Starting phenix.real_space_refine on Wed Mar 20 04:19:17 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7txj_26159/03_2024/7txj_26159.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7txj_26159/03_2024/7txj_26159.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7txj_26159/03_2024/7txj_26159.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7txj_26159/03_2024/7txj_26159.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7txj_26159/03_2024/7txj_26159.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7txj_26159/03_2024/7txj_26159.pdb" } resolution = 3.9 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.026 sd= 0.113 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 P 720 5.49 5 S 210 5.16 5 C 60480 2.51 5 N 16260 2.21 5 O 20100 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "E GLU 42": "OE1" <-> "OE2" Residue "E GLU 49": "OE1" <-> "OE2" Residue "E GLU 191": "OE1" <-> "OE2" Residue "E GLU 198": "OE1" <-> "OE2" Residue "I GLU 42": "OE1" <-> "OE2" Residue "I GLU 49": "OE1" <-> "OE2" Residue "I GLU 191": "OE1" <-> "OE2" Residue "I GLU 198": "OE1" <-> "OE2" Residue "M GLU 42": "OE1" <-> "OE2" Residue "M GLU 49": "OE1" <-> "OE2" Residue "M GLU 191": "OE1" <-> "OE2" Residue "M GLU 198": "OE1" <-> "OE2" Residue "Q GLU 42": "OE1" <-> "OE2" Residue "Q GLU 49": "OE1" <-> "OE2" Residue "Q GLU 191": "OE1" <-> "OE2" Residue "Q GLU 198": "OE1" <-> "OE2" Residue "U GLU 42": "OE1" <-> "OE2" Residue "U GLU 49": "OE1" <-> "OE2" Residue "U GLU 191": "OE1" <-> "OE2" Residue "U GLU 198": "OE1" <-> "OE2" Residue "Y GLU 42": "OE1" <-> "OE2" Residue "Y GLU 49": "OE1" <-> "OE2" Residue "Y GLU 191": "OE1" <-> "OE2" Residue "Y GLU 198": "OE1" <-> "OE2" Residue "4 GLU 42": "OE1" <-> "OE2" Residue "4 GLU 49": "OE1" <-> "OE2" Residue "4 GLU 191": "OE1" <-> "OE2" Residue "4 GLU 198": "OE1" <-> "OE2" Residue "8 GLU 42": "OE1" <-> "OE2" Residue "8 GLU 49": "OE1" <-> "OE2" Residue "8 GLU 191": "OE1" <-> "OE2" Residue "8 GLU 198": "OE1" <-> "OE2" Residue "d GLU 42": "OE1" <-> "OE2" Residue "d GLU 49": "OE1" <-> "OE2" Residue "d GLU 191": "OE1" <-> "OE2" Residue "d GLU 198": "OE1" <-> "OE2" Residue "h GLU 42": "OE1" <-> "OE2" Residue "h GLU 49": "OE1" <-> "OE2" Residue "h GLU 191": "OE1" <-> "OE2" Residue "h GLU 198": "OE1" <-> "OE2" Residue "l GLU 42": "OE1" <-> "OE2" Residue "l GLU 49": "OE1" <-> "OE2" Residue "l GLU 191": "OE1" <-> "OE2" Residue "l GLU 198": "OE1" <-> "OE2" Residue "p GLU 42": "OE1" <-> "OE2" Residue "p GLU 49": "OE1" <-> "OE2" Residue "p GLU 191": "OE1" <-> "OE2" Residue "p GLU 198": "OE1" <-> "OE2" Residue "t GLU 42": "OE1" <-> "OE2" Residue "t GLU 49": "OE1" <-> "OE2" Residue "t GLU 191": "OE1" <-> "OE2" Residue "t GLU 198": "OE1" <-> "OE2" Residue "x GLU 42": "OE1" <-> "OE2" Residue "x GLU 49": "OE1" <-> "OE2" Residue "x GLU 191": "OE1" <-> "OE2" Residue "x GLU 198": "OE1" <-> "OE2" Residue "AB GLU 42": "OE1" <-> "OE2" Residue "AB GLU 49": "OE1" <-> "OE2" Residue "AB GLU 191": "OE1" <-> "OE2" Residue "AB GLU 198": "OE1" <-> "OE2" Residue "a GLU 42": "OE1" <-> "OE2" Residue "a GLU 49": "OE1" <-> "OE2" Residue "a GLU 191": "OE1" <-> "OE2" Residue "a GLU 198": "OE1" <-> "OE2" Residue "AF GLU 42": "OE1" <-> "OE2" Residue "AF GLU 49": "OE1" <-> "OE2" Residue "AF GLU 191": "OE1" <-> "OE2" Residue "AF GLU 198": "OE1" <-> "OE2" Residue "AJ GLU 42": "OE1" <-> "OE2" Residue "AJ GLU 49": "OE1" <-> "OE2" Residue "AJ GLU 191": "OE1" <-> "OE2" Residue "AJ GLU 198": "OE1" <-> "OE2" Residue "AN GLU 42": "OE1" <-> "OE2" Residue "AN GLU 49": "OE1" <-> "OE2" Residue "AN GLU 191": "OE1" <-> "OE2" Residue "AN GLU 198": "OE1" <-> "OE2" Residue "AR GLU 42": "OE1" <-> "OE2" Residue "AR GLU 49": "OE1" <-> "OE2" Residue "AR GLU 191": "OE1" <-> "OE2" Residue "AR GLU 198": "OE1" <-> "OE2" Residue "AV GLU 42": "OE1" <-> "OE2" Residue "AV GLU 49": "OE1" <-> "OE2" Residue "AV GLU 191": "OE1" <-> "OE2" Residue "AV GLU 198": "OE1" <-> "OE2" Residue "AZ GLU 42": "OE1" <-> "OE2" Residue "AZ GLU 49": "OE1" <-> "OE2" Residue "AZ GLU 191": "OE1" <-> "OE2" Residue "AZ GLU 198": "OE1" <-> "OE2" Residue "A3 GLU 42": "OE1" <-> "OE2" Residue "A3 GLU 49": "OE1" <-> "OE2" Residue "A3 GLU 191": "OE1" <-> "OE2" Residue "A3 GLU 198": "OE1" <-> "OE2" Residue "A7 GLU 42": "OE1" <-> "OE2" Residue "A7 GLU 49": "OE1" <-> "OE2" Residue "A7 GLU 191": "OE1" <-> "OE2" Residue "A7 GLU 198": "OE1" <-> "OE2" Residue "BB GLU 42": "OE1" <-> "OE2" Residue "BB GLU 49": "OE1" <-> "OE2" Residue "BB GLU 191": "OE1" <-> "OE2" Residue "BB GLU 198": "OE1" <-> "OE2" Residue "BF GLU 42": "OE1" <-> "OE2" Residue "BF GLU 49": "OE1" <-> "OE2" Residue "BF GLU 191": "OE1" <-> "OE2" Residue "BF GLU 198": "OE1" <-> "OE2" Residue "BJ GLU 42": "OE1" <-> "OE2" Residue "BJ GLU 49": "OE1" <-> "OE2" Residue "BJ GLU 191": "OE1" <-> "OE2" Residue "BJ GLU 198": "OE1" <-> "OE2" Residue "BN GLU 42": "OE1" <-> "OE2" Residue "BN GLU 49": "OE1" <-> "OE2" Residue "BN GLU 191": "OE1" <-> "OE2" Residue "BN GLU 198": "OE1" <-> "OE2" Residue "BR GLU 42": "OE1" <-> "OE2" Residue "BR GLU 49": "OE1" <-> "OE2" Residue "BR GLU 191": "OE1" <-> "OE2" Residue "BR GLU 198": "OE1" <-> "OE2" Residue "BV GLU 42": "OE1" <-> "OE2" Residue "BV GLU 49": "OE1" <-> "OE2" Residue "BV GLU 191": "OE1" <-> "OE2" Residue "BV GLU 198": "OE1" <-> "OE2" Time to flip residues: 0.19s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 97770 Number of models: 1 Model: "" Number of chains: 120 Chain: "B" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "C" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "D" Number of atoms: 1223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1223 Classifications: {'peptide': 153} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 148} Chain breaks: 1 Chain: "E" Number of atoms: 1544 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1544 Classifications: {'peptide': 199} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 6, 'TRANS': 192} Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "F" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "G" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "H" Number of atoms: 1223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1223 Classifications: {'peptide': 153} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 148} Chain breaks: 1 Chain: "I" Number of atoms: 1544 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1544 Classifications: {'peptide': 199} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 6, 'TRANS': 192} Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "J" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "K" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "L" Number of atoms: 1223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1223 Classifications: {'peptide': 153} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 148} Chain breaks: 1 Chain: "M" Number of atoms: 1544 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1544 Classifications: {'peptide': 199} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 6, 'TRANS': 192} Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "N" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "O" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "P" Number of atoms: 1223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1223 Classifications: {'peptide': 153} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 148} Chain breaks: 1 Chain: "Q" Number of atoms: 1544 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1544 Classifications: {'peptide': 199} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 6, 'TRANS': 192} Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "R" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "S" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "T" Number of atoms: 1223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1223 Classifications: {'peptide': 153} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 148} Chain breaks: 1 Chain: "U" Number of atoms: 1544 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1544 Classifications: {'peptide': 199} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 6, 'TRANS': 192} Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "V" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "W" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "X" Number of atoms: 1223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1223 Classifications: {'peptide': 153} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 148} Chain breaks: 1 Chain: "Y" Number of atoms: 1544 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1544 Classifications: {'peptide': 199} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 6, 'TRANS': 192} Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "Z" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "0" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "3" Number of atoms: 1223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1223 Classifications: {'peptide': 153} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 148} Chain breaks: 1 Chain: "4" Number of atoms: 1544 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1544 Classifications: {'peptide': 199} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 6, 'TRANS': 192} Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "5" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "6" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "7" Number of atoms: 1223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1223 Classifications: {'peptide': 153} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 148} Chain breaks: 1 Chain: "8" Number of atoms: 1544 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1544 Classifications: {'peptide': 199} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 6, 'TRANS': 192} Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "9" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "b" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "c" Number of atoms: 1223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1223 Classifications: {'peptide': 153} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 148} Chain breaks: 1 Chain: "d" Number of atoms: 1544 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1544 Classifications: {'peptide': 199} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 6, 'TRANS': 192} Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "e" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "f" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "g" Number of atoms: 1223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1223 Classifications: {'peptide': 153} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 148} Chain breaks: 1 Chain: "h" Number of atoms: 1544 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1544 Classifications: {'peptide': 199} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 6, 'TRANS': 192} Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "i" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "j" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "k" Number of atoms: 1223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1223 Classifications: {'peptide': 153} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 148} Chain breaks: 1 Chain: "l" Number of atoms: 1544 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1544 Classifications: {'peptide': 199} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 6, 'TRANS': 192} Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "m" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "n" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "o" Number of atoms: 1223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1223 Classifications: {'peptide': 153} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 148} Chain breaks: 1 Chain: "p" Number of atoms: 1544 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1544 Classifications: {'peptide': 199} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 6, 'TRANS': 192} Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "q" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "r" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "s" Number of atoms: 1223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1223 Classifications: {'peptide': 153} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 148} Chain breaks: 1 Chain: "t" Number of atoms: 1544 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1544 Classifications: {'peptide': 199} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 6, 'TRANS': 192} Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "u" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "v" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "w" Number of atoms: 1223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1223 Classifications: {'peptide': 153} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 148} Chain breaks: 1 Chain: "x" Number of atoms: 1544 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1544 Classifications: {'peptide': 199} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 6, 'TRANS': 192} Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "y" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "z" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "AA" Number of atoms: 1223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1223 Classifications: {'peptide': 153} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 148} Chain breaks: 1 Chain: "AB" Number of atoms: 1544 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1544 Classifications: {'peptide': 199} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 6, 'TRANS': 192} Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "1" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "2" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "A" Number of atoms: 1223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1223 Classifications: {'peptide': 153} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 148} Chain breaks: 1 Chain: "a" Number of atoms: 1544 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1544 Classifications: {'peptide': 199} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 6, 'TRANS': 192} Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "AC" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "AD" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "AE" Number of atoms: 1223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1223 Classifications: {'peptide': 153} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 148} Chain breaks: 1 Chain: "AF" Number of atoms: 1544 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1544 Classifications: {'peptide': 199} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 6, 'TRANS': 192} Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "AG" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "AH" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "AI" Number of atoms: 1223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1223 Classifications: {'peptide': 153} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 148} Chain breaks: 1 Chain: "AJ" Number of atoms: 1544 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1544 Classifications: {'peptide': 199} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 6, 'TRANS': 192} Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "AK" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "AL" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "AM" Number of atoms: 1223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1223 Classifications: {'peptide': 153} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 148} Chain breaks: 1 Chain: "AN" Number of atoms: 1544 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1544 Classifications: {'peptide': 199} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 6, 'TRANS': 192} Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "AO" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "AP" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "AQ" Number of atoms: 1223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1223 Classifications: {'peptide': 153} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 148} Chain breaks: 1 Chain: "AR" Number of atoms: 1544 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1544 Classifications: {'peptide': 199} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 6, 'TRANS': 192} Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "AS" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "AT" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "AU" Number of atoms: 1223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1223 Classifications: {'peptide': 153} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 148} Chain breaks: 1 Chain: "AV" Number of atoms: 1544 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1544 Classifications: {'peptide': 199} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 6, 'TRANS': 192} Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "AW" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "AX" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "AY" Number of atoms: 1223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1223 Classifications: {'peptide': 153} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 148} Chain breaks: 1 Chain: "AZ" Number of atoms: 1544 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1544 Classifications: {'peptide': 199} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 6, 'TRANS': 192} Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "A0" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "A1" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "A2" Number of atoms: 1223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1223 Classifications: {'peptide': 153} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 148} Chain breaks: 1 Chain: "A3" Number of atoms: 1544 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1544 Classifications: {'peptide': 199} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 6, 'TRANS': 192} Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "A4" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "A5" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "A6" Number of atoms: 1223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1223 Classifications: {'peptide': 153} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 148} Chain breaks: 1 Chain: "A7" Number of atoms: 1544 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1544 Classifications: {'peptide': 199} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 6, 'TRANS': 192} Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "A8" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "A9" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "BA" Number of atoms: 1223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1223 Classifications: {'peptide': 153} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 148} Chain breaks: 1 Chain: "BB" Number of atoms: 1544 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1544 Classifications: {'peptide': 199} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 6, 'TRANS': 192} Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "BC" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "BD" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "BE" Number of atoms: 1223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1223 Classifications: {'peptide': 153} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 148} Chain breaks: 1 Chain: "BF" Number of atoms: 1544 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1544 Classifications: {'peptide': 199} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 6, 'TRANS': 192} Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "BG" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "BH" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "BI" Number of atoms: 1223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1223 Classifications: {'peptide': 153} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 148} Chain breaks: 1 Chain: "BJ" Number of atoms: 1544 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1544 Classifications: {'peptide': 199} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 6, 'TRANS': 192} Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "BK" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "BL" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "BM" Number of atoms: 1223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1223 Classifications: {'peptide': 153} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 148} Chain breaks: 1 Chain: "BN" Number of atoms: 1544 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1544 Classifications: {'peptide': 199} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 6, 'TRANS': 192} Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "BO" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "BP" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "BQ" Number of atoms: 1223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1223 Classifications: {'peptide': 153} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 148} Chain breaks: 1 Chain: "BR" Number of atoms: 1544 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1544 Classifications: {'peptide': 199} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 6, 'TRANS': 192} Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "BS" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "BT" Number of atoms: 246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 246 Classifications: {'DNA': 12} Link IDs: {'rna3p': 11} Chain: "BU" Number of atoms: 1223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1223 Classifications: {'peptide': 153} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 148} Chain breaks: 1 Chain: "BV" Number of atoms: 1544 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1544 Classifications: {'peptide': 199} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 6, 'TRANS': 192} Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 22 Time building chain proxies: 36.84, per 1000 atoms: 0.38 Number of scatterers: 97770 At special positions: 0 Unit cell: (165.2, 166.6, 250.6, 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) S 210 16.00 P 720 15.00 O 20100 8.00 N 16260 7.00 C 60480 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: 34.82 Conformation dependent library (CDL) restraints added in 12.2 seconds 20760 Ramachandran restraints generated. 10380 Oldfield, 0 Emsley, 10380 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 19800 Finding SS restraints... Secondary structure from input PDB file: 480 helices and 30 sheets defined 70.5% alpha, 2.3% beta 0 base pairs and 90 stacking pairs defined. Time for finding SS restraints: 21.80 Creating SS restraints... Processing helix chain 'A' and resid 10 through 19 removed outlier: 3.951A pdb=" N LEU A 14 " --> pdb=" O GLN A 10 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LYS A 19 " --> pdb=" O ARG A 15 " (cutoff:3.500A) Processing helix chain 'A' and resid 19 through 29 removed outlier: 4.562A pdb=" N MET A 23 " --> pdb=" O LYS A 19 " (cutoff:3.500A) Processing helix chain 'A' and resid 33 through 38 removed outlier: 3.933A pdb=" N GLY A 38 " --> pdb=" O LYS A 34 " (cutoff:3.500A) Processing helix chain 'A' and resid 39 through 60 removed outlier: 3.843A pdb=" N ALA A 43 " --> pdb=" O ASN A 39 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N GLN A 52 " --> pdb=" O LYS A 48 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N GLU A 53 " --> pdb=" O LEU A 49 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N THR A 54 " --> pdb=" O SER A 50 " (cutoff:3.500A) Processing helix chain 'A' and resid 61 through 78 removed outlier: 3.533A pdb=" N LYS A 72 " --> pdb=" O LYS A 68 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N GLN A 73 " --> pdb=" O GLN A 69 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N VAL A 74 " --> pdb=" O VAL A 70 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N TYR A 78 " --> pdb=" O VAL A 74 " (cutoff:3.500A) Processing helix chain 'A' and resid 81 through 97 removed outlier: 3.786A pdb=" N GLN A 85 " --> pdb=" O PRO A 81 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N GLY A 86 " --> pdb=" O PRO A 82 " (cutoff:3.500A) removed outlier: 4.773A pdb=" N LEU A 87 " --> pdb=" O THR A 83 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N TYR A 91 " --> pdb=" O LEU A 87 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N ALA A 92 " --> pdb=" O LEU A 88 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N GLU A 93 " --> pdb=" O MET A 89 " (cutoff:3.500A) Processing helix chain 'A' and resid 107 through 117 removed outlier: 3.655A pdb=" N MET A 111 " --> pdb=" O SER A 107 " (cutoff:3.500A) Processing helix chain 'A' and resid 150 through 165 Processing helix chain 'a' and resid 15 through 33 removed outlier: 4.819A pdb=" N ASN a 30 " --> pdb=" O GLY a 26 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N TYR a 31 " --> pdb=" O ILE a 27 " (cutoff:3.500A) Processing helix chain 'a' and resid 33 through 72 removed outlier: 3.631A pdb=" N VAL a 41 " --> pdb=" O ALA a 37 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N GLU a 42 " --> pdb=" O LYS a 38 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N GLN a 43 " --> pdb=" O GLU a 39 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N ASN a 47 " --> pdb=" O GLN a 43 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N TYR a 48 " --> pdb=" O ALA a 44 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VAL a 53 " --> pdb=" O GLU a 49 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N ASN a 54 " --> pdb=" O LYS a 50 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ILE a 55 " --> pdb=" O VAL a 51 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N THR a 57 " --> pdb=" O VAL a 53 " (cutoff:3.500A) removed outlier: 5.298A pdb=" N LYS a 58 " --> pdb=" O ASN a 54 " (cutoff:3.500A) removed outlier: 4.893A pdb=" N THR a 65 " --> pdb=" O ASN a 61 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N THR a 66 " --> pdb=" O GLN a 62 " (cutoff:3.500A) Processing helix chain 'a' and resid 76 through 89 removed outlier: 4.021A pdb=" N GLN a 81 " --> pdb=" O PHE a 77 " (cutoff:3.500A) removed outlier: 4.946A pdb=" N ILE a 82 " --> pdb=" O PRO a 78 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N ILE a 83 " --> pdb=" O LEU a 79 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N ASN a 84 " --> pdb=" O TRP a 80 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ILE a 87 " --> pdb=" O ILE a 83 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N TYR a 88 " --> pdb=" O ASN a 84 " (cutoff:3.500A) Processing helix chain 'a' and resid 97 through 107 removed outlier: 4.204A pdb=" N ALA a 107 " --> pdb=" O ALA a 103 " (cutoff:3.500A) Processing helix chain 'a' and resid 111 through 130 removed outlier: 3.958A pdb=" N VAL a 115 " --> pdb=" O GLN a 111 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLY a 123 " --> pdb=" O LEU a 119 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ASN a 124 " --> pdb=" O ALA a 120 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA a 125 " --> pdb=" O GLU a 121 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLY a 128 " --> pdb=" O ASN a 124 " (cutoff:3.500A) Processing helix chain 'a' and resid 130 through 138 removed outlier: 3.893A pdb=" N ALA a 134 " --> pdb=" O VAL a 130 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N GLN a 135 " --> pdb=" O PRO a 131 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N GLU a 136 " --> pdb=" O ALA a 132 " (cutoff:3.500A) Processing helix chain 'a' and resid 146 through 158 removed outlier: 4.636A pdb=" N ASP a 152 " --> pdb=" O ILE a 148 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N ASP a 153 " --> pdb=" O SER a 149 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N ILE a 154 " --> pdb=" O VAL a 150 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N VAL a 155 " --> pdb=" O VAL a 151 " (cutoff:3.500A) Processing helix chain 'a' and resid 190 through 200 removed outlier: 3.614A pdb=" N TYR a 194 " --> pdb=" O MET a 190 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ALA a 196 " --> pdb=" O SER a 192 " (cutoff:3.500A) Processing helix chain 'D' and resid 10 through 19 removed outlier: 3.951A pdb=" N LEU D 14 " --> pdb=" O GLN D 10 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LYS D 19 " --> pdb=" O ARG D 15 " (cutoff:3.500A) Processing helix chain 'D' and resid 19 through 29 removed outlier: 4.563A pdb=" N MET D 23 " --> pdb=" O LYS D 19 " (cutoff:3.500A) Processing helix chain 'D' and resid 33 through 38 removed outlier: 3.933A pdb=" N GLY D 38 " --> pdb=" O LYS D 34 " (cutoff:3.500A) Processing helix chain 'D' and resid 39 through 60 removed outlier: 3.843A pdb=" N ALA D 43 " --> pdb=" O ASN D 39 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N GLN D 52 " --> pdb=" O LYS D 48 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N GLU D 53 " --> pdb=" O LEU D 49 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N THR D 54 " --> pdb=" O SER D 50 " (cutoff:3.500A) Processing helix chain 'D' and resid 61 through 78 removed outlier: 3.533A pdb=" N LYS D 72 " --> pdb=" O LYS D 68 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N GLN D 73 " --> pdb=" O GLN D 69 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N VAL D 74 " --> pdb=" O VAL D 70 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N TYR D 78 " --> pdb=" O VAL D 74 " (cutoff:3.500A) Processing helix chain 'D' and resid 81 through 97 removed outlier: 3.786A pdb=" N GLN D 85 " --> pdb=" O PRO D 81 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N GLY D 86 " --> pdb=" O PRO D 82 " (cutoff:3.500A) removed outlier: 4.772A pdb=" N LEU D 87 " --> pdb=" O THR D 83 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N TYR D 91 " --> pdb=" O LEU D 87 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N ALA D 92 " --> pdb=" O LEU D 88 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N GLU D 93 " --> pdb=" O MET D 89 " (cutoff:3.500A) Processing helix chain 'D' and resid 107 through 117 removed outlier: 3.655A pdb=" N MET D 111 " --> pdb=" O SER D 107 " (cutoff:3.500A) Processing helix chain 'D' and resid 150 through 165 Processing helix chain 'E' and resid 15 through 33 removed outlier: 4.820A pdb=" N ASN E 30 " --> pdb=" O GLY E 26 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N TYR E 31 " --> pdb=" O ILE E 27 " (cutoff:3.500A) Processing helix chain 'E' and resid 33 through 72 removed outlier: 3.632A pdb=" N VAL E 41 " --> pdb=" O ALA E 37 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N GLU E 42 " --> pdb=" O LYS E 38 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N GLN E 43 " --> pdb=" O GLU E 39 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N ASN E 47 " --> pdb=" O GLN E 43 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N TYR E 48 " --> pdb=" O ALA E 44 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VAL E 53 " --> pdb=" O GLU E 49 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N ASN E 54 " --> pdb=" O LYS E 50 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ILE E 55 " --> pdb=" O VAL E 51 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N THR E 57 " --> pdb=" O VAL E 53 " (cutoff:3.500A) removed outlier: 5.298A pdb=" N LYS E 58 " --> pdb=" O ASN E 54 " (cutoff:3.500A) removed outlier: 4.893A pdb=" N THR E 65 " --> pdb=" O ASN E 61 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N THR E 66 " --> pdb=" O GLN E 62 " (cutoff:3.500A) Processing helix chain 'E' and resid 76 through 89 removed outlier: 4.021A pdb=" N GLN E 81 " --> pdb=" O PHE E 77 " (cutoff:3.500A) removed outlier: 4.946A pdb=" N ILE E 82 " --> pdb=" O PRO E 78 " (cutoff:3.500A) removed outlier: 4.158A pdb=" N ILE E 83 " --> pdb=" O LEU E 79 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N ASN E 84 " --> pdb=" O TRP E 80 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ILE E 87 " --> pdb=" O ILE E 83 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N TYR E 88 " --> pdb=" O ASN E 84 " (cutoff:3.500A) Processing helix chain 'E' and resid 97 through 107 removed outlier: 4.204A pdb=" N ALA E 107 " --> pdb=" O ALA E 103 " (cutoff:3.500A) Processing helix chain 'E' and resid 111 through 130 removed outlier: 3.958A pdb=" N VAL E 115 " --> pdb=" O GLN E 111 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLY E 123 " --> pdb=" O LEU E 119 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ASN E 124 " --> pdb=" O ALA E 120 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA E 125 " --> pdb=" O GLU E 121 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLY E 128 " --> pdb=" O ASN E 124 " (cutoff:3.500A) Processing helix chain 'E' and resid 130 through 138 removed outlier: 3.892A pdb=" N ALA E 134 " --> pdb=" O VAL E 130 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N GLN E 135 " --> pdb=" O PRO E 131 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N GLU E 136 " --> pdb=" O ALA E 132 " (cutoff:3.500A) Processing helix chain 'E' and resid 146 through 158 removed outlier: 4.637A pdb=" N ASP E 152 " --> pdb=" O ILE E 148 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N ASP E 153 " --> pdb=" O SER E 149 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N ILE E 154 " --> pdb=" O VAL E 150 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N VAL E 155 " --> pdb=" O VAL E 151 " (cutoff:3.500A) Processing helix chain 'E' and resid 190 through 200 removed outlier: 3.615A pdb=" N TYR E 194 " --> pdb=" O MET E 190 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ALA E 196 " --> pdb=" O SER E 192 " (cutoff:3.500A) Processing helix chain 'H' and resid 10 through 19 removed outlier: 3.951A pdb=" N LEU H 14 " --> pdb=" O GLN H 10 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LYS H 19 " --> pdb=" O ARG H 15 " (cutoff:3.500A) Processing helix chain 'H' and resid 19 through 29 removed outlier: 4.562A pdb=" N MET H 23 " --> pdb=" O LYS H 19 " (cutoff:3.500A) Processing helix chain 'H' and resid 33 through 38 removed outlier: 3.933A pdb=" N GLY H 38 " --> pdb=" O LYS H 34 " (cutoff:3.500A) Processing helix chain 'H' and resid 39 through 60 removed outlier: 3.843A pdb=" N ALA H 43 " --> pdb=" O ASN H 39 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N GLN H 52 " --> pdb=" O LYS H 48 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N GLU H 53 " --> pdb=" O LEU H 49 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N THR H 54 " --> pdb=" O SER H 50 " (cutoff:3.500A) Processing helix chain 'H' and resid 61 through 78 removed outlier: 3.534A pdb=" N LYS H 72 " --> pdb=" O LYS H 68 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N GLN H 73 " --> pdb=" O GLN H 69 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N VAL H 74 " --> pdb=" O VAL H 70 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N TYR H 78 " --> pdb=" O VAL H 74 " (cutoff:3.500A) Processing helix chain 'H' and resid 81 through 97 removed outlier: 3.785A pdb=" N GLN H 85 " --> pdb=" O PRO H 81 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N GLY H 86 " --> pdb=" O PRO H 82 " (cutoff:3.500A) removed outlier: 4.773A pdb=" N LEU H 87 " --> pdb=" O THR H 83 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N TYR H 91 " --> pdb=" O LEU H 87 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N ALA H 92 " --> pdb=" O LEU H 88 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N GLU H 93 " --> pdb=" O MET H 89 " (cutoff:3.500A) Processing helix chain 'H' and resid 107 through 117 removed outlier: 3.655A pdb=" N MET H 111 " --> pdb=" O SER H 107 " (cutoff:3.500A) Processing helix chain 'H' and resid 150 through 165 Processing helix chain 'I' and resid 15 through 33 removed outlier: 4.819A pdb=" N ASN I 30 " --> pdb=" O GLY I 26 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N TYR I 31 " --> pdb=" O ILE I 27 " (cutoff:3.500A) Processing helix chain 'I' and resid 33 through 72 removed outlier: 3.631A pdb=" N VAL I 41 " --> pdb=" O ALA I 37 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N GLU I 42 " --> pdb=" O LYS I 38 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N GLN I 43 " --> pdb=" O GLU I 39 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N ASN I 47 " --> pdb=" O GLN I 43 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N TYR I 48 " --> pdb=" O ALA I 44 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VAL I 53 " --> pdb=" O GLU I 49 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N ASN I 54 " --> pdb=" O LYS I 50 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ILE I 55 " --> pdb=" O VAL I 51 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N THR I 57 " --> pdb=" O VAL I 53 " (cutoff:3.500A) removed outlier: 5.298A pdb=" N LYS I 58 " --> pdb=" O ASN I 54 " (cutoff:3.500A) removed outlier: 4.893A pdb=" N THR I 65 " --> pdb=" O ASN I 61 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N THR I 66 " --> pdb=" O GLN I 62 " (cutoff:3.500A) Processing helix chain 'I' and resid 76 through 89 removed outlier: 4.021A pdb=" N GLN I 81 " --> pdb=" O PHE I 77 " (cutoff:3.500A) removed outlier: 4.946A pdb=" N ILE I 82 " --> pdb=" O PRO I 78 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N ILE I 83 " --> pdb=" O LEU I 79 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N ASN I 84 " --> pdb=" O TRP I 80 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ILE I 87 " --> pdb=" O ILE I 83 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N TYR I 88 " --> pdb=" O ASN I 84 " (cutoff:3.500A) Processing helix chain 'I' and resid 97 through 107 removed outlier: 4.203A pdb=" N ALA I 107 " --> pdb=" O ALA I 103 " (cutoff:3.500A) Processing helix chain 'I' and resid 111 through 130 removed outlier: 3.957A pdb=" N VAL I 115 " --> pdb=" O GLN I 111 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLY I 123 " --> pdb=" O LEU I 119 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ASN I 124 " --> pdb=" O ALA I 120 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA I 125 " --> pdb=" O GLU I 121 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N GLY I 128 " --> pdb=" O ASN I 124 " (cutoff:3.500A) Processing helix chain 'I' and resid 130 through 138 removed outlier: 3.893A pdb=" N ALA I 134 " --> pdb=" O VAL I 130 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N GLN I 135 " --> pdb=" O PRO I 131 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N GLU I 136 " --> pdb=" O ALA I 132 " (cutoff:3.500A) Processing helix chain 'I' and resid 146 through 158 removed outlier: 4.637A pdb=" N ASP I 152 " --> pdb=" O ILE I 148 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N ASP I 153 " --> pdb=" O SER I 149 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N ILE I 154 " --> pdb=" O VAL I 150 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N VAL I 155 " --> pdb=" O VAL I 151 " (cutoff:3.500A) Processing helix chain 'I' and resid 190 through 200 removed outlier: 3.614A pdb=" N TYR I 194 " --> pdb=" O MET I 190 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ALA I 196 " --> pdb=" O SER I 192 " (cutoff:3.500A) Processing helix chain 'L' and resid 10 through 19 removed outlier: 3.951A pdb=" N LEU L 14 " --> pdb=" O GLN L 10 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LYS L 19 " --> pdb=" O ARG L 15 " (cutoff:3.500A) Processing helix chain 'L' and resid 19 through 29 removed outlier: 4.562A pdb=" N MET L 23 " --> pdb=" O LYS L 19 " (cutoff:3.500A) Processing helix chain 'L' and resid 33 through 38 removed outlier: 3.934A pdb=" N GLY L 38 " --> pdb=" O LYS L 34 " (cutoff:3.500A) Processing helix chain 'L' and resid 39 through 60 removed outlier: 3.843A pdb=" N ALA L 43 " --> pdb=" O ASN L 39 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N GLN L 52 " --> pdb=" O LYS L 48 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N GLU L 53 " --> pdb=" O LEU L 49 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N THR L 54 " --> pdb=" O SER L 50 " (cutoff:3.500A) Processing helix chain 'L' and resid 61 through 78 removed outlier: 3.533A pdb=" N LYS L 72 " --> pdb=" O LYS L 68 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N GLN L 73 " --> pdb=" O GLN L 69 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N VAL L 74 " --> pdb=" O VAL L 70 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N TYR L 78 " --> pdb=" O VAL L 74 " (cutoff:3.500A) Processing helix chain 'L' and resid 81 through 97 removed outlier: 3.785A pdb=" N GLN L 85 " --> pdb=" O PRO L 81 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N GLY L 86 " --> pdb=" O PRO L 82 " (cutoff:3.500A) removed outlier: 4.773A pdb=" N LEU L 87 " --> pdb=" O THR L 83 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N TYR L 91 " --> pdb=" O LEU L 87 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N ALA L 92 " --> pdb=" O LEU L 88 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N GLU L 93 " --> pdb=" O MET L 89 " (cutoff:3.500A) Processing helix chain 'L' and resid 107 through 117 removed outlier: 3.655A pdb=" N MET L 111 " --> pdb=" O SER L 107 " (cutoff:3.500A) Processing helix chain 'L' and resid 150 through 165 Processing helix chain 'M' and resid 15 through 33 removed outlier: 4.819A pdb=" N ASN M 30 " --> pdb=" O GLY M 26 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N TYR M 31 " --> pdb=" O ILE M 27 " (cutoff:3.500A) Processing helix chain 'M' and resid 33 through 72 removed outlier: 3.632A pdb=" N VAL M 41 " --> pdb=" O ALA M 37 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N GLU M 42 " --> pdb=" O LYS M 38 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N GLN M 43 " --> pdb=" O GLU M 39 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ASN M 47 " --> pdb=" O GLN M 43 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N TYR M 48 " --> pdb=" O ALA M 44 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VAL M 53 " --> pdb=" O GLU M 49 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N ASN M 54 " --> pdb=" O LYS M 50 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ILE M 55 " --> pdb=" O VAL M 51 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N THR M 57 " --> pdb=" O VAL M 53 " (cutoff:3.500A) removed outlier: 5.299A pdb=" N LYS M 58 " --> pdb=" O ASN M 54 " (cutoff:3.500A) removed outlier: 4.893A pdb=" N THR M 65 " --> pdb=" O ASN M 61 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N THR M 66 " --> pdb=" O GLN M 62 " (cutoff:3.500A) Processing helix chain 'M' and resid 76 through 89 removed outlier: 4.021A pdb=" N GLN M 81 " --> pdb=" O PHE M 77 " (cutoff:3.500A) removed outlier: 4.946A pdb=" N ILE M 82 " --> pdb=" O PRO M 78 " (cutoff:3.500A) removed outlier: 4.158A pdb=" N ILE M 83 " --> pdb=" O LEU M 79 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N ASN M 84 " --> pdb=" O TRP M 80 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N ILE M 87 " --> pdb=" O ILE M 83 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N TYR M 88 " --> pdb=" O ASN M 84 " (cutoff:3.500A) Processing helix chain 'M' and resid 97 through 107 removed outlier: 4.205A pdb=" N ALA M 107 " --> pdb=" O ALA M 103 " (cutoff:3.500A) Processing helix chain 'M' and resid 111 through 130 removed outlier: 3.958A pdb=" N VAL M 115 " --> pdb=" O GLN M 111 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLY M 123 " --> pdb=" O LEU M 119 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ASN M 124 " --> pdb=" O ALA M 120 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA M 125 " --> pdb=" O GLU M 121 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N GLY M 128 " --> pdb=" O ASN M 124 " (cutoff:3.500A) Processing helix chain 'M' and resid 130 through 138 removed outlier: 3.893A pdb=" N ALA M 134 " --> pdb=" O VAL M 130 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N GLN M 135 " --> pdb=" O PRO M 131 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N GLU M 136 " --> pdb=" O ALA M 132 " (cutoff:3.500A) Processing helix chain 'M' and resid 146 through 158 removed outlier: 4.636A pdb=" N ASP M 152 " --> pdb=" O ILE M 148 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N ASP M 153 " --> pdb=" O SER M 149 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N ILE M 154 " --> pdb=" O VAL M 150 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N VAL M 155 " --> pdb=" O VAL M 151 " (cutoff:3.500A) Processing helix chain 'M' and resid 190 through 200 removed outlier: 3.614A pdb=" N TYR M 194 " --> pdb=" O MET M 190 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ALA M 196 " --> pdb=" O SER M 192 " (cutoff:3.500A) Processing helix chain 'P' and resid 10 through 19 removed outlier: 3.950A pdb=" N LEU P 14 " --> pdb=" O GLN P 10 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LYS P 19 " --> pdb=" O ARG P 15 " (cutoff:3.500A) Processing helix chain 'P' and resid 19 through 29 removed outlier: 4.563A pdb=" N MET P 23 " --> pdb=" O LYS P 19 " (cutoff:3.500A) Processing helix chain 'P' and resid 33 through 38 removed outlier: 3.933A pdb=" N GLY P 38 " --> pdb=" O LYS P 34 " (cutoff:3.500A) Processing helix chain 'P' and resid 39 through 60 removed outlier: 3.843A pdb=" N ALA P 43 " --> pdb=" O ASN P 39 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N GLN P 52 " --> pdb=" O LYS P 48 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N GLU P 53 " --> pdb=" O LEU P 49 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N THR P 54 " --> pdb=" O SER P 50 " (cutoff:3.500A) Processing helix chain 'P' and resid 61 through 78 removed outlier: 3.533A pdb=" N LYS P 72 " --> pdb=" O LYS P 68 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N GLN P 73 " --> pdb=" O GLN P 69 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N VAL P 74 " --> pdb=" O VAL P 70 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N TYR P 78 " --> pdb=" O VAL P 74 " (cutoff:3.500A) Processing helix chain 'P' and resid 81 through 97 removed outlier: 3.785A pdb=" N GLN P 85 " --> pdb=" O PRO P 81 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N GLY P 86 " --> pdb=" O PRO P 82 " (cutoff:3.500A) removed outlier: 4.773A pdb=" N LEU P 87 " --> pdb=" O THR P 83 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N TYR P 91 " --> pdb=" O LEU P 87 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N ALA P 92 " --> pdb=" O LEU P 88 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N GLU P 93 " --> pdb=" O MET P 89 " (cutoff:3.500A) Processing helix chain 'P' and resid 107 through 117 removed outlier: 3.655A pdb=" N MET P 111 " --> pdb=" O SER P 107 " (cutoff:3.500A) Processing helix chain 'P' and resid 150 through 165 Processing helix chain 'Q' and resid 15 through 33 removed outlier: 4.819A pdb=" N ASN Q 30 " --> pdb=" O GLY Q 26 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N TYR Q 31 " --> pdb=" O ILE Q 27 " (cutoff:3.500A) Processing helix chain 'Q' and resid 33 through 72 removed outlier: 3.631A pdb=" N VAL Q 41 " --> pdb=" O ALA Q 37 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N GLU Q 42 " --> pdb=" O LYS Q 38 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N GLN Q 43 " --> pdb=" O GLU Q 39 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ASN Q 47 " --> pdb=" O GLN Q 43 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N TYR Q 48 " --> pdb=" O ALA Q 44 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VAL Q 53 " --> pdb=" O GLU Q 49 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N ASN Q 54 " --> pdb=" O LYS Q 50 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ILE Q 55 " --> pdb=" O VAL Q 51 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N THR Q 57 " --> pdb=" O VAL Q 53 " (cutoff:3.500A) removed outlier: 5.298A pdb=" N LYS Q 58 " --> pdb=" O ASN Q 54 " (cutoff:3.500A) removed outlier: 4.893A pdb=" N THR Q 65 " --> pdb=" O ASN Q 61 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N THR Q 66 " --> pdb=" O GLN Q 62 " (cutoff:3.500A) Processing helix chain 'Q' and resid 76 through 89 removed outlier: 4.021A pdb=" N GLN Q 81 " --> pdb=" O PHE Q 77 " (cutoff:3.500A) removed outlier: 4.945A pdb=" N ILE Q 82 " --> pdb=" O PRO Q 78 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N ILE Q 83 " --> pdb=" O LEU Q 79 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N ASN Q 84 " --> pdb=" O TRP Q 80 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N ILE Q 87 " --> pdb=" O ILE Q 83 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N TYR Q 88 " --> pdb=" O ASN Q 84 " (cutoff:3.500A) Processing helix chain 'Q' and resid 97 through 107 removed outlier: 4.204A pdb=" N ALA Q 107 " --> pdb=" O ALA Q 103 " (cutoff:3.500A) Processing helix chain 'Q' and resid 111 through 130 removed outlier: 3.958A pdb=" N VAL Q 115 " --> pdb=" O GLN Q 111 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLY Q 123 " --> pdb=" O LEU Q 119 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ASN Q 124 " --> pdb=" O ALA Q 120 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ALA Q 125 " --> pdb=" O GLU Q 121 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLY Q 128 " --> pdb=" O ASN Q 124 " (cutoff:3.500A) Processing helix chain 'Q' and resid 130 through 138 removed outlier: 3.892A pdb=" N ALA Q 134 " --> pdb=" O VAL Q 130 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N GLN Q 135 " --> pdb=" O PRO Q 131 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N GLU Q 136 " --> pdb=" O ALA Q 132 " (cutoff:3.500A) Processing helix chain 'Q' and resid 146 through 158 removed outlier: 4.637A pdb=" N ASP Q 152 " --> pdb=" O ILE Q 148 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N ASP Q 153 " --> pdb=" O SER Q 149 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N ILE Q 154 " --> pdb=" O VAL Q 150 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N VAL Q 155 " --> pdb=" O VAL Q 151 " (cutoff:3.500A) Processing helix chain 'Q' and resid 190 through 200 removed outlier: 3.614A pdb=" N TYR Q 194 " --> pdb=" O MET Q 190 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ALA Q 196 " --> pdb=" O SER Q 192 " (cutoff:3.500A) Processing helix chain 'T' and resid 10 through 19 removed outlier: 3.951A pdb=" N LEU T 14 " --> pdb=" O GLN T 10 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LYS T 19 " --> pdb=" O ARG T 15 " (cutoff:3.500A) Processing helix chain 'T' and resid 19 through 29 removed outlier: 4.562A pdb=" N MET T 23 " --> pdb=" O LYS T 19 " (cutoff:3.500A) Processing helix chain 'T' and resid 33 through 38 removed outlier: 3.933A pdb=" N GLY T 38 " --> pdb=" O LYS T 34 " (cutoff:3.500A) Processing helix chain 'T' and resid 39 through 60 removed outlier: 3.843A pdb=" N ALA T 43 " --> pdb=" O ASN T 39 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N GLN T 52 " --> pdb=" O LYS T 48 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N GLU T 53 " --> pdb=" O LEU T 49 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N THR T 54 " --> pdb=" O SER T 50 " (cutoff:3.500A) Processing helix chain 'T' and resid 61 through 78 removed outlier: 3.534A pdb=" N LYS T 72 " --> pdb=" O LYS T 68 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N GLN T 73 " --> pdb=" O GLN T 69 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N VAL T 74 " --> pdb=" O VAL T 70 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N TYR T 78 " --> pdb=" O VAL T 74 " (cutoff:3.500A) Processing helix chain 'T' and resid 81 through 97 removed outlier: 3.785A pdb=" N GLN T 85 " --> pdb=" O PRO T 81 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N GLY T 86 " --> pdb=" O PRO T 82 " (cutoff:3.500A) removed outlier: 4.772A pdb=" N LEU T 87 " --> pdb=" O THR T 83 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N TYR T 91 " --> pdb=" O LEU T 87 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N ALA T 92 " --> pdb=" O LEU T 88 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N GLU T 93 " --> pdb=" O MET T 89 " (cutoff:3.500A) Processing helix chain 'T' and resid 107 through 117 removed outlier: 3.655A pdb=" N MET T 111 " --> pdb=" O SER T 107 " (cutoff:3.500A) Processing helix chain 'T' and resid 150 through 165 Processing helix chain 'U' and resid 15 through 33 removed outlier: 4.820A pdb=" N ASN U 30 " --> pdb=" O GLY U 26 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N TYR U 31 " --> pdb=" O ILE U 27 " (cutoff:3.500A) Processing helix chain 'U' and resid 33 through 72 removed outlier: 3.631A pdb=" N VAL U 41 " --> pdb=" O ALA U 37 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N GLU U 42 " --> pdb=" O LYS U 38 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N GLN U 43 " --> pdb=" O GLU U 39 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ASN U 47 " --> pdb=" O GLN U 43 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N TYR U 48 " --> pdb=" O ALA U 44 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VAL U 53 " --> pdb=" O GLU U 49 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N ASN U 54 " --> pdb=" O LYS U 50 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ILE U 55 " --> pdb=" O VAL U 51 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N THR U 57 " --> pdb=" O VAL U 53 " (cutoff:3.500A) removed outlier: 5.298A pdb=" N LYS U 58 " --> pdb=" O ASN U 54 " (cutoff:3.500A) removed outlier: 4.893A pdb=" N THR U 65 " --> pdb=" O ASN U 61 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N THR U 66 " --> pdb=" O GLN U 62 " (cutoff:3.500A) Processing helix chain 'U' and resid 76 through 89 removed outlier: 4.021A pdb=" N GLN U 81 " --> pdb=" O PHE U 77 " (cutoff:3.500A) removed outlier: 4.945A pdb=" N ILE U 82 " --> pdb=" O PRO U 78 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N ILE U 83 " --> pdb=" O LEU U 79 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N ASN U 84 " --> pdb=" O TRP U 80 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ILE U 87 " --> pdb=" O ILE U 83 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N TYR U 88 " --> pdb=" O ASN U 84 " (cutoff:3.500A) Processing helix chain 'U' and resid 97 through 107 removed outlier: 4.204A pdb=" N ALA U 107 " --> pdb=" O ALA U 103 " (cutoff:3.500A) Processing helix chain 'U' and resid 111 through 130 removed outlier: 3.958A pdb=" N VAL U 115 " --> pdb=" O GLN U 111 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLY U 123 " --> pdb=" O LEU U 119 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ASN U 124 " --> pdb=" O ALA U 120 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ALA U 125 " --> pdb=" O GLU U 121 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLY U 128 " --> pdb=" O ASN U 124 " (cutoff:3.500A) Processing helix chain 'U' and resid 130 through 138 removed outlier: 3.893A pdb=" N ALA U 134 " --> pdb=" O VAL U 130 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N GLN U 135 " --> pdb=" O PRO U 131 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N GLU U 136 " --> pdb=" O ALA U 132 " (cutoff:3.500A) Processing helix chain 'U' and resid 146 through 158 removed outlier: 4.637A pdb=" N ASP U 152 " --> pdb=" O ILE U 148 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N ASP U 153 " --> pdb=" O SER U 149 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N ILE U 154 " --> pdb=" O VAL U 150 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N VAL U 155 " --> pdb=" O VAL U 151 " (cutoff:3.500A) Processing helix chain 'U' and resid 190 through 200 removed outlier: 3.614A pdb=" N TYR U 194 " --> pdb=" O MET U 190 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ALA U 196 " --> pdb=" O SER U 192 " (cutoff:3.500A) Processing helix chain 'X' and resid 10 through 19 removed outlier: 3.951A pdb=" N LEU X 14 " --> pdb=" O GLN X 10 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LYS X 19 " --> pdb=" O ARG X 15 " (cutoff:3.500A) Processing helix chain 'X' and resid 19 through 29 removed outlier: 4.562A pdb=" N MET X 23 " --> pdb=" O LYS X 19 " (cutoff:3.500A) Processing helix chain 'X' and resid 33 through 38 removed outlier: 3.933A pdb=" N GLY X 38 " --> pdb=" O LYS X 34 " (cutoff:3.500A) Processing helix chain 'X' and resid 39 through 60 removed outlier: 3.844A pdb=" N ALA X 43 " --> pdb=" O ASN X 39 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N GLN X 52 " --> pdb=" O LYS X 48 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N GLU X 53 " --> pdb=" O LEU X 49 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N THR X 54 " --> pdb=" O SER X 50 " (cutoff:3.500A) Processing helix chain 'X' and resid 61 through 78 removed outlier: 3.533A pdb=" N LYS X 72 " --> pdb=" O LYS X 68 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N GLN X 73 " --> pdb=" O GLN X 69 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N VAL X 74 " --> pdb=" O VAL X 70 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N TYR X 78 " --> pdb=" O VAL X 74 " (cutoff:3.500A) Processing helix chain 'X' and resid 81 through 97 removed outlier: 3.785A pdb=" N GLN X 85 " --> pdb=" O PRO X 81 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N GLY X 86 " --> pdb=" O PRO X 82 " (cutoff:3.500A) removed outlier: 4.773A pdb=" N LEU X 87 " --> pdb=" O THR X 83 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N TYR X 91 " --> pdb=" O LEU X 87 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N ALA X 92 " --> pdb=" O LEU X 88 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N GLU X 93 " --> pdb=" O MET X 89 " (cutoff:3.500A) Processing helix chain 'X' and resid 107 through 117 removed outlier: 3.655A pdb=" N MET X 111 " --> pdb=" O SER X 107 " (cutoff:3.500A) Processing helix chain 'X' and resid 150 through 165 Processing helix chain 'Y' and resid 15 through 33 removed outlier: 4.820A pdb=" N ASN Y 30 " --> pdb=" O GLY Y 26 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N TYR Y 31 " --> pdb=" O ILE Y 27 " (cutoff:3.500A) Processing helix chain 'Y' and resid 33 through 72 removed outlier: 3.630A pdb=" N VAL Y 41 " --> pdb=" O ALA Y 37 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N GLU Y 42 " --> pdb=" O LYS Y 38 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N GLN Y 43 " --> pdb=" O GLU Y 39 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N ASN Y 47 " --> pdb=" O GLN Y 43 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N TYR Y 48 " --> pdb=" O ALA Y 44 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N VAL Y 53 " --> pdb=" O GLU Y 49 " (cutoff:3.500A) removed outlier: 4.179A pdb=" N ASN Y 54 " --> pdb=" O LYS Y 50 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ILE Y 55 " --> pdb=" O VAL Y 51 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N THR Y 57 " --> pdb=" O VAL Y 53 " (cutoff:3.500A) removed outlier: 5.298A pdb=" N LYS Y 58 " --> pdb=" O ASN Y 54 " (cutoff:3.500A) removed outlier: 4.894A pdb=" N THR Y 65 " --> pdb=" O ASN Y 61 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N THR Y 66 " --> pdb=" O GLN Y 62 " (cutoff:3.500A) Processing helix chain 'Y' and resid 76 through 89 removed outlier: 4.021A pdb=" N GLN Y 81 " --> pdb=" O PHE Y 77 " (cutoff:3.500A) removed outlier: 4.946A pdb=" N ILE Y 82 " --> pdb=" O PRO Y 78 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N ILE Y 83 " --> pdb=" O LEU Y 79 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N ASN Y 84 " --> pdb=" O TRP Y 80 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ILE Y 87 " --> pdb=" O ILE Y 83 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N TYR Y 88 " --> pdb=" O ASN Y 84 " (cutoff:3.500A) Processing helix chain 'Y' and resid 97 through 107 removed outlier: 4.204A pdb=" N ALA Y 107 " --> pdb=" O ALA Y 103 " (cutoff:3.500A) Processing helix chain 'Y' and resid 111 through 130 removed outlier: 3.958A pdb=" N VAL Y 115 " --> pdb=" O GLN Y 111 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLY Y 123 " --> pdb=" O LEU Y 119 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ASN Y 124 " --> pdb=" O ALA Y 120 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA Y 125 " --> pdb=" O GLU Y 121 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLY Y 128 " --> pdb=" O ASN Y 124 " (cutoff:3.500A) Processing helix chain 'Y' and resid 130 through 138 removed outlier: 3.893A pdb=" N ALA Y 134 " --> pdb=" O VAL Y 130 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N GLN Y 135 " --> pdb=" O PRO Y 131 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N GLU Y 136 " --> pdb=" O ALA Y 132 " (cutoff:3.500A) Processing helix chain 'Y' and resid 146 through 158 removed outlier: 4.635A pdb=" N ASP Y 152 " --> pdb=" O ILE Y 148 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N ASP Y 153 " --> pdb=" O SER Y 149 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N ILE Y 154 " --> pdb=" O VAL Y 150 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N VAL Y 155 " --> pdb=" O VAL Y 151 " (cutoff:3.500A) Processing helix chain 'Y' and resid 190 through 200 removed outlier: 3.614A pdb=" N TYR Y 194 " --> pdb=" O MET Y 190 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N ALA Y 196 " --> pdb=" O SER Y 192 " (cutoff:3.500A) Processing helix chain '3' and resid 10 through 19 removed outlier: 3.951A pdb=" N LEU 3 14 " --> pdb=" O GLN 3 10 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LYS 3 19 " --> pdb=" O ARG 3 15 " (cutoff:3.500A) Processing helix chain '3' and resid 19 through 29 removed outlier: 4.563A pdb=" N MET 3 23 " --> pdb=" O LYS 3 19 " (cutoff:3.500A) Processing helix chain '3' and resid 33 through 38 removed outlier: 3.933A pdb=" N GLY 3 38 " --> pdb=" O LYS 3 34 " (cutoff:3.500A) Processing helix chain '3' and resid 39 through 60 removed outlier: 3.843A pdb=" N ALA 3 43 " --> pdb=" O ASN 3 39 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N GLN 3 52 " --> pdb=" O LYS 3 48 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N GLU 3 53 " --> pdb=" O LEU 3 49 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N THR 3 54 " --> pdb=" O SER 3 50 " (cutoff:3.500A) Processing helix chain '3' and resid 61 through 78 removed outlier: 3.533A pdb=" N LYS 3 72 " --> pdb=" O LYS 3 68 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N GLN 3 73 " --> pdb=" O GLN 3 69 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N VAL 3 74 " --> pdb=" O VAL 3 70 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N TYR 3 78 " --> pdb=" O VAL 3 74 " (cutoff:3.500A) Processing helix chain '3' and resid 81 through 97 removed outlier: 3.786A pdb=" N GLN 3 85 " --> pdb=" O PRO 3 81 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N GLY 3 86 " --> pdb=" O PRO 3 82 " (cutoff:3.500A) removed outlier: 4.773A pdb=" N LEU 3 87 " --> pdb=" O THR 3 83 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N TYR 3 91 " --> pdb=" O LEU 3 87 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N ALA 3 92 " --> pdb=" O LEU 3 88 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N GLU 3 93 " --> pdb=" O MET 3 89 " (cutoff:3.500A) Processing helix chain '3' and resid 107 through 117 removed outlier: 3.655A pdb=" N MET 3 111 " --> pdb=" O SER 3 107 " (cutoff:3.500A) Processing helix chain '3' and resid 150 through 165 Processing helix chain '4' and resid 15 through 33 removed outlier: 4.819A pdb=" N ASN 4 30 " --> pdb=" O GLY 4 26 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N TYR 4 31 " --> pdb=" O ILE 4 27 " (cutoff:3.500A) Processing helix chain '4' and resid 33 through 72 removed outlier: 3.631A pdb=" N VAL 4 41 " --> pdb=" O ALA 4 37 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N GLU 4 42 " --> pdb=" O LYS 4 38 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N GLN 4 43 " --> pdb=" O GLU 4 39 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N ASN 4 47 " --> pdb=" O GLN 4 43 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N TYR 4 48 " --> pdb=" O ALA 4 44 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N VAL 4 53 " --> pdb=" O GLU 4 49 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N ASN 4 54 " --> pdb=" O LYS 4 50 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ILE 4 55 " --> pdb=" O VAL 4 51 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N THR 4 57 " --> pdb=" O VAL 4 53 " (cutoff:3.500A) removed outlier: 5.299A pdb=" N LYS 4 58 " --> pdb=" O ASN 4 54 " (cutoff:3.500A) removed outlier: 4.893A pdb=" N THR 4 65 " --> pdb=" O ASN 4 61 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N THR 4 66 " --> pdb=" O GLN 4 62 " (cutoff:3.500A) Processing helix chain '4' and resid 76 through 89 removed outlier: 4.021A pdb=" N GLN 4 81 " --> pdb=" O PHE 4 77 " (cutoff:3.500A) removed outlier: 4.945A pdb=" N ILE 4 82 " --> pdb=" O PRO 4 78 " (cutoff:3.500A) removed outlier: 4.158A pdb=" N ILE 4 83 " --> pdb=" O LEU 4 79 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N ASN 4 84 " --> pdb=" O TRP 4 80 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ILE 4 87 " --> pdb=" O ILE 4 83 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N TYR 4 88 " --> pdb=" O ASN 4 84 " (cutoff:3.500A) Processing helix chain '4' and resid 97 through 107 removed outlier: 4.204A pdb=" N ALA 4 107 " --> pdb=" O ALA 4 103 " (cutoff:3.500A) Processing helix chain '4' and resid 111 through 130 removed outlier: 3.957A pdb=" N VAL 4 115 " --> pdb=" O GLN 4 111 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLY 4 123 " --> pdb=" O LEU 4 119 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ASN 4 124 " --> pdb=" O ALA 4 120 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA 4 125 " --> pdb=" O GLU 4 121 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLY 4 128 " --> pdb=" O ASN 4 124 " (cutoff:3.500A) Processing helix chain '4' and resid 130 through 138 removed outlier: 3.893A pdb=" N ALA 4 134 " --> pdb=" O VAL 4 130 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N GLN 4 135 " --> pdb=" O PRO 4 131 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N GLU 4 136 " --> pdb=" O ALA 4 132 " (cutoff:3.500A) Processing helix chain '4' and resid 146 through 158 removed outlier: 4.637A pdb=" N ASP 4 152 " --> pdb=" O ILE 4 148 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N ASP 4 153 " --> pdb=" O SER 4 149 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N ILE 4 154 " --> pdb=" O VAL 4 150 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N VAL 4 155 " --> pdb=" O VAL 4 151 " (cutoff:3.500A) Processing helix chain '4' and resid 190 through 200 removed outlier: 3.614A pdb=" N TYR 4 194 " --> pdb=" O MET 4 190 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ALA 4 196 " --> pdb=" O SER 4 192 " (cutoff:3.500A) Processing helix chain '7' and resid 10 through 19 removed outlier: 3.951A pdb=" N LEU 7 14 " --> pdb=" O GLN 7 10 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LYS 7 19 " --> pdb=" O ARG 7 15 " (cutoff:3.500A) Processing helix chain '7' and resid 19 through 29 removed outlier: 4.563A pdb=" N MET 7 23 " --> pdb=" O LYS 7 19 " (cutoff:3.500A) Processing helix chain '7' and resid 33 through 38 removed outlier: 3.933A pdb=" N GLY 7 38 " --> pdb=" O LYS 7 34 " (cutoff:3.500A) Processing helix chain '7' and resid 39 through 60 removed outlier: 3.843A pdb=" N ALA 7 43 " --> pdb=" O ASN 7 39 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N GLN 7 52 " --> pdb=" O LYS 7 48 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N GLU 7 53 " --> pdb=" O LEU 7 49 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N THR 7 54 " --> pdb=" O SER 7 50 " (cutoff:3.500A) Processing helix chain '7' and resid 61 through 78 removed outlier: 3.533A pdb=" N LYS 7 72 " --> pdb=" O LYS 7 68 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N GLN 7 73 " --> pdb=" O GLN 7 69 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N VAL 7 74 " --> pdb=" O VAL 7 70 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N TYR 7 78 " --> pdb=" O VAL 7 74 " (cutoff:3.500A) Processing helix chain '7' and resid 81 through 97 removed outlier: 3.786A pdb=" N GLN 7 85 " --> pdb=" O PRO 7 81 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N GLY 7 86 " --> pdb=" O PRO 7 82 " (cutoff:3.500A) removed outlier: 4.773A pdb=" N LEU 7 87 " --> pdb=" O THR 7 83 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N TYR 7 91 " --> pdb=" O LEU 7 87 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N ALA 7 92 " --> pdb=" O LEU 7 88 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N GLU 7 93 " --> pdb=" O MET 7 89 " (cutoff:3.500A) Processing helix chain '7' and resid 107 through 117 removed outlier: 3.654A pdb=" N MET 7 111 " --> pdb=" O SER 7 107 " (cutoff:3.500A) Processing helix chain '7' and resid 150 through 165 Processing helix chain '8' and resid 15 through 33 removed outlier: 4.820A pdb=" N ASN 8 30 " --> pdb=" O GLY 8 26 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N TYR 8 31 " --> pdb=" O ILE 8 27 " (cutoff:3.500A) Processing helix chain '8' and resid 33 through 72 removed outlier: 3.631A pdb=" N VAL 8 41 " --> pdb=" O ALA 8 37 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N GLU 8 42 " --> pdb=" O LYS 8 38 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N GLN 8 43 " --> pdb=" O GLU 8 39 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ASN 8 47 " --> pdb=" O GLN 8 43 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N TYR 8 48 " --> pdb=" O ALA 8 44 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N VAL 8 53 " --> pdb=" O GLU 8 49 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N ASN 8 54 " --> pdb=" O LYS 8 50 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ILE 8 55 " --> pdb=" O VAL 8 51 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N THR 8 57 " --> pdb=" O VAL 8 53 " (cutoff:3.500A) removed outlier: 5.298A pdb=" N LYS 8 58 " --> pdb=" O ASN 8 54 " (cutoff:3.500A) removed outlier: 4.893A pdb=" N THR 8 65 " --> pdb=" O ASN 8 61 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N THR 8 66 " --> pdb=" O GLN 8 62 " (cutoff:3.500A) Processing helix chain '8' and resid 76 through 89 removed outlier: 4.021A pdb=" N GLN 8 81 " --> pdb=" O PHE 8 77 " (cutoff:3.500A) removed outlier: 4.946A pdb=" N ILE 8 82 " --> pdb=" O PRO 8 78 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N ILE 8 83 " --> pdb=" O LEU 8 79 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N ASN 8 84 " --> pdb=" O TRP 8 80 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N ILE 8 87 " --> pdb=" O ILE 8 83 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N TYR 8 88 " --> pdb=" O ASN 8 84 " (cutoff:3.500A) Processing helix chain '8' and resid 97 through 107 removed outlier: 4.204A pdb=" N ALA 8 107 " --> pdb=" O ALA 8 103 " (cutoff:3.500A) Processing helix chain '8' and resid 111 through 130 removed outlier: 3.957A pdb=" N VAL 8 115 " --> pdb=" O GLN 8 111 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLY 8 123 " --> pdb=" O LEU 8 119 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ASN 8 124 " --> pdb=" O ALA 8 120 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA 8 125 " --> pdb=" O GLU 8 121 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N GLY 8 128 " --> pdb=" O ASN 8 124 " (cutoff:3.500A) Processing helix chain '8' and resid 130 through 138 removed outlier: 3.893A pdb=" N ALA 8 134 " --> pdb=" O VAL 8 130 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N GLN 8 135 " --> pdb=" O PRO 8 131 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N GLU 8 136 " --> pdb=" O ALA 8 132 " (cutoff:3.500A) Processing helix chain '8' and resid 146 through 158 removed outlier: 4.637A pdb=" N ASP 8 152 " --> pdb=" O ILE 8 148 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N ASP 8 153 " --> pdb=" O SER 8 149 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N ILE 8 154 " --> pdb=" O VAL 8 150 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N VAL 8 155 " --> pdb=" O VAL 8 151 " (cutoff:3.500A) Processing helix chain '8' and resid 190 through 200 removed outlier: 3.614A pdb=" N TYR 8 194 " --> pdb=" O MET 8 190 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N