7583 (mtpt) cc_final: 0.7145 (mmtt) REVERT: H 3754 GLU cc_start: 0.7376 (mm-30) cc_final: 0.7015 (tm-30) REVERT: H 3855 ASN cc_start: 0.7118 (t0) cc_final: 0.6727 (t0) REVERT: H 4001 ASP cc_start: 0.7468 (t70) cc_final: 0.6749 (t70) REVERT: H 4034 MET cc_start: 0.6645 (ptp) cc_final: 0.6145 (ttp) REVERT: H 4154 ARG cc_start: 0.7733 (mtm180) cc_final: 0.7489 (mtm-85) REVERT: H 4158 PHE cc_start: 0.6930 (m-80) cc_final: 0.6566 (m-80) REVERT: H 4653 PHE cc_start: 0.8027 (t80) cc_final: 0.7811 (t80) REVERT: H 4794 MET cc_start: 0.7325 (mmm) cc_final: 0.6917 (mmm) REVERT: H 4796 MET cc_start: 0.7990 (mmt) cc_final: 0.7690 (mmt) REVERT: H 4820 THR cc_start: 0.8136 (m) cc_final: 0.7765 (t) REVERT: H 4821 LEU cc_start: 0.8625 (OUTLIER) cc_final: 0.7816 (mm) REVERT: H 4947 GLN cc_start: 0.7767 (tp40) cc_final: 0.6906 (tt0) REVERT: H 4980 GLU cc_start: 0.7596 (mm-30) cc_final: 0.6823 (mm-30) REVERT: H 5000 GLU cc_start: 0.7590 (mm-30) cc_final: 0.6925 (mm-30) REVERT: H 5009 TRP cc_start: 0.8086 (t60) cc_final: 0.7626 (t60) REVERT: H 5011 MET cc_start: 0.8401 (ttm) cc_final: 0.7790 (ttm) REVERT: H 5030 TYR cc_start: 0.8397 (m-80) cc_final: 0.7830 (m-10) REVERT: I 33 LEU cc_start: 0.7483 (tp) cc_final: 0.6794 (pp) REVERT: I 68 GLU cc_start: 0.6730 (mp0) cc_final: 0.6331 (mp0) REVERT: J 82 TYR cc_start: 0.7408 (m-80) cc_final: 0.7206 (m-80) REVERT: K 23 GLN cc_start: 0.6492 (mt0) cc_final: 0.6252 (mt0) REVERT: K 62 LEU cc_start: 0.7543 (mt) cc_final: 0.6688 (tt) REVERT: K 81 MET cc_start: 0.7242 (ttm) cc_final: 0.6964 (ttt) REVERT: K 213 TYR cc_start: 0.7378 (m-80) cc_final: 0.7083 (m-80) REVERT: K 261 ARG cc_start: 0.6780 (mtp85) cc_final: 0.5983 (ptm160) REVERT: K 262 LEU cc_start: 0.7607 (OUTLIER) cc_final: 0.7247 (pp) REVERT: K 458 GLU cc_start: 0.8009 (mt-10) cc_final: 0.7703 (mm-30) REVERT: K 485 SER cc_start: 0.9050 (m) cc_final: 0.8494 (t) REVERT: K 702 TRP cc_start: 0.7505 (t-100) cc_final: 0.6948 (t-100) REVERT: K 722 TRP cc_start: 0.7710 (m100) cc_final: 0.7224 (m100) REVERT: K 802 PHE cc_start: 0.5048 (t80) cc_final: 0.4830 (t80) REVERT: K 812 HIS cc_start: 0.6880 (t-90) cc_final: 0.6676 (t-90) REVERT: K 961 MET cc_start: 0.2410 (mtm) cc_final: 0.1773 (tmm) REVERT: K 1114 GLU cc_start: 0.7483 (pt0) cc_final: 0.7043 (pt0) REVERT: K 1599 MET cc_start: 0.6383 (ttm) cc_final: 0.6120 (ttt) REVERT: K 1648 MET cc_start: 0.7572 (ptp) cc_final: 0.7336 (ptt) REVERT: K 1772 LEU cc_start: 0.9043 (mt) cc_final: 0.8837 (mt) REVERT: K 1815 MET cc_start: 0.7628 (ptp) cc_final: 0.7377 (ptp) REVERT: K 1987 MET cc_start: 0.7402 (mtp) cc_final: 0.6053 (mmt) REVERT: K 2007 ILE cc_start: 0.7441 (mm) cc_final: 0.7189 (mm) REVERT: K 2113 GLN cc_start: 0.7965 (mm-40) cc_final: 0.7758 (mm-40) REVERT: K 2130 ASP cc_start: 0.7824 (t0) cc_final: 0.7576 (t0) REVERT: K 2154 MET cc_start: 0.8525 (mmm) cc_final: 0.8239 (mmm) REVERT: K 2177 ASN cc_start: 0.7291 (t0) cc_final: 0.7058 (m-40) REVERT: K 2210 GLU cc_start: 0.7552 (mm-30) cc_final: 0.7206 (mm-30) REVERT: K 2253 ASP cc_start: 0.8165 (t0) cc_final: 0.7931 (t0) REVERT: K 2324 TRP cc_start: 0.6991 (p-90) cc_final: 0.5886 (p-90) REVERT: K 2583 MET cc_start: 0.3598 (mmt) cc_final: 0.2437 (ptt) REVERT: K 2622 HIS cc_start: 0.7018 (p90) cc_final: 0.6540 (p90) REVERT: K 3654 LYS cc_start: 0.8090 (ttpt) cc_final: 0.7549 (tttp) REVERT: K 3659 LEU cc_start: 0.8843 (mt) cc_final: 0.8535 (mt) REVERT: K 3727 LYS cc_start: 0.7588 (mtpt) cc_final: 0.7148 (mmtt) REVERT: K 3754 GLU cc_start: 0.7399 (mm-30) cc_final: 0.7025 (tm-30) REVERT: K 3855 ASN cc_start: 0.7138 (t0) cc_final: 0.6747 (t0) REVERT: K 3979 ARG cc_start: 0.8290 (mtm-85) cc_final: 0.7693 (mtp85) REVERT: K 4001 ASP cc_start: 0.7474 (t70) cc_final: 0.6757 (t70) REVERT: K 4034 MET cc_start: 0.6652 (ptp) cc_final: 0.6139 (ttp) REVERT: K 4147 GLU cc_start: 0.8309 (tt0) cc_final: 0.7480 (mt-10) REVERT: K 4154 ARG cc_start: 0.7755 (mtm180) cc_final: 0.7509 (mtm-85) REVERT: K 4158 PHE cc_start: 0.6930 (m-80) cc_final: 0.6569 (m-80) REVERT: K 4794 MET cc_start: 0.7313 (mmm) cc_final: 0.6975 (mmm) REVERT: K 4796 MET cc_start: 0.8012 (mmt) cc_final: 0.7703 (mmt) REVERT: K 4947 GLN cc_start: 0.7703 (tp40) cc_final: 0.6889 (tt0) REVERT: K 5000 GLU cc_start: 0.7607 (mm-30) cc_final: 0.6895 (mm-30) REVERT: K 5011 MET cc_start: 0.8423 (ttm) cc_final: 0.7725 (ttm) REVERT: K 5030 TYR cc_start: 0.8401 (m-80) cc_final: 0.7628 (m-10) REVERT: L 33 LEU cc_start: 0.7463 (tp) cc_final: 0.6792 (pp) outliers start: 241 outliers final: 157 residues processed: 2323 average time/residue: 0.8901 time to fit residues: 3746.3985 Evaluate side-chains 2090 residues out of total 12836 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 164 poor density : 1926 time to evaluate : 8.452 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 39 SER Chi-restraints excluded: chain B residue 20 VAL Chi-restraints excluded: chain B residue 201 ASN Chi-restraints excluded: chain B residue 255 HIS Chi-restraints excluded: chain B residue 262 LEU Chi-restraints excluded: chain B residue 308 HIS Chi-restraints excluded: chain B residue 499 THR Chi-restraints excluded: chain B residue 548 VAL Chi-restraints excluded: chain B residue 599 VAL Chi-restraints excluded: chain B residue 639 ASN Chi-restraints excluded: chain B residue 716 PHE Chi-restraints excluded: chain B residue 720 HIS Chi-restraints excluded: chain B residue 744 VAL Chi-restraints excluded: chain B residue 760 ASN Chi-restraints excluded: chain B residue 1113 VAL Chi-restraints excluded: chain B residue 1123 VAL Chi-restraints excluded: chain B residue 1155 LEU Chi-restraints excluded: chain B residue 1169 LEU Chi-restraints excluded: chain B residue 1511 HIS Chi-restraints excluded: chain B residue 1552 VAL Chi-restraints excluded: chain B residue 1600 LEU Chi-restraints excluded: chain B residue 1736 VAL Chi-restraints excluded: chain B residue 1742 THR Chi-restraints excluded: chain B residue 1761 HIS Chi-restraints excluded: chain B residue 1769 THR Chi-restraints excluded: chain B residue 1813 LEU Chi-restraints excluded: chain B residue 2112 VAL Chi-restraints excluded: chain B residue 2233 CYS Chi-restraints excluded: chain B residue 2289 LEU Chi-restraints excluded: chain B residue 2519 LEU Chi-restraints excluded: chain B residue 2547 MET Chi-restraints excluded: chain B residue 2607 CYS Chi-restraints excluded: chain B residue 3659 LEU Chi-restraints excluded: chain B residue 3707 THR Chi-restraints excluded: chain B residue 3990 VAL Chi-restraints excluded: chain B residue 4049 ASN Chi-restraints excluded: chain B residue 4083 ILE Chi-restraints excluded: chain B residue 4143 THR Chi-restraints excluded: chain B residue 4575 LEU Chi-restraints excluded: chain B residue 4649 THR Chi-restraints excluded: chain B residue 4780 VAL Chi-restraints excluded: chain B residue 4839 VAL Chi-restraints excluded: chain B residue 4912 VAL Chi-restraints excluded: chain B residue 4924 VAL Chi-restraints excluded: chain B residue 4926 LEU Chi-restraints excluded: chain D residue 39 SER Chi-restraints excluded: chain E residue 20 VAL Chi-restraints excluded: chain E residue 201 ASN Chi-restraints excluded: chain E residue 255 HIS Chi-restraints excluded: chain E residue 262 LEU Chi-restraints excluded: chain E residue 308 HIS Chi-restraints excluded: chain E residue 499 THR Chi-restraints excluded: chain E residue 548 VAL Chi-restraints excluded: chain E residue 599 VAL Chi-restraints excluded: chain E residue 639 ASN Chi-restraints excluded: chain E residue 720 HIS Chi-restraints excluded: chain E residue 760 ASN Chi-restraints excluded: chain E residue 1123 VAL Chi-restraints excluded: chain E residue 1511 HIS Chi-restraints excluded: chain E residue 1552 VAL Chi-restraints excluded: chain E residue 1600 LEU Chi-restraints excluded: chain E residue 1604 SER Chi-restraints excluded: chain E residue 1732 SER Chi-restraints excluded: chain E residue 1742 THR Chi-restraints excluded: chain E residue 1761 HIS Chi-restraints excluded: chain E residue 1769 THR Chi-restraints excluded: chain E residue 1813 LEU Chi-restraints excluded: chain E residue 2112 VAL Chi-restraints excluded: chain E residue 2233 CYS Chi-restraints excluded: chain E residue 2519 LEU Chi-restraints excluded: chain E residue 2547 MET Chi-restraints excluded: chain E residue 2607 CYS Chi-restraints excluded: chain E residue 3707 THR Chi-restraints excluded: chain E residue 3990 VAL Chi-restraints excluded: chain E residue 4049 ASN Chi-restraints excluded: chain E residue 4083 ILE Chi-restraints excluded: chain E residue 4143 THR Chi-restraints excluded: chain E residue 4199 GLN Chi-restraints excluded: chain E residue 4575 LEU Chi-restraints excluded: chain E residue 4649 THR Chi-restraints excluded: chain E residue 4668 ILE Chi-restraints excluded: chain E residue 4780 VAL Chi-restraints excluded: chain E residue 4912 VAL Chi-restraints excluded: chain E residue 4924 VAL Chi-restraints excluded: chain E residue 4926 LEU Chi-restraints excluded: chain G residue 39 SER Chi-restraints excluded: chain H residue 20 VAL Chi-restraints excluded: chain H residue 201 ASN Chi-restraints excluded: chain H residue 255 HIS Chi-restraints excluded: chain H residue 262 LEU Chi-restraints excluded: chain H residue 308 HIS Chi-restraints excluded: chain H residue 499 THR Chi-restraints excluded: chain H residue 548 VAL Chi-restraints excluded: chain H residue 599 VAL Chi-restraints excluded: chain H residue 639 ASN Chi-restraints excluded: chain H residue 720 HIS Chi-restraints excluded: chain H residue 760 ASN Chi-restraints excluded: chain H residue 1123 VAL Chi-restraints excluded: chain H residue 1511 HIS Chi-restraints excluded: chain H residue 1552 VAL Chi-restraints excluded: chain H residue 1600 LEU Chi-restraints excluded: chain H residue 1732 SER Chi-restraints excluded: chain H residue 1742 THR Chi-restraints excluded: chain H residue 1761 HIS Chi-restraints excluded: chain H residue 1769 THR Chi-restraints excluded: chain H residue 1813 LEU Chi-restraints excluded: chain H residue 2112 VAL Chi-restraints excluded: chain H residue 2154 MET Chi-restraints excluded: chain H residue 2233 CYS Chi-restraints excluded: chain H residue 2519 LEU Chi-restraints excluded: chain H residue 2547 MET Chi-restraints excluded: chain H residue 2607 CYS Chi-restraints excluded: chain H residue 3990 VAL Chi-restraints excluded: chain H residue 4049 ASN Chi-restraints excluded: chain H residue 4083 ILE Chi-restraints excluded: chain H residue 4143 THR Chi-restraints excluded: chain H residue 4575 LEU Chi-restraints excluded: chain H residue 4649 THR Chi-restraints excluded: chain H residue 4780 VAL Chi-restraints excluded: chain H residue 4821 LEU Chi-restraints excluded: chain H residue 4912 VAL Chi-restraints excluded: chain H residue 4924 VAL Chi-restraints excluded: chain H residue 4926 LEU Chi-restraints excluded: chain J residue 39 SER Chi-restraints excluded: chain K residue 20 VAL Chi-restraints excluded: chain K residue 201 ASN Chi-restraints excluded: chain K residue 255 HIS Chi-restraints excluded: chain K residue 262 LEU Chi-restraints excluded: chain K residue 308 HIS Chi-restraints excluded: chain K residue 499 THR Chi-restraints excluded: chain K residue 548 VAL Chi-restraints excluded: chain K residue 599 VAL Chi-restraints excluded: chain K residue 639 ASN Chi-restraints excluded: chain K residue 720 HIS Chi-restraints excluded: chain K residue 760 ASN Chi-restraints excluded: chain K residue 816 LEU Chi-restraints excluded: chain K residue 1113 VAL Chi-restraints excluded: chain K residue 1155 LEU Chi-restraints excluded: chain K residue 1511 HIS Chi-restraints excluded: chain K residue 1552 VAL Chi-restraints excluded: chain K residue 1600 LEU Chi-restraints excluded: chain K residue 1604 SER Chi-restraints excluded: chain K residue 1732 SER Chi-restraints excluded: chain K residue 1742 THR Chi-restraints excluded: chain K residue 1761 HIS Chi-restraints excluded: chain K residue 1769 THR Chi-restraints excluded: chain K residue 1813 LEU Chi-restraints excluded: chain K residue 2112 VAL Chi-restraints excluded: chain K residue 2233 CYS Chi-restraints excluded: chain K residue 2289 LEU Chi-restraints excluded: chain K residue 2519 LEU Chi-restraints excluded: chain K residue 2547 MET Chi-restraints excluded: chain K residue 2607 CYS Chi-restraints excluded: chain K residue 3707 THR Chi-restraints excluded: chain K residue 3990 VAL Chi-restraints excluded: chain K residue 4049 ASN Chi-restraints excluded: chain K residue 4083 ILE Chi-restraints excluded: chain K residue 4143 THR Chi-restraints excluded: chain K residue 4575 LEU Chi-restraints excluded: chain K residue 4649 THR Chi-restraints excluded: chain K residue 4780 VAL Chi-restraints excluded: chain K residue 4912 VAL Chi-restraints excluded: chain K residue 4924 VAL Chi-restraints excluded: chain K residue 4926 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1608 random chunks: chunk 811 optimal weight: 0.0670 chunk 453 optimal weight: 1.9990 chunk 1215 optimal weight: 0.8980 chunk 994 optimal weight: 3.9990 chunk 402 optimal weight: 10.0000 chunk 1462 optimal weight: 20.0000 chunk 1580 optimal weight: 2.9990 chunk 1302 optimal weight: 6.9990 chunk 1450 optimal weight: 50.0000 chunk 498 optimal weight: 4.9990 chunk 1173 optimal weight: 0.9980 overall best weight: 1.3922 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 105 HIS B 576 ASN B 617 ASN ** B 760 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 838 HIS ** B 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1511 HIS ** B2128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3776 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3891 ASN ** B3922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4804 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 576 ASN E 617 ASN E 760 ASN E 838 HIS ** E 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E1511 HIS ** E1598 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2012 HIS ** E2128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3776 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3891 ASN ** E4804 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 197 GLN H 218 HIS H 576 ASN H 617 ASN H 760 ASN H 838 HIS ** H 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H1511 HIS ** H1598 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H3776 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H3891 ASN ** H3922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H4804 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H5001 HIS J 25 HIS K 105 HIS K 576 ASN K 617 ASN ** K 760 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 838 HIS ** K 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K1511 HIS ** K1598 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K1663 HIS ** K2128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K3776 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K3891 ASN ** K3922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K4144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K4804 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 30 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6924 moved from start: 0.2985 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.052 116476 Z= 0.237 Angle : 0.540 8.908 158816 Z= 0.273 Chirality : 0.039 0.359 18904 Planarity : 0.004 0.065 20480 Dihedral : 3.202 18.690 16996 Min Nonbonded Distance : 2.146 Molprobity Statistics. All-atom Clashscore : 7.77 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.20 % Favored : 97.80 % Rotamer: Outliers : 2.47 % Allowed : 13.69 % Favored : 83.84 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.51 (0.07), residues: 14468 helix: 0.45 (0.06), residues: 6832 sheet: -0.78 (0.13), residues: 1668 loop : -1.04 (0.08), residues: 5968 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.001 TRP E1626 HIS 0.028 0.001 HIS H1511 PHE 0.033 0.002 PHE B1962 TYR 0.022 0.002 TYR K 103 ARG 0.012 0.001 ARG B4701 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28936 Ramachandran restraints generated. 14468 Oldfield, 0 Emsley, 14468 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28936 Ramachandran restraints generated. 14468 Oldfield, 0 Emsley, 14468 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2257 residues out of total 12836 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 246 poor density : 2011 time to evaluate : 8.560 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: B 81 MET cc_start: 0.7243 (ttm) cc_final: 0.6937 (ttt) REVERT: B 261 ARG cc_start: 0.6806 (mtp85) cc_final: 0.5939 (ptm160) REVERT: B 485 SER cc_start: 0.8988 (m) cc_final: 0.8493 (t) REVERT: B 702 TRP cc_start: 0.7425 (t-100) cc_final: 0.6903 (t-100) REVERT: B 722 TRP cc_start: 0.7684 (m100) cc_final: 0.7157 (m100) REVERT: B 960 MET cc_start: 0.5042 (mmp) cc_final: 0.4796 (tpp) REVERT: B 961 MET cc_start: 0.2323 (mtm) cc_final: 0.1855 (tmm) REVERT: B 1018 ASN cc_start: 0.5369 (m110) cc_final: 0.2539 (m110) REVERT: B 1114 GLU cc_start: 0.7444 (pt0) cc_final: 0.7243 (pt0) REVERT: B 1133 HIS cc_start: 0.8454 (t-90) cc_final: 0.8248 (t-90) REVERT: B 1152 MET cc_start: 0.7867 (mtm) cc_final: 0.7622 (ttm) REVERT: B 1579 MET cc_start: 0.8186 (mtm) cc_final: 0.7928 (mtm) REVERT: B 1626 TRP cc_start: 0.7214 (m100) cc_final: 0.6680 (m100) REVERT: B 1648 MET cc_start: 0.7652 (ptp) cc_final: 0.7307 (ptt) REVERT: B 1655 GLU cc_start: 0.7767 (mt-10) cc_final: 0.7331 (tm-30) REVERT: B 1987 MET cc_start: 0.7413 (mtp) cc_final: 0.6089 (mmt) REVERT: B 2007 ILE cc_start: 0.7441 (mm) cc_final: 0.7154 (mm) REVERT: B 2008 ASN cc_start: 0.8277 (m-40) cc_final: 0.7968 (m110) REVERT: B 2119 ARG cc_start: 0.7806 (ttm-80) cc_final: 0.7546 (mtp85) REVERT: B 2130 ASP cc_start: 0.7869 (t0) cc_final: 0.7040 (t0) REVERT: B 2209 MET cc_start: 0.7345 (ttm) cc_final: 0.6967 (ttm) REVERT: B 2253 ASP cc_start: 0.8185 (t0) cc_final: 0.7657 (t0) REVERT: B 2324 TRP cc_start: 0.7003 (p-90) cc_final: 0.5960 (p-90) REVERT: B 2583 MET cc_start: 0.3459 (mmt) cc_final: 0.2225 (ptm) REVERT: B 2622 HIS cc_start: 0.6909 (p90) cc_final: 0.6580 (p90) REVERT: B 3634 MET cc_start: 0.6657 (mmp) cc_final: 0.6185 (mmp) REVERT: B 3654 LYS cc_start: 0.7956 (ttpt) cc_final: 0.7751 (tttm) REVERT: B 3727 LYS cc_start: 0.7565 (mtpt) cc_final: 0.7124 (mmtt) REVERT: B 3777 MET cc_start: 0.8064 (mmt) cc_final: 0.7725 (mmt) REVERT: B 3855 ASN cc_start: 0.7229 (t0) cc_final: 0.6811 (t0) REVERT: B 3870 MET cc_start: 0.7462 (ptm) cc_final: 0.7207 (ptm) REVERT: B 3979 ARG cc_start: 0.8109 (mtm-85) cc_final: 0.7619 (mtp85) REVERT: B 3994 MET cc_start: 0.7591 (mmt) cc_final: 0.7271 (mmm) REVERT: B 4001 ASP cc_start: 0.7525 (t70) cc_final: 0.7217 (t70) REVERT: B 4037 ARG cc_start: 0.6603 (mtp85) cc_final: 0.5975 (mtp85) REVERT: B 4040 VAL cc_start: 0.6734 (t) cc_final: 0.6379 (p) REVERT: B 4145 LEU cc_start: 0.8993 (tt) cc_final: 0.8766 (tp) REVERT: B 4147 GLU cc_start: 0.8203 (tt0) cc_final: 0.7507 (mt-10) REVERT: B 4154 ARG cc_start: 0.7760 (mtm180) cc_final: 0.7522 (mtm180) REVERT: B 4158 PHE cc_start: 0.6896 (m-80) cc_final: 0.6496 (m-80) REVERT: B 4794 MET cc_start: 0.7265 (mmm) cc_final: 0.6905 (mmm) REVERT: B 4796 MET cc_start: 0.7959 (mmt) cc_final: 0.7608 (mmt) REVERT: B 4837 MET cc_start: 0.7835 (tpp) cc_final: 0.7214 (tpp) REVERT: B 4947 GLN cc_start: 0.7751 (tp40) cc_final: 0.7039 (tt0) REVERT: B 5000 GLU cc_start: 0.7766 (mm-30) cc_final: 0.7038 (mm-30) REVERT: B 5011 MET cc_start: 0.8345 (ttm) cc_final: 0.7752 (ttm) REVERT: B 5030 TYR cc_start: 0.8404 (m-80) cc_final: 0.7648 (m-10) REVERT: B 5031 GLU cc_start: 0.7760 (pp20) cc_final: 0.7285 (pp20) REVERT: C 33 LEU cc_start: 0.7271 (tp) cc_final: 0.6605 (pp) REVERT: C 68 GLU cc_start: 0.6655 (mp0) cc_final: 0.6128 (mp0) REVERT: E 81 MET cc_start: 0.7270 (ttm) cc_final: 0.6976 (ttt) REVERT: E 123 THR cc_start: 0.8730 (t) cc_final: 0.8476 (p) REVERT: E 261 ARG cc_start: 0.6789 (mtp85) cc_final: 0.5913 (ptm160) REVERT: E 485 SER cc_start: 0.9026 (m) cc_final: 0.8519 (t) REVERT: E 616 SER cc_start: 0.8840 (p) cc_final: 0.8452 (t) REVERT: E 702 TRP cc_start: 0.7375 (t-100) cc_final: 0.6918 (t-100) REVERT: E 722 TRP cc_start: 0.7682 (m100) cc_final: 0.7215 (m100) REVERT: E 802 PHE cc_start: 0.4901 (t80) cc_final: 0.4662 (t80) REVERT: E 960 MET cc_start: 0.5036 (mmp) cc_final: 0.4795 (tpp) REVERT: E 961 MET cc_start: 0.2259 (mtm) cc_final: 0.1866 (tmm) REVERT: E 1079 LYS cc_start: 0.7959 (mttp) cc_final: 0.7667 (mttm) REVERT: E 1133 HIS cc_start: 0.8459 (t-90) cc_final: 0.8249 (t-90) REVERT: E 1141 ARG cc_start: 0.7642 (ptp-170) cc_final: 0.7433 (ptp-170) REVERT: E 1152 MET cc_start: 0.7789 (mtm) cc_final: 0.7521 (ttm) REVERT: E 1648 MET cc_start: 0.7630 (ptp) cc_final: 0.7290 (ptt) REVERT: E 1987 MET cc_start: 0.7399 (mtp) cc_final: 0.6100 (mmt) REVERT: E 2007 ILE cc_start: 0.7444 (mm) cc_final: 0.7174 (mm) REVERT: E 2119 ARG cc_start: 0.7838 (ttm-80) cc_final: 0.7495 (mtp85) REVERT: E 2130 ASP cc_start: 0.7870 (t0) cc_final: 0.7261 (t0) REVERT: E 2177 ASN cc_start: 0.7226 (t0) cc_final: 0.7003 (m-40) REVERT: E 2209 MET cc_start: 0.7356 (ttm) cc_final: 0.7002 (ttm) REVERT: E 2253 ASP cc_start: 0.8217 (t0) cc_final: 0.7693 (t0) REVERT: E 2287 LEU cc_start: 0.8939 (mt) cc_final: 0.8738 (mt) REVERT: E 2324 TRP cc_start: 0.7008 (p-90) cc_final: 0.5997 (p-90) REVERT: E 2583 MET cc_start: 0.3340 (mmt) cc_final: 0.2142 (ptm) REVERT: E 2622 HIS cc_start: 0.7120 (p90) cc_final: 0.6729 (p90) REVERT: E 3634 MET cc_start: 0.6658 (mmp) cc_final: 0.6190 (mmp) REVERT: E 3727 LYS cc_start: 0.7530 (mtpt) cc_final: 0.7090 (mmtt) REVERT: E 3754 GLU cc_start: 0.7466 (mm-30) cc_final: 0.7054 (tm-30) REVERT: E 3777 MET cc_start: 0.8134 (mmt) cc_final: 0.7737 (mmt) REVERT: E 3855 ASN cc_start: 0.7192 (t0) cc_final: 0.6787 (t0) REVERT: E 3870 MET cc_start: 0.7478 (ptm) cc_final: 0.7233 (ptm) REVERT: E 3954 LYS cc_start: 0.8063 (tttt) cc_final: 0.7717 (ttpp) REVERT: E 4037 ARG cc_start: 0.6639 (mtp85) cc_final: 0.5903 (mtp85) REVERT: E 4147 GLU cc_start: 0.8250 (tt0) cc_final: 0.7594 (mt-10) REVERT: E 4154 ARG cc_start: 0.7729 (mtm180) cc_final: 0.7425 (mtm-85) REVERT: E 4155 LEU cc_start: 0.7060 (tp) cc_final: 0.6845 (tt) REVERT: E 4158 PHE cc_start: 0.6912 (m-80) cc_final: 0.6499 (m-80) REVERT: E 4199 GLN cc_start: 0.7339 (OUTLIER) cc_final: 0.7062 (mt0) REVERT: E 4794 MET cc_start: 0.7333 (mmm) cc_final: 0.6924 (mmm) REVERT: E 4796 MET cc_start: 0.7930 (mmt) cc_final: 0.7566 (mmt) REVERT: E 4837 MET cc_start: 0.7603 (tpp) cc_final: 0.7199 (tpp) REVERT: E 4947 GLN cc_start: 0.7743 (tp40) cc_final: 0.6835 (tt0) REVERT: E 5000 GLU cc_start: 0.7811 (mm-30) cc_final: 0.7044 (mm-30) REVERT: E 5031 GLU cc_start: 0.7760 (pp20) cc_final: 0.7271 (pp20) REVERT: F 33 LEU cc_start: 0.7235 (tp) cc_final: 0.6603 (pp) REVERT: F 52 MET cc_start: 0.6838 (ttm) cc_final: 0.6533 (ttm) REVERT: F 68 GLU cc_start: 0.6661 (mp0) cc_final: 0.6297 (mp0) REVERT: H 81 MET cc_start: 0.7180 (ttm) cc_final: 0.6926 (ttt) REVERT: H 123 THR cc_start: 0.8715 (t) cc_final: 0.8465 (p) REVERT: H 261 ARG cc_start: 0.6814 (mtp85) cc_final: 0.5919 (ptm160) REVERT: H 458 GLU cc_start: 0.8031 (mt-10) cc_final: 0.7733 (mm-30) REVERT: H 485 SER cc_start: 0.8978 (m) cc_final: 0.8483 (t) REVERT: H 702 TRP cc_start: 0.7638 (t-100) cc_final: 0.7107 (t-100) REVERT: H 722 TRP cc_start: 0.7688 (m100) cc_final: 0.7225 (m100) REVERT: H 802 PHE cc_start: 0.5003 (t80) cc_final: 0.4796 (t80) REVERT: H 960 MET cc_start: 0.5037 (mmp) cc_final: 0.4800 (tpp) REVERT: H 961 MET cc_start: 0.2299 (mtm) cc_final: 0.1917 (tmm) REVERT: H 1141 ARG cc_start: 0.7625 (ptp-170) cc_final: 0.7416 (ptp-170) REVERT: H 1152 MET cc_start: 0.7851 (mtm) cc_final: 0.7627 (ttm) REVERT: H 1170 MET cc_start: 0.6582 (OUTLIER) cc_final: 0.5773 (mtm) REVERT: H 1648 MET cc_start: 0.7640 (ptp) cc_final: 0.7316 (ptt) REVERT: H 1655 GLU cc_start: 0.7736 (mt-10) cc_final: 0.7263 (tm-30) REVERT: H 1866 MET cc_start: 0.7661 (ttm) cc_final: 0.7433 (ttp) REVERT: H 1987 MET cc_start: 0.7358 (mtp) cc_final: 0.6033 (mmt) REVERT: H 2007 ILE cc_start: 0.7471 (mm) cc_final: 0.7240 (mm) REVERT: H 2119 ARG cc_start: 0.7829 (ttm-80) cc_final: 0.7512 (mtp85) REVERT: H 2130 ASP cc_start: 0.7906 (t0) cc_final: 0.7304 (t0) REVERT: H 2177 ASN cc_start: 0.7234 (t0) cc_final: 0.7014 (m-40) REVERT: H 2197 ASN cc_start: 0.8558 (m-40) cc_final: 0.8239 (m110) REVERT: H 2209 MET cc_start: 0.7284 (ttm) cc_final: 0.6855 (ttm) REVERT: H 2253 ASP cc_start: 0.8253 (t0) cc_final: 0.7922 (t0) REVERT: H 2324 TRP cc_start: 0.7042 (p-90) cc_final: 0.6058 (p-90) REVERT: H 2583 MET cc_start: 0.3429 (mmt) cc_final: 0.2438 (ttp) REVERT: H 2622 HIS cc_start: 0.7031 (p90) cc_final: 0.6701 (p90) REVERT: H 3659 LEU cc_start: 0.8777 (tp) cc_final: 0.8464 (mt) REVERT: H 3727 LYS cc_start: 0.7598 (mtpt) cc_final: 0.7189 (mmtt) REVERT: H 3754 GLU cc_start: 0.7454 (mm-30) cc_final: 0.7043 (tm-30) REVERT: H 3777 MET cc_start: 0.7687 (OUTLIER) cc_final: 0.7156 (mtp) REVERT: H 3855 ASN cc_start: 0.7154 (t0) cc_final: 0.6742 (t0) REVERT: H 3870 MET cc_start: 0.7494 (ptm) cc_final: 0.7265 (ptm) REVERT: H 3954 LYS cc_start: 0.8090 (tttt) cc_final: 0.7847 (ttpp) REVERT: H 4001 ASP cc_start: 0.7488 (t70) cc_final: 0.6749 (t70) REVERT: H 4032 ASN cc_start: 0.8348 (t0) cc_final: 0.8065 (t0) REVERT: H 4040 VAL cc_start: 0.6764 (t) cc_final: 0.6341 (p) REVERT: H 4145 LEU cc_start: 0.8986 (tt) cc_final: 0.8752 (tp) REVERT: H 4154 ARG cc_start: 0.7714 (mtm180) cc_final: 0.7452 (mtm180) REVERT: H 4158 PHE cc_start: 0.6928 (m-80) cc_final: 0.6499 (m-80) REVERT: H 4794 MET cc_start: 0.7380 (mmm) cc_final: 0.7023 (mmm) REVERT: H 4796 MET cc_start: 0.7937 (mmt) cc_final: 0.7584 (mmt) REVERT: H 4837 MET cc_start: 0.7797 (tpp) cc_final: 0.7572 (tpp) REVERT: H 4947 GLN cc_start: 0.7741 (tp40) cc_final: 0.7101 (tt0) REVERT: H 5000 GLU cc_start: 0.7732 (mm-30) cc_final: 0.7014 (mm-30) REVERT: H 5031 GLU cc_start: 0.7716 (pp20) cc_final: 0.7243 (pp20) REVERT: I 33 LEU cc_start: 0.7322 (tp) cc_final: 0.6689 (pp) REVERT: I 68 GLU cc_start: 0.6649 (mp0) cc_final: 0.6184 (mp0) REVERT: K 23 GLN cc_start: 0.6442 (mt0) cc_final: 0.6174 (mt0) REVERT: K 81 MET cc_start: 0.7191 (ttm) cc_final: 0.6913 (ttt) REVERT: K 261 ARG cc_start: 0.6787 (mtp85) cc_final: 0.5918 (ptm160) REVERT: K 458 GLU cc_start: 0.8057 (mt-10) cc_final: 0.7747 (mm-30) REVERT: K 485 SER cc_start: 0.8987 (m) cc_final: 0.8491 (t) REVERT: K 702 TRP cc_start: 0.7509 (t-100) cc_final: 0.6970 (t-100) REVERT: K 722 TRP cc_start: 0.7650 (m100) cc_final: 0.7158 (m100) REVERT: K 802 PHE cc_start: 0.5028 (t80) cc_final: 0.4814 (t80) REVERT: K 960 MET cc_start: 0.5053 (mmp) cc_final: 0.4807 (tpp) REVERT: K 961 MET cc_start: 0.2333 (mtm) cc_final: 0.1892 (tmm) REVERT: K 1114 GLU cc_start: 0.7447 (pt0) cc_final: 0.7131 (pt0) REVERT: K 1141 ARG cc_start: 0.7635 (ptp-170) cc_final: 0.7428 (ptp-170) REVERT: K 1152 MET cc_start: 0.7822 (mtm) cc_final: 0.7363 (ttm) REVERT: K 1223 PHE cc_start: 0.8436 (m-80) cc_final: 0.8202 (m-10) REVERT: K 1648 MET cc_start: 0.7554 (ptp) cc_final: 0.7214 (ptt) REVERT: K 1655 GLU cc_start: 0.7760 (mt-10) cc_final: 0.7348 (tm-30) REVERT: K 1987 MET cc_start: 0.7370 (mtp) cc_final: 0.6036 (mmt) REVERT: K 2007 ILE cc_start: 0.7463 (mm) cc_final: 0.7212 (mm) REVERT: K 2008 ASN cc_start: 0.8320 (m-40) cc_final: 0.7998 (m110) REVERT: K 2119 ARG cc_start: 0.7809 (ttm-80) cc_final: 0.7493 (mtp85) REVERT: K 2130 ASP cc_start: 0.7858 (t0) cc_final: 0.7023 (t0) REVERT: K 2154 MET cc_start: 0.8461 (mmm) cc_final: 0.8115 (mmm) REVERT: K 2209 MET cc_start: 0.7364 (ttm) cc_final: 0.6938 (ttm) REVERT: K 2253 ASP cc_start: 0.8191 (t0) cc_final: 0.7678 (t0) REVERT: K 2324 TRP cc_start: 0.7053 (p-90) cc_final: 0.5994 (p-90) REVERT: K 2583 MET cc_start: 0.3620 (mmt) cc_final: 0.2477 (ttp) REVERT: K 2622 HIS cc_start: 0.7028 (p90) cc_final: 0.6698 (p90) REVERT: K 3659 LEU cc_start: 0.8858 (mt) cc_final: 0.8506 (mt) REVERT: K 3727 LYS cc_start: 0.7620 (mtpt) cc_final: 0.7202 (mmtt) REVERT: K 3754 GLU cc_start: 0.7470 (mm-30) cc_final: 0.7050 (tm-30) REVERT: K 3855 ASN cc_start: 0.7184 (t0) cc_final: 0.6774 (t0) REVERT: K 3870 MET cc_start: 0.7459 (ptm) cc_final: 0.7213 (ptm) REVERT: K 3954 LYS cc_start: 0.8052 (tttt) cc_final: 0.7820 (ttpp) REVERT: K 3979 ARG cc_start: 0.8230 (mtm-85) cc_final: 0.7611 (mtp85) REVERT: K 4001 ASP cc_start: 0.7496 (t70) cc_final: 0.6759 (t70) REVERT: K 4040 VAL cc_start: 0.6809 (t) cc_final: 0.6607 (p) REVERT: K 4145 LEU cc_start: 0.8964 (tt) cc_final: 0.8722 (tp) REVERT: K 4147 GLU cc_start: 0.8224 (tt0) cc_final: 0.7413 (mt-10) REVERT: K 4154 ARG cc_start: 0.7740 (mtm180) cc_final: 0.7417 (mtm-85) REVERT: K 4158 PHE cc_start: 0.6894 (m-80) cc_final: 0.6477 (m-80) REVERT: K 4794 MET cc_start: 0.7296 (mmm) cc_final: 0.6932 (mmm) REVERT: K 4796 MET cc_start: 0.7957 (mmt) cc_final: 0.7612 (mmt) REVERT: K 4947 GLN cc_start: 0.7736 (tp40) cc_final: 0.6826 (tt0) REVERT: K 5000 GLU cc_start: 0.7733 (mm-30) cc_final: 0.7036 (mm-30) REVERT: K 5030 TYR cc_start: 0.8378 (m-80) cc_final: 0.7703 (m-10) REVERT: K 5031 GLU cc_start: 0.7734 (pp20) cc_final: 0.7241 (pp20) REVERT: L 33 LEU cc_start: 0.7307 (tp) cc_final: 0.6670 (pp) REVERT: L 68 GLU cc_start: 0.6630 (mp0) cc_final: 0.6229 (mp0) outliers start: 246 outliers final: 200 residues processed: 2135 average time/residue: 0.8757 time to fit residues: 3355.6721 Evaluate side-chains 2074 residues out of total 12836 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 203 poor density : 1871 time to evaluate : 9.187 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 2 VAL Chi-restraints excluded: chain A residue 39 SER Chi-restraints excluded: chain B residue 170 ILE Chi-restraints excluded: chain B residue 201 ASN Chi-restraints excluded: chain B residue 202 MET Chi-restraints excluded: chain B residue 254 THR Chi-restraints excluded: chain B residue 308 HIS Chi-restraints excluded: chain B residue 436 LEU Chi-restraints excluded: chain B residue 499 THR Chi-restraints excluded: chain B residue 635 THR Chi-restraints excluded: chain B residue 639 ASN Chi-restraints excluded: chain B residue 705 ASN Chi-restraints excluded: chain B residue 720 HIS Chi-restraints excluded: chain B residue 746 CYS Chi-restraints excluded: chain B residue 760 ASN Chi-restraints excluded: chain B residue 780 VAL Chi-restraints excluded: chain B residue 1021 LEU Chi-restraints excluded: chain B residue 1113 VAL Chi-restraints excluded: chain B residue 1123 VAL Chi-restraints