ALA 8 196 " --> pdb=" O SER 8 192 " (cutoff:3.500A) Processing helix chain 'c' and resid 10 through 19 removed outlier: 3.951A pdb=" N LEU c 14 " --> pdb=" O GLN c 10 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LYS c 19 " --> pdb=" O ARG c 15 " (cutoff:3.500A) Processing helix chain 'c' and resid 19 through 29 removed outlier: 4.562A pdb=" N MET c 23 " --> pdb=" O LYS c 19 " (cutoff:3.500A) Processing helix chain 'c' and resid 33 through 38 removed outlier: 3.933A pdb=" N GLY c 38 " --> pdb=" O LYS c 34 " (cutoff:3.500A) Processing helix chain 'c' and resid 39 through 60 removed outlier: 3.843A pdb=" N ALA c 43 " --> pdb=" O ASN c 39 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N GLN c 52 " --> pdb=" O LYS c 48 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N GLU c 53 " --> pdb=" O LEU c 49 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N THR c 54 " --> pdb=" O SER c 50 " (cutoff:3.500A) Processing helix chain 'c' and resid 61 through 78 removed outlier: 3.533A pdb=" N LYS c 72 " --> pdb=" O LYS c 68 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N GLN c 73 " --> pdb=" O GLN c 69 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N VAL c 74 " --> pdb=" O VAL c 70 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N TYR c 78 " --> pdb=" O VAL c 74 " (cutoff:3.500A) Processing helix chain 'c' and resid 81 through 97 removed outlier: 3.786A pdb=" N GLN c 85 " --> pdb=" O PRO c 81 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N GLY c 86 " --> pdb=" O PRO c 82 " (cutoff:3.500A) removed outlier: 4.772A pdb=" N LEU c 87 " --> pdb=" O THR c 83 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N TYR c 91 " --> pdb=" O LEU c 87 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N ALA c 92 " --> pdb=" O LEU c 88 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N GLU c 93 " --> pdb=" O MET c 89 " (cutoff:3.500A) Processing helix chain 'c' and resid 107 through 117 removed outlier: 3.654A pdb=" N MET c 111 " --> pdb=" O SER c 107 " (cutoff:3.500A) Processing helix chain 'c' and resid 150 through 165 Processing helix chain 'd' and resid 15 through 33 removed outlier: 4.819A pdb=" N ASN d 30 " --> pdb=" O GLY d 26 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N TYR d 31 " --> pdb=" O ILE d 27 " (cutoff:3.500A) Processing helix chain 'd' and resid 33 through 72 removed outlier: 3.631A pdb=" N VAL d 41 " --> pdb=" O ALA d 37 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N GLU d 42 " --> pdb=" O LYS d 38 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N GLN d 43 " --> pdb=" O GLU d 39 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N ASN d 47 " --> pdb=" O GLN d 43 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N TYR d 48 " --> pdb=" O ALA d 44 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VAL d 53 " --> pdb=" O GLU d 49 " (cutoff:3.500A) removed outlier: 4.179A pdb=" N ASN d 54 " --> pdb=" O LYS d 50 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ILE d 55 " --> pdb=" O VAL d 51 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N THR d 57 " --> pdb=" O VAL d 53 " (cutoff:3.500A) removed outlier: 5.298A pdb=" N LYS d 58 " --> pdb=" O ASN d 54 " (cutoff:3.500A) removed outlier: 4.893A pdb=" N THR d 65 " --> pdb=" O ASN d 61 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N THR d 66 " --> pdb=" O GLN d 62 " (cutoff:3.500A) Processing helix chain 'd' and resid 76 through 89 removed outlier: 4.020A pdb=" N GLN d 81 " --> pdb=" O PHE d 77 " (cutoff:3.500A) removed outlier: 4.946A pdb=" N ILE d 82 " --> pdb=" O PRO d 78 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N ILE d 83 " --> pdb=" O LEU d 79 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N ASN d 84 " --> pdb=" O TRP d 80 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ILE d 87 " --> pdb=" O ILE d 83 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N TYR d 88 " --> pdb=" O ASN d 84 " (cutoff:3.500A) Processing helix chain 'd' and resid 97 through 107 removed outlier: 4.205A pdb=" N ALA d 107 " --> pdb=" O ALA d 103 " (cutoff:3.500A) Processing helix chain 'd' and resid 111 through 130 removed outlier: 3.958A pdb=" N VAL d 115 " --> pdb=" O GLN d 111 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLY d 123 " --> pdb=" O LEU d 119 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ASN d 124 " --> pdb=" O ALA d 120 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ALA d 125 " --> pdb=" O GLU d 121 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLY d 128 " --> pdb=" O ASN d 124 " (cutoff:3.500A) Processing helix chain 'd' and resid 130 through 138 removed outlier: 3.893A pdb=" N ALA d 134 " --> pdb=" O VAL d 130 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N GLN d 135 " --> pdb=" O PRO d 131 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N GLU d 136 " --> pdb=" O ALA d 132 " (cutoff:3.500A) Processing helix chain 'd' and resid 146 through 158 removed outlier: 4.636A pdb=" N ASP d 152 " --> pdb=" O ILE d 148 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N ASP d 153 " --> pdb=" O SER d 149 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N ILE d 154 " --> pdb=" O VAL d 150 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N VAL d 155 " --> pdb=" O VAL d 151 " (cutoff:3.500A) Processing helix chain 'd' and resid 190 through 200 removed outlier: 3.614A pdb=" N TYR d 194 " --> pdb=" O MET d 190 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ALA d 196 " --> pdb=" O SER d 192 " (cutoff:3.500A) Processing helix chain 'g' and resid 10 through 19 removed outlier: 3.951A pdb=" N LEU g 14 " --> pdb=" O GLN g 10 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LYS g 19 " --> pdb=" O ARG g 15 " (cutoff:3.500A) Processing helix chain 'g' and resid 19 through 29 removed outlier: 4.562A pdb=" N MET g 23 " --> pdb=" O LYS g 19 " (cutoff:3.500A) Processing helix chain 'g' and resid 33 through 38 removed outlier: 3.933A pdb=" N GLY g 38 " --> pdb=" O LYS g 34 " (cutoff:3.500A) Processing helix chain 'g' and resid 39 through 60 removed outlier: 3.843A pdb=" N ALA g 43 " --> pdb=" O ASN g 39 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N GLN g 52 " --> pdb=" O LYS g 48 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N GLU g 53 " --> pdb=" O LEU g 49 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N THR g 54 " --> pdb=" O SER g 50 " (cutoff:3.500A) Processing helix chain 'g' and resid 61 through 78 removed outlier: 3.533A pdb=" N LYS g 72 " --> pdb=" O LYS g 68 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N GLN g 73 " --> pdb=" O GLN g 69 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N VAL g 74 " --> pdb=" O VAL g 70 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N TYR g 78 " --> pdb=" O VAL g 74 " (cutoff:3.500A) Processing helix chain 'g' and resid 81 through 97 removed outlier: 3.785A pdb=" N GLN g 85 " --> pdb=" O PRO g 81 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N GLY g 86 " --> pdb=" O PRO g 82 " (cutoff:3.500A) removed outlier: 4.773A pdb=" N LEU g 87 " --> pdb=" O THR g 83 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N TYR g 91 " --> pdb=" O LEU g 87 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N ALA g 92 " --> pdb=" O LEU g 88 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N GLU g 93 " --> pdb=" O MET g 89 " (cutoff:3.500A) Processing helix chain 'g' and resid 107 through 117 removed outlier: 3.655A pdb=" N MET g 111 " --> pdb=" O SER g 107 " (cutoff:3.500A) Processing helix chain 'g' and resid 150 through 165 Processing helix chain 'h' and resid 15 through 33 removed outlier: 4.819A pdb=" N ASN h 30 " --> pdb=" O GLY h 26 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N TYR h 31 " --> pdb=" O ILE h 27 " (cutoff:3.500A) Processing helix chain 'h' and resid 33 through 72 removed outlier: 3.631A pdb=" N VAL h 41 " --> pdb=" O ALA h 37 " (cutoff:3.500A) removed outlier: 4.466A pdb=" N GLU h 42 " --> pdb=" O LYS h 38 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N GLN h 43 " --> pdb=" O GLU h 39 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ASN h 47 " --> pdb=" O GLN h 43 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N TYR h 48 " --> pdb=" O ALA h 44 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N VAL h 53 " --> pdb=" O GLU h 49 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N ASN h 54 " --> pdb=" O LYS h 50 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ILE h 55 " --> pdb=" O VAL h 51 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N THR h 57 " --> pdb=" O VAL h 53 " (cutoff:3.500A) removed outlier: 5.297A pdb=" N LYS h 58 " --> pdb=" O ASN h 54 " (cutoff:3.500A) removed outlier: 4.893A pdb=" N THR h 65 " --> pdb=" O ASN h 61 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N THR h 66 " --> pdb=" O GLN h 62 " (cutoff:3.500A) Processing helix chain 'h' and resid 76 through 89 removed outlier: 4.021A pdb=" N GLN h 81 " --> pdb=" O PHE h 77 " (cutoff:3.500A) removed outlier: 4.945A pdb=" N ILE h 82 " --> pdb=" O PRO h 78 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N ILE h 83 " --> pdb=" O LEU h 79 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N ASN h 84 " --> pdb=" O TRP h 80 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N ILE h 87 " --> pdb=" O ILE h 83 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N TYR h 88 " --> pdb=" O ASN h 84 " (cutoff:3.500A) Processing helix chain 'h' and resid 97 through 107 removed outlier: 4.204A pdb=" N ALA h 107 " --> pdb=" O ALA h 103 " (cutoff:3.500A) Processing helix chain 'h' and resid 111 through 130 removed outlier: 3.958A pdb=" N VAL h 115 " --> pdb=" O GLN h 111 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLY h 123 " --> pdb=" O LEU h 119 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ASN h 124 " --> pdb=" O ALA h 120 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA h 125 " --> pdb=" O GLU h 121 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N GLY h 128 " --> pdb=" O ASN h 124 " (cutoff:3.500A) Processing helix chain 'h' and resid 130 through 138 removed outlier: 3.893A pdb=" N ALA h 134 " --> pdb=" O VAL h 130 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N GLN h 135 " --> pdb=" O PRO h 131 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N GLU h 136 " --> pdb=" O ALA h 132 " (cutoff:3.500A) Processing helix chain 'h' and resid 146 through 158 removed outlier: 4.636A pdb=" N ASP h 152 " --> pdb=" O ILE h 148 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N ASP h 153 " --> pdb=" O SER h 149 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N ILE h 154 " --> pdb=" O VAL h 150 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N VAL h 155 " --> pdb=" O VAL h 151 " (cutoff:3.500A) Processing helix chain 'h' and resid 190 through 200 removed outlier: 3.615A pdb=" N TYR h 194 " --> pdb=" O MET h 190 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ALA h 196 " --> pdb=" O SER h 192 " (cutoff:3.500A) Processing helix chain 'k' and resid 10 through 19 removed outlier: 3.951A pdb=" N LEU k 14 " --> pdb=" O GLN k 10 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LYS k 19 " --> pdb=" O ARG k 15 " (cutoff:3.500A) Processing helix chain 'k' and resid 19 through 29 removed outlier: 4.563A pdb=" N MET k 23 " --> pdb=" O LYS k 19 " (cutoff:3.500A) Processing helix chain 'k' and resid 33 through 38 removed outlier: 3.933A pdb=" N GLY k 38 " --> pdb=" O LYS k 34 " (cutoff:3.500A) Processing helix chain 'k' and resid 39 through 60 removed outlier: 3.844A pdb=" N ALA k 43 " --> pdb=" O ASN k 39 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N GLN k 52 " --> pdb=" O LYS k 48 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N GLU k 53 " --> pdb=" O LEU k 49 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N THR k 54 " --> pdb=" O SER k 50 " (cutoff:3.500A) Processing helix chain 'k' and resid 61 through 78 removed outlier: 3.533A pdb=" N LYS k 72 " --> pdb=" O LYS k 68 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N GLN k 73 " --> pdb=" O GLN k 69 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N VAL k 74 " --> pdb=" O VAL k 70 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N TYR k 78 " --> pdb=" O VAL k 74 " (cutoff:3.500A) Processing helix chain 'k' and resid 81 through 97 removed outlier: 3.785A pdb=" N GLN k 85 " --> pdb=" O PRO k 81 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N GLY k 86 " --> pdb=" O PRO k 82 " (cutoff:3.500A) removed outlier: 4.773A pdb=" N LEU k 87 " --> pdb=" O THR k 83 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N TYR k 91 " --> pdb=" O LEU k 87 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N ALA k 92 " --> pdb=" O LEU k 88 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N GLU k 93 " --> pdb=" O MET k 89 " (cutoff:3.500A) Processing helix chain 'k' and resid 107 through 117 removed outlier: 3.655A pdb=" N MET k 111 " --> pdb=" O SER k 107 " (cutoff:3.500A) Processing helix chain 'k' and resid 150 through 165 Processing helix chain 'l' and resid 15 through 33 removed outlier: 4.820A pdb=" N ASN l 30 " --> pdb=" O GLY l 26 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N TYR l 31 " --> pdb=" O ILE l 27 " (cutoff:3.500A) Processing helix chain 'l' and resid 33 through 72 removed outlier: 3.631A pdb=" N VAL l 41 " --> pdb=" O ALA l 37 " (cutoff:3.500A) removed outlier: 4.466A pdb=" N GLU l 42 " --> pdb=" O LYS l 38 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N GLN l 43 " --> pdb=" O GLU l 39 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ASN l 47 " --> pdb=" O GLN l 43 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N TYR l 48 " --> pdb=" O ALA l 44 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VAL l 53 " --> pdb=" O GLU l 49 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N ASN l 54 " --> pdb=" O LYS l 50 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ILE l 55 " --> pdb=" O VAL l 51 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N THR l 57 " --> pdb=" O VAL l 53 " (cutoff:3.500A) removed outlier: 5.298A pdb=" N LYS l 58 " --> pdb=" O ASN l 54 " (cutoff:3.500A) removed outlier: 4.893A pdb=" N THR l 65 " --> pdb=" O ASN l 61 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N THR l 66 " --> pdb=" O GLN l 62 " (cutoff:3.500A) Processing helix chain 'l' and resid 76 through 89 removed outlier: 4.021A pdb=" N GLN l 81 " --> pdb=" O PHE l 77 " (cutoff:3.500A) removed outlier: 4.945A pdb=" N ILE l 82 " --> pdb=" O PRO l 78 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N ILE l 83 " --> pdb=" O LEU l 79 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N ASN l 84 " --> pdb=" O TRP l 80 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N ILE l 87 " --> pdb=" O ILE l 83 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N TYR l 88 " --> pdb=" O ASN l 84 " (cutoff:3.500A) Processing helix chain 'l' and resid 97 through 107 removed outlier: 4.205A pdb=" N ALA l 107 " --> pdb=" O ALA l 103 " (cutoff:3.500A) Processing helix chain 'l' and resid 111 through 130 removed outlier: 3.958A pdb=" N VAL l 115 " --> pdb=" O GLN l 111 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLY l 123 " --> pdb=" O LEU l 119 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ASN l 124 " --> pdb=" O ALA l 120 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA l 125 " --> pdb=" O GLU l 121 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLY l 128 " --> pdb=" O ASN l 124 " (cutoff:3.500A) Processing helix chain 'l' and resid 130 through 138 removed outlier: 3.893A pdb=" N ALA l 134 " --> pdb=" O VAL l 130 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N GLN l 135 " --> pdb=" O PRO l 131 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N GLU l 136 " --> pdb=" O ALA l 132 " (cutoff:3.500A) Processing helix chain 'l' and resid 146 through 158 removed outlier: 4.636A pdb=" N ASP l 152 " --> pdb=" O ILE l 148 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N ASP l 153 " --> pdb=" O SER l 149 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N ILE l 154 " --> pdb=" O VAL l 150 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N VAL l 155 " --> pdb=" O VAL l 151 " (cutoff:3.500A) Processing helix chain 'l' and resid 190 through 200 removed outlier: 3.614A pdb=" N TYR l 194 " --> pdb=" O MET l 190 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ALA l 196 " --> pdb=" O SER l 192 " (cutoff:3.500A) Processing helix chain 'o' and resid 10 through 19 removed outlier: 3.951A pdb=" N LEU o 14 " --> pdb=" O GLN o 10 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LYS o 19 " --> pdb=" O ARG o 15 " (cutoff:3.500A) Processing helix chain 'o' and resid 19 through 29 removed outlier: 4.562A pdb=" N MET o 23 " --> pdb=" O LYS o 19 " (cutoff:3.500A) Processing helix chain 'o' and resid 33 through 38 removed outlier: 3.933A pdb=" N GLY o 38 " --> pdb=" O LYS o 34 " (cutoff:3.500A) Processing helix chain 'o' and resid 39 through 60 removed outlier: 3.844A pdb=" N ALA o 43 " --> pdb=" O ASN o 39 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N GLN o 52 " --> pdb=" O LYS o 48 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N GLU o 53 " --> pdb=" O LEU o 49 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N THR o 54 " --> pdb=" O SER o 50 " (cutoff:3.500A) Processing helix chain 'o' and resid 61 through 78 removed outlier: 3.533A pdb=" N LYS o 72 " --> pdb=" O LYS o 68 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N GLN o 73 " --> pdb=" O GLN o 69 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N VAL o 74 " --> pdb=" O VAL o 70 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N TYR o 78 " --> pdb=" O VAL o 74 " (cutoff:3.500A) Processing helix chain 'o' and resid 81 through 97 removed outlier: 3.786A pdb=" N GLN o 85 " --> pdb=" O PRO o 81 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N GLY o 86 " --> pdb=" O PRO o 82 " (cutoff:3.500A) removed outlier: 4.773A pdb=" N LEU o 87 " --> pdb=" O THR o 83 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N TYR o 91 " --> pdb=" O LEU o 87 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N ALA o 92 " --> pdb=" O LEU o 88 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N GLU o 93 " --> pdb=" O MET o 89 " (cutoff:3.500A) Processing helix chain 'o' and resid 107 through 117 removed outlier: 3.655A pdb=" N MET o 111 " --> pdb=" O SER o 107 " (cutoff:3.500A) Processing helix chain 'o' and resid 150 through 165 Processing helix chain 'p' and resid 15 through 33 removed outlier: 4.820A pdb=" N ASN p 30 " --> pdb=" O GLY p 26 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N TYR p 31 " --> pdb=" O ILE p 27 " (cutoff:3.500A) Processing helix chain 'p' and resid 33 through 72 removed outlier: 3.632A pdb=" N VAL p 41 " --> pdb=" O ALA p 37 " (cutoff:3.500A) removed outlier: 4.466A pdb=" N GLU p 42 " --> pdb=" O LYS p 38 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N GLN p 43 " --> pdb=" O GLU p 39 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N ASN p 47 " --> pdb=" O GLN p 43 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N TYR p 48 " --> pdb=" O ALA p 44 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VAL p 53 " --> pdb=" O GLU p 49 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N ASN p 54 " --> pdb=" O LYS p 50 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ILE p 55 " --> pdb=" O VAL p 51 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N THR p 57 " --> pdb=" O VAL p 53 " (cutoff:3.500A) removed outlier: 5.298A pdb=" N LYS p 58 " --> pdb=" O ASN p 54 " (cutoff:3.500A) removed outlier: 4.893A pdb=" N THR p 65 " --> pdb=" O ASN p 61 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N THR p 66 " --> pdb=" O GLN p 62 " (cutoff:3.500A) Processing helix chain 'p' and resid 76 through 89 removed outlier: 4.021A pdb=" N GLN p 81 " --> pdb=" O PHE p 77 " (cutoff:3.500A) removed outlier: 4.946A pdb=" N ILE p 82 " --> pdb=" O PRO p 78 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N ILE p 83 " --> pdb=" O LEU p 79 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N ASN p 84 " --> pdb=" O TRP p 80 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N ILE p 87 " --> pdb=" O ILE p 83 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N TYR p 88 " --> pdb=" O ASN p 84 " (cutoff:3.500A) Processing helix chain 'p' and resid 97 through 107 removed outlier: 4.205A pdb=" N ALA p 107 " --> pdb=" O ALA p 103 " (cutoff:3.500A) Processing helix chain 'p' and resid 111 through 130 removed outlier: 3.958A pdb=" N VAL p 115 " --> pdb=" O GLN p 111 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLY p 123 " --> pdb=" O LEU p 119 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ASN p 124 " --> pdb=" O ALA p 120 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA p 125 " --> pdb=" O GLU p 121 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLY p 128 " --> pdb=" O ASN p 124 " (cutoff:3.500A) Processing helix chain 'p' and resid 130 through 138 removed outlier: 3.892A pdb=" N ALA p 134 " --> pdb=" O VAL p 130 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N GLN p 135 " --> pdb=" O PRO p 131 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N GLU p 136 " --> pdb=" O ALA p 132 " (cutoff:3.500A) Processing helix chain 'p' and resid 146 through 158 removed outlier: 4.637A pdb=" N ASP p 152 " --> pdb=" O ILE p 148 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N ASP p 153 " --> pdb=" O SER p 149 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N ILE p 154 " --> pdb=" O VAL p 150 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N VAL p 155 " --> pdb=" O VAL p 151 " (cutoff:3.500A) Processing helix chain 'p' and resid 190 through 200 removed outlier: 3.614A pdb=" N TYR p 194 " --> pdb=" O MET p 190 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ALA p 196 " --> pdb=" O SER p 192 " (cutoff:3.500A) Processing helix chain 's' and resid 10 through 19 removed outlier: 3.951A pdb=" N LEU s 14 " --> pdb=" O GLN s 10 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LYS s 19 " --> pdb=" O ARG s 15 " (cutoff:3.500A) Processing helix chain 's' and resid 19 through 29 removed outlier: 4.562A pdb=" N MET s 23 " --> pdb=" O LYS s 19 " (cutoff:3.500A) Processing helix chain 's' and resid 33 through 38 removed outlier: 3.933A pdb=" N GLY s 38 " --> pdb=" O LYS s 34 " (cutoff:3.500A) Processing helix chain 's' and resid 39 through 60 removed outlier: 3.844A pdb=" N ALA s 43 " --> pdb=" O ASN s 39 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N GLN s 52 " --> pdb=" O LYS s 48 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N GLU s 53 " --> pdb=" O LEU s 49 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N THR s 54 " --> pdb=" O SER s 50 " (cutoff:3.500A) Processing helix chain 's' and resid 61 through 78 removed outlier: 3.534A pdb=" N LYS s 72 " --> pdb=" O LYS s 68 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N GLN s 73 " --> pdb=" O GLN s 69 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N VAL s 74 " --> pdb=" O VAL s 70 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N TYR s 78 " --> pdb=" O VAL s 74 " (cutoff:3.500A) Processing helix chain 's' and resid 81 through 97 removed outlier: 3.786A pdb=" N GLN s 85 " --> pdb=" O PRO s 81 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N GLY s 86 " --> pdb=" O PRO s 82 " (cutoff:3.500A) removed outlier: 4.773A pdb=" N LEU s 87 " --> pdb=" O THR s 83 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N TYR s 91 " --> pdb=" O LEU s 87 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N ALA s 92 " --> pdb=" O LEU s 88 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N GLU s 93 " --> pdb=" O MET s 89 " (cutoff:3.500A) Processing helix chain 's' and resid 107 through 117 removed outlier: 3.655A pdb=" N MET s 111 " --> pdb=" O SER s 107 " (cutoff:3.500A) Processing helix chain 's' and resid 150 through 165 Processing helix chain 't' and resid 15 through 33 removed outlier: 4.819A pdb=" N ASN t 30 " --> pdb=" O GLY t 26 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N TYR t 31 " --> pdb=" O ILE t 27 " (cutoff:3.500A) Processing helix chain 't' and resid 33 through 72 removed outlier: 3.631A pdb=" N VAL t 41 " --> pdb=" O ALA t 37 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N GLU t 42 " --> pdb=" O LYS t 38 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N GLN t 43 " --> pdb=" O GLU t 39 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ASN t 47 " --> pdb=" O GLN t 43 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N TYR t 48 " --> pdb=" O ALA t 44 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VAL t 53 " --> pdb=" O GLU t 49 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N ASN t 54 " --> pdb=" O LYS t 50 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ILE t 55 " --> pdb=" O VAL t 51 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N THR t 57 " --> pdb=" O VAL t 53 " (cutoff:3.500A) removed outlier: 5.298A pdb=" N LYS t 58 " --> pdb=" O ASN t 54 " (cutoff:3.500A) removed outlier: 4.892A pdb=" N THR t 65 " --> pdb=" O ASN t 61 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N THR t 66 " --> pdb=" O GLN t 62 " (cutoff:3.500A) Processing helix chain 't' and resid 76 through 89 removed outlier: 4.020A pdb=" N GLN t 81 " --> pdb=" O PHE t 77 " (cutoff:3.500A) removed outlier: 4.945A pdb=" N ILE t 82 " --> pdb=" O PRO t 78 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N ILE t 83 " --> pdb=" O LEU t 79 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N ASN t 84 " --> pdb=" O TRP t 80 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ILE t 87 " --> pdb=" O ILE t 83 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N TYR t 88 " --> pdb=" O ASN t 84 " (cutoff:3.500A) Processing helix chain 't' and resid 97 through 107 removed outlier: 4.205A pdb=" N ALA t 107 " --> pdb=" O ALA t 103 " (cutoff:3.500A) Processing helix chain 't' and resid 111 through 130 removed outlier: 3.958A pdb=" N VAL t 115 " --> pdb=" O GLN t 111 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLY t 123 " --> pdb=" O LEU t 119 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ASN t 124 " --> pdb=" O ALA t 120 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA t 125 " --> pdb=" O GLU t 121 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLY t 128 " --> pdb=" O ASN t 124 " (cutoff:3.500A) Processing helix chain 't' and resid 130 through 138 removed outlier: 3.893A pdb=" N ALA t 134 " --> pdb=" O VAL t 130 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N GLN t 135 " --> pdb=" O PRO t 131 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N GLU t 136 " --> pdb=" O ALA t 132 " (cutoff:3.500A) Processing helix chain 't' and resid 146 through 158 removed outlier: 4.636A pdb=" N ASP t 152 " --> pdb=" O ILE t 148 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N ASP t 153 " --> pdb=" O SER t 149 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N ILE t 154 " --> pdb=" O VAL t 150 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N VAL t 155 " --> pdb=" O VAL t 151 " (cutoff:3.500A) Processing helix chain 't' and resid 190 through 200 removed outlier: 3.614A pdb=" N TYR t 194 " --> pdb=" O MET t 190 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ALA t 196 " --> pdb=" O SER t 192 " (cutoff:3.500A) Processing helix chain 'w' and resid 10 through 19 removed outlier: 3.951A pdb=" N LEU w 14 " --> pdb=" O GLN w 10 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LYS w 19 " --> pdb=" O ARG w 15 " (cutoff:3.500A) Processing helix chain 'w' and resid 19 through 29 removed outlier: 4.562A pdb=" N MET w 23 " --> pdb=" O LYS w 19 " (cutoff:3.500A) Processing helix chain 'w' and resid 33 through 38 removed outlier: 3.933A pdb=" N GLY w 38 " --> pdb=" O LYS w 34 " (cutoff:3.500A) Processing helix chain 'w' and resid 39 through 60 removed outlier: 3.844A pdb=" N ALA w 43 " --> pdb=" O ASN w 39 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N GLN w 52 " --> pdb=" O LYS w 48 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N GLU w 53 " --> pdb=" O LEU w 49 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N THR w 54 " --> pdb=" O SER w 50 " (cutoff:3.500A) Processing helix chain 'w' and resid 61 through 78 removed outlier: 3.533A pdb=" N LYS w 72 " --> pdb=" O LYS w 68 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N GLN w 73 " --> pdb=" O GLN w 69 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N VAL w 74 " --> pdb=" O VAL w 70 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N TYR w 78 " --> pdb=" O VAL w 74 " (cutoff:3.500A) Processing helix chain 'w' and resid 81 through 97 removed outlier: 3.786A pdb=" N GLN w 85 " --> pdb=" O PRO w 81 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N GLY w 86 " --> pdb=" O PRO w 82 " (cutoff:3.500A) removed outlier: 4.772A pdb=" N LEU w 87 " --> pdb=" O THR w 83 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N TYR w 91 " --> pdb=" O LEU w 87 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N ALA w 92 " --> pdb=" O LEU w 88 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N GLU w 93 " --> pdb=" O MET w 89 " (cutoff:3.500A) Processing helix chain 'w' and resid 107 through 117 removed outlier: 3.655A pdb=" N MET w 111 " --> pdb=" O SER w 107 " (cutoff:3.500A) Processing helix chain 'w' and resid 150 through 165 Processing helix chain 'x' and resid 15 through 33 removed outlier: 4.820A pdb=" N ASN x 30 " --> pdb=" O GLY x 26 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N TYR x 31 " --> pdb=" O ILE x 27 " (cutoff:3.500A) Processing helix chain 'x' and resid 33 through 72 removed outlier: 3.632A pdb=" N VAL x 41 " --> pdb=" O ALA x 37 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N GLU x 42 " --> pdb=" O LYS x 38 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N GLN x 43 " --> pdb=" O GLU x 39 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N ASN x 47 " --> pdb=" O GLN x 43 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N TYR x 48 " --> pdb=" O ALA x 44 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VAL x 53 " --> pdb=" O GLU x 49 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N ASN x 54 " --> pdb=" O LYS x 50 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ILE x 55 " --> pdb=" O VAL x 51 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N THR x 57 " --> pdb=" O VAL x 53 " (cutoff:3.500A) removed outlier: 5.299A pdb=" N LYS x 58 " --> pdb=" O ASN x 54 " (cutoff:3.500A) removed outlier: 4.893A pdb=" N THR x 65 " --> pdb=" O ASN x 61 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N THR x 66 " --> pdb=" O GLN x 62 " (cutoff:3.500A) Processing helix chain 'x' and resid 76 through 89 removed outlier: 4.021A pdb=" N GLN x 81 " --> pdb=" O PHE x 77 " (cutoff:3.500A) removed outlier: 4.946A pdb=" N ILE x 82 " --> pdb=" O PRO x 78 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N ILE x 83 " --> pdb=" O LEU x 79 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N ASN x 84 " --> pdb=" O TRP x 80 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N ILE x 87 " --> pdb=" O ILE x 83 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N TYR x 88 " --> pdb=" O ASN x 84 " (cutoff:3.500A) Processing helix chain 'x' and resid 97 through 107 removed outlier: 4.204A pdb=" N ALA x 107 " --> pdb=" O ALA x 103 " (cutoff:3.500A) Processing helix chain 'x' and resid 111 through 130 removed outlier: 3.958A pdb=" N VAL x 115 " --> pdb=" O GLN x 111 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLY x 123 " --> pdb=" O LEU x 119 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ASN x 124 " --> pdb=" O ALA x 120 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA x 125 " --> pdb=" O GLU x 121 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLY x 128 " --> pdb=" O ASN x 124 " (cutoff:3.500A) Processing helix chain 'x' and resid 130 through 138 removed outlier: 3.892A pdb=" N ALA x 134 " --> pdb=" O VAL x 130 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N GLN x 135 " --> pdb=" O PRO x 131 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N GLU x 136 " --> pdb=" O ALA x 132 " (cutoff:3.500A) Processing helix chain 'x' and resid 146 through 158 removed outlier: 4.636A pdb=" N ASP x 152 " --> pdb=" O ILE x 148 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N ASP x 153 " --> pdb=" O SER x 149 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N ILE x 154 " --> pdb=" O VAL x 150 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N VAL x 155 " --> pdb=" O VAL x 151 " (cutoff:3.500A) Processing helix chain 'x' and resid 190 through 200 removed outlier: 3.614A pdb=" N TYR x 194 " --> pdb=" O MET x 190 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ALA x 196 " --> pdb=" O SER x 192 " (cutoff:3.500A) Processing helix chain 'AA' and resid 10 through 19 removed outlier: 3.951A pdb=" N LEUAA 14 " --> pdb=" O GLNAA 10 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LYSAA 19 " --> pdb=" O ARGAA 15 " (cutoff:3.500A) Processing helix chain 'AA' and resid 19 through 29 removed outlier: 4.562A pdb=" N METAA 23 " --> pdb=" O LYSAA 19 " (cutoff:3.500A) Processing helix chain 'AA' and resid 33 through 38 removed outlier: 3.933A pdb=" N GLYAA 38 " --> pdb=" O LYSAA 34 " (cutoff:3.500A) Processing helix chain 'AA' and resid 39 through 60 removed outlier: 3.843A pdb=" N ALAAA 43 " --> pdb=" O ASNAA 39 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N GLNAA 52 " --> pdb=" O LYSAA 48 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N GLUAA 53 " --> pdb=" O LEUAA 49 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N THRAA 54 " --> pdb=" O SERAA 50 " (cutoff:3.500A) Processing helix chain 'AA' and resid 61 through 78 removed outlier: 3.534A pdb=" N LYSAA 72 " --> pdb=" O LYSAA 68 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N GLNAA 73 " --> pdb=" O GLNAA 69 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N VALAA 74 " --> pdb=" O VALAA 70 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N TYRAA 78 " --> pdb=" O VALAA 74 " (cutoff:3.500A) Processing helix chain 'AA' and resid 81 through 97 removed outlier: 3.786A pdb=" N GLNAA 85 " --> pdb=" O PROAA 81 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N GLYAA 86 " --> pdb=" O PROAA 82 " (cutoff:3.500A) removed outlier: 4.773A pdb=" N LEUAA 87 " --> pdb=" O THRAA 83 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N TYRAA 91 " --> pdb=" O LEUAA 87 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N ALAAA 92 " --> pdb=" O LEUAA 88 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N GLUAA 93 " --> pdb=" O METAA 89 " (cutoff:3.500A) Processing helix chain 'AA' and resid 107 through 117 removed outlier: 3.655A pdb=" N METAA 111 " --> pdb=" O SERAA 107 " (cutoff:3.500A) Processing helix chain 'AA' and resid 150 through 165 Processing helix chain 'AB' and resid 15 through 33 removed outlier: 4.820A pdb=" N ASNAB 30 " --> pdb=" O GLYAB 26 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N TYRAB 31 " --> pdb=" O ILEAB 27 " (cutoff:3.500A) Processing helix chain 'AB' and resid 33 through 72 removed outlier: 3.631A pdb=" N VALAB 41 " --> pdb=" O ALAAB 37 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N GLUAB 42 " --> pdb=" O LYSAB 38 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N GLNAB 43 " --> pdb=" O GLUAB 39 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ASNAB 47 " --> pdb=" O GLNAB 43 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N TYRAB 48 " --> pdb=" O ALAAB 44 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VALAB 53 " --> pdb=" O GLUAB 49 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N ASNAB 54 " --> pdb=" O LYSAB 50 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ILEAB 55 " --> pdb=" O VALAB 51 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N THRAB 57 " --> pdb=" O VALAB 53 " (cutoff:3.500A) removed outlier: 5.299A pdb=" N LYSAB 58 " --> pdb=" O ASNAB 54 " (cutoff:3.500A) removed outlier: 4.893A pdb=" N THRAB 65 " --> pdb=" O ASNAB 61 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N THRAB 66 " --> pdb=" O GLNAB 62 " (cutoff:3.500A) Processing helix chain 'AB' and resid 76 through 89 removed outlier: 4.020A pdb=" N GLNAB 81 " --> pdb=" O PHEAB 77 " (cutoff:3.500A) removed outlier: 4.945A pdb=" N ILEAB 82 " --> pdb=" O PROAB 78 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N ILEAB 83 " --> pdb=" O LEUAB 79 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N ASNAB 84 " --> pdb=" O TRPAB 80 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N ILEAB 87 " --> pdb=" O ILEAB 83 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N TYRAB 88 " --> pdb=" O ASNAB 84 " (cutoff:3.500A) Processing helix chain 'AB' and resid 97 through 107 removed outlier: 4.204A pdb=" N ALAAB 107 " --> pdb=" O ALAAB 103 " (cutoff:3.500A) Processing helix chain 'AB' and resid 111 through 130 removed outlier: 3.957A pdb=" N VALAB 115 " --> pdb=" O GLNAB 111 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLYAB 123 " --> pdb=" O LEUAB 119 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ASNAB 124 " --> pdb=" O ALAAB 120 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALAAB 125 " --> pdb=" O GLUAB 121 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLYAB 128 " --> pdb=" O ASNAB 124 " (cutoff:3.500A) Processing helix chain 'AB' and resid 130 through 138 removed outlier: 3.892A pdb=" N ALAAB 134 " --> pdb=" O VALAB 130 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N GLNAB 135 " --> pdb=" O PROAB 131 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N GLUAB 136 " --> pdb=" O ALAAB 132 " (cutoff:3.500A) Processing helix chain 'AB' and resid 146 through 158 removed outlier: 4.636A pdb=" N ASPAB 152 " --> pdb=" O ILEAB 148 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ASPAB 153 " --> pdb=" O SERAB 149 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N ILEAB 154 " --> pdb=" O VALAB 150 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N VALAB 155 " --> pdb=" O VALAB 151 " (cutoff:3.500A) Processing helix chain 'AB' and resid 190 through 200 removed outlier: 3.614A pdb=" N TYRAB 194 " --> pdb=" O METAB 190 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ALAAB 196 " --> pdb=" O SERAB 192 " (cutoff:3.500A) Processing helix chain 'AE' and resid 10 through 19 removed outlier: 3.951A pdb=" N LEUAE 14 " --> pdb=" O GLNAE 10 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LYSAE 19 " --> pdb=" O ARGAE 15 " (cutoff:3.500A) Processing helix chain 'AE' and resid 19 through 29 removed outlier: 4.562A pdb=" N METAE 23 " --> pdb=" O LYSAE 19 " (cutoff:3.500A) Processing helix chain 'AE' and resid 33 through 38 removed outlier: 3.933A pdb=" N GLYAE 38 " --> pdb=" O LYSAE 34 " (cutoff:3.500A) Processing helix chain 'AE' and resid 39 through 60 removed outlier: 3.843A pdb=" N ALAAE 43 " --> pdb=" O ASNAE 39 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N GLNAE 52 " --> pdb=" O LYSAE 48 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N GLUAE 53 " --> pdb=" O LEUAE 49 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N THRAE 54 " --> pdb=" O SERAE 50 " (cutoff:3.500A) Processing helix chain 'AE' and resid 61 through 78 removed outlier: 3.533A pdb=" N LYSAE 72 " --> pdb=" O LYSAE 68 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N GLNAE 73 " --> pdb=" O GLNAE 69 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N VALAE 74 " --> pdb=" O VALAE 70 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N TYRAE 78 " --> pdb=" O VALAE 74 " (cutoff:3.500A) Processing helix chain 'AE' and resid 81 through 97 removed outlier: 3.786A pdb=" N GLNAE 85 " --> pdb=" O PROAE 81 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N GLYAE 86 " --> pdb=" O PROAE 82 " (cutoff:3.500A) removed outlier: 4.773A pdb=" N LEUAE 87 " --> pdb=" O THRAE 83 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N TYRAE 91 " --> pdb=" O LEUAE 87 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N ALAAE 92 " --> pdb=" O LEUAE 88 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N GLUAE 93 " --> pdb=" O METAE 89 " (cutoff:3.500A) Processing helix chain 'AE' and resid 107 through 117 removed outlier: 3.655A pdb=" N METAE 111 " --> pdb=" O SERAE 107 " (cutoff:3.500A) Processing helix chain 'AE' and resid 150 through 165 Processing helix chain 'AF' and resid 15 through 33 removed outlier: 4.820A pdb=" N ASNAF 30 " --> pdb=" O GLYAF 26 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N TYRAF 31 " --> pdb=" O ILEAF 27 " (cutoff:3.500A) Processing helix chain 'AF' and resid 33 through 72 removed outlier: 3.631A pdb=" N VALAF 41 " --> pdb=" O ALAAF 37 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N GLUAF 42 " --> pdb=" O LYSAF 38 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N GLNAF 43 " --> pdb=" O GLUAF 39 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N ASNAF 47 " --> pdb=" O GLNAF 43 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N TYRAF 48 " --> pdb=" O ALAAF 44 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N VALAF 53 " --> pdb=" O GLUAF 49 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N ASNAF 54 " --> pdb=" O LYSAF 50 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ILEAF 55 " --> pdb=" O VALAF 51 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N THRAF 57 " --> pdb=" O VALAF 53 " (cutoff:3.500A) removed outlier: 5.299A pdb=" N LYSAF 58 " --> pdb=" O ASNAF 54 " (cutoff:3.500A) removed outlier: 4.893A pdb=" N THRAF 65 " --> pdb=" O ASNAF 61 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N THRAF 66 " --> pdb=" O GLNAF 62 " (cutoff:3.500A) Processing helix chain 'AF' and resid 76 through 89 removed outlier: 4.020A pdb=" N GLNAF 81 " --> pdb=" O PHEAF 77 " (cutoff:3.500A) removed outlier: 4.945A pdb=" N ILEAF 82 " --> pdb=" O PROAF 78 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N ILEAF 83 " --> pdb=" O LEUAF 79 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N ASNAF 84 " --> pdb=" O TRPAF 80 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N ILEAF 87 " --> pdb=" O ILEAF 83 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N TYRAF 88 " --> pdb=" O ASNAF 84 " (cutoff:3.500A) Processing helix chain 'AF' and resid 97 through 107 removed outlier: 4.203A pdb=" N ALAAF 107 " --> pdb=" O ALAAF 103 " (cutoff:3.500A) Processing helix chain 'AF' and resid 111 through 130 removed outlier: 3.957A pdb=" N VALAF 115 " --> pdb=" O GLNAF 111 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLYAF 123 " --> pdb=" O LEUAF 119 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ASNAF 124 " --> pdb=" O ALAAF 120 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALAAF 125 " --> pdb=" O GLUAF 121 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLYAF 128 " --> pdb=" O ASNAF 124 " (cutoff:3.500A) Processing helix chain 'AF' and resid 130 through 138 removed outlier: 3.892A pdb=" N ALAAF 134 " --> pdb=" O VALAF 130 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N GLNAF 135 " --> pdb=" O PROAF 131 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N GLUAF 136 " --> pdb=" O ALAAF 132 " (cutoff:3.500A) Processing helix chain 'AF' and resid 146 through 158 removed outlier: 4.636A pdb=" N ASPAF 152 " --> pdb=" O ILEAF 148 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N ASPAF 153 " --> pdb=" O SERAF 149 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N ILEAF 154 " --> pdb=" O VALAF 150 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N VALAF 155 " --> pdb=" O VALAF 151 " (cutoff:3.500A) Processing helix chain 'AF' and resid 190 through 200 removed outlier: 3.614A pdb=" N TYRAF 194 " --> pdb=" O METAF 190 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ALAAF 196 " --> pdb=" O SERAF 192 " (cutoff:3.500A) Processing helix chain 'AI' and resid 10 through 19 removed outlier: 3.951A pdb=" N LEUAI 14 " --> pdb=" O GLNAI 10 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LYSAI 19 " --> pdb=" O ARGAI 15 " (cutoff:3.500A) Processing helix chain 'AI' and resid 19 through 29 removed outlier: 4.562A pdb=" N METAI 23 " --> pdb=" O LYSAI 19 " (cutoff:3.500A) Processing helix chain 'AI' and resid 33 through 38 removed outlier: 3.933A pdb=" N GLYAI 38 " --> pdb=" O LYSAI 34 " (cutoff:3.500A) Processing helix chain 'AI' and resid 39 through 60 removed outlier: 3.843A pdb=" N ALAAI 43 " --> pdb=" O ASNAI 39 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N GLNAI 52 " --> pdb=" O LYSAI 48 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N GLUAI 53 " --> pdb=" O LEUAI 49 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N THRAI 54 " --> pdb=" O SERAI 50 " (cutoff:3.500A) Processing helix chain 'AI' and resid 61 through 78 removed outlier: 3.533A pdb=" N LYSAI 72 " --> pdb=" O LYSAI 68 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N GLNAI 73 " --> pdb=" O GLNAI 69 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N VALAI 74 " --> pdb=" O VALAI 70 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N TYRAI 78 " --> pdb=" O VALAI 74 " (cutoff:3.500A) Processing helix chain 'AI' and resid 81 through 97 removed outlier: 3.785A pdb=" N GLNAI 85 " --> pdb=" O PROAI 81 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N GLYAI 86 " --> pdb=" O PROAI 82 " (cutoff:3.500A) removed outlier: 4.772A pdb=" N LEUAI 87 " --> pdb=" O THRAI 83 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N TYRAI 91 " --> pdb=" O LEUAI 87 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N ALAAI 92 " --> pdb=" O LEUAI 88 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N GLUAI 93 " --> pdb=" O METAI 89 " (cutoff:3.500A) Processing helix chain 'AI' and resid 107 through 117 removed outlier: 3.655A pdb=" N METAI 111 " --> pdb=" O SERAI 107 " (cutoff:3.500A) Processing helix chain 'AI' and resid 150 through 165 Processing helix chain 'AJ' and resid 15 through 33 removed outlier: 4.819A pdb=" N ASNAJ 30 " --> pdb=" O GLYAJ 26 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N TYRAJ 31 " --> pdb=" O ILEAJ 27 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 33 through 72 removed outlier: 3.631A pdb=" N VALAJ 41 " --> pdb=" O ALAAJ 37 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N GLUAJ 42 " --> pdb=" O LYSAJ 38 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N GLNAJ 43 " --> pdb=" O GLUAJ 39 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ASNAJ 47 " --> pdb=" O GLNAJ 43 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N TYRAJ 48 " --> pdb=" O ALAAJ 44 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VALAJ 53 " --> pdb=" O GLUAJ 49 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N ASNAJ 54 " --> pdb=" O LYSAJ 50 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ILEAJ 55 " --> pdb=" O VALAJ 51 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N THRAJ 57 " --> pdb=" O VALAJ 53 " (cutoff:3.500A) removed outlier: 5.298A pdb=" N LYSAJ 58 " --> pdb=" O ASNAJ 54 " (cutoff:3.500A) removed outlier: 4.894A pdb=" N THRAJ 65 " --> pdb=" O ASNAJ 61 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N THRAJ 66 " --> pdb=" O GLNAJ 62 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 76 through 89 removed outlier: 4.021A pdb=" N GLNAJ 81 " --> pdb=" O PHEAJ 77 " (cutoff:3.500A) removed outlier: 4.946A pdb=" N ILEAJ 82 " --> pdb=" O PROAJ 78 " (cutoff:3.500A) removed outlier: 4.158A pdb=" N ILEAJ 83 " --> pdb=" O LEUAJ 79 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N ASNAJ 84 " --> pdb=" O TRPAJ 80 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N ILEAJ 87 " --> pdb=" O ILEAJ 83 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N TYRAJ 88 " --> pdb=" O ASNAJ 84 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 97 through 107 removed outlier: 4.204A pdb=" N ALAAJ 107 " --> pdb=" O ALAAJ 103 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 111 through 130 removed outlier: 3.957A pdb=" N VALAJ 115 " --> pdb=" O GLNAJ 111 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLYAJ 123 " --> pdb=" O LEUAJ 119 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ASNAJ 124 " --> pdb=" O ALAAJ 120 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALAAJ 125 " --> pdb=" O GLUAJ 121 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N GLYAJ 128 " --> pdb=" O ASNAJ 124 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 130 through 138 removed outlier: 3.893A pdb=" N ALAAJ 134 " --> pdb=" O VALAJ 130 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N GLNAJ 135 " --> pdb=" O PROAJ 131 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N GLUAJ 136 " --> pdb=" O ALAAJ 132 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 146 through 158 removed outlier: 4.636A pdb=" N ASPAJ 152 " --> pdb=" O ILEAJ 148 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N ASPAJ 153 " --> pdb=" O SERAJ 149 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N ILEAJ 154 " --> pdb=" O VALAJ 150 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N VALAJ 155 " --> pdb=" O VALAJ 151 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 190 through 200 removed outlier: 3.614A pdb=" N TYRAJ 194 " --> pdb=" O METAJ 190 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ALAAJ 196 " --> pdb=" O SERAJ 192 " (cutoff:3.500A) Processing helix chain 'AM' and resid 10 through 19 removed outlier: 3.950A pdb=" N LEUAM 14 " --> pdb=" O GLNAM 10 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LYSAM 19 " --> pdb=" O ARGAM 15 " (cutoff:3.500A) Processing helix chain 'AM' and resid 19 through 29 removed outlier: 4.562A pdb=" N METAM 23 " --> pdb=" O LYSAM 19 " (cutoff:3.500A) Processing helix chain 'AM' and resid 33 through 38 removed outlier: 3.933A pdb=" N GLYAM 38 " --> pdb=" O LYSAM 34 " (cutoff:3.500A) Processing helix chain 'AM' and resid 39 through 60 removed outlier: 3.843A pdb=" N ALAAM 43 " --> pdb=" O ASNAM 39 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N GLNAM 52 " --> pdb=" O LYSAM 48 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N GLUAM 53 " --> pdb=" O LEUAM 49 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N THRAM 54 " --> pdb=" O SERAM 50 " (cutoff:3.500A) Processing helix chain 'AM' and resid 61 through 78 removed outlier: 3.533A pdb=" N LYSAM 72 " --> pdb=" O LYSAM 68 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N GLNAM 73 " --> pdb=" O GLNAM 69 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N VALAM 74 " --> pdb=" O VALAM 70 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N TYRAM 78 " --> pdb=" O VALAM 74 " (cutoff:3.500A) Processing helix chain 'AM' and resid 81 through 97 removed outlier: 3.785A pdb=" N GLNAM 85 " --> pdb=" O PROAM 81 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N GLYAM 86 " --> pdb=" O PROAM 82 " (cutoff:3.500A) removed outlier: 4.773A pdb=" N LEUAM 87 " --> pdb=" O THRAM 83 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N TYRAM 91 " --> pdb=" O LEUAM 87 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N ALAAM 92 " --> pdb=" O LEUAM 88 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N GLUAM 93 " --> pdb=" O METAM 89 " (cutoff:3.500A) Processing helix chain 'AM' and resid 107 through 117 removed outlier: 3.656A pdb=" N METAM 111 " --> pdb=" O SERAM 107 " (cutoff:3.500A) Processing helix chain 'AM' and resid 150 through 165 Processing helix chain 'AN' and resid 15 through 33 removed outlier: 4.820A pdb=" N ASNAN 30 " --> pdb=" O GLYAN 26 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N TYRAN 31 " --> pdb=" O ILEAN 27 " (cutoff:3.500A) Processing helix chain 'AN' and resid 33 through 72 removed outlier: 3.631A pdb=" N VALAN 41 " --> pdb=" O ALAAN 37 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N GLUAN 42 " --> pdb=" O LYSAN 38 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N GLNAN 43 " --> pdb=" O GLUAN 39 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ASNAN 47 " --> pdb=" O GLNAN 43 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N TYRAN 48 " --> pdb=" O ALAAN 44 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N VALAN 53 " --> pdb=" O GLUAN 49 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N ASNAN 54 " --> pdb=" O LYSAN 50 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ILEAN 55 " --> pdb=" O VALAN 51 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N THRAN 57 " --> pdb=" O VALAN 53 " (cutoff:3.500A) removed outlier: 5.298A pdb=" N LYSAN 58 " --> pdb=" O ASNAN 54 " (cutoff:3.500A) removed outlier: 4.893A pdb=" N THRAN 65 " --> pdb=" O ASNAN 61 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N THRAN 66 " --> pdb=" O GLNAN 62 " (cutoff:3.500A) Processing helix chain 'AN' and resid 76 through 89 removed outlier: 4.021A pdb=" N GLNAN 81 " --> pdb=" O PHEAN 77 " (cutoff:3.500A) removed outlier: 4.946A pdb=" N ILEAN 82 " --> pdb=" O PROAN 78 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N ILEAN 83 " --> pdb=" O LEUAN 79 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N ASNAN 84 " --> pdb=" O TRPAN 80 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ILEAN 87 " --> pdb=" O ILEAN 83 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N TYRAN 88 " --> pdb=" O ASNAN 84 " (cutoff:3.500A) Processing helix chain 'AN' and resid 97 through 107 removed outlier: 4.204A pdb=" N ALAAN 107 " --> pdb=" O ALAAN 103 " (cutoff:3.500A) Processing helix chain 'AN' and resid 111 through 130 removed outlier: 3.957A pdb=" N VALAN 115 " --> pdb=" O GLNAN 111 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLYAN 123 " --> pdb=" O LEUAN 119 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ASNAN 124 " --> pdb=" O ALAAN 120 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ALAAN 125 " --> pdb=" O GLUAN 121 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N GLYAN 128 " --> pdb=" O ASNAN 124 " (cutoff:3.500A) Processing helix chain 'AN' and resid 130 through 138 removed outlier: 3.892A pdb=" N ALAAN 134 " --> pdb=" O VALAN 130 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N GLNAN 135 " --> pdb=" O PROAN 131 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N GLUAN 136 " --> pdb=" O ALAAN 132 " (cutoff:3.500A) Processing helix chain 'AN' and resid 146 through 158 removed outlier: 4.636A pdb=" N ASPAN 152 " --> pdb=" O ILEAN 148 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N ASPAN 153 " --> pdb=" O SERAN 149 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N ILEAN 154 " --> pdb=" O VALAN 150 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N VALAN 155 " --> pdb=" O VALAN 151 " (cutoff:3.500A) Processing helix chain 'AN' and resid 190 through 200 removed outlier: 3.613A pdb=" N TYRAN 194 " --> pdb=" O METAN 190 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ALAAN 196 " --> pdb=" O SERAN 192 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 10 through 19 removed outlier: 3.951A pdb=" N LEUAQ 14 " --> pdb=" O GLNAQ 10 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LYSAQ 19 " --> pdb=" O ARGAQ 15 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 19 through 29 removed outlier: 4.562A pdb=" N METAQ 23 " --> pdb=" O LYSAQ 19 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 33 through 38 removed outlier: 3.933A pdb=" N GLYAQ 38 " --> pdb=" O LYSAQ 34 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 39 through 60 removed outlier: 3.843A pdb=" N ALAAQ 43 " --> pdb=" O ASNAQ 39 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N GLNAQ 52 " --> pdb=" O LYSAQ 48 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N GLUAQ 53 " --> pdb=" O LEUAQ 49 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N THRAQ 54 " --> pdb=" O SERAQ 50 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 61 through 78 removed outlier: 3.534A pdb=" N LYSAQ 72 " --> pdb=" O LYSAQ 68 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N GLNAQ 73 " --> pdb=" O GLNAQ 69 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N VALAQ 74 " --> pdb=" O VALAQ 70 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N TYRAQ 78 " --> pdb=" O VALAQ 74 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 81 through 97 removed outlier: 3.786A pdb=" N GLNAQ 85 " --> pdb=" O PROAQ 81 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N GLYAQ 86 " --> pdb=" O PROAQ 82 " (cutoff:3.500A) removed outlier: 4.773A pdb=" N LEUAQ 87 " --> pdb=" O THRAQ 83 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N TYRAQ 91 " --> pdb=" O LEUAQ 87 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N ALAAQ 92 " --> pdb=" O LEUAQ 88 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N GLUAQ 93 " --> pdb=" O METAQ 89 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 107 through 117 removed outlier: 3.655A pdb=" N METAQ 111 " --> pdb=" O SERAQ 107 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 150 through 165 Processing helix chain 'AR' and resid 15 through 33 removed outlier: 4.820A pdb=" N ASNAR 30 " --> pdb=" O GLYAR 26 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N TYRAR 31 " --> pdb=" O ILEAR 27 " (cutoff:3.500A) Processing helix chain 'AR' and resid 33 through 72 removed outlier: 3.632A pdb=" N VALAR 41 " --> pdb=" O ALAAR 37 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N GLUAR 42 " --> pdb=" O LYSAR 38 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N GLNAR 43 " --> pdb=" O GLUAR 39 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N ASNAR 47 " --> pdb=" O GLNAR 43 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N TYRAR 48 " --> pdb=" O ALAAR 44 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N VALAR 53 " --> pdb=" O GLUAR 49 " (cutoff:3.500A) removed outlier: 4.179A pdb=" N ASNAR 54 " --> pdb=" O LYSAR 50 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ILEAR 55 " --> pdb=" O VALAR 51 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N THRAR 57 " --> pdb=" O VALAR 53 " (cutoff:3.500A) removed outlier: 5.298A pdb=" N LYSAR 58 " --> pdb=" O ASNAR 54 " (cutoff:3.500A) removed outlier: 4.893A pdb=" N THRAR 65 " --> pdb=" O ASNAR 61 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N THRAR 66 " --> pdb=" O GLNAR 62 " (cutoff:3.500A) Processing helix chain 'AR' and resid 76 through 89 removed outlier: 4.020A pdb=" N GLNAR 81 " --> pdb=" O PHEAR 77 " (cutoff:3.500A) removed outlier: 4.946A pdb=" N ILEAR 82 " --> pdb=" O PROAR 78 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N ILEAR 83 " --> pdb=" O LEUAR 79 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N ASNAR 84 " --> pdb=" O TRPAR 80 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ILEAR 87 " --> pdb=" O ILEAR 83 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N TYRAR 88 " --> pdb=" O ASNAR 84 " (cutoff:3.500A) Processing helix chain 'AR' and resid 97 through 107 removed outlier: 4.204A pdb=" N ALAAR 107 " --> pdb=" O ALAAR 103 " (cutoff:3.500A) Processing helix chain 'AR' and resid 111 through 130 removed outlier: 3.958A pdb=" N VALAR 115 " --> pdb=" O GLNAR 111 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLYAR 123 " --> pdb=" O LEUAR 119 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ASNAR 124 " --> pdb=" O ALAAR 120 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALAAR 125 " --> pdb=" O GLUAR 121 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLYAR 128 " --> pdb=" O ASNAR 124 " (cutoff:3.500A) Processing helix chain 'AR' and resid 130 through 138 removed outlier: 3.892A pdb=" N ALAAR 134 " --> pdb=" O VALAR 130 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N GLNAR 135 " --> pdb=" O PROAR 131 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N GLUAR 136 " --> pdb=" O ALAAR 132 " (cutoff:3.500A) Processing helix chain 'AR' and resid 146 through 158 removed outlier: 4.637A pdb=" N ASPAR 152 " --> pdb=" O ILEAR 148 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N ASPAR 153 " --> pdb=" O SERAR 149 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N ILEAR 154 " --> pdb=" O VALAR 150 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N VALAR 155 " --> pdb=" O VALAR 151 " (cutoff:3.500A) Processing helix chain 'AR' and resid 190 through 200 removed outlier: 3.615A pdb=" N TYRAR 194 " --> pdb=" O METAR 190 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ALAAR 196 " --> pdb=" O SERAR 192 " (cutoff:3.500A) Processing helix chain 'AU' and resid 10 through 19 removed outlier: 3.951A pdb=" N LEUAU 14 " --> pdb=" O GLNAU 10 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LYSAU 19 " --> pdb=" O ARGAU 15 " (cutoff:3.500A) Processing helix chain 'AU' and resid 19 through 29 removed outlier: 4.562A pdb=" N METAU 23 " --> pdb=" O LYSAU 19 " (cutoff:3.500A) Processing helix chain 'AU' and resid 33 through 38 removed outlier: 3.933A pdb=" N GLYAU 38 " --> pdb=" O LYSAU 34 " (cutoff:3.500A) Processing helix chain 'AU' and resid 39 through 60 removed outlier: 3.844A pdb=" N ALAAU 43 " --> pdb=" O ASNAU 39 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N GLNAU 52 " --> pdb=" O LYSAU 48 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N GLUAU 53 " --> pdb=" O LEUAU 49 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N THRAU 54 " --> pdb=" O SERAU 50 " (cutoff:3.500A) Processing helix chain 'AU' and resid 61 through 78 removed outlier: 3.534A pdb=" N LYSAU 72 " --> pdb=" O LYSAU 68 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N GLNAU 73 " --> pdb=" O GLNAU 69 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N VALAU 74 " --> pdb=" O VALAU 70 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N TYRAU 78 " --> pdb=" O VALAU 74 " (cutoff:3.500A) Processing helix chain 'AU' and resid 81 through 97 removed outlier: 3.785A pdb=" N GLNAU 85 " --> pdb=" O PROAU 81 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N GLYAU 86 " --> pdb=" O PROAU 82 " (cutoff:3.500A) removed outlier: 4.773A pdb=" N LEUAU 87 " --> pdb=" O THRAU 83 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N TYRAU 91 " --> pdb=" O LEUAU 87 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N ALAAU 92 " --> pdb=" O LEUAU 88 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N GLUAU 93 " --> pdb=" O METAU 89 " (cutoff:3.500A) Processing helix chain 'AU' and resid 107 through 117 removed outlier: 3.656A pdb=" N METAU 111 " --> pdb=" O SERAU 107 " (cutoff:3.500A) Processing helix chain 'AU' and resid 150 through 165 Processing helix chain 'AV' and resid 15 through 33 removed outlier: 4.819A pdb=" N ASNAV 30 " --> pdb=" O GLYAV 26 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N TYRAV 31 " --> pdb=" O ILEAV 27 " (cutoff:3.500A) Processing helix chain 'AV' and resid 33 through 72 removed outlier: 3.632A pdb=" N VALAV 41 " --> pdb=" O ALAAV 37 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N GLUAV 42 " --> pdb=" O LYSAV 38 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N GLNAV 43 " --> pdb=" O GLUAV 39 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N ASNAV 47 " --> pdb=" O GLNAV 43 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N TYRAV 48 " --> pdb=" O ALAAV 44 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N VALAV 53 " --> pdb=" O GLUAV 49 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N ASNAV 54 " --> pdb=" O LYSAV 50 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ILEAV 55 " --> pdb=" O VALAV 51 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N THRAV 57 " --> pdb=" O VALAV 53 " (cutoff:3.500A) removed outlier: 5.299A pdb=" N LYSAV 58 " --> pdb=" O ASNAV 54 " (cutoff:3.500A) removed outlier: 4.893A pdb=" N THRAV 65 " --> pdb=" O ASNAV 61 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N THRAV 66 " --> pdb=" O GLNAV 62 " (cutoff:3.500A) Processing helix chain 'AV' and resid 76 through 89 removed outlier: 4.021A pdb=" N GLNAV 81 " --> pdb=" O PHEAV 77 " (cutoff:3.500A) removed outlier: 4.946A pdb=" N ILEAV 82 " --> pdb=" O PROAV 78 " (cutoff:3.500A) removed outlier: 4.158A pdb=" N ILEAV 83 " --> pdb=" O LEUAV 79 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N ASNAV 84 " --> pdb=" O TRPAV 80 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ILEAV 87 " --> pdb=" O ILEAV 83 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N TYRAV 88 " --> pdb=" O ASNAV 84 " (cutoff:3.500A) Processing helix chain 'AV' and resid 97 through 107 removed outlier: 4.204A pdb=" N ALAAV 107 " --> pdb=" O ALAAV 103 " (cutoff:3.500A) Processing helix chain 'AV' and resid 111 through 130 removed outlier: 3.958A pdb=" N VALAV 115 " --> pdb=" O GLNAV 111 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLYAV 123 " --> pdb=" O LEUAV 119 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ASNAV 124 " --> pdb=" O ALAAV 120 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALAAV 125 " --> pdb=" O GLUAV 121 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLYAV 128 " --> pdb=" O ASNAV 124 " (cutoff:3.500A) Processing helix chain 'AV' and resid 130 through 138 removed outlier: 3.893A pdb=" N ALAAV 134 " --> pdb=" O VALAV 130 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N GLNAV 135 " --> pdb=" O PROAV 131 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N GLUAV 136 " --> pdb=" O ALAAV 132 " (cutoff:3.500A) Processing helix chain 'AV' and resid 146 through 158 removed outlier: 4.637A pdb=" N ASPAV 152 " --> pdb=" O ILEAV 148 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N ASPAV 153 " --> pdb=" O SERAV 149 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N ILEAV 154 " --> pdb=" O VALAV 150 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N VALAV 155 " --> pdb=" O VALAV 151 " (cutoff:3.500A) Processing helix chain 'AV' and resid 190 through 200 removed outlier: 3.614A pdb=" N TYRAV 194 " --> pdb=" O METAV 190 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ALAAV 196 " --> pdb=" O SERAV 192 " (cutoff:3.500A) Processing helix chain 'AY' and resid 10 through 19 removed outlier: 3.951A pdb=" N LEUAY 14 " --> pdb=" O GLNAY 10 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LYSAY 19 " --> pdb=" O ARGAY 15 " (cutoff:3.500A) Processing helix chain 'AY' and resid 19 through 29 removed outlier: 4.562A pdb=" N METAY 23 " --> pdb=" O LYSAY 19 " (cutoff:3.500A) Processing helix chain 'AY' and resid 33 through 38 removed outlier: 3.934A pdb=" N GLYAY 38 " --> pdb=" O LYSAY 34 " (cutoff:3.500A) Processing helix chain 'AY' and resid 39 through 60 removed outlier: 3.843A pdb=" N ALAAY 43 " --> pdb=" O ASNAY 39 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N GLNAY 52 " --> pdb=" O LYSAY 48 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N GLUAY 53 " --> pdb=" O LEUAY 49 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N THRAY 54 " --> pdb=" O SERAY 50 " (cutoff:3.500A) Processing helix chain 'AY' and resid 61 through 78 removed outlier: 3.533A pdb=" N LYSAY 72 " --> pdb=" O LYSAY 68 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N GLNAY 73 " --> pdb=" O GLNAY 69 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N VALAY 74 " --> pdb=" O VALAY 70 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N TYRAY 78 " --> pdb=" O VALAY 74 " (cutoff:3.500A) Processing helix chain 'AY' and resid 81 through 97 removed outlier: 3.786A pdb=" N GLNAY 85 " --> pdb=" O PROAY 81 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N GLYAY 86 " --> pdb=" O PROAY 82 " (cutoff:3.500A) removed outlier: 4.772A pdb=" N LEUAY 87 " --> pdb=" O THRAY 83 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N TYRAY 91 " --> pdb=" O LEUAY 87 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N ALAAY 92 " --> pdb=" O LEUAY 88 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N GLUAY 93 " --> pdb=" O METAY 89 " (cutoff:3.500A) Processing helix chain 'AY' and resid 107 through 117 removed outlier: 3.654A pdb=" N METAY 111 " --> pdb=" O SERAY 107 " (cutoff:3.500A) Processing helix chain 'AY' and resid 150 through 165 Processing helix chain 'AZ' and resid 15 through 33 removed outlier: 4.820A pdb=" N ASNAZ 30 " --> pdb=" O GLYAZ 26 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N TYRAZ 31 " --> pdb=" O ILEAZ 27 " (cutoff:3.500A) Processing helix chain 'AZ' and resid 33 through 72 removed outlier: 3.631A pdb=" N VALAZ 41 " --> pdb=" O ALAAZ 37 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N GLUAZ 42 " --> pdb=" O LYSAZ 38 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N GLNAZ 43 " --> pdb=" O GLUAZ 39 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N ASNAZ 47 " --> pdb=" O GLNAZ 43 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N TYRAZ 48 " --> pdb=" O ALAAZ 44 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N VALAZ 53 " --> pdb=" O GLUAZ 49 " (cutoff:3.500A) removed outlier: 4.179A pdb=" N ASNAZ 54 " --> pdb=" O LYSAZ 50 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ILEAZ 55 " --> pdb=" O VALAZ 51 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N THRAZ 57 " --> pdb=" O VALAZ 53 " (cutoff:3.500A) removed outlier: 5.299A pdb=" N LYSAZ 58 " --> pdb=" O ASNAZ 54 " (cutoff:3.500A) removed outlier: 4.894A pdb=" N THRAZ 65 " --> pdb=" O ASNAZ 61 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N THRAZ 66 " --> pdb=" O GLNAZ 62 " (cutoff:3.500A) Processing helix chain 'AZ' and resid 76 through 89 removed outlier: 4.020A pdb=" N GLNAZ 81 " --> pdb=" O PHEAZ 77 " (cutoff:3.500A) removed outlier: 4.946A pdb=" N ILEAZ 82 " --> pdb=" O PROAZ 78 " (cutoff:3.500A) removed outlier: 4.158A pdb=" N ILEAZ 83 " --> pdb=" O LEUAZ 79 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N ASNAZ 84 " --> pdb=" O TRPAZ 80 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ILEAZ 87 " --> pdb=" O ILEAZ 83 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N TYRAZ 88 " --> pdb=" O ASNAZ 84 " (cutoff:3.500A) Processing helix chain 'AZ' and resid 97 through 107 removed outlier: 4.204A pdb=" N ALAAZ 107 " --> pdb=" O ALAAZ 103 " (cutoff:3.500A) Processing helix chain 'AZ' and resid 111 through 130 removed outlier: 3.958A pdb=" N VALAZ 115 " --> pdb=" O GLNAZ 111 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLYAZ 123 " --> pdb=" O LEUAZ 119 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ASNAZ 124 " --> pdb=" O ALAAZ 120 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALAAZ 125 " --> pdb=" O GLUAZ 121 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N GLYAZ 128 " --> pdb=" O ASNAZ 124 " (cutoff:3.500A) Processing helix chain 'AZ' and resid 130 through 138 removed outlier: 3.892A pdb=" N ALAAZ 134 " --> pdb=" O VALAZ 130 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N GLNAZ 135 " --> pdb=" O PROAZ 131 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N GLUAZ 136 " --> pdb=" O ALAAZ 132 " (cutoff:3.500A) Processing helix chain 'AZ' and resid 146 through 158 removed outlier: 4.636A pdb=" N ASPAZ 152 " --> pdb=" O ILEAZ 148 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N ASPAZ 153 " --> pdb=" O SERAZ 149 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N ILEAZ 154 " --> pdb=" O VALAZ 150 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N VALAZ 155 " --> pdb=" O VALAZ 151 " (cutoff:3.500A) Processing helix chain 'AZ' and resid 190 through 200 removed outlier: 3.615A pdb=" N TYRAZ 194 " --> pdb=" O METAZ 190 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ALAAZ 196 " --> pdb=" O SERAZ 192 " (cutoff:3.500A) Processing helix chain 'A2' and resid 10 through 19 removed outlier: 3.950A pdb=" N LEUA2 14 " --> pdb=" O GLNA2 10 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LYSA2 19 " --> pdb=" O ARGA2 15 " (cutoff:3.500A) Processing helix chain 'A2' and resid 19 through 29 removed outlier: 4.562A pdb=" N META2 23 " --> pdb=" O LYSA2 19 " (cutoff:3.500A) Processing helix chain 'A2' and resid 33 through 38 removed outlier: 3.933A pdb=" N GLYA2 38 " --> pdb=" O LYSA2 34 " (cutoff:3.500A) Processing helix chain 'A2' and resid 39 through 60 removed outlier: 3.843A pdb=" N ALAA2 43 " --> pdb=" O ASNA2 39 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N GLNA2 52 " --> pdb=" O LYSA2 48 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N GLUA2 53 " --> pdb=" O LEUA2 49 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N