excluded: chain B residue 1164 LEU Chi-restraints excluded: chain B residue 1169 LEU Chi-restraints excluded: chain B residue 1511 HIS Chi-restraints excluded: chain B residue 1554 VAL Chi-restraints excluded: chain B residue 1582 SER Chi-restraints excluded: chain B residue 1597 MET Chi-restraints excluded: chain B residue 1600 LEU Chi-restraints excluded: chain B residue 1736 VAL Chi-restraints excluded: chain B residue 1761 HIS Chi-restraints excluded: chain B residue 1769 THR Chi-restraints excluded: chain B residue 1813 LEU Chi-restraints excluded: chain B residue 2045 ILE Chi-restraints excluded: chain B residue 2112 VAL Chi-restraints excluded: chain B residue 2165 SER Chi-restraints excluded: chain B residue 2233 CYS Chi-restraints excluded: chain B residue 2289 LEU Chi-restraints excluded: chain B residue 2306 CYS Chi-restraints excluded: chain B residue 2519 LEU Chi-restraints excluded: chain B residue 2547 MET Chi-restraints excluded: chain B residue 2569 LEU Chi-restraints excluded: chain B residue 3646 CYS Chi-restraints excluded: chain B residue 3650 LEU Chi-restraints excluded: chain B residue 3659 LEU Chi-restraints excluded: chain B residue 3748 PHE Chi-restraints excluded: chain B residue 3834 CYS Chi-restraints excluded: chain B residue 4049 ASN Chi-restraints excluded: chain B residue 4083 ILE Chi-restraints excluded: chain B residue 4143 THR Chi-restraints excluded: chain B residue 4575 LEU Chi-restraints excluded: chain B residue 4780 VAL Chi-restraints excluded: chain B residue 4924 VAL Chi-restraints excluded: chain B residue 4926 LEU Chi-restraints excluded: chain B residue 4936 ASP Chi-restraints excluded: chain D residue 2 VAL Chi-restraints excluded: chain D residue 39 SER Chi-restraints excluded: chain D residue 44 LYS Chi-restraints excluded: chain E residue 201 ASN Chi-restraints excluded: chain E residue 254 THR Chi-restraints excluded: chain E residue 308 HIS Chi-restraints excluded: chain E residue 436 LEU Chi-restraints excluded: chain E residue 499 THR Chi-restraints excluded: chain E residue 635 THR Chi-restraints excluded: chain E residue 639 ASN Chi-restraints excluded: chain E residue 705 ASN Chi-restraints excluded: chain E residue 720 HIS Chi-restraints excluded: chain E residue 760 ASN Chi-restraints excluded: chain E residue 780 VAL Chi-restraints excluded: chain E residue 793 LEU Chi-restraints excluded: chain E residue 1123 VAL Chi-restraints excluded: chain E residue 1169 LEU Chi-restraints excluded: chain E residue 1511 HIS Chi-restraints excluded: chain E residue 1554 VAL Chi-restraints excluded: chain E residue 1600 LEU Chi-restraints excluded: chain E residue 1604 SER Chi-restraints excluded: chain E residue 1761 HIS Chi-restraints excluded: chain E residue 1769 THR Chi-restraints excluded: chain E residue 1813 LEU Chi-restraints excluded: chain E residue 2045 ILE Chi-restraints excluded: chain E residue 2112 VAL Chi-restraints excluded: chain E residue 2165 SER Chi-restraints excluded: chain E residue 2233 CYS Chi-restraints excluded: chain E residue 2289 LEU Chi-restraints excluded: chain E residue 2306 CYS Chi-restraints excluded: chain E residue 2519 LEU Chi-restraints excluded: chain E residue 2547 MET Chi-restraints excluded: chain E residue 2569 LEU Chi-restraints excluded: chain E residue 2623 LEU Chi-restraints excluded: chain E residue 3646 CYS Chi-restraints excluded: chain E residue 3650 LEU Chi-restraints excluded: chain E residue 3748 PHE Chi-restraints excluded: chain E residue 3834 CYS Chi-restraints excluded: chain E residue 3924 SER Chi-restraints excluded: chain E residue 4049 ASN Chi-restraints excluded: chain E residue 4083 ILE Chi-restraints excluded: chain E residue 4143 THR Chi-restraints excluded: chain E residue 4199 GLN Chi-restraints excluded: chain E residue 4575 LEU Chi-restraints excluded: chain E residue 4667 VAL Chi-restraints excluded: chain E residue 4668 ILE Chi-restraints excluded: chain E residue 4780 VAL Chi-restraints excluded: chain E residue 4839 VAL Chi-restraints excluded: chain E residue 4916 ILE Chi-restraints excluded: chain E residue 4924 VAL Chi-restraints excluded: chain E residue 4926 LEU Chi-restraints excluded: chain E residue 4936 ASP Chi-restraints excluded: chain G residue 2 VAL Chi-restraints excluded: chain G residue 39 SER Chi-restraints excluded: chain H residue 201 ASN Chi-restraints excluded: chain H residue 254 THR Chi-restraints excluded: chain H residue 308 HIS Chi-restraints excluded: chain H residue 499 THR Chi-restraints excluded: chain H residue 635 THR Chi-restraints excluded: chain H residue 639 ASN Chi-restraints excluded: chain H residue 705 ASN Chi-restraints excluded: chain H residue 720 HIS Chi-restraints excluded: chain H residue 744 VAL Chi-restraints excluded: chain H residue 760 ASN Chi-restraints excluded: chain H residue 780 VAL Chi-restraints excluded: chain H residue 1021 LEU Chi-restraints excluded: chain H residue 1123 VAL Chi-restraints excluded: chain H residue 1164 LEU Chi-restraints excluded: chain H residue 1170 MET Chi-restraints excluded: chain H residue 1511 HIS Chi-restraints excluded: chain H residue 1554 VAL Chi-restraints excluded: chain H residue 1600 LEU Chi-restraints excluded: chain H residue 1761 HIS Chi-restraints excluded: chain H residue 1769 THR Chi-restraints excluded: chain H residue 1813 LEU Chi-restraints excluded: chain H residue 2112 VAL Chi-restraints excluded: chain H residue 2165 SER Chi-restraints excluded: chain H residue 2233 CYS Chi-restraints excluded: chain H residue 2289 LEU Chi-restraints excluded: chain H residue 2306 CYS Chi-restraints excluded: chain H residue 2519 LEU Chi-restraints excluded: chain H residue 2547 MET Chi-restraints excluded: chain H residue 3646 CYS Chi-restraints excluded: chain H residue 3650 LEU Chi-restraints excluded: chain H residue 3707 THR Chi-restraints excluded: chain H residue 3716 TYR Chi-restraints excluded: chain H residue 3748 PHE Chi-restraints excluded: chain H residue 3777 MET Chi-restraints excluded: chain H residue 3834 CYS Chi-restraints excluded: chain H residue 3857 ASP Chi-restraints excluded: chain H residue 3924 SER Chi-restraints excluded: chain H residue 4049 ASN Chi-restraints excluded: chain H residue 4083 ILE Chi-restraints excluded: chain H residue 4143 THR Chi-restraints excluded: chain H residue 4575 LEU Chi-restraints excluded: chain H residue 4667 VAL Chi-restraints excluded: chain H residue 4780 VAL Chi-restraints excluded: chain H residue 4821 LEU Chi-restraints excluded: chain H residue 4924 VAL Chi-restraints excluded: chain H residue 4926 LEU Chi-restraints excluded: chain H residue 4936 ASP Chi-restraints excluded: chain J residue 2 VAL Chi-restraints excluded: chain J residue 25 HIS Chi-restraints excluded: chain J residue 39 SER Chi-restraints excluded: chain K residue 201 ASN Chi-restraints excluded: chain K residue 202 MET Chi-restraints excluded: chain K residue 254 THR Chi-restraints excluded: chain K residue 308 HIS Chi-restraints excluded: chain K residue 499 THR Chi-restraints excluded: chain K residue 635 THR Chi-restraints excluded: chain K residue 639 ASN Chi-restraints excluded: chain K residue 705 ASN Chi-restraints excluded: chain K residue 720 HIS Chi-restraints excluded: chain K residue 760 ASN Chi-restraints excluded: chain K residue 780 VAL Chi-restraints excluded: chain K residue 793 LEU Chi-restraints excluded: chain K residue 816 LEU Chi-restraints excluded: chain K residue 1021 LEU Chi-restraints excluded: chain K residue 1113 VAL Chi-restraints excluded: chain K residue 1123 VAL Chi-restraints excluded: chain K residue 1164 LEU Chi-restraints excluded: chain K residue 1466 LEU Chi-restraints excluded: chain K residue 1511 HIS Chi-restraints excluded: chain K residue 1554 VAL Chi-restraints excluded: chain K residue 1600 LEU Chi-restraints excluded: chain K residue 1604 SER Chi-restraints excluded: chain K residue 1761 HIS Chi-restraints excluded: chain K residue 1769 THR Chi-restraints excluded: chain K residue 1813 LEU Chi-restraints excluded: chain K residue 2112 VAL Chi-restraints excluded: chain K residue 2165 SER Chi-restraints excluded: chain K residue 2186 ILE Chi-restraints excluded: chain K residue 2233 CYS Chi-restraints excluded: chain K residue 2289 LEU Chi-restraints excluded: chain K residue 2306 CYS Chi-restraints excluded: chain K residue 2519 LEU Chi-restraints excluded: chain K residue 2547 MET Chi-restraints excluded: chain K residue 2569 LEU Chi-restraints excluded: chain K residue 3646 CYS Chi-restraints excluded: chain K residue 3650 LEU Chi-restraints excluded: chain K residue 3748 PHE Chi-restraints excluded: chain K residue 4049 ASN Chi-restraints excluded: chain K residue 4083 ILE Chi-restraints excluded: chain K residue 4143 THR Chi-restraints excluded: chain K residue 4575 LEU Chi-restraints excluded: chain K residue 4667 VAL Chi-restraints excluded: chain K residue 4780 VAL Chi-restraints excluded: chain K residue 4839 VAL Chi-restraints excluded: chain K residue 4912 VAL Chi-restraints excluded: chain K residue 4924 VAL Chi-restraints excluded: chain K residue 4926 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1608 random chunks: chunk 1445 optimal weight: 20.0000 chunk 1099 optimal weight: 0.5980 chunk 759 optimal weight: 2.9990 chunk 161 optimal weight: 0.8980 chunk 698 optimal weight: 2.9990 chunk 982 optimal weight: 2.9990 chunk 1468 optimal weight: 30.0000 chunk 1554 optimal weight: 8.9990 chunk 767 optimal weight: 0.9980 chunk 1391 optimal weight: 6.9990 chunk 418 optimal weight: 2.9990 overall best weight: 1.6984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 25 HIS B 255 HIS B 576 ASN B 582 HIS ** B 760 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 838 HIS ** B 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1018 ASN B1511 HIS B2012 HIS ** B2128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2248 GLN ** B2442 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3776 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4804 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 25 HIS E 255 HIS E 576 ASN E 582 HIS E 838 HIS ** E 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E1511 HIS ** E1598 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E2012 HIS ** E2128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2248 GLN E3776 GLN ** E4804 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 197 GLN H 255 HIS H 576 ASN H 582 HIS H 838 HIS ** H 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H1511 HIS ** H1598 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H2012 HIS ** H2128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H3776 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H4804 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 255 HIS K 576 ASN K 760 ASN K 838 HIS ** K 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K1511 HIS ** K1598 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K2248 GLN ** K2442 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K3776 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K3922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K4804 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6966 moved from start: 0.3379 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.063 116476 Z= 0.276 Angle : 0.563 12.124 158816 Z= 0.283 Chirality : 0.040 0.170 18904 Planarity : 0.004 0.078 20480 Dihedral : 3.420 28.836 16996 Min Nonbonded Distance : 2.115 Molprobity Statistics. All-atom Clashscore : 8.07 Ramachandran Plot: Outliers : 0.01 % Allowed : 2.65 % Favored : 97.34 % Rotamer: Outliers : 3.41 % Allowed : 14.12 % Favored : 82.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.11 (0.07), residues: 14468 helix: 0.89 (0.06), residues: 6824 sheet: -0.64 (0.13), residues: 1588 loop : -0.97 (0.08), residues: 6056 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP K1626 HIS 0.036 0.001 HIS E1511 PHE 0.037 0.002 PHE H1962 TYR 0.018 0.002 TYR K1089 ARG 0.009 0.001 ARG K1759 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28936 Ramachandran restraints generated. 14468 Oldfield, 0 Emsley, 14468 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28936 Ramachandran restraints generated. 14468 Oldfield, 0 Emsley, 14468 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2295 residues out of total 12836 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 339 poor density : 1956 time to evaluate : 8.537 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: A 27 THR cc_start: 0.7419 (m) cc_final: 0.7139 (p) REVERT: A 48 PHE cc_start: 0.7931 (p90) cc_final: 0.7723 (p90) REVERT: A 100 ASP cc_start: 0.7465 (t0) cc_final: 0.6994 (t0) REVERT: B 62 LEU cc_start: 0.5920 (mp) cc_final: 0.5054 (tt) REVERT: B 81 MET cc_start: 0.7259 (ttm) cc_final: 0.6945 (ttt) REVERT: B 261 ARG cc_start: 0.6940 (mtp85) cc_final: 0.6002 (ptm160) REVERT: B 262 LEU cc_start: 0.7842 (OUTLIER) cc_final: 0.7528 (pp) REVERT: B 309 THR cc_start: 0.7372 (p) cc_final: 0.7138 (p) REVERT: B 356 TRP cc_start: 0.7484 (m100) cc_final: 0.7189 (m-10) REVERT: B 485 SER cc_start: 0.8987 (m) cc_final: 0.8507 (t) REVERT: B 616 SER cc_start: 0.8886 (p) cc_final: 0.8565 (t) REVERT: B 702 TRP cc_start: 0.7593 (t-100) cc_final: 0.6948 (t-100) REVERT: B 722 TRP cc_start: 0.7690 (m100) cc_final: 0.7180 (m100) REVERT: B 960 MET cc_start: 0.4983 (mmp) cc_final: 0.4753 (tpp) REVERT: B 961 MET cc_start: 0.2294 (mtm) cc_final: 0.1774 (tmm) REVERT: B 1114 GLU cc_start: 0.7428 (pt0) cc_final: 0.7193 (pt0) REVERT: B 1133 HIS cc_start: 0.8543 (t-90) cc_final: 0.8271 (t-90) REVERT: B 1152 MET cc_start: 0.7718 (mtm) cc_final: 0.7491 (mtm) REVERT: B 1223 PHE cc_start: 0.8402 (m-80) cc_final: 0.8169 (m-10) REVERT: B 1626 TRP cc_start: 0.7352 (m100) cc_final: 0.6933 (m100) REVERT: B 1648 MET cc_start: 0.7684 (ptp) cc_final: 0.7330 (ptt) REVERT: B 1655 GLU cc_start: 0.7676 (mt-10) cc_final: 0.7167 (tm-30) REVERT: B 1987 MET cc_start: 0.7473 (mtp) cc_final: 0.6108 (mmt) REVERT: B 2007 ILE cc_start: 0.7515 (mm) cc_final: 0.7247 (mm) REVERT: B 2119 ARG cc_start: 0.7846 (ttm-80) cc_final: 0.7454 (mtp85) REVERT: B 2130 ASP cc_start: 0.7914 (t0) cc_final: 0.7638 (t0) REVERT: B 2253 ASP cc_start: 0.8238 (t0) cc_final: 0.7703 (t0) REVERT: B 2324 TRP cc_start: 0.7045 (p-90) cc_final: 0.5893 (p-90) REVERT: B 2418 HIS cc_start: 0.4896 (t70) cc_final: 0.4151 (t-170) REVERT: B 2583 MET cc_start: 0.3300 (mmt) cc_final: 0.1883 (ptm) REVERT: B 2622 HIS cc_start: 0.6945 (p90) cc_final: 0.6667 (p90) REVERT: B 3412 LEU cc_start: 0.7384 (mt) cc_final: 0.7116 (tt) REVERT: B 3634 MET cc_start: 0.6587 (mmp) cc_final: 0.6099 (mmp) REVERT: B 3727 LYS cc_start: 0.7648 (mtpt) cc_final: 0.7269 (mmtt) REVERT: B 3855 ASN cc_start: 0.7307 (t0) cc_final: 0.6857 (t0) REVERT: B 3870 MET cc_start: 0.7596 (ptm) cc_final: 0.7295 (ptm) REVERT: B 3954 LYS cc_start: 0.8063 (tttt) cc_final: 0.7771 (ttpp) REVERT: B 3979 ARG cc_start: 0.8228 (mtm-85) cc_final: 0.7725 (mtp85) REVERT: B 4010 GLU cc_start: 0.7838 (mm-30) cc_final: 0.7457 (mm-30) REVERT: B 4037 ARG cc_start: 0.6748 (mtp85) cc_final: 0.6080 (mtp85) REVERT: B 4145 LEU cc_start: 0.9050 (OUTLIER) cc_final: 0.8748 (tp) REVERT: B 4147 GLU cc_start: 0.8288 (tt0) cc_final: 0.7591 (mt-10) REVERT: B 4154 ARG cc_start: 0.7847 (mtm180) cc_final: 0.7564 (mtm-85) REVERT: B 4158 PHE cc_start: 0.6815 (m-80) cc_final: 0.6441 (m-80) REVERT: B 4653 PHE cc_start: 0.8180 (t80) cc_final: 0.7611 (t80) REVERT: B 4794 MET cc_start: 0.7113 (mmm) cc_final: 0.6791 (mmm) REVERT: B 4796 MET cc_start: 0.7960 (mmt) cc_final: 0.7570 (mmt) REVERT: B 4816 MET cc_start: 0.8070 (ttp) cc_final: 0.7778 (ttt) REVERT: B 4837 MET cc_start: 0.7761 (tpp) cc_final: 0.7134 (tpp) REVERT: B 4947 GLN cc_start: 0.7728 (tp40) cc_final: 0.7104 (tt0) REVERT: B 5000 GLU cc_start: 0.7833 (mm-30) cc_final: 0.7105 (mm-30) REVERT: B 5030 TYR cc_start: 0.8399 (m-80) cc_final: 0.7785 (m-10) REVERT: B 5031 GLU cc_start: 0.7689 (pp20) cc_final: 0.7279 (pp20) REVERT: C 33 LEU cc_start: 0.7111 (tp) cc_final: 0.6419 (pp) REVERT: C 68 GLU cc_start: 0.6749 (mp0) cc_final: 0.6544 (mp0) REVERT: E 62 LEU cc_start: 0.5951 (mp) cc_final: 0.5091 (tt) REVERT: E 81 MET cc_start: 0.7374 (ttm) cc_final: 0.6994 (ttt) REVERT: E 261 ARG cc_start: 0.6950 (mtp85) cc_final: 0.6037 (ptm160) REVERT: E 262 LEU cc_start: 0.7832 (OUTLIER) cc_final: 0.7511 (pp) REVERT: E 485 SER cc_start: 0.8997 (m) cc_final: 0.8524 (t) REVERT: E 616 SER cc_start: 0.8912 (p) cc_final: 0.8592 (t) REVERT: E 667 MET cc_start: 0.5999 (ttm) cc_final: 0.5754 (ptm) REVERT: E 702 TRP cc_start: 0.7558 (t-100) cc_final: 0.6891 (t-100) REVERT: E 722 TRP cc_start: 0.7714 (m100) cc_final: 0.7277 (m100) REVERT: E 960 MET cc_start: 0.4984 (mmp) cc_final: 0.4780 (tpp) REVERT: E 961 MET cc_start: 0.2244 (mtm) cc_final: 0.1769 (tmm) REVERT: E 1114 GLU cc_start: 0.7405 (pt0) cc_final: 0.6847 (pt0) REVERT: E 1152 MET cc_start: 0.7796 (mtm) cc_final: 0.7566 (mtm) REVERT: E 1223 PHE cc_start: 0.8385 (m-80) cc_final: 0.8151 (m-10) REVERT: E 1599 MET cc_start: 0.6295 (ttm) cc_final: 0.6051 (ttt) REVERT: E 1648 MET cc_start: 0.7699 (ptp) cc_final: 0.7364 (ptt) REVERT: E 1655 GLU cc_start: 0.7695 (mt-10) cc_final: 0.7211 (tm-30) REVERT: E 1987 MET cc_start: 0.7456 (mtp) cc_final: 0.6116 (mmt) REVERT: E 2007 ILE cc_start: 0.7503 (mm) cc_final: 0.7267 (mm) REVERT: E 2119 ARG cc_start: 0.7886 (ttm-80) cc_final: 0.7479 (mtp85) REVERT: E 2130 ASP cc_start: 0.7901 (t0) cc_final: 0.7219 (t0) REVERT: E 2177 ASN cc_start: 0.7264 (t0) cc_final: 0.7020 (m-40) REVERT: E 2199 MET cc_start: 0.8353 (mmm) cc_final: 0.6981 (mmm) REVERT: E 2253 ASP cc_start: 0.8203 (t0) cc_final: 0.7724 (t0) REVERT: E 2324 TRP cc_start: 0.7040 (p-90) cc_final: 0.5902 (p-90) REVERT: E 2360 ARG cc_start: 0.8240 (mmp80) cc_final: 0.8028 (mmp-170) REVERT: E 2583 MET cc_start: 0.3291 (mmt) cc_final: 0.1988 (ptm) REVERT: E 2622 HIS cc_start: 0.7015 (p90) cc_final: 0.6694 (p90) REVERT: E 3412 LEU cc_start: 0.7355 (mt) cc_final: 0.7084 (tt) REVERT: E 3634 MET cc_start: 0.6600 (mmp) cc_final: 0.6125 (mmp) REVERT: E 3727 LYS cc_start: 0.7618 (mtpt) cc_final: 0.7243 (mmtt) REVERT: E 3855 ASN cc_start: 0.7267 (t0) cc_final: 0.6820 (t0) REVERT: E 3870 MET cc_start: 0.7619 (ptm) cc_final: 0.7318 (ptm) REVERT: E 3954 LYS cc_start: 0.8064 (tttt) cc_final: 0.7772 (ttpp) REVERT: E 4010 GLU cc_start: 0.7841 (mm-30) cc_final: 0.7492 (mm-30) REVERT: E 4037 ARG cc_start: 0.6674 (mtp85) cc_final: 0.6121 (mtp85) REVERT: E 4147 GLU cc_start: 0.8272 (tt0) cc_final: 0.7637 (mt-10) REVERT: E 4794 MET cc_start: 0.7107 (mmm) cc_final: 0.6855 (mmm) REVERT: E 4796 MET cc_start: 0.7941 (mmt) cc_final: 0.7548 (mmt) REVERT: E 4837 MET cc_start: 0.7781 (tpp) cc_final: 0.7542 (tpp) REVERT: E 4947 GLN cc_start: 0.7729 (tp40) cc_final: 0.7113 (tt0) REVERT: E 5000 GLU cc_start: 0.7871 (mm-30) cc_final: 0.7102 (mm-30) REVERT: E 5031 GLU cc_start: 0.7713 (pp20) cc_final: 0.7275 (pp20) REVERT: F 33 LEU cc_start: 0.7079 (tp) cc_final: 0.6403 (pp) REVERT: F 52 MET cc_start: 0.6766 (ttm) cc_final: 0.6523 (ttt) REVERT: F 68 GLU cc_start: 0.6785 (mp0) cc_final: 0.6322 (mp0) REVERT: H 62 LEU cc_start: 0.5909 (mp) cc_final: 0.5050 (tt) REVERT: H 81 MET cc_start: 0.7321 (ttm) cc_final: 0.6965 (ttt) REVERT: H 123 THR cc_start: 0.8716 (t) cc_final: 0.8436 (p) REVERT: H 261 ARG cc_start: 0.6996 (mtp85) cc_final: 0.6079 (ptm160) REVERT: H 262 LEU cc_start: 0.7843 (OUTLIER) cc_final: 0.7509 (pp) REVERT: H 458 GLU cc_start: 0.8068 (mt-10) cc_final: 0.7790 (mm-30) REVERT: H 485 SER cc_start: 0.8971 (m) cc_final: 0.8494 (t) REVERT: H 616 SER cc_start: 0.8903 (p) cc_final: 0.8574 (t) REVERT: H 702 TRP cc_start: 0.7748 (t-100) cc_final: 0.7018 (t-100) REVERT: H 722 TRP cc_start: 0.7737 (m100) cc_final: 0.7282 (m100) REVERT: H 960 MET cc_start: 0.4944 (mmp) cc_final: 0.4743 (tpp) REVERT: H 961 MET cc_start: 0.2283 (mtm) cc_final: 0.1826 (tmm) REVERT: H 1018 ASN cc_start: 0.6247 (OUTLIER) cc_final: 0.5110 (t0) REVERT: H 1152 MET cc_start: 0.7919 (mtm) cc_final: 0.7690 (mtm) REVERT: H 1170 MET cc_start: 0.6514 (OUTLIER) cc_final: 0.5704 (mtm) REVERT: H 1223 PHE cc_start: 0.8438 (m-80) cc_final: 0.8173 (m-10) REVERT: H 1230 MET cc_start: 0.7606 (mtt) cc_final: 0.7309 (mtt) REVERT: H 1599 MET cc_start: 0.6411 (ttm) cc_final: 0.6186 (ttt) REVERT: H 1648 MET cc_start: 0.7701 (ptp) cc_final: 0.7368 (ptt) REVERT: H 1655 GLU cc_start: 0.7665 (mt-10) cc_final: 0.7114 (tm-30) REVERT: H 1987 MET cc_start: 0.7417 (mtp) cc_final: 0.6050 (mmt) REVERT: H 2007 ILE cc_start: 0.7528 (mm) cc_final: 0.7310 (mm) REVERT: H 2119 ARG cc_start: 0.7866 (ttm-80) cc_final: 0.7431 (mtp85) REVERT: H 2130 ASP cc_start: 0.7858 (t0) cc_final: 0.7211 (t0) REVERT: H 2251 MET cc_start: 0.9454 (tpp) cc_final: 0.9163 (tpp) REVERT: H 2253 ASP cc_start: 0.8233 (t0) cc_final: 0.7666 (t0) REVERT: H 2324 TRP cc_start: 0.7072 (p-90) cc_final: 0.5942 (p-90) REVERT: H 2360 ARG cc_start: 0.8235 (mmp80) cc_final: 0.7965 (mmp-170) REVERT: H 2583 MET cc_start: 0.3385 (mmt) cc_final: 0.2197 (ttp) REVERT: H 2622 HIS cc_start: 0.7043 (p90) cc_final: 0.6769 (p90) REVERT: H 3634 MET cc_start: 0.6676 (mmp) cc_final: 0.6201 (mmp) REVERT: H 3727 LYS cc_start: 0.7613 (mtpt) cc_final: 0.7238 (mmtt) REVERT: H 3855 ASN cc_start: 0.7153 (t0) cc_final: 0.6750 (t0) REVERT: H 3870 MET cc_start: 0.7628 (ptm) cc_final: 0.7341 (ptm) REVERT: H 3954 LYS cc_start: 0.8059 (tttt) cc_final: 0.7783 (ttpp) REVERT: H 4001 ASP cc_start: 0.7497 (t70) cc_final: 0.6757 (t70) REVERT: H 4037 ARG cc_start: 0.6720 (mtp85) cc_final: 0.6104 (mtp85) REVERT: H 4154 ARG cc_start: 0.7783 (mtm180) cc_final: 0.7424 (mtm-85) REVERT: H 4155 LEU cc_start: 0.7310 (tp) cc_final: 0.7108 (tt) REVERT: H 4158 PHE cc_start: 0.6866 (m-80) cc_final: 0.6428 (m-80) REVERT: H 4627 TYR cc_start: 0.6358 (t80) cc_final: 0.6000 (m-80) REVERT: H 4653 PHE cc_start: 0.8106 (t80) cc_final: 0.7551 (t80) REVERT: H 4794 MET cc_start: 0.7159 (mmm) cc_final: 0.6846 (mmm) REVERT: H 4796 MET cc_start: 0.7939 (mmt) cc_final: 0.7559 (mmt) REVERT: H 4837 MET cc_start: 0.7913 (tpp) cc_final: 0.7427 (tpp) REVERT: H 4947 GLN cc_start: 0.7729 (tp40) cc_final: 0.7128 (tt0) REVERT: H 5000 GLU cc_start: 0.7868 (mm-30) cc_final: 0.7130 (mm-30) REVERT: H 5031 GLU cc_start: 0.7661 (pp20) cc_final: 0.7252 (pp20) REVERT: I 33 LEU cc_start: 0.7198 (tp) cc_final: 0.6534 (pp) REVERT: I 68 GLU cc_start: 0.6743 (mp0) cc_final: 0.6389 (mp0) REVERT: J 94 ASN cc_start: 0.7993 (t0) cc_final: 0.7715 (m-40) REVERT: K 23 GLN cc_start: 0.6476 (mt0) cc_final: 0.6147 (mt0) REVERT: K 62 LEU cc_start: 0.5911 (mp) cc_final: 0.5044 (tt) REVERT: K 81 MET cc_start: 0.7233 (ttm) cc_final: 0.6937 (ttt) REVERT: K 261 ARG cc_start: 0.6921 (mtp85) cc_final: 0.6021 (ptm160) REVERT: K 262 LEU cc_start: 0.7847 (OUTLIER) cc_final: 0.7534 (pp) REVERT: K 458 GLU cc_start: 0.8074 (mt-10) cc_final: 0.7791 (mm-30) REVERT: K 485 SER cc_start: 0.8987 (m) cc_final: 0.8517 (t) REVERT: K 616 SER cc_start: 0.8877 (p) cc_final: 0.8547 (t) REVERT: K 702 TRP cc_start: 0.7708 (t-100) cc_final: 0.6978 (t-100) REVERT: K 722 TRP cc_start: 0.7711 (m100) cc_final: 0.7217 (m100) REVERT: K 960 MET cc_start: 0.4953 (mmp) cc_final: 0.4743 (tpp) REVERT: K 961 MET cc_start: 0.2298 (mtm) cc_final: 0.1780 (tmm) REVERT: K 1114 GLU cc_start: 0.7459 (pt0) cc_final: 0.7227 (pt0) REVERT: K 1152 MET cc_start: 0.7895 (mtm) cc_final: 0.7634 (mtm) REVERT: K 1223 PHE cc_start: 0.8464 (m-80) cc_final: 0.8213 (m-10) REVERT: K 1230 MET cc_start: 0.7623 (mtt) cc_final: 0.7320 (mtt) REVERT: K 1599 MET cc_start: 0.6358 (ttm) cc_final: 0.6132 (ttt) REVERT: K 1648 MET cc_start: 0.7644 (ptp) cc_final: 0.7294 (ptt) REVERT: K 1655 GLU cc_start: 0.7695 (mt-10) cc_final: 0.7194 (tm-30) REVERT: K 1987 MET cc_start: 0.7431 (mtp) cc_final: 0.6054 (mmt) REVERT: K 2007 ILE cc_start: 0.7513 (mm) cc_final: 0.7264 (mm) REVERT: K 2008 ASN cc_start: 0.8224 (m-40) cc_final: 0.7900 (m110) REVERT: K 2045 ILE cc_start: 0.7738 (tt) cc_final: 0.7522 (tt) REVERT: K 2119 ARG cc_start: 0.7897 (ttm-80) cc_final: 0.7489 (mtp85) REVERT: K 2130 ASP cc_start: 0.7887 (t0) cc_final: 0.7229 (t0) REVERT: K 2253 ASP cc_start: 0.8258 (t0) cc_final: 0.7712 (t0) REVERT: K 2324 TRP cc_start: 0.7074 (p-90) cc_final: 0.5921 (p-90) REVERT: K 2360 ARG cc_start: 0.8231 (mmp80) cc_final: 0.7963 (mmp-170) REVERT: K 2583 MET cc_start: 0.3364 (mmt) cc_final: 0.1963 (ptm) REVERT: K 2622 HIS cc_start: 0.7051 (p90) cc_final: 0.6781 (p90) REVERT: K 3659 LEU cc_start: 0.8861 (mt) cc_final: 0.8497 (mt) REVERT: K 3727 LYS cc_start: 0.7626 (mtpt) cc_final: 0.7247 (mmtt) REVERT: K 3855 ASN cc_start: 0.7186 (t0) cc_final: 0.6780 (t0) REVERT: K 3870 MET cc_start: 0.7600 (ptm) cc_final: 0.7318 (ptm) REVERT: K 3954 LYS cc_start: 0.8036 (tttt) cc_final: 0.7753 (ttpp) REVERT: K 3979 ARG cc_start: 0.8245 (mtm-85) cc_final: 0.7733 (mtp85) REVERT: K 4037 ARG cc_start: 0.7115 (mtp85) cc_final: 0.6891 (mtp85) REVERT: K 4040 VAL cc_start: 0.6952 (t) cc_final: 0.6703 (p) REVERT: K 4147 GLU cc_start: 0.8278 (tt0) cc_final: 0.7619 (mt-10) REVERT: K 4154 ARG cc_start: 0.7823 (mtm180) cc_final: 0.7454 (mtm-85) REVERT: K 4155 LEU cc_start: 0.7255 (tp) cc_final: 0.7025 (tt) REVERT: K 4158 PHE cc_start: 0.6856 (m-80) cc_final: 0.6413 (m-80) REVERT: K 4653 PHE cc_start: 0.8065 (t80) cc_final: 0.7514 (t80) REVERT: K 4794 MET cc_start: 0.7136 (mmm) cc_final: 0.6817 (mmm) REVERT: K 4796 MET cc_start: 0.7964 (mmt) cc_final: 0.7583 (mmt) REVERT: K 4837 MET cc_start: 0.7847 (tpp) cc_final: 0.7332 (tpp) REVERT: K 5000 GLU cc_start: 0.7807 (mm-30) cc_final: 0.7105 (mm-30) REVERT: K 5031 GLU cc_start: 0.7679 (pp20) cc_final: 0.7262 (pp20) REVERT: L 33 LEU cc_start: 0.7131 (tp) cc_final: 0.6425 (pp) REVERT: L 68 GLU cc_start: 0.6699 (mp0) cc_final: 0.6319 (mp0) outliers start: 339 outliers final: 270 residues processed: 2131 average time/residue: 0.8694 time to fit residues: 3345.0716 Evaluate side-chains 2156 residues out of total 12836 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 277 poor density : 1879 time to evaluate : 8.443 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 2 VAL Chi-restraints excluded: chain A residue 25 HIS Chi-restraints excluded: chain A residue 39 SER Chi-restraints excluded: chain B residue 20 VAL Chi-restraints excluded: chain B residue 170 ILE Chi-restraints excluded: chain B residue 201 ASN Chi-restraints excluded: chain B residue 202 MET Chi-restraints excluded: chain B residue 255 HIS Chi-restraints excluded: chain B residue 262 LEU Chi-restraints excluded: chain B residue 308 HIS Chi-restraints excluded: chain B residue 358 THR Chi-restraints excluded: chain B residue 418 LEU Chi-restraints excluded: chain B residue 499 THR Chi-restraints excluded: chain B residue 571 SER Chi-restraints excluded: chain B residue 635 THR Chi-restraints excluded: chain B residue 639 ASN Chi-restraints excluded: chain B residue 705 ASN Chi-restraints excluded: chain B residue 716 PHE Chi-restraints excluded: chain B residue 720 HIS Chi-restraints excluded: chain B residue 746 CYS Chi-restraints excluded: chain B residue 760 ASN Chi-restraints excluded: chain B residue 780 VAL Chi-restraints excluded: chain B residue 787 VAL Chi-restraints excluded: chain B residue 1113 VAL Chi-restraints excluded: chain B residue 1123 VAL Chi-restraints excluded: chain B residue 1155 LEU Chi-restraints excluded: chain B residue 1164 LEU Chi-restraints excluded: chain B residue 1169 LEU Chi-restraints excluded: chain B residue 1511 HIS Chi-restraints excluded: chain B residue 1554 VAL Chi-restraints excluded: chain B residue 1555 LEU Chi-restraints excluded: chain B residue 1597 MET Chi-restraints excluded: chain B residue 1600 LEU Chi-restraints excluded: chain B residue 1761 HIS Chi-restraints excluded: chain B residue 1769 THR Chi-restraints excluded: chain B residue 1813 LEU Chi-restraints excluded: chain B residue 2112 VAL Chi-restraints excluded: chain B residue 2163 ILE Chi-restraints excluded: chain B residue 2165 SER Chi-restraints excluded: chain B residue 2289 LEU Chi-restraints excluded: chain B residue 2306 CYS Chi-restraints excluded: chain B residue 2424 MET Chi-restraints excluded: chain B residue 2430 LEU Chi-restraints excluded: chain B residue 2519 LEU Chi-restraints excluded: chain B residue 2547 MET Chi-restraints excluded: chain B residue 2569 LEU Chi-restraints excluded: chain B residue 2607 CYS Chi-restraints excluded: chain B residue 3646 CYS Chi-restraints excluded: chain B residue 3650 LEU Chi-restraints excluded: chain B residue 3707 THR Chi-restraints excluded: chain B residue 3748 PHE Chi-restraints excluded: chain B residue 3834 CYS Chi-restraints excluded: chain B residue 3907 THR Chi-restraints excluded: chain B residue 3990 VAL Chi-restraints excluded: chain B residue 4049 ASN Chi-restraints excluded: chain B residue 4083 ILE Chi-restraints excluded: chain B residue 4143 THR Chi-restraints excluded: chain B residue 4145 LEU Chi-restraints excluded: chain B residue 4575 LEU Chi-restraints excluded: chain B residue 4649 THR Chi-restraints excluded: chain B residue 4667 VAL Chi-restraints excluded: chain B residue 4712 ASN Chi-restraints excluded: chain B residue 4780 VAL Chi-restraints excluded: chain B residue 4821 LEU Chi-restraints excluded: chain B residue 4839 VAL Chi-restraints excluded: chain B residue 4848 LEU Chi-restraints excluded: chain B residue 4912 VAL Chi-restraints excluded: chain B residue 4916 ILE Chi-restraints excluded: chain B residue 4924 VAL Chi-restraints excluded: chain B residue 4926 LEU Chi-restraints excluded: chain B residue 4936 ASP Chi-restraints excluded: chain D residue 2 VAL Chi-restraints excluded: chain D residue 25 HIS Chi-restraints excluded: chain D residue 39 SER Chi-restraints excluded: chain D residue 44 LYS Chi-restraints excluded: chain E residue 20 VAL Chi-restraints excluded: chain E residue 201 ASN Chi-restraints excluded: chain E residue 255 HIS Chi-restraints excluded: chain E residue 262 LEU Chi-restraints excluded: chain E residue 308 HIS Chi-restraints excluded: chain E residue 418 LEU Chi-restraints excluded: chain E residue 499 THR Chi-restraints excluded: chain E residue 571 SER Chi-restraints excluded: chain E residue 635 THR Chi-restraints excluded: chain E residue 639 ASN Chi-restraints excluded: chain E residue 705 ASN Chi-restraints excluded: chain E residue 716 PHE Chi-restraints excluded: chain E residue 720 HIS Chi-restraints excluded: chain E residue 760 ASN Chi-restraints excluded: chain E residue 