THRA2 54 " --> pdb=" O SERA2 50 " (cutoff:3.500A) Processing helix chain 'A2' and resid 61 through 78 removed outlier: 3.533A pdb=" N LYSA2 72 " --> pdb=" O LYSA2 68 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N GLNA2 73 " --> pdb=" O GLNA2 69 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N VALA2 74 " --> pdb=" O VALA2 70 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N TYRA2 78 " --> pdb=" O VALA2 74 " (cutoff:3.500A) Processing helix chain 'A2' and resid 81 through 97 removed outlier: 3.786A pdb=" N GLNA2 85 " --> pdb=" O PROA2 81 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N GLYA2 86 " --> pdb=" O PROA2 82 " (cutoff:3.500A) removed outlier: 4.772A pdb=" N LEUA2 87 " --> pdb=" O THRA2 83 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N TYRA2 91 " --> pdb=" O LEUA2 87 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N ALAA2 92 " --> pdb=" O LEUA2 88 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N GLUA2 93 " --> pdb=" O META2 89 " (cutoff:3.500A) Processing helix chain 'A2' and resid 107 through 117 removed outlier: 3.654A pdb=" N META2 111 " --> pdb=" O SERA2 107 " (cutoff:3.500A) Processing helix chain 'A2' and resid 150 through 165 Processing helix chain 'A3' and resid 15 through 33 removed outlier: 4.819A pdb=" N ASNA3 30 " --> pdb=" O GLYA3 26 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N TYRA3 31 " --> pdb=" O ILEA3 27 " (cutoff:3.500A) Processing helix chain 'A3' and resid 33 through 72 removed outlier: 3.630A pdb=" N VALA3 41 " --> pdb=" O ALAA3 37 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N GLUA3 42 " --> pdb=" O LYSA3 38 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N GLNA3 43 " --> pdb=" O GLUA3 39 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N ASNA3 47 " --> pdb=" O GLNA3 43 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N TYRA3 48 " --> pdb=" O ALAA3 44 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VALA3 53 " --> pdb=" O GLUA3 49 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N ASNA3 54 " --> pdb=" O LYSA3 50 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ILEA3 55 " --> pdb=" O VALA3 51 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N THRA3 57 " --> pdb=" O VALA3 53 " (cutoff:3.500A) removed outlier: 5.298A pdb=" N LYSA3 58 " --> pdb=" O ASNA3 54 " (cutoff:3.500A) removed outlier: 4.893A pdb=" N THRA3 65 " --> pdb=" O ASNA3 61 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N THRA3 66 " --> pdb=" O GLNA3 62 " (cutoff:3.500A) Processing helix chain 'A3' and resid 76 through 89 removed outlier: 4.021A pdb=" N GLNA3 81 " --> pdb=" O PHEA3 77 " (cutoff:3.500A) removed outlier: 4.945A pdb=" N ILEA3 82 " --> pdb=" O PROA3 78 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N ILEA3 83 " --> pdb=" O LEUA3 79 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N ASNA3 84 " --> pdb=" O TRPA3 80 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N ILEA3 87 " --> pdb=" O ILEA3 83 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N TYRA3 88 " --> pdb=" O ASNA3 84 " (cutoff:3.500A) Processing helix chain 'A3' and resid 97 through 107 removed outlier: 4.204A pdb=" N ALAA3 107 " --> pdb=" O ALAA3 103 " (cutoff:3.500A) Processing helix chain 'A3' and resid 111 through 130 removed outlier: 3.958A pdb=" N VALA3 115 " --> pdb=" O GLNA3 111 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLYA3 123 " --> pdb=" O LEUA3 119 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ASNA3 124 " --> pdb=" O ALAA3 120 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALAA3 125 " --> pdb=" O GLUA3 121 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLYA3 128 " --> pdb=" O ASNA3 124 " (cutoff:3.500A) Processing helix chain 'A3' and resid 130 through 138 removed outlier: 3.893A pdb=" N ALAA3 134 " --> pdb=" O VALA3 130 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N GLNA3 135 " --> pdb=" O PROA3 131 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N GLUA3 136 " --> pdb=" O ALAA3 132 " (cutoff:3.500A) Processing helix chain 'A3' and resid 146 through 158 removed outlier: 4.636A pdb=" N ASPA3 152 " --> pdb=" O ILEA3 148 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N ASPA3 153 " --> pdb=" O SERA3 149 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N ILEA3 154 " --> pdb=" O VALA3 150 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N VALA3 155 " --> pdb=" O VALA3 151 " (cutoff:3.500A) Processing helix chain 'A3' and resid 190 through 200 removed outlier: 3.615A pdb=" N TYRA3 194 " --> pdb=" O META3 190 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N ALAA3 196 " --> pdb=" O SERA3 192 " (cutoff:3.500A) Processing helix chain 'A6' and resid 10 through 19 removed outlier: 3.951A pdb=" N LEUA6 14 " --> pdb=" O GLNA6 10 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LYSA6 19 " --> pdb=" O ARGA6 15 " (cutoff:3.500A) Processing helix chain 'A6' and resid 19 through 29 removed outlier: 4.563A pdb=" N META6 23 " --> pdb=" O LYSA6 19 " (cutoff:3.500A) Processing helix chain 'A6' and resid 33 through 38 removed outlier: 3.933A pdb=" N GLYA6 38 " --> pdb=" O LYSA6 34 " (cutoff:3.500A) Processing helix chain 'A6' and resid 39 through 60 removed outlier: 3.844A pdb=" N ALAA6 43 " --> pdb=" O ASNA6 39 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N GLNA6 52 " --> pdb=" O LYSA6 48 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N GLUA6 53 " --> pdb=" O LEUA6 49 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N THRA6 54 " --> pdb=" O SERA6 50 " (cutoff:3.500A) Processing helix chain 'A6' and resid 61 through 78 removed outlier: 3.533A pdb=" N LYSA6 72 " --> pdb=" O LYSA6 68 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N GLNA6 73 " --> pdb=" O GLNA6 69 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N VALA6 74 " --> pdb=" O VALA6 70 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N TYRA6 78 " --> pdb=" O VALA6 74 " (cutoff:3.500A) Processing helix chain 'A6' and resid 81 through 97 removed outlier: 3.786A pdb=" N GLNA6 85 " --> pdb=" O PROA6 81 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N GLYA6 86 " --> pdb=" O PROA6 82 " (cutoff:3.500A) removed outlier: 4.773A pdb=" N LEUA6 87 " --> pdb=" O THRA6 83 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N TYRA6 91 " --> pdb=" O LEUA6 87 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N ALAA6 92 " --> pdb=" O LEUA6 88 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N GLUA6 93 " --> pdb=" O META6 89 " (cutoff:3.500A) Processing helix chain 'A6' and resid 107 through 117 removed outlier: 3.655A pdb=" N META6 111 " --> pdb=" O SERA6 107 " (cutoff:3.500A) Processing helix chain 'A6' and resid 150 through 165 Processing helix chain 'A7' and resid 15 through 33 removed outlier: 4.820A pdb=" N ASNA7 30 " --> pdb=" O GLYA7 26 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N TYRA7 31 " --> pdb=" O ILEA7 27 " (cutoff:3.500A) Processing helix chain 'A7' and resid 33 through 72 removed outlier: 3.632A pdb=" N VALA7 41 " --> pdb=" O ALAA7 37 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N GLUA7 42 " --> pdb=" O LYSA7 38 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N GLNA7 43 " --> pdb=" O GLUA7 39 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N ASNA7 47 " --> pdb=" O GLNA7 43 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N TYRA7 48 " --> pdb=" O ALAA7 44 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VALA7 53 " --> pdb=" O GLUA7 49 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N ASNA7 54 " --> pdb=" O LYSA7 50 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ILEA7 55 " --> pdb=" O VALA7 51 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N THRA7 57 " --> pdb=" O VALA7 53 " (cutoff:3.500A) removed outlier: 5.298A pdb=" N LYSA7 58 " --> pdb=" O ASNA7 54 " (cutoff:3.500A) removed outlier: 4.893A pdb=" N THRA7 65 " --> pdb=" O ASNA7 61 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N THRA7 66 " --> pdb=" O GLNA7 62 " (cutoff:3.500A) Processing helix chain 'A7' and resid 76 through 89 removed outlier: 4.021A pdb=" N GLNA7 81 " --> pdb=" O PHEA7 77 " (cutoff:3.500A) removed outlier: 4.945A pdb=" N ILEA7 82 " --> pdb=" O PROA7 78 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N ILEA7 83 " --> pdb=" O LEUA7 79 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N ASNA7 84 " --> pdb=" O TRPA7 80 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N ILEA7 87 " --> pdb=" O ILEA7 83 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N TYRA7 88 " --> pdb=" O ASNA7 84 " (cutoff:3.500A) Processing helix chain 'A7' and resid 97 through 107 removed outlier: 4.205A pdb=" N ALAA7 107 " --> pdb=" O ALAA7 103 " (cutoff:3.500A) Processing helix chain 'A7' and resid 111 through 130 removed outlier: 3.957A pdb=" N VALA7 115 " --> pdb=" O GLNA7 111 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLYA7 123 " --> pdb=" O LEUA7 119 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ASNA7 124 " --> pdb=" O ALAA7 120 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALAA7 125 " --> pdb=" O GLUA7 121 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLYA7 128 " --> pdb=" O ASNA7 124 " (cutoff:3.500A) Processing helix chain 'A7' and resid 130 through 138 removed outlier: 3.893A pdb=" N ALAA7 134 " --> pdb=" O VALA7 130 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N GLNA7 135 " --> pdb=" O PROA7 131 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N GLUA7 136 " --> pdb=" O ALAA7 132 " (cutoff:3.500A) Processing helix chain 'A7' and resid 146 through 158 removed outlier: 4.637A pdb=" N ASPA7 152 " --> pdb=" O ILEA7 148 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N ASPA7 153 " --> pdb=" O SERA7 149 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N ILEA7 154 " --> pdb=" O VALA7 150 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N VALA7 155 " --> pdb=" O VALA7 151 " (cutoff:3.500A) Processing helix chain 'A7' and resid 190 through 200 removed outlier: 3.614A pdb=" N TYRA7 194 " --> pdb=" O META7 190 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ALAA7 196 " --> pdb=" O SERA7 192 " (cutoff:3.500A) Processing helix chain 'BA' and resid 10 through 19 removed outlier: 3.951A pdb=" N LEUBA 14 " --> pdb=" O GLNBA 10 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LYSBA 19 " --> pdb=" O ARGBA 15 " (cutoff:3.500A) Processing helix chain 'BA' and resid 19 through 29 removed outlier: 4.562A pdb=" N METBA 23 " --> pdb=" O LYSBA 19 " (cutoff:3.500A) Processing helix chain 'BA' and resid 33 through 38 removed outlier: 3.933A pdb=" N GLYBA 38 " --> pdb=" O LYSBA 34 " (cutoff:3.500A) Processing helix chain 'BA' and resid 39 through 60 removed outlier: 3.843A pdb=" N ALABA 43 " --> pdb=" O ASNBA 39 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N GLNBA 52 " --> pdb=" O LYSBA 48 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N GLUBA 53 " --> pdb=" O LEUBA 49 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N THRBA 54 " --> pdb=" O SERBA 50 " (cutoff:3.500A) Processing helix chain 'BA' and resid 61 through 78 removed outlier: 3.532A pdb=" N LYSBA 72 " --> pdb=" O LYSBA 68 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N GLNBA 73 " --> pdb=" O GLNBA 69 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N VALBA 74 " --> pdb=" O VALBA 70 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N TYRBA 78 " --> pdb=" O VALBA 74 " (cutoff:3.500A) Processing helix chain 'BA' and resid 81 through 97 removed outlier: 3.785A pdb=" N GLNBA 85 " --> pdb=" O PROBA 81 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N GLYBA 86 " --> pdb=" O PROBA 82 " (cutoff:3.500A) removed outlier: 4.773A pdb=" N LEUBA 87 " --> pdb=" O THRBA 83 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N TYRBA 91 " --> pdb=" O LEUBA 87 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N ALABA 92 " --> pdb=" O LEUBA 88 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N GLUBA 93 " --> pdb=" O METBA 89 " (cutoff:3.500A) Processing helix chain 'BA' and resid 107 through 117 removed outlier: 3.655A pdb=" N METBA 111 " --> pdb=" O SERBA 107 " (cutoff:3.500A) Processing helix chain 'BA' and resid 150 through 165 Processing helix chain 'BB' and resid 15 through 33 removed outlier: 4.819A pdb=" N ASNBB 30 " --> pdb=" O GLYBB 26 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N TYRBB 31 " --> pdb=" O ILEBB 27 " (cutoff:3.500A) Processing helix chain 'BB' and resid 33 through 72 removed outlier: 3.631A pdb=" N VALBB 41 " --> pdb=" O ALABB 37 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N GLUBB 42 " --> pdb=" O LYSBB 38 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N GLNBB 43 " --> pdb=" O GLUBB 39 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N ASNBB 47 " --> pdb=" O GLNBB 43 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N TYRBB 48 " --> pdb=" O ALABB 44 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VALBB 53 " --> pdb=" O GLUBB 49 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N ASNBB 54 " --> pdb=" O LYSBB 50 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ILEBB 55 " --> pdb=" O VALBB 51 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N THRBB 57 " --> pdb=" O VALBB 53 " (cutoff:3.500A) removed outlier: 5.298A pdb=" N LYSBB 58 " --> pdb=" O ASNBB 54 " (cutoff:3.500A) removed outlier: 4.893A pdb=" N THRBB 65 " --> pdb=" O ASNBB 61 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N THRBB 66 " --> pdb=" O GLNBB 62 " (cutoff:3.500A) Processing helix chain 'BB' and resid 76 through 89 removed outlier: 4.021A pdb=" N GLNBB 81 " --> pdb=" O PHEBB 77 " (cutoff:3.500A) removed outlier: 4.946A pdb=" N ILEBB 82 " --> pdb=" O PROBB 78 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N ILEBB 83 " --> pdb=" O LEUBB 79 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N ASNBB 84 " --> pdb=" O TRPBB 80 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N ILEBB 87 " --> pdb=" O ILEBB 83 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N TYRBB 88 " --> pdb=" O ASNBB 84 " (cutoff:3.500A) Processing helix chain 'BB' and resid 97 through 107 removed outlier: 4.205A pdb=" N ALABB 107 " --> pdb=" O ALABB 103 " (cutoff:3.500A) Processing helix chain 'BB' and resid 111 through 130 removed outlier: 3.957A pdb=" N VALBB 115 " --> pdb=" O GLNBB 111 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLYBB 123 " --> pdb=" O LEUBB 119 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ASNBB 124 " --> pdb=" O ALABB 120 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ALABB 125 " --> pdb=" O GLUBB 121 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLYBB 128 " --> pdb=" O ASNBB 124 " (cutoff:3.500A) Processing helix chain 'BB' and resid 130 through 138 removed outlier: 3.893A pdb=" N ALABB 134 " --> pdb=" O VALBB 130 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N GLNBB 135 " --> pdb=" O PROBB 131 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N GLUBB 136 " --> pdb=" O ALABB 132 " (cutoff:3.500A) Processing helix chain 'BB' and resid 146 through 158 removed outlier: 4.636A pdb=" N ASPBB 152 " --> pdb=" O ILEBB 148 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N ASPBB 153 " --> pdb=" O SERBB 149 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N ILEBB 154 " --> pdb=" O VALBB 150 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N VALBB 155 " --> pdb=" O VALBB 151 " (cutoff:3.500A) Processing helix chain 'BB' and resid 190 through 200 removed outlier: 3.614A pdb=" N TYRBB 194 " --> pdb=" O METBB 190 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ALABB 196 " --> pdb=" O SERBB 192 " (cutoff:3.500A) Processing helix chain 'BE' and resid 10 through 19 removed outlier: 3.950A pdb=" N LEUBE 14 " --> pdb=" O GLNBE 10 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LYSBE 19 " --> pdb=" O ARGBE 15 " (cutoff:3.500A) Processing helix chain 'BE' and resid 19 through 29 removed outlier: 4.563A pdb=" N METBE 23 " --> pdb=" O LYSBE 19 " (cutoff:3.500A) Processing helix chain 'BE' and resid 33 through 38 removed outlier: 3.933A pdb=" N GLYBE 38 " --> pdb=" O LYSBE 34 " (cutoff:3.500A) Processing helix chain 'BE' and resid 39 through 60 removed outlier: 3.843A pdb=" N ALABE 43 " --> pdb=" O ASNBE 39 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N GLNBE 52 " --> pdb=" O LYSBE 48 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N GLUBE 53 " --> pdb=" O LEUBE 49 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N THRBE 54 " --> pdb=" O SERBE 50 " (cutoff:3.500A) Processing helix chain 'BE' and resid 61 through 78 removed outlier: 3.533A pdb=" N LYSBE 72 " --> pdb=" O LYSBE 68 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N GLNBE 73 " --> pdb=" O GLNBE 69 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N VALBE 74 " --> pdb=" O VALBE 70 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N TYRBE 78 " --> pdb=" O VALBE 74 " (cutoff:3.500A) Processing helix chain 'BE' and resid 81 through 97 removed outlier: 3.785A pdb=" N GLNBE 85 " --> pdb=" O PROBE 81 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N GLYBE 86 " --> pdb=" O PROBE 82 " (cutoff:3.500A) removed outlier: 4.773A pdb=" N LEUBE 87 " --> pdb=" O THRBE 83 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N TYRBE 91 " --> pdb=" O LEUBE 87 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N ALABE 92 " --> pdb=" O LEUBE 88 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N GLUBE 93 " --> pdb=" O METBE 89 " (cutoff:3.500A) Processing helix chain 'BE' and resid 107 through 117 removed outlier: 3.655A pdb=" N METBE 111 " --> pdb=" O SERBE 107 " (cutoff:3.500A) Processing helix chain 'BE' and resid 150 through 165 Processing helix chain 'BF' and resid 15 through 33 removed outlier: 4.819A pdb=" N ASNBF 30 " --> pdb=" O GLYBF 26 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N TYRBF 31 " --> pdb=" O ILEBF 27 " (cutoff:3.500A) Processing helix chain 'BF' and resid 33 through 72 removed outlier: 3.631A pdb=" N VALBF 41 " --> pdb=" O ALABF 37 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N GLUBF 42 " --> pdb=" O LYSBF 38 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N GLNBF 43 " --> pdb=" O GLUBF 39 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N ASNBF 47 " --> pdb=" O GLNBF 43 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N TYRBF 48 " --> pdb=" O ALABF 44 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VALBF 53 " --> pdb=" O GLUBF 49 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N ASNBF 54 " --> pdb=" O LYSBF 50 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ILEBF 55 " --> pdb=" O VALBF 51 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N THRBF 57 " --> pdb=" O VALBF 53 " (cutoff:3.500A) removed outlier: 5.298A pdb=" N LYSBF 58 " --> pdb=" O ASNBF 54 " (cutoff:3.500A) removed outlier: 4.893A pdb=" N THRBF 65 " --> pdb=" O ASNBF 61 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N THRBF 66 " --> pdb=" O GLNBF 62 " (cutoff:3.500A) Processing helix chain 'BF' and resid 76 through 89 removed outlier: 4.021A pdb=" N GLNBF 81 " --> pdb=" O PHEBF 77 " (cutoff:3.500A) removed outlier: 4.946A pdb=" N ILEBF 82 " --> pdb=" O PROBF 78 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N ILEBF 83 " --> pdb=" O LEUBF 79 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N ASNBF 84 " --> pdb=" O TRPBF 80 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ILEBF 87 " --> pdb=" O ILEBF 83 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N TYRBF 88 " --> pdb=" O ASNBF 84 " (cutoff:3.500A) Processing helix chain 'BF' and resid 97 through 107 removed outlier: 4.204A pdb=" N ALABF 107 " --> pdb=" O ALABF 103 " (cutoff:3.500A) Processing helix chain 'BF' and resid 111 through 130 removed outlier: 3.958A pdb=" N VALBF 115 " --> pdb=" O GLNBF 111 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLYBF 123 " --> pdb=" O LEUBF 119 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ASNBF 124 " --> pdb=" O ALABF 120 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ALABF 125 " --> pdb=" O GLUBF 121 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N GLYBF 128 " --> pdb=" O ASNBF 124 " (cutoff:3.500A) Processing helix chain 'BF' and resid 130 through 138 removed outlier: 3.893A pdb=" N ALABF 134 " --> pdb=" O VALBF 130 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N GLNBF 135 " --> pdb=" O PROBF 131 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N GLUBF 136 " --> pdb=" O ALABF 132 " (cutoff:3.500A) Processing helix chain 'BF' and resid 146 through 158 removed outlier: 4.637A pdb=" N ASPBF 152 " --> pdb=" O ILEBF 148 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N ASPBF 153 " --> pdb=" O SERBF 149 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N ILEBF 154 " --> pdb=" O VALBF 150 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N VALBF 155 " --> pdb=" O VALBF 151 " (cutoff:3.500A) Processing helix chain 'BF' and resid 190 through 200 removed outlier: 3.614A pdb=" N TYRBF 194 " --> pdb=" O METBF 190 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ALABF 196 " --> pdb=" O SERBF 192 " (cutoff:3.500A) Processing helix chain 'BI' and resid 10 through 19 removed outlier: 3.950A pdb=" N LEUBI 14 " --> pdb=" O GLNBI 10 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LYSBI 19 " --> pdb=" O ARGBI 15 " (cutoff:3.500A) Processing helix chain 'BI' and resid 19 through 29 removed outlier: 4.563A pdb=" N METBI 23 " --> pdb=" O LYSBI 19 " (cutoff:3.500A) Processing helix chain 'BI' and resid 33 through 38 removed outlier: 3.933A pdb=" N GLYBI 38 " --> pdb=" O LYSBI 34 " (cutoff:3.500A) Processing helix chain 'BI' and resid 39 through 60 removed outlier: 3.843A pdb=" N ALABI 43 " --> pdb=" O ASNBI 39 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N GLNBI 52 " --> pdb=" O LYSBI 48 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N GLUBI 53 " --> pdb=" O LEUBI 49 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N THRBI 54 " --> pdb=" O SERBI 50 " (cutoff:3.500A) Processing helix chain 'BI' and resid 61 through 78 removed outlier: 3.533A pdb=" N LYSBI 72 " --> pdb=" O LYSBI 68 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N GLNBI 73 " --> pdb=" O GLNBI 69 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N VALBI 74 " --> pdb=" O VALBI 70 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N TYRBI 78 " --> pdb=" O VALBI 74 " (cutoff:3.500A) Processing helix chain 'BI' and resid 81 through 97 removed outlier: 3.785A pdb=" N GLNBI 85 " --> pdb=" O PROBI 81 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N GLYBI 86 " --> pdb=" O PROBI 82 " (cutoff:3.500A) removed outlier: 4.772A pdb=" N LEUBI 87 " --> pdb=" O THRBI 83 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N TYRBI 91 " --> pdb=" O LEUBI 87 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N ALABI 92 " --> pdb=" O LEUBI 88 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N GLUBI 93 " --> pdb=" O METBI 89 " (cutoff:3.500A) Processing helix chain 'BI' and resid 107 through 117 removed outlier: 3.656A pdb=" N METBI 111 " --> pdb=" O SERBI 107 " (cutoff:3.500A) Processing helix chain 'BI' and resid 150 through 165 Processing helix chain 'BJ' and resid 15 through 33 removed outlier: 4.820A pdb=" N ASNBJ 30 " --> pdb=" O GLYBJ 26 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N TYRBJ 31 " --> pdb=" O ILEBJ 27 " (cutoff:3.500A) Processing helix chain 'BJ' and resid 33 through 72 removed outlier: 3.631A pdb=" N VALBJ 41 " --> pdb=" O ALABJ 37 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N GLUBJ 42 " --> pdb=" O LYSBJ 38 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N GLNBJ 43 " --> pdb=" O GLUBJ 39 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N ASNBJ 47 " --> pdb=" O GLNBJ 43 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N TYRBJ 48 " --> pdb=" O ALABJ 44 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VALBJ 53 " --> pdb=" O GLUBJ 49 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N ASNBJ 54 " --> pdb=" O LYSBJ 50 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ILEBJ 55 " --> pdb=" O VALBJ 51 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N THRBJ 57 " --> pdb=" O VALBJ 53 " (cutoff:3.500A) removed outlier: 5.298A pdb=" N LYSBJ 58 " --> pdb=" O ASNBJ 54 " (cutoff:3.500A) removed outlier: 4.892A pdb=" N THRBJ 65 " --> pdb=" O ASNBJ 61 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N THRBJ 66 " --> pdb=" O GLNBJ 62 " (cutoff:3.500A) Processing helix chain 'BJ' and resid 76 through 89 removed outlier: 4.021A pdb=" N GLNBJ 81 " --> pdb=" O PHEBJ 77 " (cutoff:3.500A) removed outlier: 4.945A pdb=" N ILEBJ 82 " --> pdb=" O PROBJ 78 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N ILEBJ 83 " --> pdb=" O LEUBJ 79 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N ASNBJ 84 " --> pdb=" O TRPBJ 80 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ILEBJ 87 " --> pdb=" O ILEBJ 83 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N TYRBJ 88 " --> pdb=" O ASNBJ 84 " (cutoff:3.500A) Processing helix chain 'BJ' and resid 97 through 107 removed outlier: 4.204A pdb=" N ALABJ 107 " --> pdb=" O ALABJ 103 " (cutoff:3.500A) Processing helix chain 'BJ' and resid 111 through 130 removed outlier: 3.958A pdb=" N VALBJ 115 " --> pdb=" O GLNBJ 111 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLYBJ 123 " --> pdb=" O LEUBJ 119 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ASNBJ 124 " --> pdb=" O ALABJ 120 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALABJ 125 " --> pdb=" O GLUBJ 121 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N GLYBJ 128 " --> pdb=" O ASNBJ 124 " (cutoff:3.500A) Processing helix chain 'BJ' and resid 130 through 138 removed outlier: 3.893A pdb=" N ALABJ 134 " --> pdb=" O VALBJ 130 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N GLNBJ 135 " --> pdb=" O PROBJ 131 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N GLUBJ 136 " --> pdb=" O ALABJ 132 " (cutoff:3.500A) Processing helix chain 'BJ' and resid 146 through 158 removed outlier: 4.636A pdb=" N ASPBJ 152 " --> pdb=" O ILEBJ 148 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N ASPBJ 153 " --> pdb=" O SERBJ 149 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N ILEBJ 154 " --> pdb=" O VALBJ 150 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N VALBJ 155 " --> pdb=" O VALBJ 151 " (cutoff:3.500A) Processing helix chain 'BJ' and resid 190 through 200 removed outlier: 3.614A pdb=" N TYRBJ 194 " --> pdb=" O METBJ 190 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ALABJ 196 " --> pdb=" O SERBJ 192 " (cutoff:3.500A) Processing helix chain 'BM' and resid 10 through 19 removed outlier: 3.951A pdb=" N LEUBM 14 " --> pdb=" O GLNBM 10 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LYSBM 19 " --> pdb=" O ARGBM 15 " (cutoff:3.500A) Processing helix chain 'BM' and resid 19 through 29 removed outlier: 4.563A pdb=" N METBM 23 " --> pdb=" O LYSBM 19 " (cutoff:3.500A) Processing helix chain 'BM' and resid 33 through 38 removed outlier: 3.933A pdb=" N GLYBM 38 " --> pdb=" O LYSBM 34 " (cutoff:3.500A) Processing helix chain 'BM' and resid 39 through 60 removed outlier: 3.844A pdb=" N ALABM 43 " --> pdb=" O ASNBM 39 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N GLNBM 52 " --> pdb=" O LYSBM 48 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N GLUBM 53 " --> pdb=" O LEUBM 49 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N THRBM 54 " --> pdb=" O SERBM 50 " (cutoff:3.500A) Processing helix chain 'BM' and resid 61 through 78 removed outlier: 3.533A pdb=" N LYSBM 72 " --> pdb=" O LYSBM 68 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N GLNBM 73 " --> pdb=" O GLNBM 69 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N VALBM 74 " --> pdb=" O VALBM 70 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N TYRBM 78 " --> pdb=" O VALBM 74 " (cutoff:3.500A) Processing helix chain 'BM' and resid 81 through 97 removed outlier: 3.786A pdb=" N GLNBM 85 " --> pdb=" O PROBM 81 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N GLYBM 86 " --> pdb=" O PROBM 82 " (cutoff:3.500A) removed outlier: 4.772A pdb=" N LEUBM 87 " --> pdb=" O THRBM 83 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N TYRBM 91 " --> pdb=" O LEUBM 87 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N ALABM 92 " --> pdb=" O LEUBM 88 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N GLUBM 93 " --> pdb=" O METBM 89 " (cutoff:3.500A) Processing helix chain 'BM' and resid 107 through 117 removed outlier: 3.655A pdb=" N METBM 111 " --> pdb=" O SERBM 107 " (cutoff:3.500A) Processing helix chain 'BM' and resid 150 through 165 Processing helix chain 'BN' and resid 15 through 33 removed outlier: 4.819A pdb=" N ASNBN 30 " --> pdb=" O GLYBN 26 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N TYRBN 31 " --> pdb=" O ILEBN 27 " (cutoff:3.500A) Processing helix chain 'BN' and resid 33 through 72 removed outlier: 3.631A pdb=" N VALBN 41 " --> pdb=" O ALABN 37 " (cutoff:3.500A) removed outlier: 4.466A pdb=" N GLUBN 42 " --> pdb=" O LYSBN 38 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N GLNBN 43 " --> pdb=" O GLUBN 39 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ASNBN 47 " --> pdb=" O GLNBN 43 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N TYRBN 48 " --> pdb=" O ALABN 44 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N VALBN 53 " --> pdb=" O GLUBN 49 " (cutoff:3.500A) removed outlier: 4.181A pdb=" N ASNBN 54 " --> pdb=" O LYSBN 50 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ILEBN 55 " --> pdb=" O VALBN 51 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N THRBN 57 " --> pdb=" O VALBN 53 " (cutoff:3.500A) removed outlier: 5.299A pdb=" N LYSBN 58 " --> pdb=" O ASNBN 54 " (cutoff:3.500A) removed outlier: 4.893A pdb=" N THRBN 65 " --> pdb=" O ASNBN 61 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N THRBN 66 " --> pdb=" O GLNBN 62 " (cutoff:3.500A) Processing helix chain 'BN' and resid 76 through 89 removed outlier: 4.021A pdb=" N GLNBN 81 " --> pdb=" O PHEBN 77 " (cutoff:3.500A) removed outlier: 4.946A pdb=" N ILEBN 82 " --> pdb=" O PROBN 78 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N ILEBN 83 " --> pdb=" O LEUBN 79 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N ASNBN 84 " --> pdb=" O TRPBN 80 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N ILEBN 87 " --> pdb=" O ILEBN 83 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N TYRBN 88 " --> pdb=" O ASNBN 84 " (cutoff:3.500A) Processing helix chain 'BN' and resid 97 through 107 removed outlier: 4.205A pdb=" N ALABN 107 " --> pdb=" O ALABN 103 " (cutoff:3.500A) Processing helix chain 'BN' and resid 111 through 130 removed outlier: 3.958A pdb=" N VALBN 115 " --> pdb=" O GLNBN 111 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLYBN 123 " --> pdb=" O LEUBN 119 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ASNBN 124 " --> pdb=" O ALABN 120 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALABN 125 " --> pdb=" O GLUBN 121 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLYBN 128 " --> pdb=" O ASNBN 124 " (cutoff:3.500A) Processing helix chain 'BN' and resid 130 through 138 removed outlier: 3.893A pdb=" N ALABN 134 " --> pdb=" O VALBN 130 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N GLNBN 135 " --> pdb=" O PROBN 131 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N GLUBN 136 " --> pdb=" O ALABN 132 " (cutoff:3.500A) Processing helix chain 'BN' and resid 146 through 158 removed outlier: 4.636A pdb=" N ASPBN 152 " --> pdb=" O ILEBN 148 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N ASPBN 153 " --> pdb=" O SERBN 149 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N ILEBN 154 " --> pdb=" O VALBN 150 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N VALBN 155 " --> pdb=" O VALBN 151 " (cutoff:3.500A) Processing helix chain 'BN' and resid 190 through 200 removed outlier: 3.615A pdb=" N TYRBN 194 " --> pdb=" O METBN 190 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N ALABN 196 " --> pdb=" O SERBN 192 " (cutoff:3.500A) Processing helix chain 'BQ' and resid 10 through 19 removed outlier: 3.951A pdb=" N LEUBQ 14 " --> pdb=" O GLNBQ 10 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LYSBQ 19 " --> pdb=" O ARGBQ 15 " (cutoff:3.500A) Processing helix chain 'BQ' and resid 19 through 29 removed outlier: 4.562A pdb=" N METBQ 23 " --> pdb=" O LYSBQ 19 " (cutoff:3.500A) Processing helix chain 'BQ' and resid 33 through 38 removed outlier: 3.933A pdb=" N GLYBQ 38 " --> pdb=" O LYSBQ 34 " (cutoff:3.500A) Processing helix chain 'BQ' and resid 39 through 60 removed outlier: 3.844A pdb=" N ALABQ 43 " --> pdb=" O ASNBQ 39 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N GLNBQ 52 " --> pdb=" O LYSBQ 48 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N GLUBQ 53 " --> pdb=" O LEUBQ 49 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N THRBQ 54 " --> pdb=" O SERBQ 50 " (cutoff:3.500A) Processing helix chain 'BQ' and resid 61 through 78 removed outlier: 3.533A pdb=" N LYSBQ 72 " --> pdb=" O LYSBQ 68 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N GLNBQ 73 " --> pdb=" O GLNBQ 69 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N VALBQ 74 " --> pdb=" O VALBQ 70 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N TYRBQ 78 " --> pdb=" O VALBQ 74 " (cutoff:3.500A) Processing helix chain 'BQ' and resid 81 through 97 removed outlier: 3.786A pdb=" N GLNBQ 85 " --> pdb=" O PROBQ 81 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N GLYBQ 86 " --> pdb=" O PROBQ 82 " (cutoff:3.500A) removed outlier: 4.773A pdb=" N LEUBQ 87 " --> pdb=" O THRBQ 83 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N TYRBQ 91 " --> pdb=" O LEUBQ 87 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N ALABQ 92 " --> pdb=" O LEUBQ 88 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N GLUBQ 93 " --> pdb=" O METBQ 89 " (cutoff:3.500A) Processing helix chain 'BQ' and resid 107 through 117 removed outlier: 3.655A pdb=" N METBQ 111 " --> pdb=" O SERBQ 107 " (cutoff:3.500A) Processing helix chain 'BQ' and resid 150 through 165 Processing helix chain 'BR' and resid 15 through 33 removed outlier: 4.820A pdb=" N ASNBR 30 " --> pdb=" O GLYBR 26 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N TYRBR 31 " --> pdb=" O ILEBR 27 " (cutoff:3.500A) Processing helix chain 'BR' and resid 33 through 72 removed outlier: 3.632A pdb=" N VALBR 41 " --> pdb=" O ALABR 37 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N GLUBR 42 " --> pdb=" O LYSBR 38 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N GLNBR 43 " --> pdb=" O GLUBR 39 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N ASNBR 47 " --> pdb=" O GLNBR 43 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N TYRBR 48 " --> pdb=" O ALABR 44 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N VALBR 53 " --> pdb=" O GLUBR 49 " (cutoff:3.500A) removed outlier: 4.179A pdb=" N ASNBR 54 " --> pdb=" O LYSBR 50 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ILEBR 55 " --> pdb=" O VALBR 51 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N THRBR 57 " --> pdb=" O VALBR 53 " (cutoff:3.500A) removed outlier: 5.298A pdb=" N LYSBR 58 " --> pdb=" O ASNBR 54 " (cutoff:3.500A) removed outlier: 4.893A pdb=" N THRBR 65 " --> pdb=" O ASNBR 61 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N THRBR 66 " --> pdb=" O GLNBR 62 " (cutoff:3.500A) Processing helix chain 'BR' and resid 76 through 89 removed outlier: 4.021A pdb=" N GLNBR 81 " --> pdb=" O PHEBR 77 " (cutoff:3.500A) removed outlier: 4.946A pdb=" N ILEBR 82 " --> pdb=" O PROBR 78 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N ILEBR 83 " --> pdb=" O LEUBR 79 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N ASNBR 84 " --> pdb=" O TRPBR 80 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ILEBR 87 " --> pdb=" O ILEBR 83 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N TYRBR 88 " --> pdb=" O ASNBR 84 " (cutoff:3.500A) Processing helix chain 'BR' and resid 97 through 107 removed outlier: 4.205A pdb=" N ALABR 107 " --> pdb=" O ALABR 103 " (cutoff:3.500A) Processing helix chain 'BR' and resid 111 through 130 removed outlier: 3.957A pdb=" N VALBR 115 " --> pdb=" O GLNBR 111 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLYBR 123 " --> pdb=" O LEUBR 119 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ASNBR 124 " --> pdb=" O ALABR 120 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALABR 125 " --> pdb=" O GLUBR 121 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N GLYBR 128 " --> pdb=" O ASNBR 124 " (cutoff:3.500A) Processing helix chain 'BR' and resid 130 through 138 removed outlier: 3.892A pdb=" N ALABR 134 " --> pdb=" O VALBR 130 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N GLNBR 135 " --> pdb=" O PROBR 131 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N GLUBR 136 " --> pdb=" O ALABR 132 " (cutoff:3.500A) Processing helix chain 'BR' and resid 146 through 158 removed outlier: 4.636A pdb=" N ASPBR 152 " --> pdb=" O ILEBR 148 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N ASPBR 153 " --> pdb=" O SERBR 149 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N ILEBR 154 " --> pdb=" O VALBR 150 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N VALBR 155 " --> pdb=" O VALBR 151 " (cutoff:3.500A) Processing helix chain 'BR' and resid 190 through 200 removed outlier: 3.614A pdb=" N TYRBR 194 " --> pdb=" O METBR 190 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ALABR 196 " --> pdb=" O SERBR 192 " (cutoff:3.500A) Processing helix chain 'BU' and resid 10 through 19 removed outlier: 3.951A pdb=" N LEUBU 14 " --> pdb=" O GLNBU 10 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LYSBU 19 " --> pdb=" O ARGBU 15 " (cutoff:3.500A) Processing helix chain 'BU' and resid 19 through 29 removed outlier: 4.562A pdb=" N METBU 23 " --> pdb=" O LYSBU 19 " (cutoff:3.500A) Processing helix chain 'BU' and resid 33 through 38 removed outlier: 3.933A pdb=" N GLYBU 38 " --> pdb=" O LYSBU 34 " (cutoff:3.500A) Processing helix chain 'BU' and resid 39 through 60 removed outlier: 3.844A pdb=" N ALABU 43 " --> pdb=" O ASNBU 39 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N GLNBU 52 " --> pdb=" O LYSBU 48 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N GLUBU 53 " --> pdb=" O LEUBU 49 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N THRBU 54 " --> pdb=" O SERBU 50 " (cutoff:3.500A) Processing helix chain 'BU' and resid 61 through 78 removed outlier: 3.533A pdb=" N LYSBU 72 " --> pdb=" O LYSBU 68 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N GLNBU 73 " --> pdb=" O GLNBU 69 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N VALBU 74 " --> pdb=" O VALBU 70 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N TYRBU 78 " --> pdb=" O VALBU 74 " (cutoff:3.500A) Processing helix chain 'BU' and resid 81 through 97 removed outlier: 3.786A pdb=" N GLNBU 85 " --> pdb=" O PROBU 81 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N GLYBU 86 " --> pdb=" O PROBU 82 " (cutoff:3.500A) removed outlier: 4.773A pdb=" N LEUBU 87 " --> pdb=" O THRBU 83 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N TYRBU 91 " --> pdb=" O LEUBU 87 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N ALABU 92 " --> pdb=" O LEUBU 88 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N GLUBU 93 " --> pdb=" O METBU 89 " (cutoff:3.500A) Processing helix chain 'BU' and resid 107 through 117 removed outlier: 3.655A pdb=" N METBU 111 " --> pdb=" O SERBU 107 " (cutoff:3.500A) Processing helix chain 'BU' and resid 150 through 165 Processing helix chain 'BV' and resid 15 through 33 removed outlier: 4.819A pdb=" N ASNBV 30 " --> pdb=" O GLYBV 26 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N TYRBV 31 " --> pdb=" O ILEBV 27 " (cutoff:3.500A) Processing helix chain 'BV' and resid 33 through 72 removed outlier: 3.632A pdb=" N VALBV 41 " --> pdb=" O ALABV 37 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N GLUBV 42 " --> pdb=" O LYSBV 38 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N GLNBV 43 " --> pdb=" O GLUBV 39 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N ASNBV 47 " --> pdb=" O GLNBV 43 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N TYRBV 48 " --> pdb=" O ALABV 44 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VALBV 53 " --> pdb=" O GLUBV 49 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N ASNBV 54 " --> pdb=" O LYSBV 50 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ILEBV 55 " --> pdb=" O VALBV 51 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N THRBV 57 " --> pdb=" O VALBV 53 " (cutoff:3.500A) removed outlier: 5.298A pdb=" N LYSBV 58 " --> pdb=" O ASNBV 54 " (cutoff:3.500A) removed outlier: 4.893A pdb=" N THRBV 65 " --> pdb=" O ASNBV 61 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N THRBV 66 " --> pdb=" O GLNBV 62 " (cutoff:3.500A) Processing helix chain 'BV' and resid 76 through 89 removed outlier: 4.021A pdb=" N GLNBV 81 " --> pdb=" O PHEBV 77 " (cutoff:3.500A) removed outlier: 4.946A pdb=" N ILEBV 82 " --> pdb=" O PROBV 78 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N ILEBV 83 " --> pdb=" O LEUBV 79 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N ASNBV 84 " --> pdb=" O TRPBV 80 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N ILEBV 87 " --> pdb=" O ILEBV 83 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N TYRBV 88 " --> pdb=" O ASNBV 84 " (cutoff:3.500A) Processing helix chain 'BV' and resid 97 through 107 removed outlier: 4.205A pdb=" N ALABV 107 " --> pdb=" O ALABV 103 " (cutoff:3.500A) Processing helix chain 'BV' and resid 111 through 130 removed outlier: 3.958A pdb=" N VALBV 115 " --> pdb=" O GLNBV 111 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLYBV 123 " --> pdb=" O LEUBV 119 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ASNBV 124 " --> pdb=" O ALABV 120 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALABV 125 " --> pdb=" O GLUBV 121 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLYBV 128 " --> pdb=" O ASNBV 124 " (cutoff:3.500A) Processing helix chain 'BV' and resid 130 through 138 removed outlier: 3.893A pdb=" N ALABV 134 " --> pdb=" O VALBV 130 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N GLNBV 135 " --> pdb=" O PROBV 131 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N GLUBV 136 " --> pdb=" O ALABV 132 " (cutoff:3.500A) Processing helix chain 'BV' and resid 146 through 158 removed outlier: 4.636A pdb=" N ASPBV 152 " --> pdb=" O ILEBV 148 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N ASPBV 153 " --> pdb=" O SERBV 149 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N ILEBV 154 " --> pdb=" O VALBV 150 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N VALBV 155 " --> pdb=" O VALBV 151 " (cutoff:3.500A) Processing helix chain 'BV' and resid 190 through 200 removed outlier: 3.614A pdb=" N TYRBV 194 " --> pdb=" O METBV 190 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ALABV 196 " --> pdb=" O SERBV 192 " (cutoff:3.500A) Processing sheet with id= 1, first strand: chain 'A' and resid 135 through 139 removed outlier: 3.514A pdb=" N VAL A 148 " --> pdb=" O TYR A 136 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'D' and resid 135 through 139 removed outlier: 3.514A pdb=" N VAL D 148 " --> pdb=" O TYR D 136 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'H' and resid 135 through 139 removed outlier: 3.514A pdb=" N VAL H 148 " --> pdb=" O TYR H 136 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'L' and resid 135 through 139 removed outlier: 3.514A pdb=" N VAL L 148 " --> pdb=" O TYR L 136 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'P' and resid 135 through 139 removed outlier: 3.514A pdb=" N VAL P 148 " --> pdb=" O TYR P 136 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'T' and resid 135 through 139 removed outlier: 3.514A pdb=" N VAL T 148 " --> pdb=" O TYR T 136 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'X' and resid 135 through 139 removed outlier: 3.514A pdb=" N VAL X 148 " --> pdb=" O TYR X 136 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain '3' and resid 135 through 139 removed outlier: 3.514A pdb=" N VAL 3 148 " --> pdb=" O TYR 3 136 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain '7' and resid 135 through 139 removed outlier: 3.514A pdb=" N VAL 7 148 " --> pdb=" O TYR 7 136 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'c' and resid 135 through 139 removed outlier: 3.514A pdb=" N VAL c 148 " --> pdb=" O TYR c 136 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'g' and resid 135 through 139 removed outlier: 3.514A pdb=" N VAL g 148 " --> pdb=" O TYR g 136 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'k' and resid 135 through 139 removed outlier: 3.514A pdb=" N VAL k 148 " --> pdb=" O TYR k 136 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'o' and resid 135 through 139 removed outlier: 3.514A pdb=" N VAL o 148 " --> pdb=" O TYR o 136 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 's' and resid 135 through 139 removed outlier: 3.514A pdb=" N VAL s 148 " --> pdb=" O TYR s 136 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'w' and resid 135 through 139 removed outlier: 3.514A pdb=" N VAL w 148 " --> pdb=" O TYR w 136 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'AA' and resid 135 through 139 removed outlier: 3.514A pdb=" N VALAA 148 " --> pdb=" O TYRAA 136 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'AE' and resid 135 through 139 removed outlier: 3.514A pdb=" N VALAE 148 " --> pdb=" O TYRAE 136 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'AI' and resid 135 through 139 removed outlier: 3.514A pdb=" N VALAI 148 " --> pdb=" O TYRAI 136 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'AM' and resid 135 through 139 removed outlier: 3.514A pdb=" N VALAM 148 " --> pdb=" O TYRAM 136 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'AQ' and resid 135 through 139 removed outlier: 3.514A pdb=" N VALAQ 148 " --> pdb=" O TYRAQ 136 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'AU' and resid 135 through 139 removed outlier: 3.514A pdb=" N VALAU 148 " --> pdb=" O TYRAU 136 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'AY' and resid 135 through 139 removed outlier: 3.514A pdb=" N VALAY 148 " --> pdb=" O TYRAY 136 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'A2' and resid 135 through 139 removed outlier: 3.514A pdb=" N VALA2 148 " --> pdb=" O TYRA2 136 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'A6' and resid 135 through 139 removed outlier: 3.514A pdb=" N VALA6 148 " --> pdb=" O TYRA6 136 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'BA' and resid 135 through 139 removed outlier: 3.514A pdb=" N VALBA 148 " --> pdb=" O TYRBA 136 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'BE' and resid 135 through 139 removed outlier: 3.514A pdb=" N VALBE 148 " --> pdb=" O TYRBE 136 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'BI' and resid 135 through 139 removed outlier: 3.514A pdb=" N VALBI 148 " --> pdb=" O TYRBI 136 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'BM' and resid 135 through 139 removed outlier: 3.514A pdb=" N VALBM 148 " --> pdb=" O TYRBM 136 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'BQ' and resid 135 through 139 removed outlier: 3.514A pdb=" N VALBQ 148 " --> pdb=" O TYRBQ 136 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'BU' and resid 135 through 139 removed outlier: 3.514A pdb=" N VALBU 148 " --> pdb=" O TYRBU 136 " (cutoff:3.500A) 3990 hydrogen bonds defined for protein. 11970 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 90 stacking parallelities Total time for adding SS restraints: 30.52 Time building geometry restraints manager: 37.91 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.18 - 1.31: 14430 1.31 - 1.43: 31086 1.43 - 1.56: 53964 1.56 - 1.69: 1380 1.69 - 1.82: 420 Bond restraints: 101280 Sorted by residual: bond pdb=" C LYSAV 9 " pdb=" O LYSAV 9 " ideal model delta sigma weight residual 1.235 1.177 0.058 1.22e-02 6.72e+03 2.25e+01 bond pdb=" C LYS t 9 " pdb=" O LYS t 9 " ideal model delta sigma weight residual 1.235 1.177 0.058 1.22e-02 6.72e+03 2.25e+01 bond pdb=" C LYS l 9 " pdb=" O LYS l 9 " ideal model delta sigma weight residual 1.235 1.177 0.058 1.22e-02 6.72e+03 2.23e+01 bond pdb=" C LYS h 9 " pdb=" O LYS h 9 " ideal model delta sigma weight residual 1.235 1.177 0.057 1.22e-02 6.72e+03 2.22e+01 bond pdb=" C LYSA3 9 " pdb=" O LYSA3 9 " ideal model delta sigma weight residual 1.235 1.177 0.057 1.22e-02 6.72e+03 2.21e+01 ... (remaining 101275 not shown) Histogram of bond angle deviations from ideal: 98.35 - 105.48: 4242 105.48 - 112.61: 53545 112.61 - 119.75: 35355 119.75 - 126.88: 44149 126.88 - 134.02: 3019 Bond angle restraints: 140310 Sorted by residual: angle pdb=" N MET 7 120 " pdb=" CA MET 7 120 " pdb=" C MET 7 120 " ideal model delta sigma weight residual 110.33 115.11 -4.78 1.29e+00 6.01e-01 1.37e+01 angle pdb=" N MET L 120 " pdb=" CA MET L 120 " pdb=" C MET L 120 " ideal model delta sigma weight residual 110.33 115.11 -4.78 1.29e+00 6.01e-01 1.37e+01 angle pdb=" N MET T 120 " pdb=" CA MET T 120 " pdb=" C MET T 120 " ideal model delta sigma weight residual 110.33 115.11 -4.78 1.29e+00 6.01e-01 1.37e+01 angle pdb=" N MET 3 120 " pdb=" CA MET 3 120 " pdb=" C MET 3 120 " ideal model delta sigma weight residual 110.33 115.10 -4.77 1.29e+00 6.01e-01 1.37e+01 angle pdb=" N MET D 120 " pdb=" CA MET D 120 " pdb=" C MET D 120 " ideal model delta sigma weight residual 110.33 115.10 -4.77 1.29e+00 6.01e-01 1.36e+01 ... (remaining 140305 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.41: 48990 17.41 - 34.83: 6330 34.83 - 52.24: 2610 52.24 - 69.65: 660 69.65 - 87.07: 150 Dihedral angle restraints: 58740 sinusoidal: 27690 harmonic: 31050 Sorted by residual: dihedral pdb=" CA METBU 120 " pdb=" C METBU 120 " pdb=" N GLNBU 121 " pdb=" CA GLNBU 121 " ideal model delta harmonic sigma weight residual 180.00 151.05 28.95 0 5.00e+00 4.00e-02 3.35e+01 dihedral pdb=" CA MET g 120 " pdb=" C MET g 120 " pdb=" N GLN g 121 " pdb=" CA GLN g 121 " ideal model delta harmonic sigma weight residual 180.00 151.06 28.94 0 5.00e+00 4.00e-02 3.35e+01 dihedral pdb=" CA MET T 120 " pdb=" C MET T 120 " pdb=" N GLN T 121 " pdb=" CA GLN T 121 " ideal model delta harmonic sigma weight residual 180.00 151.06 28.94 0 5.00e+00 4.00e-02 3.35e+01 ... (remaining 58737 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.034: 9694 0.034 - 0.067: 4048 0.067 - 0.101: 1580 0.101 - 0.134: 370 0.134 - 0.168: 88 Chirality restraints: 15780 Sorted by residual: chirality pdb=" CB ILE g 100 " pdb=" CA ILE g 100 " pdb=" CG1 ILE g 100 " pdb=" CG2 ILE g 100 " both_signs ideal model delta sigma weight residual False 2.64 2.48 0.17 2.00e-01 2.50e+01 7.02e-01 chirality pdb=" CB ILE X 100 " pdb=" CA ILE X 100 " pdb=" CG1 ILE X 100 " pdb=" CG2 ILE X 100 " both_signs ideal model delta sigma weight residual False 2.64 2.48 0.17 2.00e-01 2.50e+01 6.86e-01 chirality pdb=" CB ILEBM 100 " pdb=" CA ILEBM 100 " pdb=" CG1 ILEBM 100 " pdb=" CG2 ILEBM 100 " both_signs ideal model delta sigma weight residual False 2.64 2.48 0.17 2.00e-01 2.50e+01 6.85e-01 ... (remaining 15777 not shown) Planarity restraints: 15240 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TRPBU 41 " 0.018 2.00e-02 2.50e+03 1.85e-02 8.60e+00 pdb=" CG TRPBU 41 " -0.049 2.00e-02 2.50e+03 pdb=" CD1 TRPBU 41 " 0.025 2.00e-02 2.50e+03 pdb=" CD2 TRPBU 41 " -0.000 2.00e-02 2.50e+03 pdb=" NE1 TRPBU 41 " -0.002 2.00e-02 2.50e+03 pdb=" CE2 TRPBU 41 " -0.001 2.00e-02 2.50e+03 pdb=" CE3 TRPBU 41 " 0.005 2.00e-02 2.50e+03 pdb=" CZ2 TRPBU 41 " -0.001 2.00e-02 2.50e+03 pdb=" CZ3 TRPBU 41 " 0.003 2.00e-02 2.50e+03 pdb=" CH2 TRPBU 41 " 0.002 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRPAQ 41 " 0.017 2.00e-02 2.50e+03 1.85e-02 8.57e+00 pdb=" CG TRPAQ 41 " -0.049 2.00e-02 2.50e+03 pdb=" CD1 TRPAQ 41 " 0.025 2.00e-02 2.50e+03 pdb=" CD2 TRPAQ 41 " 0.000 2.00e-02 2.50e+03 pdb=" NE1 TRPAQ 41 " -0.002 2.00e-02 2.50e+03 pdb=" CE2 TRPAQ 41 " -0.001 2.00e-02 2.50e+03 pdb=" CE3 TRPAQ 41 " 0.005 2.00e-02 2.50e+03 pdb=" CZ2 TRPAQ 41 " -0.000 2.00e-02 2.50e+03 pdb=" CZ3 TRPAQ 41 " 0.004 2.00e-02 2.50e+03 pdb=" CH2 TRPAQ 41 " 0.001 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP T 41 " -0.018 2.00e-02 2.50e+03 1.85e-02 8.52e+00 pdb=" CG TRP T 41 " 0.049 2.00e-02 2.50e+03 pdb=" CD1 TRP T 41 " -0.025 2.00e-02 2.50e+03 pdb=" CD2 TRP T 41 " 0.000 2.00e-02 2.50e+03 pdb=" NE1 TRP T 41 " 0.002 2.00e-02 2.50e+03 pdb=" CE2 TRP T 41 " 0.001 2.00e-02 2.50e+03 pdb=" CE3 TRP T 41 " -0.005 2.00e-02 2.50e+03 pdb=" CZ2 TRP T 41 " 0.000 2.00e-02 2.50e+03 pdb=" CZ3 TRP T 41 " -0.004 2.00e-02 2.50e+03 pdb=" CH2 TRP T 41 " -0.001 2.00e-02 2.50e+03 ... (remaining 15237 not shown) Histogram of nonbonded interaction distances: 1.47 - 2.16: 117 2.16 - 2.84: 34215 2.84 - 3.53: 148236 3.53 - 4.21: 219354 4.21 - 4.90: 372143 Nonbonded interactions: 774065 Sorted by model distance: nonbonded pdb=" OE2 GLU w 118 " pdb=" CA GLYAB 74 " model vdw 1.473 3.440 nonbonded pdb=" OE2 GLU g 118 " pdb=" CA GLY l 74 " model vdw 1.473 3.440 nonbonded pdb=" OE2 GLUAQ 118 " pdb=" CA GLYAV 74 " model vdw 1.473 3.440 nonbonded pdb=" OE2 GLUBM 118 " pdb=" CA GLYBR 74 " model vdw 1.473 3.440 nonbonded pdb=" OE2 GLU T 118 " pdb=" CA GLY Y 74 " model vdw 1.473 3.440 ... (remaining 774060 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain '0' selection = chain '1' selection = chain '2' selection = chain '5' selection = chain '6' selection = chain '9' selection = chain 'A0' selection = chain 'A1' selection = chain 'A4' selection = chain 'A5' selection = chain 'A8' selection = chain 'A9' selection = chain 'AC' selection = chain 'AD' selection = chain 'AG' selection = chain 'AH' selection = chain 'AK' selection = chain 'AL' selection = chain 'AO' selection = chain 'AP' selection = chain 'AS' selection = chain 'AT' selection = chain 'AW' selection = chain 'AX' selection = chain 'B' selection = chain 'BC' selection = chain 'BD' selection = chain 'BG' selection = chain 'BH' selection = chain 'BK' selection = chain 'BL' selection = chain 'BO' selection = chain 'BP' selection = chain 'BS' selection = chain 'BT' selection = chain 'C' selection = chain 'F' selection = chain 'G' selection = chain 'J' selection = chain 'K' selection = chain 'N' selection = chain 'O' selection = chain 'R' selection = chain 'S' selection = chain 'V' selection = chain 'W' selection = chain 'Z' selection = chain 'b' selection = chain 'e' selection = chain 'f' selection = chain 'i' selection = chain 'j' selection = chain 'm' selection = chain 'n' selection = chain 'q' selection = chain 'r' selection = chain 'u' selection = chain 'v' selection = chain 'y' selection = chain 'z' } ncs_group { reference = chain '3' selection = chain '7' selection = chain 'A' selection = chain 'A2' selection = chain 'A6' selection = chain 'AA' selection = chain 'AE' selection = chain 'AI' selection = chain 'AM' selection = chain 'AQ' selection = chain 'AU' selection = chain 'AY' selection = chain 'BA' selection = chain 'BE' selection = chain 'BI' selection = chain 'BM' selection = chain 'BQ' selection = chain 'BU' selection = chain 'D' selection = chain 'H' selection = chain 'L' selection = chain 'P' selection = chain 'T' selection = chain 'X' selection = chain 'c' selection = chain 'g' selection = chain 'k' selection = chain 'o' selection = chain 's' selection = chain 'w' } ncs_group { reference = chain '4' selection = chain '8' selection = chain 'A3' selection = chain 'A7' selection = chain 'AB' selection = chain 'AF' selection = chain 'AJ' selection = chain 'AN' selection = chain 'AR' selection = chain 'AV' selection = chain 'AZ' selection = chain 'BB' selection = chain 'BF' selection = chain 'BJ' selection = chain 'BN' selection = chain 'BR' selection = chain 'BV' selection = chain 'E' selection = chain 'I' selection = chain 'M' selection = chain 'Q' selection = chain 'U' selection = chain 'Y' selection = chain 'a' selection = chain 'd' selection = chain 'h' selection = chain 'l' selection = chain 'p' selection = chain 't' selection = chain 'x' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as 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: 2.630 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.100 Extract box with map and model: 11.250 Check model and map are aligned: 1.110 Set scattering table: 0.710 Process input model: 206.640 Find NCS groups from input model: 5.330 Set up NCS constraints: 2.230 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:2.650 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 232.680 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8313 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 : 0.006 0.058 101280 Z= 0.397 Angle : 0.880 9.594 140310 Z= 0.505 Chirality : 0.044 0.168 15780 Planarity : 0.005 0.051 15240 Dihedral : 18.487 87.065 38940 Min Nonbonded Distance : 1.473 Molprobity Statistics. All-atom Clashscore : 20.10 Ramachandran Plot: Outliers : 0.58 % Allowed : 6.66 % Favored : 92.76 % Rotamer: Outliers : 0.00 % Allowed : 0.35 % Favored : 99.65 % 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: -1.20 (0.08), residues: 10380 helix: -0.19 (0.06), residues: 6150 sheet: None (None), residues: 0 loop : -1.63 (0.09), residues: 4230 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.049 0.004 TRPBU 41 HIS 0.005 0.001 HIS L 30 PHE 0.010 0.002 PHEAR 28 TYR 0.033 0.002 TYR 3 91 ARG 0.004 0.001 ARGAN 108 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20760 Ramachandran restraints generated. 10380 Oldfield, 0 Emsley, 10380 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20760 Ramachandran restraints generated. 10380 Oldfield, 0 Emsley, 10380 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4742 residues out of total 8850 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 4742 time to evaluate : 7.781 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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: D 15 ARG cc_start: 0.9057 (ttm110) cc_final: 0.8687 (ttm-80) REVERT: D 24 ASN cc_start: 0.8654 (m-40) cc_final: 0.8280 (m-40) REVERT: D 52 GLN cc_start: 0.8470 (mm-40) cc_final: 0.7755 (tt0) REVERT: D 109 THR cc_start: 0.9729 (p) cc_final: 0.9433 (p) REVERT: D 114 ASN cc_start: 0.8709 (m-40) cc_final: 0.8380 (m-40) REVERT: D 149 ASP cc_start: 0.8977 (t0) cc_final: 0.8746 (t0) REVERT: E 32 MET cc_start: 0.8782 (mtm) cc_final: 0.8120 (mtt) REVERT: E 38 LYS cc_start: 0.8932 (tptm) cc_final: 0.8726 (tppt) REVERT: E 54 ASN cc_start: 0.8480 (m110) cc_final: 0.8237 (m110) REVERT: E 61 ASN cc_start: 0.8320 (t0) cc_final: 0.8007 (t0) REVERT: E 77 PHE cc_start: 0.8933 (t80) cc_final: 0.7205 (m-80) REVERT: E 80 TRP cc_start: 0.8533 (m100) cc_final: 0.7892 (t60) REVERT: E 95 LYS cc_start: 0.9065 (mmtt) cc_final: 0.8421 (mttp) REVERT: E 102 TYR cc_start: 0.9034 (t80) cc_final: 0.8708 (t80) REVERT: E 116 LYS cc_start: 0.9307 (mttm) cc_final: 0.8989 (mmtp) REVERT: H 106 GLU cc_start: 0.6969 (mp0) cc_final: 0.6761 (mp0) REVERT: H 109 THR cc_start: 0.9416 (p) cc_final: 0.9009 (p) REVERT: H 114 ASN cc_start: 0.8840 (m-40) cc_final: 0.8600 (m110) REVERT: H 123 MET cc_start: 0.7758 (tmm) cc_final: 0.7118 (ttt) REVERT: H 155 THR cc_start: 0.9314 (p) cc_final: 0.8734 (p) REVERT: I 54 ASN cc_start: 0.8474 (m110) cc_final: 0.8229 (m110) REVERT: I 85 GLU cc_start: 0.9007 (tp30) cc_final: 0.8623 (tp30) REVERT: I 95 LYS cc_start: 0.9034 (mmtt) cc_final: 0.8670 (mmmm) REVERT: I 130 VAL cc_start: 0.8680 (t) cc_final: 0.8431 (p) REVERT: I 178 THR cc_start: 0.8863 (t) cc_final: 0.8647 (t) REVERT: L 52 GLN cc_start: 0.8278 (mm-40) cc_final: 0.8037 (mm-40) REVERT: L 114 ASN cc_start: 0.8114 (m-40) cc_final: 0.7520 (m110) REVERT: L 123 MET cc_start: 0.8449 (tmm) cc_final: 0.8072 (tmm) REVERT: L 146 HIS cc_start: 0.8828 (p-80) cc_final: 0.8602 (p-80) REVERT: L 155 THR cc_start: 0.8753 (p) cc_final: 0.7751 (p) REVERT: M 43 GLN cc_start: 0.8517 (mp10) cc_final: 0.8299 (mp10) REVERT: M 54 ASN cc_start: 0.8148 (m110) cc_final: 0.7903 (m110) REVERT: M 84 ASN cc_start: 0.8938 (m-40) cc_final: 0.8621 (t0) REVERT: M 92 LEU cc_start: 0.9650 (mp) cc_final: 0.9405 (mp) REVERT: M 127 LYS cc_start: 0.8808 (tmmt) cc_final: 0.8430 (ttpt) REVERT: P 10 GLN cc_start: 0.8788 (tp-100) cc_final: 0.8449 (tp40) REVERT: P 21 PHE cc_start: 0.8984 (t80) cc_final: 0.8669 (t80) REVERT: P 60 ASP cc_start: 0.8229 (t0) cc_final: 0.8011 (t70) REVERT: P 109 THR cc_start: 0.9427 (p) cc_final: 0.9139 (p) REVERT: P 146 HIS cc_start: 0.8731 (p-80) cc_final: 0.8131 (p-80) REVERT: P 149 ASP cc_start: 0.8270 (t0) cc_final: 0.8027 (t0) REVERT: P 154 LEU cc_start: 0.8651 (mt) cc_final: 0.8336 (mt) REVERT: Q 81 GLN cc_start: 0.8670 (pt0) cc_final: 0.8445 (pm20) REVERT: Q 102 TYR cc_start: 0.8998 (t80) cc_final: 0.8587 (t80) REVERT: Q 111 GLN cc_start: 0.8845 (pp30) cc_final: 0.8406 (pt0) REVERT: T 54 THR cc_start: 0.9077 (p) cc_final: 0.8874 (t) REVERT: T 60 ASP cc_start: 0.8147 (t0) cc_final: 0.7798 (t70) REVERT: T 89 MET cc_start: 0.8364 (mmm) cc_final: 0.8156 (mmt) REVERT: T 108 LEU cc_start: 0.9299 (tt) cc_final: 0.9020 (tt) REVERT: T 109 THR cc_start: 0.9207 (p) cc_final: 0.8794 (p) REVERT: T 142 ASP cc_start: 0.9060 (p0) cc_final: 0.8850 (p0) REVERT: U 105 TYR cc_start: 0.7250 (t80) cc_final: 0.6901 (t80) REVERT: X 55 TYR cc_start: 0.9164 (t80) cc_final: 0.8937 (t80) REVERT: X 58 ILE cc_start: 0.9293 (tp) cc_final: 0.9074 (tp) REVERT: X 60 ASP cc_start: 0.8206 (t0) cc_final: 0.7279 (t0) REVERT: X 77 LYS cc_start: 0.9020 (tmmt) cc_final: 0.8805 (ttpt) REVERT: X 109 THR cc_start: 0.9244 (p) cc_final: 0.8630 (p) REVERT: X 123 MET cc_start: 0.8256 (tmm) cc_final: 0.8041 (tmm) REVERT: X 142 ASP cc_start: 0.9133 (p0) cc_final: 0.8755 (p0) REVERT: X 146 HIS cc_start: 0.8395 (p-80) cc_final: 0.8119 (p-80) REVERT: X 152 LYS cc_start: 0.8633 (ptpp) cc_final: 0.8175 (ptmm) REVERT: X 154 LEU cc_start: 0.8908 (mt) cc_final: 0.8425 (mt) REVERT: X 156 ASP cc_start: 0.9019 (m-30) cc_final: 0.8630 (m-30) REVERT: X 159 ASP cc_start: 0.9116 (p0) cc_final: 0.8798 (p0) REVERT: Y 54 ASN cc_start: 0.8389 (m110) cc_final: 0.8001 (m110) REVERT: Y 62 GLN cc_start: 0.8267 (mm110) cc_final: 0.7992 (mm-40) REVERT: Y 121 GLU cc_start: 0.8596 (tp30) cc_final: 0.8364 (tp30) REVERT: Y 178 THR cc_start: 0.8543 (t) cc_final: 0.7543 (t) REVERT: Y 188 SER cc_start: 0.8166 (p) cc_final: 0.7741 (m) REVERT: 3 98 ASN cc_start: 0.9208 (m-40) cc_final: 0.8893 (m110) REVERT: 3 109 THR cc_start: 0.9360 (p) cc_final: 0.9000 (p) REVERT: 3 119 LEU cc_start: 0.9591 (mt) cc_final: 0.9348 (mt) REVERT: 3 123 MET cc_start: 0.8379 (tmm) cc_final: 0.7835 (tmm) REVERT: 3 142 ASP cc_start: 0.9244 (p0) cc_final: 0.8780 (p0) REVERT: 3 149 ASP cc_start: 0.8689 (t0) cc_final: 0.8431 (t0) REVERT: 4 43 GLN cc_start: 0.8864 (mp10) cc_final: 0.8478 (mp10) REVERT: 4 55 ILE cc_start: 0.9299 (mm) cc_final: 0.9085 (mm) REVERT: 4 61 ASN cc_start: 0.8597 (t0) cc_final: 0.8318 (t0) REVERT: 4 104 LYS cc_start: 0.8286 (ttpp) cc_final: 0.8045 (tttm) REVERT: 4 161 LEU cc_start: 0.8443 (mp) cc_final: 0.8098 (mp) REVERT: 4 188 SER cc_start: 0.6991 (p) cc_final: 0.6604 (m) REVERT: 4 191 GLU cc_start: 0.8694 (mp0) cc_final: 0.8409 (mp0) REVERT: 7 55 TYR cc_start: 0.9325 (t80) cc_final: 0.9000 (t80) REVERT: 7 149 ASP cc_start: 0.8660 (t0) cc_final: 0.8088 (t0) REVERT: 8 32 MET cc_start: 0.8607 (mtm) cc_final: 0.8350 (mtp) REVERT: 8 38 LYS cc_start: 0.8977 (tptm) cc_final: 0.8735 (tppt) REVERT: 8 116 LYS cc_start: 0.9171 (mttm) cc_final: 0.8551 (mtmm) REVERT: 8 121 GLU cc_start: 0.9038 (tp30) cc_final: 0.8678 (tm-30) REVERT: 8 127 LYS cc_start: 0.9435 (tmmt) cc_final: 0.8955 (pttt) REVERT: 8 143 ASP cc_start: 0.8646 (t70) cc_final: 0.8303 (t70) REVERT: c 48 LYS cc_start: 0.8836 (tppt) cc_final: 0.8388 (tptp) REVERT: c 55 TYR cc_start: 0.9442 (t80) cc_final: 0.9141 (t80) REVERT: c 74 VAL cc_start: 0.9483 (t) cc_final: 0.9159 (p) REVERT: c 95 VAL cc_start: 0.9376 (t) cc_final: 0.9094 (p) REVERT: c 96 VAL cc_start: 0.8982 (p) cc_final: 0.8757 (p) REVERT: c 115 TYR cc_start: 0.8435 (t80) cc_final: 0.8040 (t80) REVERT: c 123 MET cc_start: 0.9074 (tmm) cc_final: 0.8533 (tmm) REVERT: c 162 LEU cc_start: 0.9029 (mt) cc_final: 0.8782 (mt) REVERT: d 50 LYS cc_start: 0.9031 (ttpt) cc_final: 0.8794 (ttmt) REVERT: d 54 ASN cc_start: 0.7757 (m110) cc_final: 0.7538 (m110) REVERT: d 84 ASN cc_start: 0.8273 (m-40) cc_final: 0.7910 (t0) REVERT: d 100 PHE cc_start: 0.8809 (t80) cc_final: 0.8507 (t80) REVERT: d 121 GLU cc_start: 0.8622 (tp30) cc_final: 0.8230 (tm-30) REVERT: d 143 ASP cc_start: 0.8086 (t70) cc_final: 0.7695 (t70) REVERT: d 152 ASP cc_start: 0.8234 (p0) cc_final: 0.7981 (p0) REVERT: g 48 LYS cc_start: 0.8406 (tppt) cc_final: 0.8166 (tptp) REVERT: g 55 TYR cc_start: 0.9381 (t80) cc_final: 0.9147 (t80) REVERT: g 77 LYS cc_start: 0.9056 (tmmt) cc_final: 0.8615 (ttpt) REVERT: g 78 TYR cc_start: 0.8880 (m-10) cc_final: 0.8204 (m-80) REVERT: g 103 TYR cc_start: 0.7938 (t80) cc_final: 0.7238 (t80) REVERT: h 43 GLN cc_start: 0.8388 (mp10) cc_final: 0.7768 (mp10) REVERT: h 54 ASN cc_start: 0.8290 (m110) cc_final: 0.7609 (m110) REVERT: h 102 TYR cc_start: 0.8818 (t80) cc_final: 0.8533 (t80) REVERT: k 55 TYR cc_start: 0.9312 (t80) cc_final: 0.9016 (t80) REVERT: k 78 TYR cc_start: 0.8954 (m-10) cc_final: 0.8324 (m-10) REVERT: k 80 ILE cc_start: 0.9145 (mm) cc_final: 0.8882 (mt) REVERT: l 102 TYR cc_start: 0.9030 (t80) cc_final: 0.8815 (t80) REVERT: l 117 LYS cc_start: 0.9255 (ttmt) cc_final: 0.8754 (mtmm) REVERT: l 143 ASP cc_start: 0.8864 (t70) cc_final: 0.8380 (t70) REVERT: l 148 ILE cc_start: 0.9602 (tp) cc_final: 0.9388 (tp) REVERT: o 31 VAL cc_start: 0.9606 (t) cc_final: 0.9377 (p) REVERT: o 60 ASP cc_start: 0.8179 (t0) cc_final: 0.7897 (t70) REVERT: o 123 MET cc_start: 0.8512 (tmm) cc_final: 0.8230 (tmm) REVERT: o 155 THR cc_start: 0.9258 (p) cc_final: 0.9044 (p) REVERT: p 32 MET cc_start: 0.8245 (mtm) cc_final: 0.7556 (mtt) REVERT: p 57 THR cc_start: 0.8851 (m) cc_final: 0.8528 (p) REVERT: p 127 LYS cc_start: 0.9340 (tmmt) cc_final: 0.8949 (ttmt) REVERT: p 143 ASP cc_start: 0.8588 (t70) cc_final: 0.8242 (t70) REVERT: p 184 THR cc_start: 0.8079 (t) cc_final: 0.7763 (p) REVERT: p 199 GLU cc_start: 0.8562 (tm-30) cc_final: 0.7957 (tm-30) REVERT: s 9 SER cc_start: 0.8477 (t) cc_final: 0.7946 (p) REVERT: s 21 PHE cc_start: 0.9046 (t80) cc_final: 0.8829 (t80) REVERT: s 24 ASN cc_start: 0.9179 (m-40) cc_final: 0.8933 (m-40) REVERT: s 76 GLU cc_start: 0.8720 (tp30) cc_final: 0.8438 (tp30) REVERT: s 113 ASP cc_start: 0.8790 (m-30) cc_final: 0.8566 (m-30) REVERT: s 114 ASN cc_start: 0.8356 (m-40) cc_final: 0.7771 (m-40) REVERT: s 146 HIS cc_start: 0.8842 (p-80) cc_final: 0.8609 (p-80) REVERT: s 149 ASP cc_start: 0.8222 (t0) cc_final: 0.7956 (t0) REVERT: s 156 ASP cc_start: 0.9135 (m-30) cc_final: 0.8653 (m-30) REVERT: s 158 GLU cc_start: 0.8534 (mp0) cc_final: 0.8269 (pm20) REVERT: t 43 GLN cc_start: 0.8333 (mp10) cc_final: 0.8065 (mp10) REVERT: t 127 LYS cc_start: 0.9407 (tmmt) cc_final: 0.9020 (ttpp) REVERT: w 10 GLN cc_start: 0.8123 (tp-100) cc_final: 0.7908 (mm110) REVERT: w 24 ASN cc_start: 0.8373 (m-40) cc_final: 0.8171 (t0) REVERT: w 28 THR cc_start: 0.8920 (m) cc_final: 0.8538 (m) REVERT: w 36 VAL cc_start: 0.9326 (t) cc_final: 0.9109 (p) REVERT: w 47 ASP cc_start: 0.7154 (t0) cc_final: 0.6893 (t0) REVERT: w 48 LYS cc_start: 0.8810 (tppt) cc_final: 0.8313 (tptp) REVERT: w 58 ILE cc_start: 0.9508 (tp) cc_final: 0.9231 (tp) REVERT: w 60 ASP cc_start: 0.8215 (t0) cc_final: 0.7882 (t70) REVERT: w 76 GLU cc_start: 0.8624 (tp30) cc_final: 0.8313 (tp30) REVERT: w 106 GLU cc_start: 0.7012 (mp0) cc_final: 0.6757 (mp0) REVERT: w 114 ASN cc_start: 0.8212 (m-40) cc_final: 0.7610 (m110) REVERT: w 142 ASP cc_start: 0.9085 (p0) cc_final: 0.8435 (p0) REVERT: w 152 LYS cc_start: 0.8970 (ptpp) cc_final: 0.8620 (mmmm) REVERT: w 155 THR cc_start: 0.9385 (p) cc_final: 0.8757 (p) REVERT: w 156 ASP cc_start: 0.9153 (m-30) cc_final: 0.8791 (m-30) REVERT: x 50 LYS cc_start: 0.9212 (ttpt) cc_final: 0.8873 (ttpt) REVERT: x 54 ASN cc_start: 0.8439 (m110) cc_final: 0.7998 (m110) REVERT: x 61 ASN cc_start: 0.8364 (t0) cc_final: 0.8161 (t0) REVERT: x 121 GLU cc_start: 0.8672 (tp30) cc_final: 0.8429 (tp30) REVERT: x 124 ASN cc_start: 0.9077 (m-40) cc_final: 0.8730 (m-40) REVERT: x 155 VAL cc_start: 0.9397 (t) cc_final: 0.9189 (m) REVERT: x 191 GLU cc_start: 0.8775 (mp0) cc_final: 0.8447 (mp0) REVERT: x 192 SER cc_start: 0.8643 (m) cc_final: 0.7915 (t) REVERT: AA 23 MET cc_start: 0.8331 (mtm) cc_final: 0.8047 (mtp) REVERT: AA 106 GLU cc_start: 0.7804 (mp0) cc_final: 0.7576 (mp0) REVERT: AA 109 THR cc_start: 0.9426 (p) cc_final: 0.8507 (p) REVERT: AA 113 ASP cc_start: 0.8850 (m-30) cc_final: 0.8429 (m-30) REVERT: AA 114 ASN cc_start: 0.8340 (m-40) cc_final: 0.7609 (m110) REVERT: AA 136 TYR cc_start: 0.7913 (m-80) cc_final: 0.7300 (m-80) REVERT: AA 142 ASP cc_start: 0.8854 (p0) cc_final: 0.8429 (p0) REVERT: AA 144 LYS cc_start: 0.8793 (tmmt) cc_final: 0.8542 (mmmt) REVERT: AA 152 LYS cc_start: 0.8796 (ptpp) cc_final: 0.8515 (ptpt) REVERT: AA 155 THR cc_start: 0.9111 (p) cc_final: 0.8843 (p) REVERT: AB 54 ASN cc_start: 0.7852 (m110) cc_final: 0.7496 (m-40) REVERT: AB 95 LYS cc_start: 0.9235 (mmtt) cc_final: 0.8304 (mmtp) REVERT: AB 96 GLU cc_start: 0.8632 (mt-10) cc_final: 0.8289 (mm-30) REVERT: AB 124 ASN cc_start: 0.9126 (m-40) cc_final: 0.8756 (m-40) REVERT: AB 143 ASP cc_start: 0.8465 (t70) cc_final: 0.8228 (t70) REVERT: AB 163 ASN cc_start: 0.8264 (m-40) cc_final: 0.8064 (m110) REVERT: AB 165 TYR cc_start: 0.9076 (m-10) cc_final: 0.8813 (m-10) REVERT: AB 191 GLU cc_start: 0.8950 (mp0) cc_final: 0.8550 (mp0) REVERT: A 36 VAL cc_start: 0.9497 (t) cc_final: 0.9201 (p) REVERT: A 91 TYR cc_start: 0.7397 (m-10) cc_final: 0.7011 (m-10) REVERT: A 114 ASN cc_start: 0.8336 (m-40) cc_final: 0.7939 (m110) REVERT: A 120 MET cc_start: 0.8524 (mpp) cc_final: 0.8321 (mpp) REVERT: A 156 ASP cc_start: 0.9069 (m-30) cc_final: 0.8670 (m-30) REVERT: a 42 GLU cc_start: 0.8814 (mm-30) cc_final: 0.8532 (mp0) REVERT: a 85 GLU cc_start: 0.8995 (tp30) cc_final: 0.8767 (tp30) REVERT: AE 24 ASN cc_start: 0.8925 (m-40) cc_final: 0.8507 (m-40) REVERT: AE 48 LYS cc_start: 0.9134 (tppt) cc_final: 0.8629 (tppt) REVERT: AE 55 TYR cc_start: 0.9238 (t80) cc_final: 0.8963 (t80) REVERT: AE 74 VAL cc_start: 0.9545 (t) cc_final: 0.9340 (t) REVERT: AE 113 ASP cc_start: 0.9119 (m-30) cc_final: 0.8806 (m-30) REVERT: AE 123 MET cc_start: 0.8201 (tmm) cc_final: 0.7842 (ttt) REVERT: AE 142 ASP cc_start: 0.9088 (p0) cc_final: 0.8862 (p0) REVERT: AE 149 ASP cc_start: 0.8801 (t0) cc_final: 0.7808 (t0) REVERT: AE 155 THR cc_start: 0.9294 (p) cc_final: 0.8996 (p) REVERT: AF 42 GLU cc_start: 0.8532 (mm-30) cc_final: 0.8293 (mp0) REVERT: AF 96 GLU cc_start: 0.8925 (mt-10) cc_final: 0.8441 (mp0) REVERT: AI 139 ILE cc_start: 0.9426 (mt) cc_final: 0.9219 (tp) REVERT: AI 154 LEU cc_start: 0.8347 (mt) cc_final: 0.7971 (mt) REVERT: AI 157 ILE cc_start: 0.9201 (tt) cc_final: 0.8984 (tt) REVERT: AJ 38 LYS cc_start: 0.8754 (tptm) cc_final: 0.8011 (ttmm) REVERT: AJ 42 GLU cc_start: 0.8685 (mm-30) cc_final: 0.8391 (mp0) REVERT: AJ 43 GLN cc_start: 0.8968 (mp10) cc_final: 0.8535 (mp10) REVERT: AJ 191 GLU cc_start: 0.9318 (mp0) cc_final: 0.8911 (mp0) REVERT: AM 54 THR cc_start: 0.9360 (p) cc_final: 0.8947 (t) REVERT: AM 76 GLU cc_start: 0.9038 (tp30) cc_final: 0.8732 (tp30) REVERT: AM 83 THR cc_start: 0.9040 (m) cc_final: 0.8656 (t) REVERT: AM 142 ASP cc_start: 0.8861 (p0) cc_final: 0.8448 (p0) REVERT: AM 149 ASP cc_start: 0.8567 (t0) cc_final: 0.7958 (t0) REVERT: AM 152 LYS cc_start: 0.9065 (ptpp) cc_final: 0.8617 (mmtp) REVERT: AM 159 ASP cc_start: 0.9216 (p0) cc_final: 0.8894 (p0) REVERT: AN 43 GLN cc_start: 0.9140 (mp10) cc_final: 0.8331 (mp10) REVERT: AN 69 SER cc_start: 0.8528 (p) cc_final: 0.8232 (p) REVERT: AN 95 LYS cc_start: 0.9381 (mmtt) cc_final: 0.8752 (mttp) REVERT: AN 127 LYS cc_start: 0.9387 (tmmt) cc_final: 0.9119 (pttt) REVERT: AN 143 ASP cc_start: 0.8792 (t70) cc_final: 0.8567 (t70) REVERT: AQ 52 GLN cc_start: 0.8910 (mm-40) cc_final: 0.8633 (mm110) REVERT: AQ 60 ASP cc_start: 0.7903 (t0) cc_final: 0.7528 (t0) REVERT: AQ 88 LEU cc_start: 0.8994 (mt) cc_final: 0.8772 (mt) REVERT: AQ 112 HIS cc_start: 0.8436 (t70) cc_final: 0.7713 (t-90) REVERT: AQ 123 MET cc_start: 0.8958 (tmm) cc_final: 0.8563 (tmm) REVERT: AQ 147 THR cc_start: 0.8979 (p) cc_final: 0.8224 (t) REVERT: AQ 158 GLU cc_start: 0.7892 (mp0) cc_final: 0.7434 (mp0) REVERT: AR 50 LYS cc_start: 0.8602 (ttpt) cc_final: 0.8318 (ttmt) REVERT: AR 69 SER cc_start: 0.8791 (p) cc_final: 0.8549 (p) REVERT: AR 95 LYS cc_start: 0.8976 (mmtt) cc_final: 0.8439 (mttm) REVERT: AR 102 TYR cc_start: 0.9319 (t80) cc_final: 0.9062 (t80) REVERT: AR 124 ASN cc_start: 0.8506 (m-40) cc_final: 0.8205 (m110) REVERT: AR 152 ASP cc_start: 0.7594 (p0) cc_final: 0.7290 (p0) REVERT: AR 184 THR cc_start: 0.8165 (t) cc_final: 0.7917 (p) REVERT: AR 198 GLU cc_start: 0.8606 (tp30) cc_final: 0.8396 (tm-30) REVERT: AU 28 THR cc_start: 0.9267 (m) cc_final: 0.9055 (m) REVERT: AU 74 VAL cc_start: 0.9348 (t) cc_final: 0.9011 (p) REVERT: AU 111 MET cc_start: 0.8508 (ttm) cc_final: 0.8294 (ttm) REVERT: AU 114 ASN cc_start: 0.8616 (m-40) cc_final: 0.8322 (m110) REVERT: AV 39 GLU cc_start: 0.8056 (tm-30) cc_final: 0.7757 (tm-30) REVERT: AV 50 LYS cc_start: 0.8944 (ttpt) cc_final: 0.8586 (ptmt) REVERT: AV 127 LYS cc_start: 0.9375 (tmmt) cc_final: 0.8786 (ptmt) REVERT: AV 170 LEU cc_start: 0.9307 (tp) cc_final: 0.9104 (tp) REVERT: AY 44 LYS cc_start: 0.9212 (mmmm) cc_final: 0.8825 (tptp) REVERT: AY 103 TYR cc_start: 0.8479 (t80) cc_final: 0.8241 (t80) REVERT: AY 109 THR cc_start: 0.9319 (p) cc_final: 0.8734 (p) REVERT: AY 113 ASP cc_start: 0.8750 (m-30) cc_final: 0.8475 (m-30) REVERT: AZ 25 TYR cc_start: 0.8726 (t80) cc_final: 0.8434 (t80) REVERT: AZ 45 TYR cc_start: 0.8601 (t80) cc_final: 0.8395 (t80) REVERT: AZ 49 GLU cc_start: 0.8826 (tt0) cc_final: 0.8237 (tt0) REVERT: AZ 121 GLU cc_start: 0.8869 (tp30) cc_final: 0.8013 (tp30) REVERT: AZ 127 LYS cc_start: 0.9473 (tmmt) cc_final: 0.9196 (ptmm) REVERT: AZ 170 LEU cc_start: 0.9350 (tp) cc_final: 0.9120 (tp) REVERT: A2 21 PHE cc_start: 0.8917 (t80) cc_final: 0.8424 (t80) REVERT: A2 24 ASN cc_start: 0.9021 (m-40) cc_final: 0.8808 (t0) REVERT: A2 36 VAL cc_start: 0.9044 (t) cc_final: 0.8776 (p) REVERT: A2 47 ASP cc_start: 0.7320 (t0) cc_final: 0.6533 (t0) REVERT: A2 76 GLU cc_start: 0.8972 (tp30) cc_final: 0.8644 (tp30) REVERT: A2 106 GLU cc_start: 0.6602 (mp0) cc_final: 0.6292 (mp0) REVERT: A2 111 MET cc_start: 0.8455 (ttm) cc_final: 0.7993 (ttm) REVERT: A2 114 ASN cc_start: 0.9079 (m-40) cc_final: 0.8523 (m110) REVERT: A2 155 THR cc_start: 0.9448 (p) cc_final: 0.9218 (p) REVERT: A2 159 ASP cc_start: 0.9266 (p0) cc_final: 0.8881 (p0) REVERT: A3 95 LYS cc_start: 0.9187 (mmtt) cc_final: 0.8975 (mttt) REVERT: A3 152 ASP cc_start: 0.8957 (p0) cc_final: 0.8689 (p0) REVERT: A6 24 ASN cc_start: 0.8854 (m-40) cc_final: 0.8507 (t0) REVERT: A6 42 VAL cc_start: 0.8475 (m) cc_final: 0.8216 (t) REVERT: A6 106 GLU cc_start: 0.7596 (mp0) cc_final: 0.7166 (mp0) REVERT: A6 142 ASP cc_start: 0.9341 (p0) cc_final: 0.8986 (p0) REVERT: A6 155 THR cc_start: 0.9362 (p) cc_final: 0.8566 (p) REVERT: A6 159 ASP cc_start: 0.9132 (p0) cc_final: 0.8710 (p0) REVERT: A7 15 ASP cc_start: 0.8957 (p0) cc_final: 0.8696 (p0) REVERT: A7 38 LYS cc_start: 0.9282 (tptm) cc_final: 0.9014 (tptt) REVERT: A7 50 LYS cc_start: 0.8972 (ttpt) cc_final: 0.8702 (ttmt) REVERT: A7 104 LYS cc_start: 0.9007 (ttpp) cc_final: 0.8716 (tttt) REVERT: A7 152 ASP cc_start: 0.8847 (p0) cc_final: 0.8565 (p0) REVERT: A7 163 ASN cc_start: 0.7833 (m-40) cc_final: 0.7524 (m110) REVERT: A7 165 TYR cc_start: 0.9139 (m-10) cc_final: 0.8671 (m-10) REVERT: A7 198 GLU cc_start: 0.8610 (tp30) cc_final: 0.8353 (tm-30) REVERT: BA 17 TYR cc_start: 0.8439 (t80) cc_final: 0.8234 (t80) REVERT: BA 78 TYR cc_start: 0.8666 (m-10) cc_final: 0.8371 (m-10) REVERT: BA 113 ASP cc_start: 0.8952 (m-30) cc_final: 0.8585 (m-30) REVERT: BA 152 LYS cc_start: 0.9462 (ptpp) cc_final: 0.9209 (ptmm) REVERT: BB 38 LYS cc_start: 0.9173 (tptm) cc_final: 0.7770 (tptt) REVERT: BB 39 GLU cc_start: 0.8343 (tm-30) cc_final: 0.7804 (tm-30) REVERT: BB 42 GLU cc_start: 0.8531 (mm-30) cc_final: 0.8324 (mp0) REVERT: BB 54 ASN cc_start: 0.7873 (m110) cc_final: 0.7613 (m-40) REVERT: BB 61 ASN cc_start: 0.8804 (t0) cc_final: 0.8525 (t0) REVERT: BB 121 GLU cc_start: 0.8936 (tp30) cc_final: 0.8682 (tm-30) REVERT: BB 143 ASP cc_start: 0.8400 (t70) cc_final: 0.8121 (t70) REVERT: BB 152 ASP cc_start: 0.8404 (p0) cc_final: 0.8081 (p0) REVERT: BB 191 GLU cc_start: 0.8789 (mp0) cc_final: 0.8504 (mp0) REVERT: BB 194 TYR cc_start: 0.8281 (m-80) cc_final: 0.7781 (m-80) REVERT: BE 32 LEU cc_start: 0.9051 (mt) cc_final: 0.8786 (mp) REVERT: BE 47 ASP cc_start: 0.6954 (t0) cc_final: 0.5658 (t0) REVERT: BE 149 ASP cc_start: 0.8524 (t0) cc_final: 0.8289 (t0) REVERT: BE 152 LYS cc_start: 0.9374 (ptpp) cc_final: 0.8976 (mtmm) REVERT: BE 154 LEU cc_start: 0.8929 (mt) cc_final: 0.8542 (mt) REVERT: BE 156 ASP cc_start: 0.9047 (m-30) cc_final: 0.8704 (m-30) REVERT: BE 158 GLU cc_start: 0.8424 (mp0) cc_final: 0.8052 (pm20) REVERT: BF 54 ASN cc_start: 0.7927 (m110) cc_final: 0.7312 (m110) REVERT: BF 95 LYS cc_start: 0.9155 (mmtt) cc_final: 0.8643 (mmtp) REVERT: BF 127 LYS cc_start: 0.9287 (tmmt) cc_final: 0.8984 (tmmt) REVERT: BF 148 ILE cc_start: 0.9395 (tp) cc_final: 0.9187 (tp) REVERT: BF 158 ASN cc_start: 0.9033 (t0) cc_final: 0.8630 (p0) REVERT: BF 184 THR cc_start: 0.9047 (t) cc_final: 0.8625 (p) REVERT: BI 48 LYS cc_start: 0.8885 (tppt) cc_final: 0.8192 (tppp) REVERT: BI 110 GLN cc_start: 0.8752 (pt0) cc_final: 0.8445 (mp10) REVERT: BI 113 ASP cc_start: 0.8894 (m-30) cc_final: 0.8497 (m-30) REVERT: BI 139 ILE cc_start: 0.9554 (mt) cc_final: 0.9139 (tp) REVERT: BI 142 ASP cc_start: 0.8783 (p0) cc_final: 0.8565 (p0) REVERT: BI 155 THR cc_start: 0.9172 (p) cc_final: 0.8762 (p) REVERT: BJ 38 LYS cc_start: 0.9118 (tptm) cc_final: 0.8770 (ttmm) REVERT: BJ 39 GLU cc_start: 0.7698 (tm-30) cc_final: 0.6870 (tm-30) REVERT: BJ 43 GLN cc_start: 0.8623 (mp10) cc_final: 0.8104 (mp10) REVERT: BJ 61 ASN cc_start: 0.8197 (t0) cc_final: 0.7994 (t0) REVERT: BJ 85 GLU cc_start: 0.8379 (tp30) cc_final: 0.8157 (tp30) REVERT: BJ 95 LYS cc_start: 0.9086 (mmtt) cc_final: 0.8857 (mmtt) REVERT: BJ 116 LYS cc_start: 0.9029 (mttm) cc_final: 0.8710 (ttmm) REVERT: BJ 127 LYS cc_start: 0.9263 (tmmt) cc_final: 0.8798 (pttm) REVERT: BJ 192 SER cc_start: 0.8553 (m) cc_final: 0.7896 (t) REVERT: BM 114 ASN cc_start: 0.8425 (m-40) cc_final: 0.8067 (m-40) REVERT: BM 135 ILE cc_start: 0.8375 (mp) cc_final: 0.8145 (mp) REVERT: BN 38 LYS cc_start: 0.8783 (tptm) cc_final: 0.8150 (tppt) REVERT: BN 39 GLU cc_start: 0.7466 (tm-30) cc_final: 0.7080 (tm-30) REVERT: BN 54 ASN cc_start: 0.8520 (m110) cc_final: 0.8077 (m110) REVERT: BN 95 LYS cc_start: 0.8638 (mmtt) cc_final: 0.7846 (ttmt) REVERT: BN 116 LYS cc_start: 0.9420 (mttm) cc_final: 0.8926 (ptpp) REVERT: BN 143 ASP cc_start: 0.8082 (t70) cc_final: 0.7535 (t70) REVERT: BQ 7 ARG cc_start: 0.5853 (mpt-90) cc_final: 0.5325 (ptt180) REVERT: BQ 60 ASP cc_start: 0.8303 (t0) cc_final: 0.8045 (t0) REVERT: BQ 68 LYS cc_start: 0.8481 (mttm) cc_final: 0.8121 (tmtt) REVERT: BQ 77 LYS cc_start: 0.9173 (tmmt) cc_final: 0.8653 (ttpt) REVERT: BQ 109 THR cc_start: 0.8867 (p) cc_final: 0.8321 (p) REVERT: BQ 111 MET cc_start: 0.8928 (ttm) cc_final: 0.8411 (ttt) REVERT: BQ 114 ASN cc_start: 0.8665 (m-40) cc_final: 0.8225 (m-40) REVERT: BQ 152 LYS cc_start: 0.8907 (ptpp) cc_final: 0.8567 (ptpp) REVERT: BR 38 LYS cc_start: 0.8966 (tptm) cc_final: 0.7642 (tppt) REVERT: BR 39 GLU cc_start: 0.7549 (tm-30) cc_final: 0.6943 (tm-30) REVERT: BR 158 ASN cc_start: 0.8811 (t0) cc_final: 0.8392 (t0) REVERT: BU 69 GLN cc_start: 0.9282 (tp-100) cc_final: 0.8939 (tp-100) REVERT: BU 70 VAL cc_start: 0.9325 (t) cc_final: 0.8975 (t) REVERT: BU 106 GLU cc_start: 0.6804 (mp0) cc_final: 0.6337 (mp0) REVERT: BU 114 ASN cc_start: 0.7771 (m-40) cc_final: 0.7292 (m-40) REVERT: BU 155 THR cc_start: 0.9404 (p) cc_final: 0.9131 (p) REVERT: BV 21 LYS cc_start: 0.8046 (mttp) cc_final: 0.7677 (mtmm) REVERT: BV 38 LYS cc_start: 0.8966 (tptm) cc_final: 0.8765 (tptp) REVERT: BV 43 GLN cc_start: 0.8172 (mp10) cc_final: 0.7900 (tt0) REVERT: BV 85 GLU cc_start: 0.8377 (tp30) cc_final: 0.7945 (tp30) REVERT: BV 121 GLU cc_start: 0.8384 (tp30) cc_final: 0.8155 (tp30) REVERT: BV 165 TYR cc_start: 0.8920 (m-10) cc_final: 0.8706 (m-80) outliers start: 0 outliers final: 0 residues processed: 4742 average time/residue: 0.9304 time to fit residues: 7600.1096 Evaluate side-chains 3003 residues out of total 8850 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 3003 time to evaluate : 7.821 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1080 random chunks: chunk 911 optimal weight: 9.9990 chunk 818 optimal weight: 6.9990 chunk 454 optimal weight: 0.8980 chunk 279 optimal weight: 3.9990 chunk 552 optimal weight: 10.0000 chunk 437 optimal weight: 7.9990 chunk 846 optimal weight: 4.9990 chunk 327 optimal weight: 1.9990 chunk 514 optimal weight: 5.9990 chunk 630 optimal weight: 5.9990 chunk 980 optimal weight: 6.9990 overall best weight: 3.