780 VAL Chi-restraints excluded: chain E residue 787 VAL Chi-restraints excluded: chain E residue 1021 LEU Chi-restraints excluded: chain E residue 1123 VAL Chi-restraints excluded: chain E residue 1169 LEU Chi-restraints excluded: chain E residue 1511 HIS Chi-restraints excluded: chain E residue 1554 VAL Chi-restraints excluded: chain E residue 1555 LEU Chi-restraints excluded: chain E residue 1600 LEU Chi-restraints excluded: chain E residue 1604 SER Chi-restraints excluded: chain E residue 1761 HIS Chi-restraints excluded: chain E residue 1769 THR Chi-restraints excluded: chain E residue 1813 LEU Chi-restraints excluded: chain E residue 2112 VAL Chi-restraints excluded: chain E residue 2163 ILE Chi-restraints excluded: chain E residue 2165 SER Chi-restraints excluded: chain E residue 2233 CYS Chi-restraints excluded: chain E residue 2289 LEU Chi-restraints excluded: chain E residue 2306 CYS Chi-restraints excluded: chain E residue 2519 LEU Chi-restraints excluded: chain E residue 2547 MET Chi-restraints excluded: chain E residue 2569 LEU Chi-restraints excluded: chain E residue 2607 CYS Chi-restraints excluded: chain E residue 2609 MET Chi-restraints excluded: chain E residue 3646 CYS Chi-restraints excluded: chain E residue 3650 LEU Chi-restraints excluded: chain E residue 3659 LEU Chi-restraints excluded: chain E residue 3707 THR Chi-restraints excluded: chain E residue 3748 PHE Chi-restraints excluded: chain E residue 3776 GLN Chi-restraints excluded: chain E residue 3834 CYS Chi-restraints excluded: chain E residue 3907 THR Chi-restraints excluded: chain E residue 3924 SER Chi-restraints excluded: chain E residue 3990 VAL Chi-restraints excluded: chain E residue 4040 VAL Chi-restraints excluded: chain E residue 4049 ASN Chi-restraints excluded: chain E residue 4083 ILE Chi-restraints excluded: chain E residue 4143 THR Chi-restraints excluded: chain E residue 4550 LEU Chi-restraints excluded: chain E residue 4575 LEU Chi-restraints excluded: chain E residue 4649 THR Chi-restraints excluded: chain E residue 4667 VAL Chi-restraints excluded: chain E residue 4668 ILE Chi-restraints excluded: chain E residue 4712 ASN Chi-restraints excluded: chain E residue 4780 VAL Chi-restraints excluded: chain E residue 4821 LEU Chi-restraints excluded: chain E residue 4839 VAL Chi-restraints excluded: chain E residue 4848 LEU Chi-restraints excluded: chain E residue 4912 VAL Chi-restraints excluded: chain E residue 4924 VAL Chi-restraints excluded: chain E residue 4926 LEU Chi-restraints excluded: chain E residue 4936 ASP Chi-restraints excluded: chain G residue 2 VAL Chi-restraints excluded: chain G residue 39 SER Chi-restraints excluded: chain G residue 44 LYS Chi-restraints excluded: chain H residue 20 VAL Chi-restraints excluded: chain H residue 201 ASN Chi-restraints excluded: chain H residue 202 MET Chi-restraints excluded: chain H residue 255 HIS Chi-restraints excluded: chain H residue 262 LEU Chi-restraints excluded: chain H residue 308 HIS Chi-restraints excluded: chain H residue 418 LEU Chi-restraints excluded: chain H residue 499 THR Chi-restraints excluded: chain H residue 571 SER Chi-restraints excluded: chain H residue 635 THR Chi-restraints excluded: chain H residue 639 ASN Chi-restraints excluded: chain H residue 705 ASN Chi-restraints excluded: chain H residue 716 PHE Chi-restraints excluded: chain H residue 720 HIS Chi-restraints excluded: chain H residue 744 VAL Chi-restraints excluded: chain H residue 760 ASN Chi-restraints excluded: chain H residue 780 VAL Chi-restraints excluded: chain H residue 787 VAL Chi-restraints excluded: chain H residue 1018 ASN Chi-restraints excluded: chain H residue 1021 LEU Chi-restraints excluded: chain H residue 1113 VAL Chi-restraints excluded: chain H residue 1123 VAL Chi-restraints excluded: chain H residue 1164 LEU Chi-restraints excluded: chain H residue 1169 LEU Chi-restraints excluded: chain H residue 1170 MET Chi-restraints excluded: chain H residue 1431 THR Chi-restraints excluded: chain H residue 1511 HIS Chi-restraints excluded: chain H residue 1554 VAL Chi-restraints excluded: chain H residue 1555 LEU Chi-restraints excluded: chain H residue 1600 LEU Chi-restraints excluded: chain H residue 1761 HIS Chi-restraints excluded: chain H residue 1769 THR Chi-restraints excluded: chain H residue 1813 LEU Chi-restraints excluded: chain H residue 2112 VAL Chi-restraints excluded: chain H residue 2163 ILE Chi-restraints excluded: chain H residue 2165 SER Chi-restraints excluded: chain H residue 2233 CYS Chi-restraints excluded: chain H residue 2289 LEU Chi-restraints excluded: chain H residue 2306 CYS Chi-restraints excluded: chain H residue 2424 MET Chi-restraints excluded: chain H residue 2519 LEU Chi-restraints excluded: chain H residue 2547 MET Chi-restraints excluded: chain H residue 2607 CYS Chi-restraints excluded: chain H residue 3646 CYS Chi-restraints excluded: chain H residue 3650 LEU Chi-restraints excluded: chain H residue 3707 THR Chi-restraints excluded: chain H residue 3716 TYR Chi-restraints excluded: chain H residue 3748 PHE Chi-restraints excluded: chain H residue 3834 CYS Chi-restraints excluded: chain H residue 3857 ASP Chi-restraints excluded: chain H residue 3907 THR Chi-restraints excluded: chain H residue 3990 VAL Chi-restraints excluded: chain H residue 4049 ASN Chi-restraints excluded: chain H residue 4083 ILE Chi-restraints excluded: chain H residue 4143 THR Chi-restraints excluded: chain H residue 4550 LEU Chi-restraints excluded: chain H residue 4575 LEU Chi-restraints excluded: chain H residue 4649 THR Chi-restraints excluded: chain H residue 4712 ASN Chi-restraints excluded: chain H residue 4780 VAL Chi-restraints excluded: chain H residue 4821 LEU Chi-restraints excluded: chain H residue 4848 LEU Chi-restraints excluded: chain H residue 4912 VAL Chi-restraints excluded: chain H residue 4924 VAL Chi-restraints excluded: chain H residue 4926 LEU Chi-restraints excluded: chain H residue 4936 ASP Chi-restraints excluded: chain J residue 2 VAL Chi-restraints excluded: chain J residue 39 SER Chi-restraints excluded: chain K residue 20 VAL Chi-restraints excluded: chain K residue 201 ASN Chi-restraints excluded: chain K residue 202 MET Chi-restraints excluded: chain K residue 255 HIS Chi-restraints excluded: chain K residue 262 LEU Chi-restraints excluded: chain K residue 308 HIS Chi-restraints excluded: chain K residue 418 LEU Chi-restraints excluded: chain K residue 499 THR Chi-restraints excluded: chain K residue 571 SER Chi-restraints excluded: chain K residue 635 THR Chi-restraints excluded: chain K residue 639 ASN Chi-restraints excluded: chain K residue 705 ASN Chi-restraints excluded: chain K residue 716 PHE Chi-restraints excluded: chain K residue 720 HIS Chi-restraints excluded: chain K residue 760 ASN Chi-restraints excluded: chain K residue 780 VAL Chi-restraints excluded: chain K residue 787 VAL Chi-restraints excluded: chain K residue 816 LEU Chi-restraints excluded: chain K residue 1018 ASN Chi-restraints excluded: chain K residue 1021 LEU Chi-restraints excluded: chain K residue 1113 VAL Chi-restraints excluded: chain K residue 1123 VAL Chi-restraints excluded: chain K residue 1155 LEU Chi-restraints excluded: chain K residue 1164 LEU Chi-restraints excluded: chain K residue 1169 LEU Chi-restraints excluded: chain K residue 1255 TYR Chi-restraints excluded: chain K residue 1511 HIS Chi-restraints excluded: chain K residue 1554 VAL Chi-restraints excluded: chain K residue 1555 LEU Chi-restraints excluded: chain K residue 1600 LEU Chi-restraints excluded: chain K residue 1604 SER Chi-restraints excluded: chain K residue 1761 HIS Chi-restraints excluded: chain K residue 1769 THR Chi-restraints excluded: chain K residue 1813 LEU Chi-restraints excluded: chain K residue 2112 VAL Chi-restraints excluded: chain K residue 2165 SER Chi-restraints excluded: chain K residue 2186 ILE Chi-restraints excluded: chain K residue 2289 LEU Chi-restraints excluded: chain K residue 2306 CYS Chi-restraints excluded: chain K residue 2424 MET Chi-restraints excluded: chain K residue 2519 LEU Chi-restraints excluded: chain K residue 2547 MET Chi-restraints excluded: chain K residue 2569 LEU Chi-restraints excluded: chain K residue 2607 CYS Chi-restraints excluded: chain K residue 3646 CYS Chi-restraints excluded: chain K residue 3650 LEU Chi-restraints excluded: chain K residue 3707 THR Chi-restraints excluded: chain K residue 3748 PHE Chi-restraints excluded: chain K residue 3834 CYS Chi-restraints excluded: chain K residue 3907 THR Chi-restraints excluded: chain K residue 3990 VAL Chi-restraints excluded: chain K residue 4049 ASN Chi-restraints excluded: chain K residue 4083 ILE Chi-restraints excluded: chain K residue 4143 THR Chi-restraints excluded: chain K residue 4575 LEU Chi-restraints excluded: chain K residue 4649 THR Chi-restraints excluded: chain K residue 4712 ASN Chi-restraints excluded: chain K residue 4780 VAL Chi-restraints excluded: chain K residue 4821 LEU Chi-restraints excluded: chain K residue 4839 VAL Chi-restraints excluded: chain K residue 4848 LEU Chi-restraints excluded: chain K residue 4912 VAL Chi-restraints excluded: chain K residue 4924 VAL Chi-restraints excluded: chain K residue 4926 LEU Chi-restraints excluded: chain K residue 4936 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1608 random chunks: chunk 1294 optimal weight: 3.9990 chunk 882 optimal weight: 10.0000 chunk 22 optimal weight: 2.9990 chunk 1157 optimal weight: 5.9990 chunk 641 optimal weight: 30.0000 chunk 1326 optimal weight: 3.9990 chunk 1074 optimal weight: 10.0000 chunk 1 optimal weight: 0.7980 chunk 793 optimal weight: 9.9990 chunk 1395 optimal weight: 0.5980 chunk 392 optimal weight: 3.9990 overall best weight: 2.4786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 23 GLN B 760 ASN ** B 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1511 HIS ** B1610 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2418 HIS ** B2442 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3776 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4804 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 203 ASN E 760 ASN ** E 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E1511 HIS ** E1598 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1610 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E2012 HIS ** E2128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2418 HIS E3776 GLN ** E4804 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 203 ASN H 760 ASN ** H 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H1018 ASN H1511 HIS ** H1598 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1610 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H1663 HIS ** H1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H2418 HIS ** H3776 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H4804 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 582 HIS ** K 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K1018 ASN K1511 HIS ** K1598 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K2012 HIS ** K2128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K2418 HIS ** K2442 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K3776 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K4804 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7028 moved from start: 0.3772 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.067 116476 Z= 0.374 Angle : 0.632 10.445 158816 Z= 0.322 Chirality : 0.042 0.203 18904 Planarity : 0.005 0.094 20480 Dihedral : 3.791 26.820 16996 Min Nonbonded Distance : 2.028 Molprobity Statistics. All-atom Clashscore : 9.22 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.03 % Favored : 96.97 % Rotamer: Outliers : 3.69 % Allowed : 14.95 % Favored : 81.36 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.11 (0.07), residues: 14468 helix: 0.94 (0.06), residues: 6808 sheet: -0.70 (0.13), residues: 1560 loop : -1.02 (0.08), residues: 6100 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.002 TRP H1005 HIS 0.038 0.002 HIS A 25 PHE 0.029 0.002 PHE H1962 TYR 0.017 0.002 TYR H4578 ARG 0.014 0.001 ARG K4701 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28936 Ramachandran restraints generated. 14468 Oldfield, 0 Emsley, 14468 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28936 Ramachandran restraints generated. 14468 Oldfield, 0 Emsley, 14468 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2286 residues out of total 12836 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 367 poor density : 1919 time to evaluate : 8.603 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 27 THR cc_start: 0.7459 (m) cc_final: 0.7051 (p) REVERT: A 100 ASP cc_start: 0.7506 (t0) cc_final: 0.7015 (t0) REVERT: B 62 LEU cc_start: 0.5893 (mp) cc_final: 0.4979 (tt) REVERT: B 81 MET cc_start: 0.7400 (ttm) cc_final: 0.6850 (ttt) REVERT: B 261 ARG cc_start: 0.7224 (mtp85) cc_final: 0.6188 (ptm160) REVERT: B 262 LEU cc_start: 0.7807 (OUTLIER) cc_final: 0.7526 (pp) REVERT: B 309 THR cc_start: 0.7639 (p) cc_final: 0.7421 (p) REVERT: B 438 LEU cc_start: 0.7305 (tp) cc_final: 0.6840 (tp) REVERT: B 485 SER cc_start: 0.9015 (m) cc_final: 0.8566 (t) REVERT: B 616 SER cc_start: 0.8906 (p) cc_final: 0.8636 (t) REVERT: B 702 TRP cc_start: 0.7844 (t-100) cc_final: 0.6935 (t-100) REVERT: B 722 TRP cc_start: 0.7781 (m100) cc_final: 0.7291 (m100) REVERT: B 960 MET cc_start: 0.4913 (mmp) cc_final: 0.4675 (tpp) REVERT: B 961 MET cc_start: 0.2410 (mtm) cc_final: 0.1936 (tmm) REVERT: B 1018 ASN cc_start: 0.5883 (m-40) cc_final: 0.5637 (m-40) REVERT: B 1114 GLU cc_start: 0.7553 (pt0) cc_final: 0.7153 (pt0) REVERT: B 1152 MET cc_start: 0.7805 (mtm) cc_final: 0.7531 (mtm) REVERT: B 1223 PHE cc_start: 0.8429 (m-80) cc_final: 0.8214 (m-10) REVERT: B 1585 LYS cc_start: 0.9056 (mptt) cc_final: 0.8773 (mttm) REVERT: B 1626 TRP cc_start: 0.7309 (m100) cc_final: 0.6725 (m100) REVERT: B 1655 GLU cc_start: 0.7527 (mt-10) cc_final: 0.6856 (tm-30) REVERT: B 1962 PHE cc_start: 0.8832 (t80) cc_final: 0.8625 (t80) REVERT: B 1987 MET cc_start: 0.7402 (mtp) cc_final: 0.6011 (mmt) REVERT: B 2007 ILE cc_start: 0.7590 (mm) cc_final: 0.7356 (mm) REVERT: B 2119 ARG cc_start: 0.7929 (ttm-80) cc_final: 0.7533 (mtp85) REVERT: B 2130 ASP cc_start: 0.8023 (t0) cc_final: 0.7306 (t0) REVERT: B 2253 ASP cc_start: 0.8163 (t0) cc_final: 0.7650 (t0) REVERT: B 2324 TRP cc_start: 0.7018 (p-90) cc_final: 0.5811 (p-90) REVERT: B 2583 MET cc_start: 0.3074 (mmt) cc_final: 0.1607 (ptt) REVERT: B 2622 HIS cc_start: 0.6910 (p90) cc_final: 0.6653 (p90) REVERT: B 3412 LEU cc_start: 0.7323 (mt) cc_final: 0.7063 (tt) REVERT: B 3634 MET cc_start: 0.6701 (mmp) cc_final: 0.6214 (mmp) REVERT: B 3727 LYS cc_start: 0.7697 (mtpt) cc_final: 0.7433 (mmtt) REVERT: B 3855 ASN cc_start: 0.7308 (t0) cc_final: 0.6905 (t0) REVERT: B 3954 LYS cc_start: 0.8121 (tttt) cc_final: 0.7805 (ttpp) REVERT: B 3979 ARG cc_start: 0.8225 (mtm-85) cc_final: 0.7673 (mtp85) REVERT: B 4145 LEU cc_start: 0.9039 (OUTLIER) cc_final: 0.8764 (tp) REVERT: B 4154 ARG cc_start: 0.7840 (mtm180) cc_final: 0.7588 (mtm-85) REVERT: B 4158 PHE cc_start: 0.6953 (m-80) cc_final: 0.6709 (m-80) REVERT: B 4627 TYR cc_start: 0.6351 (t80) cc_final: 0.5994 (m-80) REVERT: B 4653 PHE cc_start: 0.8122 (t80) cc_final: 0.7495 (t80) REVERT: B 4794 MET cc_start: 0.7118 (mmm) cc_final: 0.6768 (mmm) REVERT: B 4796 MET cc_start: 0.8000 (mmt) cc_final: 0.7606 (mmt) REVERT: B 4837 MET cc_start: 0.7861 (tpp) cc_final: 0.7275 (tpp) REVERT: B 4921 PHE cc_start: 0.7318 (t80) cc_final: 0.6888 (t80) REVERT: B 4947 GLN cc_start: 0.7729 (tp40) cc_final: 0.7092 (tt0) REVERT: B 4980 GLU cc_start: 0.7570 (mm-30) cc_final: 0.6801 (mm-30) REVERT: B 5000 GLU cc_start: 0.8015 (mm-30) cc_final: 0.7416 (mm-30) REVERT: B 5030 TYR cc_start: 0.8353 (m-80) cc_final: 0.7760 (m-10) REVERT: B 5031 GLU cc_start: 0.7726 (pp20) cc_final: 0.7329 (pp20) REVERT: C 33 LEU cc_start: 0.6870 (tp) cc_final: 0.6073 (pp) REVERT: E 62 LEU cc_start: 0.5922 (mp) cc_final: 0.5020 (tt) REVERT: E 81 MET cc_start: 0.7427 (ttm) cc_final: 0.6864 (ttt) REVERT: E 261 ARG cc_start: 0.7213 (mtp85) cc_final: 0.6093 (ptm160) REVERT: E 262 LEU cc_start: 0.7839 (OUTLIER) cc_final: 0.7557 (pp) REVERT: E 309 THR cc_start: 0.7730 (p) cc_final: 0.7503 (p) REVERT: E 438 LEU cc_start: 0.7328 (tp) cc_final: 0.6860 (tp) REVERT: E 485 SER cc_start: 0.9029 (m) cc_final: 0.8575 (t) REVERT: E 616 SER cc_start: 0.8916 (p) cc_final: 0.8657 (t) REVERT: E 667 MET cc_start: 0.6059 (ttm) cc_final: 0.5665 (ptm) REVERT: E 702 TRP cc_start: 0.7838 (t-100) cc_final: 0.6968 (t-100) REVERT: E 722 TRP cc_start: 0.7800 (m100) cc_final: 0.7365 (m100) REVERT: E 802 PHE cc_start: 0.8286 (m-80) cc_final: 0.8068 (m-10) REVERT: E 960 MET cc_start: 0.4912 (mmp) cc_final: 0.4677 (tpp) REVERT: E 961 MET cc_start: 0.2357 (mtm) cc_final: 0.1955 (tmm) REVERT: E 1114 GLU cc_start: 0.7507 (pt0) cc_final: 0.7044 (pt0) REVERT: E 1152 MET cc_start: 0.7816 (mtm) cc_final: 0.7542 (mtm) REVERT: E 1223 PHE cc_start: 0.8386 (m-80) cc_final: 0.8160 (m-10) REVERT: E 1585 LYS cc_start: 0.9035 (mptt) cc_final: 0.8748 (mttm) REVERT: E 1599 MET cc_start: 0.6562 (ttm) cc_final: 0.6315 (ttt) REVERT: E 1655 GLU cc_start: 0.7754 (OUTLIER) cc_final: 0.7107 (tm-30) REVERT: E 1987 MET cc_start: 0.7387 (mtp) cc_final: 0.6021 (mmt) REVERT: E 2007 ILE cc_start: 0.7598 (mm) cc_final: 0.7369 (mm) REVERT: E 2119 ARG cc_start: 0.7924 (ttm-80) cc_final: 0.7448 (mtp85) REVERT: E 2130 ASP cc_start: 0.8012 (t0) cc_final: 0.7248 (t0) REVERT: E 2177 ASN cc_start: 0.7372 (t0) cc_final: 0.7040 (m-40) REVERT: E 2209 MET cc_start: 0.7071 (ttm) cc_final: 0.6803 (ttm) REVERT: E 2253 ASP cc_start: 0.8182 (t0) cc_final: 0.7632 (t0) REVERT: E 2324 TRP cc_start: 0.6997 (p-90) cc_final: 0.5697 (p-90) REVERT: E 2583 MET cc_start: 0.3108 (mmt) cc_final: 0.1583 (ptm) REVERT: E 2622 HIS cc_start: 0.7003 (p90) cc_final: 0.6727 (p90) REVERT: E 3412 LEU cc_start: 0.7303 (mt) cc_final: 0.7052 (tt) REVERT: E 3634 MET cc_start: 0.6697 (mmp) cc_final: 0.6169 (mmp) REVERT: E 3727 LYS cc_start: 0.7702 (mtpt) cc_final: 0.7383 (mmtt) REVERT: E 3777 MET cc_start: 0.8002 (mmt) cc_final: 0.7576 (mmm) REVERT: E 3855 ASN cc_start: 0.7335 (t0) cc_final: 0.6903 (t0) REVERT: E 3954 LYS cc_start: 0.8119 (tttt) cc_final: 0.7805 (ttpp) REVERT: E 4034 MET cc_start: 0.6950 (ptp) cc_final: 0.6511 (ttp) REVERT: E 4037 ARG cc_start: 0.6876 (mtp85) cc_final: 0.6321 (mtp85) REVERT: E 4147 GLU cc_start: 0.8345 (tt0) cc_final: 0.7606 (mt-10) REVERT: E 4653 PHE cc_start: 0.8104 (t80) cc_final: 0.7468 (t80) REVERT: E 4794 MET cc_start: 0.7109 (mmm) cc_final: 0.6760 (mmm) REVERT: E 4796 MET cc_start: 0.7993 (mmt) cc_final: 0.7589 (mmt) REVERT: E 4837 MET cc_start: 0.7787 (tpp) cc_final: 0.7190 (tpp) REVERT: E 4921 PHE cc_start: 0.7326 (t80) cc_final: 0.6896 (t80) REVERT: E 4947 GLN cc_start: 0.7731 (tp40) cc_final: 0.7105 (tt0) REVERT: E 4980 GLU cc_start: 0.7534 (mm-30) cc_final: 0.6769 (mm-30) REVERT: E 5000 GLU cc_start: 0.8030 (mm-30) cc_final: 0.7388 (mm-30) REVERT: E 5030 TYR cc_start: 0.8337 (m-80) cc_final: 0.7848 (m-10) REVERT: F 33 LEU cc_start: 0.6882 (tp) cc_final: 0.6129 (pp) REVERT: G 48 PHE cc_start: 0.7929 (p90) cc_final: 0.7693 (p90) REVERT: H 62 LEU cc_start: 0.5884 (mp) cc_final: 0.4980 (tt) REVERT: H 81 MET cc_start: 0.7462 (ttm) cc_final: 0.6915 (ttt) REVERT: H 123 THR cc_start: 0.8735 (t) cc_final: 0.8417 (p) REVERT: H 261 ARG cc_start: 0.7191 (mtp85) cc_final: 0.6066 (ptm160) REVERT: H 262 LEU cc_start: 0.7825 (OUTLIER) cc_final: 0.7540 (pp) REVERT: H 293 LEU cc_start: 0.7302 (mt) cc_final: 0.7079 (mt) REVERT: H 309 THR cc_start: 0.7698 (p) cc_final: 0.7473 (p) REVERT: H 438 LEU cc_start: 0.7342 (tp) cc_final: 0.6885 (tp) REVERT: H 458 GLU cc_start: 0.8113 (mt-10) cc_final: 0.7848 (mm-30) REVERT: H 485 SER cc_start: 0.9008 (m) cc_final: 0.8556 (t) REVERT: H 616 SER cc_start: 0.8941 (p) cc_final: 0.8664 (t) REVERT: H 702 TRP cc_start: 0.7973 (t-100) cc_final: 0.6986 (t-100) REVERT: H 722 TRP cc_start: 0.7799 (m100) cc_final: 0.7365 (m100) REVERT: H 802 PHE cc_start: 0.8309 (m-80) cc_final: 0.8069 (m-10) REVERT: H 960 MET cc_start: 0.4919 (mmp) cc_final: 0.4702 (tpp) REVERT: H 961 MET cc_start: 0.2397 (mtm) cc_final: 0.1979 (tmm) REVERT: H 1114 GLU cc_start: 0.7508 (pt0) cc_final: 0.7002 (pt0) REVERT: H 1152 MET cc_start: 0.7943 (mtm) cc_final: 0.7705 (mtm) REVERT: H 1170 MET cc_start: 0.6453 (OUTLIER) cc_final: 0.5717 (mtm) REVERT: H 1223 PHE cc_start: 0.8456 (m-80) cc_final: 0.8249 (m-10) REVERT: H 1230 MET cc_start: 0.7748 (mtt) cc_final: 0.7446 (mtt) REVERT: H 1599 MET cc_start: 0.6558 (ttm) cc_final: 0.6317 (ttt) REVERT: H 1648 MET cc_start: 0.7744 (ptp) cc_final: 0.7454 (ptt) REVERT: H 1655 GLU cc_start: 0.7485 (mt-10) cc_final: 0.6874 (tm-30) REVERT: H 1987 MET cc_start: 0.7352 (mtp) cc_final: 0.5957 (mmt) REVERT: H 2119 ARG cc_start: 0.7904 (ttm-80) cc_final: 0.7445 (mtp85) REVERT: H 2130 ASP cc_start: 0.7925 (t0) cc_final: 0.7179 (t0) REVERT: H 2199 MET cc_start: 0.8326 (mmm) cc_final: 0.7150 (mmm) REVERT: H 2209 MET cc_start: 0.7264 (ttm) cc_final: 0.7032 (ttm) REVERT: H 2253 ASP cc_start: 0.8140 (t0) cc_final: 0.7640 (t0) REVERT: H 2324 TRP cc_start: 0.7017 (p-90) cc_final: 0.5724 (p-90) REVERT: H 2360 ARG cc_start: 0.8275 (mmp80) cc_final: 0.7926 (mmp-170) REVERT: H 2531 MET cc_start: 0.5647 (ptp) cc_final: 0.5439 (ptm) REVERT: H 2583 MET cc_start: 0.3034 (mmt) cc_final: 0.1582 (ptt) REVERT: H 2622 HIS cc_start: 0.6954 (p90) cc_final: 0.6718 (p90) REVERT: H 3412 LEU cc_start: 0.7303 (mt) cc_final: 0.7029 (tt) REVERT: H 3634 MET cc_start: 0.6754 (mmp) cc_final: 0.6229 (mmp) REVERT: H 3727 LYS cc_start: 0.7705 (mtpt) cc_final: 0.7383 (mmtt) REVERT: H 3855 ASN cc_start: 0.7232 (t0) cc_final: 0.6844 (t0) REVERT: H 3954 LYS cc_start: 0.8128 (tttt) cc_final: 0.7835 (ttpp) REVERT: H 4037 ARG cc_start: 0.6890 (mtp85) cc_final: 0.6322 (mtp85) REVERT: H 4627 TYR cc_start: 0.6541 (t80) cc_final: 0.6201 (m-80) REVERT: H 4653 PHE cc_start: 0.8178 (t80) cc_final: 0.7629 (t80) REVERT: H 4794 MET cc_start: 0.7151 (mmm) cc_final: 0.6812 (mmm) REVERT: H 4796 MET cc_start: 0.7983 (mmt) cc_final: 0.7600 (mmt) REVERT: H 4837 MET cc_start: 0.8018 (tpp) cc_final: 0.7274 (tpp) REVERT: H 4921 PHE cc_start: 0.7318 (t80) cc_final: 0.6880 (t80) REVERT: H 4947 GLN cc_start: 0.7705 (tp40) cc_final: 0.7085 (tt0) REVERT: H 4980 GLU cc_start: 0.7503 (mm-30) cc_final: 0.6755 (mm-30) REVERT: H 5000 GLU cc_start: 0.7996 (mm-30) cc_final: 0.7407 (mm-30) REVERT: H 5030 TYR cc_start: 0.8415 (m-80) cc_final: 0.8003 (m-10) REVERT: H 5031 GLU cc_start: 0.7689 (pp20) cc_final: 0.7281 (pp20) REVERT: I 33 LEU cc_start: 0.7053 (tp) cc_final: 0.6267 (pp) REVERT: K 23 GLN cc_start: 0.6553 (mt0) cc_final: 0.6162 (mt0) REVERT: K 62 LEU cc_start: 0.5921 (mp) cc_final: 0.5032 (tt) REVERT: K 81 MET cc_start: 0.7451 (ttm) cc_final: 0.6879 (ttt) REVERT: K 261 ARG cc_start: 0.7190 (mtp85) cc_final: 0.6176 (ptm160) REVERT: K 262 LEU cc_start: 0.7849 (OUTLIER) cc_final: 0.7562 (pp) REVERT: K 293 LEU cc_start: 0.7172 (mt) cc_final: 0.6961 (mt) REVERT: K 309 THR cc_start: 0.7651 (p) cc_final: 0.7434 (p) REVERT: K 438 LEU cc_start: 0.7310 (tp) cc_final: 0.6857 (tp) REVERT: K 458 GLU cc_start: 0.8112 (mt-10) cc_final: 0.7854 (mm-30) REVERT: K 485 SER cc_start: 0.9017 (m) cc_final: 0.8571 (t) REVERT: K 616 SER cc_start: 0.8887 (p) cc_final: 0.8621 (t) REVERT: K 702 TRP cc_start: 0.7938 (t-100) cc_final: 0.6972 (t-100) REVERT: K 722 TRP cc_start: 0.7738 (m100) cc_final: 0.7258 (m100) REVERT: K 960 MET cc_start: 0.4922 (mmp) cc_final: 0.4682 (tpp) REVERT: K 961 MET cc_start: 0.2390 (mtm) cc_final: 0.1955 (tmm) REVERT: K 1114 GLU cc_start: 0.7586 (pt0) cc_final: 0.7094 (pt0) REVERT: K 1152 MET cc_start: 0.7919 (mtm) cc_final: 0.7629 (mtm) REVERT: K 1223 PHE cc_start: 0.8448 (m-80) cc_final: 0.8192 (m-10) REVERT: K 1230 MET cc_start: 0.7678 (mtt) cc_final: 0.7397 (mtt) REVERT: K 1655 GLU cc_start: 0.7550 (mt-10) cc_final: 0.6887 (tm-30) REVERT: K 1962 PHE cc_start: 0.8821 (t80) cc_final: 0.8610 (t80) REVERT: K 1987 MET cc_start: 0.7366 (mtp) cc_final: 0.5963 (mmt) REVERT: K 2045 ILE cc_start: 0.7901 (tt) cc_final: 0.7642 (tt) REVERT: K 2119 ARG cc_start: 0.7838 (ttm-80) cc_final: 0.7470 (mtp85) REVERT: K 2130 ASP cc_start: 0.8004 (t0) cc_final: 0.7708 (t0) REVERT: K 2199 MET cc_start: 0.8349 (mmm) cc_final: 0.7485 (mmm) REVERT: K 2253 ASP cc_start: 0.8126 (t0) cc_final: 0.7614 (t0) REVERT: K 2324 TRP cc_start: 0.7023 (p-90) cc_final: 0.5779 (p-90) REVERT: K 2360 ARG cc_start: 0.8270 (mmp80) cc_final: 0.7916 (mmp-170) REVERT: K 2583 MET cc_start: 0.3164 (mmt) cc_final: 0.1694 (ptt) REVERT: K 2622 HIS cc_start: 0.6961 (p90) cc_final: 0.6741 (p90) REVERT: K 3412 LEU cc_start: 0.7393 (mt) cc_final: 0.7028 (tt) REVERT: K 3659 LEU cc_start: 0.8855 (mt) cc_final: 0.8491 (mt) REVERT: K 3727 LYS cc_start: 0.7742 (mtpt) cc_final: 0.7470 (mmtt) REVERT: K 3855 ASN cc_start: 0.7298 (t0) cc_final: 0.6900 (t0) REVERT: K 3954 LYS cc_start: 0.8095 (tttt) cc_final: 0.7809 (ttpp) REVERT: K 3979 ARG cc_start: 0.8199 (mtm-85) cc_final: 0.7675 (mtp85) REVERT: K 4040 VAL cc_start: 0.7078 (t) cc_final: 0.6838 (p) REVERT: K 4147 GLU cc_start: 0.8250 (tt0) cc_final: 0.7506 (mt-10) REVERT: K 4627 TYR cc_start: 0.6459 (t80) cc_final: 0.6148 (m-80) REVERT: K 4653 PHE cc_start: 0.8160 (t80) cc_final: 0.7580 (t80) REVERT: K 4794 MET cc_start: 0.7156 (mmm) cc_final: 0.6795 (mmm) REVERT: K 4796 MET cc_start: 0.7991 (mmt) cc_final: 0.7615 (mmt) REVERT: K 4837 MET cc_start: 0.7979 (tpp) cc_final: 0.7350 (tpp) REVERT: K 4921 PHE cc_start: 0.7342 (t80) cc_final: 0.6531 (t80) REVERT: K 4980 GLU cc_start: 0.7514 (mm-30) cc_final: 0.6762 (mm-30) REVERT: K 5000 GLU cc_start: 0.7972 (mm-30) cc_final: 0.7398 (mm-30) REVERT: K 5030 TYR cc_start: 0.8301 (m-80) cc_final: 0.8005 (m-10) REVERT: K 5031 GLU cc_start: 0.7720 (pp20) cc_final: 0.7304 (pp20) REVERT: L 33 LEU cc_start: 0.7025 (tp) cc_final: 0.6228 (pp) outliers start: 367 outliers final: 305 residues processed: 2111 average time/residue: 0.8694 time to fit residues: 3309.8471 Evaluate side-chains 2181 residues out of total 12836 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 312 poor density : 1869 time to evaluate : 7.647 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 2 VAL Chi-restraints excluded: chain A residue 6 THR Chi-restraints excluded: chain A residue 39 SER Chi-restraints excluded: chain B residue 20 VAL Chi-restraints excluded: chain B residue 72 SER Chi-restraints excluded: chain B residue 170 ILE Chi-restraints excluded: chain B residue 201 ASN Chi-restraints excluded: chain B residue 254 THR Chi-restraints excluded: chain B residue 255 HIS Chi-restraints excluded: chain B residue 262 LEU Chi-restraints excluded: chain B residue 308 HIS Chi-restraints excluded: chain B residue 339 ILE Chi-restraints excluded: chain B residue 418 LEU Chi-restraints excluded: chain B residue 436 LEU Chi-restraints excluded: chain B residue 449 ILE Chi-restraints excluded: chain B residue 499 THR Chi-restraints excluded: chain B residue 571 SER Chi-restraints excluded: chain B residue 635 THR Chi-restraints excluded: chain B residue 716 PHE Chi-restraints excluded: chain B residue 720 HIS Chi-restraints excluded: chain B residue 723 THR Chi-restraints excluded: chain B residue 746 CYS Chi-restraints excluded: chain B residue 760 ASN Chi-restraints excluded: chain B residue 780 VAL Chi-restraints excluded: chain B residue 787 VAL Chi-restraints excluded: chain B residue 816 LEU Chi-restraints excluded: chain B residue 1021 LEU Chi-restraints excluded: chain B residue 1113 VAL Chi-restraints excluded: chain B residue 1123 VAL Chi-restraints excluded: chain B residue 1134 LEU Chi-restraints excluded: chain B residue 1155 LEU Chi-restraints excluded: chain B residue 1164 LEU Chi-restraints excluded: chain B residue 1169 LEU Chi-restraints excluded: chain B residue 1255 TYR Chi-restraints excluded: chain B residue 1511 HIS Chi-restraints excluded: chain B residue 1554 VAL Chi-restraints excluded: chain B residue 1555 LEU Chi-restraints excluded: chain B residue 1600 LEU Chi-restraints excluded: chain B residue 1687 SER Chi-restraints excluded: chain B residue 1761 HIS Chi-restraints excluded: chain B residue 1769 THR Chi-restraints excluded: chain B residue 1813 LEU Chi-restraints excluded: chain B residue 2112 VAL Chi-restraints excluded: chain B residue 2163 ILE Chi-restraints excluded: chain B residue 2165 SER Chi-restraints excluded: chain B residue 2289 LEU Chi-restraints excluded: chain B residue 2519 LEU Chi-restraints excluded: chain B residue 2547 MET Chi-restraints excluded: chain B residue 2569 LEU Chi-restraints excluded: chain B residue 2607 CYS Chi-restraints excluded: chain B residue 3646 CYS Chi-restraints excluded: chain B residue 3650 LEU Chi-restraints excluded: chain B residue 3707 THR Chi-restraints excluded: chain B residue 3748 PHE Chi-restraints excluded: chain B residue 3834 CYS Chi-restraints excluded: chain B residue 3906 THR Chi-restraints excluded: chain B residue 3924 SER Chi-restraints excluded: chain B residue 3990 VAL Chi-restraints excluded: chain B residue 4020 VAL Chi-restraints excluded: chain B residue 4040 VAL Chi-restraints excluded: chain B residue 4049 ASN Chi-restraints excluded: chain B residue 4083 ILE Chi-restraints excluded: chain B residue 4143 THR Chi-restraints excluded: chain B residue 4145 LEU Chi-restraints excluded: chain B residue 4550 LEU Chi-restraints excluded: chain B residue 4575 LEU Chi-restraints excluded: chain B residue 4649 THR Chi-restraints excluded: chain B residue 4667 VAL Chi-restraints excluded: chain B residue 4712 ASN Chi-restraints excluded: chain B residue 4780 VAL Chi-restraints excluded: chain B residue 4814 ILE Chi-restraints excluded: chain B residue 4821 LEU Chi-restraints excluded: chain B residue 4839 VAL Chi-restraints excluded: chain B residue 4848 LEU Chi-restraints excluded: chain B residue 4912 VAL Chi-restraints excluded: chain B residue 4916 ILE Chi-restraints excluded: chain B residue 4924 VAL Chi-restraints excluded: chain B residue 4926 LEU Chi-restraints excluded: chain B residue 4936 ASP Chi-restraints excluded: chain D residue 2 VAL Chi-restraints excluded: chain D residue 6 THR Chi-restraints excluded: chain D residue 39 SER Chi-restraints excluded: chain D residue 44 LYS Chi-restraints excluded: chain E residue 20 VAL Chi-restraints excluded: chain E residue 201 ASN Chi-restraints excluded: chain E residue 254 THR Chi-restraints excluded: chain E residue 255 HIS Chi-restraints excluded: chain E residue 262 LEU Chi-restraints excluded: chain E residue 308 HIS Chi-restraints excluded: chain E residue 339 ILE Chi-restraints excluded: chain E residue 418 LEU Chi-restraints excluded: chain E residue 436 LEU Chi-restraints excluded: chain E residue 499 THR Chi-restraints excluded: chain E residue 571 SER Chi-restraints excluded: chain E residue 635 THR Chi-restraints excluded: chain E residue 716 PHE Chi-restraints excluded: chain E residue 720 HIS Chi-restraints excluded: chain E residue 744 VAL Chi-restraints excluded: chain E residue 760 ASN Chi-restraints excluded: chain E residue 780 VAL Chi-restraints excluded: chain E residue 787 VAL Chi-restraints excluded: chain E residue 816 LEU Chi-restraints excluded: chain E residue 1018 ASN Chi-restraints excluded: chain E residue 1021 LEU Chi-restraints excluded: chain E residue 1123 VAL Chi-restraints excluded: chain E residue 1134 LEU Chi-restraints excluded: chain E residue 1169 LEU Chi-restraints excluded: chain E residue 1255 TYR Chi-restraints excluded: chain E residue 1431 THR Chi-restraints excluded: chain E residue 1511 HIS Chi-restraints excluded: chain E residue 1554 VAL Chi-restraints excluded: chain E residue 1555 LEU Chi-restraints excluded: chain E residue 1600 LEU Chi-restraints excluded: chain E residue 1604 SER Chi-restraints excluded: chain E residue 1655 GLU Chi-restraints excluded: chain E residue 1687 SER Chi-restraints excluded: chain E residue 1761 HIS Chi-restraints excluded: chain E residue 1769 THR Chi-restraints excluded: chain E residue 1813 LEU Chi-restraints excluded: chain E residue 2112 VAL Chi-restraints excluded: chain E residue 2132 LEU Chi-restraints excluded: chain E residue 2163 ILE Chi-restraints excluded: chain E residue 2165 SER Chi-restraints excluded: chain E residue 2289 LEU Chi-restraints excluded: chain E residue 2519 LEU Chi-restraints excluded: chain E residue 2547 MET Chi-restraints excluded: chain E residue 2569 LEU Chi-restraints excluded: chain E residue 2607 CYS Chi-restraints excluded: chain E residue 2609 MET Chi-restraints excluded: chain E residue 2611 LEU Chi-restraints excluded: chain E residue 3439 VAL Chi-restraints excluded: chain E residue 3646 CYS Chi-restraints excluded: chain E residue 3707 THR Chi-restraints excluded: chain E residue 3748 PHE Chi-restraints excluded: chain E residue 3776 GLN Chi-restraints excluded: chain E residue 3834 CYS Chi-restraints excluded: chain E residue 3906 THR Chi-restraints excluded: chain E residue 3924 SER Chi-restraints excluded: chain E residue 3990 VAL Chi-restraints excluded: chain E residue 4020 VAL Chi-restraints excluded: chain E residue 4049 ASN Chi-restraints excluded: chain E residue 4083 ILE Chi-restraints excluded: chain E residue 4143 THR Chi-restraints excluded: chain E residue 4550 LEU Chi-restraints excluded: chain E residue 4575 LEU Chi-restraints excluded: chain E residue 4649 THR Chi-restraints excluded: chain E residue 4667 VAL Chi-restraints excluded: chain E residue 4668 ILE Chi-restraints excluded: chain E residue 4712 ASN Chi-restraints excluded: chain E residue 4780 VAL Chi-restraints excluded: chain E residue 4821 LEU Chi-restraints excluded: chain E residue 4839 VAL Chi-restraints excluded: chain E residue 4848 LEU Chi-restraints excluded: chain E residue 4912 VAL Chi-restraints excluded: chain E residue 4924 VAL Chi-restraints excluded: chain E residue 4926 LEU Chi-restraints excluded: chain E residue 4936 ASP Chi-restraints excluded: chain G residue 2 VAL Chi-restraints excluded: chain G residue 6 THR Chi-restraints excluded: chain G residue 39 SER Chi-restraints excluded: chain G residue 44 LYS Chi-restraints excluded: chain H residue 20 VAL Chi-restraints excluded: chain H residue 72 SER Chi-restraints excluded: chain H residue 201 ASN Chi-restraints excluded: chain H residue 202 MET Chi-restraints excluded: chain H residue 254 THR Chi-restraints excluded: chain H residue 255 HIS Chi-restraints excluded: chain H residue 262 LEU Chi-restraints excluded: chain H residue 308 HIS Chi-restraints excluded: chain H residue 339 ILE Chi-restraints excluded: chain H residue 418 LEU Chi-restraints excluded: chain H residue 436 LEU Chi-restraints excluded: chain H residue 449 ILE Chi-restraints excluded: chain H residue 499 THR Chi-restraints excluded: chain H residue 571 SER Chi-restraints excluded: chain H residue 635 THR Chi-restraints excluded: chain H residue 716 PHE Chi-restraints excluded: chain H residue 720 HIS Chi-restraints excluded: chain H residue 760 ASN Chi-restraints excluded: chain H residue 780 VAL Chi-restraints excluded: chain H residue 787 VAL Chi-restraints excluded: chain H residue 816 LEU Chi-restraints excluded: chain H residue 1018 ASN Chi-restraints excluded: chain H residue 1021 LEU Chi-restraints excluded: chain H residue 1113 VAL Chi-restraints excluded: chain H residue 1123 VAL Chi-restraints excluded: chain H residue 1164 LEU Chi-restraints excluded: chain H residue 1169 LEU Chi-restraints excluded: chain H residue 1170 MET Chi-restraints excluded: chain H residue 1255 TYR Chi-restraints excluded: chain H residue 1431 THR Chi-restraints excluded: chain H residue 1511 HIS Chi-restraints excluded: chain H residue 1554 VAL Chi-restraints excluded: chain H residue 1555 LEU Chi-restraints excluded: chain H residue 1600 LEU Chi-restraints excluded: chain H residue 1739 THR Chi-restraints excluded: chain H residue 1761 HIS Chi-restraints excluded: chain H residue 1769 THR Chi-restraints excluded: chain H residue 1813 LEU Chi-restraints excluded: chain H residue 2112 VAL Chi-restraints excluded: chain H residue 2132 LEU Chi-restraints excluded: chain H residue 2163 ILE Chi-restraints excluded: chain H residue 2165 SER Chi-restraints excluded: chain H residue 2289 LEU Chi-restraints excluded: chain H residue 2519 LEU Chi-restraints excluded: chain H residue 2547 MET Chi-restraints excluded: chain H residue 2607 CYS Chi-restraints excluded: chain H residue 3646 CYS Chi-restraints excluded: chain H residue 3707 THR Chi-restraints excluded: chain H residue 3716 TYR Chi-restraints excluded: chain H residue 3748 PHE Chi-restraints excluded: chain H residue 3834 CYS Chi-restraints excluded: chain H residue 3857 ASP Chi-restraints excluded: chain H residue 3906 THR Chi-restraints excluded: chain H residue 3924 SER Chi-restraints excluded: chain H residue 3990 VAL Chi-restraints excluded: chain H residue 4020 VAL Chi-restraints excluded: chain H residue 4040 VAL Chi-restraints excluded: chain H residue 4049 ASN Chi-restraints excluded: chain H residue 4083 ILE Chi-restraints excluded: chain H residue 4143 THR Chi-restraints excluded: chain H residue 4550 LEU Chi-restraints excluded: chain H residue 4575 LEU Chi-restraints excluded: chain H residue 4649 THR Chi-restraints excluded: chain H residue 4667 VAL Chi-restraints excluded: chain H residue 4712 ASN Chi-restraints excluded: chain H residue 4780 VAL Chi-restraints excluded: chain H residue 4821 LEU Chi-restraints excluded: chain H residue 4839 VAL Chi-restraints excluded: chain H residue 4848 LEU Chi-restraints excluded: chain H residue 4912 VAL Chi-restraints excluded: chain H residue 4924 VAL Chi-restraints excluded: chain H residue 4926 LEU Chi-restraints excluded: chain H residue 4936 ASP Chi-restraints excluded: chain J residue 2 VAL Chi-restraints excluded: chain J residue 6 THR Chi-restraints excluded: chain J residue 39 SER Chi-restraints excluded: chain K residue 20 VAL Chi-restraints excluded: chain K residue 72 SER Chi-restraints excluded: chain K residue 201 ASN Chi-restraints excluded: chain K residue 202 MET Chi-restraints excluded: chain K residue 254 THR Chi-restraints excluded: chain K residue 255 HIS Chi-restraints excluded: chain K residue 262 LEU Chi-restraints excluded: chain K residue 308 HIS Chi-restraints excluded: chain K residue 339 ILE Chi-restraints excluded: chain K residue 418 LEU Chi-restraints excluded: chain K residue 436 LEU Chi-restraints excluded: chain K residue 449 ILE Chi-restraints excluded: chain K residue 499 THR Chi-restraints excluded: chain K residue 571 SER Chi-restraints excluded: chain K residue 581 ASN Chi-restraints excluded: chain K residue 635 THR Chi-restraints excluded: chain K residue 716 PHE Chi-restraints excluded: chain K residue 720 HIS Chi-restraints excluded: chain K residue 744 VAL Chi-restraints excluded: chain K residue 760 ASN Chi-restraints excluded: chain K residue 780 VAL Chi-restraints excluded: chain K residue 787 VAL Chi-restraints excluded: chain K residue 816 LEU Chi-restraints excluded: chain K residue 1018 ASN Chi-restraints excluded: chain K residue 1021 LEU Chi-restraints excluded: chain K residue 1113 VAL Chi-restraints excluded: chain K residue 1123 VAL Chi-restraints excluded: chain K residue 1155 LEU Chi-restraints excluded: chain K residue 1164 LEU Chi-restraints excluded: chain K residue 1169 LEU Chi-restraints excluded: chain K residue 1255 TYR Chi-restraints excluded: chain K residue 1511 HIS Chi-restraints excluded: chain K residue 1554 VAL Chi-restraints excluded: chain K residue 1555 LEU Chi-restraints excluded: chain K residue 1600 LEU Chi-restraints excluded: chain K residue 1604 SER Chi-restraints excluded: chain K residue 1761 HIS Chi-restraints excluded: chain K residue 1769 THR Chi-restraints excluded: chain K residue 1813 LEU Chi-restraints excluded: chain K residue 2112 VAL Chi-restraints excluded: chain K residue 2132 LEU Chi-restraints excluded: chain K residue 2165 SER Chi-restraints excluded: chain K residue 2186 ILE Chi-restraints excluded: chain K residue 2289 LEU Chi-restraints excluded: chain K residue 2519 LEU Chi-restraints excluded: chain K residue 2547 MET Chi-restraints excluded: chain K residue 2569 LEU Chi-restraints excluded: chain K residue 2607 CYS Chi-restraints excluded: chain K residue 3439 VAL Chi-restraints excluded: chain K residue 3646 CYS Chi-restraints excluded: chain K residue 3650 LEU Chi-restraints excluded: chain K residue 3707 THR Chi-restraints excluded: chain K residue 3748 PHE Chi-restraints excluded: chain K residue 3834 CYS Chi-restraints excluded: chain K residue 3924 SER Chi-restraints excluded: chain K residue 3990 VAL Chi-restraints excluded: chain K residue 4020 VAL Chi-restraints excluded: chain K residue 4049 ASN Chi-restraints excluded: chain K residue 4083 ILE Chi-restraints excluded: chain K residue 4143 THR Chi-restraints excluded: chain K residue 4550 LEU Chi-restraints excluded: chain K residue 4575 LEU Chi-restraints excluded: chain K residue 4649 THR Chi-restraints excluded: chain K residue 4667 VAL Chi-restraints excluded: chain K residue 4712 ASN Chi-restraints excluded: chain K residue 4780 VAL Chi-restraints excluded: chain K residue 4814 ILE Chi-restraints excluded: chain K residue 4820 THR Chi-restraints excluded: chain K residue 4821 LEU Chi-restraints excluded: chain K residue 4839 VAL Chi-restraints excluded: chain K residue 4848 LEU Chi-restraints excluded: chain K residue 4912 VAL Chi-restraints excluded: chain K residue 4924 VAL Chi-restraints excluded: chain K residue 4926 LEU Chi-restraints excluded: chain K residue 4936 ASP Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1608 random chunks: chunk 522 optimal weight: 0.7980 chunk 1399 optimal weight: 0.8980 chunk 307 optimal weight: 0.7980 chunk 912 optimal weight: 7.9990 chunk 383 optimal weight: 0.9980 chunk 1555 optimal weight: 4.9990 chunk 1291 optimal weight: 0.7980 chunk 720 optimal weight: 2.9990 chunk 129 optimal weight: 1.9990 chunk 514 optimal weight: 0.7980 chunk 816 optimal weight: 0.9990 overall best weight: 0.8180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 203 ASN B 255 HIS ** B 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1443 GLN ** B1610 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1663 HIS B1973 ASN ** B2128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2418 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B3776 GLN ** B3922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4801 HIS ** B4804 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 255 HIS E 610 ASN E 760 ASN ** E 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E1018 ASN E1443 GLN ** E1610 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E1663 HIS E1973 ASN E2012 HIS ** E2128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2418 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E3776 GLN E4801 HIS ** E4804 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 255 HIS H 610 ASN H 760 ASN ** H1610 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H1973 ASN ** H2128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2418 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H3776 GLN H3877 GLN ** H3922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H4801 HIS ** H4804 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 255 HIS K1443 GLN K1973 ASN K2128 GLN ** K2418 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K3776 GLN ** K3922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K4148 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K4801 HIS ** K4804 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 30 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6959 moved from start: 0.3827 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 116476 Z= 0.175 Angle : 0.521 9.205 158816 Z= 0.260 Chirality : 0.038 0.162 18904 Planarity : 0.004 0.087 20480 Dihedral : 3.509 21.984 16996 Min Nonbonded Distance : 2.136 Molprobity Statistics. All-atom Clashscore : 8.05 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.67 % Favored : 97.33 % Rotamer: Outliers : 2.47 % Allowed : 16.76 % Favored : 80.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.31 (0.07), residues: 14468 helix: 1.33 (0.07), residues: 6808 sheet: -0.53 (0.13), residues: 1548 loop : -0.86 (0.08), residues: 6112 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.038 0.001 TRP E1005 HIS 0.015 0.001 HIS K1511 PHE 0.034 0.001 PHE E1962 TYR 0.016 0.001 TYR B2257 ARG 0.009 0.000 ARG K1759 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28936 Ramachandran restraints generated. 14468 Oldfield, 0 Emsley, 14468 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28936 Ramachandran restraints generated. 14468 Oldfield, 0 Emsley, 14468 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2195 residues out of total 12836 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 246 poor density : 1949 time to evaluate : 8.601 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 27 THR cc_start: 0.7432 (m) cc_final: 0.7210 (p) REVERT: A 48 PHE cc_start: 0.7919 (p90) cc_final: 0.7638 (p90) REVERT: A 100 ASP cc_start: 0.7353 (t0) cc_final: 0.6919 (t0) REVERT: B 62 LEU cc_start: 0.5754 (mp) cc_final: 0.4956 (tt) REVERT: B 81 MET cc_start: 0.7332 (ttm) cc_final: 0.6774 (ttt) REVERT: B 261 ARG cc_start: 0.7128 (mtp85) cc_final: 0.5987 (ptm160) REVERT: B 262 LEU cc_start: 0.7754 (OUTLIER) cc_final: 0.7525 (pp) REVERT: B 309 THR cc_start: 0.7656 (p) cc_final: 0.7423 (p) REVERT: B 485 SER cc_start: 0.8984 (m) cc_final: 0.8535 (t) REVERT: B 616 SER cc_start: 0.8820 (p) cc_final: 0.8519 (t) REVERT: B 702 TRP cc_start: 0.7575 (t-100) cc_final: 0.6668 (t-100) REVERT: B 722 TRP cc_start: 0.7605 (m100) cc_final: 0.7256 (m100) REVERT: B 960 MET cc_start: 0.4875 (mmp) cc_final: 0.4639 (tpp) REVERT: B 961 MET cc_start: 0.2649 (mtm) cc_final: 0.2114 (tmm) REVERT: B 1114 GLU cc_start: 0.7480 (pt0) cc_final: 0.7131 (pt0) REVERT: B 1152 MET cc_start: 0.7712 (mtm) cc_final: 0.7497 (mtm) REVERT: B 1626 TRP cc_start: 0.7346 (m100) cc_final: 0.6729 (m100) REVERT: B 1648 MET cc_start: 0.7662 (ptp) cc_final: 0.7352 (ptt) REVERT: B 1652 GLU cc_start: 0.8174 (tt0) cc_final: 0.7892 (tt0) REVERT: B 1655 GLU cc_start: 0.7676 (mt-10) cc_final: 0.7087 (tm-30) REVERT: B 1987 MET cc_start: 0.7360 (mtp) cc_final: 0.5975 (mmt) REVERT: B 2007 ILE cc_start: 0.7494 (mm) cc_final: 0.7267 (mm) REVERT: B 2119 ARG cc_start: 0.7855 (ttm-80) cc_final: 0.7438 (mtp85) REVERT: B 2130 ASP cc_start: 0.7848 (t0) cc_final: 0.7465 (t0) REVERT: B 2253 ASP cc_start: 0.8103 (t0) cc_final: 0.7834 (t0) REVERT: B 2324 TRP cc_start: 0.7032 (p-90) cc_final: 0.5854 (p-90) REVERT: B 2418 HIS cc_start: 0.5590 (t-170) cc_final: 0.5196 (t-170) REVERT: B 2583 MET cc_start: 0.2997 (mmt) cc_final: 0.1733 (ttp) REVERT: B 2622 HIS cc_start: 0.6912 (p90) cc_final: 0.6691 (p90) REVERT: B 3412 LEU cc_start: 0.7438 (mt) cc_final: 0.7175 (tt) REVERT: B 3634 MET cc_start: 0.6690 (mmp) cc_final: 0.6171 (mmp) REVERT: B 3727 LYS cc_start: 0.7641 (mtpt) cc_final: 0.7280 (mmtt) REVERT: B 3855 ASN cc_start: 0.7336 (t0) cc_final: 0.6930 (t0) REVERT: B 3870 MET cc_start: 0.7679 (ptm) cc_final: 0.7415 (ptm) REVERT: B 3954 LYS cc_start: 0.8067 (tttt) cc_final: 0.7799 (ttpp) REVERT: B 3979 ARG cc_start: 0.8155 (mtm-85) cc_final: 0.7622 (mtp85) REVERT: B 4037 ARG cc_start: 0.6919 (mtp85) cc_final: 0.6232 (mtp85) REVERT: B 4158 PHE cc_start: 0.6869 (m-80) cc_final: 0.6511 (m-80) REVERT: B 4226 MET cc_start: 0.8650 (mmt) cc_final: 0.8338 (mmm) REVERT: B 4627 TYR cc_start: 0.6302 (t80) cc_final: 0.5926 (m-80) REVERT: B 4653 PHE cc_start: 0.8181 (t80) cc_final: 0.7645 (t80) REVERT: B 4700 ASP cc_start: 0.7283 (OUTLIER) cc_final: 0.7025 (m-30) REVERT: B 4794 MET cc_start: 0.7077 (mmm) cc_final: 0.6776 (mmm) REVERT: B 4837 MET cc_start: 0.7848 (tpp) cc_final: 0.7331 (tpp) REVERT: B 4877 MET cc_start: 0.7413 (tpp) cc_final: 0.7150 (tpp) REVERT: B 4921 PHE cc_start: 0.7169 (t80) cc_final: 0.6422 (t80) REVERT: B 4947 GLN cc_start: 0.7677 (tp40) cc_final: 0.7034 (tt0) REVERT: B 5000 GLU cc_start: 0.7963 (mm-30) cc_final: 0.7391 (mm-30) REVERT: B 5011 MET cc_start: 0.8341 (ttm) cc_final: 0.8137 (ttm) REVERT: B 5030 TYR cc_start: 0.8294 (m-80) cc_final: 0.7880 (m-10) REVERT: B 5031 GLU cc_start: 0.7641 (pp20) cc_final: 0.7247 (pp20) REVERT: C 33 LEU cc_start: 0.6563 (tp) cc_final: 0.5795 (pp) REVERT: C 52 MET cc_start: 0.7088 (ttm) cc_final: 0.6748 (ttm) REVERT: C 55 GLU cc_start: 0.8094 (tm-30) cc_final: 0.7529 (tm-30) REVERT: E 62 LEU cc_start: 0.5768 (mp) cc_final: 0.4965 (tt) REVERT: E 81 MET cc_start: 0.7344 (ttm) cc_final: 0.6776 (ttt) REVERT: E 123 THR cc_start: 0.8778 (t) cc_final: 0.8373 (p) REVERT: E 261 ARG cc_start: 0.7019 (mtp85) cc_final: 0.5877 (ptm160) REVERT: E 262 LEU cc_start: 0.7744 (OUTLIER) cc_final: 0.7514 (pp) REVERT: E 309 THR cc_start: 0.7684 (p) cc_final: 0.7459 (p) REVERT: E 485 SER cc_start: 0.8997 (m) cc_final: 0.8542 (t) REVERT: E 616 SER cc_start: 0.8832 (p) cc_final: 0.8542 (t) REVERT: E 667 MET cc_start: 0.6037 (ttm) cc_final: 0.5696 (ptm) REVERT: E 702 TRP cc_start: 0.7563 (t-100) cc_final: 0.6758 (t-100) REVERT: E 722 TRP cc_start: 0.7613 (m100) cc_final: 0.7286 (m100) REVERT: E 960 MET cc_start: 0.4875 (mmp) cc_final: 0.4639 (tpp) REVERT: E 961 MET cc_start: 0.2391 (mtm) cc_final: 0.1992 (tmm) REVERT: E 1113 VAL cc_start: 0.9070 (p) cc_final: 0.8734 (m) REVERT: E 1114 GLU cc_start: 0.7414 (pt0) cc_final: 0.6847 (pt0) REVERT: E 1152 MET cc_start: 0.7730 (mtm) cc_final: 0.7420 (mtm) REVERT: E 1599 MET cc_start: 0.6338 (ttm) cc_final: 0.6099 (ttt) REVERT: E 1648 MET cc_start: 0.7641 (ptp) cc_final: 0.7314 (ptt) REVERT: E 1652 GLU cc_start: 0.8286 (tt0) cc_final: 0.8007 (tt0) REVERT: E 1655 GLU cc_start: 0.7613 (OUTLIER) cc_final: 0.7057 (tm-30) REVERT: E 1987 MET cc_start: 0.7344 (mtp) cc_final: 0.5978 (mmt) REVERT: E 2007 ILE cc_start: 0.7514 (mm) cc_final: 0.7287 (mm) REVERT: E 2119 ARG cc_start: 0.7830 (ttm-80) cc_final: 0.7364 (mtp85) REVERT: E 2130 ASP cc_start: 0.7899 (t0) cc_final: 0.7328 (t0) REVERT: E 2177 ASN cc_start: 0.7282 (t0) cc_final: 0.6990 (m-40) REVERT: E 2251 MET cc_start: 0.9385 (tpp) cc_final: 0.9163 (tpp) REVERT: E 2253 ASP cc_start: 0.8180 (t0) cc_final: 0.7825 (t0) REVERT: E 2324 TRP cc_start: 0.6935 (p-90) cc_final: 0.5736 (p-90) REVERT: E 2418 HIS cc_start: 0.5554 (t-170) cc_final: 0.5137 (t-170) REVERT: E 2583 MET cc_start: 0.2971 (mmt) cc_final: 0.1654 (ttp) REVERT: E 2622 HIS cc_start: 0.6939 (p90) cc_final: 0.6709 (p90) REVERT: E 3412 LEU cc_start: 0.7431 (mt) cc_final: 0.7167 (tt) REVERT: E 3634 MET cc_start: 0.6683 (mmp) cc_final: 0.6169 (mmp) REVERT: E 3727 LYS cc_start: 0.7605 (mtpt) cc_final: 0.7245 (mmtt) REVERT: E 3855 ASN cc_start: 0.7285 (t0) cc_final: 0.6897 (t0) REVERT: E 3954 LYS cc_start: 0.8070 (tttt) cc_final: 0.7800 (ttpp) REVERT: E 4034 MET cc_start: 0.6813 (ptp) cc_final: 0.6376 (ttp) REVERT: E 4037 ARG cc_start: 0.6842 (mtp85) cc_final: 0.6248 (mtp85) REVERT: E 4627 TYR cc_start: 0.6378 (t80) cc_final: 0.6006 (m-80) REVERT: E 4653 PHE cc_start: 0.8167 (t80) cc_final: 0.7618 (t80) REVERT: E 4668 ILE cc_start: 0.7938 (OUTLIER) cc_final: 0.7707 (tp) REVERT: E 4700 ASP cc_start: 0.7254 (OUTLIER) cc_final: 0.7003 (m-30) REVERT: E 4794 MET cc_start: 0.6543 (mmm) cc_final: 0.6270 (mmm) REVERT: E 4812 LEU cc_start: 0.8106 (pp) cc_final: 0.7905 (mt) REVERT: E 4837 MET cc_start: 0.7756 (tpp) cc_final: 0.7181 (tpp) REVERT: E 4921 PHE cc_start: 0.7194 (t80) cc_final: 0.6451 (t80) REVERT: E 4947 GLN cc_start: 0.7668 (tp40) cc_final: 0.7037 (tt0) REVERT: E 5000 GLU cc_start: 0.8019 (mm-30) cc_final: 0.7400 (mm-30) REVERT: E 5011 MET cc_start: 0.8335 (ttm) cc_final: 0.8122 (ttm) REVERT: E 5030 TYR cc_start: 0.8304 (m-80) cc_final: 0.7901 (m-10) REVERT: F 33 LEU cc_start: 0.6724 (tp) cc_final: 0.6022 (pp) REVERT: G 65 GLN cc_start: 0.7414 (tm-30) cc_final: 0.7174 (tm-30) REVERT: H 62 LEU cc_start: 0.5635 (mp) cc_final: 0.4812 (tt) REVERT: H 81 MET cc_start: 0.7400 (ttm) cc_final: 0.6824 (ttt) REVERT: H 123 THR cc_start: 0.8700 (t) cc_final: 0.8415 (p) REVERT: H 240 ASP cc_start: 0.7886 (m-30) cc_final: 0.7333 (t70) REVERT: H 261 ARG cc_start: 0.7035 (mtp85) cc_final: 0.5898 (ptm160) REVERT: H 262 LEU cc_start: 0.7763 (OUTLIER) cc_final: 0.7531 (pp) REVERT: H 309 THR cc_start: 0.7690 (p) cc_final: 0.7466 (p) REVERT: H 356 TRP cc_start: 0.7616 (m100) cc_final: 0.7237 (m-10) REVERT: H 458 GLU cc_start: 0.8114 (mt-10) cc_final: 0.7841 (mm-30) REVERT: H 485 SER cc_start: 0.8984 (m) cc_final: 0.8531 (t) REVERT: H 616 SER cc_start: 0.8870 (p) cc_final: 0.8586 (t) REVERT: H 702 TRP cc_start: 0.7659 (t-100) cc_final: 0.6789 (t-100) REVERT: H 722 TRP cc_start: 0.7615 (m100) cc_final: 0.7309 (m100) REVERT: H 960 MET cc_start: 0.4876 (mmp) cc_final: 0.4664 (tpp) REVERT: H 961 MET cc_start: 0.2654 (mtm) cc_final: 0.2166 (tmm) REVERT: H 1114 GLU cc_start: 0.7441 (pt0) cc_final: 0.6933 (pt0) REVERT: H 1170 MET cc_start: 0.6419 (OUTLIER) cc_final: 0.5729 (mtm) REVERT: H 1230 MET cc_start: 0.7607 (mtt) cc_final: 0.7329 (mtt) REVERT: H 1601 MET cc_start: 0.8351 (mmt) cc_final: 0.8029 (mmm) REVERT: H 1648 MET cc_start: 0.7781 (ptp) cc_final: 0.7464 (ptt) REVERT: H 1655 GLU cc_start: 0.7635 (mt-10) cc_final: 0.7097 (tm-30) REVERT: H 1815 MET cc_start: 0.7516 (ptp) cc_final: 0.7305 (ptp) REVERT: H 1987 MET cc_start: 0.7275 (mtp) cc_final: 0.5930 (mmt) REVERT: H 2008 ASN cc_start: 0.8095 (m-40) cc_final: 0.7839 (m110) REVERT: H 2119 ARG cc_start: 0.7806 (ttm-80) cc_final: 0.7350 (mtp85) REVERT: H 2130 ASP cc_start: 0.7846 (t0) cc_final: 0.7292 (t0) REVERT: H 2199 MET cc_start: 0.8229 (mmm) cc_final: 0.7111 (mmm) REVERT: H 2253 ASP cc_start: 0.8120 (t0) cc_final: 0.7825 (t0) REVERT: H 2324 TRP cc_start: 0.6916 (p-90) cc_final: 0.5698 (p-90) REVERT: H 2360 ARG cc_start: 0.8205 (mmp80) cc_final: 0.7743 (mmp-170) REVERT: H 2418 HIS cc_start: 0.5564 (t-170) cc_final: 0.5117 (t-170) REVERT: H 2583 MET cc_start: 0.3023 (mmt) cc_final: 0.1806 (ttp) REVERT: H 3412 LEU cc_start: 0.7431 (mt) cc_final: 0.7140 (tt) REVERT: H 3634 MET cc_start: 0.6735 (mmp) cc_final: 0.6218 (mmp) REVERT: H 3727 LYS cc_start: 0.7606 (mtpt) cc_final: 0.7227 (mmtt) REVERT: H 3855 ASN cc_start: 0.7068 (t0) cc_final: 0.6758 (t0) REVERT: H 3954 LYS cc_start: 0.8055 (tttt) cc_final: 0.7808 (ttpp) REVERT: H 4034 MET cc_start: 0.6841 (ptp) cc_final: 0.6452 (ttp) REVERT: H 4037 ARG cc_start: 0.6756 (mtp85) cc_final: 0.6212 (mtp85) REVERT: H 4184 ARG cc_start: 0.6718 (ttm170) cc_final: 0.6515 (ttp-110) REVERT: H 4627 TYR cc_start: 0.6467 (t80) cc_final: 0.6082 (m-80) REVERT: H 4653 PHE cc_start: 0.8166 (t80) cc_final: 0.7649 (t80) REVERT: H 4794 MET cc_start: 0.7113 (mmm) cc_final: 0.6809 (mmm) REVERT: H 4812 LEU cc_start: 0.8069 (pp) cc_final: 0.7851 (mt) REVERT: H 4837 MET cc_start: 0.8040 (tpp) cc_final: 0.7261 (tpp) REVERT: H 4921 PHE cc_start: 0.7185 (t80) cc_final: 0.6449 (t80) REVERT: H 4947 GLN cc_start: 0.7670 (tp40) cc_final: 0.7042 (tt0) REVERT: H 5000 GLU cc_start: 0.7951 (mm-30) cc_final: 0.7474 (mm-30) REVERT: H 5011 MET cc_start: 0.8358 (ttm) cc_final: 0.8134 (ttm) REVERT: H 5030 TYR cc_start: 0.8375 (m-80) cc_final: 0.8141 (m-10) REVERT: H 5031 GLU cc_start: 0.7663 (pp20) cc_final: 0.7260 (pp20) REVERT: I 33 LEU cc_start: 0.6711 (tp) cc_final: 0.5871 (pp) REVERT: J 94 ASN cc_start: 0.7965 (t0) cc_final: 0.7628 (m-40) REVERT: K 62 LEU cc_start: 0.5730 (mp) cc_final: 0.4930 (tt) REVERT: K 81 MET cc_start: 0.7333 (ttm) cc_final: 0.6783 (ttt) REVERT: K 261 ARG cc_start: 0.7059 (mtp85) cc_final: 0.5965 (ptm160) REVERT: K 262 LEU cc_start: 0.7788 (OUTLIER) cc_final: 0.7551 (pp) REVERT: K 293 LEU cc_start: 0.7158 (OUTLIER) cc_final: 0.6927 (mt) REVERT: K 309 THR cc_start: 0.7663 (p) cc_final: 0.7436 (p) REVERT: K 458 GLU cc_start: 0.8096 (mt-10) cc_final: 0.7827 (mm-30) REVERT: K 485 SER cc_start: 0.8990 (m) cc_final: 0.8548 (t) REVERT: K 616 SER cc_start: 0.8859 (p) cc_final: 0.8573 (t) REVERT: K 702 TRP cc_start: 0.7672 (t-100) cc_final: 0.6840 (t-100) REVERT: K 722 TRP cc_start: 0.7614 (m100) cc_final: 0.7255 (m100) REVERT: K 960 MET cc_start: 0.4884 (mmp) cc_final: 0.4643 (tpp) REVERT: K 961 MET cc_start: 0.2387 (mtm) cc_final: 0.1949 (tmm) REVERT: K 1114 GLU cc_start: 0.7496 (pt0) cc_final: 0.7171 (pt0) REVERT: K 1152 MET cc_start: 0.7729 (mtm) cc_final: 0.7507 (mtm) REVERT: K 1230 MET cc_start: 0.7575 (mtt) cc_final: 0.7287 (mtt) REVERT: K 1652 GLU cc_start: 0.8188 (tt0) cc_final: 0.7968 (tt0) REVERT: K 1655 GLU cc_start: 0.7657 (mt-10) cc_final: 0.7093 (tm-30) REVERT: K 1962 PHE cc_start: 0.8734 (t80) cc_final: 0.8442 (t80) REVERT: K 1987 MET cc_start: 0.7328 (mtp) cc_final: 0.5923 (mmt) REVERT: K 2006 GLN cc_start: 0.8204 (mt0) cc_final: 0.7965 (mt0) REVERT: K 2008 ASN cc_start: 0.8108 (m-40) cc_final: 0.7849 (m110) REVERT: K 2045 ILE cc_start: 0.7857 (tt) cc_final: 0.7596 (tt) REVERT: K 2119 ARG cc_start: 0.7852 (ttm-80) cc_final: 0.7353 (mtp85) REVERT: K 2130 ASP cc_start: 0.7896 (t0) cc_final: 0.7527 (t0) REVERT: K 2199 MET cc_start: 0.8318 (mmm) cc_final: 0.7374 (mmm) REVERT: K 2253 ASP cc_start: 0.8133 (t0) cc_final: 0.7827 (t0) REVERT: K 2324 TRP cc_start: 0.6872 (p-90) cc_final: 0.5771 (p-90) REVERT: K 2360 ARG cc_start: 0.8189 (mmp80) cc_final: 0.7717 (mmp-170) REVERT: K 2418 HIS cc_start: 0.5542 (t-170) cc_final: 0.5141 (t-170) REVERT: K 2583 MET cc_start: 0.3097 (mmt) cc_final: 0.1691 (ptt) REVERT: K 2622 HIS cc_start: 0.7055 (p90) cc_final: 0.6854 (p90) REVERT: K 3412 LEU cc_start: 0.7392 (mt) cc_final: 0.7056 (tt) REVERT: K 3659 LEU cc_start: 0.8841 (mt) cc_final: 0.8480 (mt) REVERT: K 3727 LYS cc_start: 0.7628 (mtpt) cc_final: 0.7259 (mmtt) REVERT: K 3855 ASN cc_start: 0.7124 (t0) cc_final: 0.6827 (t0) REVERT: K 3954 LYS cc_start: 0.8041 (tttt) cc_final: 0.7787 (ttpp) REVERT: K 3979 ARG cc_start: 0.8109 (mtm-85) cc_final: 0.7623 (mtp85) REVERT: K 4037 ARG cc_start: 0.6719 (mtp85) cc_final: 0.6224 (mtp85) REVERT: K 4145 LEU cc_start: 0.8950 (tp) cc_final: 0.8595 (mt) REVERT: K 4184 ARG cc_start: 0.6808 (ttm170) cc_final: 0.6606 (ttp-110) REVERT: K 4627 TYR cc_start: 0.6379 (t80) cc_final: 0.6030 (m-80) REVERT: K 4653 PHE cc_start: 0.8136 (t80) cc_final: 0.7625 (t80) REVERT: K 4794 MET cc_start: 0.7149 (mmm) cc_final: 0.6850 (mmm) REVERT: K 4837 MET cc_start: 0.7838 (tpp) cc_final: 0.7175 (tpp) REVERT: K 4921 PHE cc_start: 0.7195 (t80) cc_final: 0.6441 (t80) REVERT: K 5000 GLU cc_start: 0.7943 (mm-30) cc_final: 0.7404 (mm-30) REVERT: K 5031 GLU cc_start: 0.7667 (pp20) cc_final: 0.7271 (pp20) REVERT: L 33 LEU cc_start: 0.6684 (tp) cc_final: 0.5870 (pp) outliers start: 246 outliers final: 183 residues processed: 2083 average time/residue: 0.8746 time to fit residues: 3288.6158 Evaluate side-chains 2062 residues out of total 12836 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 193 poor density : 1869 time to evaluate : 8.503 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 2 VAL Chi-restraints excluded: chain A residue 39 SER Chi-restraints excluded: chain B residue 20 VAL Chi-restraints excluded: chain B residue 119 SER Chi-restraints excluded: chain B residue 170 ILE Chi-restraints excluded: chain B residue 201 ASN Chi-restraints excluded: chain B residue 255 HIS Chi-restraints excluded: chain B residue 262 LEU Chi-restraints excluded: chain B residue 339 ILE Chi-restraints excluded: chain B residue 418 LEU Chi-restraints excluded: chain B residue 449 ILE Chi-restraints excluded: chain B residue 499 THR Chi-restraints excluded: chain B residue 705 ASN Chi-restraints excluded: chain B residue 716 PHE Chi-restraints excluded: chain B residue 720 HIS Chi-restraints excluded: chain B residue 746 CYS Chi-restraints excluded: chain B residue 760 ASN Chi-restraints excluded: chain B residue 780 VAL Chi-restraints excluded: chain B residue 787 VAL Chi-restraints excluded: chain B residue 1021 LEU Chi-restraints excluded: chain B residue 1123 VAL Chi-restraints excluded: chain B residue 1155 LEU Chi-restraints excluded: chain B residue 1164 LEU Chi-restraints excluded: chain B residue 1169 LEU Chi-restraints excluded: chain B residue 1554 VAL Chi-restraints excluded: chain B residue 1687 SER Chi-restraints excluded: chain B residue 1699 GLU Chi-restraints excluded: chain B residue 1761 HIS Chi-restraints excluded: chain B residue 1769 THR Chi-restraints excluded: chain B residue 2112 VAL Chi-restraints excluded: chain B residue 2289 LEU Chi-restraints excluded: chain B residue 2306 CYS Chi-restraints excluded: chain B residue 2519 LEU Chi-restraints excluded: chain B residue 2590 LEU Chi-restraints excluded: chain B residue 2611 LEU Chi-restraints excluded: chain B residue 3646 CYS Chi-restraints excluded: chain B residue 3658 ILE Chi-restraints excluded: chain B residue 3776 GLN Chi-restraints excluded: chain B