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 24 ASN D 62 GLN D 114 ASN E 30 ASN E 158 ASN ** H 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 114 ASN I 163 ASN L 62 GLN L 114 ASN M 47 ASN M 163 ASN P 110 GLN Q 163 ASN ** T 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 73 GLN Y 30 ASN Y 163 ASN 4 30 ASN 4 124 ASN 7 30 HIS 7 110 GLN ** 8 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 98 ASN c 110 GLN ** g 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 30 ASN ** l 158 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 163 ASN ** o 112 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 121 GLN t 30 ASN w 62 GLN w 114 ASN x 158 ASN AA 98 ASN AB 158 ASN A 98 ASN ** A 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 114 ASN a 124 ASN a 158 ASN AE 73 GLN AE 110 GLN ** AF 158 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AF 180 HIS ** AI 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AJ 30 ASN AJ 54 ASN ** AJ 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AJ 163 ASN AM 121 GLN AN 30 ASN ** AN 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 112 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AR 14 ASN ** AR 158 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AU 85 GLN ** AU 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 112 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AU 114 ASN AU 121 GLN ** AV 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 158 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A2 114 ASN A3 14 ASN ** A3 124 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A3 180 HIS A6 56 ASN A7 30 ASN ** A7 124 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 112 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BE 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BE 121 GLN BF 30 ASN BI 73 GLN ** BI 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BJ 111 GLN BM 114 ASN ** BN 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BN 124 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BN 163 ASN BQ 10 GLN ** BQ 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BR 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BR 163 ASN BV 180 HIS Total number of N/Q/H flips: 61 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8433 moved from start: 0.3450 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.061 101280 Z= 0.295 Angle : 0.743 9.210 140310 Z= 0.404 Chirality : 0.042 0.208 15780 Planarity : 0.005 0.044 15240 Dihedral : 18.301 89.993 20040 Min Nonbonded Distance : 2.031 Molprobity Statistics. All-atom Clashscore : 14.25 Ramachandran Plot: Outliers : 0.58 % Allowed : 5.99 % Favored : 93.43 % Rotamer: Outliers : 5.62 % Allowed : 20.09 % Favored : 74.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.83 (0.08), residues: 10380 helix: 0.12 (0.06), residues: 6210 sheet: -0.53 (0.23), residues: 360 loop : -1.58 (0.10), residues: 3810 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.055 0.003 TRP 7 41 HIS 0.007 0.001 HIS g 30 PHE 0.026 0.002 PHEBE 138 TYR 0.035 0.002 TYR c 91 ARG 0.009 0.001 ARGA2 15 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20760 Ramachandran restraints generated. 10380 Oldfield, 0 Emsley, 10380 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20760 Ramachandran restraints generated. 10380 Oldfield, 0 Emsley, 10380 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3738 residues out of total 8850 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 487 poor density : 3251 time to evaluate : 7.788 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 52 GLN cc_start: 0.8676 (mm-40) cc_final: 0.7901 (tt0) REVERT: D 110 GLN cc_start: 0.8913 (mm-40) cc_final: 0.7932 (tp-100) REVERT: D 114 ASN cc_start: 0.8654 (m110) cc_final: 0.7717 (m110) REVERT: D 117 TYR cc_start: 0.8705 (OUTLIER) cc_final: 0.8437 (t80) REVERT: D 149 ASP cc_start: 0.9127 (t0) cc_final: 0.8785 (t0) REVERT: D 158 GLU cc_start: 0.9528 (pm20) cc_final: 0.9171 (pm20) REVERT: E 54 ASN cc_start: 0.8572 (m110) cc_final: 0.8369 (m110) REVERT: E 61 ASN cc_start: 0.8347 (t0) cc_final: 0.8091 (t0) REVERT: E 77 PHE cc_start: 0.9018 (t80) cc_final: 0.6895 (m-10) REVERT: E 102 TYR cc_start: 0.9098 (t80) cc_final: 0.8833 (t80) REVERT: E 127 LYS cc_start: 0.9259 (OUTLIER) cc_final: 0.9030 (tppt) REVERT: E 158 ASN cc_start: 0.9294 (OUTLIER) cc_final: 0.8808 (t0) REVERT: E 199 GLU cc_start: 0.8548 (tp30) cc_final: 0.8340 (tp30) REVERT: H 53 GLU cc_start: 0.7964 (mt-10) cc_final: 0.7694 (mt-10) REVERT: H 119 LEU cc_start: 0.9490 (tp) cc_final: 0.9255 (tp) REVERT: H 123 MET cc_start: 0.7656 (tmm) cc_final: 0.7140 (ttt) REVERT: H 155 THR cc_start: 0.9262 (p) cc_final: 0.8928 (p) REVERT: H 158 GLU cc_start: 0.9243 (pm20) cc_final: 0.9015 (pm20) REVERT: L 114 ASN cc_start: 0.7929 (m110) cc_final: 0.7525 (m-40) REVERT: L 117 TYR cc_start: 0.9062 (OUTLIER) cc_final: 0.8352 (t80) REVERT: L 123 MET cc_start: 0.8413 (tmm) cc_final: 0.8017 (tmm) REVERT: L 147 THR cc_start: 0.9423 (p) cc_final: 0.9138 (t) REVERT: L 149 ASP cc_start: 0.8734 (t0) cc_final: 0.8164 (t0) REVERT: L 155 THR cc_start: 0.8456 (p) cc_final: 0.7940 (p) REVERT: M 39 GLU cc_start: 0.7718 (tm-30) cc_final: 0.7431 (tp30) REVERT: M 43 GLN cc_start: 0.8521 (mp10) cc_final: 0.8157 (mp10) REVERT: M 54 ASN cc_start: 0.8221 (m110) cc_final: 0.7871 (m110) REVERT: M 127 LYS cc_start: 0.8940 (tmmt) cc_final: 0.8708 (ttpt) REVERT: P 52 GLN cc_start: 0.8579 (mm-40) cc_final: 0.8206 (mm-40) REVERT: P 60 ASP cc_start: 0.8374 (t0) cc_final: 0.8066 (t70) REVERT: P 110 GLN cc_start: 0.8507 (mm-40) cc_final: 0.8145 (tp40) REVERT: P 146 HIS cc_start: 0.8470 (p-80) cc_final: 0.7910 (p-80) REVERT: P 159 ASP cc_start: 0.9017 (p0) cc_final: 0.8812 (p0) REVERT: Q 81 GLN cc_start: 0.8592 (pt0) cc_final: 0.8246 (pt0) REVERT: T 48 LYS cc_start: 0.8673 (OUTLIER) cc_final: 0.8415 (mppt) REVERT: T 51 TYR cc_start: 0.9337 (t80) cc_final: 0.9116 (t80) REVERT: T 83 THR cc_start: 0.8847 (OUTLIER) cc_final: 0.8509 (m) REVERT: T 142 ASP cc_start: 0.9122 (p0) cc_final: 0.8907 (p0) REVERT: U 32 MET cc_start: 0.8214 (mtm) cc_final: 0.7952 (mtt) REVERT: U 49 GLU cc_start: 0.9056 (tp30) cc_final: 0.8778 (tp30) REVERT: U 54 ASN cc_start: 0.7729 (m110) cc_final: 0.7344 (m110) REVERT: U 105 TYR cc_start: 0.7209 (t80) cc_final: 0.6727 (t80) REVERT: X 47 ASP cc_start: 0.7937 (t70) cc_final: 0.6888 (t0) REVERT: X 52 GLN cc_start: 0.8811 (mm-40) cc_final: 0.8540 (mm-40) REVERT: X 66 LEU cc_start: 0.9165 (OUTLIER) cc_final: 0.8918 (tt) REVERT: X 109 THR cc_start: 0.9251 (p) cc_final: 0.9009 (p) REVERT: X 123 MET cc_start: 0.8357 (tmm) cc_final: 0.7995 (tmm) REVERT: X 142 ASP cc_start: 0.9154 (p0) cc_final: 0.8730 (p0) REVERT: X 146 HIS cc_start: 0.8011 (p-80) cc_final: 0.7682 (p-80) REVERT: X 152 LYS cc_start: 0.8584 (ptpp) cc_final: 0.8248 (ptmm) REVERT: X 156 ASP cc_start: 0.9019 (m-30) cc_final: 0.8404 (m-30) REVERT: X 159 ASP cc_start: 0.9163 (p0) cc_final: 0.8747 (p0) REVERT: Y 54 ASN cc_start: 0.8470 (m110) cc_final: 0.8107 (m110) REVERT: Y 113 ASN cc_start: 0.9390 (t0) cc_final: 0.9184 (m110) REVERT: Y 121 GLU cc_start: 0.8589 (tp30) cc_final: 0.7812 (tp30) REVERT: Y 124 ASN cc_start: 0.8796 (m-40) cc_final: 0.8137 (p0) REVERT: 3 10 GLN cc_start: 0.9121 (tp40) cc_final: 0.8892 (tp40) REVERT: 3 98 ASN cc_start: 0.9318 (m-40) cc_final: 0.8940 (m110) REVERT: 3 110 GLN cc_start: 0.8784 (mp10) cc_final: 0.7914 (tp40) REVERT: 3 117 TYR cc_start: 0.8375 (OUTLIER) cc_final: 0.7833 (t80) REVERT: 3 123 MET cc_start: 0.8278 (tmm) cc_final: 0.7949 (tmm) REVERT: 3 142 ASP cc_start: 0.9298 (p0) cc_final: 0.8821 (p0) REVERT: 3 152 LYS cc_start: 0.9352 (mmtp) cc_final: 0.9137 (mmmm) REVERT: 4 10 PHE cc_start: 0.9054 (m-80) cc_final: 0.8836 (m-80) REVERT: 4 15 ASP cc_start: 0.9034 (p0) cc_final: 0.8733 (p0) REVERT: 4 61 ASN cc_start: 0.8766 (t0) cc_final: 0.8478 (t0) REVERT: 7 36 VAL cc_start: 0.9555 (t) cc_final: 0.9331 (p) REVERT: 7 117 TYR cc_start: 0.8888 (OUTLIER) cc_final: 0.8442 (t80) REVERT: 7 149 ASP cc_start: 0.8450 (t0) cc_final: 0.8152 (t0) REVERT: 7 155 THR cc_start: 0.9481 (p) cc_final: 0.9205 (p) REVERT: 8 38 LYS cc_start: 0.9057 (tptm) cc_final: 0.8560 (tppt) REVERT: 8 121 GLU cc_start: 0.9061 (tp30) cc_final: 0.8638 (tm-30) REVERT: 8 127 LYS cc_start: 0.9434 (tmmt) cc_final: 0.9145 (pttt) REVERT: 8 143 ASP cc_start: 0.8693 (t70) cc_final: 0.8476 (t70) REVERT: 8 163 ASN cc_start: 0.9125 (t0) cc_final: 0.8822 (t0) REVERT: c 48 LYS cc_start: 0.8620 (tppt) cc_final: 0.8334 (tppt) REVERT: c 95 VAL cc_start: 0.9376 (t) cc_final: 0.9082 (p) REVERT: c 96 VAL cc_start: 0.9210 (p) cc_final: 0.8997 (p) REVERT: c 117 TYR cc_start: 0.8642 (OUTLIER) cc_final: 0.8425 (t80) REVERT: c 123 MET cc_start: 0.9075 (tmm) cc_final: 0.8838 (ttt) REVERT: c 145 THR cc_start: 0.9284 (p) cc_final: 0.9057 (p) REVERT: c 149 ASP cc_start: 0.8181 (t0) cc_final: 0.7942 (t0) REVERT: c 159 ASP cc_start: 0.8396 (p0) cc_final: 0.8162 (p0) REVERT: c 162 LEU cc_start: 0.8955 (mt) cc_final: 0.8669 (mt) REVERT: d 54 ASN cc_start: 0.7683 (m110) cc_final: 0.7434 (m110) REVERT: d 96 GLU cc_start: 0.8763 (mt-10) cc_final: 0.7930 (mt-10) REVERT: d 100 PHE cc_start: 0.8868 (t80) cc_final: 0.8397 (t80) REVERT: d 143 ASP cc_start: 0.8036 (t70) cc_final: 0.7561 (t70) REVERT: d 152 ASP cc_start: 0.8372 (p0) cc_final: 0.7896 (p0) REVERT: d 187 PHE cc_start: 0.8551 (t80) cc_final: 0.8335 (t80) REVERT: g 23 MET cc_start: 0.7986 (mpp) cc_final: 0.7363 (mpp) REVERT: g 110 GLN cc_start: 0.8937 (mp10) cc_final: 0.8527 (mm-40) REVERT: g 123 MET cc_start: 0.8480 (tmm) cc_final: 0.7794 (tmm) REVERT: g 154 LEU cc_start: 0.9025 (mt) cc_final: 0.8741 (tt) REVERT: h 43 GLN cc_start: 0.8692 (mp10) cc_final: 0.8188 (mp10) REVERT: h 54 ASN cc_start: 0.8339 (m110) cc_final: 0.7956 (m110) REVERT: h 102 TYR cc_start: 0.9023 (t80) cc_final: 0.8449 (t80) REVERT: k 24 ASN cc_start: 0.8978 (m-40) cc_final: 0.8498 (m110) REVERT: k 117 TYR cc_start: 0.9234 (OUTLIER) cc_final: 0.8934 (t80) REVERT: k 150 MET cc_start: 0.8656 (mmm) cc_final: 0.8420 (mmp) REVERT: k 159 ASP cc_start: 0.8931 (p0) cc_final: 0.8670 (p0) REVERT: l 124 ASN cc_start: 0.8882 (m110) cc_final: 0.8451 (m-40) REVERT: l 143 ASP cc_start: 0.9156 (t70) cc_final: 0.8774 (t0) REVERT: o 47 ASP cc_start: 0.7852 (m-30) cc_final: 0.5661 (m-30) REVERT: o 48 LYS cc_start: 0.8956 (tppt) cc_final: 0.8472 (mppt) REVERT: o 73 GLN cc_start: 0.8880 (tp40) cc_final: 0.8678 (mm-40) REVERT: o 98 ASN cc_start: 0.8713 (m-40) cc_final: 0.8223 (t0) REVERT: o 113 ASP cc_start: 0.9391 (t70) cc_final: 0.8951 (t0) REVERT: o 123 MET cc_start: 0.8519 (tmm) cc_final: 0.8197 (tmm) REVERT: p 32 MET cc_start: 0.8030 (mtm) cc_final: 0.7555 (mtt) REVERT: p 39 GLU cc_start: 0.8209 (tp30) cc_final: 0.7848 (tp30) REVERT: p 43 GLN cc_start: 0.9065 (mp10) cc_final: 0.8822 (mp10) REVERT: p 57 THR cc_start: 0.8808 (m) cc_final: 0.8595 (p) REVERT: p 62 GLN cc_start: 0.8752 (tp40) cc_final: 0.8317 (tp-100) REVERT: p 84 ASN cc_start: 0.8505 (t0) cc_final: 0.8301 (t0) REVERT: p 127 LYS cc_start: 0.9277 (tmmt) cc_final: 0.9022 (ttmt) REVERT: p 152 ASP cc_start: 0.8769 (p0) cc_final: 0.8291 (p0) REVERT: p 198 GLU cc_start: 0.8999 (tp30) cc_final: 0.8663 (tp30) REVERT: s 21 PHE cc_start: 0.8937 (t80) cc_final: 0.8718 (t80) REVERT: s 25 VAL cc_start: 0.9357 (p) cc_final: 0.9098 (m) REVERT: s 106 GLU cc_start: 0.6361 (mp0) cc_final: 0.6031 (mp0) REVERT: s 110 GLN cc_start: 0.8040 (pt0) cc_final: 0.7298 (tp-100) REVERT: s 113 ASP cc_start: 0.8808 (m-30) cc_final: 0.8473 (m-30) REVERT: s 114 ASN cc_start: 0.8752 (m-40) cc_final: 0.7614 (m-40) REVERT: s 149 ASP cc_start: 0.8546 (t0) cc_final: 0.8259 (t0) REVERT: s 156 ASP cc_start: 0.9059 (m-30) cc_final: 0.8721 (m-30) REVERT: s 158 GLU cc_start: 0.8551 (OUTLIER) cc_final: 0.8239 (pp20) REVERT: s 159 ASP cc_start: 0.9185 (p0) cc_final: 0.8904 (p0) REVERT: t 43 GLN cc_start: 0.8582 (mp10) cc_final: 0.8216 (mp10) REVERT: t 62 GLN cc_start: 0.8749 (mm-40) cc_final: 0.8317 (mm-40) REVERT: t 127 LYS cc_start: 0.9321 (tmmt) cc_final: 0.8878 (ttpp) REVERT: w 10 GLN cc_start: 0.8034 (tp-100) cc_final: 0.7781 (tp-100) REVERT: w 24 ASN cc_start: 0.8291 (m-40) cc_final: 0.8048 (m-40) REVERT: w 28 THR cc_start: 0.8653 (m) cc_final: 0.8342 (m) REVERT: w 41 TRP cc_start: 0.5183 (t60) cc_final: 0.4558 (t60) REVERT: w 47 ASP cc_start: 0.7593 (t0) cc_final: 0.7363 (t70) REVERT: w 48 LYS cc_start: 0.8931 (tppt) cc_final: 0.8349 (tptp) REVERT: w 58 ILE cc_start: 0.9514 (tp) cc_final: 0.9276 (tp) REVERT: w 60 ASP cc_start: 0.8425 (t0) cc_final: 0.8175 (t0) REVERT: w 76 GLU cc_start: 0.8812 (tp30) cc_final: 0.8556 (tp30) REVERT: w 110 GLN cc_start: 0.8581 (mm-40) cc_final: 0.8239 (mm110) REVERT: w 114 ASN cc_start: 0.8090 (m110) cc_final: 0.7527 (m-40) REVERT: w 142 ASP cc_start: 0.9183 (p0) cc_final: 0.8707 (p0) REVERT: w 149 ASP cc_start: 0.8721 (t0) cc_final: 0.8331 (t0) REVERT: w 152 LYS cc_start: 0.8994 (ptpp) cc_final: 0.8721 (mmmm) REVERT: w 156 ASP cc_start: 0.9238 (m-30) cc_final: 0.8914 (m-30) REVERT: x 50 LYS cc_start: 0.9268 (ttpt) cc_final: 0.8818 (ttpt) REVERT: x 54 ASN cc_start: 0.8323 (m110) cc_final: 0.8049 (m110) REVERT: x 61 ASN cc_start: 0.8440 (t0) cc_final: 0.8209 (t0) REVERT: x 153 ASP cc_start: 0.8745 (m-30) cc_final: 0.8082 (m-30) REVERT: x 156 ARG cc_start: 0.8233 (tmm160) cc_final: 0.7750 (tmm160) REVERT: x 192 SER cc_start: 0.8433 (m) cc_final: 0.7741 (t) REVERT: AA 20 ARG cc_start: 0.8310 (mmp80) cc_final: 0.7721 (mmp-170) REVERT: AA 23 MET cc_start: 0.8027 (mtm) cc_final: 0.7601 (mtp) REVERT: AA 47 ASP cc_start: 0.8468 (m-30) cc_final: 0.5513 (m-30) REVERT: AA 58 ILE cc_start: 0.9313 (tp) cc_final: 0.8984 (tp) REVERT: AA 85 GLN cc_start: 0.8573 (mt0) cc_final: 0.7964 (mt0) REVERT: AA 111 MET cc_start: 0.9322 (ttm) cc_final: 0.9095 (ttt) REVERT: AA 117 TYR cc_start: 0.8854 (OUTLIER) cc_final: 0.8345 (t80) REVERT: AA 123 MET cc_start: 0.8656 (tmm) cc_final: 0.8260 (tmm) REVERT: AA 139 ILE cc_start: 0.9237 (mp) cc_final: 0.8840 (tp) REVERT: AA 142 ASP cc_start: 0.8938 (p0) cc_final: 0.8457 (p0) REVERT: AA 144 LYS cc_start: 0.8788 (tmmt) cc_final: 0.8430 (mmmt) REVERT: AB 54 ASN cc_start: 0.8139 (m110) cc_final: 0.7692 (m-40) REVERT: AB 58 LYS cc_start: 0.9036 (mttp) cc_final: 0.8756 (mtmm) REVERT: AB 62 GLN cc_start: 0.8642 (mm110) cc_final: 0.8208 (mm-40) REVERT: AB 96 GLU cc_start: 0.8706 (mt-10) cc_final: 0.8331 (mm-30) REVERT: AB 102 TYR cc_start: 0.9356 (t80) cc_final: 0.9019 (t80) REVERT: AB 124 ASN cc_start: 0.9317 (m-40) cc_final: 0.8991 (m-40) REVERT: AB 143 ASP cc_start: 0.8649 (t70) cc_final: 0.8442 (t0) REVERT: AB 156 ARG cc_start: 0.8545 (tmm160) cc_final: 0.8070 (tmm160) REVERT: AB 158 ASN cc_start: 0.8594 (OUTLIER) cc_final: 0.8032 (t0) REVERT: AB 191 GLU cc_start: 0.8746 (mp0) cc_final: 0.8344 (mp0) REVERT: A 78 TYR cc_start: 0.9001 (m-10) cc_final: 0.8588 (m-10) REVERT: A 113 ASP cc_start: 0.9210 (m-30) cc_final: 0.8850 (p0) REVERT: A 114 ASN cc_start: 0.8444 (m110) cc_final: 0.8008 (m110) REVERT: A 152 LYS cc_start: 0.8934 (ptpp) cc_final: 0.8408 (mtmm) REVERT: A 156 ASP cc_start: 0.9042 (m-30) cc_final: 0.8654 (m-30) REVERT: A 164 ARG cc_start: 0.8122 (tpt90) cc_final: 0.7904 (tpt90) REVERT: a 15 ASP cc_start: 0.9019 (p0) cc_final: 0.8774 (p0) REVERT: a 102 TYR cc_start: 0.9514 (t80) cc_final: 0.9313 (t80) REVERT: a 158 ASN cc_start: 0.7895 (OUTLIER) cc_final: 0.7156 (t0) REVERT: AE 24 ASN cc_start: 0.8882 (m-40) cc_final: 0.8608 (m-40) REVERT: AE 48 LYS cc_start: 0.9053 (tppt) cc_final: 0.8676 (tppp) REVERT: AE 53 GLU cc_start: 0.8782 (mm-30) cc_final: 0.8524 (mm-30) REVERT: AE 106 GLU cc_start: 0.7519 (mp0) cc_final: 0.7203 (mp0) REVERT: AE 113 ASP cc_start: 0.9226 (m-30) cc_final: 0.9002 (m-30) REVERT: AE 117 TYR cc_start: 0.8292 (OUTLIER) cc_final: 0.7424 (t80) REVERT: AE 123 MET cc_start: 0.8237 (tmm) cc_final: 0.7831 (ttt) REVERT: AE 142 ASP cc_start: 0.8947 (p0) cc_final: 0.8736 (p0) REVERT: AF 62 GLN cc_start: 0.8879 (mm-40) cc_final: 0.8530 (mm-40) REVERT: AF 96 GLU cc_start: 0.8838 (mt-10) cc_final: 0.8460 (mp0) REVERT: AF 187 PHE cc_start: 0.8635 (t80) cc_final: 0.8381 (t80) REVERT: AI 24 ASN cc_start: 0.8865 (t0) cc_final: 0.8204 (t0) REVERT: AI 28 THR cc_start: 0.9422 (t) cc_final: 0.9175 (t) REVERT: AI 113 ASP cc_start: 0.9154 (m-30) cc_final: 0.8925 (m-30) REVERT: AI 122 LYS cc_start: 0.8719 (tppt) cc_final: 0.8430 (tppt) REVERT: AI 139 ILE cc_start: 0.9426 (mt) cc_final: 0.9162 (tp) REVERT: AJ 34 GLU cc_start: 0.6913 (mm-30) cc_final: 0.6596 (tp30) REVERT: AJ 144 GLU cc_start: 0.8542 (mt-10) cc_final: 0.8273 (mm-30) REVERT: AM 47 ASP cc_start: 0.8558 (m-30) cc_final: 0.5628 (m-30) REVERT: AM 69 GLN cc_start: 0.9207 (tp40) cc_final: 0.8998 (tp-100) REVERT: AM 83 THR cc_start: 0.9004 (m) cc_final: 0.8711 (t) REVERT: AM 91 TYR cc_start: 0.8217 (OUTLIER) cc_final: 0.7062 (t80) REVERT: AM 117 TYR cc_start: 0.8769 (OUTLIER) cc_final: 0.8411 (t80) REVERT: AM 123 MET cc_start: 0.8629 (tmm) cc_final: 0.8424 (tmm) REVERT: AM 142 ASP cc_start: 0.8920 (p0) cc_final: 0.8514 (p0) REVERT: AM 149 ASP cc_start: 0.8761 (t0) cc_final: 0.8205 (t0) REVERT: AM 152 LYS cc_start: 0.9074 (ptpp) cc_final: 0.8521 (mmtp) REVERT: AM 158 GLU cc_start: 0.7429 (mt-10) cc_final: 0.6689 (mt-10) REVERT: AN 127 LYS cc_start: 0.9336 (tmmt) cc_final: 0.8986 (pttt) REVERT: AQ 48 LYS cc_start: 0.9267 (tppt) cc_final: 0.8969 (ttpt) REVERT: AQ 52 GLN cc_start: 0.8897 (mm-40) cc_final: 0.8580 (mm-40) REVERT: AQ 91 TYR cc_start: 0.8280 (OUTLIER) cc_final: 0.7522 (t80) REVERT: AQ 112 HIS cc_start: 0.8437 (t70) cc_final: 0.7749 (t-90) REVERT: AQ 116 LEU cc_start: 0.9318 (OUTLIER) cc_final: 0.9026 (tp) REVERT: AQ 120 MET cc_start: 0.8859 (mpp) cc_final: 0.8348 (mpp) REVERT: AQ 123 MET cc_start: 0.9043 (tmm) cc_final: 0.8626 (tmm) REVERT: AQ 147 THR cc_start: 0.8953 (p) cc_final: 0.8447 (t) REVERT: AQ 158 GLU cc_start: 0.7378 (OUTLIER) cc_final: 0.6093 (mt-10) REVERT: AR 95 LYS cc_start: 0.9265 (mmtt) cc_final: 0.8771 (mttp) REVERT: AR 127 LYS cc_start: 0.9089 (ptmm) cc_final: 0.8575 (tttt) REVERT: AR 143 ASP cc_start: 0.8800 (t70) cc_final: 0.8565 (t70) REVERT: AR 152 ASP cc_start: 0.7505 (p0) cc_final: 0.6811 (p0) REVERT: AR 198 GLU cc_start: 0.8644 (tp30) cc_final: 0.8431 (tm-30) REVERT: AU 28 THR cc_start: 0.8950 (m) cc_final: 0.8669 (m) REVERT: AU 110 GLN cc_start: 0.8406 (pt0) cc_final: 0.7906 (mt0) REVERT: AU 139 ILE cc_start: 0.9278 (mm) cc_final: 0.9055 (tp) REVERT: AU 149 ASP cc_start: 0.7796 (t0) cc_final: 0.7490 (t0) REVERT: AV 84 ASN cc_start: 0.8436 (t0) cc_final: 0.8203 (t0) REVERT: AV 102 TYR cc_start: 0.8766 (t80) cc_final: 0.8553 (t80) REVERT: AV 127 LYS cc_start: 0.9371 (tmmt) cc_final: 0.8815 (ttpt) REVERT: AV 143 ASP cc_start: 0.8781 (t70) cc_final: 0.8221 (t70) REVERT: AY 49 LEU cc_start: 0.8874 (tt) cc_final: 0.8663 (tp) REVERT: AY 110 GLN cc_start: 0.9276 (mm110) cc_final: 0.9015 (mm110) REVERT: AY 145 THR cc_start: 0.9632 (OUTLIER) cc_final: 0.9413 (p) REVERT: AZ 35 ASP cc_start: 0.8354 (p0) cc_final: 0.8135 (p0) REVERT: AZ 43 GLN cc_start: 0.8950 (mp10) cc_final: 0.8747 (mp10) REVERT: AZ 100 PHE cc_start: 0.8531 (t80) cc_final: 0.7785 (t80) REVERT: AZ 121 GLU cc_start: 0.8863 (tp30) cc_final: 0.8112 (tp30) REVERT: A2 36 VAL cc_start: 0.9238 (t) cc_final: 0.8956 (p) REVERT: A2 41 TRP cc_start: 0.6827 (t-100) cc_final: 0.6568 (t-100) REVERT: A2 47 ASP cc_start: 0.7811 (t0) cc_final: 0.7217 (t70) REVERT: A2 76 GLU cc_start: 0.9035 (tp30) cc_final: 0.8763 (tp30) REVERT: A2 120 MET cc_start: 0.8697 (mpp) cc_final: 0.8494 (mpp) REVERT: A2 123 MET cc_start: 0.8456 (tmm) cc_final: 0.8208 (tmm) REVERT: A2 158 GLU cc_start: 0.8755 (OUTLIER) cc_final: 0.8429 (pp20) REVERT: A3 13 ARG cc_start: 0.7967 (mtm180) cc_final: 0.7759 (mtm180) REVERT: A3 180 HIS cc_start: 0.7450 (m170) cc_final: 0.7249 (m-70) REVERT: A6 106 GLU cc_start: 0.7484 (mp0) cc_final: 0.7250 (mp0) REVERT: A6 110 GLN cc_start: 0.8874 (mm-40) cc_final: 0.8673 (mm-40) REVERT: A6 142 ASP cc_start: 0.9255 (p0) cc_final: 0.8903 (p0) REVERT: A6 155 THR cc_start: 0.9224 (p) cc_final: 0.8711 (p) REVERT: A7 42 GLU cc_start: 0.8641 (mm-30) cc_final: 0.8426 (mm-30) REVERT: A7 50 LYS cc_start: 0.8953 (ttpt) cc_final: 0.8613 (ttpt) REVERT: A7 54 ASN cc_start: 0.8029 (m110) cc_final: 0.7661 (m110) REVERT: A7 84 ASN cc_start: 0.8907 (m-40) cc_final: 0.8481 (t0) REVERT: A7 111 GLN cc_start: 0.8269 (pp30) cc_final: 0.8004 (pp30) REVERT: A7 152 ASP cc_start: 0.8878 (p0) cc_final: 0.8363 (p0) REVERT: A7 163 ASN cc_start: 0.7513 (m-40) cc_final: 0.7183 (m-40) REVERT: BA 111 MET cc_start: 0.8849 (tmm) cc_final: 0.8547 (tmm) REVERT: BA 150 MET cc_start: 0.9085 (mmp) cc_final: 0.8814 (mmp) REVERT: BA 158 GLU cc_start: 0.8898 (OUTLIER) cc_final: 0.8551 (pm20) REVERT: BA 159 ASP cc_start: 0.9439 (p0) cc_final: 0.9059 (p0) REVERT: BB 40 PHE cc_start: 0.8907 (t80) cc_final: 0.8621 (t80) REVERT: BB 49 GLU cc_start: 0.8209 (pt0) cc_final: 0.7629 (pt0) REVERT: BB 50 LYS cc_start: 0.9073 (ttmm) cc_final: 0.8688 (tttm) REVERT: BB 54 ASN cc_start: 0.8090 (m110) cc_final: 0.7839 (m-40) REVERT: BB 61 ASN cc_start: 0.8893 (t0) cc_final: 0.8686 (t0) REVERT: BB 121 GLU cc_start: 0.8935 (tp30) cc_final: 0.8436 (tm-30) REVERT: BB 143 ASP cc_start: 0.8499 (t70) cc_final: 0.8150 (t70) REVERT: BB 152 ASP cc_start: 0.8407 (p0) cc_final: 0.8090 (p0) REVERT: BB 194 TYR cc_start: 0.8464 (m-80) cc_final: 0.8101 (m-80) REVERT: BE 113 ASP cc_start: 0.9257 (m-30) cc_final: 0.8959 (p0) REVERT: BE 116 LEU cc_start: 0.9193 (tt) cc_final: 0.8980 (tt) REVERT: BE 152 LYS cc_start: 0.9334 (ptpp) cc_final: 0.8930 (ptpp) REVERT: BE 154 LEU cc_start: 0.9055 (mt) cc_final: 0.8522 (mt) REVERT: BE 156 ASP cc_start: 0.9073 (m-30) cc_final: 0.8727 (m-30) REVERT: BE 158 GLU cc_start: 0.8217 (OUTLIER) cc_final: 0.7927 (mp0) REVERT: BE 164 ARG cc_start: 0.9047 (tpm170) cc_final: 0.8811 (tpp80) REVERT: BF 13 ARG cc_start: 0.8473 (mtm-85) cc_final: 0.8124 (mtm-85) REVERT: BF 54 ASN cc_start: 0.7919 (m110) cc_final: 0.7600 (m110) REVERT: BF 94 HIS cc_start: 0.8890 (m90) cc_final: 0.8501 (m90) REVERT: BF 108 ARG cc_start: 0.8788 (mtt90) cc_final: 0.8471 (mtt90) REVERT: BF 124 ASN cc_start: 0.8874 (OUTLIER) cc_final: 0.8137 (p0) REVERT: BF 127 LYS cc_start: 0.9307 (tmmt) cc_final: 0.9021 (tmmt) REVERT: BF 158 ASN cc_start: 0.8875 (t0) cc_final: 0.8668 (p0) REVERT: BF 198 GLU cc_start: 0.8542 (tp30) cc_final: 0.8311 (tm-30) REVERT: BI 20 ARG cc_start: 0.8354 (mmp-170) cc_final: 0.7801 (mmp-170) REVERT: BI 48 LYS cc_start: 0.8811 (tppt) cc_final: 0.8327 (tppp) REVERT: BI 60 ASP cc_start: 0.7433 (t70) cc_final: 0.7029 (t70) REVERT: BI 69 GLN cc_start: 0.9230 (tp40) cc_final: 0.8917 (tp-100) REVERT: BI 96 VAL cc_start: 0.9134 (p) cc_final: 0.8814 (p) REVERT: BI 113 ASP cc_start: 0.8846 (m-30) cc_final: 0.8463 (m-30) REVERT: BI 134 TYR cc_start: 0.7626 (m-80) cc_final: 0.7345 (m-80) REVERT: BI 139 ILE cc_start: 0.9507 (mt) cc_final: 0.9204 (tp) REVERT: BI 142 ASP cc_start: 0.8904 (p0) cc_final: 0.8652 (p0) REVERT: BI 155 THR cc_start: 0.9083 (p) cc_final: 0.8697 (p) REVERT: BI 158 GLU cc_start: 0.9003 (pm20) cc_final: 0.8547 (pm20) REVERT: BJ 13 ARG cc_start: 0.7863 (mtm-85) cc_final: 0.7441 (mtm-85) REVERT: BJ 19 ARG cc_start: 0.8855 (mtp85) cc_final: 0.8655 (mtp180) REVERT: BJ 77 PHE cc_start: 0.8378 (t80) cc_final: 0.7722 (t80) REVERT: BJ 127 LYS cc_start: 0.9303 (tmmt) cc_final: 0.8875 (pttm) REVERT: BJ 161 LEU cc_start: 0.8214 (mp) cc_final: 0.7581 (mp) REVERT: BJ 192 SER cc_start: 0.8932 (m) cc_final: 0.8007 (t) REVERT: BM 20 ARG cc_start: 0.8718 (mmm160) cc_final: 0.8254 (mmm160) REVERT: BM 47 ASP cc_start: 0.8894 (t0) cc_final: 0.8665 (t70) REVERT: BM 48 LYS cc_start: 0.9078 (tppt) cc_final: 0.8766 (tttt) REVERT: BM 91 TYR cc_start: 0.8827 (OUTLIER) cc_final: 0.7863 (t80) REVERT: BM 114 ASN cc_start: 0.8209 (m110) cc_final: 0.7783 (m110) REVERT: BM 135 ILE cc_start: 0.8768 (mp) cc_final: 0.8563 (tp) REVERT: BM 154 LEU cc_start: 0.8641 (OUTLIER) cc_final: 0.7978 (tp) REVERT: BM 158 GLU cc_start: 0.9181 (pm20) cc_final: 0.8579 (pm20) REVERT: BN 43 GLN cc_start: 0.8546 (mp10) cc_final: 0.8263 (mp10) REVERT: BN 77 PHE cc_start: 0.8528 (t80) cc_final: 0.7837 (t80) REVERT: BN 192 SER cc_start: 0.8084 (m) cc_final: 0.7417 (t) REVERT: BQ 24 ASN cc_start: 0.9086 (m-40) cc_final: 0.8853 (t0) REVERT: BQ 34 LYS cc_start: 0.8683 (mmtm) cc_final: 0.8423 (mmtt) REVERT: BQ 112 HIS cc_start: 0.9055 (t70) cc_final: 0.8802 (t-90) REVERT: BQ 113 ASP cc_start: 0.8646 (t70) cc_final: 0.7900 (t70) REVERT: BQ 117 TYR cc_start: 0.8412 (m-80) cc_final: 0.8055 (m-80) REVERT: BQ 123 MET cc_start: 0.7280 (tmm) cc_final: 0.6903 (ttt) REVERT: BQ 158 GLU cc_start: 0.9035 (pm20) cc_final: 0.8632 (pm20) REVERT: BR 25 TYR cc_start: 0.9075 (t80) cc_final: 0.8775 (t80) REVERT: BR 38 LYS cc_start: 0.8558 (tptm) cc_final: 0.8193 (tppt) REVERT: BU 102 ASP cc_start: 0.7706 (p0) cc_final: 0.7463 (p0) REVERT: BU 113 ASP cc_start: 0.8672 (t0) cc_final: 0.7333 (t0) REVERT: BU 117 TYR cc_start: 0.8324 (m-80) cc_final: 0.8106 (m-80) REVERT: BV 35 ASP cc_start: 0.8512 (p0) cc_final: 0.8285 (p0) REVERT: BV 43 GLN cc_start: 0.8213 (mp10) cc_final: 0.7830 (tt0) REVERT: BV 50 LYS cc_start: 0.9244 (ttpp) cc_final: 0.8927 (tppt) REVERT: BV 127 LYS cc_start: 0.8852 (ttmt) cc_final: 0.8406 (ttmt) outliers start: 487 outliers final: 306 residues processed: 3476 average time/residue: 0.8471 time to fit residues: 5218.3248 Evaluate side-chains 3163 residues out of total 8850 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 334 poor density : 2829 time to evaluate : 7.856 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 31 VAL Chi-restraints excluded: chain D residue 70 VAL Chi-restraints excluded: chain D residue 83 THR Chi-restraints excluded: chain D residue 91 TYR Chi-restraints excluded: chain D residue 100 ILE Chi-restraints excluded: chain D residue 117 TYR Chi-restraints excluded: chain E residue 29 VAL Chi-restraints excluded: chain E residue 70 SER Chi-restraints excluded: chain E residue 113 ASN Chi-restraints excluded: chain E residue 115 VAL Chi-restraints excluded: chain E residue 118 ILE Chi-restraints excluded: chain E residue 122 THR Chi-restraints excluded: chain E residue 127 LYS Chi-restraints excluded: chain E residue 155 VAL Chi-restraints excluded: chain E residue 158 ASN Chi-restraints excluded: chain H residue 31 VAL Chi-restraints excluded: chain H residue 46 ILE Chi-restraints excluded: chain H residue 137 VAL Chi-restraints excluded: chain I residue 14 ASN Chi-restraints excluded: chain I residue 155 VAL Chi-restraints excluded: chain I residue 184 THR Chi-restraints excluded: chain L residue 44 LYS Chi-restraints excluded: chain L residue 46 ILE Chi-restraints excluded: chain L residue 54 THR Chi-restraints excluded: chain L residue 95 VAL Chi-restraints excluded: chain L residue 96 VAL Chi-restraints excluded: chain L residue 117 TYR Chi-restraints excluded: chain L residue 137 VAL Chi-restraints excluded: chain L residue 145 THR Chi-restraints excluded: chain L residue 151 SER Chi-restraints excluded: chain L residue 162 LEU Chi-restraints excluded: chain M residue 63 LEU Chi-restraints excluded: chain M residue 155 VAL Chi-restraints excluded: chain M residue 184 THR Chi-restraints excluded: chain P residue 54 THR Chi-restraints excluded: chain P residue 70 VAL Chi-restraints excluded: chain P residue 91 TYR Chi-restraints excluded: chain P residue 101 LEU Chi-restraints excluded: chain P residue 151 SER Chi-restraints excluded: chain P residue 162 LEU Chi-restraints excluded: chain Q residue 57 THR Chi-restraints excluded: chain Q residue 63 LEU Chi-restraints excluded: chain Q residue 65 THR Chi-restraints excluded: chain Q residue 118 ILE Chi-restraints excluded: chain Q residue 146 ASN Chi-restraints excluded: chain Q residue 152 ASP Chi-restraints excluded: chain Q residue 184 THR Chi-restraints excluded: chain T residue 48 LYS Chi-restraints excluded: chain T residue 66 LEU Chi-restraints excluded: chain T residue 70 VAL Chi-restraints excluded: chain T residue 83 THR Chi-restraints excluded: chain T residue 137 VAL Chi-restraints excluded: chain T residue 141 LYS Chi-restraints excluded: chain U residue 14 ASN Chi-restraints excluded: chain U residue 29 VAL Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain U residue 140 THR Chi-restraints excluded: chain U residue 177 THR Chi-restraints excluded: chain U residue 178 THR Chi-restraints excluded: chain X residue 28 THR Chi-restraints excluded: chain X residue 66 LEU Chi-restraints excluded: chain X residue 91 TYR Chi-restraints excluded: chain X residue 96 VAL Chi-restraints excluded: chain X residue 98 ASN Chi-restraints excluded: chain X residue 100 ILE Chi-restraints excluded: chain X residue 137 VAL Chi-restraints excluded: chain X residue 148 VAL Chi-restraints excluded: chain X residue 158 GLU Chi-restraints excluded: chain Y residue 35 ASP Chi-restraints excluded: chain Y residue 83 ILE Chi-restraints excluded: chain Y residue 170 LEU Chi-restraints excluded: chain Y residue 180 HIS Chi-restraints excluded: chain 3 residue 50 SER Chi-restraints excluded: chain 3 residue 59 SER Chi-restraints excluded: chain 3 residue 91 TYR Chi-restraints excluded: chain 3 residue 96 VAL Chi-restraints excluded: chain 3 residue 117 TYR Chi-restraints excluded: chain 3 residue 148 VAL Chi-restraints excluded: chain 4 residue 14 ASN Chi-restraints excluded: chain 4 residue 24 LEU Chi-restraints excluded: chain 4 residue 113 ASN Chi-restraints excluded: chain 4 residue 122 THR Chi-restraints excluded: chain 4 residue 136 GLU Chi-restraints excluded: chain 7 residue 46 ILE Chi-restraints excluded: chain 7 residue 53 GLU Chi-restraints excluded: chain 7 residue 117 TYR Chi-restraints excluded: chain 7 residue 137 VAL Chi-restraints excluded: chain 7 residue 152 LYS Chi-restraints excluded: chain 8 residue 13 ARG Chi-restraints excluded: chain 8 residue 14 ASN Chi-restraints excluded: chain 8 residue 81 GLN Chi-restraints excluded: chain c residue 10 GLN Chi-restraints excluded: chain c residue 66 LEU Chi-restraints excluded: chain c residue 91 TYR Chi-restraints excluded: chain c residue 100 ILE Chi-restraints excluded: chain c residue 117 TYR Chi-restraints excluded: chain c residue 153 VAL Chi-restraints excluded: chain d residue 14 ASN Chi-restraints excluded: chain d residue 29 VAL Chi-restraints excluded: chain d residue 63 LEU Chi-restraints excluded: chain d residue 122 THR Chi-restraints excluded: chain g residue 66 LEU Chi-restraints excluded: chain g residue 74 VAL Chi-restraints excluded: chain g residue 91 TYR Chi-restraints excluded: chain g residue 100 ILE Chi-restraints excluded: chain g residue 101 LEU Chi-restraints excluded: chain g residue 106 GLU Chi-restraints excluded: chain h residue 62 GLN Chi-restraints excluded: chain h residue 87 ILE Chi-restraints excluded: chain h residue 124 ASN Chi-restraints excluded: chain h residue 177 THR Chi-restraints excluded: chain h residue 187 PHE Chi-restraints excluded: chain k residue 8 LEU Chi-restraints excluded: chain k residue 9 SER Chi-restraints excluded: chain k residue 91 TYR Chi-restraints excluded: chain k residue 100 ILE Chi-restraints excluded: chain k residue 117 TYR Chi-restraints excluded: chain k residue 119 LEU Chi-restraints excluded: chain k residue 137 VAL Chi-restraints excluded: chain k residue 146 HIS Chi-restraints excluded: chain k residue 158 GLU Chi-restraints excluded: chain l residue 29 VAL Chi-restraints excluded: chain l residue 83 ILE Chi-restraints excluded: chain l residue 119 LEU Chi-restraints excluded: chain l residue 146 ASN Chi-restraints excluded: chain l residue 195 SER Chi-restraints excluded: chain o residue 54 THR Chi-restraints excluded: chain o residue 64 SER Chi-restraints excluded: chain o residue 88 LEU Chi-restraints excluded: chain o residue 96 VAL Chi-restraints excluded: chain o residue 158 GLU Chi-restraints excluded: chain p residue 29 VAL Chi-restraints excluded: chain p residue 113 ASN Chi-restraints excluded: chain p residue 117 LYS Chi-restraints excluded: chain p residue 136 GLU Chi-restraints excluded: chain s residue 42 VAL Chi-restraints excluded: chain s residue 73 GLN Chi-restraints excluded: chain s residue 100 ILE Chi-restraints excluded: chain s residue 119 LEU Chi-restraints excluded: chain s residue 158 GLU Chi-restraints excluded: chain t residue 27 ILE Chi-restraints excluded: chain t residue 113 ASN Chi-restraints excluded: chain t residue 118 ILE Chi-restraints excluded: chain t residue 163 ASN Chi-restraints excluded: chain t residue 177 THR Chi-restraints excluded: chain t residue 194 TYR Chi-restraints excluded: chain w residue 62 GLN Chi-restraints excluded: chain w residue 91 TYR Chi-restraints excluded: chain w residue 100 ILE Chi-restraints excluded: chain w residue 145 THR Chi-restraints excluded: chain w residue 162 LEU Chi-restraints excluded: chain x residue 27 ILE Chi-restraints excluded: chain x residue 35 ASP Chi-restraints excluded: chain x residue 79 LEU Chi-restraints excluded: chain x residue 148 ILE Chi-restraints excluded: chain AA residue 9 SER Chi-restraints excluded: chain AA residue 28 THR Chi-restraints excluded: chain AA residue 46 ILE Chi-restraints excluded: chain AA residue 60 ASP Chi-restraints excluded: chain AA residue 66 LEU Chi-restraints excluded: chain AA residue 91 TYR Chi-restraints excluded: chain AA residue 100 ILE Chi-restraints excluded: chain AA residue 117 TYR Chi-restraints excluded: chain AB residue 83 ILE Chi-restraints excluded: chain AB residue 142 LEU Chi-restraints excluded: chain AB residue 158 ASN Chi-restraints excluded: chain AB residue 177 THR Chi-restraints excluded: chain A residue 28 THR Chi-restraints excluded: chain A residue 50 SER Chi-restraints excluded: chain A residue 91 TYR Chi-restraints excluded: chain A residue 102 ASP Chi-restraints excluded: chain A residue 137 VAL Chi-restraints excluded: chain a residue 35 ASP Chi-restraints excluded: chain a residue 87 ILE Chi-restraints excluded: chain a residue 118 ILE Chi-restraints excluded: chain a residue 158 ASN Chi-restraints excluded: chain a residue 178 THR Chi-restraints excluded: chain AE residue 36 VAL Chi-restraints excluded: chain AE residue 64 SER Chi-restraints excluded: chain AE residue 95 VAL Chi-restraints excluded: chain AE residue 96 VAL Chi-restraints excluded: chain AE residue 110 GLN Chi-restraints excluded: chain AE residue 117 TYR Chi-restraints excluded: chain AE residue 137 VAL Chi-restraints excluded: chain AF residue 83 ILE Chi-restraints excluded: chain AF residue 97 THR Chi-restraints excluded: chain AF residue 184 THR Chi-restraints excluded: chain AI residue 58 ILE Chi-restraints excluded: chain AI residue 73 GLN Chi-restraints excluded: chain AI residue 83 THR Chi-restraints excluded: chain AI residue 100 ILE Chi-restraints excluded: chain AJ residue 29 VAL Chi-restraints excluded: chain AJ residue 97 THR Chi-restraints excluded: chain AJ residue 140 THR Chi-restraints excluded: chain AJ residue 178 THR Chi-restraints excluded: chain AJ residue 184 THR Chi-restraints excluded: chain AM residue 28 THR Chi-restraints excluded: chain AM residue 88 LEU Chi-restraints excluded: chain AM residue 91 TYR Chi-restraints excluded: chain AM residue 95 VAL Chi-restraints excluded: chain AM residue 117 TYR Chi-restraints excluded: chain AM residue 145 THR Chi-restraints excluded: chain AN residue 29 VAL Chi-restraints excluded: chain AN residue 122 THR Chi-restraints excluded: chain AN residue 124 ASN Chi-restraints excluded: chain AN residue 195 SER Chi-restraints excluded: chain AQ residue 28 THR Chi-restraints excluded: chain AQ residue 83 THR Chi-restraints excluded: chain AQ residue 91 TYR Chi-restraints excluded: chain AQ residue 95 VAL Chi-restraints excluded: chain AQ residue 116 LEU Chi-restraints excluded: chain AQ residue 158 GLU Chi-restraints excluded: chain AR residue 14 ASN Chi-restraints excluded: chain AR residue 126 LEU Chi-restraints excluded: chain AR residue 146 ASN Chi-restraints excluded: chain AR residue 178 THR Chi-restraints excluded: chain AU residue 9 SER Chi-restraints excluded: chain AU residue 91 TYR Chi-restraints excluded: chain AU residue 95 VAL Chi-restraints excluded: chain AU residue 100 ILE Chi-restraints excluded: chain AV residue 66 THR Chi-restraints excluded: chain AV residue 140 THR Chi-restraints excluded: chain AV residue 147 VAL Chi-restraints excluded: chain AV residue 178 THR Chi-restraints excluded: chain AV residue 184 THR Chi-restraints excluded: chain AY residue 28 THR Chi-restraints excluded: chain AY residue 32 LEU Chi-restraints excluded: chain AY residue 46 ILE Chi-restraints excluded: chain AY residue 64 SER Chi-restraints excluded: chain AY residue 70 VAL Chi-restraints excluded: chain AY residue 88 LEU Chi-restraints excluded: chain AY residue 91 TYR Chi-restraints excluded: chain AY residue 120 MET Chi-restraints excluded: chain AY residue 137 VAL Chi-restraints excluded: chain AY residue 145 THR Chi-restraints excluded: chain AZ residue 30 ASN Chi-restraints excluded: chain AZ residue 65 THR Chi-restraints excluded: chain AZ residue 67 LEU Chi-restraints excluded: chain AZ residue 83 ILE Chi-restraints excluded: chain AZ residue 113 ASN Chi-restraints excluded: chain AZ residue 122 THR Chi-restraints excluded: chain AZ residue 155 VAL Chi-restraints excluded: chain AZ residue 184 THR Chi-restraints excluded: chain AZ residue 198 GLU Chi-restraints excluded: chain A2 residue 9 SER Chi-restraints excluded: chain A2 residue 28 THR Chi-restraints excluded: chain A2 residue 54 THR Chi-restraints excluded: chain A2 residue 91 TYR Chi-restraints excluded: chain A2 residue 95 VAL Chi-restraints excluded: chain A2 residue 100 ILE Chi-restraints excluded: chain A2 residue 137 VAL Chi-restraints excluded: chain A2 residue 158 GLU Chi-restraints excluded: chain A3 residue 14 ASN Chi-restraints excluded: chain A3 residue 57 THR Chi-restraints excluded: chain A3 residue 68 THR Chi-restraints excluded: chain A3 residue 117 LYS Chi-restraints excluded: chain A3 residue 122 THR Chi-restraints excluded: chain A3 residue 126 LEU Chi-restraints excluded: chain A3 residue 155 VAL Chi-restraints excluded: chain A3 residue 161 LEU Chi-restraints excluded: chain A3 residue 177 THR Chi-restraints excluded: chain A6 residue 28 THR Chi-restraints excluded: chain A6 residue 74 VAL Chi-restraints excluded: chain A6 residue 91 TYR Chi-restraints excluded: chain A7 residue 67 LEU Chi-restraints excluded: chain A7 residue 76 THR Chi-restraints excluded: chain A7 residue 87 ILE Chi-restraints excluded: chain A7 residue 119 LEU Chi-restraints excluded: chain A7 residue 139 GLU Chi-restraints excluded: chain A7 residue 140 THR Chi-restraints excluded: chain A7 residue 155 VAL Chi-restraints excluded: chain BA residue 88 LEU Chi-restraints excluded: chain BA residue 96 VAL Chi-restraints excluded: chain BA residue 117 TYR Chi-restraints excluded: chain BA residue 158 GLU Chi-restraints excluded: chain BB residue 65 THR Chi-restraints excluded: chain BB residue 83 ILE Chi-restraints excluded: chain BB residue 87 ILE Chi-restraints excluded: chain BB residue 97 THR Chi-restraints excluded: chain BB residue 118 ILE Chi-restraints excluded: chain BE residue 46 ILE Chi-restraints excluded: chain BE residue 54 THR Chi-restraints excluded: chain BE residue 88 LEU Chi-restraints excluded: chain BE residue 91 TYR Chi-restraints excluded: chain BE residue 145 THR Chi-restraints excluded: chain BE residue 158 GLU Chi-restraints excluded: chain BF residue 30 ASN Chi-restraints excluded: chain BF residue 122 THR Chi-restraints excluded: chain BF residue 124 ASN Chi-restraints excluded: chain BI residue 41 TRP Chi-restraints excluded: chain BI residue 46 ILE Chi-restraints excluded: chain BI residue 73 GLN Chi-restraints excluded: chain BI residue 91 TYR Chi-restraints excluded: chain BI residue 100 ILE Chi-restraints excluded: chain BJ residue 29 VAL Chi-restraints excluded: chain BJ residue 30 ASN Chi-restraints excluded: chain BJ residue 83 ILE Chi-restraints excluded: chain BJ residue 178 THR Chi-restraints excluded: chain BM residue 66 LEU Chi-restraints excluded: chain BM residue 83 THR Chi-restraints excluded: chain BM residue 91 TYR Chi-restraints excluded: chain BM residue 154 LEU Chi-restraints excluded: chain BN residue 14 ASN Chi-restraints excluded: chain BN residue 29 VAL Chi-restraints excluded: chain BN residue 114 VAL Chi-restraints excluded: chain BN residue 153 ASP Chi-restraints excluded: chain BN residue 163 ASN Chi-restraints excluded: chain BN residue 177 THR Chi-restraints excluded: chain BN residue 184 THR Chi-restraints excluded: chain BQ residue 28 THR Chi-restraints excluded: chain BQ residue 42 VAL Chi-restraints excluded: chain BQ residue 74 VAL Chi-restraints excluded: chain BQ residue 95 VAL Chi-restraints excluded: chain BQ residue 100 ILE Chi-restraints excluded: chain BQ residue 101 LEU Chi-restraints excluded: chain BQ residue 135 ILE Chi-restraints excluded: chain BQ residue 137 VAL Chi-restraints excluded: chain BR residue 14 ASN Chi-restraints excluded: chain BR residue 29 VAL Chi-restraints excluded: chain BR residue 113 ASN Chi-restraints excluded: chain BR residue 126 LEU Chi-restraints excluded: chain BR residue 184 THR Chi-restraints excluded: chain BU residue 25 VAL Chi-restraints excluded: chain BU residue 28 THR Chi-restraints excluded: chain BU residue 46 ILE Chi-restraints excluded: chain BU residue 139 ILE Chi-restraints excluded: chain BU residue 147 THR Chi-restraints excluded: chain BV residue 63 LEU Chi-restraints excluded: chain BV residue 82 ILE Chi-restraints excluded: chain BV residue 97 THR Chi-restraints excluded: chain BV residue 113 ASN Chi-restraints excluded: chain BV residue 118 ILE Chi-restraints excluded: chain BV residue 136 GLU Chi-restraints excluded: chain BV residue 178 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1080 random chunks: chunk 545 optimal weight: 0.8980 chunk 304 optimal weight: 5.9990 chunk 816 optimal weight: 8.9990 chunk 667 optimal weight: 9.9990 chunk 270 optimal weight: 0.9990 chunk 982 optimal weight: 6.9990 chunk 1061 optimal weight: 1.9990 chunk 875 optimal weight: 3.9990 chunk 974 optimal weight: 20.0000 chunk 334 optimal weight: 4.9990 chunk 788 optimal weight: 20.0000 overall best weight: 2.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 30 ASN E 60 HIS ** H 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 56 ASN L 110 GLN L 114 ASN M 30 ASN P 10 GLN Q 180 HIS ** T 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 30 ASN Y 14 ASN Y 30 ASN Y 180 HIS 4 180 HIS 7 110 GLN 8 30 ASN ** 8 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 69 GLN c 121 GLN g 52 GLN g 62 GLN g 98 ASN ** h 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 158 ASN l 62 GLN l 158 ASN l 163 ASN o 110 GLN ** p 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 60 HIS ** s 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 114 ASN x 124 ASN AA 98 ASN ** A 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 114 ASN a 30 ASN a 124 ASN AE 73 GLN ** AF 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AF 180 HIS ** AI 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AN 30 ASN ** AN 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 158 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AU 24 ASN ** AU 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 112 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AU 114 ASN AV 14 ASN ** AV 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AV 54 ASN ** AV 158 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AZ 81 GLN ** A2 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2 121 GLN A3 60 HIS A3 124 ASN ** A7 124 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BB 81 GLN ** BB 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BB 135 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BE 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BE 121 GLN BF 30 ASN BI 73 GLN ** BI 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BI 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BM 114 ASN BQ 10 GLN BQ 24 ASN ** BQ 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BQ 121 GLN ** BR 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BR 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BR 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BU 114 ASN BV 81 GLN BV 180 HIS Total number of N/Q/H flips: 54 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8438 moved from start: 0.4098 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.050 101280 Z= 0.238 Angle : 0.692 12.035 140310 Z= 0.372 Chirality : 0.039 0.199 15780 Planarity : 0.004 0.046 15240 Dihedral : 17.893 89.966 20040 Min Nonbonded Distance : 2.042 Molprobity Statistics. All-atom Clashscore : 12.55 Ramachandran Plot: Outliers : 0.58 % Allowed : 6.27 % Favored : 93.15 % Rotamer: Outliers : 5.77 % Allowed : 23.23 % Favored : 71.00 % 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: -0.82 (0.08), residues: 10380 helix: 0.24 (0.06), residues: 6210 sheet: -0.44 (0.24), residues: 360 loop : -1.80 (0.10), residues: 3810 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.040 0.002 TRP 3 41 HIS 0.010 0.001 HIS 4 180 PHE 0.025 0.002 PHE P 21 TYR 0.035 0.001 TYR 3 91 ARG 0.009 0.001 ARG E 156 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20760 Ramachandran restraints generated. 10380 Oldfield, 0 Emsley, 10380 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20760 Ramachandran restraints generated. 10380 Oldfield, 0 Emsley, 10380 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3563 residues out of total 8850 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 500 poor density : 3063 time to evaluate : 7.980 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 51 TYR cc_start: 0.8771 (t80) cc_final: 0.8568 (t80) REVERT: D 52 GLN cc_start: 0.8705 (mm-40) cc_final: 0.7915 (tt0) REVERT: D 69 GLN cc_start: 0.9341 (tp40) cc_final: 0.8990 (tm-30) REVERT: D 110 GLN cc_start: 0.9095 (mm-40) cc_final: 0.7939 (tp40) REVERT: D 113 ASP cc_start: 0.8732 (m-30) cc_final: 0.8446 (p0) REVERT: D 114 ASN cc_start: 0.8507 (m110) cc_final: 0.8089 (m-40) REVERT: D 123 MET cc_start: 0.7845 (tmm) cc_final: 0.7386 (ttt) REVERT: D 149 ASP cc_start: 0.9141 (t0) cc_final: 0.8826 (t0) REVERT: E 40 PHE cc_start: 0.8999 (t80) cc_final: 0.8636 (t80) REVERT: E 61 ASN cc_start: 0.8276 (t0) cc_final: 0.8052 (t0) REVERT: E 77 PHE cc_start: 0.9068 (t80) cc_final: 0.6965 (m-10) REVERT: E 102 TYR cc_start: 0.9177 (t80) cc_final: 0.8895 (t80) REVERT: H 110 GLN cc_start: 0.8974 (mm-40) cc_final: 0.8770 (mm-40) REVERT: H 114 ASN cc_start: 0.8636 (m110) cc_final: 0.8386 (m110) REVERT: H 117 TYR cc_start: 0.8718 (OUTLIER) cc_final: 0.8293 (t80) REVERT: H 119 LEU cc_start: 0.9428 (tp) cc_final: 0.9154 (tp) REVERT: H 123 MET cc_start: 0.7590 (tmm) cc_final: 0.7147 (ttt) REVERT: H 155 THR cc_start: 0.9328 (p) cc_final: 0.8800 (p) REVERT: I 117 LYS cc_start: 0.8828 (mtmm) cc_final: 0.8528 (mtmm) REVERT: I 127 LYS cc_start: 0.8919 (OUTLIER) cc_final: 0.8667 (ttmt) REVERT: L 114 ASN cc_start: 0.8001 (m-40) cc_final: 0.7729 (m110) REVERT: L 117 TYR cc_start: 0.9033 (OUTLIER) cc_final: 0.8239 (t80) REVERT: L 123 MET cc_start: 0.8392 (tmm) cc_final: 0.8117 (tmm) REVERT: L 147 THR cc_start: 0.9340 (p) cc_final: 0.9133 (t) REVERT: L 155 THR cc_start: 0.8369 (p) cc_final: 0.7959 (p) REVERT: M 43 GLN cc_start: 0.8710 (mp10) cc_final: 0.8064 (mp10) REVERT: M 54 ASN cc_start: 0.8217 (m110) cc_final: 0.7842 (m110) REVERT: M 117 LYS cc_start: 0.8929 (mmmm) cc_final: 0.8713 (mmmm) REVERT: M 187 PHE cc_start: 0.6930 (OUTLIER) cc_final: 0.6682 (t80) REVERT: P 47 ASP cc_start: 0.7567 (t0) cc_final: 0.7249 (t0) REVERT: P 52 GLN cc_start: 0.8564 (mm-40) cc_final: 0.8361 (mm-40) REVERT: P 60 ASP cc_start: 0.8248 (t0) cc_final: 0.7863 (t0) REVERT: P 91 TYR cc_start: 0.8380 (OUTLIER) cc_final: 0.7875 (t80) REVERT: P 142 ASP cc_start: 0.9307 (p0) cc_final: 0.8982 (p0) REVERT: P 146 HIS cc_start: 0.8212 (p-80) cc_final: 0.7943 (p-80) REVERT: P 147 THR cc_start: 0.9331 (p) cc_final: 0.9070 (t) REVERT: P 158 GLU cc_start: 0.8695 (OUTLIER) cc_final: 0.8288 (pp20) REVERT: Q 61 ASN cc_start: 0.8641 (OUTLIER) cc_final: 0.8410 (t0) REVERT: Q 81 GLN cc_start: 0.8502 (pt0) cc_final: 0.7766 (pm20) REVERT: T 83 THR cc_start: 0.8995 (OUTLIER) cc_final: 0.8673 (m) REVERT: T 142 ASP cc_start: 0.9138 (p0) cc_final: 0.8893 (p0) REVERT: T 159 ASP cc_start: 0.9262 (p0) cc_final: 0.9033 (p0) REVERT: U 39 GLU cc_start: 0.7989 (tm-30) cc_final: 0.7569 (tm-30) REVERT: U 49 GLU cc_start: 0.9078 (tp30) cc_final: 0.8835 (tp30) REVERT: U 54 ASN cc_start: 0.7721 (m110) cc_final: 0.7308 (m110) REVERT: U 77 PHE cc_start: 0.8063 (t80) cc_final: 0.7542 (t80) REVERT: U 105 TYR cc_start: 0.7146 (t80) cc_final: 0.6667 (t80) REVERT: U 121 GLU cc_start: 0.8764 (tp30) cc_final: 0.8529 (tp30) REVERT: X 47 ASP cc_start: 0.7853 (OUTLIER) cc_final: 0.7036 (t70) REVERT: X 123 MET cc_start: 0.8251 (tmm) cc_final: 0.7835 (tmm) REVERT: X 142 ASP cc_start: 0.9170 (p0) cc_final: 0.8745 (p0) REVERT: X 146 HIS cc_start: 0.7842 (p-80) cc_final: 0.7574 (p-80) REVERT: X 152 LYS cc_start: 0.8591 (ptpp) cc_final: 0.8335 (ptmm) REVERT: X 156 ASP cc_start: 0.9004 (m-30) cc_final: 0.8347 (m-30) REVERT: X 159 ASP cc_start: 0.9203 (p0) cc_final: 0.8746 (p0) REVERT: Y 54 ASN cc_start: 0.8320 (m110) cc_final: 0.7947 (m110) REVERT: Y 187 PHE cc_start: 0.8158 (OUTLIER) cc_final: 0.7625 (t80) REVERT: 3 142 ASP cc_start: 0.9290 (p0) cc_final: 0.8788 (p0) REVERT: 3 152 LYS cc_start: 0.9390 (mmtp) cc_final: 0.9171 (mmmm) REVERT: 4 10 PHE cc_start: 0.9100 (m-80) cc_final: 0.8874 (m-80) REVERT: 4 15 ASP cc_start: 0.8942 (p0) cc_final: 0.8728 (p0) REVERT: 4 96 GLU cc_start: 0.9067 (mp0) cc_final: 0.8241 (mp0) REVERT: 4 111 GLN cc_start: 0.8223 (pm20) cc_final: 0.8002 (mp10) REVERT: 7 23 MET cc_start: 0.8635 (mmm) cc_final: 0.8350 (tpp) REVERT: 7 117 TYR cc_start: 0.8815 (OUTLIER) cc_final: 0.8579 (t80) REVERT: 7 149 ASP cc_start: 0.8557 (t0) cc_final: 0.8277 (t0) REVERT: 7 155 THR cc_start: 0.9509 (p) cc_final: 0.9303 (p) REVERT: 8 38 LYS cc_start: 0.8962 (tptm) cc_final: 0.8465 (tppt) REVERT: 8 121 GLU cc_start: 0.8978 (tp30) cc_final: 0.8709 (tp30) REVERT: 8 127 LYS cc_start: 0.9462 (tmmt) cc_final: 0.8979 (pttt) REVERT: c 48 LYS cc_start: 0.8672 (tppt) cc_final: 0.8348 (tppt) REVERT: c 85 GLN cc_start: 0.8462 (OUTLIER) cc_final: 0.8202 (mt0) REVERT: c 162 LEU cc_start: 0.8849 (mt) cc_final: 0.8642 (mt) REVERT: d 32 MET cc_start: 0.8843 (mtm) cc_final: 0.8617 (mtm) REVERT: d 54 ASN cc_start: 0.7684 (m110) cc_final: 0.7313 (m110) REVERT: d 96 GLU cc_start: 0.8658 (mt-10) cc_final: 0.8134 (tt0) REVERT: d 100 PHE cc_start: 0.8678 (t80) cc_final: 0.7604 (t80) REVERT: d 143 ASP cc_start: 0.8179 (t70) cc_final: 0.7749 (t70) REVERT: d 152 ASP cc_start: 0.8428 (p0) cc_final: 0.7982 (p0) REVERT: g 52 GLN cc_start: 0.8850 (mm-40) cc_final: 0.8590 (mm-40) REVERT: g 123 MET cc_start: 0.8322 (tmm) cc_final: 0.8074 (tmm) REVERT: h 54 ASN cc_start: 0.8329 (m110) cc_final: 0.7949 (m110) REVERT: h 102 TYR cc_start: 0.9000 (t80) cc_final: 0.8518 (t80) REVERT: k 24 ASN cc_start: 0.8985 (m-40) cc_final: 0.8681 (m-40) REVERT: k 91 TYR cc_start: 0.8348 (OUTLIER) cc_final: 0.7893 (t80) REVERT: k 106 GLU cc_start: 0.6501 (mp0) cc_final: 0.6131 (mp0) REVERT: l 124 ASN cc_start: 0.8843 (m110) cc_final: 0.8410 (m-40) REVERT: l 143 ASP cc_start: 0.9184 (t70) cc_final: 0.8741 (t70) REVERT: o 48 LYS cc_start: 0.8695 (tppt) cc_final: 0.8450 (mtmm) REVERT: o 98 ASN cc_start: 0.8811 (m-40) cc_final: 0.8250 (t0) REVERT: o 113 ASP cc_start: 0.9407 (t70) cc_final: 0.9026 (t0) REVERT: o 123 MET cc_start: 0.8577 (tmm) cc_final: 0.8367 (tmm) REVERT: p 32 MET cc_start: 0.7939 (mtm) cc_final: 0.7417 (mtt) REVERT: p 39 GLU cc_start: 0.8482 (tp30) cc_final: 0.7961 (tp30) REVERT: p 43 GLN cc_start: 0.9088 (mp10) cc_final: 0.8724 (mp10) REVERT: p 57 THR cc_start: 0.8813 (m) cc_final: 0.8607 (p) REVERT: p 62 GLN cc_start: 0.8825 (tp40) cc_final: 0.8316 (tp-100) REVERT: p 127 LYS cc_start: 0.9256 (tmmt) cc_final: 0.8944 (ttmt) REVERT: p 152 ASP cc_start: 0.8797 (p0) cc_final: 0.8230 (p0) REVERT: p 198 GLU cc_start: 0.9044 (tp30) cc_final: 0.8696 (tp30) REVERT: s 21 PHE cc_start: 0.8885 (t80) cc_final: 0.8570 (t80) REVERT: s 25 VAL cc_start: 0.9389 (p) cc_final: 0.9178 (m) REVERT: s 48 LYS cc_start: 0.8988 (OUTLIER) cc_final: 0.8514 (mmpt) REVERT: s 110 GLN cc_start: 0.8189 (pt0) cc_final: 0.7464 (tp-100) REVERT: s 113 ASP cc_start: 0.8739 (m-30) cc_final: 0.8440 (m-30) REVERT: s 114 ASN cc_start: 0.8876 (m-40) cc_final: 0.7842 (m110) REVERT: s 149 ASP cc_start: 0.8624 (t0) cc_final: 0.8295 (t0) REVERT: s 156 ASP cc_start: 0.9049 (m-30) cc_final: 0.8629 (m-30) REVERT: s 158 GLU cc_start: 0.8588 (OUTLIER) cc_final: 0.8232 (pp20) REVERT: s 159 ASP cc_start: 0.9037 (p0) cc_final: 0.8775 (p0) REVERT: t 39 GLU cc_start: 0.8147 (tp30) cc_final: 0.7667 (tp30) REVERT: t 43 GLN cc_start: 0.8424 (mp10) cc_final: 0.7792 (mp10) REVERT: t 62 GLN cc_start: 0.8673 (mm-40) cc_final: 0.8172 (mm-40) REVERT: t 85 GLU cc_start: 0.8865 (tp30) cc_final: 0.8326 (tp30) REVERT: t 127 LYS cc_start: 0.9314 (tmmt) cc_final: 0.8917 (ttpp) REVERT: t 199 GLU cc_start: 0.8805 (tm-30) cc_final: 0.7811 (tm-30) REVERT: w 28 THR cc_start: 0.8553 (m) cc_final: 0.8198 (m) REVERT: w 48 LYS cc_start: 0.8879 (tppt) cc_final: 0.8398 (tptp) REVERT: w 58 ILE cc_start: 0.9485 (tp) cc_final: 0.9283 (tp) REVERT: w 60 ASP cc_start: 0.8623 (t0) cc_final: 0.8373 (t0) REVERT: w 89 MET cc_start: 0.8704 (mtt) cc_final: 0.8481 (mtt) REVERT: w 110 GLN cc_start: 0.8781 (mm-40) cc_final: 0.8356 (mm-40) REVERT: w 114 ASN cc_start: 0.8215 (m-40) cc_final: 0.7570 (m-40) REVERT: w 142 ASP cc_start: 0.9064 (p0) cc_final: 0.8645 (p0) REVERT: w 149 ASP cc_start: 0.8777 (t0) cc_final: 0.8366 (t0) REVERT: w 152 LYS cc_start: 0.9010 (ptpp) cc_final: 0.8761 (mmmm) REVERT: w 156 ASP cc_start: 0.9195 (m-30) cc_final: 0.8776 (m-30) REVERT: w 158 GLU cc_start: 0.9071 (pm20) cc_final: 0.8747 (pm20) REVERT: x 35 ASP cc_start: 0.8839 (OUTLIER) cc_final: 0.8477 (p0) REVERT: x 54 ASN cc_start: 0.8234 (m110) cc_final: 0.7947 (m110) REVERT: x 61 ASN cc_start: 0.8534 (t0) cc_final: 0.8241 (t0) REVERT: x 157 LYS cc_start: 0.8599 (ptpp) cc_final: 0.7759 (pttm) REVERT: AA 10 GLN cc_start: 0.8837 (tp-100) cc_final: 0.8596 (tp40) REVERT: AA 20 ARG cc_start: 0.8226 (mmp80) cc_final: 0.7958 (mmp-170) REVERT: AA 58 ILE cc_start: 0.9206 (tp) cc_final: 0.8992 (tp) REVERT: AA 60 ASP cc_start: 0.9099 (OUTLIER) cc_final: 0.8835 (m-30) REVERT: AA 62 GLN cc_start: 0.8422 (mm110) cc_final: 0.8214 (mm-40) REVERT: AA 85 GLN cc_start: 0.8498 (mt0) cc_final: 0.7957 (mt0) REVERT: AA 111 MET cc_start: 0.9327 (ttm) cc_final: 0.9090 (ttt) REVERT: AA 113 ASP cc_start: 0.8745 (m-30) cc_final: 0.8539 (p0) REVERT: AA 117 TYR cc_start: 0.8777 (OUTLIER) cc_final: 0.7878 (t80) REVERT: AA 120 MET cc_start: 0.8376 (mpp) cc_final: 0.8040 (tpt) REVERT: AA 123 MET cc_start: 0.8421 (tmm) cc_final: 0.8186 (tmm) REVERT: AA 139 ILE cc_start: 0.9207 (mp) cc_final: 0.8837 (tp) REVERT: AA 142 ASP cc_start: 0.8986 (p0) cc_final: 0.8570 (p0) REVERT: AA 144 LYS cc_start: 0.8813 (tmmt) cc_final: 0.8447 (mmmt) REVERT: AA 154 LEU cc_start: 0.9093 (mt) cc_final: 0.8733 (mt) REVERT: AA 158 GLU cc_start: 0.9316 (pm20) cc_final: 0.8978 (pm20) REVERT: AB 54 ASN cc_start: 0.8124 (m110) cc_final: 0.7661 (m110) REVERT: AB 58 LYS cc_start: 0.9025 (mttp) cc_final: 0.8474 (mttm) REVERT: AB 62 GLN cc_start: 0.8671 (mm110) cc_final: 0.8221 (mm-40) REVERT: AB 96 GLU cc_start: 0.8695 (mt-10) cc_final: 0.8348 (mm-30) REVERT: AB 124 ASN cc_start: 0.9297 (m-40) cc_final: 0.8939 (m-40) REVERT: AB 191 GLU cc_start: 0.8819 (mp0) cc_final: 0.8325 (mp0) REVERT: A 36 VAL cc_start: 0.9561 (t) cc_final: 0.9255 (p) REVERT: A 76 GLU cc_start: 0.8996 (tp30) cc_final: 0.8666 (tp30) REVERT: A 78 TYR cc_start: 0.8978 (m-10) cc_final: 0.8758 (m-10) REVERT: A 93 GLU cc_start: 0.7640 (tt0) cc_final: 0.6840 (tm-30) REVERT: A 113 ASP cc_start: 0.9174 (m-30) cc_final: 0.8805 (p0) REVERT: A 114 ASN cc_start: 0.8445 (m-40) cc_final: 0.8032 (m110) REVERT: A 123 MET cc_start: 0.8738 (tmm) cc_final: 0.8475 (tmm) REVERT: A 152 LYS cc_start: 0.8933 (ptpp) cc_final: 0.8406 (mtmm) REVERT: A 156 ASP cc_start: 0.9078 (m-30) cc_final: 0.8675 (m-30) REVERT: a 15 ASP cc_start: 0.8857 (p0) cc_final: 0.8609 (p0) REVERT: AE 24 ASN cc_start: 0.8757 (m-40) cc_final: 0.8491 (m-40) REVERT: AE 48 LYS cc_start: 0.9164 (tppt) cc_final: 0.8816 (mmmt) REVERT: AE 53 GLU cc_start: 0.8829 (mm-30) cc_final: 0.8524 (mm-30) REVERT: AE 93 GLU cc_start: 0.7264 (tt0) cc_final: 0.6445 (tm-30) REVERT: AE 110 GLN cc_start: 0.8840 (OUTLIER) cc_final: 0.8616 (pm20) REVERT: AE 113 ASP cc_start: 0.9107 (m-30) cc_final: 0.8772 (m-30) REVERT: AE 117 TYR cc_start: 0.8266 (OUTLIER) cc_final: 0.7523 (t80) REVERT: AE 123 MET cc_start: 0.8192 (tmm) cc_final: 0.7908 (ttt) REVERT: AE 152 LYS cc_start: 0.9228 (mtmm) cc_final: 0.8921 (mtmm) REVERT: AE 158 GLU cc_start: 0.8727 (OUTLIER) cc_final: 0.8310 (pp20) REVERT: AE 159 ASP cc_start: 0.9644 (p0) cc_final: 0.9438 (p0) REVERT: AF 62 GLN cc_start: 0.8820 (mm-40) cc_final: 0.8590 (mm-40) REVERT: AF 96 GLU cc_start: 0.8841 (mt-10) cc_final: 0.8434 (mp0) REVERT: AI 24 ASN cc_start: 0.9032 (t0) cc_final: 0.8255 (t0) REVERT: AI 42 VAL cc_start: 0.8893 (OUTLIER) cc_final: 0.8644 (t) REVERT: AI 139 ILE cc_start: 0.9438 (mt) cc_final: 0.9234 (tp) REVERT: AI 146 HIS cc_start: 0.8337 (p-80) cc_final: 0.7986 (p-80) REVERT: AI 158 GLU cc_start: 0.9068 (OUTLIER) cc_final: 0.8841 (pt0) REVERT: AI 159 ASP cc_start: 0.9401 (p0) cc_final: 0.9101 (p0) REVERT: AJ 34 GLU cc_start: 0.7109 (mm-30) cc_final: 0.6770 (tp30) REVERT: AJ 42 GLU cc_start: 0.8627 (mm-30) cc_final: 0.7864 (mp0) REVERT: AJ 144 GLU cc_start: 0.8540 (mt-10) cc_final: 0.8291 (mm-30) REVERT: AJ 152 ASP cc_start: 0.8343 (p0) cc_final: 0.7897 (p0) REVERT: AM 69 GLN cc_start: 0.9138 (tp40) cc_final: 0.8876 (tp40) REVERT: AM 83 THR cc_start: 0.9051 (m) cc_final: 0.8751 (t) REVERT: AM 91 TYR cc_start: 0.8356 (OUTLIER) cc_final: 0.7576 (t80) REVERT: AM 106 GLU cc_start: 0.6996 (mp0) cc_final: 0.6719 (mp0) REVERT: AM 123 MET cc_start: 0.8778 (tmm) cc_final: 0.8494 (tmm) REVERT: AM 142 ASP cc_start: 0.9056 (p0) cc_final: 0.8644 (p0) REVERT: AM 149 ASP cc_start: 0.8460 (t0) cc_final: 0.7827 (t0) REVERT: AM 152 LYS cc_start: 0.9074 (ptpp) cc_final: 0.8563 (mmtp) REVERT: AM 158 GLU cc_start: 0.7558 (mt-10) cc_final: 0.7129 (mt-10) REVERT: AM 159 ASP cc_start: 0.8990 (p0) cc_final: 0.8588 (p0) REVERT: AM 163 LYS cc_start: 0.8925 (mtmm) cc_final: 0.8634 (ptpp) REVERT: AN 127 LYS cc_start: 0.9366 (tmmt) cc_final: 0.9034 (pttt) REVERT: AQ 91 TYR cc_start: 0.8593 (OUTLIER) cc_final: 0.7405 (t80) REVERT: AQ 110 GLN cc_start: 0.9229 (mm-40) cc_final: 0.8882 (mm110) REVERT: AQ 112 HIS cc_start: 0.8447 (t70) cc_final: 0.8083 (t-90) REVERT: AQ 116 LEU cc_start: 0.9141 (OUTLIER) cc_final: 0.8817 (tp) REVERT: AQ 123 MET cc_start: 0.9015 (tmm) cc_final: 0.8528 (tmm) REVERT: AQ 147 THR cc_start: 0.8966 (p) cc_final: 0.8699 (t) REVERT: AQ 158 GLU cc_start: 0.7211 (OUTLIER) cc_final: 0.6208 (mt-10) REVERT: AQ 159 ASP cc_start: 0.9125 (p0) cc_final: 0.8889 (p0) REVERT: AR 50 LYS cc_start: 0.8678 (ttmt) cc_final: 0.8165 (ttmt) REVERT: AR 102 TYR cc_start: 0.9328 (t80) cc_final: 0.8580 (t80) REVERT: AR 143 ASP cc_start: 0.8838 (t70) cc_final: 0.8495 (t70) REVERT: AR 152 ASP cc_start: 0.7503 (p0) cc_final: 0.6851 (p0) REVERT: AU 24 ASN cc_start: 0.8430 (OUTLIER) cc_final: 0.8189 (m-40) REVERT: AU 28 THR cc_start: 0.8907 (m) cc_final: 0.8674 (m) REVERT: AU 89 MET cc_start: 0.8430 (mtm) cc_final: 0.8136 (mtm) REVERT: AU 106 GLU cc_start: 0.7442 (mp0) cc_final: 0.7212 (mp0) REVERT: AU 110 GLN cc_start: 0.8294 (pt0) cc_final: 0.7824 (tt0) REVERT: AU 121 GLN cc_start: 0.8788 (mm110) cc_final: 0.8440 (mm-40) REVERT: AU 139 ILE cc_start: 0.9339 (mm) cc_final: 0.9087 (tp) REVERT: AU 149 ASP cc_start: 0.7630 (t0) cc_final: 0.7255 (t0) REVERT: AV 127 LYS cc_start: 0.9356 (tmmt) cc_final: 0.8838 (ttpt) REVERT: AV 143 ASP cc_start: 0.8568 (t70) cc_final: 0.8295 (t70) REVERT: AY 23 MET cc_start: 0.7008 (mtm) cc_final: 0.6795 (ttp) REVERT: AY 44 LYS cc_start: 0.8930 (mmmm) cc_final: 0.8641 (mmmm) REVERT: AY 89 MET cc_start: 0.8758 (mtm) cc_final: 0.8412 (mtm) REVERT: AY 98 ASN cc_start: 0.9183 (t0) cc_final: 0.8918 (t0) REVERT: AY 110 GLN cc_start: 0.9316 (mm110) cc_final: 0.9038 (mm-40) REVERT: AZ 35 ASP cc_start: 0.8495 (p0) cc_final: 0.8273 (p0) REVERT: AZ 62 GLN cc_start: 0.8680 (mm110) cc_final: 0.8361 (mm-40) REVERT: AZ 121 GLU cc_start: 0.8901 (tp30) cc_final: 0.8147 (tp30) REVERT: AZ 152 ASP cc_start: 0.8752 (OUTLIER) cc_final: 0.7688 (m-30) REVERT: A2 76 GLU cc_start: 0.9006 (tp30) cc_final: 0.8754 (tp30) REVERT: A2 110 GLN cc_start: 0.8265 (OUTLIER) cc_final: 0.7843 (tm-30) REVERT: A2 114 ASN cc_start: 0.8958 (m110) cc_final: 0.8693 (m110) REVERT: A2 120 MET cc_start: 0.8597 (mpp) cc_final: 0.8304 (mpp) REVERT: A2 135 ILE cc_start: 0.8914 (mp) cc_final: 0.8444 (tp) REVERT: A2 158 GLU cc_start: 0.8836 (OUTLIER) cc_final: 0.8514 (pp20) REVERT: A2 159 ASP cc_start: 0.9485 (p0) cc_final: 0.8459 (p0) REVERT: A3 152 ASP cc_start: 0.8934 (p0) cc_final: 0.8562 (p0) REVERT: A6 60 ASP cc_start: 0.8595 (t0) cc_final: 0.8161 (t70) REVERT: A6 117 TYR cc_start: 0.8616 (m-80) cc_final: 0.8334 (t80) REVERT: A6 142 ASP cc_start: 0.9235 (p0) cc_final: 0.8760 (p0) REVERT: A7 42 GLU cc_start: 0.8668 (mm-30) cc_final: 0.8346 (mm-30) REVERT: A7 84 ASN cc_start: 0.8900 (m-40) cc_final: 0.8508 (t0) REVERT: A7 121 GLU cc_start: 0.8386 (tp30) cc_final: 0.7896 (tp30) REVERT: A7 152 ASP cc_start: 0.8826 (p0) cc_final: 0.8329 (p0) REVERT: A7 199 GLU cc_start: 0.8763 (tm-30) cc_final: 0.8416 (tm-30) REVERT: BA 93 GLU cc_start: 0.6986 (tt0) cc_final: 0.5932 (tm-30) REVERT: BA 150 MET cc_start: 0.9170 (mmp) cc_final: 0.8955 (mmp) REVERT: BA 158 GLU cc_start: 0.8981 (OUTLIER) cc_final: 0.8482 (pp20) REVERT: BB 45 TYR cc_start: 0.9210 (t80) cc_final: 0.8650 (t80) REVERT: BB 49 GLU cc_start: 0.8191 (pt0) cc_final: 0.7840 (pt0) REVERT: BB 50 LYS cc_start: 0.9144 (ttmm) cc_final: 0.8694 (tttm) REVERT: BB 54 ASN cc_start: 0.8057 (m110) cc_final: 0.7776 (m-40) REVERT: BB 61 ASN cc_start: 0.8906 (t0) cc_final: 0.8663 (t0) REVERT: BB 143 ASP cc_start: 0.8356 (t70) cc_final: 0.8019 (t70) REVERT: BB 187 PHE cc_start: 0.7925 (OUTLIER) cc_final: 0.7459 (t80) REVERT: BB 194 TYR cc_start: 0.8420 (m-80) cc_final: 0.7945 (m-80) REVERT: BE 24 ASN cc_start: 0.9240 (m-40) cc_final: 0.8959 (m110) REVERT: BE 62 GLN cc_start: 0.7659 (tp40) cc_final: 0.7432 (mm110) REVERT: BE 113 ASP cc_start: 0.9173 (m-30) cc_final: 0.8863 (p0) REVERT: BE 152 LYS cc_start: 0.9267 (ptpp) cc_final: 0.8941 (mtmm) REVERT: BE 154 LEU cc_start: 0.9158 (mt) cc_final: 0.8562 (mp) REVERT: BE 155 THR cc_start: 0.9372 (p) cc_final: 0.9106 (p) REVERT: BE 156 ASP cc_start: 0.9083 (m-30) cc_final: 0.8780 (m-30) REVERT: BE 158 GLU cc_start: 0.8185 (OUTLIER) cc_final: 0.7898 (mp0) REVERT: BE 161 LEU cc_start: 0.8972 (tp) cc_final: 0.8766 (tp) REVERT: BF 50 LYS cc_start: 0.8745 (mmtm) cc_final: 0.8508 (mmtm) REVERT: BF 54 ASN cc_start: 0.8003 (m110) cc_final: 0.7553 (m110) REVERT: BF 127 LYS cc_start: 0.9256 (tmmt) cc_final: 0.8962 (tmmt) REVERT: BI 48 LYS cc_start: 0.8705 (tppt) cc_final: 0.8196 (tppp) REVERT: BI 69 GLN cc_start: 0.9155 (tp40) cc_final: 0.8520 (tm-30) REVERT: BI 113 ASP cc_start: 0.8853 (m-30) cc_final: 0.8549 (m-30) REVERT: BI 139 ILE cc_start: 0.9504 (mt) cc_final: 0.9228 (tp) REVERT: BI 142 ASP cc_start: 0.8988 (p0) cc_final: 0.8639 (p0) REVERT: BI 155 THR cc_start: 0.9108 (p) cc_final: 0.8601 (p) REVERT: BI 158 GLU cc_start: 0.9144 (OUTLIER) cc_final: 0.8696 (pm20) REVERT: BJ 77 PHE cc_start: 0.8507 (t80) cc_final: 0.7928 (t80) REVERT: BJ 83 ILE cc_start: 0.9318 (OUTLIER) cc_final: 0.8956 (mt) REVERT: BJ 127 LYS cc_start: 0.9217 (tmmt) cc_final: 0.8731 (pttm) REVERT: BJ 161 LEU cc_start: 0.8383 (mp) cc_final: 0.7905 (mp) REVERT: BJ 192 SER cc_start: 0.8900 (m) cc_final: 0.8063 (t) REVERT: BM 47 ASP cc_start: 0.8876 (t0) cc_final: 0.8598 (t70) REVERT: BM 48 LYS cc_start: 0.9017 (tppt) cc_final: 0.8784 (tttt) REVERT: BM 60 ASP cc_start: 0.7259 (t70) cc_final: 0.6972 (t70) REVERT: BM 76 GLU cc_start: 0.8299 (pp20) cc_final: 0.7930 (pp20) REVERT: BM 91 TYR cc_start: 0.8894 (OUTLIER) cc_final: 0.7995 (t80) REVERT: BM 114 ASN cc_start: 0.8368 (m-40) cc_final: 0.7640 (m110) REVERT: BN 39 GLU cc_start: 0.7858 (tm-30) cc_final: 0.7614 (tm-30) REVERT: BN 43 GLN cc_start: 0.8590 (mp10) cc_final: 0.8339 (mp10) REVERT: BN 77 PHE cc_start: 0.8427 (t80) cc_final: 0.7771 (t80) REVERT: BN 129 ILE cc_start: 0.9201 (mm) cc_final: 0.8932 (mm) REVERT: BN 192 SER cc_start: 0.8130 (m) cc_final: 0.7729 (t) REVERT: BQ 66 LEU cc_start: 0.9111 (tp) cc_final: 0.8902 (tt) REVERT: BQ 112 HIS cc_start: 0.9101 (t70) cc_final: 0.8684 (t70) REVERT: BR 13 ARG cc_start: 0.7649 (mtm110) cc_final: 0.7172 (ptt90) REVERT: BR 25 TYR cc_start: 0.9019 (t80) cc_final: 0.8814 (t80) REVERT: BR 81 GLN cc_start: 0.8757 (pp30) cc_final: 0.8241 (pp30) REVERT: BR 116 LYS cc_start: 0.9385 (mttm) cc_final: 0.9184 (mtmm) REVERT: BR 198 GLU cc_start: 0.8072 (mt-10) cc_final: 0.7733 (mp0) REVERT: BU 102 ASP cc_start: 0.7703 (p0) cc_final: 0.7340 (p0) REVERT: BU 108 LEU cc_start: 0.9306 (tt) cc_final: 0.9090 (tt) REVERT: BU 154 LEU cc_start: 0.8626 (mm) cc_final: 0.8362 (mm) REVERT: BV 118 ILE cc_start: 0.9568 (mm) cc_final: 0.9250 (tp) REVERT: BV 175 ILE cc_start: 0.4070 (OUTLIER) cc_final: 0.3726 (pt) outliers start: 500 outliers final: 329 residues processed: 3279 average time/residue: 0.8620 time to fit residues: 4928.2738 Evaluate side-chains 3133 residues out of total 8850 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 367 poor density : 2766 time to evaluate : 7.770 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 9 SER Chi-restraints excluded: chain D residue 54 THR Chi-restraints excluded: chain D residue 70 VAL Chi-restraints excluded: chain D residue 91 TYR Chi-restraints excluded: chain D residue 100 ILE Chi-restraints excluded: chain D residue 120 MET Chi-restraints excluded: chain E residue 29 VAL Chi-restraints excluded: chain E residue 30 ASN Chi-restraints excluded: chain E residue 70 SER Chi-restraints excluded: chain E residue 82 ILE Chi-restraints excluded: chain E residue 100 PHE Chi-restraints excluded: chain E residue 113 ASN Chi-restraints excluded: chain E residue 124 ASN Chi-restraints excluded: chain E residue 140 THR Chi-restraints excluded: chain E residue 148 ILE Chi-restraints excluded: chain E residue 155 VAL Chi-restraints excluded: chain H residue 31 VAL Chi-restraints excluded: chain H residue 46 ILE Chi-restraints excluded: chain H residue 54 THR Chi-restraints excluded: chain H residue 117 TYR Chi-restraints excluded: chain H residue 120 MET Chi-restraints excluded: chain H residue 137 VAL Chi-restraints excluded: chain I residue 14 ASN Chi-restraints excluded: chain I residue 127 LYS Chi-restraints excluded: chain I residue 178 THR Chi-restraints excluded: chain I residue 184 THR Chi-restraints excluded: chain L residue 80 ILE Chi-restraints excluded: chain L residue 95 VAL Chi-restraints excluded: chain L residue 96 VAL Chi-restraints excluded: chain L residue 108 LEU Chi-restraints excluded: chain L residue 117 TYR Chi-restraints excluded: chain L residue 121 GLN Chi-restraints excluded: chain L residue 137 VAL Chi-restraints excluded: chain L residue 162 LEU Chi-restraints excluded: chain M residue 29 VAL Chi-restraints excluded: chain M residue 30 ASN Chi-restraints excluded: chain M residue 63 LEU Chi-restraints excluded: chain M residue 155 VAL Chi-restraints excluded: chain M residue 184 THR Chi-restraints excluded: chain M residue 187 PHE Chi-restraints excluded: chain P residue 31 VAL Chi-restraints excluded: chain P residue 54 THR Chi-restraints excluded: chain P residue 70 VAL Chi-restraints excluded: chain P residue 91 TYR Chi-restraints excluded: chain P residue 101 LEU Chi-restraints excluded: chain P residue 158 GLU Chi-restraints excluded: chain P residue 162 LEU Chi-restraints excluded: chain Q residue 14 ASN Chi-restraints excluded: chain Q residue 57 THR Chi-restraints excluded: chain Q residue 61 ASN Chi-restraints excluded: chain Q residue 63 LEU Chi-restraints excluded: chain Q residue 65 THR Chi-restraints excluded: chain Q residue 118 ILE Chi-restraints excluded: chain Q residue 152 ASP Chi-restraints excluded: chain Q residue 180 HIS Chi-restraints excluded: chain T residue 41 TRP Chi-restraints excluded: chain T residue 42 VAL Chi-restraints excluded: chain T residue 70 VAL Chi-restraints excluded: chain T residue 83 THR Chi-restraints excluded: chain T residue 120 MET Chi-restraints excluded: chain T residue 137 VAL Chi-restraints excluded: chain T residue 141 LYS Chi-restraints excluded: chain U residue 14 ASN Chi-restraints excluded: chain U residue 29 VAL Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain U residue 82 ILE Chi-restraints excluded: chain U residue 140 THR Chi-restraints excluded: chain U residue 178 THR Chi-restraints excluded: chain X residue 47 ASP Chi-restraints excluded: chain X residue 91 TYR Chi-restraints excluded: chain X residue 96 VAL Chi-restraints excluded: chain X residue 98 ASN Chi-restraints excluded: chain X residue 100 ILE Chi-restraints excluded: chain X residue 137 VAL Chi-restraints excluded: chain X residue 158 GLU Chi-restraints excluded: chain Y residue 30 ASN Chi-restraints excluded: chain Y residue 35 ASP Chi-restraints excluded: chain Y residue 83 ILE Chi-restraints excluded: chain Y residue 170 LEU Chi-restraints excluded: chain Y residue 180 HIS Chi-restraints excluded: chain Y residue 187 PHE Chi-restraints excluded: chain 3 residue 32 LEU Chi-restraints excluded: chain 3 residue 59 SER Chi-restraints excluded: chain 3 residue 91 TYR Chi-restraints excluded: chain 3 residue 96 VAL Chi-restraints excluded: chain 3 residue 101 LEU Chi-restraints excluded: chain 3 residue 117 TYR Chi-restraints excluded: chain 4 residue 24 LEU Chi-restraints excluded: chain 4 residue 113 ASN Chi-restraints excluded: chain 4 residue 136 GLU Chi-restraints excluded: chain 7 residue 28 THR Chi-restraints excluded: chain 7 residue 42 VAL Chi-restraints excluded: chain 7 residue 46 ILE Chi-restraints excluded: chain 7 residue 53 GLU Chi-restraints excluded: chain 7 residue 100 ILE Chi-restraints excluded: chain 7 residue 110 GLN Chi-restraints excluded: chain 7 residue 117 TYR Chi-restraints excluded: chain 7 residue 145 THR Chi-restraints excluded: chain 7 residue 152 LYS Chi-restraints excluded: chain 8 residue 13 ARG Chi-restraints excluded: chain 8 residue 14 ASN Chi-restraints excluded: chain 8 residue 81 GLN Chi-restraints excluded: chain c residue 54 THR Chi-restraints excluded: chain c residue 66 LEU Chi-restraints excluded: chain c residue 85 GLN Chi-restraints excluded: chain c residue 91 TYR Chi-restraints excluded: chain c residue 100 ILE Chi-restraints excluded: chain c residue 110 GLN Chi-restraints excluded: chain c residue 153 VAL Chi-restraints excluded: chain d residue 14 ASN Chi-restraints excluded: chain d residue 29 VAL Chi-restraints excluded: chain d residue 63 LEU Chi-restraints excluded: chain g residue 66 LEU Chi-restraints excluded: chain g residue 85 GLN Chi-restraints excluded: chain g residue 91 TYR Chi-restraints excluded: chain g residue 100 ILE Chi-restraints excluded: chain g residue 101 LEU Chi-restraints excluded: chain h residue 66 THR Chi-restraints excluded: chain h residue 177 THR Chi-restraints excluded: chain h residue 187 PHE Chi-restraints excluded: chain k residue 91 TYR Chi-restraints excluded: chain k residue 100 ILE Chi-restraints excluded: chain k residue 101 LEU Chi-restraints excluded: chain k residue 110 GLN Chi-restraints excluded: chain k residue 117 TYR Chi-restraints excluded: chain k residue 120 MET Chi-restraints excluded: chain k residue 158 GLU Chi-restraints excluded: chain l residue 29 VAL Chi-restraints excluded: chain l residue 83 ILE Chi-restraints excluded: chain l residue 146 ASN Chi-restraints excluded: chain l residue 195 SER Chi-restraints excluded: chain o residue 8 LEU Chi-restraints excluded: chain o residue 54 THR Chi-restraints excluded: chain o residue 64 SER Chi-restraints excluded: chain o residue 88 LEU Chi-restraints excluded: chain o residue 96 VAL Chi-restraints excluded: chain o residue 158 GLU Chi-restraints excluded: chain p residue 29 VAL Chi-restraints excluded: chain p residue 105 TYR Chi-restraints excluded: chain p residue 113 ASN Chi-restraints excluded: chain p residue 136 GLU Chi-restraints excluded: chain p residue 147 VAL Chi-restraints excluded: chain p residue 175 ILE Chi-restraints excluded: chain p residue 178 THR Chi-restraints excluded: chain s residue 9 SER Chi-restraints excluded: chain s residue 42 VAL Chi-restraints excluded: chain s residue 48 LYS Chi-restraints excluded: chain s residue 64 SER Chi-restraints excluded: chain s residue 73 GLN Chi-restraints excluded: chain s residue 100 ILE Chi-restraints excluded: chain s residue 119 LEU Chi-restraints excluded: chain s residue 137 VAL Chi-restraints excluded: chain s residue 158 GLU Chi-restraints excluded: chain t residue 70 SER Chi-restraints excluded: chain t residue 113 ASN Chi-restraints excluded: chain t residue 118 ILE Chi-restraints excluded: chain t residue 153 ASP Chi-restraints excluded: chain t residue 163 ASN Chi-restraints excluded: chain t residue 177 THR Chi-restraints excluded: chain t residue 187 PHE Chi-restraints excluded: chain t residue 194 TYR Chi-restraints excluded: chain w residue 32 LEU Chi-restraints excluded: chain w residue 42 VAL Chi-restraints excluded: chain w residue 46 ILE Chi-restraints excluded: chain w residue 62 GLN Chi-restraints excluded: chain w residue 100 ILE Chi-restraints excluded: chain w residue 119 LEU Chi-restraints excluded: chain w residue 145 THR Chi-restraints excluded: chain x residue 27 ILE Chi-restraints excluded: chain x residue 35 ASP Chi-restraints excluded: chain x residue 79 LEU Chi-restraints excluded: chain x residue 133 VAL Chi-restraints excluded: chain x residue 148 ILE Chi-restraints excluded: chain AA residue 28 THR Chi-restraints excluded: chain AA residue 54 THR Chi-restraints excluded: chain AA residue 60 ASP Chi-restraints excluded: chain AA residue 66 LEU Chi-restraints excluded: chain AA residue 83 THR Chi-restraints excluded: chain AA residue 91 TYR Chi-restraints excluded: chain AA residue 116 LEU Chi-restraints excluded: chain AA residue 117 TYR Chi-restraints excluded: chain AB residue 35 ASP Chi-restraints excluded: chain AB residue 83 ILE Chi-restraints excluded: chain AB residue 136 GLU Chi-restraints excluded: chain AB residue 142 LEU Chi-restraints excluded: chain AB residue 187 PHE Chi-restraints excluded: chain A residue 42 VAL Chi-restraints excluded: chain A residue 50 SER Chi-restraints excluded: chain A residue 66 LEU Chi-restraints excluded: chain A residue 91 TYR Chi-restraints excluded: chain A residue 101 LEU Chi-restraints excluded: chain A residue 102 ASP Chi-restraints excluded: chain A residue 137 VAL Chi-restraints excluded: chain A residue 153 VAL Chi-restraints excluded: chain a residue 14 ASN Chi-restraints excluded: chain a residue 35 ASP Chi-restraints excluded: chain a residue 83 ILE Chi-restraints excluded: chain a residue 87 ILE Chi-restraints excluded: chain a residue 178 THR Chi-restraints excluded: chain AE residue 36 VAL Chi-restraints excluded: chain AE residue 64 SER Chi-restraints excluded: chain AE residue 83 THR Chi-restraints excluded: chain AE residue 95 VAL Chi-restraints excluded: chain AE residue 96 VAL Chi-restraints excluded: chain AE residue 110 GLN Chi-restraints excluded: chain AE residue 117 TYR Chi-restraints excluded: chain AE residue 120 MET Chi-restraints excluded: chain AE residue 137 VAL Chi-restraints excluded: chain AE residue 145 THR Chi-restraints excluded: chain AE residue 147 THR Chi-restraints excluded: chain AE residue 158 GLU Chi-restraints excluded: chain AF residue 67 LEU Chi-restraints excluded: chain AF residue 83 ILE Chi-restraints excluded: chain AF residue 97 THR Chi-restraints excluded: chain AF residue 184 THR Chi-restraints excluded: chain AI residue 42 VAL Chi-restraints excluded: chain AI residue 58 ILE Chi-restraints excluded: chain AI residue 83 THR Chi-restraints excluded: chain AI residue 96 VAL Chi-restraints excluded: chain AI residue 158 GLU Chi-restraints excluded: chain AI residue 161 LEU Chi-restraints excluded: chain AJ residue 29 VAL Chi-restraints excluded: chain AJ residue 97 THR Chi-restraints excluded: chain AJ residue 140 THR Chi-restraints excluded: chain AJ residue 178 THR Chi-restraints excluded: chain AJ residue 184 THR Chi-restraints excluded: chain AM residue 28 THR Chi-restraints excluded: chain AM residue 42 VAL Chi-restraints excluded: chain AM residue 70 VAL Chi-restraints excluded: chain AM residue 91 TYR Chi-restraints excluded: chain AM residue 95 VAL Chi-restraints excluded: chain AM residue 145 THR Chi-restraints excluded: chain AM residue 154 LEU Chi-restraints excluded: chain AN residue 30 ASN Chi-restraints excluded: chain AN residue 82 ILE Chi-restraints excluded: chain AN residue 195 SER Chi-restraints excluded: chain AQ residue 9 SER Chi-restraints excluded: chain AQ residue 70 VAL Chi-restraints excluded: chain AQ residue 83 THR Chi-restraints excluded: chain AQ residue 91 TYR Chi-restraints excluded: chain AQ residue 116 LEU Chi-restraints excluded: chain AQ residue 158 GLU Chi-restraints excluded: chain AR residue 126 LEU Chi-restraints excluded: chain AR residue 146 ASN Chi-restraints excluded: chain AR residue 177 THR Chi-restraints excluded: chain AR residue 178 THR Chi-restraints excluded: chain AU residue 24 ASN Chi-restraints excluded: chain AU residue 54 THR Chi-restraints excluded: chain AU residue 96 VAL Chi-restraints excluded: chain AU residue 100 ILE Chi-restraints excluded: chain AU residue 120 MET Chi-restraints excluded: chain AU residue 151 SER Chi-restraints excluded: chain AV residue 14 ASN Chi-restraints excluded: chain AV residue 29 VAL Chi-restraints excluded: chain AV residue 42 GLU Chi-restraints excluded: chain AV residue 66 THR Chi-restraints excluded: chain AV residue 83 ILE Chi-restraints excluded: chain AV residue 140 THR Chi-restraints excluded: chain AV residue 147 VAL Chi-restraints excluded: chain AV residue 178 THR Chi-restraints excluded: chain AY residue 32 LEU Chi-restraints excluded: chain AY residue 91 TYR Chi-restraints excluded: chain AY residue 120 MET Chi-restraints excluded: chain AY residue 137 VAL Chi-restraints excluded: chain AZ residue 30 ASN Chi-restraints excluded: chain AZ residue 65 THR Chi-restraints excluded: chain AZ residue 67 LEU Chi-restraints excluded: chain AZ residue 113 ASN Chi-restraints excluded: chain AZ residue 152 ASP Chi-restraints excluded: chain AZ residue 184 THR Chi-restraints excluded: chain AZ residue 197 LEU Chi-restraints excluded: chain AZ residue 198 GLU Chi-restraints excluded: chain A2 residue 9 SER Chi-restraints excluded: chain A2 residue 28 THR Chi-restraints excluded: chain A2 residue 54 THR Chi-restraints excluded: chain A2 residue 91 TYR Chi-restraints excluded: chain A2 residue 110 GLN Chi-restraints excluded: chain A2 residue 137 VAL Chi-restraints excluded: chain A2 residue 158 GLU Chi-restraints excluded: chain A3 residue 14 ASN Chi-restraints excluded: chain A3 residue 57 THR Chi-restraints excluded: chain A3 residue 83 ILE Chi-restraints excluded: chain A3 residue 117 LYS Chi-restraints excluded: chain A3 residue 155 VAL Chi-restraints excluded: chain A3 residue 161 LEU Chi-restraints excluded: chain A3 residue 177 THR Chi-restraints excluded: chain A6 residue 70 VAL Chi-restraints excluded: chain A6 residue 91 TYR Chi-restraints excluded: chain A6 residue 101 LEU Chi-restraints excluded: chain A7 residue 30 ASN Chi-restraints excluded: chain A7 residue 57 THR Chi-restraints excluded: chain A7 residue 67 LEU Chi-restraints excluded: chain A7 residue 105 TYR Chi-restraints excluded: chain A7 residue 119 LEU Chi-restraints excluded: chain A7 residue 155 VAL Chi-restraints excluded: chain A7 residue 177 THR Chi-restraints excluded: chain BA residue 70 VAL Chi-restraints excluded: chain BA residue 83 THR Chi-restraints excluded: chain BA residue 96 VAL Chi-restraints excluded: chain BA residue 117 TYR Chi-restraints excluded: chain BA residue 139 ILE Chi-restraints excluded: chain BA residue 158 GLU Chi-restraints excluded: chain BB residue 65 THR Chi-restraints excluded: chain BB residue 83 ILE Chi-restraints excluded: chain BB residue 97 THR Chi-restraints excluded: chain BB residue 187 PHE Chi-restraints excluded: chain BE residue 8 LEU Chi-restraints excluded: chain BE residue 46 ILE Chi-restraints excluded: chain BE residue 54 THR Chi-restraints excluded: chain BE residue 88 LEU Chi-restraints excluded: chain BE residue 91 TYR Chi-restraints excluded: chain BE residue 137 VAL Chi-restraints excluded: chain BE residue 145 THR Chi-restraints excluded: chain BE residue 158 GLU Chi-restraints excluded: chain BF residue 59 ILE Chi-restraints excluded: chain BI residue 41 TRP Chi-restraints excluded: chain BI residue 83 THR Chi-restraints excluded: chain BI residue 100 ILE Chi-restraints excluded: chain BI residue 158 GLU Chi-restraints excluded: chain BI residue 161 LEU Chi-restraints excluded: chain BJ residue 29 VAL Chi-restraints excluded: chain BJ residue 30 ASN Chi-restraints excluded: chain BJ residue 83 ILE Chi-restraints excluded: chain BJ residue 175 ILE Chi-restraints excluded: chain BJ residue 178 THR Chi-restraints excluded: chain BM residue 66 LEU Chi-restraints excluded: chain BM residue 83 THR Chi-restraints excluded: chain BM residue 91 TYR Chi-restraints excluded: chain BM residue 146 HIS Chi-restraints excluded: chain BM residue 147 THR Chi-restraints excluded: chain BN residue 14 ASN Chi-restraints excluded: chain BN residue 29 VAL Chi-restraints excluded: chain BN residue 153 ASP Chi-restraints excluded: chain BN residue 177 THR Chi-restraints excluded: chain BN residue 184 THR Chi-restraints excluded: chain BQ residue 24 ASN Chi-restraints excluded: chain BQ residue 28 THR Chi-restraints excluded: chain BQ residue 42 VAL Chi-restraints excluded: chain BQ residue 74 VAL Chi-restraints excluded: chain BQ residue 83 THR Chi-restraints excluded: chain BQ residue 95 VAL Chi-restraints excluded: chain BQ residue 100 ILE Chi-restraints excluded: chain BQ residue 135 ILE Chi-restraints excluded: chain BQ residue 137 VAL Chi-restraints excluded: chain BQ residue 147 THR Chi-restraints excluded: chain BR residue 14 ASN Chi-restraints excluded: chain BR residue 29 VAL Chi-restraints excluded: chain BR residue 82 ILE Chi-restraints excluded: chain BR residue 113 ASN Chi-restraints excluded: chain BR residue 126 LEU Chi-restraints excluded: chain BR residue 184 THR Chi-restraints excluded: chain BU residue 46 ILE Chi-restraints excluded: chain BU residue 120 MET Chi-restraints excluded: chain BU residue 137 VAL Chi-restraints excluded: chain BU residue 139 ILE Chi-restraints excluded: chain BU residue 147 THR Chi-restraints excluded: chain BV residue 14 ASN Chi-restraints excluded: chain BV residue 32 MET Chi-restraints excluded: chain BV residue 63 LEU Chi-restraints excluded: chain BV residue 66 THR Chi-restraints excluded: chain BV residue 82 ILE Chi-restraints excluded: chain BV residue 97 THR Chi-restraints excluded: chain BV residue 122 THR Chi-restraints excluded: chain BV residue 136 GLU Chi-restraints excluded: chain BV residue 140 THR Chi-restraints excluded: chain BV residue 175 ILE Chi-restraints excluded: chain BV residue 197 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1080 random chunks: chunk 970 optimal weight: 7.9990 chunk 738 optimal weight: 1.9990 chunk 509 optimal weight: 3.9990 chunk 108 optimal weight: 8.9990 chunk 468 optimal weight: 7.9990 chunk 659 optimal weight: 9.9990 chunk 986 optimal weight: 0.0570 chunk 1043 optimal weight: 20.0000 chunk 515 optimal weight: 9.9990 chunk 934 optimal weight: 9.9990 chunk 281 optimal weight: 0.8980 overall best weight: 2.9904 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 114 ASN E 30 ASN ** H 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 30 ASN ** I 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 110 GLN U 30 ASN ** U 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 163 ASN Y 30 ASN Y 124 ASN Y 180 HIS 3 114 ASN ** 8 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 52 GLN c 73 GLN d 61 ASN g 62 GLN g 98 ASN h 81 GLN l 62 GLN ** l 135 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 158 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 114 ASN p 81 GLN ** s 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 81 GLN w 62 GLN AA 98 ASN ** A 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 110 GLN AF 30 ASN AF 163 ASN AF 180 HIS ** AI 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 112 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AR 14 ASN AR 158 ASN AR 171 GLN ** AU 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AU 112 HIS ** AV 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AV 158 ASN AY 24 ASN ** AY 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AZ 81 GLN ** A2 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A3 14 ASN A3 81 GLN ** A7 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A7 81 GLN A7 94 HIS ** A7 124 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BB 14 ASN BB 81 GLN ** BE 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BF 81 GLN BI 110 GLN BI 114 ASN BJ 54 ASN ** BJ 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BR 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BR 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BV 61 ASN Total number of N/Q/H flips: 44 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8471 moved from start: 0.4555 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.057 101280 Z= 0.250 Angle : 0.692 11.065 140310 Z= 0.371 Chirality : 0.040 0.172 15780 Planarity : 0.004 0.065 15240 Dihedral : 17.664 89.537 20040 Min Nonbonded Distance : 2.034 Molprobity Statistics. All-atom Clashscore : 12.60 Ramachandran Plot: Outliers : 0.58 % Allowed : 6.42 % Favored : 93.01 % Rotamer: Outliers : 6.93 % Allowed : 24.21 % Favored : 68.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.75 (0.08), residues: 10380 helix: 0.33 (0.06), residues: 6180 sheet: -0.37 (0.24), residues: 360 loop : -1.85 (0.10), residues: 3840 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.038 0.002 TRPBI 41 HIS 0.015 0.001 HIS Y 180 PHE 0.029 0.002 PHEAV 77 TYR 0.037 0.001 TYRA2 91 ARG 0.010 0.001 ARGAF 156 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20760 Ramachandran restraints generated. 10380 Oldfield, 0 Emsley, 10380 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20760 Ramachandran restraints generated. 10380 Oldfield, 0 Emsley, 10380 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3527 residues out of total 8850 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 601 poor density : 2926 time to evaluate : 7.909 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 52 GLN cc_start: 0.8817 (mm-40) cc_final: 0.7755 (tt0) REVERT: D 69 GLN cc_start: 0.9350 (tp40) cc_final: 0.9026 (tm-30) REVERT: D 110 GLN cc_start: 0.9122 (mm-40) cc_final: 0.8449 (tp40) REVERT: D 114 ASN cc_start: 0.8750 (m-40) cc_final: 0.8262 (m-40) REVERT: D 123 MET cc_start: 0.7821 (tmm) cc_final: 0.7478 (ttt) REVERT: D 149 ASP cc_start: 0.9200 (t0) cc_final: 0.8881 (t0) REVERT: D 158 GLU cc_start: 0.9658 (pm20) cc_final: 0.9290 (pm20) REVERT: E 61 ASN cc_start: 0.8316 (t0) cc_final: 0.8063 (t0) REVERT: E 77 PHE cc_start: 0.8917 (t80) cc_final: 0.6907 (m-10) REVERT: E 156 ARG cc_start: 0.8121 (tmm160) cc_final: 0.7364 (tmm160) REVERT: H 10 GLN cc_start: 0.8716 (mm110) cc_final: 0.7921 (tp40) REVERT: H 89 MET cc_start: 0.8693 (mtp) cc_final: 0.8161 (mtm) REVERT: H 98 ASN cc_start: 0.9031 (t0) cc_final: 0.8821 (t0) REVERT: H 110 GLN cc_start: 0.8988 (mm-40) cc_final: 0.8702 (mm-40) REVERT: H 114 ASN cc_start: 0.8689 (m110) cc_final: 0.8460 (m110) REVERT: H 117 TYR cc_start: 0.8741 (OUTLIER) cc_final: 0.8288 (t80) REVERT: H 119 LEU cc_start: 0.9351 (tp) cc_final: 0.9024 (tp) REVERT: H 123 MET cc_start: 0.7656 (tmm) cc_final: 0.7254 (ttt) REVERT: H 155 THR cc_start: 0.9254 (p) cc_final: 0.8985 (p) REVERT: H 158 GLU cc_start: 0.9356 (pm20) cc_final: 0.9094 (pm20) REVERT: I 127 LYS cc_start: 0.8941 (OUTLIER) cc_final: 0.8690 (ttmt) REVERT: I 199 GLU cc_start: 0.8420 (tm-30) cc_final: 0.8219 (tm-30) REVERT: L 114 ASN cc_start: 0.8012 (m-40) cc_final: 0.7631 (m110) REVERT: L 121 GLN cc_start: 0.9078 (OUTLIER) cc_final: 0.8762 (mm-40) REVERT: L 123 MET cc_start: 0.8400 (tmm) cc_final: 0.8095 (tmm) REVERT: L 159 ASP cc_start: 0.8326 (p0) cc_final: 0.8017 (p0) REVERT: M 43 GLN cc_start: 0.8654 (mp10) cc_final: 0.8286 (mp10) REVERT: M 54 ASN cc_start: 0.8308 (m110) cc_final: 0.7897 (m110) REVERT: P 21 PHE cc_start: 0.9027 (t80) cc_final: 0.8803 (t80) REVERT: P 47 ASP cc_start: 0.7750 (t0) cc_final: 0.7524 (t0) REVERT: P 52 GLN cc_start: 0.8654 (mm-40) cc_final: 0.8451 (mm-40) REVERT: P 91 TYR cc_start: 0.8696 (OUTLIER) cc_final: 0.8279 (t80) REVERT: P 142 ASP cc_start: 0.9240 (p0) cc_final: 0.8843 (p0) REVERT: P 146 HIS cc_start: 0.8258 (p-80) cc_final: 0.8043 (p-80) REVERT: P 149 ASP cc_start: 0.8334 (t0) cc_final: 0.8101 (t0) REVERT: P 158 GLU cc_start: 0.8828 (OUTLIER) cc_final: 0.8353 (pp20) REVERT: Q 61 ASN cc_start: 0.8666 (OUTLIER) cc_final: 0.8380 (t0) REVERT: Q 81 GLN cc_start: 0.8158 (pt0) cc_final: 0.7760 (pm20) REVERT: Q 111 GLN cc_start: 0.8449 (pt0) cc_final: 0.8097 (mt0) REVERT: T 20 ARG cc_start: 0.8985 (mmp80) cc_final: 0.8705 (mmp80) REVERT: T 93 GLU cc_start: 0.7204 (tt0) cc_final: 0.6488 (tm-30) REVERT: T 142 ASP cc_start: 0.9112 (p0) cc_final: 0.8772 (p0) REVERT: T 161 LEU cc_start: 0.9557 (OUTLIER) cc_final: 0.9275 (mm) REVERT: U 39 GLU cc_start: 0.8130 (tm-30) cc_final: 0.7546 (tm-30) REVERT: U 43 GLN cc_start: 0.8642 (mp10) cc_final: 0.7455 (mp10) REVERT: U 105 TYR cc_start: 0.7251 (t80) cc_final: 0.6647 (t80) REVERT: U 121 GLU cc_start: 0.8766 (tp30) cc_final: 0.8495 (tp30) REVERT: X 47 ASP cc_start: 0.7814 (OUTLIER) cc_final: 0.6645 (t70) REVERT: X 123 MET cc_start: 0.8306 (tmm) cc_final: 0.7870 (tmm) REVERT: X 142 ASP cc_start: 0.9194 (p0) cc_final: 0.8786 (p0) REVERT: X 146 HIS cc_start: 0.7873 (p-80) cc_final: 0.7639 (p-80) REVERT: X 152 LYS cc_start: 0.8634 (ptpp) cc_final: 0.8347 (ptmm) REVERT: X 156 ASP cc_start: 0.9008 (m-30) cc_final: 0.8360 (m-30) REVERT: X 159 ASP cc_start: 0.9175 (p0) cc_final: 0.8747 (p0) REVERT: Y 54 ASN cc_start: 0.8416 (m110) cc_final: 0.8022 (m110) REVERT: Y 187 PHE cc_start: 0.8222 (OUTLIER) cc_final: 0.7773 (t80) REVERT: 3 41 TRP cc_start: 0.5076 (OUTLIER) cc_final: 0.4671 (t60) REVERT: 3 69 GLN cc_start: 0.8905 (tp-100) cc_final: 0.8470 (tt0) REVERT: 3 110 GLN cc_start: 0.8091 (tp40) cc_final: 0.7796 (tp40) REVERT: 3 142 ASP cc_start: 0.9319 (p0) cc_final: 0.8796 (p0) REVERT: 3 152 LYS cc_start: 0.9378 (mmtp) cc_final: 0.9094 (mmmm) REVERT: 4 10 PHE cc_start: 0.9134 (m-80) cc_final: 0.8908 (m-80) REVERT: 4 49 GLU cc_start: 0.8178 (pt0) cc_final: 0.7935 (pt0) REVERT: 4 79 LEU cc_start: 0.8841 (tt) cc_final: 0.8534 (tt) REVERT: 4 96 GLU cc_start: 0.9017 (mp0) cc_final: 0.7946 (mp0) REVERT: 4 191 GLU cc_start: 0.8771 (mp0) cc_final: 0.8563 (mp0) REVERT: 7 23 MET cc_start: 0.8723 (mmm) cc_final: 0.8368 (tpp) REVERT: 7 93 GLU cc_start: 0.7186 (tt0) cc_final: 0.6885 (tm-30) REVERT: 7 106 GLU cc_start: 0.8332 (OUTLIER) cc_final: 0.8040 (mp0) REVERT: 7 117 TYR cc_start: 0.8827 (OUTLIER) cc_final: 0.8592 (t80) REVERT: 8 38 LYS cc_start: 0.8907 (tptm) cc_final: 0.8385 (tppt) REVERT: 8 121 GLU cc_start: 0.8945 (tp30) cc_final: 0.8704 (tp30) REVERT: 8 127 LYS cc_start: 0.9459 (tmmt) cc_final: 0.8995 (pttm) REVERT: c 48 LYS cc_start: 0.8726 (tppt) cc_final: 0.8393 (tppt) REVERT: c 85 GLN cc_start: 0.8478 (OUTLIER) cc_final: 0.8264 (mt0) REVERT: c 117 TYR cc_start: 0.8707 (OUTLIER) cc_final: 0.8292 (t80) REVERT: c 154 LEU cc_start: 0.8742 (mt) cc_final: 0.8514 (mt) REVERT: d 32 MET cc_start: 0.8802 (mtm) cc_final: 0.8475 (mtm) REVERT: d 54 ASN cc_start: 0.7673 (m110) cc_final: 0.7293 (m110) REVERT: d 96 GLU cc_start: 0.8739 (mt-10) cc_final: 0.8178 (tt0) REVERT: d 100 PHE cc_start: 0.8641 (t80) cc_final: 0.8011 (t80) REVERT: d 143 ASP cc_start: 0.8309 (t70) cc_final: 0.7905 (t70) REVERT: d 152 ASP cc_start: 0.8553 (p0) cc_final: 0.8168 (p0) REVERT: g 10 GLN cc_start: 0.8679 (tp40) cc_final: 0.8426 (tp40) REVERT: g 89 MET cc_start: 0.8484 (mtm) cc_final: 0.7825 (mtm) REVERT: g 110 GLN cc_start: 0.9271 (mm110) cc_final: 0.8576 (mm110) REVERT: g 113 ASP cc_start: 0.9251 (t0) cc_final: 0.9041 (p0) REVERT: g 123 MET cc_start: 0.8411 (tmm) cc_final: 0.8119 (tmm) REVERT: g 154 LEU cc_start: 0.8880 (mt) cc_final: 0.8633 (tt) REVERT: h 54 ASN cc_start: 0.8357 (m110) cc_final: 0.8023 (m110) REVERT: h 102 TYR cc_start: 0.9038 (t80) cc_final: 0.8664 (t80) REVERT: k 24 ASN cc_start: 0.9130 (m-40) cc_final: 0.8793 (m-40) REVERT: k 91 TYR cc_start: 0.8420 (OUTLIER) cc_final: 0.8067 (t80) REVERT: k 106 GLU cc_start: 0.6284 (mp0) cc_final: 0.5867 (mp0) REVERT: k 113 ASP cc_start: 0.9352 (t70) cc_final: 0.9030 (t70) REVERT: l 24 LEU cc_start: 0.9036 (OUTLIER) cc_final: 0.8721 (mt) REVERT: l 124 ASN cc_start: 0.8845 (m110) cc_final: 0.8384 (m-40) REVERT: l 143 ASP cc_start: 0.9208 (t70) cc_final: 0.8710 (t70) REVERT: l 157 LYS cc_start: 0.8962 (tmmt) cc_final: 0.8708 (ptmm) REVERT: o 48 LYS cc_start: 0.8845 (tppt) cc_final: 0.8518 (mtmm) REVERT: o 85 GLN cc_start: 0.7965 (OUTLIER) cc_final: 0.7557 (mt0) REVERT: o 106 GLU cc_start: 0.8860 (tp30) cc_final: 0.8611 (tp30) REVERT: o 110 GLN cc_start: 0.9136 (mm110) cc_final: 0.8733 (mp10) REVERT: o 113 ASP cc_start: 0.9403 (t70) cc_final: 0.9046 (t0) REVERT: o 123 MET cc_start: 0.8496 (tmm) cc_final: 0.8294 (tmm) REVERT: p 32 MET cc_start: 0.7955 (mtm) cc_final: 0.7510 (mtt) REVERT: p 39 GLU cc_start: 0.8476 (tp30) cc_final: 0.7954 (tp30) REVERT: p 43 GLN cc_start: 0.9124 (mp10) cc_final: 0.8761 (mp10) REVERT: p 57 THR cc_start: 0.8817 (m) cc_final: 0.8523 (p) REVERT: p 62 GLN cc_start: 0.8897 (tp40) cc_final: 0.8364 (tp-100) REVERT: p 81 GLN cc_start: 0.9063 (OUTLIER) cc_final: 0.8474 (pm20) REVERT: p 127 LYS cc_start: 0.9242 (tmmt) cc_final: 0.8910 (ttmt) REVERT: p 152 ASP cc_start: 0.8843 (p0) cc_final: 0.8454 (p0) REVERT: p 198 GLU cc_start: 0.9006 (OUTLIER) cc_final: 0.8718 (tp30) REVERT: s 41 TRP cc_start: 0.5664 (t60) cc_final: 0.5441 (t60) REVERT: s 48 LYS cc_start: 0.8899 (OUTLIER) cc_final: 0.8464 (mmpt) REVERT: s 113 ASP cc_start: 0.8714 (m-30) cc_final: 0.8469 (m-30) REVERT: s 114 ASN cc_start: 0.8969 (m-40) cc_final: 0.8690 (m-40) REVERT: s 149 ASP cc_start: 0.8647 (t0) cc_final: 0.8356 (t0) REVERT: s 156 ASP cc_start: 0.9023 (m-30) cc_final: 0.8710 (m-30) REVERT: s 158 GLU cc_start: 0.8523 (OUTLIER) cc_final: 0.8272 (pp20) REVERT: s 159 ASP cc_start: 0.9085 (p0) cc_final: 0.8832 (p0) REVERT: t 39 GLU cc_start: 0.8177 (tp30) cc_final: 0.7911 (tp30) REVERT: t 43 GLN cc_start: 0.8430 (mp10) cc_final: 0.7897 (mp10) REVERT: t 67 LEU cc_start: 0.9072 (OUTLIER) cc_final: 0.8826 (tt) REVERT: t 81 GLN cc_start: 0.8646 (pt0) cc_final: 0.7822 (pm20) REVERT: t 127 LYS cc_start: 0.9332 (tmmt) cc_final: 0.9078 (ttpt) REVERT: t 192 SER cc_start: 0.8612 (m) cc_final: 0.7749 (t) REVERT: w 28 THR cc_start: 0.8506 (m) cc_final: 0.8171 (m) REVERT: w 53 GLU cc_start: 0.7631 (mm-30) cc_final: 0.7292 (mm-30) REVERT: w 58 ILE cc_start: 0.9505 (tp) cc_final: 0.9290 (tp) REVERT: w 60 ASP cc_start: 0.8495 (t0) cc_final: 0.8220 (t0) REVERT: w 89 MET cc_start: 0.8773 (mtt) cc_final: 0.8467 (mtt) REVERT: w 110 GLN cc_start: 0.8808 (mm-40) cc_final: 0.7676 (mm-40) REVERT: w 114 ASN cc_start: 0.8306 (m-40) cc_final: 0.7892 (m-40) REVERT: w 142 ASP cc_start: 0.9106 (p0) cc_final: 0.8716 (p0) REVERT: w 149 ASP cc_start: 0.8872 (t0) cc_final: 0.8481 (t0) REVERT: w 152 LYS cc_start: 0.9038 (ptpp) cc_final: 0.8724 (mmmm) REVERT: w 156 ASP cc_start: 0.9159 (m-30) cc_final: 0.8688 (m-30) REVERT: w 158 GLU cc_start: 0.9090 (pm20) cc_final: 0.8869 (pm20) REVERT: x 11 ASP cc_start: 0.8540 (m-30) cc_final: 0.8297 (m-30) REVERT: x 35 ASP cc_start: 0.8908 (OUTLIER) cc_final: 0.8508 (p0) REVERT: x 54 ASN cc_start: 0.8322 (m110) cc_final: 0.8093 (m110) REVERT: x 61 ASN cc_start: 0.8541 (t0) cc_final: 0.8172 (t0) REVERT: x 144 GLU cc_start: 0.8699 (mp0) cc_final: 0.8176 (mm-30) REVERT: x 153 ASP cc_start: 0.8879 (m-30) cc_final: 0.8531 (m-30) REVERT: x 157 LYS cc_start: 0.8604 (ptpp) cc_final: 0.8064 (pttm) REVERT: AA 10 GLN cc_start: 0.8839 (tp-100) cc_final: 0.8520 (tp40) REVERT: AA 60 ASP cc_start: 0.9067 (OUTLIER) cc_final: 0.8787 (m-30) REVERT: AA 85 GLN cc_start: 0.8561 (OUTLIER) cc_final: 0.8330 (mt0) REVERT: AA 93 GLU cc_start: 0.7494 (tt0) cc_final: 0.7090 (tm-30) REVERT: AA 113 ASP cc_start: 0.8749 (m-30) cc_final: 0.8526 (p0) REVERT: AA 117 TYR cc_start: 0.8789 (OUTLIER) cc_final: 0.8225 (t80) REVERT: AA 123 MET cc_start: 0.8784 (tmm) cc_final: 0.8536 (tmm) REVERT: AA 139 ILE cc_start: 0.9250 (mp) cc_final: 0.8806 (tp) REVERT: AA 142 ASP cc_start: 0.8970 (p0) cc_final: 0.8724 (p0) REVERT: AA 152 LYS cc_start: 0.8327 (ptmm) cc_final: 0.8117 (ptmm) REVERT: AA 154 LEU cc_start: 0.9103 (mt) cc_final: 0.8889 (mt) REVERT: AB 34 GLU cc_start: 0.8174 (pm20) cc_final: 0.7915 (pp20) REVERT: AB 54 ASN cc_start: 0.8097 (m110) cc_final: 0.7562 (m110) REVERT: AB 58 LYS cc_start: 0.9023 (mttp) cc_final: 0.8452 (mttp) REVERT: AB 62 GLN cc_start: 0.8664 (mm110) cc_final: 0.8248 (mm-40) REVERT: AB 96 GLU cc_start: 0.8697 (mt-10) cc_final: 0.8344 (mm-30) REVERT: AB 102 TYR cc_start: 0.9310 (t80) cc_final: 0.9016 (t80) REVERT: AB 111 GLN cc_start: 0.8601 (pp30) cc_final: 0.8348 (pp30) REVERT: AB 124 ASN cc_start: 0.9289 (m-40) cc_final: 0.8915 (m-40) REVERT: AB 157 LYS cc_start: 0.8675 (ptpp) cc_final: 0.8457 (pttm) REVERT: AB 191 GLU cc_start: 0.8849 (mp0) cc_final: 0.8414 (mp0) REVERT: A 36 VAL cc_start: 0.9516 (t) cc_final: 0.9208 (p) REVERT: A 69 GLN cc_start: 0.9274 (tp-100) cc_final: 0.8755 (tp40) REVERT: A 76 GLU cc_start: 0.9012 (tp30) cc_final: 0.8683 (tp30) REVERT: A 93 GLU cc_start: 0.7808 (tt0) cc_final: 0.6877 (tm-30) REVERT: A 113 ASP cc_start: 0.9118 (m-30) cc_final: 0.8864 (p0) REVERT: A 114 ASN cc_start: 0.8427 (m-40) cc_final: 0.7922 (m110) REVERT: A 152 LYS cc_start: 0.8931 (ptpp) cc_final: 0.8430 (mtmm) REVERT: A 156 ASP cc_start: 0.9102 (m-30) cc_final: 0.8698 (m-30) REVERT: A 164 ARG cc_start: 0.7947 (tpt90) cc_final: 0.7668 (tpt90) REVERT: a 15 ASP cc_start: 0.8879 (p0) cc_final: 0.8623 (p0) REVERT: AE 24 ASN cc_start: 0.8694 (m-40) cc_final: 0.8398 (m-40) REVERT: AE 48 LYS cc_start: 0.8976 (tppt) cc_final: 0.8701 (mmmt) REVERT: AE 53 GLU cc_start: 0.8845 (mm-30) cc_final: 0.8530 (mm-30) REVERT: AE 93 GLU cc_start: 0.7820 (tt0) cc_final: 0.7134 (tm-30) REVERT: AE 113 ASP cc_start: 0.9100 (m-30) cc_final: 0.8850 (m-30) REVERT: AE 123 MET cc_start: 0.8376 (tmm) cc_final: 0.8103 (ttt) REVERT: AE 158 GLU cc_start: 0.8825 (OUTLIER) cc_final: 0.8341 (pp20) REVERT: AE 159 ASP cc_start: 0.9636 (p0) cc_final: 0.9362 (p0) REVERT: AF 62 GLN cc_start: 0.8851 (mm-40) cc_final: 0.8450 (mm-40) REVERT: AF 96 GLU cc_start: 0.8870 (mt-10) cc_final: 0.8516 (mp0) REVERT: AF 152 ASP cc_start: 0.7593 (p0) cc_final: 0.7216 (p0) REVERT: AI 24 ASN cc_start: 0.8937 (t0) cc_final: 0.8303 (t0) REVERT: AI 139 ILE cc_start: 0.9431 (mt) cc_final: 0.9209 (tp) REVERT: AI 146 HIS cc_start: 0.8388 (p-80) cc_final: 0.8027 (p-80) REVERT: AI 158 GLU cc_start: 0.8993 (OUTLIER) cc_final: 0.8766 (pt0) REVERT: AI 159 ASP cc_start: 0.9333 (p0) cc_final: 0.8989 (p0) REVERT: AJ 34 GLU cc_start: 0.7132 (mm-30) cc_final: 0.6807 (tp30) REVERT: AJ 144 GLU cc_start: 0.8563 (mt-10) cc_final: 0.8273 (mm-30) REVERT: AJ 152 ASP cc_start: 0.8383 (p0) cc_final: 0.8168 (p0) REVERT: AM 69 GLN cc_start: 0.9146 (tp40) cc_final: 0.8775 (tp40) REVERT: AM 83 THR cc_start: 0.8977 (m) cc_final: 0.8696 (t) REVERT: AM 91 TYR cc_start: 0.8306 (OUTLIER) cc_final: 0.7634 (t80) REVERT: AM 106 GLU cc_start: 0.6918 (mp0) cc_final: 0.6626 (mp0) REVERT: AM 123 MET cc_start: 0.9101 (tmm) cc_final: 0.8877 (tmm) REVERT: AM 142 ASP cc_start: 0.9112 (p0) cc_final: 0.8727 (p0) REVERT: AM 149 ASP cc_start: 0.8435 (t0) cc_final: 0.7792 (t0) REVERT: AM 152 LYS cc_start: 0.9127 (ptpp) cc_final: 0.8727 (mmtp) REVERT: AN 127 LYS cc_start: 0.9369 (tmmt) cc_final: 0.9030 (pttt) REVERT: AQ 91 TYR cc_start: 0.8858 (OUTLIER) cc_final: 0.7712 (t80) REVERT: AQ 112 HIS cc_start: 0.8458 (t70) cc_final: 0.8103 (t-90) REVERT: AQ 114 ASN cc_start: 0.8753 (t0) cc_final: 0.8488 (t0) REVERT: AQ 120 MET cc_start: 0.8705 (mpp) cc_final: 0.8424 (mpp) REVERT: AQ 123 MET cc_start: 0.9023 (tmm) cc_final: 0.8501 (tmm) REVERT: AQ 147 THR cc_start: 0.8982 (p) cc_final: 0.8707 (t) REVERT: AQ 158 GLU cc_start: 0.7138 (OUTLIER) cc_final: 0.6037 (mt-10) REVERT: AR 102 TYR cc_start: 0.9351 (t80) cc_final: 0.8575 (t80) REVERT: AR 121 GLU cc_start: 0.8628 (tp30) cc_final: 0.8274 (tp30) REVERT: AR 124 ASN cc_start: 0.8458 (m-40) cc_final: 0.8237 (m-40) REVERT: AR 143 ASP cc_start: 0.8837 (t70) cc_final: 0.8466 (t0) REVERT: AR 152 ASP cc_start: 0.7637 (p0) cc_final: 0.7032 (p0) REVERT: AU 23 MET cc_start: 0.7866 (mtp) cc_final: 0.7484 (tpp) REVERT: AU 28 THR cc_start: 0.9025 (m) cc_final: 0.8771 (m) REVERT: AU 89 MET cc_start: 0.8450 (mtm) cc_final: 0.8019 (mtm) REVERT: AU 110 GLN cc_start: 0.8363 (pt0) cc_final: 0.7845 (tt0) REVERT: AU 139 ILE cc_start: 0.9373 (mm) cc_final: 0.8992 (tp) REVERT: AV 127 LYS cc_start: 0.9377 (tmmt) cc_final: 0.8895 (ttpt) REVERT: AV 143 ASP cc_start: 0.8579 (t70) cc_final: 0.8165 (t70) REVERT: AY 23 MET cc_start: 0.7212 (mtm) cc_final: 0.6830 (ttp) REVERT: AY 24 ASN cc_start: 0.8709 (OUTLIER) cc_final: 0.8472 (t0) REVERT: AY 91 TYR cc_start: 0.8810 (OUTLIER) cc_final: 0.7875 (t80) REVERT: AY 98 ASN cc_start: 0.9195 (t0) cc_final: 0.8861 (t0) REVERT: AY 101 LEU cc_start: 0.9118 (mt) cc_final: 0.8886 (mt) REVERT: AZ 58 LYS cc_start: 0.8762 (mmmm) cc_final: 0.8501 (mmmm) REVERT: AZ 62 GLN cc_start: 0.8643 (mm110) cc_final: 0.8233 (mm-40) REVERT: AZ 121 GLU cc_start: 0.8905 (tp30) cc_final: 0.8166 (tp30) REVERT: A2 76 GLU cc_start: 0.9002 (tp30) cc_final: 0.8797 (tp30) REVERT: A2 85 GLN cc_start: 0.8097 (OUTLIER) cc_final: 0.7854 (mt0) REVERT: A2 91 TYR cc_start: 0.8745 (OUTLIER) cc_final: 0.8380 (t80) REVERT: A2 111 MET cc_start: 0.8885 (ttm) cc_final: 0.8570 (ttm) REVERT: A2 114 ASN cc_start: 0.9008 (m110) cc_final: 0.8162 (m110) REVERT: A2 123 MET cc_start: 0.8329 (tmm) cc_final: 0.8091 (tmm) REVERT: A2 135 ILE cc_start: 0.8963 (mp) cc_final: 0.8648 (tp) REVERT: A2 158 GLU cc_start: 0.8761 (OUTLIER) cc_final: 0.8443 (pp20) REVERT: A2 163 LYS cc_start: 0.9506 (tptp) cc_final: 0.9210 (mttt) REVERT: A3 116 LYS cc_start: 0.8808 (OUTLIER) cc_final: 0.8131 (mtmm) REVERT: A3 152 ASP cc_start: 0.8971 (p0) cc_final: 0.8598 (p0) REVERT: A6 60 ASP cc_start: 0.8366 (t0) cc_final: 0.7916 (t70) REVERT: A6 110 GLN cc_start: 0.8770 (mm-40) cc_final: 0.8222 (tp40) REVERT: A6 117 TYR cc_start: 0.8583 (m-80) cc_final: 0.8221 (t80) REVERT: A6 142 ASP cc_start: 0.9260 (p0) cc_final: 0.8759 (p0) REVERT: A6 159 ASP cc_start: 0.8905 (p0) cc_final: 0.8645 (p0) REVERT: A7 42 GLU cc_start: 0.8609 (mm-30) cc_final: 0.8305 (mm-30) REVERT: A7 54 ASN cc_start: 0.8189 (m110) cc_final: 0.7804 (m110) REVERT: A7 81 GLN cc_start: 0.8422 (OUTLIER) cc_final: 0.8204 (pt0) REVERT: A7 84 ASN cc_start: 0.9065 (m-40) cc_final: 0.8612 (t0) REVERT: A7 121 GLU cc_start: 0.8511 (tp30) cc_final: 0.8041 (tp30) REVERT: A7 152 ASP cc_start: 0.8912 (p0) cc_final: 0.8462 (p0) REVERT: A7 192 SER cc_start: 0.8474 (m) cc_final: 0.7313 (t) REVERT: BA 93 GLU cc_start: 0.7141 (tt0) cc_final: 0.6499 (tm-30) REVERT: BA 150 MET cc_start: 0.9223 (mmp) cc_final: 0.9019 (mmp) REVERT: BA 158 GLU cc_start: 0.8816 (OUTLIER) cc_final: 0.8511 (pp20) REVERT: BB 49 GLU cc_start: 0.8201 (pt0) cc_final: 0.7783 (pt0) REVERT: BB 50 LYS cc_start: 0.9131 (ttmm) cc_final: 0.8628 (tttm) REVERT: BB 54 ASN cc_start: 0.8042 (m110) cc_final: 0.7761 (m-40) REVERT: BB 61 ASN cc_start: 0.8878 (t0) cc_final: 0.8652 (t0) REVERT: BB 143 ASP cc_start: 0.8394 (t70) cc_final: 0.8049 (t70) REVERT: BB 187 PHE cc_start: 0.7887 (OUTLIER) cc_final: 0.7429 (t80) REVERT: BB 194 TYR cc_start: 0.8445 (m-80) cc_final: 0.8047 (m-80) REVERT: BE 62 GLN cc_start: 0.7735 (tp40) cc_final: 0.7470 (mm110) REVERT: BE 152 LYS cc_start: 0.9224 (ptpp) cc_final: 0.8917 (mtmm) REVERT: BE 154 LEU cc_start: 0.9073 (mt) cc_final: 0.8534 (mt) REVERT: BE 156 ASP cc_start: 0.9125 (m-30) cc_final: 0.8774 (m-30) REVERT: BE 157 ILE cc_start: 0.9686 (mm) cc_final: 0.9346 (mt) REVERT: BE 158 GLU cc_start: 0.8194 (OUTLIER) cc_final: 0.7898 (mp0) REVERT: BE 163 LYS cc_start: 0.9235 (ptpp) cc_final: 0.9027 (ptpp) REVERT: BE 164 ARG cc_start: 0.9020 (tpm170) cc_final: 0.8660 (tpt-90) REVERT: BF 127 LYS cc_start: 0.9250 (tmmt) cc_final: 0.8971 (tmmt) REVERT: BI 48 LYS cc_start: 0.8682 (tppt) cc_final: 0.8141 (tppp) REVERT: BI 69 GLN cc_start: 0.9136 (tp40) cc_final: 0.8470 (tm-30) REVERT: BI 96 VAL cc_start: 0.9407 (OUTLIER) cc_final: 0.9196 (p) REVERT: BI 113 ASP cc_start: 0.8810 (m-30) cc_final: 0.8539 (m-30) REVERT: BI 139 ILE cc_start: 0.9488 (mt) cc_final: 0.9216 (tp) REVERT: BI 142 ASP cc_start: 0.9061 (p0) cc_final: 0.8684 (p0) REVERT: BI 155 THR cc_start: 0.9114 (p) cc_final: 0.8714 (p) REVERT: BI 158 GLU cc_start: 0.9105 (OUTLIER) cc_final: 0.8598 (pm20) REVERT: BJ 39 GLU cc_start: 0.7766 (tm-30) cc_final: 0.7379 (tm-30) REVERT: BJ 83 ILE cc_start: 0.9404 (OUTLIER) cc_final: 0.9125 (mt) REVERT: BJ 127 LYS cc_start: 0.9247 (tmmt) cc_final: 0.8696 (pttm) REVERT: BJ 161 LEU cc_start: 0.8428 (mp) cc_final: 0.8077 (mp) REVERT: BJ 192 SER cc_start: 0.8818 (m) cc_final: 0.7963 (t) REVERT: BM 20 ARG cc_start: 0.8743 (mmm160) cc_final: 0.8322 (mmp-170) REVERT: BM 48 LYS cc_start: 0.8989 (tppt) cc_final: 0.8767 (tttt) REVERT: BM 60 ASP cc_start: 0.6915 (t70) cc_final: 0.6489 (t0) REVERT: BM 91 TYR cc_start: 0.8974 (OUTLIER) cc_final: 0.8076 (t80) REVERT: BM 93 GLU cc_start: 0.7591 (tt0) cc_final: 0.6846 (tm-30) REVERT: BM 114 ASN cc_start: 0.8120 (m-40) cc_final: 0.7678 (m110) REVERT: BM 121 GLN cc_start: 0.8506 (mm-40) cc_final: 0.8295 (mm110) REVERT: BN 43 GLN cc_start: 0.8615 (mp10) cc_final: 0.8410 (mp10) REVERT: BN 77 PHE cc_start: 0.8343 (t80) cc_final: 0.7764 (t80) REVERT: BN 192 SER cc_start: 0.8283 (m) cc_final: 0.7616 (t) REVERT: BQ 112 HIS cc_start: 0.8995 (t70) cc_final: 0.8754 (t70) REVERT: BR 13 ARG cc_start: 0.7538 (mtm110) cc_final: 0.7200 (ptt90) REVERT: BR 43 GLN cc_start: 0.8839 (mp10) cc_final: 0.8521 (mp10) REVERT: BR 81 GLN cc_start: 0.8726 (pp30) cc_final: 0.8430 (pm20) REVERT: BR 187 PHE cc_start: 0.8668 (OUTLIER) cc_final: 0.8398 (t80) REVERT: BU 47 ASP cc_start: 0.8440 (OUTLIER) cc_final: 0.7679 (t70) REVERT: BU 85 GLN cc_start: 0.8379 (mt0) cc_final: 0.7867 (mt0) REVERT: BU 89 MET cc_start: 0.8512 (mtm) cc_final: 0.8131 (mtm) REVERT: BU 102 ASP cc_start: 0.7861 (p0) cc_final: 0.7459 (p0) REVERT: BV 34 GLU cc_start: 0.8056 (pm20) cc_final: 0.7793 (pp20) REVERT: BV 175 ILE cc_start: 0.4270 (OUTLIER) cc_final: 0.3944 (pt) outliers start: 601 outliers final: 416 residues processed: 3214 average time/residue: 0.8620 time to fit residues: 4854.7425 Evaluate side-chains 3181 residues out of total 8850 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 464 poor density : 2717 time to evaluate : 7.880 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 8 LEU Chi-restraints excluded: chain D residue 9 SER Chi-restraints excluded: chain D residue 31 VAL Chi-restraints excluded: chain D residue 54 THR Chi-restraints excluded: chain D residue 70 VAL Chi-restraints excluded: chain D residue 83 THR Chi-restraints excluded: chain D residue 91 TYR Chi-restraints excluded: chain D residue 100 ILE Chi-restraints excluded: chain D residue 120 MET Chi-restraints excluded: chain E residue 29 VAL Chi-restraints excluded: chain E residue 70 SER Chi-restraints excluded: chain E residue 82 ILE Chi-restraints excluded: chain E residue 100 PHE Chi-restraints excluded: chain E residue 140 THR Chi-restraints excluded: chain E residue 148 ILE Chi-restraints excluded: chain E residue 155 VAL Chi-restraints excluded: chain E residue 180 HIS Chi-restraints excluded: chain H residue 8 LEU Chi-restraints excluded: chain H residue 31 VAL Chi-restraints excluded: chain H residue 46 ILE Chi-restraints excluded: chain H residue 54 THR Chi-restraints excluded: chain H residue 74 VAL Chi-restraints excluded: chain H residue 96 VAL Chi-restraints excluded: chain H residue 117 TYR Chi-restraints excluded: chain H residue 120 MET Chi-restraints excluded: chain H residue 137 VAL Chi-restraints excluded: chain I residue 14 ASN Chi-restraints excluded: chain I residue 127 LYS Chi-restraints excluded: chain I residue 140 THR Chi-restraints excluded: chain I residue 178 THR Chi-restraints excluded: chain I residue 184 THR Chi-restraints excluded: chain L residue 46 ILE Chi-restraints excluded: chain L residue 80 ILE Chi-restraints excluded: chain L residue 88 LEU Chi-restraints excluded: chain L residue 95 VAL Chi-restraints excluded: chain L residue 96 VAL Chi-restraints excluded: chain L residue 117 TYR Chi-restraints excluded: chain L residue 121 GLN Chi-restraints excluded: chain L residue 137 VAL Chi-restraints excluded: chain L residue 154 LEU Chi-restraints excluded: chain L residue 162 LEU Chi-restraints excluded: chain M residue 30 ASN Chi-restraints excluded: chain M residue 63 LEU Chi-restraints excluded: chain M residue 81 GLN Chi-restraints excluded: chain M residue 146 ASN Chi-restraints excluded: chain M residue 184 THR Chi-restraints excluded: chain P residue 54 THR Chi-restraints excluded: chain P residue 70 VAL Chi-restraints excluded: chain P residue 91 TYR Chi-restraints excluded: chain P residue 101 LEU Chi-restraints excluded: chain P residue 158 GLU Chi-restraints excluded: chain P residue 162 LEU Chi-restraints excluded: chain Q residue 14 ASN Chi-restraints excluded: chain Q residue 57 THR Chi-restraints excluded: chain Q residue 61 ASN Chi-restraints excluded: chain Q residue 63 LEU Chi-restraints excluded: chain Q residue 65 THR Chi-restraints excluded: chain Q residue 118 ILE Chi-restraints excluded: chain Q residue 146 ASN Chi-restraints excluded: chain Q residue 152 ASP Chi-restraints excluded: chain Q residue 197 LEU Chi-restraints excluded: chain T residue 28 THR Chi-restraints excluded: chain T residue 41 TRP Chi-restraints excluded: chain T residue 42 VAL Chi-restraints excluded: chain T residue 47 ASP Chi-restraints excluded: chain T residue 66 LEU Chi-restraints excluded: chain T residue 70 VAL Chi-restraints excluded: chain T residue 101 LEU Chi-restraints excluded: chain T residue 120 MET Chi-restraints excluded: chain T residue 137 VAL Chi-restraints excluded: chain T residue 141 LYS Chi-restraints excluded: chain T residue 161 LEU Chi-restraints excluded: chain U residue 14 ASN Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain U residue 82 ILE Chi-restraints excluded: chain U residue 140 THR Chi-restraints excluded: chain U residue 178 THR Chi-restraints excluded: chain X residue 47 ASP Chi-restraints excluded: chain X residue 91 TYR Chi-restraints excluded: chain X residue 100 ILE Chi-restraints excluded: chain X residue 137 VAL Chi-restraints excluded: chain X residue 148 VAL Chi-restraints excluded: chain X residue 158 GLU Chi-restraints excluded: chain Y residue 14 ASN Chi-restraints excluded: chain Y residue 35 ASP Chi-restraints excluded: chain Y residue 82 ILE Chi-restraints excluded: chain Y residue 83 ILE Chi-restraints excluded: chain Y residue 170 LEU Chi-restraints excluded: chain Y residue 187 PHE Chi-restraints excluded: chain 3 residue 32 LEU Chi-restraints excluded: chain 3 residue 41 TRP Chi-restraints excluded: chain 3 residue 47 ASP Chi-restraints excluded: chain 3 residue 59 SER Chi-restraints excluded: chain 3 residue 64 SER Chi-restraints excluded: chain 3 residue 91 TYR Chi-restraints excluded: chain 3 residue 96 VAL Chi-restraints excluded: chain 3 residue 101 LEU Chi-restraints excluded: chain 3 residue 117 TYR Chi-restraints excluded: chain 4 residue 14 ASN Chi-restraints excluded: chain 4 residue 24 LEU Chi-restraints excluded: chain 4 residue 47 ASN Chi-restraints excluded: chain 4 residue 83 ILE Chi-restraints excluded: chain 4 residue 113 ASN Chi-restraints excluded: chain 4 residue 136 GLU Chi-restraints excluded: chain 7 residue 42 VAL Chi-restraints excluded: chain 7 residue 46 ILE Chi-restraints excluded: chain 7 residue 53 GLU Chi-restraints excluded: chain 7 residue 66 LEU Chi-restraints excluded: chain 7 residue 100 ILE Chi-restraints excluded: chain 7 residue 106 GLU Chi-restraints excluded: chain 7 residue 117 TYR Chi-restraints excluded: chain 7 residue 145 THR Chi-restraints excluded: chain 7 residue 147 THR Chi-restraints excluded: chain 7 residue 152 LYS Chi-restraints excluded: chain 8 residue 13 ARG Chi-restraints excluded: chain 8 residue 14 ASN Chi-restraints excluded: chain 8 residue 81 GLN Chi-restraints excluded: chain 8 residue 113 ASN Chi-restraints excluded: chain 8 residue 140 THR Chi-restraints excluded: chain c residue 8 LEU Chi-restraints excluded: chain c residue 47 ASP Chi-restraints excluded: chain c residue 54 THR Chi-restraints excluded: chain c residue 66 LEU Chi-restraints excluded: chain c residue 85 GLN Chi-restraints excluded: chain c residue 91 TYR Chi-restraints excluded: chain c residue 100 ILE Chi-restraints excluded: chain c residue 101 LEU Chi-restraints excluded: chain c residue 110 GLN Chi-restraints excluded: chain c residue 117 TYR Chi-restraints excluded: chain c residue 153 VAL Chi-restraints excluded: chain d residue 14 ASN Chi-restraints excluded: chain d residue 29 VAL Chi-restraints excluded: chain d residue 63 LEU Chi-restraints excluded: chain g residue 47 ASP Chi-restraints excluded: chain g residue 66 LEU Chi-restraints excluded: chain g residue 85 GLN Chi-restraints excluded: chain g residue 91 TYR Chi-restraints excluded: chain g residue 100 ILE Chi-restraints excluded: chain g residue 101 LEU Chi-restraints excluded: chain g residue 146 HIS Chi-restraints excluded: chain h residue 70 SER Chi-restraints excluded: chain h residue 175 ILE Chi-restraints excluded: chain h residue 177 THR Chi-restraints excluded: chain k residue 8 LEU Chi-restraints excluded: chain k residue 70 VAL Chi-restraints excluded: chain k residue 91 TYR Chi-restraints excluded: chain k residue 100 ILE Chi-restraints excluded: chain k residue 101 LEU Chi-restraints excluded: chain k residue 110 GLN Chi-restraints excluded: chain k residue 117 TYR Chi-restraints excluded: chain k residue 120 MET Chi-restraints excluded: chain l residue 24 LEU Chi-restraints excluded: chain l residue 29 VAL Chi-restraints excluded: chain l residue 82 ILE Chi-restraints excluded: chain l residue 83 ILE Chi-restraints excluded: chain l residue 87 ILE Chi-restraints excluded: chain l residue 126 LEU Chi-restraints excluded: chain l residue 146 ASN Chi-restraints excluded: chain l residue 195 SER Chi-restraints excluded: chain o residue 8 LEU Chi-restraints excluded: chain o residue 36 VAL Chi-restraints excluded: chain o residue 54 THR Chi-restraints excluded: chain o residue 64 SER Chi-restraints excluded: chain o residue 76 GLU Chi-restraints excluded: chain o residue 85 GLN Chi-restraints excluded: chain o residue 87 LEU Chi-restraints excluded: chain o residue 88 LEU Chi-restraints excluded: chain o residue 158 GLU Chi-restraints excluded: chain p residue 14 ASN Chi-restraints excluded: chain p residue 29 VAL Chi-restraints excluded: chain p residue 81 GLN Chi-restraints excluded: chain p residue 105 TYR Chi-restraints excluded: chain p residue 113 ASN Chi-restraints excluded: chain p residue 136 GLU Chi-restraints excluded: chain p residue 147 VAL Chi-restraints excluded: chain p residue 175 ILE Chi-restraints excluded: chain p residue 178 THR Chi-restraints excluded: chain p residue 198 GLU Chi-restraints excluded: chain s residue 9 SER Chi-restraints excluded: chain s residue 42 VAL Chi-restraints excluded: chain s residue 48 LYS Chi-restraints excluded: chain s residue 64 SER Chi-restraints excluded: chain s residue 73 GLN Chi-restraints excluded: chain s residue 100 ILE Chi-restraints excluded: chain s residue 101 LEU Chi-restraints excluded: chain s residue 116 LEU Chi-restraints excluded: chain s residue 119 LEU Chi-restraints excluded: chain s residue 137 VAL Chi-restraints excluded: chain s residue 148 VAL Chi-restraints excluded: chain s residue 158 GLU Chi-restraints excluded: chain s residue 162 LEU Chi-restraints excluded: chain t residue 14 ASN Chi-restraints excluded: chain t residue 24 LEU Chi-restraints excluded: chain t residue 67 LEU Chi-restraints excluded: chain t residue 70 SER Chi-restraints excluded: chain t residue 105 TYR Chi-restraints excluded: chain t residue 113 ASN Chi-restraints excluded: chain t residue 118 ILE Chi-restraints excluded: chain t residue 124 ASN Chi-restraints excluded: chain t residue 140 THR Chi-restraints excluded: chain t residue 153 ASP Chi-restraints excluded: chain t residue 163 ASN Chi-restraints excluded: chain t residue 175 ILE Chi-restraints excluded: chain t residue 177 THR Chi-restraints excluded: chain t residue 187 PHE Chi-restraints excluded: chain t residue 194 TYR Chi-restraints excluded: chain w residue 32 LEU Chi-restraints excluded: chain w residue 42 VAL Chi-restraints excluded: chain w residue 62 GLN Chi-restraints excluded: chain w residue 88 LEU Chi-restraints excluded: chain w residue 100 ILE Chi-restraints excluded: chain w residue 116 LEU Chi-restraints excluded: chain w residue 145 THR Chi-restraints excluded: chain x residue 27 ILE Chi-restraints excluded: chain x residue 35 ASP Chi-restraints excluded: chain x residue 79 LEU Chi-restraints excluded: chain x residue 133 VAL Chi-restraints excluded: chain x residue 155 VAL Chi-restraints excluded: chain AA residue 28 THR Chi-restraints excluded: chain AA residue 46 ILE Chi-restraints excluded: chain AA residue 54 THR Chi-restraints excluded: chain AA residue 60 ASP Chi-restraints excluded: chain AA residue 66 LEU Chi-restraints excluded: chain AA residue 83 THR Chi-restraints excluded: chain AA residue 85 GLN Chi-restraints excluded: chain AA residue 91 TYR Chi-restraints excluded: chain AA residue 110 GLN Chi-restraints excluded: chain AA residue 116 LEU Chi-restraints excluded: chain AA residue 117 TYR Chi-restraints excluded: chain AA residue 162 LEU Chi-restraints excluded: chain AB residue 83 ILE Chi-restraints excluded: chain AB residue 136 GLU Chi-restraints excluded: chain AB residue 142 LEU Chi-restraints excluded: chain AB residue 175 ILE Chi-restraints excluded: chain AB residue 177 THR Chi-restraints excluded: chain AB residue 187 PHE Chi-restraints excluded: chain A residue 42 VAL Chi-restraints excluded: chain A residue 54 THR Chi-restraints excluded: chain A residue 66 LEU Chi-restraints excluded: chain A residue 91 TYR Chi-restraints excluded: chain A residue 102 ASP Chi-restraints excluded: chain A residue 120 MET Chi-restraints excluded: chain A residue 137 VAL Chi-restraints excluded: chain A residue 153 VAL Chi-restraints excluded: chain a residue 14 ASN Chi-restraints excluded: chain a residue 35 ASP Chi-restraints excluded: chain a residue 83 ILE Chi-restraints excluded: chain a residue 87 ILE Chi-restraints excluded: chain a residue 177 THR Chi-restraints excluded: chain a residue 178 THR Chi-restraints excluded: chain AE residue 36 VAL Chi-restraints excluded: chain AE residue 64 SER Chi-restraints excluded: chain AE residue 66 LEU Chi-restraints excluded: chain AE residue 87 LEU Chi-restraints excluded: chain AE residue 95 VAL Chi-restraints excluded: chain AE residue 96 VAL Chi-restraints excluded: chain AE residue 101 LEU Chi-restraints excluded: chain AE residue 110 GLN Chi-restraints excluded: chain AE residue 120 MET Chi-restraints excluded: chain AE residue 137 VAL Chi-restraints excluded: chain AE residue 145 THR Chi-restraints excluded: chain AE residue 147 THR Chi-restraints excluded: chain AE residue 158 GLU Chi-restraints excluded: chain AF residue 67 LEU Chi-restraints excluded: chain AF residue 83 ILE Chi-restraints excluded: chain AF residue 97 THR Chi-restraints excluded: chain AF residue 122 THR Chi-restraints excluded: chain AF residue 184 THR Chi-restraints excluded: chain AI residue 46 ILE Chi-restraints excluded: chain AI residue 54 THR Chi-restraints excluded: chain AI residue 58 ILE Chi-restraints excluded: chain AI residue 83 THR Chi-restraints excluded: chain AI residue 109 THR Chi-restraints excluded: chain AI residue 158 GLU Chi-restraints excluded: chain AJ residue 29 VAL Chi-restraints excluded: chain AJ residue 46 SER Chi-restraints excluded: chain AJ residue 97 THR Chi-restraints excluded: chain AJ residue 140 THR Chi-restraints excluded: chain AJ residue 178 THR Chi-restraints excluded: chain AJ residue 184 THR Chi-restraints excluded: chain AM residue 8 LEU Chi-restraints excluded: chain AM residue 28 THR Chi-restraints excluded: chain AM residue 54 THR Chi-restraints excluded: chain AM residue 70 VAL Chi-restraints excluded: chain AM residue 91 TYR Chi-restraints excluded: chain AM residue 95 VAL Chi-restraints excluded: chain AM residue 145 THR Chi-restraints excluded: chain AN residue 35 ASP Chi-restraints excluded: chain AN residue 79 LEU Chi-restraints excluded: chain AN residue 82 ILE Chi-restraints excluded: chain AN residue 122 THR Chi-restraints excluded: chain AN residue 195 SER Chi-restraints excluded: chain AQ residue 8 LEU Chi-restraints excluded: chain AQ residue 28 THR Chi-restraints excluded: chain AQ residue 70 VAL Chi-restraints excluded: chain AQ residue 83 THR Chi-restraints excluded: chain AQ residue 91 TYR Chi-restraints excluded: chain AQ residue 158 GLU Chi-restraints excluded: chain AR residue 14 ASN Chi-restraints excluded: chain AR residue 126 LEU Chi-restraints excluded: chain AR residue 146 ASN Chi-restraints excluded: chain AR residue 153 ASP Chi-restraints excluded: chain AR residue 175 ILE Chi-restraints excluded: chain AR residue 177 THR Chi-restraints excluded: chain AR residue 178 THR Chi-restraints excluded: chain AR residue 187 PHE Chi-restraints excluded: chain AU residue 9 SER Chi-restraints excluded: chain AU residue 46 ILE Chi-restraints excluded: chain AU residue 54 THR Chi-restraints excluded: chain AU residue 96 VAL Chi-restraints excluded: chain AU residue 100 ILE Chi-restraints excluded: chain AU residue 120 MET Chi-restraints excluded: chain AV residue 14 ASN Chi-restraints excluded: chain AV residue 29 VAL Chi-restraints excluded: chain AV residue 42 GLU Chi-restraints excluded: chain AV residue 66 THR Chi-restraints excluded: chain AV residue 83 ILE Chi-restraints excluded: chain AV residue 140 THR Chi-restraints excluded: chain AV residue 147 VAL Chi-restraints excluded: chain AV residue 175 ILE Chi-restraints excluded: chain AV residue 178 THR Chi-restraints excluded: chain AV residue 184 THR Chi-restraints excluded: chain AV residue 187 PHE Chi-restraints excluded: chain AY residue 24 ASN Chi-restraints excluded: chain AY residue 28 THR Chi-restraints excluded: chain AY residue 46 ILE Chi-restraints excluded: chain AY residue 54 THR Chi-restraints excluded: chain AY residue 91 TYR Chi-restraints excluded: chain AY residue 120 MET Chi-restraints excluded: chain AY residue 137 VAL Chi-restraints excluded: chain AY residue 145 THR Chi-restraints excluded: chain AZ residue 14 ASN Chi-restraints excluded: chain AZ residue 24 LEU Chi-restraints excluded: chain AZ residue 30 ASN Chi-restraints excluded: chain AZ residue 65 THR Chi-restraints excluded: chain AZ residue 67 LEU Chi-restraints excluded: chain AZ residue 83 ILE Chi-restraints excluded: chain AZ residue 113 ASN Chi-restraints excluded: chain AZ residue 139 GLU Chi-restraints excluded: chain AZ residue 175 ILE Chi-restraints excluded: chain AZ residue 184 THR Chi-restraints excluded: chain AZ residue 197 LEU Chi-restraints excluded: chain AZ residue 198 GLU Chi-restraints excluded: chain A2 residue 9 SER Chi-restraints excluded: chain A2 residue 28 THR Chi-restraints excluded: chain A2 residue 54 THR Chi-restraints excluded: chain A2 residue 85 GLN Chi-restraints excluded: chain A2 residue 91 TYR Chi-restraints excluded: chain A2 residue 95 VAL Chi-restraints excluded: chain A2 residue 137 VAL Chi-restraints excluded: chain A2 residue 139 ILE Chi-restraints excluded: chain A2 residue 158 GLU Chi-restraints excluded: chain A2 residue 162 LEU Chi-restraints excluded: chain A3 residue 57 THR Chi-restraints excluded: chain A3 residue 68 THR Chi-restraints excluded: chain A3 residue 83 ILE Chi-restraints excluded: chain A3 residue 116 LYS Chi-restraints excluded: chain A3 residue 117 LYS Chi-restraints excluded: chain A3 residue 137 LEU Chi-restraints excluded: chain A3 residue 155 VAL Chi-restraints excluded: chain A3 residue 177 THR Chi-restraints excluded: chain A3 residue 187 PHE Chi-restraints excluded: chain A6 residue 54 THR Chi-restraints excluded: chain A6 residue 70 VAL Chi-restraints excluded: chain A6 residue 74 VAL Chi-restraints excluded: chain A6 residue 91 TYR Chi-restraints excluded: chain A6 residue 109 THR Chi-restraints excluded: chain A6 residue 139 ILE Chi-restraints excluded: chain A6 residue 148 VAL Chi-restraints excluded: chain A7 residue 57 THR Chi-restraints excluded: chain A7 residue 66 THR Chi-restraints excluded: chain A7 residue 67 LEU Chi-restraints excluded: chain A7 residue 81 GLN Chi-restraints excluded: chain A7 residue 82 ILE Chi-restraints excluded: chain A7 residue 105 TYR Chi-restraints excluded: chain A7 residue 119 LEU Chi-restraints excluded: chain A7 residue 155 VAL Chi-restraints excluded: chain A7 residue 177 THR Chi-restraints excluded: chain BA residue 70 VAL Chi-restraints excluded: chain BA residue 83 THR Chi-restraints excluded: chain BA residue 96 VAL Chi-restraints excluded: chain BA residue 117 TYR Chi-restraints excluded: chain BA residue 158 GLU Chi-restraints excluded: chain BB residue 65 THR Chi-restraints excluded: chain BB residue 83 ILE Chi-restraints excluded: chain BB residue 97 THR Chi-restraints excluded: chain BB residue 140 THR Chi-restraints excluded: chain BB residue 187 PHE Chi-restraints excluded: chain BE residue 8 LEU Chi-restraints excluded: chain BE residue 46 ILE Chi-restraints excluded: chain BE residue 54 THR Chi-restraints excluded: chain BE residue 88 LEU Chi-restraints excluded: chain BE residue 91 TYR Chi-restraints excluded: chain BE residue 116 LEU Chi-restraints excluded: chain BE residue 137 VAL Chi-restraints excluded: chain BE residue 145 THR Chi-restraints excluded: chain BE residue 151 SER Chi-restraints excluded: chain BE residue 158 GLU Chi-restraints excluded: chain BF residue 32 MET Chi-restraints excluded: chain BF residue 59 ILE Chi-restraints excluded: chain BF residue 187 PHE Chi-restraints excluded: chain BI residue 8 LEU Chi-restraints excluded: chain BI residue 41 TRP Chi-restraints excluded: chain BI residue 46 ILE Chi-restraints excluded: chain BI residue 83 THR Chi-restraints excluded: chain BI residue 96 VAL Chi-restraints excluded: chain BI residue 100 ILE Chi-restraints excluded: chain BI residue 158 GLU Chi-restraints excluded: chain BI residue 161 LEU Chi-restraints excluded: chain BJ residue 30 ASN Chi-restraints excluded: chain BJ residue 83 ILE Chi-restraints excluded: chain BJ residue 175 ILE Chi-restraints excluded: chain BJ residue 178 THR Chi-restraints excluded: chain BM residue 9 SER Chi-restraints excluded: chain BM residue 66 LEU Chi-restraints excluded: chain BM residue 83 THR Chi-restraints excluded: chain BM residue 91 TYR Chi-restraints excluded: chain BM residue 109 THR Chi-restraints excluded: chain BM residue 146 HIS Chi-restraints excluded: chain BM residue 147 THR Chi-restraints excluded: chain BM residue 162 LEU Chi-restraints excluded: chain BN residue 14 ASN Chi-restraints excluded: chain BN residue 67 LEU Chi-restraints excluded: chain BN residue 146 ASN Chi-restraints excluded: chain BN residue 153 ASP Chi-restraints excluded: chain BN residue 177 THR Chi-restraints excluded: chain BN residue 184 THR Chi-restraints excluded: chain BQ residue 28 THR Chi-restraints excluded: chain BQ residue 42 VAL Chi-restraints excluded: chain BQ residue 83 THR Chi-restraints excluded: chain BQ residue 100 ILE Chi-restraints excluded: chain BQ residue 101 LEU Chi-restraints excluded: chain BQ residue 135 ILE Chi-restraints excluded: chain BQ residue 137 VAL Chi-restraints excluded: chain BQ residue 147 THR Chi-restraints excluded: chain BR residue 14 ASN Chi-restraints excluded: chain BR residue 29 VAL Chi-restraints excluded: chain BR residue 82 ILE Chi-restraints excluded: chain BR residue 83 ILE Chi-restraints excluded: chain BR residue 113 ASN Chi-restraints excluded: chain BR residue 126 LEU Chi-restraints excluded: chain BR residue 175 ILE Chi-restraints excluded: chain BR residue 184 THR Chi-restraints excluded: chain BR residue 187 PHE Chi-restraints excluded: chain BU residue 8 LEU Chi-restraints excluded: chain BU residue 46 ILE Chi-restraints excluded: chain BU residue 47 ASP Chi-restraints excluded: chain BU residue 95 VAL Chi-restraints excluded: chain BU residue 116 LEU Chi-restraints excluded: chain BU residue 120 MET Chi-restraints excluded: chain BU residue 137 VAL Chi-restraints excluded: chain BU residue 139 ILE Chi-restraints excluded: chain BU residue 147 THR Chi-restraints excluded: chain BV residue 14 ASN Chi-restraints excluded: chain BV residue 32 MET Chi-restraints excluded: chain BV residue 66 THR Chi-restraints excluded: chain BV residue 82 ILE Chi-restraints excluded: chain BV residue 96 GLU Chi-restraints excluded: chain BV residue 97 THR Chi-restraints excluded: chain BV residue 113 ASN Chi-restraints excluded: chain BV residue 136 GLU Chi-restraints excluded: chain BV residue 175 ILE Chi-restraints excluded: chain BV residue 187 PHE Chi-restraints excluded: chain BV residue 197 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1080 random chunks: chunk 869 optimal weight: 0.0770 chunk 592 optimal weight: 8.9990 chunk 15 optimal weight: 7.9990 chunk 777 optimal weight: 0.9990 chunk 430 optimal weight: 4.9990 chunk 890 optimal weight: 5.9990 chunk 721 optimal weight: 7.9990 chunk 1 optimal weight: 8.9990 chunk 533 optimal weight: 2.9990 chunk 937 optimal weight: 10.0000 chunk 263 optimal weight: 9.9990 overall best weight: 3.0146 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 10 GLN ** H 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 111 GLN ** P 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 180 HIS T 110 GLN T 121 GLN U 30 ASN ** U 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 180 HIS 7 110 GLN ** 8 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 73 GLN d 135 GLN g 98 ASN g 110 GLN k 10 GLN ** k 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 62 GLN p 81 GLN ** s 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 10 GLN x 14 ASN AA 98 ASN ** A 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AF 163 ASN ** AI 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AJ 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AJ 81 GLN ** AM 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 121 GLN ** AN 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AR 171 GLN ** AU 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AY 24 ASN AY 112 HIS ** AY 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A3 146 ASN ** A6 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A7 81 GLN ** A7 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A7 124 ASN BB 43 GLN ** BE 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BE 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BJ 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BN 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BQ 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BQ 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BQ 110 GLN ** BR 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BR 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BU 24 ASN BU 121 GLN BV 60 HIS Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8489 moved from start: 0.4882 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.048 101280 Z= 0.250 Angle : 0.691 10.674 140310 Z= 0.370 Chirality : 0.039 0.167 15780 Planarity : 0.004 0.060 15240 Dihedral : 17.566 89.559 20040 Min Nonbonded Distance : 2.040 Molprobity Statistics. All-atom Clashscore : 12.46 Ramachandran Plot: Outliers : 0.58 % Allowed : 6.65 % Favored : 92.77 % Rotamer: Outliers : 7.59 % Allowed : 25.39 % Favored : 67.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.67 (0.08), residues: 10380 helix: 0.45 (0.07), residues: 6150 sheet: -0.21 (0.24), residues: 360 loop : -1.92 (0.10), residues: 3870 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.001 TRPBI 41 HIS 0.007 0.001 HIS 4 180 PHE 0.029 0.002 PHE s 21 TYR 0.036 0.001 TYRA2 91 ARG 0.011 0.001 ARGAB 156 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20760 Ramachandran restraints generated. 10380 Oldfield, 0 Emsley, 10380 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20760 Ramachandran restraints generated. 10380 Oldfield, 0 Emsley, 10380 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3521 residues out of total 8850 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 658 poor density : 2863 time to evaluate : 7.777 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 52 GLN cc_start: 0.8862 (mm-40) cc_final: 0.7837 (tt0) REVERT: D 85 GLN cc_start: 0.9131 (OUTLIER) cc_final: 0.8696 (mt0) REVERT: D 110 GLN cc_start: 0.9135 (mm-40) cc_final: 0.8370 (tp40) REVERT: D 114 ASN cc_start: 0.8574 (m-40) cc_final: 0.8347 (m110) REVERT: D 123 MET cc_start: 0.7675 (tmm) cc_final: 0.7310 (ttt) REVERT: D 144 LYS cc_start: 0.8914 (tmmt) cc_final: 0.8692 (tmmt) REVERT: D 149 ASP cc_start: 0.9196 (t0) cc_final: 0.8887 (t0) REVERT: D 158 GLU cc_start: 0.9625 (OUTLIER) cc_final: 0.9390 (pm20) REVERT: E 61 ASN cc_start: 0.8323 (t0) cc_final: 0.8060 (t0) REVERT: E 77 PHE cc_start: 0.8908 (t80) cc_final: 0.6823 (m-10) REVERT: E 102 TYR cc_start: 0.9109 (t80) cc_final: 0.8837 (t80) REVERT: H 93 GLU cc_start: 0.7872 (tm-30) cc_final: 0.6935 (tm-30) REVERT: H 110 GLN cc_start: 0.8948 (mm-40) cc_final: 0.8423 (pt0) REVERT: H 117 TYR cc_start: 0.8748 (OUTLIER) cc_final: 0.8300 (t80) REVERT: H 119 LEU cc_start: 0.9308 (tp) cc_final: 0.8932 (tp) REVERT: H 121 GLN cc_start: 0.9150 (mm-40) cc_final: 0.8699 (mm110) REVERT: H 123 MET cc_start: 0.7722 (tmm) cc_final: 0.7360 (ttt) REVERT: H 155 THR cc_start: 0.9298 (p) cc_final: 0.8892 (p) REVERT: I 54 ASN cc_start: 0.8267 (m110) cc_final: 0.8013 (m110) REVERT: I 104 LYS cc_start: 0.8926 (tmtt) cc_final: 0.8585 (tmmt) REVERT: I 117 LYS cc_start: 0.8903 (mtmm) cc_final: 0.8527 (mtmm) REVERT: I 127 LYS cc_start: 0.8912 (OUTLIER) cc_final: 0.8595 (ttmt) REVERT: L 98 ASN cc_start: 0.8747 (t0) cc_final: 0.8542 (t0) REVERT: L 114 ASN cc_start: 0.8023 (m-40) cc_final: 0.7784 (m110) REVERT: L 121 GLN cc_start: 0.9067 (OUTLIER) cc_final: 0.8840 (mm-40) REVERT: L 123 MET cc_start: 0.8499 (tmm) cc_final: 0.8148 (tmm) REVERT: M 43 GLN cc_start: 0.8504 (mp10) cc_final: 0.8186 (mp10) REVERT: P 47 ASP cc_start: 0.7806 (t0) cc_final: 0.7534 (t0) REVERT: P 60 ASP cc_start: 0.8151 (t0) cc_final: 0.7571 (t70) REVERT: P 91 TYR cc_start: 0.8713 (OUTLIER) cc_final: 0.7894 (t80) REVERT: P 121 GLN cc_start: 0.8439 (tp40) cc_final: 0.8181 (tt0) REVERT: P 142 ASP cc_start: 0.9278 (p0) cc_final: 0.8840 (p0) REVERT: P 146 HIS cc_start: 0.8239 (p-80) cc_final: 0.8021 (p-80) REVERT: P 149 ASP cc_start: 0.8275 (t0) cc_final: 0.8044 (t0) REVERT: P 158 GLU cc_start: 0.8843 (OUTLIER) cc_final: 0.8356 (pp20) REVERT: P 159 ASP cc_start: 0.9405 (p0) cc_final: 0.8731 (p0) REVERT: Q 61 ASN cc_start: 0.8710 (OUTLIER) cc_final: 0.8466 (t0) REVERT: Q 81 GLN cc_start: 0.8153 (pt0) cc_final: 0.7837 (pm20) REVERT: T 20 ARG cc_start: 0.9010 (mmp80) cc_final: 0.8751 (mmp80) REVERT: T 93 GLU cc_start: 0.7546 (tt0) cc_final: 0.6990 (tm-30) REVERT: U 39 GLU cc_start: 0.8094 (tm-30) cc_final: 0.7649 (tm-30) REVERT: U 43 GLN cc_start: 0.8573 (mp10) cc_final: 0.7737 (mp10) REVERT: U 105 TYR cc_start: 0.7248 (t80) cc_final: 0.6624 (t80) REVERT: U 187 PHE cc_start: 0.6937 (OUTLIER) cc_final: 0.6585 (t80) REVERT: X 47 ASP cc_start: 0.7779 (OUTLIER) cc_final: 0.6626 (t70) REVERT: X 73 GLN cc_start: 0.8810 (mm110) cc_final: 0.8390 (mm110) REVERT: X 85 GLN cc_start: 0.8264 (OUTLIER) cc_final: 0.8053 (mt0) REVERT: X 93 GLU cc_start: 0.7183 (tt0) cc_final: 0.5882 (tm-30) REVERT: X 123 MET cc_start: 0.8279 (tmm) cc_final: 0.7889 (tmm) REVERT: X 134 TYR cc_start: 0.7985 (m-10) cc_final: 0.7779 (m-10) REVERT: X 142 ASP cc_start: 0.9216 (p0) cc_final: 0.8836 (p0) REVERT: X 152 LYS cc_start: 0.8649 (ptpp) cc_final: 0.8344 (ptmm) REVERT: X 156 ASP cc_start: 0.9025 (m-30) cc_final: 0.8349 (m-30) REVERT: X 159 ASP cc_start: 0.9133 (p0) cc_final: 0.8761 (p0) REVERT: Y 54 ASN cc_start: 0.8285 (m110) cc_final: 0.7885 (m110) REVERT: Y 187 PHE cc_start: 0.8057 (OUTLIER) cc_final: 0.7631 (t80) REVERT: 3 41 TRP cc_start: 0.5087 (OUTLIER) cc_final: 0.4547 (t60) REVERT: 3 98 ASN cc_start: 0.9300 (m-40) cc_final: 0.8799 (m110) REVERT: 3 110 GLN cc_start: 0.8411 (tp40) cc_final: 0.8102 (tp40) REVERT: 3 142 ASP cc_start: 0.9305 (p0) cc_final: 0.8750 (p0) REVERT: 3 152 LYS cc_start: 0.9409 (mmtp) cc_final: 0.9121 (mmmm) REVERT: 3 164 ARG cc_start: 0.8383 (tpt90) cc_final: 0.7920 (tpt90) REVERT: 4 10 PHE cc_start: 0.9110 (m-80) cc_final: 0.8865 (m-80) REVERT: 4 49 GLU cc_start: 0.8167 (pt0) cc_final: 0.7886 (pt0) REVERT: 4 96 GLU cc_start: 0.9057 (mp0) cc_final: 0.8057 (mp0) REVERT: 7 23 MET cc_start: 0.8802 (mmm) cc_final: 0.8429 (tpp) REVERT: 7 48 LYS cc_start: 0.9050 (tppt) cc_final: 0.8684 (tppt) REVERT: 7 110 GLN cc_start: 0.9062 (OUTLIER) cc_final: 0.8817 (tt0) REVERT: 7 135 ILE cc_start: 0.8813 (mp) cc_final: 0.8483 (tp) REVERT: 8 15 ASP cc_start: 0.9145 (p0) cc_final: 0.8874 (p0) REVERT: 8 105 TYR cc_start: 0.8004 (OUTLIER) cc_final: 0.7665 (t80) REVERT: 8 121 GLU cc_start: 0.8911 (tp30) cc_final: 0.8698 (tp30) REVERT: 8 127 LYS cc_start: 0.9459 (tmmt) cc_final: 0.9014 (pttt) REVERT: c 48 LYS cc_start: 0.8725 (tppt) cc_final: 0.8413 (tppt) REVERT: c 106 GLU cc_start: 0.7983 (pp20) cc_final: 0.7766 (pp20) REVERT: d 32 MET cc_start: 0.8708 (mtm) cc_final: 0.8370 (mtm) REVERT: d 54 ASN cc_start: 0.7651 (m110) cc_final: 0.7232 (m110) REVERT: d 96 GLU cc_start: 0.8793 (mt-10) cc_final: 0.8149 (mt-10) REVERT: d 100 PHE cc_start: 0.8874 (t80) cc_final: 0.8206 (t80) REVERT: d 121 GLU cc_start: 0.8669 (tp30) cc_final: 0.7986 (tm-30) REVERT: d 143 ASP cc_start: 0.8317 (t70) cc_final: 0.7928 (t70) REVERT: d 152 ASP cc_start: 0.8565 (p0) cc_final: 0.8254 (p0) REVERT: g 10 GLN cc_start: 0.8703 (tp40) cc_final: 0.8254 (tp40) REVERT: g 85 GLN cc_start: 0.8671 (OUTLIER) cc_final: 0.7825 (mt0) REVERT: g 89 MET cc_start: 0.8536 (mtm) cc_final: 0.7681 (mtm) REVERT: g 110 GLN cc_start: 0.9116 (mm-40) cc_final: 0.8075 (mm110) REVERT: g 113 ASP cc_start: 0.9272 (t0) cc_final: 0.9038 (p0) REVERT: g 123 MET cc_start: 0.8497 (tmm) cc_final: 0.8231 (tmm) REVERT: h 54 ASN cc_start: 0.8352 (m110) cc_final: 0.8034 (m110) REVERT: h 102 TYR cc_start: 0.9105 (t80) cc_final: 0.8870 (t80) REVERT: k 24 ASN cc_start: 0.9135 (m-40) cc_final: 0.8812 (m-40) REVERT: k 91 TYR cc_start: 0.8520 (OUTLIER) cc_final: 0.8060 (t80) REVERT: k 106 GLU cc_start: 0.6290 (mp0) cc_final: 0.5865 (mp0) REVERT: k 113 ASP cc_start: 0.9317 (t70) cc_final: 0.9002 (t70) REVERT: k 121 GLN cc_start: 0.9122 (mm110) cc_final: 0.8828 (mm110) REVERT: l 24 LEU cc_start: 0.9007 (OUTLIER) cc_final: 0.8727 (mt) REVERT: l 124 ASN cc_start: 0.8821 (m110) cc_final: 0.8386 (m-40) REVERT: l 143 ASP cc_start: 0.9220 (t70) cc_final: 0.8717 (t70) REVERT: l 157 LYS cc_start: 0.8981 (tmmt) cc_final: 0.8777 (ptmm) REVERT: o 48 LYS cc_start: 0.8866 (tppt) cc_final: 0.8561 (mtmm) REVERT: o 110 GLN cc_start: 0.9180 (mm110) cc_final: 0.8970 (mm-40) REVERT: o 113 ASP cc_start: 0.9402 (t70) cc_final: 0.9091 (t0) REVERT: p 32 MET cc_start: 0.8243 (mtm) cc_final: 0.7829 (mtt) REVERT: p 39 GLU cc_start: 0.8563 (tp30) cc_final: 0.8018 (tp30) REVERT: p 43 GLN cc_start: 0.9117 (mp10) cc_final: 0.8766 (mp10) REVERT: p 57 THR cc_start: 0.8848 (m) cc_final: 0.8563 (p) REVERT: p 62 GLN cc_start: 0.8918 (tp40) cc_final: 0.8343 (tp-100) REVERT: p 81 GLN cc_start: 0.8921 (OUTLIER) cc_final: 0.8240 (pm20) REVERT: p 127 LYS cc_start: 0.9226 (tmmt) cc_final: 0.8901 (ttmt) REVERT: p 198 GLU cc_start: 0.8983 (OUTLIER) cc_final: 0.8707 (tp30) REVERT: s 113 ASP cc_start: 0.8701 (m-30) cc_final: 0.8481 (m-30) REVERT: s 114 ASN cc_start: 0.9005 (m-40) cc_final: 0.8721 (m-40) REVERT: s 123 MET cc_start: 0.8310 (OUTLIER) cc_final: 0.8051 (tmm) REVERT: s 149 ASP cc_start: 0.8672 (t0) cc_final: 0.8356 (t0) REVERT: s 158 GLU cc_start: 0.8652 (OUTLIER) cc_final: 0.8315 (pp20) REVERT: s 159 ASP cc_start: 0.9074 (p0) cc_final: 0.8823 (p0) REVERT: t 13 ARG cc_start: 0.7992 (mtm-85) cc_final: 0.7784 (mtm180) REVERT: t 62 GLN cc_start: 0.8802 (mm-40) cc_final: 0.8360 (mm-40) REVERT: t 67 LEU cc_start: 0.9088 (OUTLIER) cc_final: 0.8843 (tt) REVERT: t 81 GLN cc_start: 0.8240 (OUTLIER) cc_final: 0.7687 (pm20) REVERT: t 127 LYS cc_start: 0.9357 (tmmt) cc_final: 0.9118 (ttpt) REVERT: t 192 SER cc_start: 0.8633 (m) cc_final: 0.7759 (t) REVERT: w 28 THR cc_start: 0.8467 (m) cc_final: 0.8120 (m) REVERT: w 53 GLU cc_start: 0.7662 (mm-30) cc_final: 0.7320 (mm-30) REVERT: w 58 ILE cc_start: 0.9500 (tp) cc_final: 0.9257 (tp) REVERT: w 89 MET cc_start: 0.8779 (mtt) cc_final: 0.8470 (mtt) REVERT: w 93 GLU cc_start: 0.8062 (tt0) cc_final: 0.7118 (tm-30) REVERT: w 110 GLN cc_start: 0.8221 (mm-40) cc_final: 0.7701 (mm-40) REVERT: w 114 ASN cc_start: 0.8469 (m-40) cc_final: 0.7882 (m-40) REVERT: w 117 TYR cc_start: 0.8357 (OUTLIER) cc_final: 0.7823 (t80) REVERT: w 121 GLN cc_start: 0.8863 (tp40) cc_final: 0.8638 (mm110) REVERT: w 142 ASP cc_start: 0.9059 (p0) cc_final: 0.8718 (p0) REVERT: w 149 ASP cc_start: 0.8885 (t0) cc_final: 0.8603 (t0) REVERT: w 152 LYS cc_start: 0.9038 (ptpp) cc_final: 0.8716 (mmmm) REVERT: w 156 ASP cc_start: 0.9132 (m-30) cc_final: 0.8763 (m-30) REVERT: w 158 GLU cc_start: 0.8997 (OUTLIER) cc_final: 0.8788 (pm20) REVERT: x 11 ASP cc_start: 0.8535 (m-30) cc_final: 0.8218 (m-30) REVERT: x 35 ASP cc_start: 0.8949 (OUTLIER) cc_final: 0.8541 (p0) REVERT: x 54 ASN cc_start: 0.8567 (m110) cc_final: 0.8240 (m110) REVERT: x 61 ASN cc_start: 0.8565 (t0) cc_final: 0.8184 (t0) REVERT: x 144 GLU cc_start: 0.8698 (mp0) cc_final: 0.8245 (mm-30) REVERT: x 153 ASP cc_start: 0.8969 (m-30) cc_final: 0.8285 (m-30) REVERT: x 156 ARG cc_start: 0.8349 (tmm160) cc_final: 0.7869 (tmm160) REVERT: x 157 LYS cc_start: 0.8649 (ptpp) cc_final: 0.7892 (mtmm) REVERT: AA 10 GLN cc_start: 0.8844 (tp-100) cc_final: 0.8414 (tp40) REVERT: AA 60 ASP cc_start: 0.9030 (OUTLIER) cc_final: 0.8749 (m-30) REVERT: AA 85 GLN cc_start: 0.8530 (OUTLIER) cc_final: 0.8245 (mt0) REVERT: AA 93 GLU cc_start: 0.7641 (tt0) cc_final: 0.7288 (tm-30) REVERT: AA 123 MET cc_start: 0.8910 (tmm) cc_final: 0.8587 (tmm) REVERT: AA 139 ILE cc_start: 0.9257 (mp) cc_final: 0.8747 (tp) REVERT: AA 158 GLU cc_start: 0.9339 (pm20) cc_final: 0.9108 (pm20) REVERT: AB 34 GLU cc_start: 0.8226 (pm20) cc_final: 0.7896 (pp20) REVERT: AB 54 ASN cc_start: 0.8103 (m110) cc_final: 0.7636 (m-40) REVERT: AB 58 LYS cc_start: 0.9049 (mttp) cc_final: 0.8522 (mttp) REVERT: AB 62 GLN cc_start: 0.8695 (mm110) cc_final: 0.8275 (mm-40) REVERT: AB 111 GLN cc_start: 0.8723 (pp30) cc_final: 0.8087 (pp30) REVERT: AB 191 GLU cc_start: 0.8947 (mp0) cc_final: 0.8675 (mp0) REVERT: A 36 VAL cc_start: 0.9478 (t) cc_final: 0.9190 (p) REVERT: A 69 GLN cc_start: 0.9208 (tp-100) cc_final: 0.8688 (tm-30) REVERT: A 73 GLN cc_start: 0.8342 (pm20) cc_final: 0.8134 (pm20) REVERT: A 76 GLU cc_start: 0.8987 (tp30) cc_final: 0.8647 (tp30) REVERT: A 93 GLU cc_start: 0.7828 (tt0) cc_final: 0.7228 (tm-30) REVERT: A 113 ASP cc_start: 0.9100 (m-30) cc_final: 0.8854 (p0) REVERT: A 120 MET cc_start: 0.8033 (OUTLIER) cc_final: 0.7799 (mpp) REVERT: A 134 TYR cc_start: 0.7889 (m-10) cc_final: 0.7575 (m-10) REVERT: A 152 LYS cc_start: 0.8970 (ptpp) cc_final: 0.8655 (mtmm) REVERT: A 156 ASP cc_start: 0.9119 (m-30) cc_final: 0.8702 (m-30) REVERT: a 15 ASP cc_start: 0.8869 (p0) cc_final: 0.8615 (p0) REVERT: AE 36 VAL cc_start: 0.9317 (OUTLIER) cc_final: 0.9061 (p) REVERT: AE 48 LYS cc_start: 0.9045 (tppt) cc_final: 0.8767 (mmmt) REVERT: AE 53 GLU cc_start: 0.8855 (mm-30) cc_final: 0.8525 (mm-30) REVERT: AE 85 GLN cc_start: 0.8639 (OUTLIER) cc_final: 0.8107 (mt0) REVERT: AE 93 GLU cc_start: 0.7891 (tt0) cc_final: 0.7383 (tm-30) REVERT: AE 113 ASP cc_start: 0.9063 (m-30) cc_final: 0.8796 (m-30) REVERT: AE 158 GLU cc_start: 0.8823 (OUTLIER) cc_final: 0.8368 (pp20) REVERT: AE 159 ASP cc_start: 0.9578 (p0) cc_final: 0.9283 (p0) REVERT: AF 13 ARG cc_start: 0.7812 (mtm-85) cc_final: 0.7599 (mtm-85) REVERT: AF 62 GLN cc_start: 0.8854 (mm-40) cc_final: 0.8412 (mm-40) REVERT: AF 96 GLU cc_start: 0.8806 (mt-10) cc_final: 0.8376 (mp0) REVERT: AF 116 LYS cc_start: 0.9298 (mttm) cc_final: 0.9037 (mttp) REVERT: AF 152 ASP cc_start: 0.7786 (p0) cc_final: 0.7538 (p0) REVERT: AI 24 ASN cc_start: 0.8978 (t0) cc_final: 0.8264 (t0) REVERT: AI 121 GLN cc_start: 0.8965 (mm110) cc_final: 0.8611 (mm-40) REVERT: AI 138 PHE cc_start: 0.8819 (m-10) cc_final: 0.8555 (m-80) REVERT: AI 152 LYS cc_start: 0.9478 (mmtp) cc_final: 0.9245 (mmtp) REVERT: AI 158 GLU cc_start: 0.8920 (OUTLIER) cc_final: 0.8547 (pt0) REVERT: AJ 31 TYR cc_start: 0.7575 (t80) cc_final: 0.7268 (t80) REVERT: AJ 34 GLU cc_start: 0.7119 (mm-30) cc_final: 0.6767 (tp30) REVERT: AJ 62 GLN cc_start: 0.9059 (mm-40) cc_final: 0.8587 (mm-40) REVERT: AJ 144 GLU cc_start: 0.8783 (mt-10) cc_final: 0.8335 (mm-30) REVERT: AJ 152 ASP cc_start: 0.8390 (p0) cc_final: 0.8151 (p0) REVERT: AM 69 GLN cc_start: 0.9132 (tp40) cc_final: 0.8708 (tp40) REVERT: AM 83 THR cc_start: 0.8877 (m) cc_final: 0.8628 (t) REVERT: AM 91 TYR cc_start: 0.8307 (OUTLIER) cc_final: 0.7678 (t80) REVERT: AM 106 GLU cc_start: 0.6984 (mp0) cc_final: 0.6633 (mp0) REVERT: AM 117 TYR cc_start: 0.8693 (OUTLIER) cc_final: 0.8290 (t80) REVERT: AM 123 MET cc_start: 0.9102 (tmm) cc_final: 0.8860 (tmm) REVERT: AM 149 ASP cc_start: 0.8460 (t0) cc_final: 0.7813 (t0) REVERT: AM 152 LYS cc_start: 0.9179 (ptpp) cc_final: 0.8831 (mmtp) REVERT: AM 158 GLU cc_start: 0.8277 (mt-10) cc_final: 0.7009 (mt-10) REVERT: AM 159 ASP cc_start: 0.8986 (p0) cc_final: 0.8731 (p0) REVERT: AN 127 LYS cc_start: 0.9351 (tmmt) cc_final: 0.8978 (pttt) REVERT: AQ 69 GLN cc_start: 0.9173 (tp40) cc_final: 0.8918 (tp40) REVERT: AQ 91 TYR cc_start: 0.8764 (OUTLIER) cc_final: 0.7505 (t80) REVERT: AQ 112 HIS cc_start: 0.8429 (t70) cc_final: 0.8077 (t-90) REVERT: AQ 123 MET cc_start: 0.8917 (tmm) cc_final: 0.8341 (tmm) REVERT: AQ 147 THR cc_start: 0.8992 (p) cc_final: 0.8702 (t) REVERT: AQ 158 GLU cc_start: 0.6871 (OUTLIER) cc_final: 0.5725 (mt-10) REVERT: AR 102 TYR cc_start: 0.9348 (t80) cc_final: 0.8602 (t80) REVERT: AR 143 ASP cc_start: 0.8796 (t70) cc_final: 0.8482 (t0) REVERT: AR 152 ASP cc_start: 0.7550 (p0) cc_final: 0.6963 (p0) REVERT: AU 23 MET cc_start: 0.8102 (mtp) cc_final: 0.7623 (tpp) REVERT: AU 24 ASN cc_start: 0.8547 (m-40) cc_final: 0.8317 (m-40) REVERT: AU 28 THR cc_start: 0.8788 (m) cc_final: 0.8471 (m) REVERT: AU 89 MET cc_start: 0.8412 (mtm) cc_final: 0.8206 (mtm) REVERT: AU 106 GLU cc_start: 0.7325 (mp0) cc_final: 0.7031 (mp0) REVERT: AU 110 GLN cc_start: 0.8172 (pt0) cc_final: 0.7834 (tt0) REVERT: AU 139 ILE cc_start: 0.9317 (mm) cc_final: 0.8818 (tp) REVERT: AV 127 LYS cc_start: 0.9394 (tmmt) cc_final: 0.8940 (ttpt) REVERT: AV 143 ASP cc_start: 0.8600 (t70) cc_final: 0.8227 (t70) REVERT: AY 24 ASN cc_start: 0.8474 (OUTLIER) cc_final: 0.8045 (t0) REVERT: AY 91 TYR cc_start: 0.8844 (OUTLIER) cc_final: 0.7789 (t80) REVERT: AY 98 ASN cc_start: 0.9097 (t0) cc_final: 0.8743 (t0) REVERT: AY 112 HIS cc_start: 0.8709 (t-90) cc_final: 0.7997 (t70) REVERT: AY 164 ARG cc_start: 0.9416 (tpp80) cc_final: 0.7587 (tmt170) REVERT: AZ 58 LYS cc_start: 0.8809 (mmmm) cc_final: 0.8538 (mmmm) REVERT: AZ 62 GLN cc_start: 0.8639 (mm110) cc_final: 0.8223 (mm-40) REVERT: AZ 105 TYR cc_start: 0.7729 (OUTLIER) cc_final: 0.6843 (t80) REVERT: AZ 121 GLU cc_start: 0.8923 (tp30) cc_final: 0.8211 (tp30) REVERT: A2 23 MET cc_start: 0.8013 (ptp) cc_final: 0.7700 (ptp) REVERT: A2 76 GLU cc_start: 0.9008 (tp30) cc_final: 0.8790 (tp30) REVERT: A2 120 MET cc_start: 0.8269 (mpp) cc_final: 0.8060 (mpp) REVERT: A2 123 MET cc_start: 0.8339 (tmm) cc_final: 0.8030 (tmm) REVERT: A2 135 ILE cc_start: 0.9083 (mp) cc_final: 0.8791 (tp) REVERT: A2 158 GLU cc_start: 0.8823 (OUTLIER) cc_final: 0.8552 (pp20) REVERT: A2 159 ASP cc_start: 0.9061 (p0) cc_final: 0.8422 (p0) REVERT: A3 116 LYS cc_start: 0.8830 (OUTLIER) cc_final: 0.8191 (mtmm) REVERT: A6 32 LEU cc_start: 0.9103 (OUTLIER) cc_final: 0.8394 (mt) REVERT: A6 110 GLN cc_start: 0.8786 (mm-40) cc_final: 0.8466 (mm-40) REVERT: A6 113 ASP cc_start: 0.8942 (m-30) cc_final: 0.8048 (p0) REVERT: A6 117 TYR cc_start: 0.8557 (m-80) cc_final: 0.8140 (m-80) REVERT: A6 142 ASP cc_start: 0.9314 (p0) cc_final: 0.8789 (p0) REVERT: A7 42 GLU cc_start: 0.8609 (mm-30) cc_final: 0.8270 (mm-30) REVERT: A7 54 ASN cc_start: 0.8219 (m110) cc_final: 0.7819 (m110) REVERT: A7 84 ASN cc_start: 0.9163 (m-40) cc_final: 0.8504 (t0) REVERT: A7 100 PHE cc_start: 0.8454 (t80) cc_final: 0.8020 (t80) REVERT: A7 121 GLU cc_start: 0.8530 (tp30) cc_final: 0.8025 (tp30) REVERT: A7 152 ASP cc_start: 0.8854 (p0) cc_final: 0.8432 (p0) REVERT: BA 93 GLU cc_start: 0.7389 (tt0) cc_final: 0.6854 (tm-30) REVERT: BA 150 MET cc_start: 0.9288 (mmp) cc_final: 0.9088 (mmp) REVERT: BB 50 LYS cc_start: 0.9138 (ttmm) cc_final: 0.8639 (tttm) REVERT: BB 54 ASN cc_start: 0.8108 (m110) cc_final: 0.7813 (m-40) REVERT: BB 61 ASN cc_start: 0.8903 (t0) cc_final: 0.8625 (t0) REVERT: BB 143 ASP cc_start: 0.8359 (t70) cc_final: 0.7983 (t70) REVERT: BB 158 ASN cc_start: 0.9266 (t0) cc_final: 0.8755 (t0) REVERT: BB 187 PHE cc_start: 0.7864 (OUTLIER) cc_final: 0.7384 (t80) REVERT: BB 194 TYR cc_start: 0.8544 (m-80) cc_final: 0.8110 (m-80) REVERT: BE 62 GLN cc_start: 0.7594 (tp40) cc_final: 0.7320 (mm110) REVERT: BE 93 GLU cc_start: 0.7774 (tt0) cc_final: 0.6849 (tm-30) REVERT: BE 113 ASP cc_start: 0.9083 (m-30) cc_final: 0.8835 (p0) REVERT: BE 152 LYS cc_start: 0.9259 (ptpp) cc_final: 0.8922 (mtmm) REVERT: BE 154 LEU cc_start: 0.9160 (mt) cc_final: 0.8706 (mt) REVERT: BE 156 ASP cc_start: 0.9134 (m-30) cc_final: 0.8741 (m-30) REVERT: BE 157 ILE cc_start: 0.9711 (mm) cc_final: 0.9413 (mt) REVERT: BE 158 GLU cc_start: 0.8172 (OUTLIER) cc_final: 0.7803 (mp0) REVERT: BE 162 LEU cc_start: 0.8041 (OUTLIER) cc_final: 0.7777 (mm) REVERT: BF 50 LYS cc_start: 0.8715 (mmtm) cc_final: 0.8508 (mmtm) REVERT: BF 127 LYS cc_start: 0.9241 (tmmt) cc_final: 0.8966 (tmmt) REVERT: BF 194 TYR cc_start: 0.8708 (m-80) cc_final: 0.8345 (m-80) REVERT: BI 48 LYS cc_start: 0.8714 (tppt) cc_final: 0.8196 (tppp) REVERT: BI 53 GLU cc_start: 0.8752 (OUTLIER) cc_final: 0.8496 (mt-10) REVERT: BI 69 GLN cc_start: 0.9033 (tp40) cc_final: 0.8624 (tm-30) REVERT: BI 88 LEU cc_start: 0.9411 (tp) cc_final: 0.9053 (tt) REVERT: BI 96 VAL cc_start: 0.9412 (OUTLIER) cc_final: 0.9193 (p) REVERT: BI 113 ASP cc_start: 0.8823 (m-30) cc_final: 0.8539 (m-30) REVERT: BI 123 MET cc_start: 0.7473 (ttp) cc_final: 0.7164 (ttm) REVERT: BI 139 ILE cc_start: 0.9494 (mt) cc_final: 0.9201 (tp) REVERT: BI 142 ASP cc_start: 0.9108 (p0) cc_final: 0.8719 (p0) REVERT: BI 155 THR cc_start: 0.9113 (p) cc_final: 0.8689 (p) REVERT: BI 158 GLU cc_start: 0.9105 (OUTLIER) cc_final: 0.8685 (pm20) REVERT: BJ 39 GLU cc_start: 0.7535 (tm-30) cc_final: 0.7152 (tm-30) REVERT: BJ 83 ILE cc_start: 0.9402 (OUTLIER) cc_final: 0.9127 (mt) REVERT: BJ 127 LYS cc_start: 0.9275 (tmmt) cc_final: 0.8746 (pttm) REVERT: BJ 161 LEU cc_start: 0.8514 (mp) cc_final: 0.8238 (mp) REVERT: BJ 192 SER cc_start: 0.8772 (m) cc_final: 0.8000 (t) REVERT: BM 60 ASP cc_start: 0.6691 (t70) cc_final: 0.6405 (t70) REVERT: BM 76 GLU cc_start: 0.8392 (pp20) cc_final: 0.7861 (pp20) REVERT: BM 91 TYR cc_start: 0.8992 (OUTLIER) cc_final: 0.7996 (t80) REVERT: BM 96 VAL cc_start: 0.8886 (OUTLIER) cc_final: 0.8585 (p) REVERT: BM 114 ASN cc_start: 0.8359 (m-40) cc_final: 0.7751 (m-40) REVERT: BN 77 PHE cc_start: 0.8278 (t80) cc_final: 0.7866 (t80) REVERT: BN 121 GLU cc_start: 0.9094 (mp0) cc_final: 0.8833 (mm-30) REVERT: BN 129 ILE cc_start: 0.9288 (mm) cc_final: 0.9033 (mm) REVERT: BN 192 SER cc_start: 0.8125 (m) cc_final: 0.7507 (t) REVERT: BR 13 ARG cc_start: 0.7540 (mtm110) cc_final: 0.7121 (ptt90) REVERT: BR 39 GLU cc_start: 0.8079 (tm-30) cc_final: 0.7809 (tm-30) REVERT: BR 43 GLN cc_start: 0.8827 (mp10) cc_final: 0.8509 (mp10) REVERT: BR 81 GLN cc_start: 0.8690 (pp30) cc_final: 0.8174 (pm20) REVERT: BR 144 GLU cc_start: 0.9269 (pp20) cc_final: 0.8647 (pp20) REVERT: BR 187 PHE cc_start: 0.8781 (OUTLIER) cc_final: 0.8450 (t80) REVERT: BR 198 GLU cc_start: 0.8071 (mt-10) cc_final: 0.7718 (mp0) REVERT: BU 85 GLN cc_start: 0.8399 (mt0) cc_final: 0.7892 (mt0) REVERT: BU 89 MET cc_start: 0.8571 (mtm) cc_final: 0.8320 (mtm) REVERT: BU 102 ASP cc_start: 0.7709 (p0) cc_final: 0.7415 (p0) REVERT: BU 113 ASP cc_start: 0.8763 (t0) cc_final: 0.7606 (t0) REVERT: BU 117 TYR cc_start: 0.8399 (m-80) cc_final: 0.8175 (m-80) REVERT: BU 152 LYS cc_start: 0.9514 (pttm) cc_final: 0.9274 (mtmm) REVERT: BU 158 GLU cc_start: 0.9191 (pm20) cc_final: 0.8829 (pm20) REVERT: BV 34 GLU cc_start: 0.8093 (pm20) cc_final: 0.7806 (pp20) REVERT: BV 35 ASP cc_start: 0.8797 (p0) cc_final: 0.8501 (p0) REVERT: BV 199 GLU cc_start: 0.8684 (tm-30) cc_final: 0.8413 (tm-30) outliers start: 658 outliers final: 462 residues processed: 3191 average time/residue: 0.8336 time to fit residues: 4646.6928 Evaluate side-chains 3236 residues out of total 8850 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 516 poor density : 2720 time to evaluate : 7.737 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 8 LEU Chi-restraints excluded: chain D residue 31 VAL Chi-restraints excluded: chain D residue 54 THR Chi-restraints excluded: chain D residue 70 VAL Chi-restraints excluded: chain D residue 83 THR Chi-restraints excluded: chain D residue 85 GLN Chi-restraints excluded: chain D residue 91 TYR Chi-restraints excluded: chain D residue 100 ILE Chi-restraints excluded: chain D residue 119 LEU Chi-restraints excluded: chain D residue 120 MET Chi-restraints excluded: chain D residue 158 GLU Chi-restraints excluded: chain E residue 29 VAL Chi-restraints excluded: chain E residue 70 SER Chi-restraints excluded: chain E residue 113 ASN Chi-restraints excluded: chain E residue 124 ASN Chi-restraints excluded: chain E residue 129 ILE Chi-restraints excluded: chain E residue 140 THR Chi-restraints excluded: chain E residue 148 ILE Chi-restraints excluded: chain E residue 155 VAL Chi-restraints excluded: chain E residue 169 ILE Chi-restraints excluded: chain E residue 180 HIS Chi-restraints excluded: chain H residue 31 VAL Chi-restraints excluded: chain H residue 46 ILE Chi-restraints excluded: chain H residue 54 THR Chi-restraints excluded: chain H residue 96 VAL Chi-restraints excluded: chain H residue 117 TYR Chi-restraints excluded: chain H residue 120 MET Chi-restraints excluded: chain H residue 137 VAL Chi-restraints excluded: chain I residue 14 ASN Chi-restraints excluded: chain I residue 111 GLN Chi-restraints excluded: chain I residue 127 LYS Chi-restraints excluded: chain I residue 140 THR Chi-restraints excluded: chain I residue 178 THR Chi-restraints excluded: chain I residue 184 THR Chi-restraints excluded: chain L residue 44 LYS Chi-restraints excluded: chain L residue 46 ILE Chi-restraints excluded: chain L residue 80 ILE Chi-restraints excluded: chain L residue 88 LEU Chi-restraints excluded: chain L residue 95 VAL Chi-restraints excluded: chain L residue 96 VAL Chi-restraints excluded: chain L residue 117 TYR Chi-restraints excluded: chain L residue 121 GLN Chi-restraints excluded: chain L residue 137 VAL Chi-restraints excluded: chain L residue 147 THR Chi-restraints excluded: chain L residue 154 LEU Chi-restraints excluded: chain M residue 29 VAL Chi-restraints excluded: chain M residue 63 LEU Chi-restraints excluded: chain M residue 70 SER Chi-restraints excluded: chain M residue 82 ILE Chi-restraints excluded: chain M residue 140 THR Chi-restraints excluded: chain M residue 146 ASN Chi-restraints excluded: chain M residue 184 THR Chi-restraints excluded: chain M residue 187 PHE Chi-restraints excluded: chain P residue 54 THR Chi-restraints excluded: chain P residue 70 VAL Chi-restraints excluded: chain P residue 91 TYR Chi-restraints excluded: chain P residue 109 THR Chi-restraints excluded: chain P residue 158 GLU Chi-restraints excluded: chain P residue 162 LEU Chi-restraints excluded: chain Q residue 14 ASN Chi-restraints excluded: chain Q residue 57 THR Chi-restraints excluded: chain Q residue 61 ASN Chi-restraints excluded: chain Q residue 63 LEU Chi-restraints excluded: chain Q residue 65 THR Chi-restraints excluded: chain Q residue 118 ILE Chi-restraints excluded: chain Q residue 146 ASN Chi-restraints excluded: chain Q residue 152 ASP Chi-restraints excluded: chain Q residue 180 HIS Chi-restraints excluded: chain Q residue 184 THR Chi-restraints excluded: chain Q residue 197 LEU Chi-restraints excluded: chain T residue 28 THR Chi-restraints excluded: chain T residue 32 LEU Chi-restraints excluded: chain T residue 41 TRP Chi-restraints excluded: chain T residue 42 VAL Chi-restraints excluded: chain T residue 47 ASP Chi-restraints excluded: chain T residue 66 LEU Chi-restraints excluded: chain T residue 70 VAL Chi-restraints excluded: chain T residue 101 LEU Chi-restraints excluded: chain T residue 120 MET Chi-restraints excluded: chain T residue 137 VAL Chi-restraints excluded: chain T residue 162 LEU Chi-restraints excluded: chain U residue 14 ASN Chi-restraints excluded: chain U residue 16 THR Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain U residue 82 ILE Chi-restraints excluded: chain U residue 140 THR Chi-restraints excluded: chain U residue 177 THR Chi-restraints excluded: chain U residue 187 PHE Chi-restraints excluded: chain U residue 197 LEU Chi-restraints excluded: chain X residue 23 MET Chi-restraints excluded: chain X residue 47 ASP Chi-restraints excluded: chain X residue 85 GLN Chi-restraints excluded: chain X residue 100 ILE Chi-restraints excluded: chain X residue 120 MET Chi-restraints excluded: chain X residue 137 VAL Chi-restraints excluded: chain X residue 148 VAL Chi-restraints excluded: chain X residue 158 GLU Chi-restraints excluded: chain Y residue 14 ASN Chi-restraints excluded: chain Y residue 35 ASP Chi-restraints excluded: chain Y residue 66 THR Chi-restraints excluded: chain Y residue 83 ILE Chi-restraints excluded: chain Y residue 170 LEU Chi-restraints excluded: chain Y residue 178 THR Chi-restraints excluded: chain Y residue 187 PHE Chi-restraints excluded: chain 3 residue 22 THR Chi-restraints excluded: chain 3 residue 32 LEU Chi-restraints excluded: chain 3 residue 41 TRP Chi-restraints excluded: chain 3 residue 47 ASP Chi-restraints excluded: chain 3 residue 50 SER Chi-restraints excluded: chain 3 residue 59 SER Chi-restraints excluded: chain 3 residue 91 TYR Chi-restraints excluded: chain 3 residue 96 VAL Chi-restraints excluded: chain 3 residue 101 LEU Chi-restraints excluded: chain 3 residue 117 TYR Chi-restraints excluded: chain 3 residue 120 MET Chi-restraints excluded: chain 4 residue 24 LEU Chi-restraints excluded: chain 4 residue 47 ASN Chi-restraints excluded: chain 4 residue 83 ILE Chi-restraints excluded: chain 4 residue 113 ASN Chi-restraints excluded: chain 4 residue 136 GLU Chi-restraints excluded: chain 4 residue 148 ILE Chi-restraints excluded: chain 7 residue 28 THR Chi-restraints excluded: chain 7 residue 31 VAL Chi-restraints excluded: chain 7 residue 42 VAL Chi-restraints excluded: chain 7 residue 46 ILE Chi-restraints excluded: chain 7 residue 53 GLU Chi-restraints excluded: chain 7 residue 100 ILE Chi-restraints excluded: chain 7 residue 101 LEU Chi-restraints excluded: chain 7 residue 110 GLN Chi-restraints excluded: chain 7 residue 147 THR Chi-restraints excluded: chain 7 residue 148 VAL Chi-restraints excluded: chain 7 residue 161 LEU Chi-restraints excluded: chain 8 residue 14 ASN Chi-restraints excluded: chain 8 residue 81 GLN Chi-restraints excluded: chain 8 residue 105 TYR Chi-restraints excluded: chain 8 residue 113 ASN Chi-restraints excluded: chain 8 residue 140 THR Chi-restraints excluded: chain 8 residue 195 SER Chi-restraints excluded: chain c residue 8 LEU Chi-restraints excluded: chain c residue 47 ASP Chi-restraints excluded: chain c residue 54 THR Chi-restraints excluded: chain c residue 66 LEU Chi-restraints excluded: chain c residue 91 TYR Chi-restraints excluded: chain c residue 100 ILE Chi-restraints excluded: chain c residue 101 LEU Chi-restraints excluded: chain c residue 110 GLN Chi-restraints excluded: chain c residue 153 VAL Chi-restraints excluded: chain d residue 14 ASN Chi-restraints excluded: chain d residue 29 VAL Chi-restraints excluded: chain d residue 63 LEU Chi-restraints excluded: chain g residue 47 ASP Chi-restraints excluded: chain g residue 66 LEU Chi-restraints excluded: chain g residue 85 GLN Chi-restraints excluded: chain g residue 91 TYR Chi-restraints excluded: chain g residue 100 ILE Chi-restraints excluded: chain g residue 101 LEU Chi-restraints excluded: chain g residue 111 MET Chi-restraints excluded: chain g residue 146 HIS Chi-restraints excluded: chain h residue 70 SER Chi-restraints excluded: chain h residue 175 ILE Chi-restraints excluded: chain h residue 177 THR Chi-restraints excluded: chain k residue 9 SER Chi-restraints excluded: chain k residue 70 VAL Chi-restraints excluded: chain k residue 80 ILE Chi-restraints excluded: chain k residue 88 LEU Chi-restraints excluded: chain k residue 91 TYR Chi-restraints excluded: chain k residue 100 ILE Chi-restraints excluded: chain k residue 101 LEU Chi-restraints excluded: chain k residue 110 GLN Chi-restraints excluded: chain k residue 117 TYR Chi-restraints excluded: chain k residue 120 MET Chi-restraints excluded: chain k residue 137 VAL Chi-restraints excluded: chain l residue 24 LEU Chi-restraints excluded: chain l residue 29 VAL Chi-restraints excluded: chain l residue 83 ILE Chi-restraints excluded: chain l residue 87 ILE Chi-restraints excluded: chain l residue 126 LEU Chi-restraints excluded: chain l residue 146 ASN Chi-restraints excluded: chain l residue 147 VAL Chi-restraints excluded: chain l residue 175 ILE Chi-restraints excluded: chain l residue 195 SER Chi-restraints excluded: chain o residue 8 LEU Chi-restraints excluded: chain o residue 36 VAL Chi-restraints excluded: chain o residue 54 THR Chi-restraints excluded: chain o residue 64 SER Chi-restraints excluded: chain o residue 76 GLU Chi-restraints excluded: chain o residue 87 LEU Chi-restraints excluded: chain o residue 88 LEU Chi-restraints excluded: chain o residue 158 GLU Chi-restraints excluded: chain p residue 14 ASN Chi-restraints excluded: chain p residue 29 VAL Chi-restraints excluded: chain p residue 81 GLN Chi-restraints excluded: chain p residue 105 TYR Chi-restraints excluded: chain p residue 113 ASN Chi-restraints excluded: chain p residue 136 GLU Chi-restraints excluded: chain p residue 147 VAL Chi-restraints excluded: chain p residue 163 ASN Chi-restraints excluded: chain p residue 178 THR Chi-restraints excluded: chain p residue 198 GLU Chi-restraints excluded: chain s residue 9 SER Chi-restraints excluded: chain s residue 42 VAL Chi-restraints excluded: chain s residue 73 GLN Chi-restraints excluded: chain s residue 88 LEU Chi-restraints excluded: chain s residue 100 ILE Chi-restraints excluded: chain s residue 101 LEU Chi-restraints excluded: chain s residue 123 MET Chi-restraints excluded: chain s residue 137 VAL Chi-restraints excluded: chain s residue 148 VAL Chi-restraints excluded: chain s residue 158 GLU Chi-restraints excluded: chain s residue 162 LEU Chi-restraints excluded: chain t residue 24 LEU Chi-restraints excluded: chain t residue 29 VAL Chi-restraints excluded: chain t residue 67 LEU Chi-restraints excluded: chain t residue 70 SER Chi-restraints excluded: chain t residue 81 GLN Chi-restraints excluded: chain t residue 105 TYR Chi-restraints excluded: chain t residue 113 ASN Chi-restraints excluded: chain t residue 118 ILE Chi-restraints excluded: chain t residue 140 THR Chi-restraints excluded: chain t residue 142 LEU Chi-restraints excluded: chain t residue 153 ASP Chi-restraints excluded: chain t residue 163 ASN Chi-restraints excluded: chain t residue 175 ILE Chi-restraints excluded: chain t residue 177 THR Chi-restraints excluded: chain t residue 194 TYR Chi-restraints excluded: chain w residue 41 TRP Chi-restraints excluded: chain w residue 42 VAL Chi-restraints excluded: chain w residue 46 ILE Chi-restraints excluded: chain w residue 62 GLN Chi-restraints excluded: chain w residue 87 LEU Chi-restraints excluded: chain w residue 88 LEU Chi-restraints excluded: chain w residue 100 ILE Chi-restraints excluded: chain w residue 116 LEU Chi-restraints excluded: chain w residue 117 TYR Chi-restraints excluded: chain w residue 145 THR Chi-restraints excluded: chain w residue 158 GLU Chi-restraints excluded: chain x residue 14 ASN Chi-restraints excluded: chain x residue 27 ILE Chi-restraints excluded: chain x residue 35 ASP Chi-restraints excluded: chain x residue 79 LEU Chi-restraints excluded: chain x residue 133 VAL Chi-restraints excluded: chain x residue 148 ILE Chi-restraints excluded: chain x residue 155 VAL Chi-restraints excluded: chain x residue 178 THR Chi-restraints excluded: chain x residue 187 PHE Chi-restraints excluded: chain x residue 192 SER Chi-restraints excluded: chain AA residue 28 THR Chi-restraints excluded: chain AA residue 32 LEU Chi-restraints excluded: chain AA residue 46 ILE Chi-restraints excluded: chain AA residue 54 THR Chi-restraints excluded: chain AA residue 60 ASP Chi-restraints excluded: chain AA residue 66 LEU Chi-restraints excluded: chain AA residue 70 VAL Chi-restraints excluded: chain AA residue 83 THR Chi-restraints excluded: chain AA residue 85 GLN Chi-restraints excluded: chain AA residue 91 TYR Chi-restraints excluded: chain AA residue 110 GLN Chi-restraints excluded: chain AA residue 116 LEU Chi-restraints excluded: chain AB residue 83 ILE Chi-restraints excluded: chain AB residue 113 ASN Chi-restraints excluded: chain AB residue 136 GLU Chi-restraints excluded: chain AB residue 140 THR Chi-restraints excluded: chain AB residue 142 LEU Chi-restraints excluded: chain AB residue 175 ILE Chi-restraints excluded: chain AB residue 177 THR Chi-restraints excluded: chain AB residue 184 THR Chi-restraints excluded: chain AB residue 187 PHE Chi-restraints excluded: chain A residue 42 VAL Chi-restraints excluded: chain A residue 66 LEU Chi-restraints excluded: chain A residue 91 TYR Chi-restraints excluded: chain A residue 101 LEU Chi-restraints excluded: chain A residue 102 ASP Chi-restraints excluded: chain A residue 120 MET Chi-restraints excluded: chain A residue 137 VAL Chi-restraints excluded: chain A residue 153 VAL Chi-restraints excluded: chain a residue 14 ASN Chi-restraints excluded: chain a residue 35 ASP Chi-restraints excluded: chain a residue 83 ILE Chi-restraints excluded: chain a residue 87 ILE Chi-restraints excluded: chain a residue 140 THR Chi-restraints excluded: chain a residue 177 THR Chi-restraints excluded: chain a residue 178 THR Chi-restraints excluded: chain AE residue 36 VAL Chi-restraints excluded: chain AE residue 64 SER Chi-restraints excluded: chain AE residue 66 LEU Chi-restraints excluded: chain AE residue 85 GLN Chi-restraints excluded: chain AE residue 87 LEU Chi-restraints excluded: chain AE residue 96 VAL Chi-restraints excluded: chain AE residue 101 LEU Chi-restraints excluded: chain AE residue 120 MET Chi-restraints excluded: chain AE residue 137 VAL Chi-restraints excluded: chain AE residue 145 THR Chi-restraints excluded: chain AE residue 147 THR Chi-restraints excluded: chain AE residue 158 GLU Chi-restraints excluded: chain AF residue 16 THR Chi-restraints excluded: chain AF residue 30 ASN Chi-restraints excluded: chain AF residue 67 LEU Chi-restraints excluded: chain AF residue 83 ILE Chi-restraints excluded: chain AF residue 97 THR Chi-restraints excluded: chain AF residue 184 THR Chi-restraints excluded: chain AI residue 42 VAL Chi-restraints excluded: chain AI residue 46 ILE Chi-restraints excluded: chain AI residue 58 ILE Chi-restraints excluded: chain AI residue 83 THR Chi-restraints excluded: chain AI residue 158 GLU Chi-restraints excluded: chain AJ residue 29 VAL Chi-restraints excluded: chain AJ residue 46 SER Chi-restraints excluded: chain AJ residue 80 TRP Chi-restraints excluded: chain AJ residue 81 GLN Chi-restraints excluded: chain AJ residue 83 ILE Chi-restraints excluded: chain AJ residue 97 THR Chi-restraints excluded: chain AJ residue 140 THR Chi-restraints excluded: chain AJ residue 184 THR Chi-restraints excluded: chain AJ residue 187 PHE Chi-restraints excluded: chain AM residue 8 LEU Chi-restraints excluded: chain AM residue 28 THR Chi-restraints excluded: chain AM residue 42 VAL Chi-restraints excluded: chain AM residue 54 THR Chi-restraints excluded: chain AM residue 70 VAL Chi-restraints excluded: chain AM residue 91 TYR Chi-restraints excluded: chain AM residue 95 VAL Chi-restraints excluded: chain AM residue 117 TYR Chi-restraints excluded: chain AM residue 145 THR Chi-restraints excluded: chain AN residue 82 ILE Chi-restraints excluded: chain AN residue 122 THR Chi-restraints excluded: chain AN residue 195 SER Chi-restraints excluded: chain AQ residue 8 LEU Chi-restraints excluded: chain AQ residue 28 THR Chi-restraints excluded: chain AQ residue 70 VAL Chi-restraints excluded: chain AQ residue 91 TYR Chi-restraints excluded: chain AQ residue 95 VAL Chi-restraints excluded: chain AQ residue 158 GLU Chi-restraints excluded: chain AR residue 69 SER Chi-restraints excluded: chain AR residue 113 ASN Chi-restraints excluded: chain AR residue 126 LEU Chi-restraints excluded: chain AR residue 146 ASN Chi-restraints excluded: chain AR residue 153 ASP Chi-restraints excluded: chain AR residue 177 THR Chi-restraints excluded: chain AR residue 178 THR Chi-restraints excluded: chain AR residue 187 PHE Chi-restraints excluded: chain AU residue 9 SER Chi-restraints excluded: chain AU residue 54 THR Chi-restraints excluded: chain AU residue 88 LEU Chi-restraints excluded: chain AU residue 96 VAL Chi-restraints excluded: chain AU residue 100 ILE Chi-restraints excluded: chain AU residue 120 MET Chi-restraints excluded: chain AV residue 14 ASN Chi-restraints excluded: chain AV residue 29 VAL Chi-restraints excluded: chain AV residue 42 GLU Chi-restraints excluded: chain AV residue 66 THR Chi-restraints excluded: chain AV residue 83 ILE Chi-restraints excluded: chain AV residue 140 THR Chi-restraints excluded: chain AV residue 147 VAL Chi-restraints excluded: chain AV residue 178 THR Chi-restraints excluded: chain AV residue 184 THR Chi-restraints excluded: chain AV residue 187 PHE Chi-restraints excluded: chain AY residue 24 ASN Chi-restraints excluded: chain AY residue 28 THR Chi-restraints excluded: chain AY residue 32 LEU Chi-restraints excluded: chain AY residue 54 THR Chi-restraints excluded: chain AY residue 91 TYR Chi-restraints excluded: chain AY residue 117 TYR Chi-restraints excluded: chain AY residue 120 MET Chi-restraints excluded: chain AY residue 137 VAL Chi-restraints excluded: chain AY residue 139 ILE Chi-restraints excluded: chain AY residue 145 THR Chi-restraints excluded: chain AY residue 161 LEU Chi-restraints excluded: chain AZ residue 14 ASN Chi-restraints excluded: chain AZ residue 24 LEU Chi-restraints excluded: chain AZ residue 30 ASN Chi-restraints excluded: chain AZ residue 65 THR Chi-restraints excluded: chain AZ residue 67 LEU Chi-restraints excluded: chain AZ residue 79 LEU Chi-restraints excluded: chain AZ residue 83 ILE Chi-restraints excluded: chain AZ residue 105 TYR Chi-restraints excluded: chain AZ residue 113 ASN Chi-restraints excluded: chain AZ residue 140 THR Chi-restraints excluded: chain AZ residue 155 VAL Chi-restraints excluded: chain AZ residue 175 ILE Chi-restraints excluded: chain AZ residue 184 THR Chi-restraints excluded: chain AZ residue 197 LEU Chi-restraints excluded: chain AZ residue 198 GLU Chi-restraints excluded: chain A2 residue 9 SER Chi-restraints excluded: chain A2 residue 28 THR Chi-restraints excluded: chain A2 residue 54 THR Chi-restraints excluded: chain A2 residue 95 VAL Chi-restraints excluded: chain A2 residue 109 THR Chi-restraints excluded: chain A2 residue 110 GLN Chi-restraints excluded: chain A2 residue 116 LEU Chi-restraints excluded: chain A2 residue 137 VAL Chi-restraints excluded: chain A2 residue 139 ILE Chi-restraints excluded: chain A2 residue 158 GLU Chi-restraints excluded: chain A3 residue 14 ASN Chi-restraints excluded: chain A3 residue 57 THR Chi-restraints excluded: chain A3 residue 68 THR Chi-restraints excluded: chain A3 residue 83 ILE Chi-restraints excluded: chain A3 residue 116 LYS Chi-restraints excluded: chain A3 residue 117 LYS Chi-restraints excluded: chain A3 residue 140 THR Chi-restraints excluded: chain A3 residue 155 VAL Chi-restraints excluded: chain A3 residue 175 ILE Chi-restraints excluded: chain A3 residue 177 THR Chi-restraints excluded: chain A3 residue 187 PHE Chi-restraints excluded: chain A6 residue 32 LEU Chi-restraints excluded: chain A6 residue 70 VAL Chi-restraints excluded: chain A6 residue 74 VAL Chi-restraints excluded: chain A6 residue 91 TYR Chi-restraints excluded: chain A6 residue 139 ILE Chi-restraints excluded: chain A6 residue 148 VAL Chi-restraints excluded: chain A7 residue 57 THR Chi-restraints excluded: chain A7 residue 66 THR Chi-restraints excluded: chain A7 residue 67 LEU Chi-restraints excluded: chain A7 residue 82 ILE Chi-restraints excluded: chain A7 residue 105 TYR Chi-restraints excluded: chain A7 residue 119 LEU Chi-restraints excluded: chain A7 residue 155 VAL Chi-restraints excluded: chain A7 residue 177 THR Chi-restraints excluded: chain BA residue 41 TRP Chi-restraints excluded: chain BA residue 70 VAL Chi-restraints excluded: chain BA residue 83 THR Chi-restraints excluded: chain BA residue 88 LEU Chi-restraints excluded: chain BA residue 96 VAL Chi-restraints excluded: chain BA residue 117 TYR Chi-restraints excluded: chain BB residue 27 ILE Chi-restraints excluded: chain BB residue 40 PHE Chi-restraints excluded: chain BB residue 65 THR Chi-restraints excluded: chain BB residue 83 ILE Chi-restraints excluded: chain BB residue 87 ILE Chi-restraints excluded: chain BB residue 97 THR Chi-restraints excluded: chain BB residue 105 TYR Chi-restraints excluded: chain BB residue 180 HIS Chi-restraints excluded: chain BB residue 187 PHE Chi-restraints excluded: chain BE residue 46 ILE Chi-restraints excluded: chain BE residue 54 THR Chi-restraints excluded: chain BE residue 88 LEU Chi-restraints excluded: chain BE residue 91 TYR Chi-restraints excluded: chain BE residue 100 ILE Chi-restraints excluded: chain BE residue 116 LEU Chi-restraints excluded: chain BE residue 137 VAL Chi-restraints excluded: chain BE residue 145 THR Chi-restraints excluded: chain BE residue 146 HIS Chi-restraints excluded: chain BE residue 158 GLU Chi-restraints excluded: chain BE residue 162 LEU Chi-restraints excluded: chain BF residue 32 MET Chi-restraints excluded: chain BF residue 59 ILE Chi-restraints excluded: chain BF residue 62 GLN Chi-restraints excluded: chain BF residue 66 THR Chi-restraints excluded: chain BF residue 82 ILE Chi-restraints excluded: chain BF residue 118 ILE Chi-restraints excluded: chain BF residue 187 PHE Chi-restraints excluded: chain BI residue 8 LEU Chi-restraints excluded: chain BI residue 32 LEU Chi-restraints excluded: chain BI residue 41 TRP Chi-restraints excluded: chain BI residue 46 ILE Chi-restraints excluded: chain BI residue 53 GLU Chi-restraints excluded: chain BI residue 83 THR Chi-restraints excluded: chain BI residue 96 VAL Chi-restraints excluded: chain BI residue 100 ILE Chi-restraints excluded: chain BI residue 101 LEU Chi-restraints excluded: chain BI residue 154 LEU Chi-restraints excluded: chain BI residue 158 GLU Chi-restraints excluded: chain BJ residue 30 ASN Chi-restraints excluded: chain BJ residue 83 ILE Chi-restraints excluded: chain BJ residue 147 VAL Chi-restraints excluded: chain BJ residue 175 ILE Chi-restraints excluded: chain BJ residue 178 THR Chi-restraints excluded: chain BM residue 59 SER Chi-restraints excluded: chain BM residue 66 LEU Chi-restraints excluded: chain BM residue 83 THR Chi-restraints excluded: chain BM residue 91 TYR Chi-restraints excluded: chain BM residue 96 VAL Chi-restraints excluded: chain BM residue 146 HIS Chi-restraints excluded: chain BM residue 147 THR Chi-restraints excluded: chain BM residue 162 LEU Chi-restraints excluded: chain BN residue 14 ASN Chi-restraints excluded: chain BN residue 67 LEU Chi-restraints excluded: chain BN residue 79 LEU Chi-restraints excluded: chain BN residue 153 ASP Chi-restraints excluded: chain BN residue 177 THR Chi-restraints excluded: chain BN residue 184 THR Chi-restraints excluded: chain BQ residue 9 SER Chi-restraints excluded: chain BQ residue 28 THR Chi-restraints excluded: chain BQ residue 42 VAL Chi-restraints excluded: chain BQ residue 74 VAL Chi-restraints excluded: chain BQ residue 100 ILE Chi-restraints excluded: chain BQ residue 113 ASP Chi-restraints excluded: chain BQ residue 135 ILE Chi-restraints excluded: chain BQ residue 137 VAL Chi-restraints excluded: chain BQ residue 147 THR Chi-restraints excluded: chain BR residue 14 ASN Chi-restraints excluded: chain BR residue 29 VAL Chi-restraints excluded: chain BR residue 82 ILE Chi-restraints excluded: chain BR residue 113 ASN Chi-restraints excluded: chain BR residue 126 LEU Chi-restraints excluded: chain BR residue 175 ILE Chi-restraints excluded: chain BR residue 184 THR Chi-restraints excluded: chain BR residue 187 PHE Chi-restraints excluded: chain BU residue 8 LEU Chi-restraints excluded: chain BU residue 46 ILE Chi-restraints excluded: chain BU residue 47 ASP Chi-restraints excluded: chain BU residue 95 VAL Chi-restraints excluded: chain BU residue 116 LEU Chi-restraints excluded: chain BU residue 120 MET Chi-restraints excluded: chain BU residue 137 VAL Chi-restraints excluded: chain BU residue 139 ILE Chi-restraints excluded: chain BU residue 147 THR Chi-restraints excluded: chain BV residue 14 ASN Chi-restraints excluded: chain BV residue 32 MET Chi-restraints excluded: chain BV residue 66 THR Chi-restraints excluded: chain BV residue 82 ILE Chi-restraints excluded: chain BV residue 97 THR Chi-restraints excluded: chain BV residue 113 ASN Chi-restraints excluded: chain BV residue 136 GLU Chi-restraints excluded: chain BV residue 175 ILE Chi-restraints excluded: chain BV residue 187 PHE Chi-restraints excluded: chain BV residue 197 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1080 random chunks: chunk 351 optimal weight: 9.9990 chunk 940 optimal weight: 9.9990 chunk 206 optimal weight: 9.9990 chunk 612 optimal weight: 8.9990 chunk 257 optimal weight: 0.9990 chunk 1044 optimal weight: 9.9990 chunk 867 optimal weight: 5.9990 chunk 483 optimal weight: 9.9990 chunk 86 optimal weight: 4.9990 chunk 345 optimal weight: 10.0000 chunk 548 optimal weight: 8.9990 overall best weight: 5.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 112 HIS E 158 ASN ** H 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 60 HIS I 81 GLN ** L 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 54 ASN ** P 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 60 HIS Q 81 GLN Q 111 GLN ** T 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 110 GLN T 121 GLN U 30 ASN ** U 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 121 GLN Y 180 HIS 3 114 ASN ** 4 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 94 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 135 GLN k 10 GLN ** k 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 62 GLN ** l 158 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 14 ASN ** w 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 98 ASN ** A 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 158 ASN ** AE 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 110 GLN ** AF 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AF 158 ASN ** AI 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AJ 30 ASN ** AM 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 62 GLN AM 112 HIS ** AN 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AQ 112 HIS ** AR 158 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A3 163 ASN ** A7 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A7 60 HIS A7 124 ASN ** BE 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BE 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BE 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BI 114 ASN BJ 54 ASN ** BJ 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BJ 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BN 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BN 124 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BQ 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BQ 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BQ 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BR 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BR 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BU 24 ASN Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8597 moved from start: 0.5397 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.067 101280 Z= 0.415 Angle : 0.792 10.441 140310 Z= 0.431 Chirality : 0.044 0.211 15780 Planarity : 0.005 0.053 15240 Dihedral : 17.943 87.875 20040 Min Nonbonded Distance : 2.012 Molprobity Statistics. All-atom Clashscore : 15.78 Ramachandran Plot: Outliers : 0.55 % Allowed : 7.18 % Favored : 92.27 % Rotamer: Outliers : 8.43 % Allowed : 26.14 % Favored : 65.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.33 % 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: -0.74 (0.08), residues: 10380 helix: 0.36 (0.06), residues: 6000 sheet: -0.11 (0.24), residues: 360 loop : -1.80 (0.10), residues: 4020 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.041 0.002 TRP s 41 HIS 0.016 0.002 HIS Q 180 PHE 0.037 0.003 PHE M 77 TYR 0.050 0.002 TYR g 91 ARG 0.011 0.001 ARG x 13 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20760 Ramachandran restraints generated. 10380 Oldfield, 0 Emsley, 10380 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20760 Ramachandran restraints generated. 10380 Oldfield, 0 Emsley, 10380 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3361 residues out of total 8850 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 731 poor density : 2630 time to evaluate : 7.940 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 52 GLN cc_start: 0.8817 (mm-40) cc_final: 0.7687 (tt0) REVERT: D 85 GLN cc_start: 0.9123 (OUTLIER) cc_final: 0.8669 (mt0) REVERT: D 110 GLN cc_start: 0.9196 (mm-40) cc_final: 0.8161 (tp40) REVERT: D 114 ASN cc_start: 0.8715 (m-40) cc_final: 0.8270 (m110) REVERT: D 123 MET cc_start: 0.7879 (tmm) cc_final: 0.7318 (ttt) REVERT: D 158 GLU cc_start: 0.9636 (OUTLIER) cc_final: 0.9383 (pm20) REVERT: E 61 ASN cc_start: 0.8422 (t0) cc_final: 0.8191 (t0) REVERT: E 77 PHE cc_start: 0.8891 (t80) cc_final: 0.6998 (m-10) REVERT: E 105 TYR cc_start: 0.8030 (OUTLIER) cc_final: 0.7433 (t80) REVERT: E 156 ARG cc_start: 0.8145 (tmm160) cc_final: 0.7549 (tmm160) REVERT: E 161 LEU cc_start: 0.9226 (mt) cc_final: 0.8927 (mp) REVERT: H 93 GLU cc_start: 0.8076 (tm-30) cc_final: 0.6994 (tm-30) REVERT: H 110 GLN cc_start: 0.9049 (mm-40) cc_final: 0.8750 (pt0) REVERT: H 117 TYR cc_start: 0.8817 (OUTLIER) cc_final: 0.8367 (t80) REVERT: H 121 GLN cc_start: 0.9172 (mm-40) cc_final: 0.8821 (mm110) REVERT: H 123 MET cc_start: 0.8014 (tmm) cc_final: 0.7299 (ttt) REVERT: H 135 ILE cc_start: 0.8999 (mp) cc_final: 0.8787 (tp) REVERT: H 158 GLU cc_start: 0.9400 (OUTLIER) cc_final: 0.8989 (pm20) REVERT: I 50 LYS cc_start: 0.9231 (tppp) cc_final: 0.8894 (tppp) REVERT: I 54 ASN cc_start: 0.8157 (m110) cc_final: 0.7934 (m110) REVERT: I 84 ASN cc_start: 0.9401 (m-40) cc_final: 0.9182 (m-40) REVERT: I 127 LYS cc_start: 0.9011 (OUTLIER) cc_final: 0.8728 (ttmt) REVERT: L 23 MET cc_start: 0.8998 (mmt) cc_final: 0.8623 (mpp) REVERT: L 121 GLN cc_start: 0.9161 (OUTLIER) cc_final: 0.8894 (mm110) REVERT: L 123 MET cc_start: 0.8838 (tmm) cc_final: 0.8428 (tmm) REVERT: M 39 GLU cc_start: 0.8395 (tp30) cc_final: 0.8046 (tp30) REVERT: M 43 GLN cc_start: 0.8651 (mp10) cc_final: 0.8232 (mp10) REVERT: P 60 ASP cc_start: 0.8338 (t0) cc_final: 0.7766 (t70) REVERT: P 91 TYR cc_start: 0.8759 (OUTLIER) cc_final: 0.7668 (t80) REVERT: P 95 VAL cc_start: 0.8893 (t) cc_final: 0.8618 (p) REVERT: P 121 GLN cc_start: 0.8360 (tp40) cc_final: 0.8138 (tt0) REVERT: P 142 ASP cc_start: 0.9383 (p0) cc_final: 0.8919 (p0) REVERT: P 159 ASP cc_start: 0.9179 (p0) cc_final: 0.8954 (p0) REVERT: Q 10 PHE cc_start: 0.9084 (m-80) cc_final: 0.8862 (m-10) REVERT: Q 61 ASN cc_start: 0.8814 (OUTLIER) cc_final: 0.8534 (t0) REVERT: Q 127 LYS cc_start: 0.9351 (tmmt) cc_final: 0.9122 (ttpp) REVERT: Q 181 TYR cc_start: 0.8545 (OUTLIER) cc_final: 0.8304 (t80) REVERT: T 20 ARG cc_start: 0.9109 (mmp80) cc_final: 0.8764 (mmp80) REVERT: T 47 ASP cc_start: 0.9301 (OUTLIER) cc_final: 0.9092 (t0) REVERT: T 93 GLU cc_start: 0.7651 (tt0) cc_final: 0.7210 (tm-30) REVERT: T 142 ASP cc_start: 0.8987 (p0) cc_final: 0.8643 (p0) REVERT: U 39 GLU cc_start: 0.8064 (tm-30) cc_final: 0.7807 (tm-30) REVERT: U 43 GLN cc_start: 0.8486 (mp10) cc_final: 0.7838 (mp10) REVERT: U 105 TYR cc_start: 0.7760 (t80) cc_final: 0.6855 (t80) REVERT: U 187 PHE cc_start: 0.7266 (OUTLIER) cc_final: 0.6969 (t80) REVERT: X 52 GLN cc_start: 0.8910 (mm-40) cc_final: 0.8666 (mm-40) REVERT: X 93 GLU cc_start: 0.7664 (tt0) cc_final: 0.6548 (tm-30) REVERT: X 123 MET cc_start: 0.8722 (tmm) cc_final: 0.8265 (tmm) REVERT: X 134 TYR cc_start: 0.8295 (m-10) cc_final: 0.7891 (m-80) REVERT: X 142 ASP cc_start: 0.9218 (p0) cc_final: 0.8886 (p0) REVERT: X 152 LYS cc_start: 0.8766 (ptpp) cc_final: 0.8372 (ptmm) REVERT: X 156 ASP cc_start: 0.9030 (m-30) cc_final: 0.8560 (m-30) REVERT: Y 54 ASN cc_start: 0.8449 (m110) cc_final: 0.8075 (m110) REVERT: Y 187 PHE cc_start: 0.7969 (OUTLIER) cc_final: 0.7617 (t80) REVERT: 3 93 GLU cc_start: 0.8241 (tm-30) cc_final: 0.7758 (tm-30) REVERT: 3 98 ASN cc_start: 0.9355 (m-40) cc_final: 0.8949 (m110) REVERT: 3 110 GLN cc_start: 0.8508 (tp40) cc_final: 0.8160 (tp40) REVERT: 3 142 ASP cc_start: 0.9323 (p0) cc_final: 0.8760 (p0) REVERT: 3 152 LYS cc_start: 0.9428 (mmtp) cc_final: 0.9211 (mmmt) REVERT: 3 164 ARG cc_start: 0.8514 (tpt90) cc_final: 0.8211 (tpt90) REVERT: 4 10 PHE cc_start: 0.9145 (m-80) cc_final: 0.8921 (m-80) REVERT: 4 96 GLU cc_start: 0.9174 (mp0) cc_final: 0.8493 (mp0) REVERT: 4 105 TYR cc_start: 0.8080 (t80) cc_final: 0.7142 (t80) REVERT: 4 168 ILE cc_start: 0.8948 (tt) cc_final: 0.8712 (tp) REVERT: 7 48 LYS cc_start: 0.9205 (tppt) cc_final: 0.8775 (tppt) REVERT: 7 93 GLU cc_start: 0.8220 (tm-30) cc_final: 0.7402 (tm-30) REVERT: 7 106 GLU cc_start: 0.7931 (OUTLIER) cc_final: 0.7493 (mp0) REVERT: 7 116 LEU cc_start: 0.9115 (tp) cc_final: 0.8556 (tp) REVERT: 7 120 MET cc_start: 0.9264 (mpp) cc_final: 0.8795 (mpp) REVERT: 7 134 TYR cc_start: 0.8384 (m-80) cc_final: 0.8088 (m-10) REVERT: 7 135 ILE cc_start: 0.9146 (mp) cc_final: 0.8722 (tp) REVERT: 8 15 ASP cc_start: 0.9253 (p0) cc_final: 0.8926 (p0) REVERT: 8 21 LYS cc_start: 0.8539 (mttp) cc_final: 0.8206 (mtpp) REVERT: 8 38 LYS cc_start: 0.8923 (tptm) cc_final: 0.8450 (tptm) REVERT: 8 79 LEU cc_start: 0.9546 (OUTLIER) cc_final: 0.9289 (tt) REVERT: 8 116 LYS cc_start: 0.9128 (mttp) cc_final: 0.8592 (mmtt) REVERT: 8 121 GLU cc_start: 0.8953 (tp30) cc_final: 0.8685 (tp30) REVERT: 8 127 LYS cc_start: 0.9513 (tmmt) cc_final: 0.9063 (pttt) REVERT: c 48 LYS cc_start: 0.8921 (tppt) cc_final: 0.8444 (tppt) REVERT: c 85 GLN cc_start: 0.8829 (OUTLIER) cc_final: 0.8319 (mt0) REVERT: c 118 GLU cc_start: 0.4134 (tp30) cc_final: 0.3844 (tp30) REVERT: c 134 TYR cc_start: 0.8471 (OUTLIER) cc_final: 0.7352 (m-80) REVERT: c 135 ILE cc_start: 0.9450 (mp) cc_final: 0.9163 (tp) REVERT: d 31 TYR cc_start: 0.7884 (t80) cc_final: 0.7378 (t80) REVERT: d 32 MET cc_start: 0.8885 (mtm) cc_final: 0.8400 (mtp) REVERT: d 54 ASN cc_start: 0.7371 (m110) cc_final: 0.7041 (m110) REVERT: d 100 PHE cc_start: 0.8977 (t80) cc_final: 0.8707 (t80) REVERT: d 121 GLU cc_start: 0.8664 (tp30) cc_final: 0.7863 (tm-30) REVERT: d 143 ASP cc_start: 0.8207 (t70) cc_final: 0.7768 (t70) REVERT: g 85 GLN cc_start: 0.8824 (OUTLIER) cc_final: 0.7800 (mt0) REVERT: g 89 MET cc_start: 0.8742 (mtm) cc_final: 0.7872 (mtm) REVERT: g 110 GLN cc_start: 0.9126 (mm-40) cc_final: 0.8481 (mm110) REVERT: g 113 ASP cc_start: 0.9348 (t0) cc_final: 0.9084 (p0) REVERT: g 123 MET cc_start: 0.8666 (tmm) cc_final: 0.8051 (tmm) REVERT: h 54 ASN cc_start: 0.8494 (m110) cc_final: 0.8112 (m110) REVERT: k 24 ASN cc_start: 0.9212 (m-40) cc_final: 0.8757 (m-40) REVERT: k 106 GLU cc_start: 0.6578 (mp0) cc_final: 0.6152 (mp0) REVERT: k 121 GLN cc_start: 0.9141 (mm110) cc_final: 0.8938 (mm110) REVERT: k 159 ASP cc_start: 0.8956 (p0) cc_final: 0.8755 (p0) REVERT: k 164 ARG cc_start: 0.8424 (tpt90) cc_final: 0.8139 (tpt90) REVERT: l 24 LEU cc_start: 0.9133 (OUTLIER) cc_final: 0.8926 (mt) REVERT: l 62 GLN cc_start: 0.8714 (tp40) cc_final: 0.8499 (tp-100) REVERT: l 143 ASP cc_start: 0.9164 (t70) cc_final: 0.8569 (t70) REVERT: o 110 GLN cc_start: 0.9302 (mm110) cc_final: 0.8551 (mp10) REVERT: o 113 ASP cc_start: 0.9448 (t70) cc_final: 0.9049 (t0) REVERT: p 39 GLU cc_start: 0.8788 (tp30) cc_final: 0.8288 (tp30) REVERT: p 43 GLN cc_start: 0.9216 (mp10) cc_final: 0.8866 (mp10) REVERT: p 57 THR cc_start: 0.8875 (m) cc_final: 0.8580 (p) REVERT: p 62 GLN cc_start: 0.8998 (tp40) cc_final: 0.8384 (tp-100) REVERT: p 127 LYS cc_start: 0.9287 (tmmt) cc_final: 0.8948 (ttmt) REVERT: s 10 GLN cc_start: 0.8064 (tp-100) cc_final: 0.7828 (tp40) REVERT: s 32 LEU cc_start: 0.9520 (OUTLIER) cc_final: 0.9316 (mt) REVERT: s 93 GLU cc_start: 0.8173 (tt0) cc_final: 0.7741 (tm-30) REVERT: s 113 ASP cc_start: 0.8754 (m-30) cc_final: 0.8535 (m-30) REVERT: s 114 ASN cc_start: 0.9166 (m-40) cc_final: 0.8784 (m110) REVERT: s 123 MET cc_start: 0.8403 (ppp) cc_final: 0.8180 (tmm) REVERT: t 11 ASP cc_start: 0.8581 (t0) cc_final: 0.8370 (m-30) REVERT: t 67 LEU cc_start: 0.9089 (OUTLIER) cc_final: 0.8759 (tt) REVERT: t 81 GLN cc_start: 0.8373 (OUTLIER) cc_final: 0.7792 (pm20) REVERT: t 127 LYS cc_start: 0.9428 (tmmt) cc_final: 0.9187 (ttpt) REVERT: w 10 GLN cc_start: 0.8391 (tp40) cc_final: 0.8027 (tp40) REVERT: w 28 THR cc_start: 0.8850 (m) cc_final: 0.8530 (m) REVERT: w 42 VAL cc_start: 0.9204 (OUTLIER) cc_final: 0.8946 (m) REVERT: w 58 ILE cc_start: 0.9560 (tp) cc_final: 0.9355 (tp) REVERT: w 89 MET cc_start: 0.8870 (mtt) cc_final: 0.8603 (mtt) REVERT: w 93 GLU cc_start: 0.8194 (tt0) cc_final: 0.7639 (tm-30) REVERT: w 110 GLN cc_start: 0.8283 (mm-40) cc_final: 0.7717 (mm110) REVERT: w 113 ASP cc_start: 0.7724 (p0) cc_final: 0.7207 (p0) REVERT: w 114 ASN cc_start: 0.8466 (m-40) cc_final: 0.8028 (m-40) REVERT: w 121 GLN cc_start: 0.8928 (tp40) cc_final: 0.8544 (mm110) REVERT: w 142 ASP cc_start: 0.9082 (p0) cc_final: 0.8749 (p0) REVERT: w 152 LYS cc_start: 0.9190 (ptpp) cc_final: 0.8886 (mmmm) REVERT: w 156 ASP cc_start: 0.9216 (m-30) cc_final: 0.8765 (m-30) REVERT: w 158 GLU cc_start: 0.9015 (OUTLIER) cc_final: 0.8791 (pm20) REVERT: x 11 ASP cc_start: 0.8742 (m-30) cc_final: 0.8084 (m-30) REVERT: x 31 TYR cc_start: 0.8130 (t80) cc_final: 0.7817 (t80) REVERT: x 35 ASP cc_start: 0.9145 (OUTLIER) cc_final: 0.8623 (p0) REVERT: x 54 ASN cc_start: 0.8415 (m110) cc_final: 0.8166 (m110) REVERT: x 61 ASN cc_start: 0.8763 (t0) cc_final: 0.8417 (t0) REVERT: x 153 ASP cc_start: 0.9053 (m-30) cc_final: 0.8577 (m-30) REVERT: x 157 LYS cc_start: 0.8759 (ptpp) cc_final: 0.8159 (pttm) REVERT: x 187 PHE cc_start: 0.8167 (OUTLIER) cc_final: 0.7592 (t80) REVERT: AA 10 GLN cc_start: 0.8809 (tp-100) cc_final: 0.8569 (tp-100) REVERT: AA 85 GLN cc_start: 0.8665 (OUTLIER) cc_final: 0.8269 (mt0) REVERT: AA 93 GLU cc_start: 0.7914 (tt0) cc_final: 0.7476 (tm-30) REVERT: AA 123 MET cc_start: 0.9016 (tmm) cc_final: 0.8595 (tmm) REVERT: AA 158 GLU cc_start: 0.9312 (pm20) cc_final: 0.8983 (pm20) REVERT: AB 34 GLU cc_start: 0.8266 (pm20) cc_final: 0.7874 (pp20) REVERT: AB 54 ASN cc_start: 0.8131 (m110) cc_final: 0.7635 (m110) REVERT: AB 111 GLN cc_start: 0.8761 (pp30) cc_final: 0.8073 (pp30) REVERT: AB 124 ASN cc_start: 0.9244 (m-40) cc_final: 0.8931 (m-40) REVERT: AB 191 GLU cc_start: 0.9010 (mp0) cc_final: 0.8781 (mp0) REVERT: AB 198 GLU cc_start: 0.8748 (tm-30) cc_final: 0.8471 (tm-30) REVERT: A 36 VAL cc_start: 0.9440 (t) cc_final: 0.9141 (p) REVERT: A 41 TRP cc_start: 0.5930 (t60) cc_final: 0.5703 (t60) REVERT: A 76 GLU cc_start: 0.8993 (tp30) cc_final: 0.8640 (tp30) REVERT: A 93 GLU cc_start: 0.8148 (tt0) cc_final: 0.7623 (tm-30) REVERT: A 149 ASP cc_start: 0.8856 (t0) cc_final: 0.8525 (t0) REVERT: A 152 LYS cc_start: 0.9072 (ptpp) cc_final: 0.8487 (mtmm) REVERT: A 156 ASP cc_start: 0.9138 (m-30) cc_final: 0.8763 (m-30) REVERT: A 164 ARG cc_start: 0.7891 (tpt90) cc_final: 0.7664 (tpt90) REVERT: a 15 ASP cc_start: 0.9163 (p0) cc_final: 0.8874 (p0) REVERT: a 158 ASN cc_start: 0.7792 (OUTLIER) cc_final: 0.7282 (t0) REVERT: a 180 HIS cc_start: 0.7520 (OUTLIER) cc_final: 0.7318 (m-70) REVERT: AE 48 LYS cc_start: 0.9121 (tppt) cc_final: 0.8871 (mmmt) REVERT: AE 53 GLU cc_start: 0.8893 (mm-30) cc_final: 0.8608 (mm-30) REVERT: AE 85 GLN cc_start: 0.8875 (OUTLIER) cc_final: 0.8552 (mt0) REVERT: AE 93 GLU cc_start: 0.8155 (tt0) cc_final: 0.7311 (tm-30) REVERT: AE 106 GLU cc_start: 0.7645 (mp0) cc_final: 0.7443 (mp0) REVERT: AE 113 ASP cc_start: 0.9055 (m-30) cc_final: 0.8831 (m-30) REVERT: AE 158 GLU cc_start: 0.8797 (OUTLIER) cc_final: 0.8318 (pp20) REVERT: AE 159 ASP cc_start: 0.9595 (p0) cc_final: 0.9306 (p0) REVERT: AF 62 GLN cc_start: 0.8905 (mm-40) cc_final: 0.8471 (mm-40) REVERT: AF 96 GLU cc_start: 0.8912 (mt-10) cc_final: 0.8638 (mp0) REVERT: AF 198 GLU cc_start: 0.8635 (tp30) cc_final: 0.8373 (tm-30) REVERT: AI 24 ASN cc_start: 0.9345 (t0) cc_final: 0.8815 (t0) REVERT: AI 93 GLU cc_start: 0.7642 (tm-30) cc_final: 0.7400 (tm-30) REVERT: AI 142 ASP cc_start: 0.9311 (p0) cc_final: 0.8993 (p0) REVERT: AI 152 LYS cc_start: 0.9397 (mmtp) cc_final: 0.9114 (mmtp) REVERT: AI 158 GLU cc_start: 0.9047 (OUTLIER) cc_final: 0.8598 (pm20) REVERT: AJ 34 GLU cc_start: 0.7423 (mm-30) cc_final: 0.7076 (tp30) REVERT: AJ 62 GLN cc_start: 0.9022 (mm-40) cc_final: 0.8505 (mm-40) REVERT: AJ 144 GLU cc_start: 0.8715 (mt-10) cc_final: 0.8349 (pm20) REVERT: AJ 152 ASP cc_start: 0.8307 (p0) cc_final: 0.8004 (p0) REVERT: AM 69 GLN cc_start: 0.9175 (tp40) cc_final: 0.8954 (tp40) REVERT: AM 83 THR cc_start: 0.8915 (m) cc_final: 0.8688 (t) REVERT: AM 91 TYR cc_start: 0.8420 (OUTLIER) cc_final: 0.7956 (t80) REVERT: AM 106 GLU cc_start: 0.6761 (mp0) cc_final: 0.6396 (mp0) REVERT: AM 120 MET cc_start: 0.8864 (mpp) cc_final: 0.8613 (mpp) REVERT: AM 123 MET cc_start: 0.9183 (tmm) cc_final: 0.8902 (tmm) REVERT: AM 149 ASP cc_start: 0.8192 (t0) cc_final: 0.7579 (t0) REVERT: AM 152 LYS cc_start: 0.9194 (ptpp) cc_final: 0.8763 (mmtp) REVERT: AM 158 GLU cc_start: 0.8423 (mt-10) cc_final: 0.7385 (mt-10) REVERT: AN 127 LYS cc_start: 0.9351 (tmmt) cc_final: 0.8998 (pttt) REVERT: AQ 69 GLN cc_start: 0.9239 (tp40) cc_final: 0.8971 (tp40) REVERT: AQ 91 TYR cc_start: 0.8811 (OUTLIER) cc_final: 0.7747 (t80) REVERT: AQ 110 GLN cc_start: 0.9318 (mm-40) cc_final: 0.9078 (mm-40) REVERT: AQ 112 HIS cc_start: 0.8473 (t-90) cc_final: 0.8054 (t-90) REVERT: AQ 120 MET cc_start: 0.8793 (mpp) cc_final: 0.8560 (mpp) REVERT: AQ 123 MET cc_start: 0.9175 (tmm) cc_final: 0.8653 (tmm) REVERT: AQ 147 THR cc_start: 0.9066 (p) cc_final: 0.8794 (t) REVERT: AQ 158 GLU cc_start: 0.7450 (OUTLIER) cc_final: 0.6695 (mt-10) REVERT: AR 13 ARG cc_start: 0.8536 (mtm-85) cc_final: 0.8290 (mtm-85) REVERT: AR 96 GLU cc_start: 0.8141 (mm-30) cc_final: 0.7824 (mm-30) REVERT: AR 117 LYS cc_start: 0.8825 (mtpt) cc_final: 0.8564 (mttt) REVERT: AR 143 ASP cc_start: 0.8756 (t70) cc_final: 0.8458 (t70) REVERT: AR 152 ASP cc_start: 0.7675 (p0) cc_final: 0.7173 (p0) REVERT: AU 24 ASN cc_start: 0.8568 (m-40) cc_final: 0.8363 (m-40) REVERT: AU 28 THR cc_start: 0.8951 (m) cc_final: 0.8655 (m) REVERT: AU 89 MET cc_start: 0.8574 (mtm) cc_final: 0.7925 (mtm) REVERT: AU 113 ASP cc_start: 0.9186 (t0) cc_final: 0.8791 (t0) REVERT: AU 121 GLN cc_start: 0.8766 (mm-40) cc_final: 0.8491 (mm-40) REVERT: AV 127 LYS cc_start: 0.9475 (tmmt) cc_final: 0.9045 (ttpt) REVERT: AV 143 ASP cc_start: 0.8671 (t70) cc_final: 0.8204 (t70) REVERT: AV 198 GLU cc_start: 0.8580 (tp30) cc_final: 0.8233 (tm-30) REVERT: AY 23 MET cc_start: 0.7475 (mtm) cc_final: 0.7066 (ttp) REVERT: AY 24 ASN cc_start: 0.8752 (t0) cc_final: 0.8473 (t0) REVERT: AY 89 MET cc_start: 0.8845 (mtm) cc_final: 0.8360 (mtm) REVERT: AY 91 TYR cc_start: 0.9026 (OUTLIER) cc_final: 0.8403 (t80) REVERT: AY 164 ARG cc_start: 0.9406 (tpp80) cc_final: 0.7591 (tmt170) REVERT: AZ 58 LYS cc_start: 0.8956 (mmmm) cc_final: 0.8527 (mmmm) REVERT: AZ 62 GLN cc_start: 0.8758 (mm110) cc_final: 0.8348 (mm-40) REVERT: AZ 105 TYR cc_start: 0.7850 (OUTLIER) cc_final: 0.6795 (t80) REVERT: AZ 121 GLU cc_start: 0.8881 (tp30) cc_final: 0.8233 (tp30) REVERT: A2 50 SER cc_start: 0.9521 (t) cc_final: 0.9114 (t) REVERT: A2 76 GLU cc_start: 0.9028 (tp30) cc_final: 0.8808 (tp30) REVERT: A2 123 MET cc_start: 0.8606 (tmm) cc_final: 0.8307 (tmm) REVERT: A2 159 ASP cc_start: 0.9171 (p0) cc_final: 0.8701 (p0) REVERT: A3 19 ARG cc_start: 0.8920 (mtp85) cc_final: 0.7098 (mtp85) REVERT: A3 116 LYS cc_start: 0.8808 (OUTLIER) cc_final: 0.8205 (mtmm) REVERT: A6 32 LEU cc_start: 0.9342 (OUTLIER) cc_final: 0.8693 (mt) REVERT: A6 117 TYR cc_start: 0.8734 (m-80) cc_final: 0.8280 (m-80) REVERT: A6 142 ASP cc_start: 0.9305 (p0) cc_final: 0.8806 (p0) REVERT: A7 13 ARG cc_start: 0.8470 (mtm180) cc_final: 0.8171 (mtm180) REVERT: A7 15 ASP cc_start: 0.9321 (p0) cc_final: 0.8912 (p0) REVERT: A7 42 GLU cc_start: 0.8660 (mm-30) cc_final: 0.8317 (mm-30) REVERT: A7 100 PHE cc_start: 0.8645 (t80) cc_final: 0.8172 (t80) REVERT: A7 102 TYR cc_start: 0.9072 (t80) cc_final: 0.8820 (t80) REVERT: A7 121 GLU cc_start: 0.8629 (tp30) cc_final: 0.8110 (tp30) REVERT: A7 152 ASP cc_start: 0.8917 (p0) cc_final: 0.8662 (p0) REVERT: A7 192 SER cc_start: 0.8831 (m) cc_final: 0.7915 (t) REVERT: BA 93 GLU cc_start: 0.7458 (tt0) cc_final: 0.6985 (tm-30) REVERT: BA 152 LYS cc_start: 0.9411 (ptpp) cc_final: 0.9182 (ptpp) REVERT: BB 49 GLU cc_start: 0.8304 (pt0) cc_final: 0.8104 (pt0) REVERT: BB 50 LYS cc_start: 0.9156 (ttmm) cc_final: 0.8816 (tppp) REVERT: BB 143 ASP cc_start: 0.8374 (t70) cc_final: 0.8023 (t70) REVERT: BB 187 PHE cc_start: 0.8157 (OUTLIER) cc_final: 0.7730 (t80) REVERT: BB 194 TYR cc_start: 0.8531 (m-80) cc_final: 0.8179 (m-10) REVERT: BE 91 TYR cc_start: 0.8194 (OUTLIER) cc_final: 0.7951 (t80) REVERT: BE 93 GLU cc_start: 0.7919 (tt0) cc_final: 0.6891 (tm-30) REVERT: BE 152 LYS cc_start: 0.9293 (ptpp) cc_final: 0.9006 (mtmm) REVERT: BE 154 LEU cc_start: 0.9166 (mt) cc_final: 0.8643 (mt) REVERT: BE 156 ASP cc_start: 0.9195 (m-30) cc_final: 0.8873 (m-30) REVERT: BE 158 GLU cc_start: 0.8229 (OUTLIER) cc_final: 0.7730 (mp0) REVERT: BE 162 LEU cc_start: 0.8180 (OUTLIER) cc_final: 0.7943 (mm) REVERT: BE 164 ARG cc_start: 0.9109 (tpm170) cc_final: 0.8791 (tpp80) REVERT: BF 50 LYS cc_start: 0.8710 (mmtm) cc_final: 0.8453 (mmtm) REVERT: BF 67 LEU cc_start: 0.9291 (OUTLIER) cc_final: 0.8836 (tt) REVERT: BF 127 LYS cc_start: 0.9296 (tmmt) cc_final: 0.8988 (tmmt) REVERT: BF 194 TYR cc_start: 0.8701 (m-80) cc_final: 0.8394 (m-80) REVERT: BI 48 LYS cc_start: 0.8770 (tppt) cc_final: 0.8098 (tppp) REVERT: BI 69 GLN cc_start: 0.9077 (tp40) cc_final: 0.8503 (tm-30) REVERT: BI 88 LEU cc_start: 0.9433 (tp) cc_final: 0.9129 (tt) REVERT: BI 93 GLU cc_start: 0.7666 (tt0) cc_final: 0.7170 (tm-30) REVERT: BI 113 ASP cc_start: 0.8753 (m-30) cc_final: 0.8504 (m-30) REVERT: BI 139 ILE cc_start: 0.9470 (mt) cc_final: 0.9031 (tp) REVERT: BI 142 ASP cc_start: 0.9155 (p0) cc_final: 0.8718 (p0) REVERT: BI 152 LYS cc_start: 0.9124 (mmmm) cc_final: 0.8896 (mmmm) REVERT: BI 155 THR cc_start: 0.9103 (p) cc_final: 0.8722 (p) REVERT: BI 158 GLU cc_start: 0.9170 (OUTLIER) cc_final: 0.8765 (pm20) REVERT: BJ 39 GLU cc_start: 0.7598 (tm-30) cc_final: 0.7091 (tm-30) REVERT: BJ 43 GLN cc_start: 0.8653 (mp10) cc_final: 0.7915 (mp10) REVERT: BJ 83 ILE cc_start: 0.9331 (OUTLIER) cc_final: 0.9121 (mt) REVERT: BJ 105 TYR cc_start: 0.8523 (OUTLIER) cc_final: 0.8013 (t80) REVERT: BJ 121 GLU cc_start: 0.8712 (OUTLIER) cc_final: 0.8471 (tp30) REVERT: BJ 127 LYS cc_start: 0.9351 (tmmt) cc_final: 0.8854 (pttm) REVERT: BJ 192 SER cc_start: 0.8810 (m) cc_final: 0.8199 (t) REVERT: BM 32 LEU cc_start: 0.9306 (OUTLIER) cc_final: 0.9025 (mt) REVERT: BM 60 ASP cc_start: 0.7494 (t70) cc_final: 0.7127 (t70) REVERT: BM 96 VAL cc_start: 0.9002 (OUTLIER) cc_final: 0.8785 (p) REVERT: BM 158 GLU cc_start: 0.9298 (pp20) cc_final: 0.9026 (pp20) REVERT: BN 13 ARG cc_start: 0.7648 (OUTLIER) cc_final: 0.6859 (ptt90) REVERT: BN 77 PHE cc_start: 0.7922 (t80) cc_final: 0.7400 (t80) REVERT: BN 121 GLU cc_start: 0.9160 (mp0) cc_final: 0.8784 (mm-30) REVERT: BN 129 ILE cc_start: 0.9397 (mm) cc_final: 0.9141 (mm) REVERT: BN 192 SER cc_start: 0.7786 (m) cc_final: 0.7326 (t) REVERT: BQ 47 ASP cc_start: 0.8755 (t70) cc_final: 0.8383 (t70) REVERT: BQ 76 GLU cc_start: 0.8654 (pp20) cc_final: 0.8431 (pp20) REVERT: BQ 91 TYR cc_start: 0.8437 (t80) cc_final: 0.7848 (t80) REVERT: BQ 93 GLU cc_start: 0.8105 (tt0) cc_final: 0.7567 (tm-30) REVERT: BQ 159 ASP cc_start: 0.9540 (p0) cc_final: 0.9305 (p0) REVERT: BR 13 ARG cc_start: 0.7748 (mtm110) cc_final: 0.7197 (ptt90) REVERT: BR 50 LYS cc_start: 0.9143 (OUTLIER) cc_final: 0.8915 (tppt) REVERT: BR 81 GLN cc_start: 0.8522 (pp30) cc_final: 0.8064 (pm20) REVERT: BR 144 GLU cc_start: 0.9313 (pp20) cc_final: 0.8743 (pp20) REVERT: BR 198 GLU cc_start: 0.8189 (mt-10) cc_final: 0.7926 (mp0) REVERT: BU 10 GLN cc_start: 0.8168 (tm-30) cc_final: 0.7854 (tm-30) REVERT: BU 62 GLN cc_start: 0.8128 (mm110) cc_final: 0.7927 (mm-40) REVERT: BU 85 GLN cc_start: 0.8468 (mt0) cc_final: 0.7889 (mt0) REVERT: BU 89 MET cc_start: 0.8629 (mtm) cc_final: 0.8371 (mtm) REVERT: BU 102 ASP cc_start: 0.7851 (p0) cc_final: 0.7472 (p0) REVERT: BU 113 ASP cc_start: 0.9028 (t0) cc_final: 0.7933 (t0) REVERT: BU 152 LYS cc_start: 0.9451 (pttm) cc_final: 0.9228 (ptpp) REVERT: BU 158 GLU cc_start: 0.9230 (OUTLIER) cc_final: 0.8988 (pm20) REVERT: BV 13 ARG cc_start: 0.7113 (mtm-85) cc_final: 0.6888 (mtm-85) REVERT: BV 102 TYR cc_start: 0.9245 (t80) cc_final: 0.9020 (t80) REVERT: BV 147 VAL cc_start: 0.9543 (p) cc_final: 0.9338 (m) outliers start: 731 outliers final: 533 residues processed: 3029 average time/residue: 0.8479 time to fit residues: 4481.4171 Evaluate side-chains 3123 residues out of total 8850 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 586 poor density : 2537 time to evaluate : 7.843 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 31 VAL Chi-restraints excluded: chain D residue 54 THR Chi-restraints excluded: chain D residue 70 VAL Chi-restraints excluded: chain D residue 83 THR Chi-restraints excluded: chain D residue 85 GLN Chi-restraints excluded: chain D residue 91 TYR Chi-restraints excluded: chain D residue 100 ILE Chi-restraints excluded: chain D residue 119 LEU Chi-restraints excluded: chain D residue 120 MET Chi-restraints excluded: chain D residue 158 GLU Chi-restraints excluded: chain E residue 70 SER Chi-restraints excluded: chain E residue 100 PHE Chi-restraints excluded: chain E residue 105 TYR Chi-restraints excluded: chain E residue 113 ASN Chi-restraints excluded: chain E residue 124 ASN Chi-restraints excluded: chain E residue 129 ILE Chi-restraints excluded: chain E residue 140 THR Chi-restraints excluded: chain E residue 148 ILE Chi-restraints excluded: chain E residue 155 VAL Chi-restraints excluded: chain E residue 168 ILE Chi-restraints excluded: chain E residue 169 ILE Chi-restraints excluded: chain E residue 180 HIS Chi-restraints excluded: chain H residue 8 LEU Chi-restraints excluded: chain H residue 22 THR Chi-restraints excluded: chain H residue 31 VAL Chi-restraints excluded: chain H residue 46 ILE Chi-restraints excluded: chain H residue 54 THR Chi-restraints excluded: chain H residue 74 VAL Chi-restraints excluded: chain H residue 80 ILE Chi-restraints excluded: chain H residue 96 VAL Chi-restraints excluded: chain H residue 109 THR Chi-restraints excluded: chain