residue 3924 SER Chi-restraints excluded: chain B residue 4007 LEU Chi-restraints excluded: chain B residue 4020 VAL Chi-restraints excluded: chain B residue 4049 ASN Chi-restraints excluded: chain B residue 4143 THR Chi-restraints excluded: chain B residue 4145 LEU Chi-restraints excluded: chain B residue 4575 LEU Chi-restraints excluded: chain B residue 4700 ASP Chi-restraints excluded: chain B residue 4821 LEU Chi-restraints excluded: chain B residue 4848 LEU Chi-restraints excluded: chain B residue 4926 LEU Chi-restraints excluded: chain B residue 4936 ASP Chi-restraints excluded: chain D residue 2 VAL Chi-restraints excluded: chain D residue 39 SER Chi-restraints excluded: chain E residue 119 SER Chi-restraints excluded: chain E residue 201 ASN Chi-restraints excluded: chain E residue 255 HIS Chi-restraints excluded: chain E residue 262 LEU Chi-restraints excluded: chain E residue 339 ILE Chi-restraints excluded: chain E residue 499 THR Chi-restraints excluded: chain E residue 705 ASN Chi-restraints excluded: chain E residue 716 PHE Chi-restraints excluded: chain E residue 720 HIS Chi-restraints excluded: chain E residue 780 VAL Chi-restraints excluded: chain E residue 787 VAL Chi-restraints excluded: chain E residue 1018 ASN Chi-restraints excluded: chain E residue 1123 VAL Chi-restraints excluded: chain E residue 1169 LEU Chi-restraints excluded: chain E residue 1554 VAL Chi-restraints excluded: chain E residue 1604 SER Chi-restraints excluded: chain E residue 1655 GLU Chi-restraints excluded: chain E residue 1687 SER Chi-restraints excluded: chain E residue 1761 HIS Chi-restraints excluded: chain E residue 1769 THR Chi-restraints excluded: chain E residue 2112 VAL Chi-restraints excluded: chain E residue 2132 LEU Chi-restraints excluded: chain E residue 2186 ILE Chi-restraints excluded: chain E residue 2289 LEU Chi-restraints excluded: chain E residue 2306 CYS Chi-restraints excluded: chain E residue 2519 LEU Chi-restraints excluded: chain E residue 2611 LEU Chi-restraints excluded: chain E residue 3646 CYS Chi-restraints excluded: chain E residue 3658 ILE Chi-restraints excluded: chain E residue 3707 THR Chi-restraints excluded: chain E residue 3924 SER Chi-restraints excluded: chain E residue 4007 LEU Chi-restraints excluded: chain E residue 4020 VAL Chi-restraints excluded: chain E residue 4049 ASN Chi-restraints excluded: chain E residue 4143 THR Chi-restraints excluded: chain E residue 4575 LEU Chi-restraints excluded: chain E residue 4668 ILE Chi-restraints excluded: chain E residue 4700 ASP Chi-restraints excluded: chain E residue 4814 ILE Chi-restraints excluded: chain E residue 4821 LEU Chi-restraints excluded: chain E residue 4848 LEU Chi-restraints excluded: chain E residue 4850 THR Chi-restraints excluded: chain E residue 4926 LEU Chi-restraints excluded: chain E residue 4936 ASP Chi-restraints excluded: chain G residue 2 VAL Chi-restraints excluded: chain G residue 39 SER Chi-restraints excluded: chain G residue 44 LYS Chi-restraints excluded: chain H residue 201 ASN Chi-restraints excluded: chain H residue 202 MET Chi-restraints excluded: chain H residue 255 HIS Chi-restraints excluded: chain H residue 262 LEU Chi-restraints excluded: chain H residue 449 ILE Chi-restraints excluded: chain H residue 499 THR Chi-restraints excluded: chain H residue 635 THR Chi-restraints excluded: chain H residue 705 ASN Chi-restraints excluded: chain H residue 716 PHE Chi-restraints excluded: chain H residue 720 HIS Chi-restraints excluded: chain H residue 780 VAL Chi-restraints excluded: chain H residue 1018 ASN Chi-restraints excluded: chain H residue 1021 LEU Chi-restraints excluded: chain H residue 1123 VAL Chi-restraints excluded: chain H residue 1169 LEU Chi-restraints excluded: chain H residue 1170 MET Chi-restraints excluded: chain H residue 1554 VAL Chi-restraints excluded: chain H residue 1555 LEU Chi-restraints excluded: chain H residue 1761 HIS Chi-restraints excluded: chain H residue 1769 THR Chi-restraints excluded: chain H residue 2112 VAL Chi-restraints excluded: chain H residue 2132 LEU Chi-restraints excluded: chain H residue 2289 LEU Chi-restraints excluded: chain H residue 2306 CYS Chi-restraints excluded: chain H residue 2430 LEU Chi-restraints excluded: chain H residue 2519 LEU Chi-restraints excluded: chain H residue 2590 LEU Chi-restraints excluded: chain H residue 3646 CYS Chi-restraints excluded: chain H residue 3658 ILE Chi-restraints excluded: chain H residue 3716 TYR Chi-restraints excluded: chain H residue 3776 GLN Chi-restraints excluded: chain H residue 3857 ASP Chi-restraints excluded: chain H residue 3924 SER Chi-restraints excluded: chain H residue 4007 LEU Chi-restraints excluded: chain H residue 4020 VAL Chi-restraints excluded: chain H residue 4049 ASN Chi-restraints excluded: chain H residue 4143 THR Chi-restraints excluded: chain H residue 4575 LEU Chi-restraints excluded: chain H residue 4814 ILE Chi-restraints excluded: chain H residue 4821 LEU Chi-restraints excluded: chain H residue 4848 LEU Chi-restraints excluded: chain H residue 4926 LEU Chi-restraints excluded: chain H residue 4936 ASP Chi-restraints excluded: chain J residue 2 VAL Chi-restraints excluded: chain J residue 39 SER Chi-restraints excluded: chain K residue 123 THR Chi-restraints excluded: chain K residue 201 ASN Chi-restraints excluded: chain K residue 255 HIS Chi-restraints excluded: chain K residue 262 LEU Chi-restraints excluded: chain K residue 293 LEU Chi-restraints excluded: chain K residue 449 ILE Chi-restraints excluded: chain K residue 499 THR Chi-restraints excluded: chain K residue 635 THR Chi-restraints excluded: chain K residue 705 ASN Chi-restraints excluded: chain K residue 716 PHE Chi-restraints excluded: chain K residue 720 HIS Chi-restraints excluded: chain K residue 780 VAL Chi-restraints excluded: chain K residue 1018 ASN Chi-restraints excluded: chain K residue 1021 LEU Chi-restraints excluded: chain K residue 1123 VAL Chi-restraints excluded: chain K residue 1155 LEU Chi-restraints excluded: chain K residue 1164 LEU Chi-restraints excluded: chain K residue 1169 LEU Chi-restraints excluded: chain K residue 1554 VAL Chi-restraints excluded: chain K residue 1597 MET Chi-restraints excluded: chain K residue 1604 SER Chi-restraints excluded: chain K residue 1699 GLU Chi-restraints excluded: chain K residue 1761 HIS Chi-restraints excluded: chain K residue 1769 THR Chi-restraints excluded: chain K residue 2112 VAL Chi-restraints excluded: chain K residue 2132 LEU Chi-restraints excluded: chain K residue 2163 ILE Chi-restraints excluded: chain K residue 2186 ILE Chi-restraints excluded: chain K residue 2289 LEU Chi-restraints excluded: chain K residue 2306 CYS Chi-restraints excluded: chain K residue 2519 LEU Chi-restraints excluded: chain K residue 2590 LEU Chi-restraints excluded: chain K residue 3646 CYS Chi-restraints excluded: chain K residue 3658 ILE Chi-restraints excluded: chain K residue 3776 GLN Chi-restraints excluded: chain K residue 3834 CYS Chi-restraints excluded: chain K residue 3924 SER Chi-restraints excluded: chain K residue 4007 LEU Chi-restraints excluded: chain K residue 4020 VAL Chi-restraints excluded: chain K residue 4049 ASN Chi-restraints excluded: chain K residue 4143 THR Chi-restraints excluded: chain K residue 4575 LEU Chi-restraints excluded: chain K residue 4820 THR Chi-restraints excluded: chain K residue 4821 LEU Chi-restraints excluded: chain K residue 4848 LEU Chi-restraints excluded: chain K residue 4850 THR Chi-restraints excluded: chain K residue 4912 VAL Chi-restraints excluded: chain K residue 4926 LEU Chi-restraints excluded: chain K residue 4936 ASP Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1608 random chunks: chunk 1499 optimal weight: 0.8980 chunk 175 optimal weight: 0.6980 chunk 886 optimal weight: 2.9990 chunk 1136 optimal weight: 4.9990 chunk 880 optimal weight: 4.9990 chunk 1309 optimal weight: 0.0010 chunk 868 optimal weight: 1.9990 chunk 1549 optimal weight: 0.2980 chunk 969 optimal weight: 0.9980 chunk 944 optimal weight: 10.0000 chunk 715 optimal weight: 3.9990 overall best weight: 0.5786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 760 ASN B1018 ASN B2128 GLN ** B2418 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B3696 GLN B3892 ASN ** B3922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4804 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 760 ASN ** E 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E2012 HIS E2128 GLN ** E2418 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E3776 GLN E3892 ASN ** E4804 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 760 ASN ** H1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H2128 GLN ** H2418 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H3696 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H3892 ASN ** H3922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H4148 HIS ** H4804 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K1133 HIS ** K1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2418 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K3696 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K3892 ASN ** K3922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K4148 HIS ** K4804 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6934 moved from start: 0.3872 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.085 116476 Z= 0.154 Angle : 0.506 11.859 158816 Z= 0.251 Chirality : 0.038 0.199 18904 Planarity : 0.004 0.063 20480 Dihedral : 3.361 17.969 16996 Min Nonbonded Distance : 2.152 Molprobity Statistics. All-atom Clashscore : 7.61 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.34 % Favored : 97.66 % Rotamer: Outliers : 2.59 % Allowed : 17.09 % Favored : 80.32 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.55 (0.07), residues: 14468 helix: 1.55 (0.07), residues: 6796 sheet: -0.50 (0.13), residues: 1576 loop : -0.72 (0.08), residues: 6096 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP E1005 HIS 0.026 0.001 HIS K 255 PHE 0.029 0.001 PHE H1962 TYR 0.031 0.001 TYR K5030 ARG 0.008 0.000 ARG H1759 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28936 Ramachandran restraints generated. 14468 Oldfield, 0 Emsley, 14468 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28936 Ramachandran restraints generated. 14468 Oldfield, 0 Emsley, 14468 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2188 residues out of total 12836 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 258 poor density : 1930 time to evaluate : 8.660 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: A 94 ASN cc_start: 0.7804 (t0) cc_final: 0.7527 (m-40) REVERT: A 100 ASP cc_start: 0.7438 (t0) cc_final: 0.7041 (t0) REVERT: B 62 LEU cc_start: 0.5717 (mp) cc_final: 0.4938 (tt) REVERT: B 81 MET cc_start: 0.7309 (ttm) cc_final: 0.6765 (ttt) REVERT: B 261 ARG cc_start: 0.7053 (mtp85) cc_final: 0.5901 (ptm160) REVERT: B 262 LEU cc_start: 0.7725 (OUTLIER) cc_final: 0.7503 (pp) REVERT: B 309 THR cc_start: 0.7696 (p) cc_final: 0.7437 (p) REVERT: B 485 SER cc_start: 0.8972 (m) cc_final: 0.8510 (t) REVERT: B 616 SER cc_start: 0.8785 (p) cc_final: 0.8491 (t) REVERT: B 702 TRP cc_start: 0.7432 (t-100) cc_final: 0.6756 (t-100) REVERT: B 722 TRP cc_start: 0.7667 (m100) cc_final: 0.7318 (m100) REVERT: B 960 MET cc_start: 0.4849 (mmp) cc_final: 0.4608 (tpp) REVERT: B 961 MET cc_start: 0.2641 (mtm) cc_final: 0.2101 (tmm) REVERT: B 1114 GLU cc_start: 0.7485 (pt0) cc_final: 0.7138 (pt0) REVERT: B 1608 MET cc_start: 0.8435 (OUTLIER) cc_final: 0.8205 (ptp) REVERT: B 1626 TRP cc_start: 0.7254 (m100) cc_final: 0.6655 (m100) REVERT: B 1648 MET cc_start: 0.7642 (ptp) cc_final: 0.7349 (ptt) REVERT: B 1652 GLU cc_start: 0.8230 (tt0) cc_final: 0.7983 (tt0) REVERT: B 1655 GLU cc_start: 0.7663 (mt-10) cc_final: 0.7091 (tm-30) REVERT: B 1962 PHE cc_start: 0.8646 (t80) cc_final: 0.8321 (t80) REVERT: B 1987 MET cc_start: 0.7302 (mtp) cc_final: 0.5969 (mmt) REVERT: B 2008 ASN cc_start: 0.8116 (m-40) cc_final: 0.7913 (m110) REVERT: B 2045 ILE cc_start: 0.7791 (tt) cc_final: 0.7573 (tt) REVERT: B 2119 ARG cc_start: 0.7917 (ttm-80) cc_final: 0.7410 (mtp85) REVERT: B 2130 ASP cc_start: 0.7825 (t0) cc_final: 0.7296 (t0) REVERT: B 2253 ASP cc_start: 0.8049 (t0) cc_final: 0.7803 (t0) REVERT: B 2324 TRP cc_start: 0.6960 (p-90) cc_final: 0.5708 (p-90) REVERT: B 2418 HIS cc_start: 0.5566 (t-170) cc_final: 0.5187 (t-170) REVERT: B 2424 MET cc_start: 0.6135 (ttt) cc_final: 0.5894 (ptm) REVERT: B 2583 MET cc_start: 0.2935 (mmt) cc_final: 0.1738 (ttp) REVERT: B 3412 LEU cc_start: 0.7431 (mt) cc_final: 0.7194 (tt) REVERT: B 3634 MET cc_start: 0.6690 (mmp) cc_final: 0.6185 (mmp) REVERT: B 3727 LYS cc_start: 0.7546 (mtpt) cc_final: 0.7212 (mmtt) REVERT: B 3855 ASN cc_start: 0.7381 (t0) cc_final: 0.6970 (t0) REVERT: B 3954 LYS cc_start: 0.8030 (tttt) cc_final: 0.7783 (ttpp) REVERT: B 3979 ARG cc_start: 0.8147 (mtm-85) cc_final: 0.7640 (mtp85) REVERT: B 4037 ARG cc_start: 0.6900 (mtp85) cc_final: 0.6227 (mtp85) REVERT: B 4158 PHE cc_start: 0.6905 (m-80) cc_final: 0.6552 (m-80) REVERT: B 4226 MET cc_start: 0.8660 (mmt) cc_final: 0.8394 (mmm) REVERT: B 4627 TYR cc_start: 0.6272 (t80) cc_final: 0.5904 (m-80) REVERT: B 4653 PHE cc_start: 0.7909 (t80) cc_final: 0.7374 (t80) REVERT: B 4700 ASP cc_start: 0.7281 (OUTLIER) cc_final: 0.6989 (m-30) REVERT: B 4794 MET cc_start: 0.6637 (mmm) cc_final: 0.6361 (mmm) REVERT: B 4837 MET cc_start: 0.7886 (tpp) cc_final: 0.7355 (tpp) REVERT: B 4877 MET cc_start: 0.7314 (tpp) cc_final: 0.7085 (tpp) REVERT: B 4921 PHE cc_start: 0.7202 (t80) cc_final: 0.6461 (t80) REVERT: B 4947 GLN cc_start: 0.7660 (tp40) cc_final: 0.7017 (tt0) REVERT: B 5000 GLU cc_start: 0.7947 (mm-30) cc_final: 0.7462 (mm-30) REVERT: B 5030 TYR cc_start: 0.8259 (m-80) cc_final: 0.7947 (m-10) REVERT: D 65 GLN cc_start: 0.7399 (tm-30) cc_final: 0.7162 (tm-30) REVERT: E 62 LEU cc_start: 0.5813 (mp) cc_final: 0.4985 (tt) REVERT: E 81 MET cc_start: 0.7355 (ttm) cc_final: 0.6756 (ttt) REVERT: E 123 THR cc_start: 0.8764 (t) cc_final: 0.8379 (p) REVERT: E 261 ARG cc_start: 0.7002 (mtp85) cc_final: 0.5837 (ptm160) REVERT: E 262 LEU cc_start: 0.7733 (OUTLIER) cc_final: 0.7437 (pp) REVERT: E 309 THR cc_start: 0.7676 (p) cc_final: 0.7445 (p) REVERT: E 485 SER cc_start: 0.8980 (m) cc_final: 0.8529 (t) REVERT: E 616 SER cc_start: 0.8818 (p) cc_final: 0.8526 (t) REVERT: E 667 MET cc_start: 0.5870 (ttm) cc_final: 0.5640 (ptm) REVERT: E 702 TRP cc_start: 0.7453 (t-100) cc_final: 0.6820 (t-100) REVERT: E 722 TRP cc_start: 0.7608 (m100) cc_final: 0.7291 (m100) REVERT: E 961 MET cc_start: 0.2607 (mtm) cc_final: 0.2009 (tmm) REVERT: E 1113 VAL cc_start: 0.9041 (p) cc_final: 0.8690 (m) REVERT: E 1114 GLU cc_start: 0.7421 (pt0) cc_final: 0.6835 (pt0) REVERT: E 1599 MET cc_start: 0.6379 (ttm) cc_final: 0.6053 (ttt) REVERT: E 1601 MET cc_start: 0.8348 (mmt) cc_final: 0.7964 (mmm) REVERT: E 1648 MET cc_start: 0.7633 (ptp) cc_final: 0.7303 (ptt) REVERT: E 1652 GLU cc_start: 0.8225 (tt0) cc_final: 0.7968 (tt0) REVERT: E 1655 GLU cc_start: 0.7578 (OUTLIER) cc_final: 0.7046 (tm-30) REVERT: E 1987 MET cc_start: 0.7283 (mtp) cc_final: 0.5970 (mmt) REVERT: E 2007 ILE cc_start: 0.7518 (mm) cc_final: 0.7270 (mm) REVERT: E 2008 ASN cc_start: 0.8046 (m-40) cc_final: 0.7809 (m110) REVERT: E 2119 ARG cc_start: 0.7826 (ttm-80) cc_final: 0.7377 (mtp85) REVERT: E 2130 ASP cc_start: 0.7814 (t0) cc_final: 0.7278 (t0) REVERT: E 2177 ASN cc_start: 0.7228 (t0) cc_final: 0.6971 (m-40) REVERT: E 2251 MET cc_start: 0.9305 (tpp) cc_final: 0.9041 (tpp) REVERT: E 2253 ASP cc_start: 0.8095 (t0) cc_final: 0.7740 (t0) REVERT: E 2324 TRP cc_start: 0.6968 (p-90) cc_final: 0.5755 (p-90) REVERT: E 2418 HIS cc_start: 0.5469 (t-170) cc_final: 0.5115 (t-170) REVERT: E 2424 MET cc_start: 0.6218 (ttt) cc_final: 0.5943 (ptm) REVERT: E 2583 MET cc_start: 0.3013 (mmt) cc_final: 0.1741 (ttp) REVERT: E 2622 HIS cc_start: 0.6906 (p90) cc_final: 0.6706 (p90) REVERT: E 3634 MET cc_start: 0.6678 (mmp) cc_final: 0.6173 (mmp) REVERT: E 3727 LYS cc_start: 0.7525 (mtpt) cc_final: 0.7173 (mmtt) REVERT: E 3855 ASN cc_start: 0.7327 (t0) cc_final: 0.6927 (t0) REVERT: E 3954 LYS cc_start: 0.8041 (tttt) cc_final: 0.7784 (ttpp) REVERT: E 4034 MET cc_start: 0.6722 (ptp) cc_final: 0.6324 (ttp) REVERT: E 4037 ARG cc_start: 0.6798 (mtp85) cc_final: 0.6177 (mtp85) REVERT: E 4627 TYR cc_start: 0.6335 (t80) cc_final: 0.5976 (m-80) REVERT: E 4653 PHE cc_start: 0.7897 (t80) cc_final: 0.7346 (t80) REVERT: E 4668 ILE cc_start: 0.7950 (OUTLIER) cc_final: 0.7715 (tp) REVERT: E 4700 ASP cc_start: 0.7252 (OUTLIER) cc_final: 0.6979 (m-30) REVERT: E 4794 MET cc_start: 0.6524 (mmm) cc_final: 0.6237 (mmm) REVERT: E 4837 MET cc_start: 0.7794 (tpp) cc_final: 0.7167 (tpp) REVERT: E 4921 PHE cc_start: 0.7189 (t80) cc_final: 0.6435 (t80) REVERT: E 4947 GLN cc_start: 0.7650 (tp40) cc_final: 0.7018 (tt0) REVERT: E 5000 GLU cc_start: 0.8006 (mm-30) cc_final: 0.7325 (mp0) REVERT: E 5030 TYR cc_start: 0.8261 (m-80) cc_final: 0.7994 (m-10) REVERT: F 52 MET cc_start: 0.7045 (ttm) cc_final: 0.6835 (ttt) REVERT: H 62 LEU cc_start: 0.5680 (mp) cc_final: 0.4904 (tt) REVERT: H 81 MET cc_start: 0.7433 (ttm) cc_final: 0.6856 (ttt) REVERT: H 123 THR cc_start: 0.8692 (t) cc_final: 0.8416 (p) REVERT: H 240 ASP cc_start: 0.7845 (m-30) cc_final: 0.7343 (t70) REVERT: H 261 ARG cc_start: 0.7026 (mtp85) cc_final: 0.5910 (ptm160) REVERT: H 262 LEU cc_start: 0.7749 (OUTLIER) cc_final: 0.7518 (pp) REVERT: H 309 THR cc_start: 0.7687 (p) cc_final: 0.7451 (p) REVERT: H 458 GLU cc_start: 0.8112 (mt-10) cc_final: 0.7844 (mm-30) REVERT: H 485 SER cc_start: 0.8959 (m) cc_final: 0.8503 (t) REVERT: H 616 SER cc_start: 0.8841 (p) cc_final: 0.8534 (t) REVERT: H 686 TRP cc_start: 0.8009 (m100) cc_final: 0.7608 (m100) REVERT: H 702 TRP cc_start: 0.7630 (t-100) cc_final: 0.6903 (t-100) REVERT: H 722 TRP cc_start: 0.7626 (m100) cc_final: 0.7283 (m100) REVERT: H 960 MET cc_start: 0.4790 (mmp) cc_final: 0.4557 (tpp) REVERT: H 961 MET cc_start: 0.2642 (mtm) cc_final: 0.2187 (tmm) REVERT: H 1114 GLU cc_start: 0.7445 (pt0) cc_final: 0.6945 (pt0) REVERT: H 1152 MET cc_start: 0.7607 (mtm) cc_final: 0.7316 (ttm) REVERT: H 1170 MET cc_start: 0.6352 (OUTLIER) cc_final: 0.5665 (mtm) REVERT: H 1648 MET cc_start: 0.7801 (ptp) cc_final: 0.7476 (ptt) REVERT: H 1655 GLU cc_start: 0.7662 (mt-10) cc_final: 0.7149 (tm-30) REVERT: H 1987 MET cc_start: 0.7261 (mtp) cc_final: 0.5908 (mmt) REVERT: H 2119 ARG cc_start: 0.7840 (ttm-80) cc_final: 0.7366 (mtp85) REVERT: H 2130 ASP cc_start: 0.7807 (t0) cc_final: 0.7257 (t0) REVERT: H 2199 MET cc_start: 0.8220 (mmm) cc_final: 0.7096 (mmm) REVERT: H 2253 ASP cc_start: 0.8108 (t0) cc_final: 0.7807 (t0) REVERT: H 2324 TRP cc_start: 0.7009 (p-90) cc_final: 0.5774 (p-90) REVERT: H 2418 HIS cc_start: 0.5482 (t-170) cc_final: 0.5104 (t-170) REVERT: H 2583 MET cc_start: 0.2963 (mmt) cc_final: 0.1820 (ttp) REVERT: H 3634 MET cc_start: 0.6730 (mmp) cc_final: 0.6231 (mmp) REVERT: H 3727 LYS cc_start: 0.7624 (mtpt) cc_final: 0.7232 (mmtt) REVERT: H 3773 MET cc_start: 0.8048 (tmm) cc_final: 0.7618 (tmm) REVERT: H 3855 ASN cc_start: 0.7107 (t0) cc_final: 0.6817 (t0) REVERT: H 3954 LYS cc_start: 0.7998 (tttt) cc_final: 0.7786 (ttpp) REVERT: H 4034 MET cc_start: 0.6814 (ptp) cc_final: 0.6438 (ttp) REVERT: H 4037 ARG cc_start: 0.6806 (mtp85) cc_final: 0.6232 (mtp85) REVERT: H 4145 LEU cc_start: 0.8915 (tp) cc_final: 0.8576 (mt) REVERT: H 4184 ARG cc_start: 0.6647 (ttm170) cc_final: 0.6437 (ttp-110) REVERT: H 4627 TYR cc_start: 0.6444 (t80) cc_final: 0.6067 (m-80) REVERT: H 4653 PHE cc_start: 0.8153 (t80) cc_final: 0.7645 (t80) REVERT: H 4794 MET cc_start: 0.6673 (mmm) cc_final: 0.6376 (mmm) REVERT: H 4837 MET cc_start: 0.7954 (tpp) cc_final: 0.7421 (tpp) REVERT: H 4921 PHE cc_start: 0.7202 (t80) cc_final: 0.6463 (t80) REVERT: H 4947 GLN cc_start: 0.7647 (tp40) cc_final: 0.7012 (tt0) REVERT: H 5000 GLU cc_start: 0.7969 (mm-30) cc_final: 0.7508 (mm-30) REVERT: H 5011 MET cc_start: 0.8324 (ttm) cc_final: 0.8115 (ttm) REVERT: H 5031 GLU cc_start: 0.7544 (pp20) cc_final: 0.7082 (pp20) REVERT: J 65 GLN cc_start: 0.7371 (tm-30) cc_final: 0.7126 (tm-30) REVERT: J 94 ASN cc_start: 0.7999 (t0) cc_final: 0.7713 (m-40) REVERT: K 62 LEU cc_start: 0.5690 (mp) cc_final: 0.4926 (tt) REVERT: K 81 MET cc_start: 0.7412 (ttm) cc_final: 0.6826 (ttt) REVERT: K 196 MET cc_start: 0.6724 (mtm) cc_final: 0.6412 (pmm) REVERT: K 202 MET cc_start: 0.7541 (OUTLIER) cc_final: 0.7198 (ptp) REVERT: K 261 ARG cc_start: 0.7051 (mtp85) cc_final: 0.5925 (ptm160) REVERT: K 262 LEU cc_start: 0.7735 (OUTLIER) cc_final: 0.7508 (pp) REVERT: K 293 LEU cc_start: 0.7132 (OUTLIER) cc_final: 0.6908 (mt) REVERT: K 309 THR cc_start: 0.7659 (p) cc_final: 0.7425 (p) REVERT: K 458 GLU cc_start: 0.8091 (mt-10) cc_final: 0.7826 (mm-30) REVERT: K 485 SER cc_start: 0.8970 (m) cc_final: 0.8512 (t) REVERT: K 544 LEU cc_start: 0.7457 (tt) cc_final: 0.7232 (tt) REVERT: K 616 SER cc_start: 0.8812 (p) cc_final: 0.8508 (t) REVERT: K 686 TRP cc_start: 0.8035 (m100) cc_final: 0.7630 (m100) REVERT: K 702 TRP cc_start: 0.7603 (t-100) cc_final: 0.6900 (t-100) REVERT: K 722 TRP cc_start: 0.7724 (m100) cc_final: 0.7362 (m100) REVERT: K 960 MET cc_start: 0.4859 (mmp) cc_final: 0.4618 (tpp) REVERT: K 961 MET cc_start: 0.2423 (mtm) cc_final: 0.1993 (tmm) REVERT: K 1114 GLU cc_start: 0.7517 (pt0) cc_final: 0.7192 (pt0) REVERT: K 1652 GLU cc_start: 0.8195 (tt0) cc_final: 0.7990 (tt0) REVERT: K 1655 GLU cc_start: 0.7709 (mt-10) cc_final: 0.7115 (tm-30) REVERT: K 1698 LEU cc_start: 0.8587 (tp) cc_final: 0.8294 (tt) REVERT: K 1862 GLN cc_start: 0.7494 (tp40) cc_final: 0.7156 (tt0) REVERT: K 1962 PHE cc_start: 0.8683 (t80) cc_final: 0.8370 (t80) REVERT: K 1987 MET cc_start: 0.7270 (mtp) cc_final: 0.5921 (mmt) REVERT: K 2006 GLN cc_start: 0.8083 (mt0) cc_final: 0.7864 (mt0) REVERT: K 2008 ASN cc_start: 0.7990 (m-40) cc_final: 0.7775 (m110) REVERT: K 2045 ILE cc_start: 0.7809 (tt) cc_final: 0.7552 (tt) REVERT: K 2119 ARG cc_start: 0.7866 (ttm-80) cc_final: 0.7338 (mtp85) REVERT: K 2130 ASP cc_start: 0.7845 (t0) cc_final: 0.7299 (t0) REVERT: K 2199 MET cc_start: 0.8298 (mmm) cc_final: 0.7336 (mmm) REVERT: K 2253 ASP cc_start: 0.8122 (t0) cc_final: 0.7821 (t0) REVERT: K 2324 TRP cc_start: 0.7007 (p-90) cc_final: 0.5853 (p-90) REVERT: K 2418 HIS cc_start: 0.5559 (t-170) cc_final: 0.5196 (t-170) REVERT: K 2583 MET cc_start: 0.3079 (mmt) cc_final: 0.1862 (ttp) REVERT: K 3412 LEU cc_start: 0.7358 (mt) cc_final: 0.7061 (tt) REVERT: K 3634 MET cc_start: 0.6765 (mmp) cc_final: 0.6240 (mmp) REVERT: K 3659 LEU cc_start: 0.8849 (mt) cc_final: 0.8506 (tt) REVERT: K 3727 LYS cc_start: 0.7587 (mtpt) cc_final: 0.7238 (mmtt) REVERT: K 3773 MET cc_start: 0.8036 (tmm) cc_final: 0.7650 (tmm) REVERT: K 3855 ASN cc_start: 0.7169 (t0) cc_final: 0.6882 (t0) REVERT: K 3954 LYS cc_start: 0.7961 (tttt) cc_final: 0.7750 (ttpp) REVERT: K 3979 ARG cc_start: 0.8107 (mtm-85) cc_final: 0.7618 (mtp85) REVERT: K 4037 ARG cc_start: 0.6758 (mtp85) cc_final: 0.6218 (mtp85) REVERT: K 4145 LEU cc_start: 0.8912 (tp) cc_final: 0.8595 (mt) REVERT: K 4184 ARG cc_start: 0.6739 (ttm170) cc_final: 0.6517 (ttp-110) REVERT: K 4627 TYR cc_start: 0.6368 (t80) cc_final: 0.6032 (m-80) REVERT: K 4653 PHE cc_start: 0.8155 (t80) cc_final: 0.7663 (t80) REVERT: K 4794 MET cc_start: 0.6661 (mmm) cc_final: 0.6384 (mmm) REVERT: K 4837 MET cc_start: 0.7840 (tpp) cc_final: 0.7243 (tpp) REVERT: K 4921 PHE cc_start: 0.7212 (t80) cc_final: 0.6472 (t80) REVERT: K 5000 GLU cc_start: 0.7934 (mm-30) cc_final: 0.7371 (mp0) REVERT: K 5031 GLU cc_start: 0.7729 (pp20) cc_final: 0.7262 (pp20) outliers start: 258 outliers final: 213 residues processed: 2069 average time/residue: 0.9165 time to fit residues: 3431.7715 Evaluate side-chains 2085 residues out of total 12836 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 225 poor density : 1860 time to evaluate : 8.579 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 2 VAL Chi-restraints excluded: chain A residue 39 SER Chi-restraints excluded: chain B residue 170 ILE Chi-restraints excluded: chain B residue 201 ASN Chi-restraints excluded: chain B residue 202 MET Chi-restraints excluded: chain B residue 254 THR Chi-restraints excluded: chain B residue 255 HIS Chi-restraints excluded: chain B residue 262 LEU Chi-restraints excluded: chain B residue 339 ILE Chi-restraints excluded: chain B residue 418 LEU Chi-restraints excluded: chain B residue 499 THR Chi-restraints excluded: chain B residue 705 ASN Chi-restraints excluded: chain B residue 716 PHE Chi-restraints excluded: chain B residue 720 HIS Chi-restraints excluded: chain B residue 746 CYS Chi-restraints excluded: chain B residue 780 VAL Chi-restraints excluded: chain B residue 1123 VAL Chi-restraints excluded: chain B residue 1155 LEU Chi-restraints excluded: chain B residue 1169 LEU Chi-restraints excluded: chain B residue 1555 LEU Chi-restraints excluded: chain B residue 1608 MET Chi-restraints excluded: chain B residue 1761 HIS Chi-restraints excluded: chain B residue 1769 THR Chi-restraints excluded: chain B residue 2112 VAL Chi-restraints excluded: chain B residue 2289 LEU Chi-restraints excluded: chain B residue 2306 CYS Chi-restraints excluded: chain B residue 2519 LEU Chi-restraints excluded: chain B residue 2547 MET Chi-restraints excluded: chain B residue 2590 LEU Chi-restraints excluded: chain B residue 2611 LEU Chi-restraints excluded: chain B residue 3646 CYS Chi-restraints excluded: chain B residue 3658 ILE Chi-restraints excluded: chain B residue 3707 THR Chi-restraints excluded: chain B residue 3748 PHE Chi-restraints excluded: chain B residue 3834 CYS Chi-restraints excluded: chain B residue 3924 SER Chi-restraints excluded: chain B residue 4007 LEU Chi-restraints excluded: chain B residue 4020 VAL Chi-restraints excluded: chain B residue 4048 SER Chi-restraints excluded: chain B residue 4049 ASN Chi-restraints excluded: chain B residue 4143 THR Chi-restraints excluded: chain B residue 4550 LEU Chi-restraints excluded: chain B residue 4575 LEU Chi-restraints excluded: chain B residue 4700 ASP Chi-restraints excluded: chain B residue 4821 LEU Chi-restraints excluded: chain B residue 4848 LEU Chi-restraints excluded: chain B residue 4850 THR Chi-restraints excluded: chain B residue 4926 LEU Chi-restraints excluded: chain B residue 4936 ASP Chi-restraints excluded: chain D residue 2 VAL Chi-restraints excluded: chain D residue 39 SER Chi-restraints excluded: chain E residue 119 SER Chi-restraints excluded: chain E residue 201 ASN Chi-restraints excluded: chain E residue 254 THR Chi-restraints excluded: chain E residue 255 HIS Chi-restraints excluded: chain E residue 262 LEU Chi-restraints excluded: chain E residue 339 ILE Chi-restraints excluded: chain E residue 418 LEU Chi-restraints excluded: chain E residue 499 THR Chi-restraints excluded: chain E residue 635 THR Chi-restraints excluded: chain E residue 705 ASN Chi-restraints excluded: chain E residue 716 PHE Chi-restraints excluded: chain E residue 720 HIS Chi-restraints excluded: chain E residue 760 ASN Chi-restraints excluded: chain E residue 780 VAL Chi-restraints excluded: chain E residue 793 LEU Chi-restraints excluded: chain E residue 1018 ASN Chi-restraints excluded: chain E residue 1021 LEU Chi-restraints excluded: chain E residue 1123 VAL Chi-restraints excluded: chain E residue 1169 LEU Chi-restraints excluded: chain E residue 1431 THR Chi-restraints excluded: chain E residue 1554 VAL Chi-restraints excluded: chain E residue 1555 LEU Chi-restraints excluded: chain E residue 1597 MET Chi-restraints excluded: chain E residue 1604 SER Chi-restraints excluded: chain E residue 1655 GLU Chi-restraints excluded: chain E residue 1687 SER Chi-restraints excluded: chain E residue 1761 HIS Chi-restraints excluded: chain E residue 1769 THR Chi-restraints excluded: chain E residue 1813 LEU Chi-restraints excluded: chain E residue 2112 VAL Chi-restraints excluded: chain E residue 2132 LEU Chi-restraints excluded: chain E residue 2165 SER Chi-restraints excluded: chain E residue 2289 LEU Chi-restraints excluded: chain E residue 2306 CYS Chi-restraints excluded: chain E residue 2430 LEU Chi-restraints excluded: chain E residue 2519 LEU Chi-restraints excluded: chain E residue 2547 MET Chi-restraints excluded: chain E residue 2590 LEU Chi-restraints excluded: chain E residue 2609 MET Chi-restraints excluded: chain E residue 2611 LEU Chi-restraints excluded: chain E residue 3646 CYS Chi-restraints excluded: chain E residue 3658 ILE Chi-restraints excluded: chain E residue 3748 PHE Chi-restraints excluded: chain E residue 3834 CYS Chi-restraints excluded: chain E residue 3924 SER Chi-restraints excluded: chain E residue 4007 LEU Chi-restraints excluded: chain E residue 4020 VAL Chi-restraints excluded: chain E residue 4049 ASN Chi-restraints excluded: chain E residue 4143 THR Chi-restraints excluded: chain E residue 4575 LEU Chi-restraints excluded: chain E residue 4668 ILE Chi-restraints excluded: chain E residue 4700 ASP Chi-restraints excluded: chain E residue 4780 VAL Chi-restraints excluded: chain E residue 4814 ILE Chi-restraints excluded: chain E residue 4821 LEU Chi-restraints excluded: chain E residue 4848 LEU Chi-restraints excluded: chain E residue 4850 THR Chi-restraints excluded: chain E residue 4926 LEU Chi-restraints excluded: chain E residue 4936 ASP Chi-restraints excluded: chain G residue 2 VAL Chi-restraints excluded: chain G residue 25 HIS Chi-restraints excluded: chain G residue 39 SER Chi-restraints excluded: chain G residue 44 LYS Chi-restraints excluded: chain H residue 119 SER Chi-restraints excluded: chain H residue 201 ASN Chi-restraints excluded: chain H residue 254 THR Chi-restraints excluded: chain H residue 255 HIS Chi-restraints excluded: chain H residue 262 LEU Chi-restraints excluded: chain H residue 339 ILE Chi-restraints excluded: chain H residue 418 LEU Chi-restraints excluded: chain H residue 449 ILE Chi-restraints excluded: chain H residue 499 THR Chi-restraints excluded: chain H residue 635 THR Chi-restraints excluded: chain H residue 705 ASN Chi-restraints excluded: chain H residue 716 PHE Chi-restraints excluded: chain H residue 720 HIS Chi-restraints excluded: chain H residue 760 ASN Chi-restraints excluded: chain H residue 780 VAL Chi-restraints excluded: chain H residue 1021 LEU Chi-restraints excluded: chain H residue 1123 VAL Chi-restraints excluded: chain H residue 1169 LEU Chi-restraints excluded: chain H residue 1170 MET Chi-restraints excluded: chain H residue 1431 THR Chi-restraints excluded: chain H residue 1554 VAL Chi-restraints excluded: chain H residue 1597 MET Chi-restraints excluded: chain H residue 1761 HIS Chi-restraints excluded: chain H residue 1769 THR Chi-restraints excluded: chain H residue 2132 LEU Chi-restraints excluded: chain H residue 2289 LEU Chi-restraints excluded: chain H residue 2306 CYS Chi-restraints excluded: chain H residue 2519 LEU Chi-restraints excluded: chain H residue 2547 MET Chi-restraints excluded: chain H residue 2590 LEU Chi-restraints excluded: chain H residue 2609 MET Chi-restraints excluded: chain H residue 3646 CYS Chi-restraints excluded: chain H residue 3658 ILE Chi-restraints excluded: chain H residue 3707 THR Chi-restraints excluded: chain H residue 3716 TYR Chi-restraints excluded: chain H residue 3748 PHE Chi-restraints excluded: chain H residue 3924 SER Chi-restraints excluded: chain H residue 4007 LEU Chi-restraints excluded: chain H residue 4020 VAL Chi-restraints excluded: chain H residue 4049 ASN Chi-restraints excluded: chain H residue 4143 THR Chi-restraints excluded: chain H residue 4550 LEU Chi-restraints excluded: chain H residue 4575 LEU Chi-restraints excluded: chain H residue 4780 VAL Chi-restraints excluded: chain H residue 4814 ILE Chi-restraints excluded: chain H residue 4821 LEU Chi-restraints excluded: chain H residue 4848 LEU Chi-restraints excluded: chain H residue 4850 THR Chi-restraints excluded: chain H residue 4924 VAL Chi-restraints excluded: chain H residue 4926 LEU Chi-restraints excluded: chain H residue 4936 ASP Chi-restraints excluded: chain J residue 2 VAL Chi-restraints excluded: chain J residue 39 SER Chi-restraints excluded: chain K residue 119 SER Chi-restraints excluded: chain K residue 201 ASN Chi-restraints excluded: chain K residue 202 MET Chi-restraints excluded: chain K residue 240 ASP Chi-restraints excluded: chain K residue 254 THR Chi-restraints excluded: chain K residue 255 HIS Chi-restraints excluded: chain K residue 262 LEU Chi-restraints excluded: chain K residue 293 LEU Chi-restraints excluded: chain K residue 339 ILE Chi-restraints excluded: chain K residue 418 LEU Chi-restraints excluded: chain K residue 449 ILE Chi-restraints excluded: chain K residue 499 THR Chi-restraints excluded: chain K residue 635 THR Chi-restraints excluded: chain K residue 705 ASN Chi-restraints excluded: chain K residue 716 PHE Chi-restraints excluded: chain K residue 720 HIS Chi-restraints excluded: chain K residue 760 ASN Chi-restraints excluded: chain K residue 780 VAL Chi-restraints excluded: chain K residue 793 LEU Chi-restraints excluded: chain K residue 1021 LEU Chi-restraints excluded: chain K residue 1123 VAL Chi-restraints excluded: chain K residue 1155 LEU Chi-restraints excluded: chain K residue 1169 LEU Chi-restraints excluded: chain K residue 1255 TYR Chi-restraints excluded: chain K residue 1554 VAL Chi-restraints excluded: chain K residue 1555 LEU Chi-restraints excluded: chain K residue 1597 MET Chi-restraints excluded: chain K residue 1604 SER Chi-restraints excluded: chain K residue 1761 HIS Chi-restraints excluded: chain K residue 1769 THR Chi-restraints excluded: chain K residue 2112 VAL Chi-restraints excluded: chain K residue 2132 LEU Chi-restraints excluded: chain K residue 2163 ILE Chi-restraints excluded: chain K residue 2289 LEU Chi-restraints excluded: chain K residue 2306 CYS Chi-restraints excluded: chain K residue 2519 LEU Chi-restraints excluded: chain K residue 2547 MET Chi-restraints excluded: chain K residue 2590 LEU Chi-restraints excluded: chain K residue 3646 CYS Chi-restraints excluded: chain K residue 3707 THR Chi-restraints excluded: chain K residue 3748 PHE Chi-restraints excluded: chain K residue 3834 CYS Chi-restraints excluded: chain K residue 3924 SER Chi-restraints excluded: chain K residue 4007 LEU Chi-restraints excluded: chain K residue 4020 VAL Chi-restraints excluded: chain K residue 4049 ASN Chi-restraints excluded: chain K residue 4143 THR Chi-restraints excluded: chain K residue 4550 LEU Chi-restraints excluded: chain K residue 4575 LEU Chi-restraints excluded: chain K residue 4780 VAL Chi-restraints excluded: chain K residue 4814 ILE Chi-restraints excluded: chain K residue 4820 THR Chi-restraints excluded: chain K residue 4821 LEU Chi-restraints excluded: chain K residue 4848 LEU Chi-restraints excluded: chain K residue 4850 THR Chi-restraints excluded: chain K residue 4912 VAL Chi-restraints excluded: chain K residue 4926 LEU Chi-restraints excluded: chain K residue 4936 ASP Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1608 random chunks: chunk 958 optimal weight: 4.9990 chunk 618 optimal weight: 4.9990 chunk 925 optimal weight: 0.0470 chunk 466 optimal weight: 1.9990 chunk 304 optimal weight: 2.9990 chunk 300 optimal weight: 1.9990 chunk 985 optimal weight: 0.4980 chunk 1055 optimal weight: 30.0000 chunk 766 optimal weight: 0.7980 chunk 144 optimal weight: 1.9990 chunk 1218 optimal weight: 1.9990 overall best weight: 1.0682 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 255 HIS ** B2418 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3696 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3776 GLN ** B3922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4804 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 25 HIS ** E 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 255 HIS ** E1610 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E2012 HIS ** E2418 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3696 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4804 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 255 HIS H1133 HIS ** H2418 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H3696 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H3776 GLN ** H3922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H4804 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 255 HIS K 760 ASN K1133 HIS K1719 HIS ** K2128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2418 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K3696 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K3776 GLN ** K3922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K4804 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6954 moved from start: 0.3957 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 116476 Z= 0.194 Angle : 0.521 12.315 158816 Z= 0.258 Chirality : 0.038 0.163 18904 Planarity : 0.004 0.062 20480 Dihedral : 3.385 18.076 16996 Min Nonbonded Distance : 2.147 Molprobity Statistics. All-atom Clashscore : 7.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.72 % Favored : 97.28 % Rotamer: Outliers : 2.68 % Allowed : 17.27 % Favored : 80.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.61 (0.07), residues: 14468 helix: 1.61 (0.07), residues: 6804 sheet: -0.44 (0.13), residues: 1548 loop : -0.72 (0.08), residues: 6116 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP E1005 HIS 0.004 0.001 HIS E 284 PHE 0.036 0.002 PHE H1962 TYR 0.030 0.001 TYR H5030 ARG 0.010 0.000 ARG B1759 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28936 Ramachandran restraints generated. 14468 Oldfield, 0 Emsley, 14468 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28936 Ramachandran restraints generated. 14468 Oldfield, 0 Emsley, 14468 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2181 residues out of total 12836 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 267 poor density : 1914 time to evaluate : 8.754 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 62 LEU cc_start: 0.5701 (mp) cc_final: 0.4840 (tt) REVERT: B 81 MET cc_start: 0.7364 (ttm) cc_final: 0.6758 (ttt) REVERT: B 261 ARG cc_start: 0.7115 (mtp85) cc_final: 0.5898 (ptm160) REVERT: B 262 LEU cc_start: 0.7734 (OUTLIER) cc_final: 0.7498 (pp) REVERT: B 309 THR cc_start: 0.7731 (p) cc_final: 0.7481 (p) REVERT: B 485 SER cc_start: 0.8963 (m) cc_final: 0.8503 (t) REVERT: B 616 SER cc_start: 0.8839 (p) cc_final: 0.8541 (t) REVERT: B 702 TRP cc_start: 0.7559 (t-100) cc_final: 0.6760 (t-100) REVERT: B 722 TRP cc_start: 0.7669 (m100) cc_final: 0.7270 (m100) REVERT: B 961 MET cc_start: 0.2655 (mtm) cc_final: 0.1981 (tmm) REVERT: B 1114 GLU cc_start: 0.7493 (pt0) cc_final: 0.7189 (pt0) REVERT: B 1152 MET cc_start: 0.7805 (mtm) cc_final: 0.7473 (ttm) REVERT: B 1608 MET cc_start: 0.8418 (mtm) cc_final: 0.8172 (ptp) REVERT: B 1626 TRP cc_start: 0.7208 (m100) cc_final: 0.6674 (m100) REVERT: B 1648 MET cc_start: 0.7608 (ptp) cc_final: 0.7254 (ptt) REVERT: B 1652 GLU cc_start: 0.8285 (tt0) cc_final: 0.7974 (tt0) REVERT: B 1655 GLU cc_start: 0.7685 (mt-10) cc_final: 0.7104 (tm-30) REVERT: B 1962 PHE cc_start: 0.8705 (t80) cc_final: 0.8361 (t80) REVERT: B 1987 MET cc_start: 0.7325 (mtp) cc_final: 0.5992 (mmt) REVERT: B 2008 ASN cc_start: 0.7989 (m-40) cc_final: 0.7763 (m110) REVERT: B 2130 ASP cc_start: 0.7837 (t0) cc_final: 0.7000 (t0) REVERT: B 2253 ASP cc_start: 0.8050 (t0) cc_final: 0.7806 (t0) REVERT: B 2324 TRP cc_start: 0.6879 (p-90) cc_final: 0.5730 (p-90) REVERT: B 2418 HIS cc_start: 0.5672 (t-170) cc_final: 0.5302 (t-170) REVERT: B 2424 MET cc_start: 0.6416 (ttt) cc_final: 0.6081 (ptm) REVERT: B 2583 MET cc_start: 0.3005 (mmt) cc_final: 0.1798 (ttp) REVERT: B 3412 LEU cc_start: 0.7416 (mt) cc_final: 0.7193 (tt) REVERT: B 3634 MET cc_start: 0.6652 (mmp) cc_final: 0.6137 (mmp) REVERT: B 3727 LYS cc_start: 0.7585 (mtpt) cc_final: 0.7243 (mmtt) REVERT: B 3855 ASN cc_start: 0.7410 (t0) cc_final: 0.7004 (t0) REVERT: B 3954 LYS cc_start: 0.8046 (tttt) cc_final: 0.7806 (ttpp) REVERT: B 3979 ARG cc_start: 0.8155 (mtm-85) cc_final: 0.7625 (mtp85) REVERT: B 4037 ARG cc_start: 0.6963 (mtp85) cc_final: 0.6267 (mtp85) REVERT: B 4158 PHE cc_start: 0.6944 (m-80) cc_final: 0.6580 (m-80) REVERT: B 4226 MET cc_start: 0.8633 (mmt) cc_final: 0.8410 (mmm) REVERT: B 4627 TYR cc_start: 0.6270 (t80) cc_final: 0.5916 (m-80) REVERT: B 4653 PHE cc_start: 0.7937 (t80) cc_final: 0.7410 (t80) REVERT: B 4700 ASP cc_start: 0.7297 (OUTLIER) cc_final: 0.6996 (m-30) REVERT: B 4790 LEU cc_start: 0.8125 (OUTLIER) cc_final: 0.7159 (mm) REVERT: B 4794 MET cc_start: 0.6651 (mmm) cc_final: 0.6357 (mmm) REVERT: B 4837 MET cc_start: 0.7899 (tpp) cc_final: 0.7359 (tpp) REVERT: B 4921 PHE cc_start: 0.7263 (t80) cc_final: 0.6541 (t80) REVERT: B 4947 GLN cc_start: 0.7655 (tp40) cc_final: 0.7016 (tt0) REVERT: B 5000 GLU cc_start: 0.7973 (mm-30) cc_final: 0.7487 (mm-30) REVERT: B 5030 TYR cc_start: 0.8320 (m-80) cc_final: 0.7899 (m-10) REVERT: D 44 LYS cc_start: 0.8219 (OUTLIER) cc_final: 0.7820 (pttp) REVERT: D 65 GLN cc_start: 0.7374 (tm-30) cc_final: 0.7155 (tm-30) REVERT: E 62 LEU cc_start: 0.5677 (mp) cc_final: 0.4846 (tt) REVERT: E 81 MET cc_start: 0.7380 (ttm) cc_final: 0.6755 (ttt) REVERT: E 123 THR cc_start: 0.8774 (t) cc_final: 0.8388 (p) REVERT: E 261 ARG cc_start: 0.7151 (mtp85) cc_final: 0.5822 (ptm160) REVERT: E 262 LEU cc_start: 0.7762 (OUTLIER) cc_final: 0.7514 (pp) REVERT: E 309 THR cc_start: 0.7753 (p) cc_final: 0.7509 (p) REVERT: E 416 LYS cc_start: 0.8260 (ttmt) cc_final: 0.7996 (ttmm) REVERT: E 485 SER cc_start: 0.8981 (m) cc_final: 0.8529 (t) REVERT: E 616 SER cc_start: 0.8868 (p) cc_final: 0.8571 (t) REVERT: E 667 MET cc_start: 0.5898 (ttm) cc_final: 0.5665 (ptm) REVERT: E 686 TRP cc_start: 0.8034 (m100) cc_final: 0.7617 (m100) REVERT: E 702 TRP cc_start: 0.7572 (t-100) cc_final: 0.6806 (t-100) REVERT: E 722 TRP cc_start: 0.7666 (m100) cc_final: 0.7312 (m100) REVERT: E 961 MET cc_start: 0.2621 (mtm) cc_final: 0.2014 (tmm) REVERT: E 1113 VAL cc_start: 0.9040 (p) cc_final: 0.8707 (m) REVERT: E 1114 GLU cc_start: 0.7437 (pt0) cc_final: 0.6858 (pt0) REVERT: E 1152 MET cc_start: 0.7805 (mtm) cc_final: 0.7497 (ttm) REVERT: E 1652 GLU cc_start: 0.8273 (tt0) cc_final: 0.8022 (tt0) REVERT: E 1655 GLU cc_start: 0.7634 (OUTLIER) cc_final: 0.7021 (tm-30) REVERT: E 1730 MET cc_start: 0.8140 (mtp) cc_final: 0.7889 (mtm) REVERT: E 1987 MET cc_start: 0.7294 (mtp) cc_final: 0.5972 (mmt) REVERT: E 2007 ILE cc_start: 0.7547 (mm) cc_final: 0.7304 (mm) REVERT: E 2008 ASN cc_start: 0.8048 (m-40) cc_final: 0.7813 (m110) REVERT: E 2045 ILE cc_start: 0.7781 (OUTLIER) cc_final: 0.7574 (tt) REVERT: E 2119 ARG cc_start: 0.7819 (ttm-80) cc_final: 0.7510 (mtp85) REVERT: E 2130 ASP cc_start: 0.7856 (t0) cc_final: 0.6965 (t0) REVERT: E 2251 MET cc_start: 0.9290 (tpp) cc_final: 0.9034 (tpp) REVERT: E 2253 ASP cc_start: 0.8106 (t0) cc_final: 0.7769 (t0) REVERT: E 2324 TRP cc_start: 0.6899 (p-90) cc_final: 0.5683 (p-90) REVERT: E 2360 ARG cc_start: 0.8211 (mmp80) cc_final: 0.7758 (mmp-170) REVERT: E 2418 HIS cc_start: 0.5611 (t-170) cc_final: 0.5250 (t-170) REVERT: E 2424 MET cc_start: 0.6355 (ttt) cc_final: 0.6054 (ptm) REVERT: E 2583 MET cc_start: 0.3043 (mmt) cc_final: 0.1749 (ttp) REVERT: E 3634 MET cc_start: 0.6695 (mmp) cc_final: 0.6191 (mmp) REVERT: E 3727 LYS cc_start: 0.7553 (mtpt) cc_final: 0.7200 (mmtt) REVERT: E 3777 MET cc_start: 0.8204 (mmt) cc_final: 0.7588 (mmm) REVERT: E 3855 ASN cc_start: 0.7328 (t0) cc_final: 0.6933 (t0) REVERT: E 3954 LYS cc_start: 0.8037 (tttt) cc_final: 0.7798 (ttpp) REVERT: E 4034 MET cc_start: 0.6816 (ptp) cc_final: 0.6369 (ttp) REVERT: E 4627 TYR cc_start: 0.6333 (t80) cc_final: 0.5991 (m-80) REVERT: E 4653 PHE cc_start: 0.7917 (t80) cc_final: 0.7378 (t80) REVERT: E 4668 ILE cc_start: 0.7973 (OUTLIER) cc_final: 0.7734 (tp) REVERT: E 4700 ASP cc_start: 0.7276 (OUTLIER) cc_final: 0.6985 (m-30) REVERT: E 4790 LEU cc_start: 0.8150 (OUTLIER) cc_final: 0.7175 (mm) REVERT: E 4794 MET cc_start: 0.6538 (mmm) cc_final: 0.6234 (mmm) REVERT: E 4837 MET cc_start: 0.7880 (tpp) cc_final: 0.7498 (tpp) REVERT: E 4921 PHE cc_start: 0.7156 (t80) cc_final: 0.6455 (t80) REVERT: E 4947 GLN cc_start: 0.7643 (tp40) cc_final: 0.7011 (tt0) REVERT: E 5000 GLU cc_start: 0.8025 (mm-30) cc_final: 0.7362 (mp0) REVERT: E 5030 TYR cc_start: 0.8309 (m-80) cc_final: 0.7900 (m-10) REVERT: H 62 LEU cc_start: 0.5708 (mp) cc_final: 0.4849 (tt) REVERT: H 81 MET cc_start: 0.7397 (ttm) cc_final: 0.6842 (ttt) REVERT: H 123 THR cc_start: 0.8688 (t) cc_final: 0.8402 (p) REVERT: H 240 ASP cc_start: 0.7939 (m-30) cc_final: 0.7389 (t70) REVERT: H 261 ARG cc_start: 0.7184 (mtp85) cc_final: 0.5944 (ptm160) REVERT: H 262 LEU cc_start: 0.7753 (OUTLIER) cc_final: 0.7510 (pp) REVERT: H 309 THR cc_start: 0.7758 (p) cc_final: 0.7512 (p) REVERT: H 458 GLU cc_start: 0.8174 (mt-10) cc_final: 0.7892 (mm-30) REVERT: H 485 SER cc_start: 0.8974 (m) cc_final: 0.8531 (t) REVERT: H 616 SER cc_start: 0.8863 (p) cc_final: 0.8553 (t) REVERT: H 686 TRP cc_start: 0.8067 (m100) cc_final: 0.7643 (m100) REVERT: H 702 TRP cc_start: 0.7731 (t-100) cc_final: 0.6991 (t-100) REVERT: H 722 TRP cc_start: 0.7699 (m100) cc_final: 0.7347 (m100) REVERT: H 961 MET cc_start: 0.2650 (mtm) cc_final: 0.2058 (tmm) REVERT: H 1114 GLU cc_start: 0.7456 (pt0) cc_final: 0.6938 (pt0) REVERT: H 1152 MET cc_start: 0.7660 (mtm) cc_final: 0.7365 (ttm) REVERT: H 1170 MET cc_start: 0.6396 (OUTLIER) cc_final: 0.5695 (mtm) REVERT: H 1648 MET cc_start: 0.7765 (ptp) cc_final: 0.7435 (ptt) REVERT: H 1655 GLU cc_start: 0.7682 (mt-10) cc_final: 0.7125 (tm-30) REVERT: H 1987 MET cc_start: 0.7279 (mtp) cc_final: 0.5935 (mmt) REVERT: H 2119 ARG cc_start: 0.7853 (ttm-80) cc_final: 0.7370 (mtp85) REVERT: H 2130 ASP cc_start: 0.7888 (t0) cc_final: 0.7355 (t0) REVERT: H 2166 LEU cc_start: 0.8841 (OUTLIER) cc_final: 0.8494 (tt) REVERT: H 2199 MET cc_start: 0.8192 (mmm) cc_final: 0.7066 (mmm) REVERT: H 2253 ASP cc_start: 0.8103 (t0) cc_final: 0.7845 (t0) REVERT: H 2324 TRP cc_start: 0.6853 (p-90) cc_final: 0.5654 (p-90) REVERT: H 2418 HIS cc_start: 0.5621 (t-170) cc_final: 0.5219 (t-170) REVERT: H 2583 MET cc_start: 0.3031 (mmt) cc_final: 0.1866 (ttp) REVERT: H 3634 MET cc_start: 0.6752 (mmp) cc_final: 0.6233 (mmp) REVERT: H 3727 LYS cc_start: 0.7691 (mtpt) cc_final: 0.7318 (mmtt) REVERT: H 3773 MET cc_start: 0.8168 (tmm) cc_final: 0.7814 (tmm) REVERT: H 3855 ASN cc_start: 0.7150 (t0) cc_final: 0.6864 (t0) REVERT: H 4034 MET cc_start: 0.6841 (ptp) cc_final: 0.6461 (ttp) REVERT: H 4037 ARG cc_start: 0.6890 (mtp85) cc_final: 0.6290 (mtp85) REVERT: H 4145 LEU cc_start: 0.8955 (tp) cc_final: 0.8638 (mt) REVERT: H 4184 ARG cc_start: 0.6675 (ttm170) cc_final: 0.6445 (ttp-110) REVERT: H 4226 MET cc_start: 0.7896 (mtp) cc_final: 0.7522 (ttp) REVERT: H 4627 TYR cc_start: 0.6415 (t80) cc_final: 0.6060 (m-80) REVERT: H 4653 PHE cc_start: 0.8155 (t80) cc_final: 0.7653 (t80) REVERT: H 4790 LEU cc_start: 0.8146 (OUTLIER) cc_final: 0.7186 (mm) REVERT: H 4794 MET cc_start: 0.6697 (mmm) cc_final: 0.6385 (mmm) REVERT: H 4837 MET cc_start: 0.8026 (tpp) cc_final: 0.7500 (tpp) REVERT: H 4921 PHE cc_start: 0.7255 (t80) cc_final: 0.6509 (t80) REVERT: H 4947 GLN cc_start: 0.7640 (tp40) cc_final: 0.6995 (tt0) REVERT: H 4987 MET cc_start: 0.7133 (OUTLIER) cc_final: 0.6753 (tmm) REVERT: H 5000 GLU cc_start: 0.8011 (mm-30) cc_final: 0.7535 (mm-30) REVERT: H 5031 GLU cc_start: 0.7722 (pp20) cc_final: 0.7276 (pp20) REVERT: J 27 THR cc_start: 0.7346 (m) cc_final: 0.7139 (p) REVERT: J 100 ASP cc_start: 0.7672 (t0) cc_final: 0.7465 (t0) REVERT: K 62 LEU cc_start: 0.5690 (mp) cc_final: 0.4839 (tt) REVERT: K 81 MET cc_start: 0.7410 (ttm) cc_final: 0.6809 (ttt) REVERT: K 202 MET cc_start: 0.7527 (OUTLIER) cc_final: 0.7160 (ptp) REVERT: K 261 ARG cc_start: 0.7041 (mtp85) cc_final: 0.5906 (ptm160) REVERT: K 262 LEU cc_start: 0.7810 (OUTLIER) cc_final: 0.7561 (pp) REVERT: K 293 LEU cc_start: 0.7164 (OUTLIER) cc_final: 0.6950 (mt) REVERT: K 309 THR cc_start: 0.7734 (p) cc_final: 0.7482 (p) REVERT: K 458 GLU cc_start: 0.8136 (mt-10) cc_final: 0.7863 (mm-30) REVERT: K 485 SER cc_start: 0.8973 (m) cc_final: 0.8527 (t) REVERT: K 616 SER cc_start: 0.8832 (p) cc_final: 0.8521 (t) REVERT: K 686 TRP cc_start: 0.8079 (m100) cc_final: 0.7672 (m100) REVERT: K 702 TRP cc_start: 0.7681 (t-100) cc_final: 0.6913 (t-100) REVERT: K 722 TRP cc_start: 0.7679 (m100) cc_final: 0.7277 (m100) REVERT: K 961 MET cc_start: 0.2434 (mtm) cc_final: 0.1867 (tmm) REVERT: K 1114 GLU cc_start: 0.7489 (pt0) cc_final: 0.7178 (pt0) REVERT: K 1152 MET cc_start: 0.7850 (mtm) cc_final: 0.7480 (ttm) REVERT: K 1648 MET cc_start: 0.7644 (ptp) cc_final: 0.7334 (ptt) REVERT: K 1652 GLU cc_start: 0.8251 (tt0) cc_final: 0.7967 (tt0) REVERT: K 1655 GLU cc_start: 0.7685 (mt-10) cc_final: 0.7106 (tm-30) REVERT: K 1862 GLN cc_start: 0.7530 (tp40) cc_final: 0.7253 (tt0) REVERT: K 1962 PHE cc_start: 0.8730 (t80) cc_final: 0.8428 (t80) REVERT: K 1987 MET cc_start: 0.7293 (mtp) cc_final: 0.5942 (mmt) REVERT: K 2045 ILE cc_start: 0.7784 (tt) cc_final: 0.7531 (tt) REVERT: K 2130 ASP cc_start: 0.7850 (t0) cc_final: 0.7025 (t0) REVERT: K 2199 MET cc_start: 0.8282 (mmm) cc_final: 0.7417 (mmm) REVERT: K 2253 ASP cc_start: 0.8138 (t0) cc_final: 0.7850 (t0) REVERT: K 2324 TRP cc_start: 0.6900 (p-90) cc_final: 0.5785 (p-90) REVERT: K 2360 ARG cc_start: 0.8278 (mmp80) cc_final: 0.7754 (mmp-170) REVERT: K 2418 HIS cc_start: 0.5620 (t-170) cc_final: 0.5254 (t-170) REVERT: K 2583 MET cc_start: 0.3137 (mmt) cc_final: 0.1917 (ttp) REVERT: K 3412 LEU cc_start: 0.7380 (mt) cc_final: 0.7050 (tt) REVERT: K 3659 LEU cc_start: 0.8840 (mt) cc_final: 0.8504 (tt) REVERT: K 3727 LYS cc_start: 0.7619 (mtpt) cc_final: 0.7258 (mmtt) REVERT: K 3855 ASN cc_start: 0.7194 (t0) cc_final: 0.6906 (t0) REVERT: K 3954 LYS cc_start: 0.8018 (tttt) cc_final: 0.7789 (ttpp) REVERT: K 3979 ARG cc_start: 0.8112 (mtm-85) cc_final: 0.7610 (mtp85) REVERT: K 4037 ARG cc_start: 0.6836 (mtp85) cc_final: 0.6311 (mtp85) REVERT: K 4145 LEU cc_start: 0.8888 (tp) cc_final: 0.8546 (mt) REVERT: K 4184 ARG cc_start: 0.6639 (ttm170) cc_final: 0.6410 (ttp-110) REVERT: K 4627 TYR cc_start: 0.6383 (t80) cc_final: 0.6057 (m-80) REVERT: K 4653 PHE cc_start: 0.8160 (t80) cc_final: 0.7672 (t80) REVERT: K 4790 LEU cc_start: 0.8154 (OUTLIER) cc_final: 0.7189 (mm) REVERT: K 4794 MET cc_start: 0.6694 (mmm) cc_final: 0.6381 (mmm) REVERT: K 4837 MET cc_start: 0.7780 (tpp) cc_final: 0.7199 (tpp) REVERT: K 4921 PHE cc_start: 0.7275 (t80) cc_final: 0.6565 (t80) REVERT: K 5000 GLU cc_start: 0.7976 (mm-30) cc_final: 0.7401 (mp0) REVERT: K 5031 GLU cc_start: 0.7744 (pp20) cc_final: 0.7271 (pp20) REVERT: L 33 LEU cc_start: 0.6488 (tp) cc_final: 0.5729 (pp) outliers start: 267 outliers final: 219 residues processed: 2068 average time/residue: 0.8623 time to fit residues: 3224.3172 Evaluate side-chains 2115 residues out of total 12836 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 238 poor density : 1877 time to evaluate : 8.519 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 2 VAL Chi-restraints excluded: chain A residue 6 THR Chi-restraints excluded: chain A residue 39 SER Chi-restraints excluded: chain B residue 119 SER Chi-restraints excluded: chain B residue 170 ILE Chi-restraints excluded: chain B residue 201 ASN Chi-restraints excluded: chain B residue 202 MET Chi-restraints excluded: chain B residue 255 HIS Chi-restraints excluded: chain B residue 262 LEU Chi-restraints excluded: chain B residue 339 ILE Chi-restraints excluded: chain B residue 418 LEU Chi-restraints excluded: chain B residue 499 THR Chi-restraints excluded: chain B residue 635 THR Chi-restraints excluded: chain B residue 705 ASN Chi-restraints excluded: chain B residue 716 PHE Chi-restraints excluded: chain B residue 720 HIS Chi-restraints excluded: chain B residue 746 CYS Chi-restraints excluded: chain B residue 780 VAL Chi-restraints excluded: chain B residue 1021 LEU Chi-restraints excluded: chain B residue 1123 VAL Chi-restraints excluded: chain B residue 1155 LEU Chi-restraints excluded: chain B residue 1169 LEU Chi-restraints excluded: chain B residue 1554 VAL Chi-restraints excluded: chain B residue 1555 LEU Chi-restraints excluded: chain B residue 1699 GLU Chi-restraints excluded: chain B residue 1761 HIS Chi-restraints excluded: chain B residue 1769 THR Chi-restraints excluded: chain B residue 2132 LEU Chi-restraints excluded: chain B residue 2159 CYS Chi-restraints excluded: chain B residue 2165 SER Chi-restraints excluded: chain B residue 2289 LEU Chi-restraints excluded: chain B residue 2519 LEU Chi-restraints excluded: chain B residue 2547 MET Chi-restraints excluded: chain B residue 2590 LEU Chi-restraints excluded: chain B residue 2611 LEU Chi-restraints excluded: chain B residue 3646 CYS Chi-restraints excluded: chain B residue 3658 ILE Chi-restraints excluded: chain B residue 3707 THR Chi-restraints excluded: chain B residue 3748 PHE Chi-restraints excluded: chain B residue 3834 CYS Chi-restraints excluded: chain B residue 3924 SER Chi-restraints excluded: chain B residue 4007 LEU Chi-restraints excluded: chain B residue 4020 VAL Chi-restraints excluded: chain B residue 4048 SER Chi-restraints excluded: chain B residue 4049 ASN Chi-restraints excluded: chain B residue 4143 THR Chi-restraints excluded: chain B residue 4145 LEU Chi-restraints excluded: chain B residue 4550 LEU Chi-restraints excluded: chain B residue 4575 LEU Chi-restraints excluded: chain B residue 4700 ASP Chi-restraints excluded: chain B residue 4780 VAL Chi-restraints excluded: chain B residue 4790 LEU Chi-restraints excluded: chain B residue 4814 ILE Chi-restraints excluded: chain B residue 4821 LEU Chi-restraints excluded: chain B residue 4848 LEU Chi-restraints excluded: chain B residue 4850 THR Chi-restraints excluded: chain B residue 4924 VAL Chi-restraints excluded: chain B residue 4926 LEU Chi-restraints excluded: chain B residue 4936 ASP Chi-restraints excluded: chain D residue 2 VAL Chi-restraints excluded: chain D residue 25 HIS Chi-restraints excluded: chain D residue 39 SER Chi-restraints excluded: chain D residue 44 LYS Chi-restraints excluded: chain E residue 119 SER Chi-restraints excluded: chain E residue 201 ASN Chi-restraints excluded: chain E residue 255 HIS Chi-restraints excluded: chain E residue 262 LEU Chi-restraints excluded: chain E residue 339 ILE Chi-restraints excluded: chain E residue 418 LEU Chi-restraints excluded: chain E residue 499 THR Chi-restraints excluded: chain E residue 635 THR Chi-restraints excluded: chain E residue 705 ASN Chi-restraints excluded: chain E residue 716 PHE Chi-restraints excluded: chain E residue 720 HIS Chi-restraints excluded: chain E residue 760 ASN Chi-restraints excluded: chain E residue 780 VAL Chi-restraints excluded: chain E residue 1021 LEU Chi-restraints excluded: chain E residue 1123 VAL Chi-restraints excluded: chain E residue 1169 LEU Chi-restraints excluded: chain E residue 1431 THR Chi-restraints excluded: chain E residue 1554 VAL Chi-restraints excluded: chain E residue 1555 LEU Chi-restraints excluded: chain E residue 1604 SER Chi-restraints excluded: chain E residue 1655 GLU Chi-restraints excluded: chain E residue 1687 SER Chi-restraints excluded: chain E residue 1761 HIS Chi-restraints excluded: chain E residue 1769 THR Chi-restraints excluded: chain E residue 1813 LEU Chi-restraints excluded: chain E residue 2045 ILE Chi-restraints excluded: chain E residue 2165 SER Chi-restraints excluded: chain E residue 2289 LEU Chi-restraints excluded: chain E residue 2519 LEU Chi-restraints excluded: chain E residue 2547 MET Chi-restraints excluded: chain E residue 2590 LEU Chi-restraints excluded: chain E residue 2609 MET Chi-restraints excluded: chain E residue 2611 LEU Chi-restraints excluded: chain E residue 3646 CYS Chi-restraints excluded: chain E residue 3658 ILE Chi-restraints excluded: chain E residue 3748 PHE Chi-restraints excluded: chain E residue 3818 LYS Chi-restraints excluded: chain E residue 3834 CYS Chi-restraints excluded: chain E residue 3924 SER Chi-restraints excluded: chain E residue 4007 LEU Chi-restraints excluded: chain E residue 4020 VAL Chi-restraints excluded: chain E residue 4048 SER Chi-restraints excluded: chain E residue 4049 ASN Chi-restraints excluded: chain E residue 4143 THR Chi-restraints excluded: chain E residue 4550 LEU Chi-restraints excluded: chain E residue 4575 LEU Chi-restraints excluded: chain E residue 4668 ILE Chi-restraints excluded: chain E residue 4700 ASP Chi-restraints excluded: chain E residue 4780 VAL Chi-restraints excluded: chain E residue 4790 LEU Chi-restraints excluded: chain E residue 4814 ILE Chi-restraints excluded: chain E residue 4821 LEU Chi-restraints excluded: chain E residue 4848 LEU Chi-restraints excluded: chain E residue 4850 THR Chi-restraints excluded: chain E residue 4924 VAL Chi-restraints excluded: chain E residue 4926 LEU Chi-restraints excluded: chain E residue 4936 ASP Chi-restraints excluded: chain G residue 2 VAL Chi-restraints excluded: chain G residue 25 HIS Chi-restraints excluded: chain G residue 39 SER Chi-restraints excluded: chain G residue 44 LYS Chi-restraints excluded: chain H residue 119 SER Chi-restraints excluded: chain H residue 201 ASN Chi-restraints excluded: chain H residue 202 MET Chi-restraints excluded: chain H residue 255 HIS Chi-restraints excluded: chain H residue 262 LEU Chi-restraints excluded: chain H residue 339 ILE Chi-restraints excluded: chain H residue 418 LEU Chi-restraints excluded: chain H residue 449 ILE Chi-restraints excluded: chain H residue 499 THR Chi-restraints excluded: chain H residue 635 THR Chi-restraints excluded: chain H residue 705 ASN Chi-restraints excluded: chain H residue 716 PHE Chi-restraints excluded: chain H residue 720 HIS Chi-restraints excluded: chain H residue 760 ASN Chi-restraints excluded: chain H residue 780 VAL Chi-restraints excluded: chain H residue 1021 LEU Chi-restraints excluded: chain H residue 1123 VAL Chi-restraints excluded: chain H residue 1169 LEU Chi-restraints excluded: chain H residue 1170 MET Chi-restraints excluded: chain H residue 1431 THR Chi-restraints excluded: chain H residue 1554 VAL Chi-restraints excluded: chain H residue 1555 LEU Chi-restraints excluded: chain H residue 1739 THR Chi-restraints excluded: chain H residue 1761 HIS Chi-restraints excluded: chain H residue 1769 THR Chi-restraints excluded: chain H residue 2132 LEU Chi-restraints excluded: chain H residue 2165 SER Chi-restraints excluded: chain H residue 2166 LEU Chi-restraints excluded: chain H residue 2212 MET Chi-restraints excluded: chain H residue 2289 LEU Chi-restraints excluded: chain H residue 2306 CYS Chi-restraints excluded: chain H residue 2519 LEU Chi-restraints excluded: chain H residue 2547 MET Chi-restraints excluded: chain H residue 2590 LEU Chi-restraints excluded: chain H residue 3646 CYS Chi-restraints excluded: chain H residue 3658 ILE Chi-restraints excluded: chain H residue 3707 THR Chi-restraints excluded: chain H residue 3716 TYR Chi-restraints excluded: chain H residue 3748 PHE Chi-restraints excluded: chain H residue 3834 CYS Chi-restraints excluded: chain H residue 3924 SER Chi-restraints excluded: chain H residue 4007 LEU Chi-restraints excluded: chain H residue 4020 VAL Chi-restraints excluded: chain H residue 4048 SER Chi-restraints excluded: chain H residue 4049 ASN Chi-restraints excluded: chain H residue 4143 THR Chi-restraints excluded: chain H residue 4550 LEU Chi-restraints excluded: chain H residue 4575 LEU Chi-restraints excluded: chain H residue 4780 VAL Chi-restraints excluded: chain H residue 4790 LEU Chi-restraints excluded: chain H residue 4814 ILE Chi-restraints excluded: chain H residue 4821 LEU Chi-restraints excluded: chain H residue 4848 LEU Chi-restraints excluded: chain H residue 4850 THR Chi-restraints excluded: chain H residue 4924 VAL Chi-restraints excluded: chain H residue 4936 ASP Chi-restraints excluded: chain H residue 4987 MET Chi-restraints excluded: chain J residue 2 VAL Chi-restraints excluded: chain J residue 39 SER Chi-restraints excluded: chain K residue 119 SER Chi-restraints excluded: chain K residue 201 ASN Chi-restraints excluded: chain K residue 202 MET Chi-restraints excluded: chain K residue 255 HIS Chi-restraints excluded: chain K residue 262 LEU Chi-restraints excluded: chain K residue 293 LEU Chi-restraints excluded: chain K residue 339 ILE Chi-restraints excluded: chain K residue 418 LEU Chi-restraints excluded: chain K residue 499 THR Chi-restraints excluded: chain K residue 635 THR Chi-restraints excluded: chain K residue 705 ASN Chi-restraints excluded: chain K residue 716 PHE Chi-restraints excluded: chain K residue 720 HIS Chi-restraints excluded: chain K residue 760 ASN Chi-restraints excluded: chain K residue 780 VAL Chi-restraints excluded: chain K residue 1021 LEU Chi-restraints excluded: chain K residue 1123 VAL Chi-restraints excluded: chain K residue 1155 LEU Chi-restraints excluded: chain K residue 1169 LEU Chi-restraints excluded: chain K residue 1255 TYR Chi-restraints excluded: chain K residue 1554 VAL Chi-restraints excluded: chain K residue 1555 LEU Chi-restraints excluded: chain K residue 1604 SER Chi-restraints excluded: chain K residue 1761 HIS Chi-restraints excluded: chain K residue 1769 THR Chi-restraints excluded: chain K residue 2112 VAL Chi-restraints excluded: chain K residue 2132 LEU Chi-restraints excluded: chain K residue 2163 ILE Chi-restraints excluded: chain K residue 2165 SER Chi-restraints excluded: chain K residue 2289 LEU Chi-restraints excluded: chain K residue 2519 LEU Chi-restraints excluded: chain K residue 2547 MET Chi-restraints excluded: chain K residue 2590 LEU Chi-restraints excluded: chain K residue 3646 CYS Chi-restraints excluded: chain K residue 3707 THR Chi-restraints excluded: chain K residue 3748 PHE Chi-restraints excluded: chain K residue 3834 CYS Chi-restraints excluded: chain K residue 3924 SER Chi-restraints excluded: chain K residue 4007 LEU Chi-restraints excluded: chain K residue 4020 VAL Chi-restraints excluded: chain K residue 4049 ASN Chi-restraints excluded: chain K residue 4143 THR Chi-restraints excluded: chain K residue 4550 LEU Chi-restraints excluded: chain K residue 4575 LEU Chi-restraints excluded: chain K residue 4780 VAL Chi-restraints excluded: chain K residue 4790 LEU Chi-restraints excluded: chain K residue 4814 ILE Chi-restraints excluded: chain K residue 4820 THR Chi-restraints excluded: chain K residue 4821 LEU Chi-restraints excluded: chain K residue 4848 LEU Chi-restraints excluded: chain K residue 4850 THR Chi-restraints excluded: chain K residue 4912 VAL Chi-restraints excluded: chain K residue 4924 VAL Chi-restraints excluded: chain K residue 4926 LEU Chi-restraints excluded: chain K residue 4936 ASP Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1608 random chunks: chunk 1409 optimal weight: 3.9990 chunk 1484 optimal weight: 10.0000 chunk 1354 optimal weight: 0.8980 chunk 1444 optimal weight: 10.0000 chunk 869 optimal weight: 0.6980 chunk 629 optimal weight: 6.9990 chunk 1134 optimal weight: 3.9990 chunk 443 optimal weight: 6.9990 chunk 1305 optimal weight: 50.0000 chunk 1365 optimal weight: 2.9990 chunk 1439 optimal weight: 5.9990 overall best weight: 2.5186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 25 HIS ** B 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 255 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1610 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2418 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3696 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4199 GLN ** B4804 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 255 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 760 ASN E1127 HIS ** E1598 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1610 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2418 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3696 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3776 GLN ** E4148 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E4199 GLN ** E4804 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 255 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 760 ASN ** H1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1610 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2418 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H3696 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H4144 ASN H4148 HIS H4199 GLN ** H4804 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 203 ASN K 610 ASN K 760 ASN ** K2128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2418 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K3696 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K4144 ASN K4148 HIS K4199 GLN ** K4804 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7043 moved from start: 0.4207 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.132 116476 Z= 0.387 Angle : 0.645 14.358 158816 Z= 0.326 Chirality : 0.043 0.266 18904 Planarity : 0.004 0.069 20480 Dihedral : 3.844 20.015 16996 Min Nonbonded Distance : 2.076 Molprobity Statistics. All-atom Clashscore : 9.