H residue 117 TYR Chi-restraints excluded: chain H residue 120 MET Chi-restraints excluded: chain H residue 137 VAL Chi-restraints excluded: chain H residue 149 ASP Chi-restraints excluded: chain H residue 158 GLU Chi-restraints excluded: chain I residue 14 ASN Chi-restraints excluded: chain I residue 127 LYS Chi-restraints excluded: chain I residue 140 THR Chi-restraints excluded: chain I residue 184 THR Chi-restraints excluded: chain L residue 27 THR Chi-restraints excluded: chain L residue 44 LYS Chi-restraints excluded: chain L residue 46 ILE Chi-restraints excluded: chain L residue 54 THR Chi-restraints excluded: chain L residue 70 VAL Chi-restraints excluded: chain L residue 88 LEU Chi-restraints excluded: chain L residue 95 VAL Chi-restraints excluded: chain L residue 96 VAL Chi-restraints excluded: chain L residue 116 LEU Chi-restraints excluded: chain L residue 117 TYR Chi-restraints excluded: chain L residue 121 GLN Chi-restraints excluded: chain L residue 137 VAL Chi-restraints excluded: chain L residue 147 THR Chi-restraints excluded: chain L residue 151 SER Chi-restraints excluded: chain L residue 154 LEU Chi-restraints excluded: chain L residue 155 THR Chi-restraints excluded: chain M residue 63 LEU Chi-restraints excluded: chain M residue 70 SER Chi-restraints excluded: chain M residue 82 ILE Chi-restraints excluded: chain M residue 140 THR Chi-restraints excluded: chain M residue 146 ASN Chi-restraints excluded: chain M residue 184 THR Chi-restraints excluded: chain M residue 187 PHE Chi-restraints excluded: chain P residue 8 LEU Chi-restraints excluded: chain P residue 42 VAL Chi-restraints excluded: chain P residue 54 THR Chi-restraints excluded: chain P residue 70 VAL Chi-restraints excluded: chain P residue 91 TYR Chi-restraints excluded: chain Q residue 14 ASN Chi-restraints excluded: chain Q residue 57 THR Chi-restraints excluded: chain Q residue 61 ASN Chi-restraints excluded: chain Q residue 63 LEU Chi-restraints excluded: chain Q residue 65 THR Chi-restraints excluded: chain Q residue 118 ILE Chi-restraints excluded: chain Q residue 146 ASN Chi-restraints excluded: chain Q residue 152 ASP Chi-restraints excluded: chain Q residue 181 TYR Chi-restraints excluded: chain Q residue 197 LEU Chi-restraints excluded: chain T residue 28 THR Chi-restraints excluded: chain T residue 32 LEU Chi-restraints excluded: chain T residue 41 TRP Chi-restraints excluded: chain T residue 42 VAL Chi-restraints excluded: chain T residue 47 ASP Chi-restraints excluded: chain T residue 66 LEU Chi-restraints excluded: chain T residue 70 VAL Chi-restraints excluded: chain T residue 120 MET Chi-restraints excluded: chain T residue 137 VAL Chi-restraints excluded: chain T residue 162 LEU Chi-restraints excluded: chain U residue 14 ASN Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain U residue 82 ILE Chi-restraints excluded: chain U residue 118 ILE Chi-restraints excluded: chain U residue 140 THR Chi-restraints excluded: chain U residue 177 THR Chi-restraints excluded: chain U residue 187 PHE Chi-restraints excluded: chain U residue 197 LEU Chi-restraints excluded: chain X residue 100 ILE Chi-restraints excluded: chain X residue 120 MET Chi-restraints excluded: chain X residue 137 VAL Chi-restraints excluded: chain X residue 148 VAL Chi-restraints excluded: chain X residue 158 GLU Chi-restraints excluded: chain Y residue 14 ASN Chi-restraints excluded: chain Y residue 35 ASP Chi-restraints excluded: chain Y residue 66 THR Chi-restraints excluded: chain Y residue 83 ILE Chi-restraints excluded: chain Y residue 146 ASN Chi-restraints excluded: chain Y residue 170 LEU Chi-restraints excluded: chain Y residue 178 THR Chi-restraints excluded: chain Y residue 187 PHE Chi-restraints excluded: chain 3 residue 22 THR Chi-restraints excluded: chain 3 residue 32 LEU Chi-restraints excluded: chain 3 residue 41 TRP Chi-restraints excluded: chain 3 residue 47 ASP Chi-restraints excluded: chain 3 residue 50 SER Chi-restraints excluded: chain 3 residue 59 SER Chi-restraints excluded: chain 3 residue 96 VAL Chi-restraints excluded: chain 3 residue 101 LEU Chi-restraints excluded: chain 3 residue 117 TYR Chi-restraints excluded: chain 3 residue 120 MET Chi-restraints excluded: chain 3 residue 141 LYS Chi-restraints excluded: chain 3 residue 157 ILE Chi-restraints excluded: chain 4 residue 24 LEU Chi-restraints excluded: chain 4 residue 47 ASN Chi-restraints excluded: chain 4 residue 67 LEU Chi-restraints excluded: chain 4 residue 83 ILE Chi-restraints excluded: chain 4 residue 113 ASN Chi-restraints excluded: chain 4 residue 136 GLU Chi-restraints excluded: chain 7 residue 10 GLN Chi-restraints excluded: chain 7 residue 28 THR Chi-restraints excluded: chain 7 residue 42 VAL Chi-restraints excluded: chain 7 residue 46 ILE Chi-restraints excluded: chain 7 residue 50 SER Chi-restraints excluded: chain 7 residue 54 THR Chi-restraints excluded: chain 7 residue 66 LEU Chi-restraints excluded: chain 7 residue 100 ILE Chi-restraints excluded: chain 7 residue 106 GLU Chi-restraints excluded: chain 7 residue 147 THR Chi-restraints excluded: chain 7 residue 152 LYS Chi-restraints excluded: chain 7 residue 161 LEU Chi-restraints excluded: chain 8 residue 13 ARG Chi-restraints excluded: chain 8 residue 14 ASN Chi-restraints excluded: chain 8 residue 79 LEU Chi-restraints excluded: chain 8 residue 81 GLN Chi-restraints excluded: chain 8 residue 113 ASN Chi-restraints excluded: chain 8 residue 140 THR Chi-restraints excluded: chain 8 residue 195 SER Chi-restraints excluded: chain c residue 8 LEU Chi-restraints excluded: chain c residue 28 THR Chi-restraints excluded: chain c residue 47 ASP Chi-restraints excluded: chain c residue 54 THR Chi-restraints excluded: chain c residue 66 LEU Chi-restraints excluded: chain c residue 73 GLN Chi-restraints excluded: chain c residue 85 GLN Chi-restraints excluded: chain c residue 100 ILE Chi-restraints excluded: chain c residue 101 LEU Chi-restraints excluded: chain c residue 110 GLN Chi-restraints excluded: chain c residue 134 TYR Chi-restraints excluded: chain c residue 148 VAL Chi-restraints excluded: chain c residue 153 VAL Chi-restraints excluded: chain d residue 14 ASN Chi-restraints excluded: chain d residue 29 VAL Chi-restraints excluded: chain d residue 63 LEU Chi-restraints excluded: chain d residue 66 THR Chi-restraints excluded: chain d residue 187 PHE Chi-restraints excluded: chain g residue 8 LEU Chi-restraints excluded: chain g residue 28 THR Chi-restraints excluded: chain g residue 66 LEU Chi-restraints excluded: chain g residue 74 VAL Chi-restraints excluded: chain g residue 85 GLN Chi-restraints excluded: chain g residue 100 ILE Chi-restraints excluded: chain g residue 101 LEU Chi-restraints excluded: chain g residue 146 HIS Chi-restraints excluded: chain h residue 70 SER Chi-restraints excluded: chain h residue 157 LYS Chi-restraints excluded: chain h residue 175 ILE Chi-restraints excluded: chain h residue 177 THR Chi-restraints excluded: chain h residue 178 THR Chi-restraints excluded: chain k residue 8 LEU Chi-restraints excluded: chain k residue 10 GLN Chi-restraints excluded: chain k residue 70 VAL Chi-restraints excluded: chain k residue 88 LEU Chi-restraints excluded: chain k residue 100 ILE Chi-restraints excluded: chain k residue 101 LEU Chi-restraints excluded: chain k residue 109 THR Chi-restraints excluded: chain k residue 110 GLN Chi-restraints excluded: chain k residue 117 TYR Chi-restraints excluded: chain k residue 120 MET Chi-restraints excluded: chain k residue 137 VAL Chi-restraints excluded: chain k residue 146 HIS Chi-restraints excluded: chain l residue 24 LEU Chi-restraints excluded: chain l residue 29 VAL Chi-restraints excluded: chain l residue 87 ILE Chi-restraints excluded: chain l residue 119 LEU Chi-restraints excluded: chain l residue 146 ASN Chi-restraints excluded: chain l residue 168 ILE Chi-restraints excluded: chain l residue 175 ILE Chi-restraints excluded: chain l residue 177 THR Chi-restraints excluded: chain l residue 187 PHE Chi-restraints excluded: chain l residue 195 SER Chi-restraints excluded: chain o residue 8 LEU Chi-restraints excluded: chain o residue 9 SER Chi-restraints excluded: chain o residue 36 VAL Chi-restraints excluded: chain o residue 42 VAL Chi-restraints excluded: chain o residue 54 THR Chi-restraints excluded: chain o residue 64 SER Chi-restraints excluded: chain o residue 87 LEU Chi-restraints excluded: chain o residue 88 LEU Chi-restraints excluded: chain o residue 96 VAL Chi-restraints excluded: chain o residue 149 ASP Chi-restraints excluded: chain p residue 14 ASN Chi-restraints excluded: chain p residue 29 VAL Chi-restraints excluded: chain p residue 67 LEU Chi-restraints excluded: chain p residue 105 TYR Chi-restraints excluded: chain p residue 113 ASN Chi-restraints excluded: chain p residue 116 LYS Chi-restraints excluded: chain p residue 124 ASN Chi-restraints excluded: chain p residue 136 GLU Chi-restraints excluded: chain p residue 147 VAL Chi-restraints excluded: chain p residue 163 ASN Chi-restraints excluded: chain p residue 175 ILE Chi-restraints excluded: chain p residue 178 THR Chi-restraints excluded: chain s residue 9 SER Chi-restraints excluded: chain s residue 32 LEU Chi-restraints excluded: chain s residue 42 VAL Chi-restraints excluded: chain s residue 88 LEU Chi-restraints excluded: chain s residue 96 VAL Chi-restraints excluded: chain s residue 100 ILE Chi-restraints excluded: chain s residue 101 LEU Chi-restraints excluded: chain s residue 116 LEU Chi-restraints excluded: chain s residue 137 VAL Chi-restraints excluded: chain s residue 148 VAL Chi-restraints excluded: chain s residue 157 ILE Chi-restraints excluded: chain s residue 162 LEU Chi-restraints excluded: chain t residue 14 ASN Chi-restraints excluded: chain t residue 24 LEU Chi-restraints excluded: chain t residue 29 VAL Chi-restraints excluded: chain t residue 67 LEU Chi-restraints excluded: chain t residue 81 GLN Chi-restraints excluded: chain t residue 105 TYR Chi-restraints excluded: chain t residue 113 ASN Chi-restraints excluded: chain t residue 124 ASN Chi-restraints excluded: chain t residue 130 VAL Chi-restraints excluded: chain t residue 140 THR Chi-restraints excluded: chain t residue 142 LEU Chi-restraints excluded: chain t residue 153 ASP Chi-restraints excluded: chain t residue 163 ASN Chi-restraints excluded: chain t residue 175 ILE Chi-restraints excluded: chain t residue 177 THR Chi-restraints excluded: chain t residue 194 TYR Chi-restraints excluded: chain w residue 32 LEU Chi-restraints excluded: chain w residue 42 VAL Chi-restraints excluded: chain w residue 54 THR Chi-restraints excluded: chain w residue 83 THR Chi-restraints excluded: chain w residue 88 LEU Chi-restraints excluded: chain w residue 100 ILE Chi-restraints excluded: chain w residue 108 LEU Chi-restraints excluded: chain w residue 116 LEU Chi-restraints excluded: chain w residue 145 THR Chi-restraints excluded: chain w residue 158 GLU Chi-restraints excluded: chain x residue 14 ASN Chi-restraints excluded: chain x residue 27 ILE Chi-restraints excluded: chain x residue 35 ASP Chi-restraints excluded: chain x residue 62 GLN Chi-restraints excluded: chain x residue 63 LEU Chi-restraints excluded: chain x residue 79 LEU Chi-restraints excluded: chain x residue 105 TYR Chi-restraints excluded: chain x residue 133 VAL Chi-restraints excluded: chain x residue 140 THR Chi-restraints excluded: chain x residue 148 ILE Chi-restraints excluded: chain x residue 155 VAL Chi-restraints excluded: chain x residue 178 THR Chi-restraints excluded: chain x residue 187 PHE Chi-restraints excluded: chain x residue 192 SER Chi-restraints excluded: chain x residue 197 LEU Chi-restraints excluded: chain AA residue 28 THR Chi-restraints excluded: chain AA residue 32 LEU Chi-restraints excluded: chain AA residue 46 ILE Chi-restraints excluded: chain AA residue 47 ASP Chi-restraints excluded: chain AA residue 54 THR Chi-restraints excluded: chain AA residue 60 ASP Chi-restraints excluded: chain AA residue 66 LEU Chi-restraints excluded: chain AA residue 70 VAL Chi-restraints excluded: chain AA residue 83 THR Chi-restraints excluded: chain AA residue 85 GLN Chi-restraints excluded: chain AA residue 110 GLN Chi-restraints excluded: chain AA residue 116 LEU Chi-restraints excluded: chain AB residue 27 ILE Chi-restraints excluded: chain AB residue 83 ILE Chi-restraints excluded: chain AB residue 87 ILE Chi-restraints excluded: chain AB residue 113 ASN Chi-restraints excluded: chain AB residue 133 VAL Chi-restraints excluded: chain AB residue 136 GLU Chi-restraints excluded: chain AB residue 140 THR Chi-restraints excluded: chain AB residue 142 LEU Chi-restraints excluded: chain AB residue 175 ILE Chi-restraints excluded: chain AB residue 177 THR Chi-restraints excluded: chain AB residue 184 THR Chi-restraints excluded: chain AB residue 187 PHE Chi-restraints excluded: chain A residue 28 THR Chi-restraints excluded: chain A residue 42 VAL Chi-restraints excluded: chain A residue 47 ASP Chi-restraints excluded: chain A residue 66 LEU Chi-restraints excluded: chain A residue 91 TYR Chi-restraints excluded: chain A residue 101 LEU Chi-restraints excluded: chain A residue 102 ASP Chi-restraints excluded: chain A residue 120 MET Chi-restraints excluded: chain A residue 137 VAL Chi-restraints excluded: chain A residue 153 VAL Chi-restraints excluded: chain a residue 14 ASN Chi-restraints excluded: chain a residue 16 THR Chi-restraints excluded: chain a residue 35 ASP Chi-restraints excluded: chain a residue 83 ILE Chi-restraints excluded: chain a residue 87 ILE Chi-restraints excluded: chain a residue 140 THR Chi-restraints excluded: chain a residue 158 ASN Chi-restraints excluded: chain a residue 177 THR Chi-restraints excluded: chain a residue 178 THR Chi-restraints excluded: chain a residue 180 HIS Chi-restraints excluded: chain AE residue 36 VAL Chi-restraints excluded: chain AE residue 64 SER Chi-restraints excluded: chain AE residue 66 LEU Chi-restraints excluded: chain AE residue 73 GLN Chi-restraints excluded: chain AE residue 85 GLN Chi-restraints excluded: chain AE residue 87 LEU Chi-restraints excluded: chain AE residue 96 VAL Chi-restraints excluded: chain AE residue 101 LEU Chi-restraints excluded: chain AE residue 120 MET Chi-restraints excluded: chain AE residue 137 VAL Chi-restraints excluded: chain AE residue 145 THR Chi-restraints excluded: chain AE residue 147 THR Chi-restraints excluded: chain AE residue 153 VAL Chi-restraints excluded: chain AE residue 158 GLU Chi-restraints excluded: chain AF residue 14 ASN Chi-restraints excluded: chain AF residue 30 ASN Chi-restraints excluded: chain AF residue 83 ILE Chi-restraints excluded: chain AF residue 97 THR Chi-restraints excluded: chain AF residue 122 THR Chi-restraints excluded: chain AF residue 184 THR Chi-restraints excluded: chain AI residue 42 VAL Chi-restraints excluded: chain AI residue 46 ILE Chi-restraints excluded: chain AI residue 54 THR Chi-restraints excluded: chain AI residue 58 ILE Chi-restraints excluded: chain AI residue 83 THR Chi-restraints excluded: chain AI residue 109 THR Chi-restraints excluded: chain AI residue 158 GLU Chi-restraints excluded: chain AJ residue 29 VAL Chi-restraints excluded: chain AJ residue 46 SER Chi-restraints excluded: chain AJ residue 83 ILE Chi-restraints excluded: chain AJ residue 97 THR Chi-restraints excluded: chain AJ residue 187 PHE Chi-restraints excluded: chain AM residue 8 LEU Chi-restraints excluded: chain AM residue 28 THR Chi-restraints excluded: chain AM residue 54 THR Chi-restraints excluded: chain AM residue 70 VAL Chi-restraints excluded: chain AM residue 91 TYR Chi-restraints excluded: chain AM residue 95 VAL Chi-restraints excluded: chain AM residue 100 ILE Chi-restraints excluded: chain AM residue 145 THR Chi-restraints excluded: chain AN residue 35 ASP Chi-restraints excluded: chain AN residue 82 ILE Chi-restraints excluded: chain AN residue 83 ILE Chi-restraints excluded: chain AN residue 122 THR Chi-restraints excluded: chain AN residue 195 SER Chi-restraints excluded: chain AQ residue 8 LEU Chi-restraints excluded: chain AQ residue 28 THR Chi-restraints excluded: chain AQ residue 70 VAL Chi-restraints excluded: chain AQ residue 91 TYR Chi-restraints excluded: chain AQ residue 95 VAL Chi-restraints excluded: chain AQ residue 158 GLU Chi-restraints excluded: chain AR residue 29 VAL Chi-restraints excluded: chain AR residue 69 SER Chi-restraints excluded: chain AR residue 113 ASN Chi-restraints excluded: chain AR residue 146 ASN Chi-restraints excluded: chain AR residue 153 ASP Chi-restraints excluded: chain AR residue 175 ILE Chi-restraints excluded: chain AR residue 177 THR Chi-restraints excluded: chain AR residue 178 THR Chi-restraints excluded: chain AR residue 187 PHE Chi-restraints excluded: chain AU residue 9 SER Chi-restraints excluded: chain AU residue 39 ASN Chi-restraints excluded: chain AU residue 46 ILE Chi-restraints excluded: chain AU residue 88 LEU Chi-restraints excluded: chain AU residue 100 ILE Chi-restraints excluded: chain AU residue 120 MET Chi-restraints excluded: chain AU residue 146 HIS Chi-restraints excluded: chain AV residue 14 ASN Chi-restraints excluded: chain AV residue 29 VAL Chi-restraints excluded: chain AV residue 30 ASN Chi-restraints excluded: chain AV residue 42 GLU Chi-restraints excluded: chain AV residue 66 THR Chi-restraints excluded: chain AV residue 83 ILE Chi-restraints excluded: chain AV residue 142 LEU Chi-restraints excluded: chain AV residue 147 VAL Chi-restraints excluded: chain AV residue 178 THR Chi-restraints excluded: chain AV residue 180 HIS Chi-restraints excluded: chain AV residue 184 THR Chi-restraints excluded: chain AV residue 187 PHE Chi-restraints excluded: chain AY residue 25 VAL Chi-restraints excluded: chain AY residue 28 THR Chi-restraints excluded: chain AY residue 32 LEU Chi-restraints excluded: chain AY residue 46 ILE Chi-restraints excluded: chain AY residue 54 THR Chi-restraints excluded: chain AY residue 91 TYR Chi-restraints excluded: chain AY residue 114 ASN Chi-restraints excluded: chain AY residue 120 MET Chi-restraints excluded: chain AY residue 137 VAL Chi-restraints excluded: chain AY residue 139 ILE Chi-restraints excluded: chain AY residue 145 THR Chi-restraints excluded: chain AY residue 161 LEU Chi-restraints excluded: chain AZ residue 14 ASN Chi-restraints excluded: chain AZ residue 30 ASN Chi-restraints excluded: chain AZ residue 65 THR Chi-restraints excluded: chain AZ residue 79 LEU Chi-restraints excluded: chain AZ residue 83 ILE Chi-restraints excluded: chain AZ residue 105 TYR Chi-restraints excluded: chain AZ residue 113 ASN Chi-restraints excluded: chain AZ residue 122 THR Chi-restraints excluded: chain AZ residue 140 THR Chi-restraints excluded: chain AZ residue 175 ILE Chi-restraints excluded: chain AZ residue 180 HIS Chi-restraints excluded: chain AZ residue 184 THR Chi-restraints excluded: chain AZ residue 197 LEU Chi-restraints excluded: chain AZ residue 198 GLU Chi-restraints excluded: chain A2 residue 9 SER Chi-restraints excluded: chain A2 residue 28 THR Chi-restraints excluded: chain A2 residue 54 THR Chi-restraints excluded: chain A2 residue 100 ILE Chi-restraints excluded: chain A2 residue 109 THR Chi-restraints excluded: chain A2 residue 116 LEU Chi-restraints excluded: chain A2 residue 137 VAL Chi-restraints excluded: chain A2 residue 139 ILE Chi-restraints excluded: chain A3 residue 14 ASN Chi-restraints excluded: chain A3 residue 57 THR Chi-restraints excluded: chain A3 residue 68 THR Chi-restraints excluded: chain A3 residue 79 LEU Chi-restraints excluded: chain A3 residue 105 TYR Chi-restraints excluded: chain A3 residue 116 LYS Chi-restraints excluded: chain A3 residue 117 LYS Chi-restraints excluded: chain A3 residue 122 THR Chi-restraints excluded: chain A3 residue 137 LEU Chi-restraints excluded: chain A3 residue 140 THR Chi-restraints excluded: chain A3 residue 151 VAL Chi-restraints excluded: chain A3 residue 163 ASN Chi-restraints excluded: chain A3 residue 168 ILE Chi-restraints excluded: chain A3 residue 175 ILE Chi-restraints excluded: chain A3 residue 177 THR Chi-restraints excluded: chain A3 residue 187 PHE Chi-restraints excluded: chain A6 residue 32 LEU Chi-restraints excluded: chain A6 residue 54 THR Chi-restraints excluded: chain A6 residue 70 VAL Chi-restraints excluded: chain A6 residue 74 VAL Chi-restraints excluded: chain A6 residue 91 TYR Chi-restraints excluded: chain A6 residue 139 ILE Chi-restraints excluded: chain A6 residue 148 VAL Chi-restraints excluded: chain A7 residue 30 ASN Chi-restraints excluded: chain A7 residue 57 THR Chi-restraints excluded: chain A7 residue 66 THR Chi-restraints excluded: chain A7 residue 67 LEU Chi-restraints excluded: chain A7 residue 76 THR Chi-restraints excluded: chain A7 residue 105 TYR Chi-restraints excluded: chain A7 residue 119 LEU Chi-restraints excluded: chain A7 residue 148 ILE Chi-restraints excluded: chain A7 residue 155 VAL Chi-restraints excluded: chain A7 residue 168 ILE Chi-restraints excluded: chain A7 residue 177 THR Chi-restraints excluded: chain A7 residue 180 HIS Chi-restraints excluded: chain BA residue 47 ASP Chi-restraints excluded: chain BA residue 88 LEU Chi-restraints excluded: chain BA residue 117 TYR Chi-restraints excluded: chain BA residue 139 ILE Chi-restraints excluded: chain BB residue 27 ILE Chi-restraints excluded: chain BB residue 40 PHE Chi-restraints excluded: chain BB residue 65 THR Chi-restraints excluded: chain BB residue 83 ILE Chi-restraints excluded: chain BB residue 87 ILE Chi-restraints excluded: chain BB residue 97 THR Chi-restraints excluded: chain BB residue 105 TYR Chi-restraints excluded: chain BB residue 106 VAL Chi-restraints excluded: chain BB residue 140 THR Chi-restraints excluded: chain BB residue 175 ILE Chi-restraints excluded: chain BB residue 180 HIS Chi-restraints excluded: chain BB residue 187 PHE Chi-restraints excluded: chain BE residue 8 LEU Chi-restraints excluded: chain BE residue 46 ILE Chi-restraints excluded: chain BE residue 54 THR Chi-restraints excluded: chain BE residue 88 LEU Chi-restraints excluded: chain BE residue 91 TYR Chi-restraints excluded: chain BE residue 100 ILE Chi-restraints excluded: chain BE residue 116 LEU Chi-restraints excluded: chain BE residue 137 VAL Chi-restraints excluded: chain BE residue 145 THR Chi-restraints excluded: chain BE residue 146 HIS Chi-restraints excluded: chain BE residue 158 GLU Chi-restraints excluded: chain BE residue 162 LEU Chi-restraints excluded: chain BF residue 14 ASN Chi-restraints excluded: chain BF residue 59 ILE Chi-restraints excluded: chain BF residue 61 ASN Chi-restraints excluded: chain BF residue 62 GLN Chi-restraints excluded: chain BF residue 66 THR Chi-restraints excluded: chain BF residue 67 LEU Chi-restraints excluded: chain BF residue 82 ILE Chi-restraints excluded: chain BF residue 118 ILE Chi-restraints excluded: chain BF residue 187 PHE Chi-restraints excluded: chain BI residue 8 LEU Chi-restraints excluded: chain BI residue 31 VAL Chi-restraints excluded: chain BI residue 32 LEU Chi-restraints excluded: chain BI residue 46 ILE Chi-restraints excluded: chain BI residue 96 VAL Chi-restraints excluded: chain BI residue 100 ILE Chi-restraints excluded: chain BI residue 101 LEU Chi-restraints excluded: chain BI residue 154 LEU Chi-restraints excluded: chain BI residue 158 GLU Chi-restraints excluded: chain BJ residue 30 ASN Chi-restraints excluded: chain BJ residue 83 ILE Chi-restraints excluded: chain BJ residue 105 TYR Chi-restraints excluded: chain BJ residue 121 GLU Chi-restraints excluded: chain BJ residue 130 VAL Chi-restraints excluded: chain BJ residue 133 VAL Chi-restraints excluded: chain BJ residue 147 VAL Chi-restraints excluded: chain BJ residue 152 ASP Chi-restraints excluded: chain BJ residue 175 ILE Chi-restraints excluded: chain BJ residue 177 THR Chi-restraints excluded: chain BJ residue 178 THR Chi-restraints excluded: chain BM residue 32 LEU Chi-restraints excluded: chain BM residue 59 SER Chi-restraints excluded: chain BM residue 66 LEU Chi-restraints excluded: chain BM residue 83 THR Chi-restraints excluded: chain BM residue 96 VAL Chi-restraints excluded: chain BM residue 109 THR Chi-restraints excluded: chain BM residue 111 MET Chi-restraints excluded: chain BM residue 146 HIS Chi-restraints excluded: chain BM residue 147 THR Chi-restraints excluded: chain BM residue 156 ASP Chi-restraints excluded: chain BM residue 161 LEU Chi-restraints excluded: chain BM residue 162 LEU Chi-restraints excluded: chain BN residue 13 ARG Chi-restraints excluded: chain BN residue 14 ASN Chi-restraints excluded: chain BN residue 67 LEU Chi-restraints excluded: chain BN residue 79 LEU Chi-restraints excluded: chain BN residue 146 ASN Chi-restraints excluded: chain BN residue 153 ASP Chi-restraints excluded: chain BN residue 177 THR Chi-restraints excluded: chain BN residue 184 THR Chi-restraints excluded: chain BQ residue 9 SER Chi-restraints excluded: chain BQ residue 42 VAL Chi-restraints excluded: chain BQ residue 74 VAL Chi-restraints excluded: chain BQ residue 88 LEU Chi-restraints excluded: chain BQ residue 95 VAL Chi-restraints excluded: chain BQ residue 100 ILE Chi-restraints excluded: chain BQ residue 101 LEU Chi-restraints excluded: chain BQ residue 108 LEU Chi-restraints excluded: chain BQ residue 109 THR Chi-restraints excluded: chain BQ residue 113 ASP Chi-restraints excluded: chain BQ residue 137 VAL Chi-restraints excluded: chain BQ residue 147 THR Chi-restraints excluded: chain BR residue 14 ASN Chi-restraints excluded: chain BR residue 29 VAL Chi-restraints excluded: chain BR residue 50 LYS Chi-restraints excluded: chain BR residue 66 THR Chi-restraints excluded: chain BR residue 82 ILE Chi-restraints excluded: chain BR residue 96 GLU Chi-restraints excluded: chain BR residue 113 ASN Chi-restraints excluded: chain BR residue 126 LEU Chi-restraints excluded: chain BR residue 184 THR Chi-restraints excluded: chain BU residue 8 LEU Chi-restraints excluded: chain BU residue 25 VAL Chi-restraints excluded: chain BU residue 46 ILE Chi-restraints excluded: chain BU residue 47 ASP Chi-restraints excluded: chain BU residue 66 LEU Chi-restraints excluded: chain BU residue 95 VAL Chi-restraints excluded: chain BU residue 116 LEU Chi-restraints excluded: chain BU residue 120 MET Chi-restraints excluded: chain BU residue 134 TYR Chi-restraints excluded: chain BU residue 137 VAL Chi-restraints excluded: chain BU residue 139 ILE Chi-restraints excluded: chain BU residue 147 THR Chi-restraints excluded: chain BU residue 158 GLU Chi-restraints excluded: chain BV residue 14 ASN Chi-restraints excluded: chain BV residue 32 MET Chi-restraints excluded: chain BV residue 66 THR Chi-restraints excluded: chain BV residue 82 ILE Chi-restraints excluded: chain BV residue 96 GLU Chi-restraints excluded: chain BV residue 97 THR Chi-restraints excluded: chain BV residue 113 ASN Chi-restraints excluded: chain BV residue 187 PHE Chi-restraints excluded: chain BV residue 197 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1080 random chunks: chunk 1007 optimal weight: 10.0000 chunk 117 optimal weight: 4.9990 chunk 595 optimal weight: 3.9990 chunk 763 optimal weight: 1.9990 chunk 591 optimal weight: 7.9990 chunk 879 optimal weight: 20.0000 chunk 583 optimal weight: 6.9990 chunk 1040 optimal weight: 5.9990 chunk 651 optimal weight: 0.9990 chunk 634 optimal weight: 1.9990 chunk 480 optimal weight: 4.9990 overall best weight: 2.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 52 GLN ** I 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 24 ASN L 114 ASN M 47 ASN ** P 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 180 HIS ** T 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 110 GLN U 30 ASN ** U 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 30 HIS 3 114 ASN ** 4 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 30 HIS 8 60 HIS ** 8 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 69 GLN ** o 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 10 GLN w 121 GLN x 84 ASN AA 98 ASN A 30 HIS ** A 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AF 158 ASN AI 30 HIS AI 110 GLN AI 121 GLN AJ 81 GLN AM 10 GLN AM 62 GLN ** AN 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AQ 52 GLN ** AU 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AU 121 GLN AV 30 ASN ** AY 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AY 110 GLN ** AY 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A2 30 HIS ** A6 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A6 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A7 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A7 180 HIS BE 85 GLN ** BE 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BJ 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BN 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BN 124 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BQ 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BQ 24 ASN ** BR 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BR 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BU 24 ASN Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8530 moved from start: 0.5593 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.046 101280 Z= 0.246 Angle : 0.722 10.426 140310 Z= 0.385 Chirality : 0.040 0.205 15780 Planarity : 0.004 0.055 15240 Dihedral : 17.641 89.466 20040 Min Nonbonded Distance : 2.076 Molprobity Statistics. All-atom Clashscore : 13.09 Ramachandran Plot: Outliers : 0.50 % Allowed : 7.14 % Favored : 92.36 % Rotamer: Outliers : 6.78 % Allowed : 28.73 % Favored : 64.49 % 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 (0.08), residues: 10380 helix: 0.57 (0.07), residues: 5970 sheet: 0.20 (0.24), residues: 360 loop : -1.85 (0.10), residues: 4050 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.001 TRPAQ 41 HIS 0.007 0.001 HISAN 180 PHE 0.034 0.002 PHEBF 77 TYR 0.032 0.001 TYRAM 91 ARG 0.009 0.001 ARGAB 156 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20760 Ramachandran restraints generated. 10380 Oldfield, 0 Emsley, 10380 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20760 Ramachandran restraints generated. 10380 Oldfield, 0 Emsley, 10380 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3427 residues out of total 8850 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 588 poor density : 2839 time to evaluate : 7.923 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 52 GLN cc_start: 0.8866 (mm-40) cc_final: 0.7581 (tt0) REVERT: D 85 GLN cc_start: 0.9139 (OUTLIER) cc_final: 0.8727 (mt0) REVERT: D 110 GLN cc_start: 0.8837 (mm-40) cc_final: 0.8548 (tp40) REVERT: D 123 MET cc_start: 0.7797 (tmm) cc_final: 0.7417 (ttt) REVERT: D 152 LYS cc_start: 0.9321 (ptmm) cc_final: 0.8910 (pptt) REVERT: D 154 LEU cc_start: 0.9386 (mt) cc_final: 0.9038 (mt) REVERT: D 158 GLU cc_start: 0.9614 (OUTLIER) cc_final: 0.9366 (pm20) REVERT: E 77 PHE cc_start: 0.8860 (t80) cc_final: 0.6992 (m-10) REVERT: E 105 TYR cc_start: 0.7873 (OUTLIER) cc_final: 0.6493 (t80) REVERT: H 110 GLN cc_start: 0.9008 (mm-40) cc_final: 0.8677 (pt0) REVERT: H 121 GLN cc_start: 0.9251 (mm-40) cc_final: 0.9035 (mm110) REVERT: H 123 MET cc_start: 0.7947 (tmm) cc_final: 0.7194 (ttt) REVERT: H 158 GLU cc_start: 0.9356 (pm20) cc_final: 0.8984 (pm20) REVERT: I 32 MET cc_start: 0.7895 (mtt) cc_final: 0.7645 (mtp) REVERT: I 54 ASN cc_start: 0.8164 (m110) cc_final: 0.7922 (m110) REVERT: I 104 LYS cc_start: 0.9022 (tmtt) cc_final: 0.8610 (tmmt) REVERT: I 117 LYS cc_start: 0.8960 (mtmm) cc_final: 0.8465 (mptt) REVERT: I 127 LYS cc_start: 0.9009 (OUTLIER) cc_final: 0.8663 (ttmt) REVERT: L 85 GLN cc_start: 0.8037 (OUTLIER) cc_final: 0.7381 (mt0) REVERT: L 121 GLN cc_start: 0.9127 (OUTLIER) cc_final: 0.8854 (mm110) REVERT: L 123 MET cc_start: 0.8961 (tmm) cc_final: 0.8525 (tmm) REVERT: M 43 GLN cc_start: 0.8576 (mp10) cc_final: 0.8337 (mp10) REVERT: M 63 LEU cc_start: 0.8970 (OUTLIER) cc_final: 0.8179 (tt) REVERT: M 77 PHE cc_start: 0.8500 (t80) cc_final: 0.8013 (t80) REVERT: P 47 ASP cc_start: 0.7965 (t70) cc_final: 0.7732 (t70) REVERT: P 60 ASP cc_start: 0.8293 (t0) cc_final: 0.7691 (t70) REVERT: P 91 TYR cc_start: 0.8757 (OUTLIER) cc_final: 0.7594 (t80) REVERT: P 95 VAL cc_start: 0.8905 (t) cc_final: 0.8532 (p) REVERT: P 121 GLN cc_start: 0.8401 (tp40) cc_final: 0.8059 (tt0) REVERT: P 142 ASP cc_start: 0.9305 (p0) cc_final: 0.8745 (p0) REVERT: P 146 HIS cc_start: 0.8072 (p-80) cc_final: 0.7867 (p-80) REVERT: P 159 ASP cc_start: 0.9160 (p0) cc_final: 0.8895 (p0) REVERT: Q 10 PHE cc_start: 0.9065 (m-80) cc_final: 0.8838 (m-10) REVERT: Q 61 ASN cc_start: 0.8767 (OUTLIER) cc_final: 0.8567 (t0) REVERT: Q 119 LEU cc_start: 0.9413 (OUTLIER) cc_final: 0.9113 (tt) REVERT: Q 127 LYS cc_start: 0.9291 (tmmt) cc_final: 0.9079 (ttpp) REVERT: T 20 ARG cc_start: 0.8949 (mmp80) cc_final: 0.8718 (mmp80) REVERT: T 47 ASP cc_start: 0.9282 (OUTLIER) cc_final: 0.8901 (t0) REVERT: T 93 GLU cc_start: 0.7664 (tt0) cc_final: 0.7020 (tm-30) REVERT: T 146 HIS cc_start: 0.8173 (p-80) cc_final: 0.7879 (p-80) REVERT: T 161 LEU cc_start: 0.9464 (mm) cc_final: 0.9147 (mm) REVERT: U 43 GLN cc_start: 0.8442 (mp10) cc_final: 0.7717 (mp10) REVERT: X 23 MET cc_start: 0.8516 (ttp) cc_final: 0.7894 (ttp) REVERT: X 93 GLU cc_start: 0.7662 (tt0) cc_final: 0.6530 (tm-30) REVERT: X 123 MET cc_start: 0.9027 (tmm) cc_final: 0.8516 (tmm) REVERT: X 134 TYR cc_start: 0.8288 (m-10) cc_final: 0.8050 (m-80) REVERT: X 142 ASP cc_start: 0.9206 (p0) cc_final: 0.8847 (p0) REVERT: X 152 LYS cc_start: 0.8649 (ptpp) cc_final: 0.8224 (ptmm) REVERT: X 156 ASP cc_start: 0.8994 (m-30) cc_final: 0.8253 (m-30) REVERT: X 159 ASP cc_start: 0.9190 (p0) cc_final: 0.8940 (p0) REVERT: X 163 LYS cc_start: 0.9020 (ptpp) cc_final: 0.8617 (ptpp) REVERT: Y 54 ASN cc_start: 0.8271 (m110) cc_final: 0.7920 (m110) REVERT: Y 187 PHE cc_start: 0.7805 (OUTLIER) cc_final: 0.7450 (t80) REVERT: 3 69 GLN cc_start: 0.8991 (tp-100) cc_final: 0.8640 (tt0) REVERT: 3 98 ASN cc_start: 0.9368 (m-40) cc_final: 0.8707 (m-40) REVERT: 3 142 ASP cc_start: 0.9304 (p0) cc_final: 0.8725 (p0) REVERT: 3 152 LYS cc_start: 0.9433 (mmtp) cc_final: 0.9204 (mmmt) REVERT: 3 164 ARG cc_start: 0.8443 (tpt90) cc_final: 0.8129 (tpt90) REVERT: 4 10 PHE cc_start: 0.9137 (m-80) cc_final: 0.8897 (m-80) REVERT: 4 96 GLU cc_start: 0.9179 (mp0) cc_final: 0.8532 (mp0) REVERT: 4 127 LYS cc_start: 0.9118 (tmmt) cc_final: 0.8636 (ttpp) REVERT: 4 168 ILE cc_start: 0.8839 (tt) cc_final: 0.8587 (tp) REVERT: 7 23 MET cc_start: 0.8666 (mmm) cc_final: 0.8454 (mmm) REVERT: 7 48 LYS cc_start: 0.9158 (tppt) cc_final: 0.8618 (tppt) REVERT: 7 50 SER cc_start: 0.9244 (OUTLIER) cc_final: 0.8739 (p) REVERT: 7 93 GLU cc_start: 0.7827 (tm-30) cc_final: 0.7246 (tm-30) REVERT: 7 106 GLU cc_start: 0.7976 (OUTLIER) cc_final: 0.7715 (mp0) REVERT: 7 120 MET cc_start: 0.9042 (mpp) cc_final: 0.8463 (mpp) REVERT: 7 135 ILE cc_start: 0.9103 (mp) cc_final: 0.8626 (tp) REVERT: 8 15 ASP cc_start: 0.9139 (p0) cc_final: 0.8838 (p0) REVERT: 8 38 LYS cc_start: 0.8929 (tptm) cc_final: 0.8442 (tptm) REVERT: 8 79 LEU cc_start: 0.9524 (OUTLIER) cc_final: 0.9321 (tt) REVERT: 8 116 LYS cc_start: 0.9059 (mttp) cc_final: 0.8811 (mtmm) REVERT: 8 121 GLU cc_start: 0.8967 (tp30) cc_final: 0.8767 (tp30) REVERT: 8 127 LYS cc_start: 0.9441 (tmmt) cc_final: 0.8990 (pttt) REVERT: 8 144 GLU cc_start: 0.9252 (pm20) cc_final: 0.9016 (pm20) REVERT: c 48 LYS cc_start: 0.8707 (tppt) cc_final: 0.8396 (tppt) REVERT: c 85 GLN cc_start: 0.8911 (OUTLIER) cc_final: 0.8302 (mt0) REVERT: c 106 GLU cc_start: 0.7904 (pp20) cc_final: 0.7624 (pp20) REVERT: c 135 ILE cc_start: 0.9432 (mp) cc_final: 0.9193 (tp) REVERT: d 54 ASN cc_start: 0.7522 (m110) cc_final: 0.7257 (m110) REVERT: d 100 PHE cc_start: 0.8891 (t80) cc_final: 0.8676 (t80) REVERT: d 121 GLU cc_start: 0.8657 (tp30) cc_final: 0.8409 (tp30) REVERT: d 143 ASP cc_start: 0.8230 (t70) cc_final: 0.7760 (t70) REVERT: d 152 ASP cc_start: 0.8617 (p0) cc_final: 0.8327 (p0) REVERT: g 85 GLN cc_start: 0.8787 (OUTLIER) cc_final: 0.8060 (mt0) REVERT: g 89 MET cc_start: 0.8573 (mtm) cc_final: 0.7599 (mtm) REVERT: g 91 TYR cc_start: 0.7932 (t80) cc_final: 0.7715 (t80) REVERT: g 110 GLN cc_start: 0.9053 (mm-40) cc_final: 0.8553 (mm110) REVERT: g 113 ASP cc_start: 0.9280 (t0) cc_final: 0.9067 (p0) REVERT: g 123 MET cc_start: 0.8733 (tmm) cc_final: 0.8125 (tmm) REVERT: h 54 ASN cc_start: 0.8174 (m110) cc_final: 0.7877 (m110) REVERT: k 24 ASN cc_start: 0.9148 (m-40) cc_final: 0.8251 (m-40) REVERT: k 106 GLU cc_start: 0.6196 (mp0) cc_final: 0.5801 (mp0) REVERT: k 121 GLN cc_start: 0.9058 (mm110) cc_final: 0.8818 (mm110) REVERT: l 24 LEU cc_start: 0.8972 (OUTLIER) cc_final: 0.8644 (mt) REVERT: l 62 GLN cc_start: 0.8453 (tp40) cc_final: 0.8243 (tp-100) REVERT: l 143 ASP cc_start: 0.9330 (t70) cc_final: 0.8956 (t0) REVERT: o 106 GLU cc_start: 0.8809 (tp30) cc_final: 0.8321 (tp30) REVERT: o 110 GLN cc_start: 0.9302 (mm110) cc_final: 0.8639 (mp10) REVERT: o 113 ASP cc_start: 0.9414 (t70) cc_final: 0.9167 (t0) REVERT: o 121 GLN cc_start: 0.9085 (mm-40) cc_final: 0.8682 (mm110) REVERT: p 39 GLU cc_start: 0.8704 (tp30) cc_final: 0.8239 (tp30) REVERT: p 43 GLN cc_start: 0.9001 (mp10) cc_final: 0.8575 (mp10) REVERT: p 57 THR cc_start: 0.8873 (m) cc_final: 0.8549 (p) REVERT: p 62 GLN cc_start: 0.8958 (tp40) cc_final: 0.8329 (tp-100) REVERT: p 127 LYS cc_start: 0.9249 (tmmt) cc_final: 0.8917 (ttmt) REVERT: s 41 TRP cc_start: 0.5367 (t60) cc_final: 0.5078 (t60) REVERT: s 93 GLU cc_start: 0.8041 (tt0) cc_final: 0.7627 (tm-30) REVERT: s 113 ASP cc_start: 0.8659 (m-30) cc_final: 0.8416 (m-30) REVERT: s 114 ASN cc_start: 0.9177 (m-40) cc_final: 0.8785 (m110) REVERT: s 123 MET cc_start: 0.8364 (OUTLIER) cc_final: 0.8016 (ppp) REVERT: t 13 ARG cc_start: 0.8173 (mtm-85) cc_final: 0.7867 (mtm-85) REVERT: t 39 GLU cc_start: 0.8171 (tp30) cc_final: 0.7873 (tp30) REVERT: t 43 GLN cc_start: 0.8678 (mp10) cc_final: 0.8400 (mp10) REVERT: t 127 LYS cc_start: 0.9430 (tmmt) cc_final: 0.9205 (ttpt) REVERT: w 28 THR cc_start: 0.8592 (m) cc_final: 0.8194 (m) REVERT: w 53 GLU cc_start: 0.7596 (mm-30) cc_final: 0.7247 (mm-30) REVERT: w 58 ILE cc_start: 0.9520 (tp) cc_final: 0.9300 (tp) REVERT: w 89 MET cc_start: 0.8821 (mtt) cc_final: 0.8498 (mtt) REVERT: w 93 GLU cc_start: 0.7934 (tt0) cc_final: 0.7712 (tm-30) REVERT: w 113 ASP cc_start: 0.7794 (p0) cc_final: 0.7562 (p0) REVERT: w 117 TYR cc_start: 0.8302 (OUTLIER) cc_final: 0.7999 (t80) REVERT: w 121 GLN cc_start: 0.8696 (OUTLIER) cc_final: 0.8457 (mm110) REVERT: w 142 ASP cc_start: 0.9094 (p0) cc_final: 0.8815 (p0) REVERT: w 149 ASP cc_start: 0.8768 (t0) cc_final: 0.8520 (t0) REVERT: w 152 LYS cc_start: 0.9037 (ptpp) cc_final: 0.8671 (mmmm) REVERT: w 156 ASP cc_start: 0.9126 (m-30) cc_final: 0.8768 (m-30) REVERT: w 158 GLU cc_start: 0.9018 (OUTLIER) cc_final: 0.8755 (pm20) REVERT: x 11 ASP cc_start: 0.8510 (m-30) cc_final: 0.7879 (m-30) REVERT: x 54 ASN cc_start: 0.8311 (m110) cc_final: 0.8046 (m110) REVERT: x 61 ASN cc_start: 0.8622 (t0) cc_final: 0.8268 (t0) REVERT: x 144 GLU cc_start: 0.8846 (mp0) cc_final: 0.8558 (mm-30) REVERT: x 156 ARG cc_start: 0.8264 (tmm160) cc_final: 0.7902 (tmm160) REVERT: x 157 LYS cc_start: 0.8792 (ptpp) cc_final: 0.8429 (mtmm) REVERT: x 187 PHE cc_start: 0.7949 (OUTLIER) cc_final: 0.7593 (t80) REVERT: AA 60 ASP cc_start: 0.9065 (OUTLIER) cc_final: 0.8762 (m-30) REVERT: AA 85 GLN cc_start: 0.8649 (OUTLIER) cc_final: 0.8158 (mt0) REVERT: AA 93 GLU cc_start: 0.8088 (tt0) cc_final: 0.7510 (tm-30) REVERT: AA 123 MET cc_start: 0.9080 (tmm) cc_final: 0.8667 (tmm) REVERT: AA 154 LEU cc_start: 0.8901 (tp) cc_final: 0.8447 (tt) REVERT: AA 158 GLU cc_start: 0.9241 (pm20) cc_final: 0.8954 (pm20) REVERT: AB 34 GLU cc_start: 0.8341 (pm20) cc_final: 0.7911 (pp20) REVERT: AB 54 ASN cc_start: 0.8115 (m110) cc_final: 0.7807 (m110) REVERT: AB 62 GLN cc_start: 0.8516 (mm110) cc_final: 0.8060 (mm-40) REVERT: AB 102 TYR cc_start: 0.9277 (t80) cc_final: 0.8991 (t80) REVERT: AB 111 GLN cc_start: 0.8689 (pp30) cc_final: 0.8237 (pp30) REVERT: AB 124 ASN cc_start: 0.9193 (m-40) cc_final: 0.8886 (m-40) REVERT: AB 191 GLU cc_start: 0.8916 (mp0) cc_final: 0.8658 (mp0) REVERT: A 36 VAL cc_start: 0.9451 (t) cc_final: 0.9184 (p) REVERT: A 76 GLU cc_start: 0.9027 (tp30) cc_final: 0.8691 (tp30) REVERT: A 93 GLU cc_start: 0.8171 (tt0) cc_final: 0.7579 (tm-30) REVERT: A 149 ASP cc_start: 0.8773 (t0) cc_final: 0.8482 (t0) REVERT: A 152 LYS cc_start: 0.9014 (ptpp) cc_final: 0.8513 (mtmm) REVERT: A 156 ASP cc_start: 0.9168 (m-30) cc_final: 0.8754 (m-30) REVERT: A 164 ARG cc_start: 0.8053 (tpt90) cc_final: 0.7848 (tpt90) REVERT: a 15 ASP cc_start: 0.8917 (p0) cc_final: 0.8683 (p0) REVERT: AE 36 VAL cc_start: 0.9416 (OUTLIER) cc_final: 0.9140 (p) REVERT: AE 48 LYS cc_start: 0.9185 (tppt) cc_final: 0.8921 (mmmt) REVERT: AE 53 GLU cc_start: 0.8857 (mm-30) cc_final: 0.8576 (mm-30) REVERT: AE 85 GLN cc_start: 0.8828 (OUTLIER) cc_final: 0.8448 (mt0) REVERT: AE 113 ASP cc_start: 0.9056 (m-30) cc_final: 0.8818 (m-30) REVERT: AE 138 PHE cc_start: 0.8881 (m-10) cc_final: 0.8565 (m-10) REVERT: AE 158 GLU cc_start: 0.8794 (OUTLIER) cc_final: 0.8371 (pp20) REVERT: AE 159 ASP cc_start: 0.9588 (p0) cc_final: 0.9305 (p0) REVERT: AE 164 ARG cc_start: 0.8153 (tpt90) cc_final: 0.7902 (tpt90) REVERT: AF 62 GLN cc_start: 0.8914 (mm-40) cc_final: 0.8468 (mm-40) REVERT: AF 121 GLU cc_start: 0.8740 (tp30) cc_final: 0.8521 (tp30) REVERT: AF 198 GLU cc_start: 0.8506 (tp30) cc_final: 0.8257 (tm-30) REVERT: AF 199 GLU cc_start: 0.8844 (tm-30) cc_final: 0.8333 (tm-30) REVERT: AI 24 ASN cc_start: 0.9243 (t0) cc_final: 0.8627 (t0) REVERT: AI 142 ASP cc_start: 0.9167 (p0) cc_final: 0.8834 (p0) REVERT: AI 146 HIS cc_start: 0.8777 (p-80) cc_final: 0.8411 (p-80) REVERT: AI 152 LYS cc_start: 0.9377 (mmtp) cc_final: 0.9150 (mmtp) REVERT: AI 158 GLU cc_start: 0.9084 (OUTLIER) cc_final: 0.8762 (pt0) REVERT: AI 159 ASP cc_start: 0.9265 (p0) cc_final: 0.8967 (p0) REVERT: AJ 31 TYR cc_start: 0.7529 (t80) cc_final: 0.7255 (t80) REVERT: AJ 34 GLU cc_start: 0.7379 (mm-30) cc_final: 0.7021 (tp30) REVERT: AJ 62 GLN cc_start: 0.8988 (mm-40) cc_final: 0.8532 (mm-40) REVERT: AJ 104 LYS cc_start: 0.9237 (OUTLIER) cc_final: 0.8945 (tmtt) REVERT: AJ 127 LYS cc_start: 0.9542 (OUTLIER) cc_final: 0.9072 (pttm) REVERT: AJ 144 GLU cc_start: 0.8769 (mt-10) cc_final: 0.8531 (mm-30) REVERT: AJ 152 ASP cc_start: 0.8351 (p0) cc_final: 0.8059 (p0) REVERT: AM 69 GLN cc_start: 0.9202 (tp40) cc_final: 0.8850 (tp40) REVERT: AM 83 THR cc_start: 0.8914 (m) cc_final: 0.8697 (t) REVERT: AM 91 TYR cc_start: 0.8362 (OUTLIER) cc_final: 0.8056 (t80) REVERT: AM 106 GLU cc_start: 0.6719 (mp0) cc_final: 0.6332 (mp0) REVERT: AM 117 TYR cc_start: 0.8778 (OUTLIER) cc_final: 0.8410 (t80) REVERT: AM 120 MET cc_start: 0.8614 (mpp) cc_final: 0.8300 (mpp) REVERT: AM 123 MET cc_start: 0.9101 (tmm) cc_final: 0.8710 (tmm) REVERT: AM 149 ASP cc_start: 0.8417 (t0) cc_final: 0.7702 (t0) REVERT: AM 152 LYS cc_start: 0.9145 (ptpp) cc_final: 0.8767 (mmtp) REVERT: AM 158 GLU cc_start: 0.8277 (mt-10) cc_final: 0.7519 (mt-10) REVERT: AN 13 ARG cc_start: 0.7972 (mtm110) cc_final: 0.7693 (mtm110) REVERT: AN 127 LYS cc_start: 0.9363 (tmmt) cc_final: 0.8982 (pttt) REVERT: AQ 69 GLN cc_start: 0.9166 (tp40) cc_final: 0.8864 (tp40) REVERT: AQ 91 TYR cc_start: 0.8651 (OUTLIER) cc_final: 0.7785 (t80) REVERT: AQ 110 GLN cc_start: 0.9319 (mm-40) cc_final: 0.8984 (mm-40) REVERT: AQ 112 HIS cc_start: 0.8402 (t-90) cc_final: 0.7928 (t-90) REVERT: AQ 120 MET cc_start: 0.8798 (mpp) cc_final: 0.8501 (mpp) REVERT: AQ 123 MET cc_start: 0.9192 (tmm) cc_final: 0.8851 (tmm) REVERT: AQ 147 THR cc_start: 0.9052 (p) cc_final: 0.8773 (t) REVERT: AQ 158 GLU cc_start: 0.7029 (OUTLIER) cc_final: 0.5983 (mt-10) REVERT: AR 96 GLU cc_start: 0.8135 (mm-30) cc_final: 0.7682 (mm-30) REVERT: AR 143 ASP cc_start: 0.8778 (t70) cc_final: 0.8476 (t70) REVERT: AR 152 ASP cc_start: 0.7763 (p0) cc_final: 0.7319 (p0) REVERT: AU 23 MET cc_start: 0.8037 (mtp) cc_final: 0.7514 (tpp) REVERT: AU 28 THR cc_start: 0.8732 (m) cc_final: 0.8444 (m) REVERT: AU 48 LYS cc_start: 0.9069 (mttp) cc_final: 0.8724 (mtmm) REVERT: AU 89 MET cc_start: 0.8498 (mtm) cc_final: 0.8217 (mtm) REVERT: AU 93 GLU cc_start: 0.6833 (tt0) cc_final: 0.6624 (tm-30) REVERT: AU 110 GLN cc_start: 0.8647 (tt0) cc_final: 0.8171 (tt0) REVERT: AU 113 ASP cc_start: 0.9187 (t0) cc_final: 0.8770 (t0) REVERT: AV 127 LYS cc_start: 0.9426 (tmmt) cc_final: 0.9088 (ttpt) REVERT: AV 143 ASP cc_start: 0.8744 (t70) cc_final: 0.8363 (t70) REVERT: AY 23 MET cc_start: 0.7350 (mtm) cc_final: 0.6950 (ttp) REVERT: AY 66 LEU cc_start: 0.9096 (tp) cc_final: 0.8743 (tt) REVERT: AY 91 TYR cc_start: 0.8975 (OUTLIER) cc_final: 0.8419 (t80) REVERT: AY 164 ARG cc_start: 0.9404 (tpp80) cc_final: 0.7623 (tmt170) REVERT: AZ 58 LYS cc_start: 0.8906 (mmmm) cc_final: 0.8507 (mmmm) REVERT: AZ 62 GLN cc_start: 0.8699 (mm110) cc_final: 0.8284 (mm-40) REVERT: AZ 83 ILE cc_start: 0.9046 (OUTLIER) cc_final: 0.8780 (mt) REVERT: AZ 105 TYR cc_start: 0.7705 (OUTLIER) cc_final: 0.6799 (t80) REVERT: AZ 121 GLU cc_start: 0.8903 (tp30) cc_final: 0.8244 (tp30) REVERT: A2 50 SER cc_start: 0.9490 (t) cc_final: 0.9052 (t) REVERT: A2 76 GLU cc_start: 0.9041 (tp30) cc_final: 0.8810 (tp30) REVERT: A2 123 MET cc_start: 0.8585 (tmm) cc_final: 0.8230 (tmm) REVERT: A2 135 ILE cc_start: 0.9136 (mm) cc_final: 0.8761 (tp) REVERT: A2 159 ASP cc_start: 0.9008 (p0) cc_final: 0.8589 (p0) REVERT: A3 19 ARG cc_start: 0.8779 (mtp85) cc_final: 0.7030 (mtp85) REVERT: A3 116 LYS cc_start: 0.8777 (OUTLIER) cc_final: 0.8119 (mtmm) REVERT: A6 32 LEU cc_start: 0.9209 (OUTLIER) cc_final: 0.8867 (mt) REVERT: A6 117 TYR cc_start: 0.8633 (m-80) cc_final: 0.8272 (m-80) REVERT: A6 142 ASP cc_start: 0.9330 (p0) cc_final: 0.8757 (p0) REVERT: A7 15 ASP cc_start: 0.9200 (p0) cc_final: 0.8752 (p0) REVERT: A7 35 ASP cc_start: 0.8361 (p0) cc_final: 0.7971 (p0) REVERT: A7 42 GLU cc_start: 0.8597 (mm-30) cc_final: 0.8264 (mm-30) REVERT: A7 121 GLU cc_start: 0.8613 (tp30) cc_final: 0.8088 (tp30) REVERT: A7 152 ASP cc_start: 0.8962 (p0) cc_final: 0.8732 (p0) REVERT: A7 192 SER cc_start: 0.8731 (m) cc_final: 0.8224 (t) REVERT: BA 93 GLU cc_start: 0.7258 (tt0) cc_final: 0.6946 (tm-30) REVERT: BA 152 LYS cc_start: 0.9356 (ptpp) cc_final: 0.9084 (ptpp) REVERT: BB 50 LYS cc_start: 0.9149 (ttmm) cc_final: 0.8819 (tppp) REVERT: BB 143 ASP cc_start: 0.8385 (t70) cc_final: 0.8004 (t70) REVERT: BB 187 PHE cc_start: 0.8035 (OUTLIER) cc_final: 0.7618 (t80) REVERT: BB 194 TYR cc_start: 0.8584 (m-80) cc_final: 0.8139 (m-80) REVERT: BE 106 GLU cc_start: 0.7244 (mp0) cc_final: 0.6896 (mp0) REVERT: BE 113 ASP cc_start: 0.9063 (m-30) cc_final: 0.8765 (p0) REVERT: BE 152 LYS cc_start: 0.9276 (ptpp) cc_final: 0.8973 (mtmm) REVERT: BE 154 LEU cc_start: 0.9235 (mt) cc_final: 0.8726 (mt) REVERT: BE 156 ASP cc_start: 0.9161 (m-30) cc_final: 0.8852 (m-30) REVERT: BE 157 ILE cc_start: 0.9728 (mm) cc_final: 0.9417 (mt) REVERT: BE 158 GLU cc_start: 0.8152 (OUTLIER) cc_final: 0.7713 (mp0) REVERT: BE 164 ARG cc_start: 0.9191 (tpm170) cc_final: 0.8848 (tpp80) REVERT: BF 50 LYS cc_start: 0.8733 (mmtm) cc_final: 0.8460 (mmtm) REVERT: BF 194 TYR cc_start: 0.8667 (m-80) cc_final: 0.8278 (m-80) REVERT: BI 48 LYS cc_start: 0.8732 (tppt) cc_final: 0.8224 (tppp) REVERT: BI 69 GLN cc_start: 0.9082 (tp40) cc_final: 0.8737 (tm-30) REVERT: BI 88 LEU cc_start: 0.9432 (tp) cc_final: 0.9134 (tt) REVERT: BI 93 GLU cc_start: 0.7470 (tt0) cc_final: 0.7249 (tm-30) REVERT: BI 113 ASP cc_start: 0.8727 (m-30) cc_final: 0.8495 (m-30) REVERT: BI 135 ILE cc_start: 0.8701 (mp) cc_final: 0.8395 (tp) REVERT: BI 139 ILE cc_start: 0.9403 (mt) cc_final: 0.8930 (tp) REVERT: BI 142 ASP cc_start: 0.9207 (p0) cc_final: 0.8756 (p0) REVERT: BI 152 LYS cc_start: 0.9164 (mmmm) cc_final: 0.8920 (mmmm) REVERT: BI 155 THR cc_start: 0.9094 (p) cc_final: 0.8700 (p) REVERT: BI 158 GLU cc_start: 0.9130 (OUTLIER) cc_final: 0.8714 (pm20) REVERT: BJ 39 GLU cc_start: 0.7776 (tm-30) cc_final: 0.7321 (tm-30) REVERT: BJ 54 ASN cc_start: 0.8460 (m-40) cc_final: 0.7930 (m110) REVERT: BJ 83 ILE cc_start: 0.9340 (OUTLIER) cc_final: 0.9128 (mt) REVERT: BJ 105 TYR cc_start: 0.8373 (OUTLIER) cc_final: 0.7356 (t80) REVERT: BJ 121 GLU cc_start: 0.8588 (OUTLIER) cc_final: 0.8342 (tp30) REVERT: BJ 127 LYS cc_start: 0.9300 (tmmt) cc_final: 0.8815 (pttm) REVERT: BJ 142 LEU cc_start: 0.9135 (OUTLIER) cc_final: 0.8826 (tp) REVERT: BJ 192 SER cc_start: 0.8785 (m) cc_final: 0.8217 (t) REVERT: BJ 198 GLU cc_start: 0.8466 (tp30) cc_final: 0.8227 (tm-30) REVERT: BM 60 ASP cc_start: 0.7040 (t70) cc_final: 0.6429 (t70) REVERT: BM 96 VAL cc_start: 0.8950 (OUTLIER) cc_final: 0.8709 (p) REVERT: BM 158 GLU cc_start: 0.9228 (pp20) cc_final: 0.8958 (pp20) REVERT: BN 77 PHE cc_start: 0.7773 (t80) cc_final: 0.7309 (t80) REVERT: BN 121 GLU cc_start: 0.9139 (mp0) cc_final: 0.8863 (mm-30) REVERT: BN 129 ILE cc_start: 0.9321 (mm) cc_final: 0.9069 (mm) REVERT: BN 192 SER cc_start: 0.8160 (m) cc_final: 0.7829 (t) REVERT: BQ 91 TYR cc_start: 0.8477 (t80) cc_final: 0.8082 (t80) REVERT: BR 13 ARG cc_start: 0.7494 (mtm110) cc_final: 0.7034 (ptt90) REVERT: BR 16 THR cc_start: 0.8799 (OUTLIER) cc_final: 0.8504 (m) REVERT: BR 39 GLU cc_start: 0.8222 (tm-30) cc_final: 0.8012 (tm-30) REVERT: BR 81 GLN cc_start: 0.8409 (pp30) cc_final: 0.8039 (pm20) REVERT: BR 144 GLU cc_start: 0.9290 (pp20) cc_final: 0.8801 (pp20) REVERT: BR 153 ASP cc_start: 0.8195 (m-30) cc_final: 0.7907 (m-30) REVERT: BR 198 GLU cc_start: 0.8172 (mt-10) cc_final: 0.7891 (mp0) REVERT: BU 10 GLN cc_start: 0.8157 (tm-30) cc_final: 0.7847 (tm-30) REVERT: BU 85 GLN cc_start: 0.8403 (mt0) cc_final: 0.7747 (mt0) REVERT: BU 102 ASP cc_start: 0.7782 (p0) cc_final: 0.7419 (p0) REVERT: BU 152 LYS cc_start: 0.9398 (pttm) cc_final: 0.9154 (mtmm) REVERT: BU 158 GLU cc_start: 0.9242 (OUTLIER) cc_final: 0.8977 (pm20) REVERT: BV 35 ASP cc_start: 0.8748 (p0) cc_final: 0.8518 (p0) outliers start: 588 outliers final: 434 residues processed: 3139 average time/residue: 0.8445 time to fit residues: 4618.2408 Evaluate side-chains 3115 residues out of total 8850 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 484 poor density : 2631 time to evaluate : 7.794 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 8 LEU Chi-restraints excluded: chain D residue 31 VAL Chi-restraints excluded: chain D residue 54 THR Chi-restraints excluded: chain D residue 70 VAL Chi-restraints excluded: chain D residue 83 THR Chi-restraints excluded: chain D residue 85 GLN Chi-restraints excluded: chain D residue 100 ILE Chi-restraints excluded: chain D residue 119 LEU Chi-restraints excluded: chain D residue 120 MET Chi-restraints excluded: chain D residue 158 GLU Chi-restraints excluded: chain E residue 29 VAL Chi-restraints excluded: chain E residue 70 SER Chi-restraints excluded: chain E residue 100 PHE Chi-restraints excluded: chain E residue 105 TYR Chi-restraints excluded: chain E residue 113 ASN Chi-restraints excluded: chain E residue 124 ASN Chi-restraints excluded: chain E residue 148 ILE Chi-restraints excluded: chain E residue 155 VAL Chi-restraints excluded: chain E residue 169 ILE Chi-restraints excluded: chain E residue 180 HIS Chi-restraints excluded: chain H residue 8 LEU Chi-restraints excluded: chain H residue 22 THR Chi-restraints excluded: chain H residue 31 VAL Chi-restraints excluded: chain H residue 46 ILE Chi-restraints excluded: chain H residue 54 THR Chi-restraints excluded: chain H residue 96 VAL Chi-restraints excluded: chain H residue 109 THR Chi-restraints excluded: chain H residue 120 MET Chi-restraints excluded: chain H residue 137 VAL Chi-restraints excluded: chain I residue 14 ASN Chi-restraints excluded: chain I residue 113 ASN Chi-restraints excluded: chain I residue 127 LYS Chi-restraints excluded: chain I residue 140 THR Chi-restraints excluded: chain I residue 178 THR Chi-restraints excluded: chain I residue 184 THR Chi-restraints excluded: chain L residue 44 LYS Chi-restraints excluded: chain L residue 46 ILE Chi-restraints excluded: chain L residue 85 GLN Chi-restraints excluded: chain L residue 88 LEU Chi-restraints excluded: chain L residue 95 VAL Chi-restraints excluded: chain L residue 116 LEU Chi-restraints excluded: chain L residue 117 TYR Chi-restraints excluded: chain L residue 121 GLN Chi-restraints excluded: chain L residue 137 VAL Chi-restraints excluded: chain L residue 154 LEU Chi-restraints excluded: chain M residue 63 LEU Chi-restraints excluded: chain M residue 70 SER Chi-restraints excluded: chain M residue 81 GLN Chi-restraints excluded: chain M residue 82 ILE Chi-restraints excluded: chain M residue 140 THR Chi-restraints excluded: chain M residue 146 ASN Chi-restraints excluded: chain M residue 184 THR Chi-restraints excluded: chain M residue 187 PHE Chi-restraints excluded: chain P residue 54 THR Chi-restraints excluded: chain P residue 70 VAL Chi-restraints excluded: chain P residue 91 TYR Chi-restraints excluded: chain P residue 147 THR Chi-restraints excluded: chain Q residue 14 ASN Chi-restraints excluded: chain Q residue 16 THR Chi-restraints excluded: chain Q residue 57 THR Chi-restraints excluded: chain Q residue 61 ASN Chi-restraints excluded: chain Q residue 63 LEU Chi-restraints excluded: chain Q residue 65 THR Chi-restraints excluded: chain Q residue 119 LEU Chi-restraints excluded: chain Q residue 146 ASN Chi-restraints excluded: chain Q residue 152 ASP Chi-restraints excluded: chain Q residue 180 HIS Chi-restraints excluded: chain Q residue 197 LEU Chi-restraints excluded: chain T residue 32 LEU Chi-restraints excluded: chain T residue 41 TRP Chi-restraints excluded: chain T residue 42 VAL Chi-restraints excluded: chain T residue 47 ASP Chi-restraints excluded: chain T residue 66 LEU Chi-restraints excluded: chain T residue 120 MET Chi-restraints excluded: chain T residue 137 VAL Chi-restraints excluded: chain T residue 162 LEU Chi-restraints excluded: chain U residue 14 ASN Chi-restraints excluded: chain U residue 16 THR Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain U residue 82 ILE Chi-restraints excluded: chain U residue 177 THR Chi-restraints excluded: chain U residue 184 THR Chi-restraints excluded: chain U residue 197 LEU Chi-restraints excluded: chain X residue 59 SER Chi-restraints excluded: chain X residue 100 ILE Chi-restraints excluded: chain X residue 120 MET Chi-restraints excluded: chain X residue 137 VAL Chi-restraints excluded: chain X residue 148 VAL Chi-restraints excluded: chain X residue 158 GLU Chi-restraints excluded: chain Y residue 14 ASN Chi-restraints excluded: chain Y residue 16 THR Chi-restraints excluded: chain Y residue 35 ASP Chi-restraints excluded: chain Y residue 66 THR Chi-restraints excluded: chain Y residue 82 ILE Chi-restraints excluded: chain Y residue 83 ILE Chi-restraints excluded: chain Y residue 124 ASN Chi-restraints excluded: chain Y residue 142 LEU Chi-restraints excluded: chain Y residue 170 LEU Chi-restraints excluded: chain Y residue 187 PHE Chi-restraints excluded: chain 3 residue 22 THR Chi-restraints excluded: chain 3 residue 32 LEU Chi-restraints excluded: chain 3 residue 59 SER Chi-restraints excluded: chain 3 residue 64 SER Chi-restraints excluded: chain 3 residue 96 VAL Chi-restraints excluded: chain 3 residue 101 LEU Chi-restraints excluded: chain 3 residue 117 TYR Chi-restraints excluded: chain 3 residue 120 MET Chi-restraints excluded: chain 4 residue 24 LEU Chi-restraints excluded: chain 4 residue 47 ASN Chi-restraints excluded: chain 4 residue 67 LEU Chi-restraints excluded: chain 4 residue 83 ILE Chi-restraints excluded: chain 4 residue 113 ASN Chi-restraints excluded: chain 4 residue 136 GLU Chi-restraints excluded: chain 7 residue 28 THR Chi-restraints excluded: chain 7 residue 46 ILE Chi-restraints excluded: chain 7 residue 50 SER Chi-restraints excluded: chain 7 residue 54 THR Chi-restraints excluded: chain 7 residue 66 LEU Chi-restraints excluded: chain 7 residue 80 ILE Chi-restraints excluded: chain 7 residue 106 GLU Chi-restraints excluded: chain 7 residue 147 THR Chi-restraints excluded: chain 7 residue 148 VAL Chi-restraints excluded: chain 7 residue 152 LYS Chi-restraints excluded: chain 7 residue 161 LEU Chi-restraints excluded: chain 8 residue 13 ARG Chi-restraints excluded: chain 8 residue 14 ASN Chi-restraints excluded: chain 8 residue 79 LEU Chi-restraints excluded: chain 8 residue 81 GLN Chi-restraints excluded: chain 8 residue 140 THR Chi-restraints excluded: chain 8 residue 195 SER Chi-restraints excluded: chain c residue 8 LEU Chi-restraints excluded: chain c residue 47 ASP Chi-restraints excluded: chain c residue 54 THR Chi-restraints excluded: chain c residue 66 LEU Chi-restraints excluded: chain c residue 85 GLN Chi-restraints excluded: chain c residue 100 ILE Chi-restraints excluded: chain c residue 101 LEU Chi-restraints excluded: chain c residue 110 GLN Chi-restraints excluded: chain c residue 153 VAL Chi-restraints excluded: chain d residue 14 ASN Chi-restraints excluded: chain d residue 29 VAL Chi-restraints excluded: chain d residue 63 LEU Chi-restraints excluded: chain d residue 66 THR Chi-restraints excluded: chain g residue 47 ASP Chi-restraints excluded: chain g residue 66 LEU Chi-restraints excluded: chain g residue 74 VAL Chi-restraints excluded: chain g residue 85 GLN Chi-restraints excluded: chain g residue 100 ILE Chi-restraints excluded: chain g residue 101 LEU Chi-restraints excluded: chain g residue 109 THR Chi-restraints excluded: chain g residue 146 HIS Chi-restraints excluded: chain h residue 70 SER Chi-restraints excluded: chain h residue 82 ILE Chi-restraints excluded: chain h residue 157 LYS Chi-restraints excluded: chain h residue 175 ILE Chi-restraints excluded: chain h residue 177 THR Chi-restraints excluded: chain h residue 178 THR Chi-restraints excluded: chain k residue 8 LEU Chi-restraints excluded: chain k residue 70 VAL Chi-restraints excluded: chain k residue 100 ILE Chi-restraints excluded: chain k residue 101 LEU Chi-restraints excluded: chain k residue 110 GLN Chi-restraints excluded: chain k residue 117 TYR Chi-restraints excluded: chain k residue 120 MET Chi-restraints excluded: chain k residue 137 VAL Chi-restraints excluded: chain l residue 24 LEU Chi-restraints excluded: chain l residue 29 VAL Chi-restraints excluded: chain l residue 146 ASN Chi-restraints excluded: chain l residue 168 ILE Chi-restraints excluded: chain l residue 175 ILE Chi-restraints excluded: chain l residue 177 THR Chi-restraints excluded: chain l residue 187 PHE Chi-restraints excluded: chain l residue 195 SER Chi-restraints excluded: chain o residue 8 LEU Chi-restraints excluded: chain o residue 54 THR Chi-restraints excluded: chain o residue 64 SER Chi-restraints excluded: chain o residue 88 LEU Chi-restraints excluded: chain o residue 132 SER Chi-restraints excluded: chain p residue 14 ASN Chi-restraints excluded: chain p residue 29 VAL Chi-restraints excluded: chain p residue 67 LEU Chi-restraints excluded: chain p residue 113 ASN Chi-restraints excluded: chain p residue 136 GLU Chi-restraints excluded: chain p residue 147 VAL Chi-restraints excluded: chain p residue 163 ASN Chi-restraints excluded: chain p residue 175 ILE Chi-restraints excluded: chain p residue 178 THR Chi-restraints excluded: chain s residue 9 SER Chi-restraints excluded: chain s residue 42 VAL Chi-restraints excluded: chain s residue 88 LEU Chi-restraints excluded: chain s residue 96 VAL Chi-restraints excluded: chain s residue 100 ILE Chi-restraints excluded: chain s residue 101 LEU Chi-restraints excluded: chain s residue 116 LEU Chi-restraints excluded: chain s residue 123 MET Chi-restraints excluded: chain s residue 137 VAL Chi-restraints excluded: chain s residue 148 VAL Chi-restraints excluded: chain s residue 162 LEU Chi-restraints excluded: chain t residue 14 ASN Chi-restraints excluded: chain t residue 24 LEU Chi-restraints excluded: chain t residue 29 VAL Chi-restraints excluded: chain t residue 105 TYR Chi-restraints excluded: chain t residue 113 ASN Chi-restraints excluded: chain t residue 124 ASN Chi-restraints excluded: chain t residue 140 THR Chi-restraints excluded: chain t residue 142 LEU Chi-restraints excluded: chain t residue 153 ASP Chi-restraints excluded: chain t residue 163 ASN Chi-restraints excluded: chain t residue 175 ILE Chi-restraints excluded: chain t residue 177 THR Chi-restraints excluded: chain t residue 192 SER Chi-restraints excluded: chain t residue 194 TYR Chi-restraints excluded: chain w residue 32 LEU Chi-restraints excluded: chain w residue 41 TRP Chi-restraints excluded: chain w residue 83 THR Chi-restraints excluded: chain w residue 88 LEU Chi-restraints excluded: chain w residue 100 ILE Chi-restraints excluded: chain w residue 116 LEU Chi-restraints excluded: chain w residue 117 TYR Chi-restraints excluded: chain w residue 121 GLN Chi-restraints excluded: chain w residue 145 THR Chi-restraints excluded: chain w residue 158 GLU Chi-restraints excluded: chain x residue 27 ILE Chi-restraints excluded: chain x residue 35 ASP Chi-restraints excluded: chain x residue 79 LEU Chi-restraints excluded: chain x residue 133 VAL Chi-restraints excluded: chain x residue 148 ILE Chi-restraints excluded: chain x residue 155 VAL Chi-restraints excluded: chain x residue 178 THR Chi-restraints excluded: chain x residue 187 PHE Chi-restraints excluded: chain x residue 192 SER Chi-restraints excluded: chain x residue 197 LEU Chi-restraints excluded: chain AA residue 8 LEU Chi-restraints excluded: chain AA residue 28 THR Chi-restraints excluded: chain AA residue 32 LEU Chi-restraints excluded: chain AA residue 46 ILE Chi-restraints excluded: chain AA residue 54 THR Chi-restraints excluded: chain AA residue 60 ASP Chi-restraints excluded: chain AA residue 66 LEU Chi-restraints excluded: chain AA residue 85 GLN Chi-restraints excluded: chain AA residue 110 GLN Chi-restraints excluded: chain AA residue 116 LEU Chi-restraints excluded: chain AA residue 120 MET Chi-restraints excluded: chain AB residue 27 ILE Chi-restraints excluded: chain AB residue 83 ILE Chi-restraints excluded: chain AB residue 136 GLU Chi-restraints excluded: chain AB residue 140 THR Chi-restraints excluded: chain AB residue 142 LEU Chi-restraints excluded: chain AB residue 175 ILE Chi-restraints excluded: chain AB residue 177 THR Chi-restraints excluded: chain AB residue 184 THR Chi-restraints excluded: chain AB residue 187 PHE Chi-restraints excluded: chain A residue 28 THR Chi-restraints excluded: chain A residue 42 VAL Chi-restraints excluded: chain A residue 47 ASP Chi-restraints excluded: chain A residue 66 LEU Chi-restraints excluded: chain A residue 91 TYR Chi-restraints excluded: chain A residue 102 ASP Chi-restraints excluded: chain A residue 120 MET Chi-restraints excluded: chain A residue 137 VAL Chi-restraints excluded: chain A residue 153 VAL Chi-restraints excluded: chain a residue 14 ASN Chi-restraints excluded: chain a residue 16 THR Chi-restraints excluded: chain a residue 35 ASP Chi-restraints excluded: chain a residue 83 ILE Chi-restraints excluded: chain a residue 140 THR Chi-restraints excluded: chain a residue 177 THR Chi-restraints excluded: chain a residue 178 THR Chi-restraints excluded: chain AE residue 36 VAL Chi-restraints excluded: chain AE residue 64 SER Chi-restraints excluded: chain AE residue 66 LEU Chi-restraints excluded: chain AE residue 85 GLN Chi-restraints excluded: chain AE residue 87 LEU Chi-restraints excluded: chain AE residue 96 VAL Chi-restraints excluded: chain AE residue 101 LEU Chi-restraints excluded: chain AE residue 137 VAL Chi-restraints excluded: chain AE residue 145 THR Chi-restraints excluded: chain AE residue 158 GLU Chi-restraints excluded: chain AF residue 16 THR Chi-restraints excluded: chain AF residue 67 LEU Chi-restraints excluded: chain AF residue 83 ILE Chi-restraints excluded: chain AF residue 97 THR Chi-restraints excluded: chain AF residue 140 THR Chi-restraints excluded: chain AF residue 158 ASN Chi-restraints excluded: chain AF residue 161 LEU Chi-restraints excluded: chain AI residue 42 VAL Chi-restraints excluded: chain AI residue 46 ILE Chi-restraints excluded: chain AI residue 58 ILE Chi-restraints excluded: chain AI residue 83 THR Chi-restraints excluded: chain AI residue 109 THR Chi-restraints excluded: chain AI residue 135 ILE Chi-restraints excluded: chain AI residue 158 GLU Chi-restraints excluded: chain AJ residue 29 VAL Chi-restraints excluded: chain AJ residue 46 SER Chi-restraints excluded: chain AJ residue 83 ILE Chi-restraints excluded: chain AJ residue 97 THR Chi-restraints excluded: chain AJ residue 104 LYS Chi-restraints excluded: chain AJ residue 127 LYS Chi-restraints excluded: chain AJ residue 175 ILE Chi-restraints excluded: chain AJ residue 187 PHE Chi-restraints excluded: chain AM residue 8 LEU Chi-restraints excluded: chain AM residue 28 THR Chi-restraints excluded: chain AM residue 54 THR Chi-restraints excluded: chain AM residue 70 VAL Chi-restraints excluded: chain AM residue 91 TYR Chi-restraints excluded: chain AM residue 95 VAL Chi-restraints excluded: chain AM residue 100 ILE Chi-restraints excluded: chain AM residue 117 TYR Chi-restraints excluded: chain AM residue 135 ILE Chi-restraints excluded: chain AM residue 145 THR Chi-restraints excluded: chain AN residue 69 SER Chi-restraints excluded: chain AN residue 82 ILE Chi-restraints excluded: chain AN residue 83 ILE Chi-restraints excluded: chain AN residue 122 THR Chi-restraints excluded: chain AQ residue 8 LEU Chi-restraints excluded: chain AQ residue 28 THR Chi-restraints excluded: chain AQ residue 70 VAL Chi-restraints excluded: chain AQ residue 91 TYR Chi-restraints excluded: chain AQ residue 95 VAL Chi-restraints excluded: chain AQ residue 158 GLU Chi-restraints excluded: chain AR residue 29 VAL Chi-restraints excluded: chain AR residue 69 SER Chi-restraints excluded: chain AR residue 113 ASN Chi-restraints excluded: chain AR residue 126 LEU Chi-restraints excluded: chain AR residue 146 ASN Chi-restraints excluded: chain AR residue 147 VAL Chi-restraints excluded: chain AR residue 153 ASP Chi-restraints excluded: chain AR residue 175 ILE Chi-restraints excluded: chain AR residue 177 THR Chi-restraints excluded: chain AR residue 178 THR Chi-restraints excluded: chain AR residue 187 PHE Chi-restraints excluded: chain AU residue 9 SER Chi-restraints excluded: chain AU residue 54 THR Chi-restraints excluded: chain AU residue 88 LEU Chi-restraints excluded: chain AU residue 100 ILE Chi-restraints excluded: chain AU residue 120 MET Chi-restraints excluded: chain AU residue 146 HIS Chi-restraints excluded: chain AV residue 14 ASN Chi-restraints excluded: chain AV residue 29 VAL Chi-restraints excluded: chain AV residue 30 ASN Chi-restraints excluded: chain AV residue 66 THR Chi-restraints excluded: chain AV residue 83 ILE Chi-restraints excluded: chain AV residue 147 VAL Chi-restraints excluded: chain AV residue 178 THR Chi-restraints excluded: chain AV residue 180 HIS Chi-restraints excluded: chain AV residue 187 PHE Chi-restraints excluded: chain AY residue 25 VAL Chi-restraints excluded: chain AY residue 28 THR Chi-restraints excluded: chain AY residue 32 LEU Chi-restraints excluded: chain AY residue 54 THR Chi-restraints excluded: chain AY residue 91 TYR Chi-restraints excluded: chain AY residue 111 MET Chi-restraints excluded: chain AY residue 117 TYR Chi-restraints excluded: chain AY residue 120 MET Chi-restraints excluded: chain AY residue 137 VAL Chi-restraints excluded: chain AY residue 139 ILE Chi-restraints excluded: chain AY residue 145 THR Chi-restraints excluded: chain AY residue 156 ASP Chi-restraints excluded: chain AZ residue 14 ASN Chi-restraints excluded: chain AZ residue 30 ASN Chi-restraints excluded: chain AZ residue 65 THR Chi-restraints excluded: chain AZ residue 67 LEU Chi-restraints excluded: chain AZ residue 79 LEU Chi-restraints excluded: chain AZ residue 83 ILE Chi-restraints excluded: chain AZ residue 105 TYR Chi-restraints excluded: chain AZ residue 140 THR Chi-restraints excluded: chain AZ residue 155 VAL Chi-restraints excluded: chain AZ residue 175 ILE Chi-restraints excluded: chain AZ residue 178 THR Chi-restraints excluded: chain AZ residue 184 THR Chi-restraints excluded: chain AZ residue 198 GLU Chi-restraints excluded: chain A2 residue 9 SER Chi-restraints excluded: chain A2 residue 54 THR Chi-restraints excluded: chain A2 residue 116 LEU Chi-restraints excluded: chain A2 residue 137 VAL Chi-restraints excluded: chain A2 residue 139 ILE Chi-restraints excluded: chain A3 residue 14 ASN Chi-restraints excluded: chain A3 residue 57 THR Chi-restraints excluded: chain A3 residue 68 THR Chi-restraints excluded: chain A3 residue 79 LEU Chi-restraints excluded: chain A3 residue 83 ILE Chi-restraints excluded: chain A3 residue 116 LYS Chi-restraints excluded: chain A3 residue 140 THR Chi-restraints excluded: chain A3 residue 168 ILE Chi-restraints excluded: chain A3 residue 175 ILE Chi-restraints excluded: chain A3 residue 177 THR Chi-restraints excluded: chain A3 residue 187 PHE Chi-restraints excluded: chain A6 residue 32 LEU Chi-restraints excluded: chain A6 residue 54 THR Chi-restraints excluded: chain A6 residue 91 TYR Chi-restraints excluded: chain A6 residue 139 ILE Chi-restraints excluded: chain A6 residue 148 VAL Chi-restraints excluded: chain A7 residue 16 THR Chi-restraints excluded: chain A7 residue 57 THR Chi-restraints excluded: chain A7 residue 66 THR Chi-restraints excluded: chain A7 residue 67 LEU Chi-restraints excluded: chain A7 residue 82 ILE Chi-restraints excluded: chain A7 residue 105 TYR Chi-restraints excluded: chain A7 residue 119 LEU Chi-restraints excluded: chain A7 residue 139 GLU Chi-restraints excluded: chain A7 residue 155 VAL Chi-restraints excluded: chain A7 residue 177 THR Chi-restraints excluded: chain A7 residue 180 HIS Chi-restraints excluded: chain BA residue 117 TYR Chi-restraints excluded: chain BB residue 27 ILE Chi-restraints excluded: chain BB residue 40 PHE Chi-restraints excluded: chain BB residue 65 THR Chi-restraints excluded: chain BB residue 83 ILE Chi-restraints excluded: chain BB residue 97 THR Chi-restraints excluded: chain BB residue 105 TYR Chi-restraints excluded: chain BB residue 180 HIS Chi-restraints excluded: chain BB residue 187 PHE Chi-restraints excluded: chain BE residue 46 ILE Chi-restraints excluded: chain BE residue 54 THR Chi-restraints excluded: chain BE residue 100 ILE Chi-restraints excluded: chain BE residue 116 LEU Chi-restraints excluded: chain BE residue 137 VAL Chi-restraints excluded: chain BE residue 145 THR Chi-restraints excluded: chain BE residue 146 HIS Chi-restraints excluded: chain BE residue 158 GLU Chi-restraints excluded: chain BF residue 59 ILE Chi-restraints excluded: chain BF residue 62 GLN Chi-restraints excluded: chain BF residue 66 THR Chi-restraints excluded: chain BF residue 82 ILE Chi-restraints excluded: chain BF residue 118 ILE Chi-restraints excluded: chain BF residue 187 PHE Chi-restraints excluded: chain BI residue 31 VAL Chi-restraints excluded: chain BI residue 46 ILE Chi-restraints excluded: chain BI residue 96 VAL Chi-restraints excluded: chain BI residue 100 ILE Chi-restraints excluded: chain BI residue 154 LEU Chi-restraints excluded: chain BI residue 158 GLU Chi-restraints excluded: chain BJ residue 83 ILE Chi-restraints excluded: chain BJ residue 105 TYR Chi-restraints excluded: chain BJ residue 121 GLU Chi-restraints excluded: chain BJ residue 133 VAL Chi-restraints excluded: chain BJ residue 142 LEU Chi-restraints excluded: chain BJ residue 147 VAL Chi-restraints excluded: chain BJ residue 152 ASP Chi-restraints excluded: chain BJ residue 168 ILE Chi-restraints excluded: chain BJ residue 175 ILE Chi-restraints excluded: chain BJ residue 177 THR Chi-restraints excluded: chain BJ residue 178 THR Chi-restraints excluded: chain BM residue 32 LEU Chi-restraints excluded: chain BM residue 54 THR Chi-restraints excluded: chain BM residue 66 LEU Chi-restraints excluded: chain BM residue 83 THR Chi-restraints excluded: chain BM residue 96 VAL Chi-restraints excluded: chain BM residue 146 HIS Chi-restraints excluded: chain BM residue 147 THR Chi-restraints excluded: chain BM residue 162 LEU Chi-restraints excluded: chain BN residue 14 ASN Chi-restraints excluded: chain BN residue 67 LEU Chi-restraints excluded: chain BN residue 146 ASN Chi-restraints excluded: chain BN residue 153 ASP Chi-restraints excluded: chain BQ residue 24 ASN Chi-restraints excluded: chain BQ residue 42 VAL Chi-restraints excluded: chain BQ residue 74 VAL Chi-restraints excluded: chain BQ residue 100 ILE Chi-restraints excluded: chain BQ residue 137 VAL Chi-restraints excluded: chain BQ residue 147 THR Chi-restraints excluded: chain BR residue 14 ASN Chi-restraints excluded: chain BR residue 16 THR Chi-restraints excluded: chain BR residue 29 VAL Chi-restraints excluded: chain BR residue 113 ASN Chi-restraints excluded: chain BR residue 124 ASN Chi-restraints excluded: chain BR residue 126 LEU Chi-restraints excluded: chain BU residue 46 ILE Chi-restraints excluded: chain BU residue 47 ASP Chi-restraints excluded: chain BU residue 66 LEU Chi-restraints excluded: chain BU residue 116 LEU Chi-restraints excluded: chain BU residue 120 MET Chi-restraints excluded: chain BU residue 137 VAL Chi-restraints excluded: chain BU residue 139 ILE Chi-restraints excluded: chain BU residue 147 THR Chi-restraints excluded: chain BU residue 158 GLU Chi-restraints excluded: chain BV residue 14 ASN Chi-restraints excluded: chain BV residue 32 MET Chi-restraints excluded: chain BV residue 66 THR Chi-restraints excluded: chain BV residue 82 ILE Chi-restraints excluded: chain BV residue 96 GLU Chi-restraints excluded: chain BV residue 97 THR Chi-restraints excluded: chain BV residue 187 PHE Chi-restraints excluded: chain BV residue 197 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1080 random chunks: chunk 643 optimal weight: 8.9990 chunk 415 optimal weight: 7.9990 chunk 621 optimal weight: 10.0000 chunk 313 optimal weight: 8.9990 chunk 204 optimal weight: 0.8980 chunk 201 optimal weight: 9.9990 chunk 661 optimal weight: 10.0000 chunk 709 optimal weight: 6.9990 chunk 514 optimal weight: 0.9990 chunk 97 optimal weight: 2.9990 chunk 818 optimal weight: 4.9990 overall best weight: 3.3788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: I 84 ASN ** I 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 54 ASN ** P 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 110 GLN U 30 ASN ** U 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 85 GLN X 121 GLN 3 114 ASN ** 4 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 94 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 84 ASN ** 8 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 84 ASN ** k 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 24 ASN ** o 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 61 ASN ** s 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 85 GLN ** s 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 14 ASN w 62 GLN w 121 GLN x 14 ASN AA 98 ASN A 10 GLN ** A 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AF 158 ASN ** AI 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 30 HIS AJ 81 GLN AM 62 GLN ** AN 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AV 30 ASN AV 180 HIS ** AY 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A3 81 GLN A3 163 ASN ** A6 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A7 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BB 43 GLN ** BE 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BJ 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BN 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BN 124 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BQ 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BQ 24 ASN BR 43 GLN ** BR 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BR 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BU 24 ASN BU 112 HIS BU 121 GLN Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8545 moved from start: 0.5769 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.063 101280 Z= 0.275 Angle : 0.746 11.176 140310 Z= 0.397 Chirality : 0.040 0.208 15780 Planarity : 0.004 0.055 15240 Dihedral : 17.569 89.219 20040 Min Nonbonded Distance : 2.068 Molprobity Statistics. All-atom Clashscore : 13.77 Ramachandran Plot: Outliers : 0.45 % Allowed : 7.35 % Favored : 92.20 % Rotamer: Outliers : 6.81 % Allowed : 29.37 % Favored : 63.83 % 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: -0.52 (0.08), residues: 10380 helix: 0.60 (0.07), residues: 5970 sheet: 0.27 (0.24), residues: 360 loop : -1.85 (0.10), residues: 4050 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.001 TRP A 41 HIS 0.021 0.001 HIS Q 180 PHE 0.042 0.002 PHE t 77 TYR 0.042 0.002 TYRAM 91 ARG 0.014 0.001 ARGA2 15 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20760 Ramachandran restraints generated. 