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.55 % Favored : 96.45 % Rotamer: Outliers : 2.98 % Allowed : 17.32 % Favored : 79.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.18 (0.07), residues: 14468 helix: 1.24 (0.06), residues: 6848 sheet: -0.77 (0.13), residues: 1532 loop : -0.89 (0.08), residues: 6088 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP E1626 HIS 0.046 0.002 HIS K 255 PHE 0.070 0.002 PHE E2035 TYR 0.023 0.002 TYR H5030 ARG 0.011 0.001 ARG H1759 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28936 Ramachandran restraints generated. 14468 Oldfield, 0 Emsley, 14468 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28936 Ramachandran restraints generated. 14468 Oldfield, 0 Emsley, 14468 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2192 residues out of total 12836 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 297 poor density : 1895 time to evaluate : 8.667 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: B 81 MET cc_start: 0.7392 (ttm) cc_final: 0.6834 (ttt) REVERT: B 261 ARG cc_start: 0.7106 (mtp85) cc_final: 0.6802 (ttt-90) REVERT: B 262 LEU cc_start: 0.7790 (OUTLIER) cc_final: 0.7512 (pp) REVERT: B 472 ARG cc_start: 0.7007 (mtp-110) cc_final: 0.6503 (mtt90) REVERT: B 485 SER cc_start: 0.9001 (m) cc_final: 0.8570 (t) REVERT: B 616 SER cc_start: 0.8917 (p) cc_final: 0.8668 (t) REVERT: B 702 TRP cc_start: 0.7892 (t-100) cc_final: 0.6853 (t-100) REVERT: B 722 TRP cc_start: 0.7836 (m100) cc_final: 0.7446 (m100) REVERT: B 848 HIS cc_start: 0.7528 (OUTLIER) cc_final: 0.7110 (p-80) REVERT: B 961 MET cc_start: 0.2711 (mtm) cc_final: 0.2017 (tmm) REVERT: B 1114 GLU cc_start: 0.7586 (pt0) cc_final: 0.7243 (pt0) REVERT: B 1152 MET cc_start: 0.7668 (mtm) cc_final: 0.7398 (ttm) REVERT: B 1585 LYS cc_start: 0.9060 (mptt) cc_final: 0.8766 (mttm) REVERT: B 1608 MET cc_start: 0.8502 (OUTLIER) cc_final: 0.8232 (ptp) REVERT: B 1626 TRP cc_start: 0.7149 (m100) cc_final: 0.6713 (m100) REVERT: B 1652 GLU cc_start: 0.8401 (tt0) cc_final: 0.8120 (tt0) REVERT: B 1655 GLU cc_start: 0.7648 (mt-10) cc_final: 0.6868 (tm-30) REVERT: B 1962 PHE cc_start: 0.8864 (t80) cc_final: 0.8580 (t80) REVERT: B 1987 MET cc_start: 0.7333 (mtp) cc_final: 0.6006 (mmt) REVERT: B 2130 ASP cc_start: 0.8095 (t0) cc_final: 0.7506 (t0) REVERT: B 2253 ASP cc_start: 0.8117 (t0) cc_final: 0.7843 (t0) REVERT: B 2418 HIS cc_start: 0.5801 (t-170) cc_final: 0.5448 (t-170) REVERT: B 2424 MET cc_start: 0.6426 (ttt) cc_final: 0.6086 (ptm) REVERT: B 2583 MET cc_start: 0.3206 (mmt) cc_final: 0.1821 (ptt) REVERT: B 3412 LEU cc_start: 0.7416 (mt) cc_final: 0.7131 (tt) REVERT: B 3634 MET cc_start: 0.6654 (mmp) cc_final: 0.6115 (mmp) REVERT: B 3727 LYS cc_start: 0.7731 (mtpt) cc_final: 0.7418 (mmtt) REVERT: B 3855 ASN cc_start: 0.7376 (t0) cc_final: 0.6988 (t0) REVERT: B 3954 LYS cc_start: 0.8110 (tttt) cc_final: 0.7842 (ttpp) REVERT: B 3979 ARG cc_start: 0.8215 (mtm-85) cc_final: 0.7474 (mtp85) REVERT: B 4034 MET cc_start: 0.7078 (ptp) cc_final: 0.6686 (ttp) REVERT: B 4627 TYR cc_start: 0.6481 (t80) cc_final: 0.6093 (m-80) REVERT: B 4653 PHE cc_start: 0.8189 (t80) cc_final: 0.7599 (t80) REVERT: B 4790 LEU cc_start: 0.8252 (OUTLIER) cc_final: 0.7313 (mm) REVERT: B 4794 MET cc_start: 0.7129 (mmm) cc_final: 0.6745 (mmm) REVERT: B 4837 MET cc_start: 0.7940 (tpp) cc_final: 0.7363 (tpp) REVERT: B 4921 PHE cc_start: 0.7160 (t80) cc_final: 0.6587 (t80) REVERT: B 4947 GLN cc_start: 0.7666 (tp40) cc_final: 0.7023 (tt0) REVERT: B 4980 GLU cc_start: 0.7501 (mm-30) cc_final: 0.6818 (mm-30) REVERT: B 5000 GLU cc_start: 0.8096 (mm-30) cc_final: 0.7607 (mm-30) REVERT: B 5030 TYR cc_start: 0.8381 (m-80) cc_final: 0.7817 (m-10) REVERT: E 81 MET cc_start: 0.7442 (ttm) cc_final: 0.6836 (ttt) REVERT: E 123 THR cc_start: 0.8749 (t) cc_final: 0.8323 (p) REVERT: E 261 ARG cc_start: 0.7131 (mtp85) cc_final: 0.5860 (ptm160) REVERT: E 262 LEU cc_start: 0.7793 (OUTLIER) cc_final: 0.7512 (pp) REVERT: E 416 LYS cc_start: 0.8369 (ttmt) cc_final: 0.8148 (ttmm) REVERT: E 472 ARG cc_start: 0.6805 (mtp-110) cc_final: 0.6416 (mtt90) REVERT: E 485 SER cc_start: 0.9026 (m) cc_final: 0.8591 (t) REVERT: E 616 SER cc_start: 0.8948 (p) cc_final: 0.8693 (t) REVERT: E 667 MET cc_start: 0.6081 (ttm) cc_final: 0.5712 (ptm) REVERT: E 702 TRP cc_start: 0.7900 (t-100) cc_final: 0.6900 (t-100) REVERT: E 722 TRP cc_start: 0.7856 (m100) cc_final: 0.7482 (m100) REVERT: E 808 TYR cc_start: 0.6205 (m-10) cc_final: 0.5967 (m-10) REVERT: E 961 MET cc_start: 0.2677 (mtm) cc_final: 0.2050 (tmm) REVERT: E 1000 ARG cc_start: 0.6977 (mmm-85) cc_final: 0.6658 (mtp180) REVERT: E 1113 VAL cc_start: 0.9065 (p) cc_final: 0.8738 (m) REVERT: E 1114 GLU cc_start: 0.7568 (pt0) cc_final: 0.7045 (pt0) REVERT: E 1152 MET cc_start: 0.7633 (mtm) cc_final: 0.7380 (ttm) REVERT: E 1585 LYS cc_start: 0.9046 (mptt) cc_final: 0.8766 (mttm) REVERT: E 1599 MET cc_start: 0.6689 (ttm) cc_final: 0.6279 (ttt) REVERT: E 1652 GLU cc_start: 0.8456 (tt0) cc_final: 0.8131 (tt0) REVERT: E 1655 GLU cc_start: 0.7748 (OUTLIER) cc_final: 0.6814 (tm-30) REVERT: E 1730 MET cc_start: 0.8179 (mtp) cc_final: 0.7960 (mtm) REVERT: E 1987 MET cc_start: 0.7319 (mtp) cc_final: 0.6008 (mmt) REVERT: E 2007 ILE cc_start: 0.7629 (mm) cc_final: 0.7403 (mm) REVERT: E 2045 ILE cc_start: 0.7828 (OUTLIER) cc_final: 0.7519 (tt) REVERT: E 2130 ASP cc_start: 0.8070 (t0) cc_final: 0.7403 (t0) REVERT: E 2253 ASP cc_start: 0.8111 (t0) cc_final: 0.7797 (t0) REVERT: E 2418 HIS cc_start: 0.5748 (t-170) cc_final: 0.5430 (t-170) REVERT: E 2424 MET cc_start: 0.6457 (ttt) cc_final: 0.6135 (ptm) REVERT: E 2463 PRO cc_start: 0.8000 (Cg_endo) cc_final: 0.7793 (Cg_exo) REVERT: E 2583 MET cc_start: 0.3201 (mmt) cc_final: 0.1810 (ptt) REVERT: E 3634 MET cc_start: 0.6675 (mmp) cc_final: 0.6116 (mmp) REVERT: E 3727 LYS cc_start: 0.7685 (mtpt) cc_final: 0.7393 (mmtt) REVERT: E 3777 MET cc_start: 0.8164 (mmt) cc_final: 0.7459 (mmm) REVERT: E 3788 MET cc_start: 0.8061 (tpt) cc_final: 0.7795 (tpp) REVERT: E 3855 ASN cc_start: 0.7416 (t0) cc_final: 0.6996 (t0) REVERT: E 3954 LYS cc_start: 0.8111 (tttt) cc_final: 0.7844 (ttpp) REVERT: E 4034 MET cc_start: 0.7022 (ptp) cc_final: 0.6624 (ttp) REVERT: E 4037 ARG cc_start: 0.7088 (mtp85) cc_final: 0.6406 (mtp85) REVERT: E 4225 LYS cc_start: 0.7363 (tppp) cc_final: 0.6700 (tptm) REVERT: E 4226 MET cc_start: 0.8112 (mtp) cc_final: 0.7814 (mtp) REVERT: E 4627 TYR cc_start: 0.6555 (t80) cc_final: 0.6172 (m-80) REVERT: E 4653 PHE cc_start: 0.8158 (t80) cc_final: 0.7554 (t80) REVERT: E 4790 LEU cc_start: 0.8335 (OUTLIER) cc_final: 0.7423 (mm) REVERT: E 4794 MET cc_start: 0.6633 (mmm) cc_final: 0.6329 (mmm) REVERT: E 4837 MET cc_start: 0.7911 (tpp) cc_final: 0.7497 (tpp) REVERT: E 4921 PHE cc_start: 0.7152 (t80) cc_final: 0.6580 (t80) REVERT: E 4947 GLN cc_start: 0.7669 (tp40) cc_final: 0.7026 (tt0) REVERT: E 4980 GLU cc_start: 0.7482 (mm-30) cc_final: 0.6801 (mm-30) REVERT: E 5000 GLU cc_start: 0.8143 (mm-30) cc_final: 0.7609 (mm-30) REVERT: E 5030 TYR cc_start: 0.8373 (m-80) cc_final: 0.7792 (m-10) REVERT: G 27 THR cc_start: 0.7598 (m) cc_final: 0.7292 (p) REVERT: G 65 GLN cc_start: 0.7346 (tm-30) cc_final: 0.7083 (tm-30) REVERT: G 100 ASP cc_start: 0.7732 (t0) cc_final: 0.7494 (t0) REVERT: H 81 MET cc_start: 0.7459 (ttm) cc_final: 0.6868 (ttt) REVERT: H 123 THR cc_start: 0.8619 (t) cc_final: 0.8266 (p) REVERT: H 261 ARG cc_start: 0.7115 (mtp85) cc_final: 0.5872 (ptm160) REVERT: H 262 LEU cc_start: 0.7822 (OUTLIER) cc_final: 0.7520 (pp) REVERT: H 438 LEU cc_start: 0.7315 (tp) cc_final: 0.6822 (tp) REVERT: H 458 GLU cc_start: 0.8098 (mt-10) cc_final: 0.7866 (mm-30) REVERT: H 485 SER cc_start: 0.9010 (m) cc_final: 0.8571 (t) REVERT: H 616 SER cc_start: 0.8999 (p) cc_final: 0.8727 (t) REVERT: H 686 TRP cc_start: 0.7991 (m100) cc_final: 0.7581 (m100) REVERT: H 702 TRP cc_start: 0.8059 (t-100) cc_final: 0.6925 (t-100) REVERT: H 722 TRP cc_start: 0.7830 (m100) cc_final: 0.7488 (m100) REVERT: H 961 MET cc_start: 0.2699 (mtm) cc_final: 0.2091 (tmm) REVERT: H 1114 GLU cc_start: 0.7595 (pt0) cc_final: 0.7115 (pt0) REVERT: H 1170 MET cc_start: 0.6359 (OUTLIER) cc_final: 0.5645 (mtm) REVERT: H 1230 MET cc_start: 0.7622 (mtt) cc_final: 0.7371 (mtt) REVERT: H 1585 LYS cc_start: 0.9019 (mttt) cc_final: 0.8750 (mttm) REVERT: H 1648 MET cc_start: 0.7776 (ptp) cc_final: 0.7439 (ptt) REVERT: H 1655 GLU cc_start: 0.7548 (mt-10) cc_final: 0.6813 (tm-30) REVERT: H 1987 MET cc_start: 0.7232 (mtp) cc_final: 0.5868 (mmt) REVERT: H 2130 ASP cc_start: 0.8047 (t0) cc_final: 0.7398 (t0) REVERT: H 2253 ASP cc_start: 0.8106 (t0) cc_final: 0.7802 (t0) REVERT: H 2360 ARG cc_start: 0.8206 (mmp80) cc_final: 0.7725 (mmp-170) REVERT: H 2418 HIS cc_start: 0.5777 (t-170) cc_final: 0.5390 (t-170) REVERT: H 2583 MET cc_start: 0.3391 (mmt) cc_final: 0.2038 (ptt) REVERT: H 3634 MET cc_start: 0.6752 (mmp) cc_final: 0.6181 (mmp) REVERT: H 3727 LYS cc_start: 0.7686 (mtpt) cc_final: 0.7402 (mmtt) REVERT: H 3855 ASN cc_start: 0.7217 (t0) cc_final: 0.6942 (t0) REVERT: H 4037 ARG cc_start: 0.7003 (mtp85) cc_final: 0.6442 (mtp85) REVERT: H 4145 LEU cc_start: 0.9006 (tp) cc_final: 0.8802 (mt) REVERT: H 4184 ARG cc_start: 0.6903 (ttm170) cc_final: 0.6673 (ttp-110) REVERT: H 4225 LYS cc_start: 0.7335 (tppp) cc_final: 0.6767 (tptp) REVERT: H 4627 TYR cc_start: 0.6651 (t80) cc_final: 0.6243 (m-80) REVERT: H 4653 PHE cc_start: 0.8165 (t80) cc_final: 0.7584 (t80) REVERT: H 4790 LEU cc_start: 0.8288 (OUTLIER) cc_final: 0.7377 (mm) REVERT: H 4794 MET cc_start: 0.6795 (mmm) cc_final: 0.6481 (mmm) REVERT: H 4837 MET cc_start: 0.8084 (tpp) cc_final: 0.7523 (tpp) REVERT: H 4921 PHE cc_start: 0.7168 (t80) cc_final: 0.6611 (t80) REVERT: H 4947 GLN cc_start: 0.7659 (tp40) cc_final: 0.7025 (tt0) REVERT: H 4980 GLU cc_start: 0.7500 (mm-30) cc_final: 0.6823 (mm-30) REVERT: H 5000 GLU cc_start: 0.8123 (mm-30) cc_final: 0.7628 (mm-30) REVERT: K 81 MET cc_start: 0.7432 (ttm) cc_final: 0.6862 (ttt) REVERT: K 261 ARG cc_start: 0.7195 (mtp85) cc_final: 0.6848 (ttt-90) REVERT: K 262 LEU cc_start: 0.7821 (OUTLIER) cc_final: 0.7516 (pp) REVERT: K 293 LEU cc_start: 0.7341 (OUTLIER) cc_final: 0.7134 (mt) REVERT: K 438 LEU cc_start: 0.7291 (tp) cc_final: 0.6802 (tp) REVERT: K 458 GLU cc_start: 0.8111 (mt-10) cc_final: 0.7855 (mm-30) REVERT: K 485 SER cc_start: 0.9019 (m) cc_final: 0.8586 (t) REVERT: K 616 SER cc_start: 0.8970 (p) cc_final: 0.8697 (t) REVERT: K 686 TRP cc_start: 0.8073 (m100) cc_final: 0.7674 (m100) REVERT: K 702 TRP cc_start: 0.8022 (t-100) cc_final: 0.6956 (t-100) REVERT: K 722 TRP cc_start: 0.7835 (m100) cc_final: 0.7444 (m100) REVERT: K 961 MET cc_start: 0.2688 (mtm) cc_final: 0.2040 (tmm) REVERT: K 1114 GLU cc_start: 0.7645 (pt0) cc_final: 0.7196 (pt0) REVERT: K 1152 MET cc_start: 0.7923 (mtm) cc_final: 0.7580 (ttm) REVERT: K 1230 MET cc_start: 0.7610 (mtt) cc_final: 0.7341 (mtt) REVERT: K 1585 LYS cc_start: 0.9024 (mptt) cc_final: 0.8755 (mttm) REVERT: K 1648 MET cc_start: 0.7581 (ptp) cc_final: 0.7221 (ptt) REVERT: K 1652 GLU cc_start: 0.8384 (tt0) cc_final: 0.7996 (tt0) REVERT: K 1655 GLU cc_start: 0.7746 (mt-10) cc_final: 0.6937 (tm-30) REVERT: K 1962 PHE cc_start: 0.8865 (t80) cc_final: 0.8594 (t80) REVERT: K 1987 MET cc_start: 0.7247 (mtp) cc_final: 0.5877 (mmt) REVERT: K 2045 ILE cc_start: 0.7858 (tt) cc_final: 0.7580 (tt) REVERT: K 2130 ASP cc_start: 0.8061 (t0) cc_final: 0.7487 (t0) REVERT: K 2199 MET cc_start: 0.8366 (mmm) cc_final: 0.7487 (mmm) REVERT: K 2253 ASP cc_start: 0.8186 (t0) cc_final: 0.7899 (t0) REVERT: K 2418 HIS cc_start: 0.5854 (t-170) cc_final: 0.5466 (t-170) REVERT: K 2583 MET cc_start: 0.3477 (mmt) cc_final: 0.2106 (ptt) REVERT: K 3412 LEU cc_start: 0.7388 (mt) cc_final: 0.7000 (tt) REVERT: K 3659 LEU cc_start: 0.8782 (mt) cc_final: 0.8390 (mt) REVERT: K 3727 LYS cc_start: 0.7714 (mtpt) cc_final: 0.7406 (mmtt) REVERT: K 3855 ASN cc_start: 0.7282 (t0) cc_final: 0.6995 (t0) REVERT: K 3954 LYS cc_start: 0.8080 (tttt) cc_final: 0.7841 (ttpp) REVERT: K 3979 ARG cc_start: 0.8204 (mtm-85) cc_final: 0.7548 (mtp85) REVERT: K 4037 ARG cc_start: 0.7019 (mtp85) cc_final: 0.6477 (mtp85) REVERT: K 4184 ARG cc_start: 0.6887 (ttm170) cc_final: 0.6659 (ttp-110) REVERT: K 4225 LYS cc_start: 0.7482 (tppp) cc_final: 0.6664 (tptm) REVERT: K 4226 MET cc_start: 0.8521 (tpp) cc_final: 0.8202 (tpp) REVERT: K 4627 TYR cc_start: 0.6589 (t80) cc_final: 0.6231 (m-80) REVERT: K 4653 PHE cc_start: 0.8179 (t80) cc_final: 0.7614 (t80) REVERT: K 4790 LEU cc_start: 0.8220 (OUTLIER) cc_final: 0.7277 (mm) REVERT: K 4794 MET cc_start: 0.7264 (mmm) cc_final: 0.6920 (mmm) REVERT: K 4837 MET cc_start: 0.7899 (tpp) cc_final: 0.7259 (tpp) REVERT: K 4921 PHE cc_start: 0.7200 (t80) cc_final: 0.6647 (t80) REVERT: K 4980 GLU cc_start: 0.7457 (mm-30) cc_final: 0.6759 (mm-30) REVERT: K 5000 GLU cc_start: 0.8087 (mm-30) cc_final: 0.7614 (mm-30) outliers start: 297 outliers final: 253 residues processed: 2063 average time/residue: 0.9343 time to fit residues: 3489.0631 Evaluate side-chains 2128 residues out of total 12836 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 267 poor density : 1861 time to evaluate : 8.551 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 2 VAL Chi-restraints excluded: chain A residue 6 THR Chi-restraints excluded: chain A residue 25 HIS Chi-restraints excluded: chain A residue 27 THR Chi-restraints excluded: chain A residue 39 SER Chi-restraints excluded: chain B residue 20 VAL Chi-restraints excluded: chain B residue 119 SER Chi-restraints excluded: chain B residue 170 ILE Chi-restraints excluded: chain B residue 201 ASN Chi-restraints excluded: chain B residue 202 MET Chi-restraints excluded: chain B residue 254 THR Chi-restraints excluded: chain B residue 262 LEU Chi-restraints excluded: chain B residue 339 ILE Chi-restraints excluded: chain B residue 418 LEU Chi-restraints excluded: chain B residue 499 THR Chi-restraints excluded: chain B residue 635 THR Chi-restraints excluded: chain B residue 705 ASN Chi-restraints excluded: chain B residue 716 PHE Chi-restraints excluded: chain B residue 720 HIS Chi-restraints excluded: chain B residue 746 CYS Chi-restraints excluded: chain B residue 760 ASN Chi-restraints excluded: chain B residue 780 VAL Chi-restraints excluded: chain B residue 787 VAL Chi-restraints excluded: chain B residue 816 LEU Chi-restraints excluded: chain B residue 848 HIS Chi-restraints excluded: chain B residue 1021 LEU Chi-restraints excluded: chain B residue 1113 VAL Chi-restraints excluded: chain B residue 1123 VAL Chi-restraints excluded: chain B residue 1155 LEU Chi-restraints excluded: chain B residue 1169 LEU Chi-restraints excluded: chain B residue 1554 VAL Chi-restraints excluded: chain B residue 1555 LEU Chi-restraints excluded: chain B residue 1608 MET Chi-restraints excluded: chain B residue 1687 SER Chi-restraints excluded: chain B residue 1761 HIS Chi-restraints excluded: chain B residue 1769 THR Chi-restraints excluded: chain B residue 2045 ILE Chi-restraints excluded: chain B residue 2163 ILE Chi-restraints excluded: chain B residue 2165 SER Chi-restraints excluded: chain B residue 2289 LEU Chi-restraints excluded: chain B residue 2519 LEU Chi-restraints excluded: chain B residue 2547 MET Chi-restraints excluded: chain B residue 2569 LEU Chi-restraints excluded: chain B residue 2590 LEU Chi-restraints excluded: chain B residue 2611 LEU Chi-restraints excluded: chain B residue 3646 CYS Chi-restraints excluded: chain B residue 3658 ILE Chi-restraints excluded: chain B residue 3707 THR Chi-restraints excluded: chain B residue 3748 PHE Chi-restraints excluded: chain B residue 3834 CYS Chi-restraints excluded: chain B residue 3924 SER Chi-restraints excluded: chain B residue 4007 LEU Chi-restraints excluded: chain B residue 4020 VAL Chi-restraints excluded: chain B residue 4048 SER Chi-restraints excluded: chain B residue 4049 ASN Chi-restraints excluded: chain B residue 4143 THR Chi-restraints excluded: chain B residue 4145 LEU Chi-restraints excluded: chain B residue 4550 LEU Chi-restraints excluded: chain B residue 4575 LEU Chi-restraints excluded: chain B residue 4649 THR Chi-restraints excluded: chain B residue 4780 VAL Chi-restraints excluded: chain B residue 4790 LEU Chi-restraints excluded: chain B residue 4814 ILE Chi-restraints excluded: chain B residue 4821 LEU Chi-restraints excluded: chain B residue 4848 LEU Chi-restraints excluded: chain B residue 4850 THR Chi-restraints excluded: chain B residue 4924 VAL Chi-restraints excluded: chain B residue 4926 LEU Chi-restraints excluded: chain B residue 4936 ASP Chi-restraints excluded: chain D residue 2 VAL Chi-restraints excluded: chain D residue 6 THR Chi-restraints excluded: chain D residue 25 HIS Chi-restraints excluded: chain D residue 39 SER Chi-restraints excluded: chain D residue 44 LYS Chi-restraints excluded: chain E residue 119 SER Chi-restraints excluded: chain E residue 201 ASN Chi-restraints excluded: chain E residue 254 THR Chi-restraints excluded: chain E residue 262 LEU Chi-restraints excluded: chain E residue 339 ILE Chi-restraints excluded: chain E residue 418 LEU Chi-restraints excluded: chain E residue 499 THR Chi-restraints excluded: chain E residue 635 THR Chi-restraints excluded: chain E residue 689 THR Chi-restraints excluded: chain E residue 705 ASN Chi-restraints excluded: chain E residue 716 PHE Chi-restraints excluded: chain E residue 720 HIS Chi-restraints excluded: chain E residue 760 ASN Chi-restraints excluded: chain E residue 780 VAL Chi-restraints excluded: chain E residue 1123 VAL Chi-restraints excluded: chain E residue 1127 HIS Chi-restraints excluded: chain E residue 1169 LEU Chi-restraints excluded: chain E residue 1431 THR Chi-restraints excluded: chain E residue 1554 VAL Chi-restraints excluded: chain E residue 1555 LEU Chi-restraints excluded: chain E residue 1604 SER Chi-restraints excluded: chain E residue 1655 GLU Chi-restraints excluded: chain E residue 1687 SER Chi-restraints excluded: chain E residue 1761 HIS Chi-restraints excluded: chain E residue 1769 THR Chi-restraints excluded: chain E residue 1813 LEU Chi-restraints excluded: chain E residue 2045 ILE Chi-restraints excluded: chain E residue 2163 ILE Chi-restraints excluded: chain E residue 2165 SER Chi-restraints excluded: chain E residue 2212 MET Chi-restraints excluded: chain E residue 2289 LEU Chi-restraints excluded: chain E residue 2306 CYS Chi-restraints excluded: chain E residue 2519 LEU Chi-restraints excluded: chain E residue 2547 MET Chi-restraints excluded: chain E residue 2569 LEU Chi-restraints excluded: chain E residue 2590 LEU Chi-restraints excluded: chain E residue 2609 MET Chi-restraints excluded: chain E residue 2611 LEU Chi-restraints excluded: chain E residue 3646 CYS Chi-restraints excluded: chain E residue 3658 ILE Chi-restraints excluded: chain E residue 3707 THR Chi-restraints excluded: chain E residue 3834 CYS Chi-restraints excluded: chain E residue 3924 SER Chi-restraints excluded: chain E residue 4007 LEU Chi-restraints excluded: chain E residue 4020 VAL Chi-restraints excluded: chain E residue 4048 SER Chi-restraints excluded: chain E residue 4049 ASN Chi-restraints excluded: chain E residue 4143 THR Chi-restraints excluded: chain E residue 4550 LEU Chi-restraints excluded: chain E residue 4575 LEU Chi-restraints excluded: chain E residue 4649 THR Chi-restraints excluded: chain E residue 4668 ILE Chi-restraints excluded: chain E residue 4780 VAL Chi-restraints excluded: chain E residue 4790 LEU Chi-restraints excluded: chain E residue 4814 ILE Chi-restraints excluded: chain E residue 4820 THR Chi-restraints excluded: chain E residue 4821 LEU Chi-restraints excluded: chain E residue 4848 LEU Chi-restraints excluded: chain E residue 4850 THR Chi-restraints excluded: chain E residue 4924 VAL Chi-restraints excluded: chain E residue 4926 LEU Chi-restraints excluded: chain E residue 4936 ASP Chi-restraints excluded: chain G residue 2 VAL Chi-restraints excluded: chain G residue 6 THR Chi-restraints excluded: chain G residue 25 HIS Chi-restraints excluded: chain G residue 39 SER Chi-restraints excluded: chain G residue 44 LYS Chi-restraints excluded: chain H residue 119 SER Chi-restraints excluded: chain H residue 201 ASN Chi-restraints excluded: chain H residue 202 MET Chi-restraints excluded: chain H residue 254 THR Chi-restraints excluded: chain H residue 262 LEU Chi-restraints excluded: chain H residue 339 ILE Chi-restraints excluded: chain H residue 418 LEU Chi-restraints excluded: chain H residue 449 ILE Chi-restraints excluded: chain H residue 499 THR Chi-restraints excluded: chain H residue 635 THR Chi-restraints excluded: chain H residue 705 ASN Chi-restraints excluded: chain H residue 716 PHE Chi-restraints excluded: chain H residue 720 HIS Chi-restraints excluded: chain H residue 760 ASN Chi-restraints excluded: chain H residue 780 VAL Chi-restraints excluded: chain H residue 787 VAL Chi-restraints excluded: chain H residue 1113 VAL Chi-restraints excluded: chain H residue 1123 VAL Chi-restraints excluded: chain H residue 1169 LEU Chi-restraints excluded: chain H residue 1170 MET Chi-restraints excluded: chain H residue 1431 THR Chi-restraints excluded: chain H residue 1554 VAL Chi-restraints excluded: chain H residue 1555 LEU Chi-restraints excluded: chain H residue 1739 THR Chi-restraints excluded: chain H residue 1761 HIS Chi-restraints excluded: chain H residue 1769 THR Chi-restraints excluded: chain H residue 1813 LEU Chi-restraints excluded: chain H residue 2132 LEU Chi-restraints excluded: chain H residue 2163 ILE Chi-restraints excluded: chain H residue 2165 SER Chi-restraints excluded: chain H residue 2289 LEU Chi-restraints excluded: chain H residue 2519 LEU Chi-restraints excluded: chain H residue 2547 MET Chi-restraints excluded: chain H residue 2590 LEU Chi-restraints excluded: chain H residue 3646 CYS Chi-restraints excluded: chain H residue 3658 ILE Chi-restraints excluded: chain H residue 3707 THR Chi-restraints excluded: chain H residue 3716 TYR Chi-restraints excluded: chain H residue 3748 PHE Chi-restraints excluded: chain H residue 3834 CYS Chi-restraints excluded: chain H residue 3857 ASP Chi-restraints excluded: chain H residue 3924 SER Chi-restraints excluded: chain H residue 4007 LEU Chi-restraints excluded: chain H residue 4020 VAL Chi-restraints excluded: chain H residue 4048 SER Chi-restraints excluded: chain H residue 4049 ASN Chi-restraints excluded: chain H residue 4143 THR Chi-restraints excluded: chain H residue 4550 LEU Chi-restraints excluded: chain H residue 4575 LEU Chi-restraints excluded: chain H residue 4649 THR Chi-restraints excluded: chain H residue 4700 ASP Chi-restraints excluded: chain H residue 4712 ASN Chi-restraints excluded: chain H residue 4780 VAL Chi-restraints excluded: chain H residue 4790 LEU Chi-restraints excluded: chain H residue 4814 ILE Chi-restraints excluded: chain H residue 4821 LEU Chi-restraints excluded: chain H residue 4848 LEU Chi-restraints excluded: chain H residue 4850 THR Chi-restraints excluded: chain H residue 4924 VAL Chi-restraints excluded: chain H residue 4936 ASP Chi-restraints excluded: chain J residue 2 VAL Chi-restraints excluded: chain J residue 39 SER Chi-restraints excluded: chain K residue 20 VAL Chi-restraints excluded: chain K residue 119 SER Chi-restraints excluded: chain K residue 201 ASN Chi-restraints excluded: chain K residue 202 MET Chi-restraints excluded: chain K residue 254 THR Chi-restraints excluded: chain K residue 255 HIS Chi-restraints excluded: chain K residue 262 LEU Chi-restraints excluded: chain K residue 293 LEU Chi-restraints excluded: chain K residue 339 ILE Chi-restraints excluded: chain K residue 418 LEU Chi-restraints excluded: chain K residue 449 ILE Chi-restraints excluded: chain K residue 499 THR Chi-restraints excluded: chain K residue 607 CYS Chi-restraints excluded: chain K residue 635 THR Chi-restraints excluded: chain K residue 705 ASN Chi-restraints excluded: chain K residue 716 PHE Chi-restraints excluded: chain K residue 720 HIS Chi-restraints excluded: chain K residue 780 VAL Chi-restraints excluded: chain K residue 787 VAL Chi-restraints excluded: chain K residue 816 LEU Chi-restraints excluded: chain K residue 1123 VAL Chi-restraints excluded: chain K residue 1155 LEU Chi-restraints excluded: chain K residue 1169 LEU Chi-restraints excluded: chain K residue 1554 VAL Chi-restraints excluded: chain K residue 1555 LEU Chi-restraints excluded: chain K residue 1604 SER Chi-restraints excluded: chain K residue 1639 LEU Chi-restraints excluded: chain K residue 1761 HIS Chi-restraints excluded: chain K residue 1769 THR Chi-restraints excluded: chain K residue 2112 VAL Chi-restraints excluded: chain K residue 2132 LEU Chi-restraints excluded: chain K residue 2163 ILE Chi-restraints excluded: chain K residue 2165 SER Chi-restraints excluded: chain K residue 2186 ILE Chi-restraints excluded: chain K residue 2289 LEU Chi-restraints excluded: chain K residue 2519 LEU Chi-restraints excluded: chain K residue 2547 MET Chi-restraints excluded: chain K residue 2590 LEU Chi-restraints excluded: chain K residue 3646 CYS Chi-restraints excluded: chain K residue 3658 ILE Chi-restraints excluded: chain K residue 3707 THR Chi-restraints excluded: chain K residue 3748 PHE Chi-restraints excluded: chain K residue 3834 CYS Chi-restraints excluded: chain K residue 3924 SER Chi-restraints excluded: chain K residue 4007 LEU Chi-restraints excluded: chain K residue 4020 VAL Chi-restraints excluded: chain K residue 4049 ASN Chi-restraints excluded: chain K residue 4143 THR Chi-restraints excluded: chain K residue 4550 LEU Chi-restraints excluded: chain K residue 4575 LEU Chi-restraints excluded: chain K residue 4649 THR Chi-restraints excluded: chain K residue 4700 ASP Chi-restraints excluded: chain K residue 4780 VAL Chi-restraints excluded: chain K residue 4790 LEU Chi-restraints excluded: chain K residue 4814 ILE Chi-restraints excluded: chain K residue 4820 THR Chi-restraints excluded: chain K residue 4821 LEU Chi-restraints excluded: chain K residue 4848 LEU Chi-restraints excluded: chain K residue 4850 THR Chi-restraints excluded: chain K residue 4912 VAL Chi-restraints excluded: chain K residue 4924 VAL Chi-restraints excluded: chain K residue 4926 LEU Chi-restraints excluded: chain K residue 4936 ASP Chi-restraints excluded: chain K residue 5011 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1608 random chunks: chunk 948 optimal weight: 0.6980 chunk 1527 optimal weight: 0.9980 chunk 932 optimal weight: 0.5980 chunk 724 optimal weight: 0.9980 chunk 1061 optimal weight: 10.0000 chunk 1601 optimal weight: 0.9990 chunk 1474 optimal weight: 10.0000 chunk 1275 optimal weight: 0.9990 chunk 132 optimal weight: 0.9980 chunk 985 optimal weight: 0.1980 chunk 782 optimal weight: 1.9990 overall best weight: 0.6980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 255 HIS B 610 ASN ** B1610 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2418 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3696 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3776 GLN ** B3922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4804 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 25 HIS ** E 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 255 HIS ** E 705 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E1127 HIS ** E1610 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2418 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E3696 GLN E3776 GLN ** E4148 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4804 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 218 HIS H 255 HIS ** H 705 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H1133 HIS H1661 GLN ** H2128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2418 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H3696 GLN H3776 GLN ** H3922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H4148 HIS ** H4804 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 255 HIS K1133 HIS ** K2128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2418 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K3696 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K3776 GLN ** K3922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K4148 HIS ** K4804 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6956 moved from start: 0.4199 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.055 116476 Z= 0.163 Angle : 0.534 13.566 158816 Z= 0.264 Chirality : 0.038 0.160 18904 Planarity : 0.004 0.063 20480 Dihedral : 3.550 19.072 16996 Min Nonbonded Distance : 2.135 Molprobity Statistics. All-atom Clashscore : 8.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.67 % Favored : 97.33 % Rotamer: Outliers : 2.22 % Allowed : 18.44 % Favored : 79.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.56 (0.07), residues: 14468 helix: 1.58 (0.07), residues: 6792 sheet: -0.58 (0.13), residues: 1528 loop : -0.72 (0.08), residues: 6148 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP E1626 HIS 0.017 0.001 HIS E1127 PHE 0.049 0.002 PHE E2035 TYR 0.017 0.001 TYR E1966 ARG 0.009 0.000 ARG B1759 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28936 Ramachandran restraints generated. 14468 Oldfield, 0 Emsley, 14468 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28936 Ramachandran restraints generated. 14468 Oldfield, 0 Emsley, 14468 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2162 residues out of total 12836 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 221 poor density : 1941 time to evaluate : 8.646 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 81 MET cc_start: 0.7334 (ttm) cc_final: 0.6786 (ttt) REVERT: B 261 ARG cc_start: 0.7110 (mtp85) cc_final: 0.6738 (ttt-90) REVERT: B 262 LEU cc_start: 0.7731 (OUTLIER) cc_final: 0.7424 (pp) REVERT: B 309 THR cc_start: 0.7832 (p) cc_final: 0.7609 (p) REVERT: B 416 LYS cc_start: 0.8261 (ttmt) cc_final: 0.8009 (ttmm) REVERT: B 485 SER cc_start: 0.8949 (m) cc_final: 0.8509 (t) REVERT: B 616 SER cc_start: 0.8839 (p) cc_final: 0.8539 (t) REVERT: B 702 TRP cc_start: 0.7650 (t-100) cc_final: 0.6846 (t-100) REVERT: B 722 TRP cc_start: 0.7643 (m100) cc_final: 0.7147 (m100) REVERT: B 961 MET cc_start: 0.2699 (mtm) cc_final: 0.2012 (tmm) REVERT: B 1079 LYS cc_start: 0.8099 (mtpt) cc_final: 0.7799 (mttm) REVERT: B 1114 GLU cc_start: 0.7491 (pt0) cc_final: 0.7180 (pt0) REVERT: B 1152 MET cc_start: 0.7463 (mtm) cc_final: 0.7214 (ttm) REVERT: B 1608 MET cc_start: 0.8427 (OUTLIER) cc_final: 0.8196 (ptp) REVERT: B 1626 TRP cc_start: 0.7074 (m100) cc_final: 0.6628 (m100) REVERT: B 1648 MET cc_start: 0.7507 (ptp) cc_final: 0.7131 (ptt) REVERT: B 1759 ARG cc_start: 0.7201 (mtm-85) cc_final: 0.6885 (ttp-110) REVERT: B 1864 LEU cc_start: 0.8288 (OUTLIER) cc_final: 0.7659 (mm) REVERT: B 1962 PHE cc_start: 0.8728 (t80) cc_final: 0.8452 (t80) REVERT: B 1987 MET cc_start: 0.7293 (mtp) cc_final: 0.5967 (mmt) REVERT: B 2130 ASP cc_start: 0.7941 (t0) cc_final: 0.7110 (t0) REVERT: B 2253 ASP cc_start: 0.8086 (t0) cc_final: 0.7821 (t0) REVERT: B 2324 TRP cc_start: 0.6888 (p-90) cc_final: 0.5761 (p-90) REVERT: B 2418 HIS cc_start: 0.5657 (t-170) cc_final: 0.5311 (t-170) REVERT: B 2424 MET cc_start: 0.6135 (ttt) cc_final: 0.5920 (ptm) REVERT: B 2583 MET cc_start: 0.2973 (mmt) cc_final: 0.1782 (ttp) REVERT: B 3634 MET cc_start: 0.6624 (mmp) cc_final: 0.6120 (mmp) REVERT: B 3727 LYS cc_start: 0.7439 (mtpt) cc_final: 0.7127 (mmtt) REVERT: B 3855 ASN cc_start: 0.7285 (t0) cc_final: 0.6948 (t0) REVERT: B 3954 LYS cc_start: 0.8020 (tttt) cc_final: 0.7785 (ttpp) REVERT: B 3979 ARG cc_start: 0.8111 (mtm-85) cc_final: 0.7416 (mtp85) REVERT: B 4034 MET cc_start: 0.6945 (ptp) cc_final: 0.6578 (ttp) REVERT: B 4037 ARG cc_start: 0.7009 (mtp85) cc_final: 0.6313 (mtp85) REVERT: B 4226 MET cc_start: 0.8650 (mmt) cc_final: 0.8406 (mmm) REVERT: B 4567 LEU cc_start: 0.8336 (OUTLIER) cc_final: 0.8068 (mp) REVERT: B 4653 PHE cc_start: 0.8194 (t80) cc_final: 0.7692 (t80) REVERT: B 4790 LEU cc_start: 0.8134 (OUTLIER) cc_final: 0.7136 (mm) REVERT: B 4794 MET cc_start: 0.6574 (mmm) cc_final: 0.6291 (mmm) REVERT: B 4837 MET cc_start: 0.7893 (tpp) cc_final: 0.7343 (tpp) REVERT: B 4877 MET cc_start: 0.6859 (tpp) cc_final: 0.6388 (tpp) REVERT: B 4921 PHE cc_start: 0.7106 (t80) cc_final: 0.6486 (t80) REVERT: B 4947 GLN cc_start: 0.7639 (tp40) cc_final: 0.6691 (tt0) REVERT: B 4987 MET cc_start: 0.7174 (ttp) cc_final: 0.6806 (tmm) REVERT: B 5000 GLU cc_start: 0.8052 (mm-30) cc_final: 0.7589 (mm-30) REVERT: B 5030 TYR cc_start: 0.8405 (m-80) cc_final: 0.7749 (m-10) REVERT: E 81 MET cc_start: 0.7332 (ttm) cc_final: 0.6752 (ttt) REVERT: E 123 THR cc_start: 0.8746 (t) cc_final: 0.8359 (p) REVERT: E 261 ARG cc_start: 0.7150 (mtp85) cc_final: 0.5870 (ptm160) REVERT: E 416 LYS cc_start: 0.8237 (ttmt) cc_final: 0.7975 (ttmm) REVERT: E 485 SER cc_start: 0.8986 (m) cc_final: 0.8545 (t) REVERT: E 616 SER cc_start: 0.8856 (p) cc_final: 0.8553 (t) REVERT: E 667 MET cc_start: 0.5891 (ttm) cc_final: 0.5659 (ptm) REVERT: E 686 TRP cc_start: 0.7987 (m100) cc_final: 0.7611 (m100) REVERT: E 702 TRP cc_start: 0.7645 (t-100) cc_final: 0.6812 (t-100) REVERT: E 722 TRP cc_start: 0.7651 (m100) cc_final: 0.7256 (m100) REVERT: E 961 MET cc_start: 0.2667 (mtm) cc_final: 0.2047 (tmm) REVERT: E 1113 VAL cc_start: 0.9042 (p) cc_final: 0.8725 (m) REVERT: E 1114 GLU cc_start: 0.7492 (pt0) cc_final: 0.6957 (pt0) REVERT: E 1152 MET cc_start: 0.7588 (mtm) cc_final: 0.7356 (ttm) REVERT: E 1585 LYS cc_start: 0.8976 (mptt) cc_final: 0.8666 (mttm) REVERT: E 1599 MET cc_start: 0.6659 (ttm) cc_final: 0.6252 (ttt) REVERT: E 1648 MET cc_start: 0.7480 (ptp) cc_final: 0.7161 (ptt) REVERT: E 1652 GLU cc_start: 0.8235 (tt0) cc_final: 0.8013 (tt0) REVERT: E 1655 GLU cc_start: 0.7662 (OUTLIER) cc_final: 0.7034 (tm-30) REVERT: E 1759 ARG cc_start: 0.7162 (mtm-85) cc_final: 0.6847 (ttp-110) REVERT: E 1987 MET cc_start: 0.7275 (mtp) cc_final: 0.5971 (mmt) REVERT: E 2119 ARG cc_start: 0.7830 (ttm-80) cc_final: 0.7387 (mtp85) REVERT: E 2130 ASP cc_start: 0.7893 (t0) cc_final: 0.7325 (t0) REVERT: E 2253 ASP cc_start: 0.8119 (t0) cc_final: 0.7783 (t0) REVERT: E 2324 TRP cc_start: 0.6796 (p-90) cc_final: 0.5553 (p-90) REVERT: E 2360 ARG cc_start: 0.8153 (mmp80) cc_final: 0.7663 (mmp-170) REVERT: E 2418 HIS cc_start: 0.5551 (t-170) cc_final: 0.5185 (t-170) REVERT: E 2463 PRO cc_start: 0.7988 (Cg_endo) cc_final: 0.7783 (Cg_exo) REVERT: E 2498 ASP cc_start: 0.7314 (t70) cc_final: 0.7032 (t0) REVERT: E 2583 MET cc_start: 0.3037 (mmt) cc_final: 0.1737 (ttp) REVERT: E 3634 MET cc_start: 0.6633 (mmp) cc_final: 0.6076 (mmp) REVERT: E 3727 LYS cc_start: 0.7481 (mtpt) cc_final: 0.7178 (mmtt) REVERT: E 3773 MET cc_start: 0.8033 (tmm) cc_final: 0.7607 (tmm) REVERT: E 3777 MET cc_start: 0.8170 (mmt) cc_final: 0.7533 (mmm) REVERT: E 3788 MET cc_start: 0.7826 (tpt) cc_final: 0.7582 (tpp) REVERT: E 3855 ASN cc_start: 0.7209 (t0) cc_final: 0.6881 (t0) REVERT: E 3954 LYS cc_start: 0.8018 (tttt) cc_final: 0.7782 (ttpp) REVERT: E 4034 MET cc_start: 0.6885 (ptp) cc_final: 0.6502 (ttp) REVERT: E 4037 ARG cc_start: 0.7002 (mtp85) cc_final: 0.6325 (mtp85) REVERT: E 4226 MET cc_start: 0.7834 (mtp) cc_final: 0.7407 (ttp) REVERT: E 4627 TYR cc_start: 0.6415 (t80) cc_final: 0.6023 (m-80) REVERT: E 4653 PHE cc_start: 0.8075 (t80) cc_final: 0.7571 (t80) REVERT: E 4668 ILE cc_start: 0.7934 (OUTLIER) cc_final: 0.7696 (tp) REVERT: E 4700 ASP cc_start: 0.7012 (OUTLIER) cc_final: 0.6714 (m-30) REVERT: E 4790 LEU cc_start: 0.8153 (OUTLIER) cc_final: 0.7173 (mm) REVERT: E 4794 MET cc_start: 0.6472 (mmm) cc_final: 0.6184 (mmm) REVERT: E 4837 MET cc_start: 0.7883 (tpp) cc_final: 0.7477 (tpp) REVERT: E 4921 PHE cc_start: 0.7103 (t80) cc_final: 0.6517 (t80) REVERT: E 4947 GLN cc_start: 0.7636 (tp40) cc_final: 0.6999 (tt0) REVERT: E 5000 GLU cc_start: 0.8106 (mm-30) cc_final: 0.7398 (mp0) REVERT: E 5030 TYR cc_start: 0.8376 (m-80) cc_final: 0.7837 (m-10) REVERT: H 62 LEU cc_start: 0.5583 (mp) cc_final: 0.4792 (tt) REVERT: H 81 MET cc_start: 0.7432 (ttm) cc_final: 0.6881 (ttt) REVERT: H 123 THR cc_start: 0.8646 (t) cc_final: 0.8344 (p) REVERT: H 240 ASP cc_start: 0.7884 (m-30) cc_final: 0.7453 (t70) REVERT: H 261 ARG cc_start: 0.7152 (mtp85) cc_final: 0.5897 (ptm160) REVERT: H 416 LYS cc_start: 0.8248 (ttmt) cc_final: 0.7985 (ttmm) REVERT: H 458 GLU cc_start: 0.8085 (mt-10) cc_final: 0.7842 (mm-30) REVERT: H 485 SER cc_start: 0.8977 (m) cc_final: 0.8539 (t) REVERT: H 616 SER cc_start: 0.8877 (p) cc_final: 0.8563 (t) REVERT: H 686 TRP cc_start: 0.7934 (m100) cc_final: 0.7528 (m100) REVERT: H 702 TRP cc_start: 0.7765 (t-100) cc_final: 0.6901 (t-100) REVERT: H 722 TRP cc_start: 0.7673 (m100) cc_final: 0.7279 (m100) REVERT: H 961 MET cc_start: 0.2693 (mtm) cc_final: 0.2092 (tmm) REVERT: H 1114 GLU cc_start: 0.7521 (pt0) cc_final: 0.7002 (pt0) REVERT: H 1152 MET cc_start: 0.7309 (ttm) cc_final: 0.7052 (ttp) REVERT: H 1170 MET cc_start: 0.6261 (OUTLIER) cc_final: 0.5535 (mtm) REVERT: H 1585 LYS cc_start: 0.8959 (mttt) cc_final: 0.8687 (mtmm) REVERT: H 1600 LEU cc_start: 0.8676 (mp) cc_final: 0.8343 (mp) REVERT: H 1648 MET cc_start: 0.7705 (ptp) cc_final: 0.7384 (ptt) REVERT: H 1655 GLU cc_start: 0.7692 (mt-10) cc_final: 0.7126 (tm-30) REVERT: H 1864 LEU cc_start: 0.8227 (OUTLIER) cc_final: 0.7589 (mm) REVERT: H 1987 MET cc_start: 0.7188 (mtp) cc_final: 0.5836 (mmt) REVERT: H 2000 ARG cc_start: 0.7492 (mtm110) cc_final: 0.7286 (mtm110) REVERT: H 2119 ARG cc_start: 0.7830 (ttm-80) cc_final: 0.7447 (mtp85) REVERT: H 2130 ASP cc_start: 0.7840 (t0) cc_final: 0.7270 (t0) REVERT: H 2199 MET cc_start: 0.8114 (mmm) cc_final: 0.7117 (mmm) REVERT: H 2253 ASP cc_start: 0.8059 (t0) cc_final: 0.7789 (t0) REVERT: H 2324 TRP cc_start: 0.6765 (p-90) cc_final: 0.5561 (p-90) REVERT: H 2418 HIS cc_start: 0.5610 (t-170) cc_final: 0.5205 (t-170) REVERT: H 2583 MET cc_start: 0.3091 (mmt) cc_final: 0.1941 (ttp) REVERT: H 3634 MET cc_start: 0.6729 (mmp) cc_final: 0.6178 (mmp) REVERT: H 3727 LYS cc_start: 0.7617 (mtpt) cc_final: 0.7244 (mmtt) REVERT: H 3855 ASN cc_start: 0.7199 (t0) cc_final: 0.6956 (t0) REVERT: H 4034 MET cc_start: 0.6738 (ptp) cc_final: 0.6334 (ttp) REVERT: H 4037 ARG cc_start: 0.6956 (mtp85) cc_final: 0.6340 (mtp85) REVERT: H 4145 LEU cc_start: 0.8927 (tp) cc_final: 0.8667 (mt) REVERT: H 4567 LEU cc_start: 0.8280 (OUTLIER) cc_final: 0.7998 (mp) REVERT: H 4627 TYR cc_start: 0.6498 (t80) cc_final: 0.6105 (m-80) REVERT: H 4653 PHE cc_start: 0.8169 (t80) cc_final: 0.7674 (t80) REVERT: H 4790 LEU cc_start: 0.8119 (OUTLIER) cc_final: 0.7135 (mm) REVERT: H 4794 MET cc_start: 0.6616 (mmm) cc_final: 0.6326 (mmm) REVERT: H 4837 MET cc_start: 0.8025 (tpp) cc_final: 0.7498 (tpp) REVERT: H 4921 PHE cc_start: 0.7115 (t80) cc_final: 0.6497 (t80) REVERT: H 4947 GLN cc_start: 0.7641 (tp40) cc_final: 0.6993 (tt0) REVERT: H 5000 GLU cc_start: 0.8074 (mm-30) cc_final: 0.7592 (mm-30) REVERT: K 62 LEU cc_start: 0.5625 (mp) cc_final: 0.4764 (tt) REVERT: K 81 MET cc_start: 0.7355 (ttm) cc_final: 0.6789 (ttt) REVERT: K 202 MET cc_start: 0.7538 (OUTLIER) cc_final: 0.7156 (ptp) REVERT: K 261 ARG cc_start: 0.7205 (mtp85) cc_final: 0.6817 (ttt-90) REVERT: K 262 LEU cc_start: 0.7802 (OUTLIER) cc_final: 0.7556 (pp) REVERT: K 293 LEU cc_start: 0.7291 (OUTLIER) cc_final: 0.7081 (mt) REVERT: K 416 LYS cc_start: 0.8264 (ttmt) cc_final: 0.7998 (ttmm) REVERT: K 458 GLU cc_start: 0.8065 (mt-10) cc_final: 0.7815 (mm-30) REVERT: K 485 SER cc_start: 0.8983 (m) cc_final: 0.8551 (t) REVERT: K 616 SER cc_start: 0.8843 (p) cc_final: 0.8533 (t) REVERT: K 686 TRP cc_start: 0.7957 (m100) cc_final: 0.7554 (m100) REVERT: K 702 TRP cc_start: 0.7738 (t-100) cc_final: 0.6816 (t-100) REVERT: K 722 TRP cc_start: 0.7634 (m100) cc_final: 0.7151 (m100) REVERT: K 961 MET cc_start: 0.2671 (mtm) cc_final: 0.2038 (tmm) REVERT: K 1114 GLU cc_start: 0.7529 (pt0) cc_final: 0.7216 (pt0) REVERT: K 1152 MET cc_start: 0.7829 (mtm) cc_final: 0.7505 (ttm) REVERT: K 1230 MET cc_start: 0.7605 (mtt) cc_final: 0.7374 (mtt) REVERT: K 1599 MET cc_start: 0.6331 (ttt) cc_final: 0.6128 (ttm) REVERT: K 1648 MET cc_start: 0.7564 (ptp) cc_final: 0.7164 (ptt) REVERT: K 1652 GLU cc_start: 0.8217 (tt0) cc_final: 0.7975 (tt0) REVERT: K 1655 GLU cc_start: 0.7661 (mt-10) cc_final: 0.6994 (tm-30) REVERT: K 1862 GLN cc_start: 0.7552 (tp40) cc_final: 0.7208 (tt0) REVERT: K 1864 LEU cc_start: 0.8294 (OUTLIER) cc_final: 0.7670 (mm) REVERT: K 1962 PHE cc_start: 0.8729 (t80) cc_final: 0.8416 (t80) REVERT: K 1987 MET cc_start: 0.7202 (mtp) cc_final: 0.5839 (mmt) REVERT: K 2045 ILE cc_start: 0.7769 (tt) cc_final: 0.7495 (tt) REVERT: K 2119 ARG cc_start: 0.7824 (ttm-80) cc_final: 0.7329 (mtp85) REVERT: K 2130 ASP cc_start: 0.7899 (t0) cc_final: 0.7074 (t0) REVERT: K 2199 MET cc_start: 0.8268 (mmm) cc_final: 0.7414 (mmm) REVERT: K 2253 ASP cc_start: 0.8169 (t0) cc_final: 0.7901 (t0) REVERT: K 2324 TRP cc_start: 0.6853 (p-90) cc_final: 0.5718 (p-90) REVERT: K 2360 ARG cc_start: 0.8141 (mmp80) cc_final: 0.7602 (mmp-170) REVERT: K 2418 HIS cc_start: 0.5646 (t-170) cc_final: 0.5269 (t-170) REVERT: K 2583 MET cc_start: 0.3116 (mmt) cc_final: 0.1897 (ttp) REVERT: K 3412 LEU cc_start: 0.7412 (mt) cc_final: 0.7057 (tt) REVERT: K 3634 MET cc_start: 0.6757 (mmp) cc_final: 0.6189 (mmp) REVERT: K 3659 LEU cc_start: 0.8771 (mt) cc_final: 0.8409 (mt) REVERT: K 3727 LYS cc_start: 0.7418 (mtpt) cc_final: 0.7123 (mmtt) REVERT: K 3855 ASN cc_start: 0.7251 (t0) cc_final: 0.7003 (t0) REVERT: K 3954 LYS cc_start: 0.8019 (tttt) cc_final: 0.7790 (ttpp) REVERT: K 3979 ARG cc_start: 0.8111 (mtm-85) cc_final: 0.7495 (mtp85) REVERT: K 4037 ARG cc_start: 0.6963 (mtp85) cc_final: 0.6363 (mtp85) REVERT: K 4145 LEU cc_start: 0.8921 (tp) cc_final: 0.8676 (mt) REVERT: K 4184 ARG cc_start: 0.6713 (ttm170) cc_final: 0.6491 (ttp-110) REVERT: K 4567 LEU cc_start: 0.8288 (OUTLIER) cc_final: 0.8002 (mp) REVERT: K 4627 TYR cc_start: 0.6409 (t80) cc_final: 0.6093 (m-80) REVERT: K 4653 PHE cc_start: 0.8110 (t80) cc_final: 0.7575 (t80) REVERT: K 4794 MET cc_start: 0.6606 (mmm) cc_final: 0.6318 (mmm) REVERT: K 4837 MET cc_start: 0.7815 (tpp) cc_final: 0.7208 (tpp) REVERT: K 4921 PHE cc_start: 0.7117 (t80) cc_final: 0.6514 (t80) REVERT: K 5000 GLU cc_start: 0.8058 (mm-30) cc_final: 0.7443 (mp0) outliers start: 221 outliers final: 190 residues processed: 2072 average time/residue: 0.8752 time to fit residues: 3272.6889 Evaluate side-chains 2091 residues out of total 12836 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 208 poor density : 1883 time to evaluate : 8.523 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 2 VAL Chi-restraints excluded: chain A residue 25 HIS Chi-restraints excluded: chain A residue 39 SER Chi-restraints excluded: chain B residue 119 SER Chi-restraints excluded: chain B residue 201 ASN Chi-restraints excluded: chain B residue 255 HIS Chi-restraints excluded: chain B residue 262 LEU Chi-restraints excluded: chain B residue 339 ILE Chi-restraints excluded: chain B residue 418 LEU Chi-restraints excluded: chain B residue 635 THR Chi-restraints excluded: chain B residue 716 PHE Chi-restraints excluded: chain B residue 720 HIS Chi-restraints excluded: chain B residue 780 VAL Chi-restraints excluded: chain B residue 1021 LEU Chi-restraints excluded: chain B residue 1123 VAL Chi-restraints excluded: chain B residue 1134 LEU Chi-restraints excluded: chain B residue 1155 LEU Chi-restraints excluded: chain B residue 1169 LEU Chi-restraints excluded: chain B residue 1554 VAL Chi-restraints excluded: chain B residue 1608 MET Chi-restraints excluded: chain B residue 1687 SER Chi-restraints excluded: chain B residue 1761 HIS Chi-restraints excluded: chain B residue 1769 THR Chi-restraints excluded: chain B residue 1864 LEU Chi-restraints excluded: chain B residue 2165 SER Chi-restraints excluded: chain B residue 2289 LEU Chi-restraints excluded: chain B residue 2306 CYS Chi-restraints excluded: chain B residue 2519 LEU Chi-restraints excluded: chain B residue 2547 MET Chi-restraints excluded: chain B residue 2590 LEU Chi-restraints excluded: chain B residue 2611 LEU Chi-restraints excluded: chain B residue 3658 ILE Chi-restraints excluded: chain B residue 3707 THR Chi-restraints excluded: chain B residue 3924 SER Chi-restraints excluded: chain B residue 4007 LEU Chi-restraints excluded: chain B residue 4020 VAL Chi-restraints excluded: chain B residue 4048 SER Chi-restraints excluded: chain B residue 4049 ASN Chi-restraints excluded: chain B residue 4143 THR Chi-restraints excluded: chain B residue 4145 LEU Chi-restraints excluded: chain B residue 4550 LEU Chi-restraints excluded: chain B residue 4567 LEU Chi-restraints excluded: chain B residue 4575 LEU Chi-restraints excluded: chain B residue 4780 VAL Chi-restraints excluded: chain B residue 4790 LEU Chi-restraints excluded: chain B residue 4814 ILE Chi-restraints excluded: chain B residue 4821 LEU Chi-restraints excluded: chain B residue 4848 LEU Chi-restraints excluded: chain B residue 4850 THR Chi-restraints excluded: chain B residue 4926 LEU Chi-restraints excluded: chain B residue 4936 ASP Chi-restraints excluded: chain D residue 2 VAL Chi-restraints excluded: chain D residue 25 HIS Chi-restraints excluded: chain D residue 39 SER Chi-restraints excluded: chain E residue 119 SER Chi-restraints excluded: chain E residue 201 ASN Chi-restraints excluded: chain E residue 339 ILE Chi-restraints excluded: chain E residue 418 LEU Chi-restraints excluded: chain E residue 635 THR Chi-restraints excluded: chain E residue 705 ASN Chi-restraints excluded: chain E residue 716 PHE Chi-restraints excluded: chain E residue 720 HIS Chi-restraints excluded: chain E residue 760 ASN Chi-restraints excluded: chain E residue 780 VAL Chi-restraints excluded: chain E residue 1123 VAL Chi-restraints excluded: chain E residue 1127 HIS Chi-restraints excluded: chain E residue 1134 LEU Chi-restraints excluded: chain E residue 1169 LEU Chi-restraints excluded: chain E residue 1431 THR Chi-restraints excluded: chain E residue 1554 VAL Chi-restraints excluded: chain E residue 1604 SER Chi-restraints excluded: chain E residue 1655 GLU Chi-restraints excluded: chain E residue 1687 SER Chi-restraints excluded: chain E residue 1761 HIS Chi-restraints excluded: chain E residue 1769 THR Chi-restraints excluded: chain E residue 1813 LEU Chi-restraints excluded: chain E residue 2112 VAL Chi-restraints excluded: chain E residue 2165 SER Chi-restraints excluded: chain E residue 2289 LEU Chi-restraints excluded: chain E residue 2306 CYS Chi-restraints excluded: chain E residue 2519 LEU Chi-restraints excluded: chain E residue 2547 MET Chi-restraints excluded: chain E residue 2590 LEU Chi-restraints excluded: chain E residue 2609 MET Chi-restraints excluded: chain E residue 2611 LEU Chi-restraints excluded: chain E residue 3658 ILE Chi-restraints excluded: chain E residue 3748 PHE Chi-restraints excluded: chain E residue 3924 SER Chi-restraints excluded: chain E residue 4007 LEU Chi-restraints excluded: chain E residue 4020 VAL Chi-restraints excluded: chain E residue 4048 SER Chi-restraints excluded: chain E residue 4049 ASN Chi-restraints excluded: chain E residue 4143 THR Chi-restraints excluded: chain E residue 4550 LEU Chi-restraints excluded: chain E residue 4575 LEU Chi-restraints excluded: chain E residue 4668 ILE Chi-restraints excluded: chain E residue 4700 ASP Chi-restraints excluded: chain E residue 4780 VAL Chi-restraints excluded: chain E residue 4790 LEU Chi-restraints excluded: chain E residue 4814 ILE Chi-restraints excluded: chain E residue 4820 THR Chi-restraints excluded: chain E residue 4821 LEU Chi-restraints excluded: chain E residue 4848 LEU Chi-restraints excluded: chain E residue 4850 THR Chi-restraints excluded: chain E residue 4926 LEU Chi-restraints excluded: chain E residue 4936 ASP Chi-restraints excluded: chain G residue 2 VAL Chi-restraints excluded: chain G residue 25 HIS Chi-restraints excluded: chain G residue 39 SER Chi-restraints excluded: chain G residue 44 LYS Chi-restraints excluded: chain H residue 49 LEU Chi-restraints excluded: chain H residue 119 SER Chi-restraints excluded: chain H residue 201 ASN Chi-restraints excluded: chain H residue 339 ILE Chi-restraints excluded: chain H residue 418 LEU Chi-restraints excluded: chain H residue 449 ILE Chi-restraints excluded: chain H residue 705 ASN Chi-restraints excluded: chain H residue 716 PHE Chi-restraints excluded: chain H residue 720 HIS Chi-restraints excluded: chain H residue 780 VAL Chi-restraints excluded: chain H residue 1123 VAL Chi-restraints excluded: chain H residue 1169 LEU Chi-restraints excluded: chain H residue 1170 MET Chi-restraints excluded: chain H residue 1431 THR Chi-restraints excluded: chain H residue 1554 VAL Chi-restraints excluded: chain H residue 1555 LEU Chi-restraints excluded: chain H residue 1761 HIS Chi-restraints excluded: chain H residue 1769 THR Chi-restraints excluded: chain H residue 1813 LEU Chi-restraints excluded: chain H residue 1864 LEU Chi-restraints excluded: chain H residue 2289 LEU Chi-restraints excluded: chain H residue 2519 LEU Chi-restraints excluded: chain H residue 2547 MET Chi-restraints excluded: chain H residue 2590 LEU Chi-restraints excluded: chain H residue 3658 ILE Chi-restraints excluded: chain H residue 3716 TYR Chi-restraints excluded: chain H residue 3857 ASP Chi-restraints excluded: chain H residue 3924 SER Chi-restraints excluded: chain H residue 4007 LEU Chi-restraints excluded: chain H residue 4020 VAL Chi-restraints excluded: chain H residue 4048 SER Chi-restraints excluded: chain H residue 4049 ASN Chi-restraints excluded: chain H residue 4143 THR Chi-restraints excluded: chain H residue 4226 MET Chi-restraints excluded: chain H residue 4550 LEU Chi-restraints excluded: chain H residue 4567 LEU Chi-restraints excluded: chain H residue 4575 LEU Chi-restraints excluded: chain H residue 4780 VAL Chi-restraints excluded: chain H residue 4790 LEU Chi-restraints excluded: chain H residue 4814 ILE Chi-restraints excluded: chain H residue 4821 LEU Chi-restraints excluded: chain H residue 4848 LEU Chi-restraints excluded: chain H residue 4850 THR Chi-restraints excluded: chain H residue 4924 VAL Chi-restraints excluded: chain H residue 4936 ASP Chi-restraints excluded: chain J residue 2 VAL Chi-restraints excluded: chain J residue 39 SER Chi-restraints excluded: chain K residue 119 SER Chi-restraints excluded: chain K residue 201 ASN Chi-restraints excluded: chain K residue 202 MET Chi-restraints excluded: chain K residue 254 THR Chi-restraints excluded: chain K residue 255 HIS Chi-restraints excluded: chain K residue 262 LEU Chi-restraints excluded: chain K residue 293 LEU Chi-restraints excluded: chain K residue 339 ILE Chi-restraints excluded: chain K residue 418 LEU Chi-restraints excluded: chain K residue 449 ILE Chi-restraints excluded: chain K residue 705 ASN Chi-restraints excluded: chain K residue 716 PHE Chi-restraints excluded: chain K residue 720 HIS Chi-restraints excluded: chain K residue 780 VAL Chi-restraints excluded: chain K residue 1113 VAL Chi-restraints excluded: chain K residue 1123 VAL Chi-restraints excluded: chain K residue 1155 LEU Chi-restraints excluded: chain K residue 1169 LEU Chi-restraints excluded: chain K residue 1554 VAL Chi-restraints excluded: chain K residue 1604 SER Chi-restraints excluded: chain K residue 1639 LEU Chi-restraints excluded: chain K residue 1761 HIS Chi-restraints excluded: chain K residue 1769 THR Chi-restraints excluded: chain K residue 1864 LEU Chi-restraints excluded: chain K residue 2112 VAL Chi-restraints excluded: chain K residue 2132 LEU Chi-restraints excluded: chain K residue 2186 ILE Chi-restraints excluded: chain K residue 2289 LEU Chi-restraints excluded: chain K residue 2306 CYS Chi-restraints excluded: chain K residue 2519 LEU Chi-restraints excluded: chain K residue 2547 MET Chi-restraints excluded: chain K residue 2590 LEU Chi-restraints excluded: chain K residue 3658 ILE Chi-restraints excluded: chain K residue 3834 CYS Chi-restraints excluded: chain K residue 3924 SER Chi-restraints excluded: chain K residue 4007 LEU Chi-restraints excluded: chain K residue 4020 VAL Chi-restraints excluded: chain K residue 4049 ASN Chi-restraints excluded: chain K residue 4143 THR Chi-restraints excluded: chain K residue 4550 LEU Chi-restraints excluded: chain K residue 4567 LEU Chi-restraints excluded: chain K residue 4575 LEU Chi-restraints excluded: chain K residue 4780 VAL Chi-restraints excluded: chain K residue 4814 ILE Chi-restraints excluded: chain K residue 4820 THR Chi-restraints excluded: chain K residue 4821 LEU Chi-restraints excluded: chain K residue 4848 LEU Chi-restraints excluded: chain K residue 4850 THR Chi-restraints excluded: chain K residue 4912 VAL Chi-restraints excluded: chain K residue 4926 LEU Chi-restraints excluded: chain K residue 4936 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1608 random chunks: chunk 1013 optimal weight: 1.9990 chunk 1358 optimal weight: 0.4980 chunk 390 optimal weight: 4.9990 chunk 1176 optimal weight: 2.9990 chunk 188 optimal weight: 0.6980 chunk 354 optimal weight: 1.9990 chunk 1277 optimal weight: 4.9990 chunk 534 optimal weight: 0.5980 chunk 1311 optimal weight: 8.9990 chunk 161 optimal weight: 2.9990 chunk 235 optimal weight: 10.0000 overall best weight: 1.1584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 25 HIS ** B 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 255 HIS B1127 HIS ** B1610 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2418 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3696 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4804 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 705 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 760 ASN E1127 HIS ** E2128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2418 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3696 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4148 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4804 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 705 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 760 ASN H1127 HIS ** H2128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2418 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H3776 GLN ** H3922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H4148 HIS ** H4804 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 255 HIS K1127 HIS ** K2128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2418 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K3696 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K4804 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4078 r_free = 0.4078 target = 0.197768 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3666 r_free = 0.3666 target = 0.157360 restraints weight = 236448.642| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3670 r_free = 0.3670 target = 0.158172 restraints weight = 108621.217| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3679 r_free = 0.3679 target = 0.159289 restraints weight = 88665.133| |-----------------------------------------------------------------------------| r_work (final): 0.3631 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3735 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3735 r_free = 0.3735 target_work(ls_wunit_k1) = 0.164 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3735 r_free = 0.3735 target_work(ls_wunit_k1) = 0.164 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3735 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7089 moved from start: 0.4252 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.091 116476 Z= 0.211 Angle : 0.542 13.933 158816 Z= 0.269 Chirality : 0.039 0.173 18904 Planarity : 0.004 0.169 20480 Dihedral : 3.535 21.004 16996 Min Nonbonded Distance : 2.125 Molprobity Statistics. All-atom Clashscore : 8.65 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.94 % Favored : 97.06 % Rotamer: Outliers : 2.45 % Allowed : 18.57 % Favored : 78.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.59 (0.07), residues: 14468 helix: 1.59 (0.07), residues: 6804 sheet: -0.57 (0.13), residues: 1532 loop : -0.68 (0.08), residues: 6132 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.001 TRP E1005 HIS 0.018 0.001 HIS B 255 PHE 0.043 0.002 PHE B2035 TYR 0.016 0.001 TYR E1089 ARG 0.010 0.000 ARG H1759 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 44080.32 seconds wall clock time: 757 minutes 40.49 seconds (45460.49 seconds total)