10380 Oldfield, 0 Emsley, 10380 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20760 Ramachandran restraints generated. 10380 Oldfield, 0 Emsley, 10380 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3291 residues out of total 8850 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 590 poor density : 2701 time to evaluate : 7.816 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 52 GLN cc_start: 0.8821 (mm-40) cc_final: 0.7627 (tt0) REVERT: D 85 GLN cc_start: 0.9140 (OUTLIER) cc_final: 0.8776 (mt0) REVERT: D 123 MET cc_start: 0.8074 (tmm) cc_final: 0.7629 (ttt) REVERT: D 152 LYS cc_start: 0.9333 (ptmm) cc_final: 0.8959 (pptt) REVERT: D 154 LEU cc_start: 0.9281 (mt) cc_final: 0.8992 (mt) REVERT: D 158 GLU cc_start: 0.9600 (OUTLIER) cc_final: 0.9349 (pm20) REVERT: E 77 PHE cc_start: 0.8836 (t80) cc_final: 0.6940 (m-10) REVERT: E 105 TYR cc_start: 0.7911 (OUTLIER) cc_final: 0.6552 (t80) REVERT: H 21 PHE cc_start: 0.9020 (t80) cc_final: 0.8799 (t80) REVERT: H 89 MET cc_start: 0.8881 (mtm) cc_final: 0.8123 (mtp) REVERT: H 93 GLU cc_start: 0.7756 (tm-30) cc_final: 0.7375 (tm-30) REVERT: H 110 GLN cc_start: 0.9049 (mm-40) cc_final: 0.8796 (pt0) REVERT: H 123 MET cc_start: 0.7980 (tmm) cc_final: 0.7240 (ttt) REVERT: H 158 GLU cc_start: 0.9362 (pm20) cc_final: 0.8989 (pm20) REVERT: I 127 LYS cc_start: 0.9020 (OUTLIER) cc_final: 0.8705 (ttmt) REVERT: L 23 MET cc_start: 0.9074 (mmt) cc_final: 0.8754 (mpp) REVERT: L 85 GLN cc_start: 0.8055 (OUTLIER) cc_final: 0.7395 (mt0) REVERT: L 121 GLN cc_start: 0.9156 (OUTLIER) cc_final: 0.8864 (mm110) REVERT: L 123 MET cc_start: 0.8966 (tmm) cc_final: 0.8564 (tmm) REVERT: L 159 ASP cc_start: 0.8672 (p0) cc_final: 0.8439 (p0) REVERT: M 43 GLN cc_start: 0.8580 (mp10) cc_final: 0.8351 (mp10) REVERT: M 63 LEU cc_start: 0.8988 (OUTLIER) cc_final: 0.8226 (tt) REVERT: P 47 ASP cc_start: 0.8038 (t70) cc_final: 0.7826 (t70) REVERT: P 60 ASP cc_start: 0.8320 (t0) cc_final: 0.7682 (t70) REVERT: P 85 GLN cc_start: 0.8766 (mt0) cc_final: 0.8533 (mt0) REVERT: P 89 MET cc_start: 0.9282 (mtt) cc_final: 0.9004 (mtt) REVERT: P 121 GLN cc_start: 0.8365 (tp40) cc_final: 0.7989 (tt0) REVERT: P 159 ASP cc_start: 0.9153 (p0) cc_final: 0.8866 (p0) REVERT: Q 10 PHE cc_start: 0.9070 (m-80) cc_final: 0.8865 (m-10) REVERT: Q 119 LEU cc_start: 0.9407 (OUTLIER) cc_final: 0.9134 (tt) REVERT: Q 127 LYS cc_start: 0.9288 (tmmt) cc_final: 0.9087 (ttpp) REVERT: T 20 ARG cc_start: 0.8932 (mmp80) cc_final: 0.8713 (mmp80) REVERT: T 47 ASP cc_start: 0.9298 (OUTLIER) cc_final: 0.8945 (t0) REVERT: T 93 GLU cc_start: 0.7803 (tt0) cc_final: 0.7130 (tm-30) REVERT: U 43 GLN cc_start: 0.8837 (mp10) cc_final: 0.8374 (mp10) REVERT: X 23 MET cc_start: 0.8580 (ttp) cc_final: 0.7931 (ttp) REVERT: X 47 ASP cc_start: 0.8861 (p0) cc_final: 0.7845 (p0) REVERT: X 93 GLU cc_start: 0.7597 (tt0) cc_final: 0.6916 (tm-30) REVERT: X 123 MET cc_start: 0.9055 (tmm) cc_final: 0.8579 (tmm) REVERT: X 134 TYR cc_start: 0.8378 (m-10) cc_final: 0.8065 (m-80) REVERT: X 142 ASP cc_start: 0.9214 (p0) cc_final: 0.8867 (p0) REVERT: X 152 LYS cc_start: 0.8734 (ptpp) cc_final: 0.8232 (ptmm) REVERT: X 156 ASP cc_start: 0.9011 (m-30) cc_final: 0.8243 (m-30) REVERT: X 159 ASP cc_start: 0.9190 (p0) cc_final: 0.8765 (p0) REVERT: X 163 LYS cc_start: 0.9069 (ptpp) cc_final: 0.8773 (ptpt) REVERT: Y 54 ASN cc_start: 0.8368 (m110) cc_final: 0.7999 (m110) REVERT: Y 187 PHE cc_start: 0.7771 (OUTLIER) cc_final: 0.7478 (t80) REVERT: 3 69 GLN cc_start: 0.8997 (tp-100) cc_final: 0.8637 (tt0) REVERT: 3 98 ASN cc_start: 0.9430 (m-40) cc_final: 0.8913 (m-40) REVERT: 3 142 ASP cc_start: 0.9295 (p0) cc_final: 0.8682 (p0) REVERT: 3 152 LYS cc_start: 0.9451 (mmtp) cc_final: 0.9221 (mmmt) REVERT: 3 164 ARG cc_start: 0.8468 (tpt90) cc_final: 0.8175 (tpt90) REVERT: 4 10 PHE cc_start: 0.9136 (m-80) cc_final: 0.8909 (m-80) REVERT: 4 105 TYR cc_start: 0.8155 (t80) cc_final: 0.7228 (t80) REVERT: 4 127 LYS cc_start: 0.9129 (tmmt) cc_final: 0.8646 (ttpp) REVERT: 4 168 ILE cc_start: 0.8880 (tt) cc_final: 0.8600 (tp) REVERT: 7 48 LYS cc_start: 0.9028 (tppt) cc_final: 0.8679 (tppt) REVERT: 7 50 SER cc_start: 0.9207 (t) cc_final: 0.8646 (p) REVERT: 7 93 GLU cc_start: 0.8012 (tm-30) cc_final: 0.7210 (tm-30) REVERT: 7 106 GLU cc_start: 0.7844 (OUTLIER) cc_final: 0.7616 (mp0) REVERT: 7 116 LEU cc_start: 0.9146 (tp) cc_final: 0.8587 (tp) REVERT: 7 120 MET cc_start: 0.8994 (mpp) cc_final: 0.8287 (mpp) REVERT: 7 121 GLN cc_start: 0.8844 (tp40) cc_final: 0.8348 (mp10) REVERT: 7 134 TYR cc_start: 0.8407 (m-80) cc_final: 0.8009 (m-10) REVERT: 7 135 ILE cc_start: 0.9169 (mp) cc_final: 0.8635 (tp) REVERT: 8 15 ASP cc_start: 0.9134 (p0) cc_final: 0.8820 (p0) REVERT: 8 38 LYS cc_start: 0.8882 (tptm) cc_final: 0.8409 (tppt) REVERT: 8 79 LEU cc_start: 0.9544 (OUTLIER) cc_final: 0.9328 (tt) REVERT: 8 116 LYS cc_start: 0.9079 (mttp) cc_final: 0.8818 (mttp) REVERT: 8 127 LYS cc_start: 0.9438 (tmmt) cc_final: 0.9006 (pttt) REVERT: c 48 LYS cc_start: 0.8674 (tppt) cc_final: 0.8354 (tppt) REVERT: c 85 GLN cc_start: 0.8871 (OUTLIER) cc_final: 0.8282 (mt0) REVERT: c 106 GLU cc_start: 0.7857 (pp20) cc_final: 0.7518 (pp20) REVERT: c 134 TYR cc_start: 0.8460 (OUTLIER) cc_final: 0.7409 (m-80) REVERT: c 135 ILE cc_start: 0.9489 (mp) cc_final: 0.9280 (tp) REVERT: d 100 PHE cc_start: 0.8919 (t80) cc_final: 0.8712 (t80) REVERT: d 143 ASP cc_start: 0.8215 (t70) cc_final: 0.7770 (t70) REVERT: g 85 GLN cc_start: 0.8824 (OUTLIER) cc_final: 0.7811 (mt0) REVERT: g 89 MET cc_start: 0.8797 (mtm) cc_final: 0.8088 (mtm) REVERT: g 106 GLU cc_start: 0.8007 (OUTLIER) cc_final: 0.7099 (pp20) REVERT: g 113 ASP cc_start: 0.9304 (t0) cc_final: 0.9063 (p0) REVERT: g 117 TYR cc_start: 0.8806 (OUTLIER) cc_final: 0.8493 (t80) REVERT: g 123 MET cc_start: 0.8742 (tmm) cc_final: 0.8332 (tmm) REVERT: g 134 TYR cc_start: 0.8579 (OUTLIER) cc_final: 0.7736 (m-10) REVERT: h 54 ASN cc_start: 0.8313 (m110) cc_final: 0.7993 (m110) REVERT: k 24 ASN cc_start: 0.9174 (m-40) cc_final: 0.8069 (m-40) REVERT: l 24 LEU cc_start: 0.9008 (OUTLIER) cc_final: 0.8747 (mt) REVERT: l 62 GLN cc_start: 0.8461 (tp40) cc_final: 0.8245 (tp-100) REVERT: l 143 ASP cc_start: 0.9284 (t70) cc_final: 0.8925 (t0) REVERT: o 47 ASP cc_start: 0.7585 (m-30) cc_final: 0.6647 (m-30) REVERT: o 106 GLU cc_start: 0.8892 (tp30) cc_final: 0.8222 (tp30) REVERT: o 110 GLN cc_start: 0.9265 (mm110) cc_final: 0.8462 (mp10) REVERT: o 113 ASP cc_start: 0.9432 (t70) cc_final: 0.9209 (t0) REVERT: o 114 ASN cc_start: 0.9236 (m-40) cc_final: 0.8965 (m110) REVERT: o 121 GLN cc_start: 0.9143 (mm-40) cc_final: 0.8770 (mm-40) REVERT: p 39 GLU cc_start: 0.8743 (tp30) cc_final: 0.8286 (tp30) REVERT: p 43 GLN cc_start: 0.9180 (mp10) cc_final: 0.8839 (mp10) REVERT: p 57 THR cc_start: 0.8864 (m) cc_final: 0.8562 (p) REVERT: p 62 GLN cc_start: 0.8969 (tp40) cc_final: 0.8344 (tp-100) REVERT: p 127 LYS cc_start: 0.9260 (tmmt) cc_final: 0.8946 (ttmt) REVERT: s 10 GLN cc_start: 0.7954 (tp-100) cc_final: 0.7718 (tp40) REVERT: s 41 TRP cc_start: 0.5301 (t60) cc_final: 0.4903 (t60) REVERT: s 93 GLU cc_start: 0.8125 (tt0) cc_final: 0.7690 (tm-30) REVERT: s 111 MET cc_start: 0.8895 (ttm) cc_final: 0.8669 (ttm) REVERT: s 113 ASP cc_start: 0.8659 (m-30) cc_final: 0.8427 (m-30) REVERT: s 114 ASN cc_start: 0.9198 (m-40) cc_final: 0.8823 (m110) REVERT: s 123 MET cc_start: 0.8441 (OUTLIER) cc_final: 0.8161 (tmm) REVERT: s 158 GLU cc_start: 0.9018 (pt0) cc_final: 0.8664 (pp20) REVERT: t 13 ARG cc_start: 0.7973 (mtm-85) cc_final: 0.7642 (mtm180) REVERT: t 39 GLU cc_start: 0.8209 (tp30) cc_final: 0.7885 (tp30) REVERT: t 43 GLN cc_start: 0.8739 (mp10) cc_final: 0.8437 (mp10) REVERT: t 81 GLN cc_start: 0.8224 (OUTLIER) cc_final: 0.7736 (pm20) REVERT: t 127 LYS cc_start: 0.9439 (tmmt) cc_final: 0.9213 (ttpt) REVERT: t 192 SER cc_start: 0.8087 (OUTLIER) cc_final: 0.7092 (t) REVERT: w 28 THR cc_start: 0.8726 (m) cc_final: 0.8374 (m) REVERT: w 58 ILE cc_start: 0.9493 (tp) cc_final: 0.9249 (tp) REVERT: w 85 GLN cc_start: 0.8102 (OUTLIER) cc_final: 0.7855 (mt0) REVERT: w 89 MET cc_start: 0.8899 (mtt) cc_final: 0.8628 (mtt) REVERT: w 93 GLU cc_start: 0.8138 (tt0) cc_final: 0.7705 (tm-30) REVERT: w 121 GLN cc_start: 0.8672 (OUTLIER) cc_final: 0.8447 (mm110) REVERT: w 142 ASP cc_start: 0.9087 (p0) cc_final: 0.8820 (p0) REVERT: w 149 ASP cc_start: 0.8783 (t0) cc_final: 0.8496 (t0) REVERT: w 152 LYS cc_start: 0.9093 (ptpp) cc_final: 0.8712 (mmmm) REVERT: w 156 ASP cc_start: 0.9130 (m-30) cc_final: 0.8762 (m-30) REVERT: w 158 GLU cc_start: 0.8978 (OUTLIER) cc_final: 0.8712 (pm20) REVERT: x 11 ASP cc_start: 0.8545 (m-30) cc_final: 0.8137 (m-30) REVERT: x 35 ASP cc_start: 0.9089 (OUTLIER) cc_final: 0.8600 (p0) REVERT: x 54 ASN cc_start: 0.8353 (m110) cc_final: 0.8078 (m110) REVERT: x 61 ASN cc_start: 0.8651 (t0) cc_final: 0.8310 (t0) REVERT: x 156 ARG cc_start: 0.8228 (tmm160) cc_final: 0.7764 (tmm160) REVERT: x 157 LYS cc_start: 0.8784 (ptpp) cc_final: 0.8271 (mtmm) REVERT: x 187 PHE cc_start: 0.7888 (OUTLIER) cc_final: 0.7567 (t80) REVERT: AA 60 ASP cc_start: 0.9136 (OUTLIER) cc_final: 0.8815 (m-30) REVERT: AA 62 GLN cc_start: 0.8346 (mm110) cc_final: 0.8133 (mm-40) REVERT: AA 85 GLN cc_start: 0.8743 (OUTLIER) cc_final: 0.8404 (mt0) REVERT: AA 93 GLU cc_start: 0.7996 (tt0) cc_final: 0.7632 (tm-30) REVERT: AA 123 MET cc_start: 0.9067 (tmm) cc_final: 0.8651 (tmm) REVERT: AA 154 LEU cc_start: 0.8944 (tp) cc_final: 0.8502 (tt) REVERT: AA 158 GLU cc_start: 0.9277 (pm20) cc_final: 0.9047 (pm20) REVERT: AB 34 GLU cc_start: 0.8405 (pm20) cc_final: 0.7935 (pp20) REVERT: AB 54 ASN cc_start: 0.8105 (m110) cc_final: 0.7774 (m110) REVERT: AB 62 GLN cc_start: 0.8546 (mm110) cc_final: 0.8216 (mm-40) REVERT: AB 102 TYR cc_start: 0.9314 (t80) cc_final: 0.9009 (t80) REVERT: AB 111 GLN cc_start: 0.8796 (pp30) cc_final: 0.8107 (pp30) REVERT: AB 124 ASN cc_start: 0.9254 (m-40) cc_final: 0.8945 (m-40) REVERT: AB 191 GLU cc_start: 0.8850 (mp0) cc_final: 0.8600 (mp0) REVERT: A 36 VAL cc_start: 0.9465 (t) cc_final: 0.9174 (p) REVERT: A 69 GLN cc_start: 0.9224 (tp-100) cc_final: 0.8564 (tm-30) REVERT: A 76 GLU cc_start: 0.8976 (tp30) cc_final: 0.8633 (tp30) REVERT: A 93 GLU cc_start: 0.8178 (tt0) cc_final: 0.7772 (tm-30) REVERT: A 106 GLU cc_start: 0.7933 (mp0) cc_final: 0.7679 (mp0) REVERT: A 120 MET cc_start: 0.8177 (OUTLIER) cc_final: 0.7836 (mpp) REVERT: A 149 ASP cc_start: 0.8916 (t0) cc_final: 0.8688 (t0) REVERT: A 152 LYS cc_start: 0.9017 (ptpp) cc_final: 0.8631 (mtmm) REVERT: A 156 ASP cc_start: 0.9145 (m-30) cc_final: 0.8758 (m-30) REVERT: A 164 ARG cc_start: 0.8016 (tpt90) cc_final: 0.7719 (tpt90) REVERT: a 15 ASP cc_start: 0.8874 (p0) cc_final: 0.8613 (p0) REVERT: AE 36 VAL cc_start: 0.9409 (OUTLIER) cc_final: 0.9122 (p) REVERT: AE 53 GLU cc_start: 0.8868 (mm-30) cc_final: 0.8582 (mm-30) REVERT: AE 85 GLN cc_start: 0.8830 (OUTLIER) cc_final: 0.8446 (mt0) REVERT: AE 113 ASP cc_start: 0.9035 (m-30) cc_final: 0.8795 (m-30) REVERT: AE 138 PHE cc_start: 0.8898 (m-10) cc_final: 0.8586 (m-10) REVERT: AE 158 GLU cc_start: 0.8887 (OUTLIER) cc_final: 0.8463 (pp20) REVERT: AE 159 ASP cc_start: 0.9588 (p0) cc_final: 0.9302 (p0) REVERT: AF 62 GLN cc_start: 0.8966 (mm-40) cc_final: 0.8555 (mm-40) REVERT: AF 96 GLU cc_start: 0.8889 (mt-10) cc_final: 0.8575 (mp0) REVERT: AF 198 GLU cc_start: 0.8533 (tp30) cc_final: 0.8327 (tm-30) REVERT: AF 199 GLU cc_start: 0.8847 (tm-30) cc_final: 0.8421 (tm-30) REVERT: AI 24 ASN cc_start: 0.9258 (t0) cc_final: 0.8818 (t0) REVERT: AI 113 ASP cc_start: 0.9279 (m-30) cc_final: 0.8894 (p0) REVERT: AI 142 ASP cc_start: 0.9176 (p0) cc_final: 0.8860 (p0) REVERT: AI 146 HIS cc_start: 0.8700 (p-80) cc_final: 0.8316 (p-80) REVERT: AI 152 LYS cc_start: 0.9374 (mmtp) cc_final: 0.9127 (mmtp) REVERT: AI 158 GLU cc_start: 0.9124 (OUTLIER) cc_final: 0.8507 (pm20) REVERT: AJ 34 GLU cc_start: 0.7360 (mm-30) cc_final: 0.7030 (tp30) REVERT: AJ 62 GLN cc_start: 0.9001 (mm-40) cc_final: 0.8555 (mm-40) REVERT: AJ 104 LYS cc_start: 0.9296 (OUTLIER) cc_final: 0.9002 (tmtt) REVERT: AJ 144 GLU cc_start: 0.8786 (mt-10) cc_final: 0.8424 (pm20) REVERT: AJ 152 ASP cc_start: 0.8377 (p0) cc_final: 0.8131 (p0) REVERT: AM 106 GLU cc_start: 0.6708 (mp0) cc_final: 0.6353 (mp0) REVERT: AM 117 TYR cc_start: 0.8711 (OUTLIER) cc_final: 0.8391 (t80) REVERT: AM 120 MET cc_start: 0.8686 (mpp) cc_final: 0.8381 (mpp) REVERT: AM 123 MET cc_start: 0.9095 (tmm) cc_final: 0.8681 (tmm) REVERT: AM 149 ASP cc_start: 0.8517 (t0) cc_final: 0.7844 (t0) REVERT: AM 152 LYS cc_start: 0.9153 (ptpp) cc_final: 0.8793 (mmtp) REVERT: AN 13 ARG cc_start: 0.7994 (mtm110) cc_final: 0.7639 (mtm110) REVERT: AN 127 LYS cc_start: 0.9372 (tmmt) cc_final: 0.8979 (pttt) REVERT: AQ 41 TRP cc_start: 0.5032 (t60) cc_final: 0.4813 (t60) REVERT: AQ 69 GLN cc_start: 0.9201 (tp40) cc_final: 0.8895 (tp40) REVERT: AQ 91 TYR cc_start: 0.8407 (OUTLIER) cc_final: 0.7950 (t80) REVERT: AQ 112 HIS cc_start: 0.8342 (t-90) cc_final: 0.7981 (t-90) REVERT: AQ 120 MET cc_start: 0.8823 (mpp) cc_final: 0.8555 (mpp) REVERT: AQ 123 MET cc_start: 0.8940 (tmm) cc_final: 0.8559 (tmm) REVERT: AQ 147 THR cc_start: 0.9060 (p) cc_final: 0.8768 (t) REVERT: AQ 158 GLU cc_start: 0.7271 (OUTLIER) cc_final: 0.6495 (mt-10) REVERT: AR 96 GLU cc_start: 0.8125 (mm-30) cc_final: 0.7742 (mm-30) REVERT: AR 143 ASP cc_start: 0.8751 (t70) cc_final: 0.8481 (t70) REVERT: AU 28 THR cc_start: 0.8770 (m) cc_final: 0.8478 (m) REVERT: AU 89 MET cc_start: 0.8481 (mtm) cc_final: 0.8209 (mtm) REVERT: AU 110 GLN cc_start: 0.8401 (OUTLIER) cc_final: 0.8090 (tt0) REVERT: AU 113 ASP cc_start: 0.9200 (t0) cc_final: 0.8871 (t0) REVERT: AV 127 LYS cc_start: 0.9430 (tmmt) cc_final: 0.9012 (ttpt) REVERT: AV 143 ASP cc_start: 0.8632 (t70) cc_final: 0.8271 (t70) REVERT: AY 23 MET cc_start: 0.7420 (mtm) cc_final: 0.6993 (ttp) REVERT: AY 91 TYR cc_start: 0.8964 (OUTLIER) cc_final: 0.8294 (t80) REVERT: AZ 58 LYS cc_start: 0.8922 (mmmm) cc_final: 0.8509 (mmmm) REVERT: AZ 62 GLN cc_start: 0.8704 (mm110) cc_final: 0.8296 (mm-40) REVERT: AZ 105 TYR cc_start: 0.7732 (OUTLIER) cc_final: 0.6641 (t80) REVERT: AZ 121 GLU cc_start: 0.8913 (tp30) cc_final: 0.8239 (tp30) REVERT: A2 50 SER cc_start: 0.9495 (t) cc_final: 0.9061 (t) REVERT: A2 76 GLU cc_start: 0.9055 (tp30) cc_final: 0.8820 (tp30) REVERT: A2 123 MET cc_start: 0.8609 (tmm) cc_final: 0.8384 (tmm) REVERT: A2 159 ASP cc_start: 0.9105 (p0) cc_final: 0.8771 (p0) REVERT: A3 61 ASN cc_start: 0.9178 (m-40) cc_final: 0.8936 (m-40) REVERT: A3 108 ARG cc_start: 0.9118 (mtt90) cc_final: 0.8861 (mtt-85) REVERT: A6 32 LEU cc_start: 0.9257 (OUTLIER) cc_final: 0.8955 (mt) REVERT: A6 110 GLN cc_start: 0.8378 (OUTLIER) cc_final: 0.7441 (tt0) REVERT: A6 117 TYR cc_start: 0.8644 (m-80) cc_final: 0.8287 (m-80) REVERT: A6 142 ASP cc_start: 0.9309 (p0) cc_final: 0.8724 (p0) REVERT: A7 15 ASP cc_start: 0.9150 (p0) cc_final: 0.8807 (p0) REVERT: A7 35 ASP cc_start: 0.8429 (p0) cc_final: 0.8008 (p0) REVERT: A7 42 GLU cc_start: 0.8610 (mm-30) cc_final: 0.8269 (mm-30) REVERT: A7 121 GLU cc_start: 0.8614 (tp30) cc_final: 0.8163 (tp30) REVERT: A7 152 ASP cc_start: 0.8918 (p0) cc_final: 0.8669 (p0) REVERT: A7 192 SER cc_start: 0.8713 (m) cc_final: 0.8228 (t) REVERT: BA 134 TYR cc_start: 0.8231 (m-10) cc_final: 0.8019 (m-10) REVERT: BA 152 LYS cc_start: 0.9304 (ptpp) cc_final: 0.9046 (ptpp) REVERT: BB 10 PHE cc_start: 0.8881 (m-80) cc_final: 0.8068 (m-10) REVERT: BB 49 GLU cc_start: 0.8279 (pt0) cc_final: 0.7915 (pt0) REVERT: BB 50 LYS cc_start: 0.9142 (ttmm) cc_final: 0.8872 (tppp) REVERT: BB 143 ASP cc_start: 0.8361 (t70) cc_final: 0.7991 (t70) REVERT: BB 187 PHE cc_start: 0.8071 (OUTLIER) cc_final: 0.7609 (t80) REVERT: BB 194 TYR cc_start: 0.8511 (m-80) cc_final: 0.8125 (m-80) REVERT: BE 93 GLU cc_start: 0.6964 (tt0) cc_final: 0.6200 (tm-30) REVERT: BE 113 ASP cc_start: 0.9054 (m-30) cc_final: 0.8776 (p0) REVERT: BE 152 LYS cc_start: 0.9273 (ptpp) cc_final: 0.8882 (ptpp) REVERT: BE 154 LEU cc_start: 0.9255 (mt) cc_final: 0.8730 (mt) REVERT: BE 156 ASP cc_start: 0.9159 (m-30) cc_final: 0.8855 (m-30) REVERT: BE 157 ILE cc_start: 0.9737 (mm) cc_final: 0.9440 (mt) REVERT: BE 158 GLU cc_start: 0.8093 (OUTLIER) cc_final: 0.7835 (mp0) REVERT: BE 164 ARG cc_start: 0.9081 (tpm170) cc_final: 0.8809 (tpp80) REVERT: BF 13 ARG cc_start: 0.8958 (mtm110) cc_final: 0.8728 (mtm110) REVERT: BF 50 LYS cc_start: 0.8807 (mmtm) cc_final: 0.8516 (mmtm) REVERT: BF 194 TYR cc_start: 0.8662 (m-80) cc_final: 0.8318 (m-80) REVERT: BI 48 LYS cc_start: 0.8759 (tppt) cc_final: 0.8020 (tppp) REVERT: BI 69 GLN cc_start: 0.9067 (tp40) cc_final: 0.8736 (tm-30) REVERT: BI 88 LEU cc_start: 0.9447 (tp) cc_final: 0.9177 (tt) REVERT: BI 113 ASP cc_start: 0.8688 (m-30) cc_final: 0.8475 (m-30) REVERT: BI 119 LEU cc_start: 0.8827 (mm) cc_final: 0.8627 (mt) REVERT: BI 139 ILE cc_start: 0.9387 (mt) cc_final: 0.8882 (tp) REVERT: BI 142 ASP cc_start: 0.9224 (p0) cc_final: 0.8756 (p0) REVERT: BI 152 LYS cc_start: 0.9180 (mmmm) cc_final: 0.8904 (mmmm) REVERT: BI 155 THR cc_start: 0.9086 (p) cc_final: 0.8701 (p) REVERT: BI 158 GLU cc_start: 0.9116 (OUTLIER) cc_final: 0.8645 (pm20) REVERT: BJ 39 GLU cc_start: 0.7779 (tm-30) cc_final: 0.7561 (tm-30) REVERT: BJ 83 ILE cc_start: 0.9338 (OUTLIER) cc_final: 0.9127 (mt) REVERT: BJ 105 TYR cc_start: 0.8354 (OUTLIER) cc_final: 0.7348 (t80) REVERT: BJ 121 GLU cc_start: 0.8670 (OUTLIER) cc_final: 0.8410 (tp30) REVERT: BJ 127 LYS cc_start: 0.9291 (tmmt) cc_final: 0.8852 (pttm) REVERT: BJ 142 LEU cc_start: 0.9133 (tp) cc_final: 0.8885 (tp) REVERT: BJ 192 SER cc_start: 0.8846 (m) cc_final: 0.8301 (t) REVERT: BM 60 ASP cc_start: 0.7448 (t70) cc_final: 0.7037 (t70) REVERT: BM 76 GLU cc_start: 0.8532 (pp20) cc_final: 0.8124 (pp20) REVERT: BM 93 GLU cc_start: 0.7165 (tt0) cc_final: 0.6410 (tm-30) REVERT: BM 96 VAL cc_start: 0.8831 (OUTLIER) cc_final: 0.8565 (p) REVERT: BM 117 TYR cc_start: 0.8275 (t80) cc_final: 0.8074 (t80) REVERT: BM 158 GLU cc_start: 0.9260 (pp20) cc_final: 0.9012 (pp20) REVERT: BN 77 PHE cc_start: 0.7789 (t80) cc_final: 0.7373 (t80) REVERT: BN 121 GLU cc_start: 0.9129 (mp0) cc_final: 0.8848 (mm-30) REVERT: BN 129 ILE cc_start: 0.9308 (mm) cc_final: 0.9059 (mm) REVERT: BN 192 SER cc_start: 0.8179 (m) cc_final: 0.7764 (t) REVERT: BQ 49 LEU cc_start: 0.8823 (tt) cc_final: 0.8603 (tp) REVERT: BQ 91 TYR cc_start: 0.8545 (t80) cc_final: 0.8152 (t80) REVERT: BQ 93 GLU cc_start: 0.7800 (tt0) cc_final: 0.7590 (tm-30) REVERT: BR 13 ARG cc_start: 0.7528 (mtm110) cc_final: 0.7051 (ptt90) REVERT: BR 16 THR cc_start: 0.8814 (OUTLIER) cc_final: 0.8530 (m) REVERT: BR 81 GLN cc_start: 0.8593 (pp30) cc_final: 0.8172 (pm20) REVERT: BR 121 GLU cc_start: 0.8518 (tp30) cc_final: 0.8230 (tm-30) REVERT: BR 144 GLU cc_start: 0.9288 (pp20) cc_final: 0.8795 (pp20) REVERT: BR 157 LYS cc_start: 0.9046 (pttm) cc_final: 0.8651 (pttm) REVERT: BR 198 GLU cc_start: 0.8195 (mt-10) cc_final: 0.7888 (mp0) REVERT: BU 10 GLN cc_start: 0.8201 (tm-30) cc_final: 0.7893 (tm-30) REVERT: BU 53 GLU cc_start: 0.8357 (mt-10) cc_final: 0.8009 (mt-10) REVERT: BU 85 GLN cc_start: 0.8440 (mt0) cc_final: 0.8169 (mt0) REVERT: BU 102 ASP cc_start: 0.7829 (p0) cc_final: 0.7491 (p0) REVERT: BU 111 MET cc_start: 0.9185 (tmm) cc_final: 0.8919 (tmm) REVERT: BU 113 ASP cc_start: 0.9067 (t0) cc_final: 0.7508 (t0) REVERT: BU 152 LYS cc_start: 0.9382 (pttm) cc_final: 0.9139 (mtmm) REVERT: BU 158 GLU cc_start: 0.9254 (pm20) cc_final: 0.8992 (pm20) REVERT: BV 67 LEU cc_start: 0.9426 (OUTLIER) cc_final: 0.9165 (tt) outliers start: 590 outliers final: 471 residues processed: 3011 average time/residue: 0.8798 time to fit residues: 4623.5479 Evaluate side-chains 3168 residues out of total 8850 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 523 poor density : 2645 time to evaluate : 7.774 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 8 LEU Chi-restraints excluded: chain D residue 31 VAL Chi-restraints excluded: chain D residue 54 THR Chi-restraints excluded: chain D residue 70 VAL Chi-restraints excluded: chain D residue 83 THR Chi-restraints excluded: chain D residue 85 GLN Chi-restraints excluded: chain D residue 100 ILE Chi-restraints excluded: chain D residue 119 LEU Chi-restraints excluded: chain D residue 120 MET Chi-restraints excluded: chain D residue 158 GLU Chi-restraints excluded: chain E residue 29 VAL Chi-restraints excluded: chain E residue 70 SER Chi-restraints excluded: chain E residue 105 TYR Chi-restraints excluded: chain E residue 113 ASN Chi-restraints excluded: chain E residue 124 ASN Chi-restraints excluded: chain E residue 140 THR Chi-restraints excluded: chain E residue 148 ILE Chi-restraints excluded: chain E residue 155 VAL Chi-restraints excluded: chain E residue 180 HIS Chi-restraints excluded: chain E residue 195 SER Chi-restraints excluded: chain H residue 8 LEU Chi-restraints excluded: chain H residue 22 THR Chi-restraints excluded: chain H residue 31 VAL Chi-restraints excluded: chain H residue 46 ILE Chi-restraints excluded: chain H residue 54 THR Chi-restraints excluded: chain H residue 96 VAL Chi-restraints excluded: chain H residue 120 MET Chi-restraints excluded: chain H residue 137 VAL Chi-restraints excluded: chain H residue 149 ASP Chi-restraints excluded: chain I residue 14 ASN Chi-restraints excluded: chain I residue 113 ASN Chi-restraints excluded: chain I residue 115 VAL Chi-restraints excluded: chain I residue 127 LYS Chi-restraints excluded: chain I residue 140 THR Chi-restraints excluded: chain I residue 184 THR Chi-restraints excluded: chain L residue 44 LYS Chi-restraints excluded: chain L residue 46 ILE Chi-restraints excluded: chain L residue 85 GLN Chi-restraints excluded: chain L residue 88 LEU Chi-restraints excluded: chain L residue 95 VAL Chi-restraints excluded: chain L residue 116 LEU Chi-restraints excluded: chain L residue 117 TYR Chi-restraints excluded: chain L residue 121 GLN Chi-restraints excluded: chain L residue 137 VAL Chi-restraints excluded: chain L residue 145 THR Chi-restraints excluded: chain L residue 147 THR Chi-restraints excluded: chain L residue 151 SER Chi-restraints excluded: chain L residue 154 LEU Chi-restraints excluded: chain M residue 63 LEU Chi-restraints excluded: chain M residue 70 SER Chi-restraints excluded: chain M residue 82 ILE Chi-restraints excluded: chain M residue 140 THR Chi-restraints excluded: chain M residue 146 ASN Chi-restraints excluded: chain M residue 184 THR Chi-restraints excluded: chain M residue 187 PHE Chi-restraints excluded: chain P residue 42 VAL Chi-restraints excluded: chain P residue 54 THR Chi-restraints excluded: chain P residue 70 VAL Chi-restraints excluded: chain P residue 80 ILE Chi-restraints excluded: chain P residue 147 THR Chi-restraints excluded: chain Q residue 14 ASN Chi-restraints excluded: chain Q residue 16 THR Chi-restraints excluded: chain Q residue 57 THR Chi-restraints excluded: chain Q residue 63 LEU Chi-restraints excluded: chain Q residue 65 THR Chi-restraints excluded: chain Q residue 119 LEU Chi-restraints excluded: chain Q residue 146 ASN Chi-restraints excluded: chain Q residue 152 ASP Chi-restraints excluded: chain Q residue 197 LEU Chi-restraints excluded: chain T residue 32 LEU Chi-restraints excluded: chain T residue 41 TRP Chi-restraints excluded: chain T residue 42 VAL Chi-restraints excluded: chain T residue 47 ASP Chi-restraints excluded: chain T residue 66 LEU Chi-restraints excluded: chain T residue 120 MET Chi-restraints excluded: chain T residue 137 VAL Chi-restraints excluded: chain T residue 162 LEU Chi-restraints excluded: chain U residue 14 ASN Chi-restraints excluded: chain U residue 16 THR Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain U residue 82 ILE Chi-restraints excluded: chain U residue 168 ILE Chi-restraints excluded: chain U residue 177 THR Chi-restraints excluded: chain U residue 184 THR Chi-restraints excluded: chain U residue 197 LEU Chi-restraints excluded: chain X residue 59 SER Chi-restraints excluded: chain X residue 100 ILE Chi-restraints excluded: chain X residue 120 MET Chi-restraints excluded: chain X residue 137 VAL Chi-restraints excluded: chain X residue 148 VAL Chi-restraints excluded: chain X residue 158 GLU Chi-restraints excluded: chain Y residue 14 ASN Chi-restraints excluded: chain Y residue 16 THR Chi-restraints excluded: chain Y residue 35 ASP Chi-restraints excluded: chain Y residue 66 THR Chi-restraints excluded: chain Y residue 82 ILE Chi-restraints excluded: chain Y residue 83 ILE Chi-restraints excluded: chain Y residue 124 ASN Chi-restraints excluded: chain Y residue 142 LEU Chi-restraints excluded: chain Y residue 170 LEU Chi-restraints excluded: chain Y residue 187 PHE Chi-restraints excluded: chain 3 residue 22 THR Chi-restraints excluded: chain 3 residue 32 LEU Chi-restraints excluded: chain 3 residue 47 ASP Chi-restraints excluded: chain 3 residue 59 SER Chi-restraints excluded: chain 3 residue 64 SER Chi-restraints excluded: chain 3 residue 96 VAL Chi-restraints excluded: chain 3 residue 101 LEU Chi-restraints excluded: chain 3 residue 117 TYR Chi-restraints excluded: chain 3 residue 120 MET Chi-restraints excluded: chain 4 residue 24 LEU Chi-restraints excluded: chain 4 residue 47 ASN Chi-restraints excluded: chain 4 residue 67 LEU Chi-restraints excluded: chain 4 residue 83 ILE Chi-restraints excluded: chain 4 residue 113 ASN Chi-restraints excluded: chain 4 residue 136 GLU Chi-restraints excluded: chain 4 residue 178 THR Chi-restraints excluded: chain 7 residue 28 THR Chi-restraints excluded: chain 7 residue 46 ILE Chi-restraints excluded: chain 7 residue 54 THR Chi-restraints excluded: chain 7 residue 66 LEU Chi-restraints excluded: chain 7 residue 80 ILE Chi-restraints excluded: chain 7 residue 106 GLU Chi-restraints excluded: chain 7 residue 147 THR Chi-restraints excluded: chain 7 residue 148 VAL Chi-restraints excluded: chain 7 residue 161 LEU Chi-restraints excluded: chain 8 residue 13 ARG Chi-restraints excluded: chain 8 residue 14 ASN Chi-restraints excluded: chain 8 residue 79 LEU Chi-restraints excluded: chain 8 residue 81 GLN Chi-restraints excluded: chain 8 residue 83 ILE Chi-restraints excluded: chain 8 residue 113 ASN Chi-restraints excluded: chain 8 residue 140 THR Chi-restraints excluded: chain 8 residue 180 HIS Chi-restraints excluded: chain 8 residue 195 SER Chi-restraints excluded: chain c residue 8 LEU Chi-restraints excluded: chain c residue 54 THR Chi-restraints excluded: chain c residue 66 LEU Chi-restraints excluded: chain c residue 85 GLN Chi-restraints excluded: chain c residue 100 ILE Chi-restraints excluded: chain c residue 101 LEU Chi-restraints excluded: chain c residue 110 GLN Chi-restraints excluded: chain c residue 134 TYR Chi-restraints excluded: chain c residue 153 VAL Chi-restraints excluded: chain d residue 14 ASN Chi-restraints excluded: chain d residue 29 VAL Chi-restraints excluded: chain d residue 63 LEU Chi-restraints excluded: chain d residue 66 THR Chi-restraints excluded: chain d residue 177 THR Chi-restraints excluded: chain d residue 184 THR Chi-restraints excluded: chain g residue 47 ASP Chi-restraints excluded: chain g residue 66 LEU Chi-restraints excluded: chain g residue 85 GLN Chi-restraints excluded: chain g residue 100 ILE Chi-restraints excluded: chain g residue 101 LEU Chi-restraints excluded: chain g residue 106 GLU Chi-restraints excluded: chain g residue 109 THR Chi-restraints excluded: chain g residue 117 TYR Chi-restraints excluded: chain g residue 134 TYR Chi-restraints excluded: chain g residue 146 HIS Chi-restraints excluded: chain h residue 70 SER Chi-restraints excluded: chain h residue 82 ILE Chi-restraints excluded: chain h residue 157 LYS Chi-restraints excluded: chain h residue 175 ILE Chi-restraints excluded: chain h residue 177 THR Chi-restraints excluded: chain h residue 178 THR Chi-restraints excluded: chain h residue 187 PHE Chi-restraints excluded: chain k residue 70 VAL Chi-restraints excluded: chain k residue 88 LEU Chi-restraints excluded: chain k residue 100 ILE Chi-restraints excluded: chain k residue 101 LEU Chi-restraints excluded: chain k residue 109 THR Chi-restraints excluded: chain k residue 110 GLN Chi-restraints excluded: chain k residue 117 TYR Chi-restraints excluded: chain k residue 120 MET Chi-restraints excluded: chain k residue 137 VAL Chi-restraints excluded: chain l residue 24 LEU Chi-restraints excluded: chain l residue 29 VAL Chi-restraints excluded: chain l residue 87 ILE Chi-restraints excluded: chain l residue 126 LEU Chi-restraints excluded: chain l residue 146 ASN Chi-restraints excluded: chain l residue 168 ILE Chi-restraints excluded: chain l residue 175 ILE Chi-restraints excluded: chain l residue 177 THR Chi-restraints excluded: chain l residue 187 PHE Chi-restraints excluded: chain l residue 195 SER Chi-restraints excluded: chain o residue 8 LEU Chi-restraints excluded: chain o residue 9 SER Chi-restraints excluded: chain o residue 36 VAL Chi-restraints excluded: chain o residue 54 THR Chi-restraints excluded: chain o residue 64 SER Chi-restraints excluded: chain o residue 76 GLU Chi-restraints excluded: chain o residue 88 LEU Chi-restraints excluded: chain o residue 96 VAL Chi-restraints excluded: chain p residue 14 ASN Chi-restraints excluded: chain p residue 29 VAL Chi-restraints excluded: chain p residue 67 LEU Chi-restraints excluded: chain p residue 113 ASN Chi-restraints excluded: chain p residue 136 GLU Chi-restraints excluded: chain p residue 147 VAL Chi-restraints excluded: chain p residue 163 ASN Chi-restraints excluded: chain p residue 175 ILE Chi-restraints excluded: chain p residue 178 THR Chi-restraints excluded: chain s residue 9 SER Chi-restraints excluded: chain s residue 42 VAL Chi-restraints excluded: chain s residue 85 GLN Chi-restraints excluded: chain s residue 88 LEU Chi-restraints excluded: chain s residue 96 VAL Chi-restraints excluded: chain s residue 100 ILE Chi-restraints excluded: chain s residue 101 LEU Chi-restraints excluded: chain s residue 116 LEU Chi-restraints excluded: chain s residue 123 MET Chi-restraints excluded: chain s residue 135 ILE Chi-restraints excluded: chain s residue 148 VAL Chi-restraints excluded: chain t residue 14 ASN Chi-restraints excluded: chain t residue 24 LEU Chi-restraints excluded: chain t residue 29 VAL Chi-restraints excluded: chain t residue 81 GLN Chi-restraints excluded: chain t residue 105 TYR Chi-restraints excluded: chain t residue 113 ASN Chi-restraints excluded: chain t residue 124 ASN Chi-restraints excluded: chain t residue 140 THR Chi-restraints excluded: chain t residue 142 LEU Chi-restraints excluded: chain t residue 153 ASP Chi-restraints excluded: chain t residue 163 ASN Chi-restraints excluded: chain t residue 175 ILE Chi-restraints excluded: chain t residue 177 THR Chi-restraints excluded: chain t residue 192 SER Chi-restraints excluded: chain t residue 194 TYR Chi-restraints excluded: chain w residue 32 LEU Chi-restraints excluded: chain w residue 41 TRP Chi-restraints excluded: chain w residue 60 ASP Chi-restraints excluded: chain w residue 62 GLN Chi-restraints excluded: chain w residue 83 THR Chi-restraints excluded: chain w residue 85 GLN Chi-restraints excluded: chain w residue 88 LEU Chi-restraints excluded: chain w residue 100 ILE Chi-restraints excluded: chain w residue 121 GLN Chi-restraints excluded: chain w residue 145 THR Chi-restraints excluded: chain w residue 158 GLU Chi-restraints excluded: chain x residue 14 ASN Chi-restraints excluded: chain x residue 27 ILE Chi-restraints excluded: chain x residue 35 ASP Chi-restraints excluded: chain x residue 79 LEU Chi-restraints excluded: chain x residue 133 VAL Chi-restraints excluded: chain x residue 140 THR Chi-restraints excluded: chain x residue 148 ILE Chi-restraints excluded: chain x residue 155 VAL Chi-restraints excluded: chain x residue 178 THR Chi-restraints excluded: chain x residue 187 PHE Chi-restraints excluded: chain x residue 192 SER Chi-restraints excluded: chain x residue 197 LEU Chi-restraints excluded: chain AA residue 8 LEU Chi-restraints excluded: chain AA residue 28 THR Chi-restraints excluded: chain AA residue 32 LEU Chi-restraints excluded: chain AA residue 46 ILE Chi-restraints excluded: chain AA residue 47 ASP Chi-restraints excluded: chain AA residue 54 THR Chi-restraints excluded: chain AA residue 60 ASP Chi-restraints excluded: chain AA residue 66 LEU Chi-restraints excluded: chain AA residue 70 VAL Chi-restraints excluded: chain AA residue 85 GLN Chi-restraints excluded: chain AA residue 109 THR Chi-restraints excluded: chain AA residue 110 GLN Chi-restraints excluded: chain AA residue 111 MET Chi-restraints excluded: chain AA residue 116 LEU Chi-restraints excluded: chain AA residue 120 MET Chi-restraints excluded: chain AB residue 27 ILE Chi-restraints excluded: chain AB residue 83 ILE Chi-restraints excluded: chain AB residue 113 ASN Chi-restraints excluded: chain AB residue 133 VAL Chi-restraints excluded: chain AB residue 136 GLU Chi-restraints excluded: chain AB residue 140 THR Chi-restraints excluded: chain AB residue 142 LEU Chi-restraints excluded: chain AB residue 175 ILE Chi-restraints excluded: chain AB residue 177 THR Chi-restraints excluded: chain AB residue 178 THR Chi-restraints excluded: chain AB residue 184 THR Chi-restraints excluded: chain AB residue 187 PHE Chi-restraints excluded: chain A residue 8 LEU Chi-restraints excluded: chain A residue 28 THR Chi-restraints excluded: chain A residue 42 VAL Chi-restraints excluded: chain A residue 47 ASP Chi-restraints excluded: chain A residue 66 LEU Chi-restraints excluded: chain A residue 91 TYR Chi-restraints excluded: chain A residue 102 ASP Chi-restraints excluded: chain A residue 111 MET Chi-restraints excluded: chain A residue 120 MET Chi-restraints excluded: chain A residue 137 VAL Chi-restraints excluded: chain A residue 153 VAL Chi-restraints excluded: chain a residue 14 ASN Chi-restraints excluded: chain a residue 16 THR Chi-restraints excluded: chain a residue 35 ASP Chi-restraints excluded: chain a residue 83 ILE Chi-restraints excluded: chain a residue 118 ILE Chi-restraints excluded: chain a residue 140 THR Chi-restraints excluded: chain a residue 177 THR Chi-restraints excluded: chain a residue 178 THR Chi-restraints excluded: chain AE residue 36 VAL Chi-restraints excluded: chain AE residue 50 SER Chi-restraints excluded: chain AE residue 64 SER Chi-restraints excluded: chain AE residue 66 LEU Chi-restraints excluded: chain AE residue 85 GLN Chi-restraints excluded: chain AE residue 87 LEU Chi-restraints excluded: chain AE residue 101 LEU Chi-restraints excluded: chain AE residue 137 VAL Chi-restraints excluded: chain AE residue 145 THR Chi-restraints excluded: chain AE residue 149 ASP Chi-restraints excluded: chain AE residue 158 GLU Chi-restraints excluded: chain AF residue 16 THR Chi-restraints excluded: chain AF residue 83 ILE Chi-restraints excluded: chain AF residue 97 THR Chi-restraints excluded: chain AF residue 140 THR Chi-restraints excluded: chain AF residue 161 LEU Chi-restraints excluded: chain AF residue 184 THR Chi-restraints excluded: chain AI residue 42 VAL Chi-restraints excluded: chain AI residue 46 ILE Chi-restraints excluded: chain AI residue 58 ILE Chi-restraints excluded: chain AI residue 83 THR Chi-restraints excluded: chain AI residue 109 THR Chi-restraints excluded: chain AI residue 158 GLU Chi-restraints excluded: chain AJ residue 29 VAL Chi-restraints excluded: chain AJ residue 46 SER Chi-restraints excluded: chain AJ residue 97 THR Chi-restraints excluded: chain AJ residue 104 LYS Chi-restraints excluded: chain AJ residue 105 TYR Chi-restraints excluded: chain AJ residue 127 LYS Chi-restraints excluded: chain AJ residue 175 ILE Chi-restraints excluded: chain AJ residue 187 PHE Chi-restraints excluded: chain AM residue 8 LEU Chi-restraints excluded: chain AM residue 28 THR Chi-restraints excluded: chain AM residue 54 THR Chi-restraints excluded: chain AM residue 70 VAL Chi-restraints excluded: chain AM residue 100 ILE Chi-restraints excluded: chain AM residue 101 LEU Chi-restraints excluded: chain AM residue 117 TYR Chi-restraints excluded: chain AM residue 135 ILE Chi-restraints excluded: chain AM residue 145 THR Chi-restraints excluded: chain AN residue 82 ILE Chi-restraints excluded: chain AN residue 83 ILE Chi-restraints excluded: chain AN residue 122 THR Chi-restraints excluded: chain AQ residue 8 LEU Chi-restraints excluded: chain AQ residue 28 THR Chi-restraints excluded: chain AQ residue 70 VAL Chi-restraints excluded: chain AQ residue 91 TYR Chi-restraints excluded: chain AQ residue 158 GLU Chi-restraints excluded: chain AR residue 29 VAL Chi-restraints excluded: chain AR residue 69 SER Chi-restraints excluded: chain AR residue 113 ASN Chi-restraints excluded: chain AR residue 126 LEU Chi-restraints excluded: chain AR residue 146 ASN Chi-restraints excluded: chain AR residue 147 VAL Chi-restraints excluded: chain AR residue 153 ASP Chi-restraints excluded: chain AR residue 175 ILE Chi-restraints excluded: chain AR residue 177 THR Chi-restraints excluded: chain AR residue 178 THR Chi-restraints excluded: chain AR residue 187 PHE Chi-restraints excluded: chain AU residue 9 SER Chi-restraints excluded: chain AU residue 54 THR Chi-restraints excluded: chain AU residue 88 LEU Chi-restraints excluded: chain AU residue 100 ILE Chi-restraints excluded: chain AU residue 110 GLN Chi-restraints excluded: chain AU residue 120 MET Chi-restraints excluded: chain AU residue 146 HIS Chi-restraints excluded: chain AV residue 14 ASN Chi-restraints excluded: chain AV residue 30 ASN Chi-restraints excluded: chain AV residue 66 THR Chi-restraints excluded: chain AV residue 83 ILE Chi-restraints excluded: chain AV residue 142 LEU Chi-restraints excluded: chain AV residue 147 VAL Chi-restraints excluded: chain AV residue 178 THR Chi-restraints excluded: chain AV residue 180 HIS Chi-restraints excluded: chain AV residue 187 PHE Chi-restraints excluded: chain AY residue 25 VAL Chi-restraints excluded: chain AY residue 28 THR Chi-restraints excluded: chain AY residue 32 LEU Chi-restraints excluded: chain AY residue 46 ILE Chi-restraints excluded: chain AY residue 54 THR Chi-restraints excluded: chain AY residue 91 TYR Chi-restraints excluded: chain AY residue 111 MET Chi-restraints excluded: chain AY residue 117 TYR Chi-restraints excluded: chain AY residue 120 MET Chi-restraints excluded: chain AY residue 137 VAL Chi-restraints excluded: chain AY residue 139 ILE Chi-restraints excluded: chain AY residue 145 THR Chi-restraints excluded: chain AZ residue 14 ASN Chi-restraints excluded: chain AZ residue 24 LEU Chi-restraints excluded: chain AZ residue 30 ASN Chi-restraints excluded: chain AZ residue 65 THR Chi-restraints excluded: chain AZ residue 67 LEU Chi-restraints excluded: chain AZ residue 79 LEU Chi-restraints excluded: chain AZ residue 83 ILE Chi-restraints excluded: chain AZ residue 105 TYR Chi-restraints excluded: chain AZ residue 140 THR Chi-restraints excluded: chain AZ residue 152 ASP Chi-restraints excluded: chain AZ residue 175 ILE Chi-restraints excluded: chain AZ residue 178 THR Chi-restraints excluded: chain AZ residue 184 THR Chi-restraints excluded: chain AZ residue 198 GLU Chi-restraints excluded: chain A2 residue 9 SER Chi-restraints excluded: chain A2 residue 54 THR Chi-restraints excluded: chain A2 residue 116 LEU Chi-restraints excluded: chain A2 residue 137 VAL Chi-restraints excluded: chain A2 residue 139 ILE Chi-restraints excluded: chain A3 residue 14 ASN Chi-restraints excluded: chain A3 residue 57 THR Chi-restraints excluded: chain A3 residue 79 LEU Chi-restraints excluded: chain A3 residue 83 ILE Chi-restraints excluded: chain A3 residue 140 THR Chi-restraints excluded: chain A3 residue 163 ASN Chi-restraints excluded: chain A3 residue 175 ILE Chi-restraints excluded: chain A3 residue 177 THR Chi-restraints excluded: chain A3 residue 187 PHE Chi-restraints excluded: chain A6 residue 32 LEU Chi-restraints excluded: chain A6 residue 54 THR Chi-restraints excluded: chain A6 residue 91 TYR Chi-restraints excluded: chain A6 residue 110 GLN Chi-restraints excluded: chain A6 residue 139 ILE Chi-restraints excluded: chain A7 residue 16 THR Chi-restraints excluded: chain A7 residue 57 THR Chi-restraints excluded: chain A7 residue 66 THR Chi-restraints excluded: chain A7 residue 67 LEU Chi-restraints excluded: chain A7 residue 82 ILE Chi-restraints excluded: chain A7 residue 105 TYR Chi-restraints excluded: chain A7 residue 119 LEU Chi-restraints excluded: chain A7 residue 155 VAL Chi-restraints excluded: chain A7 residue 177 THR Chi-restraints excluded: chain A7 residue 187 PHE Chi-restraints excluded: chain BA residue 88 LEU Chi-restraints excluded: chain BA residue 117 TYR Chi-restraints excluded: chain BB residue 27 ILE Chi-restraints excluded: chain BB residue 40 PHE Chi-restraints excluded: chain BB residue 65 THR Chi-restraints excluded: chain BB residue 82 ILE Chi-restraints excluded: chain BB residue 83 ILE Chi-restraints excluded: chain BB residue 87 ILE Chi-restraints excluded: chain BB residue 97 THR Chi-restraints excluded: chain BB residue 105 TYR Chi-restraints excluded: chain BB residue 180 HIS Chi-restraints excluded: chain BB residue 187 PHE Chi-restraints excluded: chain BE residue 46 ILE Chi-restraints excluded: chain BE residue 54 THR Chi-restraints excluded: chain BE residue 100 ILE Chi-restraints excluded: chain BE residue 116 LEU Chi-restraints excluded: chain BE residue 145 THR Chi-restraints excluded: chain BE residue 146 HIS Chi-restraints excluded: chain BE residue 158 GLU Chi-restraints excluded: chain BF residue 32 MET Chi-restraints excluded: chain BF residue 59 ILE Chi-restraints excluded: chain BF residue 62 GLN Chi-restraints excluded: chain BF residue 66 THR Chi-restraints excluded: chain BF residue 82 ILE Chi-restraints excluded: chain BF residue 118 ILE Chi-restraints excluded: chain BF residue 175 ILE Chi-restraints excluded: chain BF residue 187 PHE Chi-restraints excluded: chain BI residue 8 LEU Chi-restraints excluded: chain BI residue 31 VAL Chi-restraints excluded: chain BI residue 46 ILE Chi-restraints excluded: chain BI residue 95 VAL Chi-restraints excluded: chain BI residue 96 VAL Chi-restraints excluded: chain BI residue 100 ILE Chi-restraints excluded: chain BI residue 154 LEU Chi-restraints excluded: chain BI residue 158 GLU Chi-restraints excluded: chain BJ residue 30 ASN Chi-restraints excluded: chain BJ residue 83 ILE Chi-restraints excluded: chain BJ residue 105 TYR Chi-restraints excluded: chain BJ residue 121 GLU Chi-restraints excluded: chain BJ residue 133 VAL Chi-restraints excluded: chain BJ residue 147 VAL Chi-restraints excluded: chain BJ residue 168 ILE Chi-restraints excluded: chain BJ residue 175 ILE Chi-restraints excluded: chain BJ residue 177 THR Chi-restraints excluded: chain BJ residue 178 THR Chi-restraints excluded: chain BM residue 32 LEU Chi-restraints excluded: chain BM residue 54 THR Chi-restraints excluded: chain BM residue 66 LEU Chi-restraints excluded: chain BM residue 83 THR Chi-restraints excluded: chain BM residue 96 VAL Chi-restraints excluded: chain BM residue 146 HIS Chi-restraints excluded: chain BM residue 162 LEU Chi-restraints excluded: chain BN residue 14 ASN Chi-restraints excluded: chain BN residue 67 LEU Chi-restraints excluded: chain BN residue 130 VAL Chi-restraints excluded: chain BN residue 146 ASN Chi-restraints excluded: chain BN residue 153 ASP Chi-restraints excluded: chain BQ residue 24 ASN Chi-restraints excluded: chain BQ residue 42 VAL Chi-restraints excluded: chain BQ residue 74 VAL Chi-restraints excluded: chain BQ residue 100 ILE Chi-restraints excluded: chain BQ residue 101 LEU Chi-restraints excluded: chain BQ residue 108 LEU Chi-restraints excluded: chain BQ residue 113 ASP Chi-restraints excluded: chain BQ residue 137 VAL Chi-restraints excluded: chain BQ residue 147 THR Chi-restraints excluded: chain BR residue 14 ASN Chi-restraints excluded: chain BR residue 16 THR Chi-restraints excluded: chain BR residue 29 VAL Chi-restraints excluded: chain BR residue 63 LEU Chi-restraints excluded: chain BR residue 113 ASN Chi-restraints excluded: chain BR residue 124 ASN Chi-restraints excluded: chain BR residue 126 LEU Chi-restraints excluded: chain BR residue 175 ILE Chi-restraints excluded: chain BU residue 8 LEU Chi-restraints excluded: chain BU residue 25 VAL Chi-restraints excluded: chain BU residue 46 ILE Chi-restraints excluded: chain BU residue 66 LEU Chi-restraints excluded: chain BU residue 109 THR Chi-restraints excluded: chain BU residue 116 LEU Chi-restraints excluded: chain BU residue 120 MET Chi-restraints excluded: chain BU residue 134 TYR Chi-restraints excluded: chain BU residue 137 VAL Chi-restraints excluded: chain BU residue 139 ILE Chi-restraints excluded: chain BU residue 147 THR Chi-restraints excluded: chain BV residue 14 ASN Chi-restraints excluded: chain BV residue 32 MET Chi-restraints excluded: chain BV residue 66 THR Chi-restraints excluded: chain BV residue 67 LEU Chi-restraints excluded: chain BV residue 82 ILE Chi-restraints excluded: chain BV residue 96 GLU Chi-restraints excluded: chain BV residue 97 THR Chi-restraints excluded: chain BV residue 113 ASN Chi-restraints excluded: chain BV residue 187 PHE Chi-restraints excluded: chain BV residue 197 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1080 random chunks: chunk 946 optimal weight: 3.9990 chunk 997 optimal weight: 1.9990 chunk 909 optimal weight: 9.9990 chunk 970 optimal weight: 10.0000 chunk 996 optimal weight: 10.0000 chunk 583 optimal weight: 7.9990 chunk 422 optimal weight: 0.9980 chunk 761 optimal weight: 3.9990 chunk 297 optimal weight: 5.9990 chunk 876 optimal weight: 8.9990 chunk 917 optimal weight: 6.9990 overall best weight: 3.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 114 ASN I 84 ASN ** I 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 24 ASN L 114 ASN ** P 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 121 GLN U 30 ASN ** U 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 94 HIS ** 4 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 84 ASN ** k 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 61 ASN s 85 GLN ** s 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 10 GLN w 62 GLN AA 98 ASN ** A 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AF 158 ASN ** AI 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 30 HIS AM 62 GLN ** AN 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AV 30 ASN ** AY 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A3 146 ASN A3 163 ASN ** A6 112 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A7 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BA 30 HIS ** BE 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BJ 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BN 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BN 124 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BQ 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BQ 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BR 43 GLN ** BR 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BR 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BU 24 ASN Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8545 moved from start: 0.5919 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.062 101280 Z= 0.278 Angle : 0.763 10.997 140310 Z= 0.405 Chirality : 0.040 0.202 15780 Planarity : 0.004 0.084 15240 Dihedral : 17.549 89.194 20040 Min Nonbonded Distance : 2.059 Molprobity Statistics. All-atom Clashscore : 14.08 Ramachandran Plot: Outliers : 0.44 % Allowed : 7.27 % Favored : 92.28 % Rotamer: Outliers : 6.75 % Allowed : 29.67 % Favored : 63.59 % 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: -0.62 (0.08), residues: 10380 helix: 0.56 (0.07), residues: 6000 sheet: 0.33 (0.25), residues: 360 loop : -2.00 (0.10), residues: 4020 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.037 0.001 TRP 3 41 HIS 0.009 0.001 HISAV 180 PHE 0.026 0.002 PHEAV 100 TYR 0.033 0.002 TYRAM 91 ARG 0.021 0.001 ARGA2 15 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20760 Ramachandran restraints generated. 10380 Oldfield, 0 Emsley, 10380 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20760 Ramachandran restraints generated. 10380 Oldfield, 0 Emsley, 10380 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3322 residues out of total 8850 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 585 poor density : 2737 time to evaluate : 8.248 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 52 GLN cc_start: 0.8812 (mm-40) cc_final: 0.7626 (tt0) REVERT: D 85 GLN cc_start: 0.9192 (OUTLIER) cc_final: 0.8826 (mt0) REVERT: D 110 GLN cc_start: 0.8861 (tp40) cc_final: 0.8306 (tp40) REVERT: D 113 ASP cc_start: 0.8997 (p0) cc_final: 0.8706 (p0) REVERT: D 123 MET cc_start: 0.8069 (tmm) cc_final: 0.7448 (ttt) REVERT: D 152 LYS cc_start: 0.9330 (ptmm) cc_final: 0.8988 (pptt) REVERT: D 154 LEU cc_start: 0.9272 (mt) cc_final: 0.9018 (mt) REVERT: D 158 GLU cc_start: 0.9594 (OUTLIER) cc_final: 0.9348 (pm20) REVERT: E 77 PHE cc_start: 0.8829 (t80) cc_final: 0.6938 (m-10) REVERT: E 105 TYR cc_start: 0.7927 (OUTLIER) cc_final: 0.6558 (t80) REVERT: H 89 MET cc_start: 0.8814 (mtm) cc_final: 0.8049 (mtp) REVERT: H 93 GLU cc_start: 0.7810 (tm-30) cc_final: 0.7378 (tm-30) REVERT: H 110 GLN cc_start: 0.9080 (mm-40) cc_final: 0.8666 (pt0) REVERT: H 121 GLN cc_start: 0.9301 (mm110) cc_final: 0.9061 (mm110) REVERT: H 123 MET cc_start: 0.8087 (tmm) cc_final: 0.7349 (ttt) REVERT: H 158 GLU cc_start: 0.9372 (pm20) cc_final: 0.9002 (pm20) REVERT: I 50 LYS cc_start: 0.9258 (tppp) cc_final: 0.8933 (tppp) REVERT: I 127 LYS cc_start: 0.9026 (OUTLIER) cc_final: 0.8699 (ttmt) REVERT: L 23 MET cc_start: 0.8890 (mmt) cc_final: 0.8688 (mpp) REVERT: L 85 GLN cc_start: 0.8051 (OUTLIER) cc_final: 0.7377 (mt0) REVERT: L 121 GLN cc_start: 0.9150 (OUTLIER) cc_final: 0.8875 (mm110) REVERT: L 123 MET cc_start: 0.8932 (tmm) cc_final: 0.8529 (tmm) REVERT: L 159 ASP cc_start: 0.8709 (p0) cc_final: 0.8455 (p0) REVERT: M 43 GLN cc_start: 0.8584 (mp10) cc_final: 0.8360 (mp10) REVERT: M 63 LEU cc_start: 0.8997 (OUTLIER) cc_final: 0.8230 (tt) REVERT: P 47 ASP cc_start: 0.8031 (t70) cc_final: 0.7811 (t70) REVERT: P 60 ASP cc_start: 0.8307 (t0) cc_final: 0.7665 (t70) REVERT: P 85 GLN cc_start: 0.8778 (mt0) cc_final: 0.8525 (mt0) REVERT: P 89 MET cc_start: 0.9326 (mtt) cc_final: 0.9004 (mtt) REVERT: P 121 GLN cc_start: 0.8398 (tp40) cc_final: 0.7942 (tt0) REVERT: P 159 ASP cc_start: 0.9156 (p0) cc_final: 0.8888 (p0) REVERT: Q 10 PHE cc_start: 0.9063 (m-80) cc_final: 0.8830 (m-10) REVERT: Q 119 LEU cc_start: 0.9410 (OUTLIER) cc_final: 0.9142 (tt) REVERT: Q 127 LYS cc_start: 0.9274 (tmmt) cc_final: 0.9046 (ttpp) REVERT: T 20 ARG cc_start: 0.8911 (mmp80) cc_final: 0.8710 (mmp80) REVERT: T 47 ASP cc_start: 0.9294 (OUTLIER) cc_final: 0.8907 (t0) REVERT: T 93 GLU cc_start: 0.7543 (tt0) cc_final: 0.7038 (tm-30) REVERT: U 43 GLN cc_start: 0.8785 (mp10) cc_final: 0.8348 (mp10) REVERT: X 23 MET cc_start: 0.8623 (ttp) cc_final: 0.7971 (ttp) REVERT: X 93 GLU cc_start: 0.7646 (tt0) cc_final: 0.6639 (tm-30) REVERT: X 94 LYS cc_start: 0.9164 (tptm) cc_final: 0.8662 (tttp) REVERT: X 123 MET cc_start: 0.9043 (tmm) cc_final: 0.8540 (tmm) REVERT: X 134 TYR cc_start: 0.8282 (m-10) cc_final: 0.7918 (m-80) REVERT: X 142 ASP cc_start: 0.9222 (p0) cc_final: 0.8867 (p0) REVERT: X 152 LYS cc_start: 0.8726 (ptpp) cc_final: 0.8225 (ptmm) REVERT: X 156 ASP cc_start: 0.9026 (m-30) cc_final: 0.8253 (m-30) REVERT: X 159 ASP cc_start: 0.9180 (p0) cc_final: 0.8724 (p0) REVERT: X 163 LYS cc_start: 0.9055 (ptpp) cc_final: 0.8758 (ptpt) REVERT: Y 54 ASN cc_start: 0.8264 (m110) cc_final: 0.7889 (m110) REVERT: Y 187 PHE cc_start: 0.7722 (OUTLIER) cc_final: 0.7472 (t80) REVERT: 3 93 GLU cc_start: 0.8052 (tm-30) cc_final: 0.7720 (tm-30) REVERT: 3 98 ASN cc_start: 0.9452 (m-40) cc_final: 0.8783 (m-40) REVERT: 3 142 ASP cc_start: 0.9320 (p0) cc_final: 0.8745 (p0) REVERT: 3 152 LYS cc_start: 0.9463 (mmtp) cc_final: 0.9232 (mmmt) REVERT: 3 164 ARG cc_start: 0.8394 (tpt90) cc_final: 0.8054 (tpt90) REVERT: 4 10 PHE cc_start: 0.9136 (m-80) cc_final: 0.8906 (m-80) REVERT: 4 105 TYR cc_start: 0.8204 (t80) cc_final: 0.7130 (t80) REVERT: 4 161 LEU cc_start: 0.8789 (mp) cc_final: 0.8523 (mp) REVERT: 4 168 ILE cc_start: 0.8866 (tt) cc_final: 0.8593 (tp) REVERT: 7 48 LYS cc_start: 0.8961 (tppt) cc_final: 0.8718 (mmmm) REVERT: 7 50 SER cc_start: 0.9170 (OUTLIER) cc_final: 0.8673 (p) REVERT: 7 93 GLU cc_start: 0.7792 (tm-30) cc_final: 0.7293 (tm-30) REVERT: 7 116 LEU cc_start: 0.9152 (tp) cc_final: 0.8736 (tp) REVERT: 7 121 GLN cc_start: 0.8818 (OUTLIER) cc_final: 0.8463 (mp10) REVERT: 7 134 TYR cc_start: 0.8381 (m-80) cc_final: 0.7955 (m-10) REVERT: 7 135 ILE cc_start: 0.9217 (mp) cc_final: 0.8943 (tp) REVERT: 8 15 ASP cc_start: 0.9115 (p0) cc_final: 0.8818 (p0) REVERT: 8 79 LEU cc_start: 0.9527 (OUTLIER) cc_final: 0.9311 (tt) REVERT: 8 116 LYS cc_start: 0.9073 (mttp) cc_final: 0.8809 (mttp) REVERT: 8 127 LYS cc_start: 0.9438 (tmmt) cc_final: 0.9007 (pttt) REVERT: c 48 LYS cc_start: 0.8660 (tppt) cc_final: 0.8323 (tppt) REVERT: c 85 GLN cc_start: 0.8838 (OUTLIER) cc_final: 0.8167 (mt0) REVERT: c 106 GLU cc_start: 0.7875 (pp20) cc_final: 0.7511 (pp20) REVERT: c 134 TYR cc_start: 0.8479 (OUTLIER) cc_final: 0.7486 (m-80) REVERT: c 135 ILE cc_start: 0.9550 (mp) cc_final: 0.9332 (tp) REVERT: d 121 GLU cc_start: 0.8770 (tp30) cc_final: 0.8563 (tp30) REVERT: d 143 ASP cc_start: 0.8223 (t70) cc_final: 0.7757 (t70) REVERT: g 85 GLN cc_start: 0.8823 (OUTLIER) cc_final: 0.7823 (mt0) REVERT: g 89 MET cc_start: 0.8811 (mtm) cc_final: 0.8160 (mtm) REVERT: g 103 TYR cc_start: 0.8755 (t80) cc_final: 0.8226 (t80) REVERT: g 106 GLU cc_start: 0.7845 (tm-30) cc_final: 0.7027 (tm-30) REVERT: g 117 TYR cc_start: 0.8828 (OUTLIER) cc_final: 0.8499 (t80) REVERT: g 123 MET cc_start: 0.8794 (tmm) cc_final: 0.8406 (tmm) REVERT: g 134 TYR cc_start: 0.8587 (OUTLIER) cc_final: 0.7778 (m-10) REVERT: h 54 ASN cc_start: 0.8323 (m110) cc_final: 0.8009 (m110) REVERT: k 24 ASN cc_start: 0.9155 (m-40) cc_final: 0.8266 (m-40) REVERT: l 24 LEU cc_start: 0.9009 (OUTLIER) cc_final: 0.8753 (mt) REVERT: l 62 GLN cc_start: 0.8478 (tp40) cc_final: 0.8273 (tp-100) REVERT: l 143 ASP cc_start: 0.9283 (t70) cc_final: 0.8929 (t0) REVERT: o 10 GLN cc_start: 0.8813 (tp40) cc_final: 0.8540 (tp40) REVERT: o 47 ASP cc_start: 0.7663 (m-30) cc_final: 0.6356 (m-30) REVERT: o 73 GLN cc_start: 0.8890 (mm-40) cc_final: 0.8441 (tp40) REVERT: o 110 GLN cc_start: 0.9277 (mm110) cc_final: 0.8796 (mp10) REVERT: o 113 ASP cc_start: 0.9438 (t70) cc_final: 0.9194 (t0) REVERT: o 121 GLN cc_start: 0.9134 (mm-40) cc_final: 0.8849 (mm-40) REVERT: p 39 GLU cc_start: 0.8749 (tp30) cc_final: 0.8279 (tp30) REVERT: p 43 GLN cc_start: 0.9177 (mp10) cc_final: 0.8887 (mp10) REVERT: p 57 THR cc_start: 0.8867 (m) cc_final: 0.8569 (p) REVERT: p 62 GLN cc_start: 0.8977 (tp40) cc_final: 0.8346 (tp-100) REVERT: p 127 LYS cc_start: 0.9255 (tmmt) cc_final: 0.8939 (ttmt) REVERT: s 10 GLN cc_start: 0.7949 (tp-100) cc_final: 0.7685 (tp40) REVERT: s 41 TRP cc_start: 0.4946 (t60) cc_final: 0.4482 (t60) REVERT: s 93 GLU cc_start: 0.8171 (tt0) cc_final: 0.7937 (tm-30) REVERT: s 111 MET cc_start: 0.8939 (ttm) cc_final: 0.8738 (ttm) REVERT: s 113 ASP cc_start: 0.8661 (m-30) cc_final: 0.8419 (m-30) REVERT: s 114 ASN cc_start: 0.9221 (m-40) cc_final: 0.8844 (m110) REVERT: s 123 MET cc_start: 0.8434 (OUTLIER) cc_final: 0.8155 (tmm) REVERT: s 158 GLU cc_start: 0.9020 (pt0) cc_final: 0.8673 (pp20) REVERT: t 39 GLU cc_start: 0.8099 (tp30) cc_final: 0.7631 (tp30) REVERT: t 43 GLN cc_start: 0.8668 (mp10) cc_final: 0.8290 (mp10) REVERT: t 127 LYS cc_start: 0.9458 (tmmt) cc_final: 0.9228 (ttpt) REVERT: t 192 SER cc_start: 0.8097 (OUTLIER) cc_final: 0.6900 (t) REVERT: t 199 GLU cc_start: 0.9137 (tp30) cc_final: 0.8908 (tp30) REVERT: w 28 THR cc_start: 0.8737 (m) cc_final: 0.8386 (m) REVERT: w 53 GLU cc_start: 0.7667 (mm-30) cc_final: 0.7369 (mm-30) REVERT: w 58 ILE cc_start: 0.9492 (tp) cc_final: 0.9247 (tp) REVERT: w 85 GLN cc_start: 0.8096 (OUTLIER) cc_final: 0.7853 (mt0) REVERT: w 89 MET cc_start: 0.8901 (mtt) cc_final: 0.8636 (mtt) REVERT: w 93 GLU cc_start: 0.8148 (tt0) cc_final: 0.7701 (tm-30) REVERT: w 110 GLN cc_start: 0.8034 (tp40) cc_final: 0.7736 (tp40) REVERT: w 117 TYR cc_start: 0.8217 (OUTLIER) cc_final: 0.8010 (t80) REVERT: w 121 GLN cc_start: 0.8700 (tp40) cc_final: 0.8439 (mm110) REVERT: w 142 ASP cc_start: 0.9138 (p0) cc_final: 0.8896 (p0) REVERT: w 152 LYS cc_start: 0.9156 (ptpp) cc_final: 0.8887 (mmmm) REVERT: w 156 ASP cc_start: 0.9067 (m-30) cc_final: 0.8666 (m-30) REVERT: w 158 GLU cc_start: 0.8938 (OUTLIER) cc_final: 0.8694 (pm20) REVERT: x 11 ASP cc_start: 0.8588 (m-30) cc_final: 0.8018 (m-30) REVERT: x 35 ASP cc_start: 0.9126 (OUTLIER) cc_final: 0.8647 (p0) REVERT: x 54 ASN cc_start: 0.8372 (m110) cc_final: 0.8088 (m110) REVERT: x 61 ASN cc_start: 0.8661 (t0) cc_final: 0.8330 (t0) REVERT: x 156 ARG cc_start: 0.8299 (tmm160) cc_final: 0.7827 (tmm160) REVERT: x 157 LYS cc_start: 0.8882 (ptpp) cc_final: 0.8363 (mtmm) REVERT: x 187 PHE cc_start: 0.7892 (OUTLIER) cc_final: 0.7609 (t80) REVERT: AA 60 ASP cc_start: 0.9130 (OUTLIER) cc_final: 0.8833 (m-30) REVERT: AA 85 GLN cc_start: 0.8760 (OUTLIER) cc_final: 0.8413 (mt0) REVERT: AA 93 GLU cc_start: 0.7989 (tt0) cc_final: 0.7686 (tm-30) REVERT: AA 154 LEU cc_start: 0.8983 (tp) cc_final: 0.8568 (tt) REVERT: AB 34 GLU cc_start: 0.8424 (pm20) cc_final: 0.7965 (pp20) REVERT: AB 54 ASN cc_start: 0.8066 (m110) cc_final: 0.7730 (m110) REVERT: AB 62 GLN cc_start: 0.8543 (mm110) cc_final: 0.8220 (mm-40) REVERT: AB 96 GLU cc_start: 0.8714 (mt-10) cc_final: 0.8193 (mm-30) REVERT: AB 102 TYR cc_start: 0.9312 (t80) cc_final: 0.9041 (t80) REVERT: AB 111 GLN cc_start: 0.8798 (pp30) cc_final: 0.8403 (pp30) REVERT: AB 124 ASN cc_start: 0.9220 (m-40) cc_final: 0.8891 (m-40) REVERT: AB 191 GLU cc_start: 0.8834 (mp0) cc_final: 0.8579 (mp0) REVERT: A 36 VAL cc_start: 0.9433 (t) cc_final: 0.9159 (p) REVERT: A 41 TRP cc_start: 0.5842 (t60) cc_final: 0.5565 (t60) REVERT: A 69 GLN cc_start: 0.9231 (tp-100) cc_final: 0.8565 (tm-30) REVERT: A 76 GLU cc_start: 0.8945 (tp30) cc_final: 0.8595 (tp30) REVERT: A 93 GLU cc_start: 0.8305 (tt0) cc_final: 0.7901 (tm-30) REVERT: A 120 MET cc_start: 0.8186 (OUTLIER) cc_final: 0.7836 (mpp) REVERT: A 149 ASP cc_start: 0.8923 (t0) cc_final: 0.8647 (t0) REVERT: A 152 LYS cc_start: 0.9007 (ptpp) cc_final: 0.8630 (mtpp) REVERT: A 156 ASP cc_start: 0.9155 (m-30) cc_final: 0.8750 (m-30) REVERT: A 164 ARG cc_start: 0.8006 (tpt90) cc_final: 0.7718 (tpt90) REVERT: a 15 ASP cc_start: 0.8868 (p0) cc_final: 0.8647 (p0) REVERT: a 180 HIS cc_start: 0.7596 (OUTLIER) cc_final: 0.7297 (m-70) REVERT: AE 36 VAL cc_start: 0.9411 (OUTLIER) cc_final: 0.9135 (p) REVERT: AE 53 GLU cc_start: 0.8869 (mm-30) cc_final: 0.8570 (mm-30) REVERT: AE 85 GLN cc_start: 0.8821 (OUTLIER) cc_final: 0.8439 (mt0) REVERT: AE 93 GLU cc_start: 0.7530 (tm-30) cc_final: 0.7176 (tm-30) REVERT: AE 113 ASP cc_start: 0.9034 (m-30) cc_final: 0.8790 (m-30) REVERT: AE 120 MET cc_start: 0.8794 (pmm) cc_final: 0.8533 (pmm) REVERT: AE 121 GLN cc_start: 0.8733 (mm110) cc_final: 0.8483 (mp10) REVERT: AE 158 GLU cc_start: 0.8895 (OUTLIER) cc_final: 0.8490 (pp20) REVERT: AE 159 ASP cc_start: 0.9598 (p0) cc_final: 0.9319 (p0) REVERT: AF 62 GLN cc_start: 0.9024 (mm-40) cc_final: 0.8574 (mm-40) REVERT: AF 96 GLU cc_start: 0.8885 (mt-10) cc_final: 0.8561 (mp0) REVERT: AF 199 GLU cc_start: 0.8848 (tm-30) cc_final: 0.8451 (tm-30) REVERT: AI 24 ASN cc_start: 0.9253 (t0) cc_final: 0.8849 (t0) REVERT: AI 111 MET cc_start: 0.8405 (mtm) cc_final: 0.8097 (mtt) REVERT: AI 113 ASP cc_start: 0.9286 (m-30) cc_final: 0.8936 (p0) REVERT: AI 142 ASP cc_start: 0.9174 (p0) cc_final: 0.8861 (p0) REVERT: AI 146 HIS cc_start: 0.8651 (p-80) cc_final: 0.8285 (p-80) REVERT: AI 152 LYS cc_start: 0.9375 (mmtp) cc_final: 0.9131 (mmtp) REVERT: AI 155 THR cc_start: 0.9519 (p) cc_final: 0.9275 (p) REVERT: AI 158 GLU cc_start: 0.8979 (OUTLIER) cc_final: 0.8522 (pm20) REVERT: AJ 34 GLU cc_start: 0.7363 (mm-30) cc_final: 0.7022 (tp30) REVERT: AJ 62 GLN cc_start: 0.9017 (mm-40) cc_final: 0.8569 (mm-40) REVERT: AJ 104 LYS cc_start: 0.9220 (OUTLIER) cc_final: 0.8973 (tttt) REVERT: AJ 144 GLU cc_start: 0.8745 (mt-10) cc_final: 0.8394 (pm20) REVERT: AJ 152 ASP cc_start: 0.8399 (p0) cc_final: 0.8178 (p0) REVERT: AM 89 MET cc_start: 0.8208 (mtp) cc_final: 0.7988 (mtp) REVERT: AM 106 GLU cc_start: 0.6707 (mp0) cc_final: 0.6365 (mp0) REVERT: AM 117 TYR cc_start: 0.8730 (OUTLIER) cc_final: 0.8349 (t80) REVERT: AM 120 MET cc_start: 0.8595 (mpp) cc_final: 0.8178 (mpp) REVERT: AM 123 MET cc_start: 0.9067 (tmm) cc_final: 0.8641 (tmm) REVERT: AM 149 ASP cc_start: 0.8562 (t0) cc_final: 0.7837 (t0) REVERT: AM 152 LYS cc_start: 0.9161 (ptpp) cc_final: 0.8797 (mmtp) REVERT: AN 13 ARG cc_start: 0.8028 (mtm110) cc_final: 0.7677 (mtm110) REVERT: AN 127 LYS cc_start: 0.9371 (tmmt) cc_final: 0.8991 (pttt) REVERT: AQ 69 GLN cc_start: 0.9207 (tp40) cc_final: 0.8898 (tp40) REVERT: AQ 91 TYR cc_start: 0.8443 (OUTLIER) cc_final: 0.7808 (t80) REVERT: AQ 110 GLN cc_start: 0.9237 (mm-40) cc_final: 0.8730 (tp40) REVERT: AQ 112 HIS cc_start: 0.8322 (t-90) cc_final: 0.7997 (t-90) REVERT: AQ 123 MET cc_start: 0.8898 (tmm) cc_final: 0.8664 (ttm) REVERT: AQ 147 THR cc_start: 0.9046 (p) cc_final: 0.8754 (t) REVERT: AQ 158 GLU cc_start: 0.6934 (OUTLIER) cc_final: 0.6003 (mt-10) REVERT: AR 100 PHE cc_start: 0.9655 (t80) cc_final: 0.9171 (t80) REVERT: AR 143 ASP cc_start: 0.8804 (t70) cc_final: 0.8546 (t70) REVERT: AU 28 THR cc_start: 0.8760 (m) cc_final: 0.8459 (m) REVERT: AU 48 LYS cc_start: 0.9064 (mttp) cc_final: 0.8712 (mtmm) REVERT: AU 89 MET cc_start: 0.8449 (mtm) cc_final: 0.7887 (mtt) REVERT: AU 91 TYR cc_start: 0.9362 (t80) cc_final: 0.9118 (t80) REVERT: AU 113 ASP cc_start: 0.9135 (t0) cc_final: 0.8831 (t0) REVERT: AV 13 ARG cc_start: 0.7817 (mtm-85) cc_final: 0.7584 (mtp85) REVERT: AV 127 LYS cc_start: 0.9427 (tmmt) cc_final: 0.8993 (ttpt) REVERT: AV 143 ASP cc_start: 0.8642 (t70) cc_final: 0.8277 (t70) REVERT: AY 23 MET cc_start: 0.7427 (mtm) cc_final: 0.6996 (ttp) REVERT: AY 91 TYR cc_start: 0.8950 (OUTLIER) cc_final: 0.8253 (t80) REVERT: AY 96 VAL cc_start: 0.9343 (p) cc_final: 0.9104 (p) REVERT: AY 101 LEU cc_start: 0.9160 (mt) cc_final: 0.8942 (mt) REVERT: AY 123 MET cc_start: 0.8659 (ppp) cc_final: 0.8432 (tmm) REVERT: AY 154 LEU cc_start: 0.8878 (mm) cc_final: 0.8656 (mt) REVERT: AZ 58 LYS cc_start: 0.8922 (mmmm) cc_final: 0.8516 (mmmm) REVERT: AZ 62 GLN cc_start: 0.8694 (mm110) cc_final: 0.8296 (mm-40) REVERT: AZ 105 TYR cc_start: 0.7746 (OUTLIER) cc_final: 0.6759 (t80) REVERT: AZ 121 GLU cc_start: 0.8868 (tp30) cc_final: 0.8190 (tp30) REVERT: A2 50 SER cc_start: 0.9496 (t) cc_final: 0.9073 (t) REVERT: A2 76 GLU cc_start: 0.9057 (tp30) cc_final: 0.8812 (tp30) REVERT: A2 123 MET cc_start: 0.8602 (tmm) cc_final: 0.8375 (tmm) REVERT: A2 159 ASP cc_start: 0.9143 (p0) cc_final: 0.8790 (p0) REVERT: A3 61 ASN cc_start: 0.9191 (m-40) cc_final: 0.8965 (m-40) REVERT: A3 108 ARG cc_start: 0.9067 (mtt90) cc_final: 0.8829 (mtt-85) REVERT: A6 32 LEU cc_start: 0.9269 (OUTLIER) cc_final: 0.8990 (mt) REVERT: A6 117 TYR cc_start: 0.8643 (m-80) cc_final: 0.8294 (m-80) REVERT: A6 123 MET cc_start: 0.8447 (ppp) cc_final: 0.8218 (ppp) REVERT: A6 142 ASP cc_start: 0.9312 (p0) cc_final: 0.8753 (p0) REVERT: A6 162 LEU cc_start: 0.9685 (tp) cc_final: 0.9362 (pp) REVERT: A7 15 ASP cc_start: 0.9187 (p0) cc_final: 0.8711 (p0) REVERT: A7 35 ASP cc_start: 0.8504 (p0) cc_final: 0.8070 (p0) REVERT: A7 42 GLU cc_start: 0.8616 (mm-30) cc_final: 0.8272 (mm-30) REVERT: A7 121 GLU cc_start: 0.8627 (tp30) cc_final: 0.8159 (tp30) REVERT: A7 152 ASP cc_start: 0.8941 (p0) cc_final: 0.8699 (p0) REVERT: A7 192 SER cc_start: 0.8768 (m) cc_final: 0.8276 (t) REVERT: BB 49 GLU cc_start: 0.8295 (pt0) cc_final: 0.7946 (pt0) REVERT: BB 50 LYS cc_start: 0.9134 (ttmm) cc_final: 0.8870 (tppp) REVERT: BB 143 ASP cc_start: 0.8371 (t70) cc_final: 0.7992 (t70) REVERT: BB 187 PHE cc_start: 0.7992 (OUTLIER) cc_final: 0.7487 (t80) REVERT: BB 194 TYR cc_start: 0.8436 (m-80) cc_final: 0.8051 (m-80) REVERT: BE 24 ASN cc_start: 0.9095 (m-40) cc_final: 0.8840 (m110) REVERT: BE 89 MET cc_start: 0.8814 (ttp) cc_final: 0.8570 (mtp) REVERT: BE 152 LYS cc_start: 0.9272 (ptpp) cc_final: 0.8848 (ptpp) REVERT: BE 153 VAL cc_start: 0.9193 (p) cc_final: 0.8926 (p) REVERT: BE 154 LEU cc_start: 0.9273 (mt) cc_final: 0.8732 (mt) REVERT: BE 156 ASP cc_start: 0.9172 (m-30) cc_final: 0.8874 (m-30) REVERT: BE 157 ILE cc_start: 0.9741 (mm) cc_final: 0.9487 (mt) REVERT: BE 158 GLU cc_start: 0.8095 (OUTLIER) cc_final: 0.7832 (mp0) REVERT: BF 50 LYS cc_start: 0.8718 (mmtm) cc_final: 0.8392 (mmtm) REVERT: BF 67 LEU cc_start: 0.9216 (OUTLIER) cc_final: 0.8760 (tt) REVERT: BF 127 LYS cc_start: 0.9250 (tmmt) cc_final: 0.8951 (tmmt) REVERT: BF 194 TYR cc_start: 0.8664 (m-80) cc_final: 0.8292 (m-80) REVERT: BI 48 LYS cc_start: 0.8756 (tppt) cc_final: 0.8017 (tppp) REVERT: BI 69 GLN cc_start: 0.9070 (tp40) cc_final: 0.8734 (tm-30) REVERT: BI 88 LEU cc_start: 0.9445 (tp) cc_final: 0.9202 (tt) REVERT: BI 139 ILE cc_start: 0.9369 (mt) cc_final: 0.8843 (tp) REVERT: BI 142 ASP cc_start: 0.9237 (p0) cc_final: 0.8763 (p0) REVERT: BI 152 LYS cc_start: 0.9224 (mmmm) cc_final: 0.8941 (mmmm) REVERT: BI 158 GLU cc_start: 0.9015 (OUTLIER) cc_final: 0.8590 (pm20) REVERT: BJ 39 GLU cc_start: 0.7805 (tm-30) cc_final: 0.7488 (tm-30) REVERT: BJ 83 ILE cc_start: 0.9334 (OUTLIER) cc_final: 0.9134 (mt) REVERT: BJ 105 TYR cc_start: 0.8358 (OUTLIER) cc_final: 0.7237 (t80) REVERT: BJ 121 GLU cc_start: 0.8636 (OUTLIER) cc_final: 0.8427 (tp30) REVERT: BJ 127 LYS cc_start: 0.9274 (tmmt) cc_final: 0.8824 (pttm) REVERT: BJ 142 LEU cc_start: 0.9145 (tp) cc_final: 0.8881 (tp) REVERT: BJ 192 SER cc_start: 0.8847 (m) cc_final: 0.8373 (t) REVERT: BM 93 GLU cc_start: 0.7367 (tt0) cc_final: 0.6737 (tm-30) REVERT: BM 96 VAL cc_start: 0.8788 (OUTLIER) cc_final: 0.8541 (p) REVERT: BM 113 ASP cc_start: 0.9228 (t0) cc_final: 0.8990 (t0) REVERT: BM 158 GLU cc_start: 0.9267 (pp20) cc_final: 0.9063 (pp20) REVERT: BN 13 ARG cc_start: 0.7446 (OUTLIER) cc_final: 0.6932 (ptt90) REVERT: BN 77 PHE cc_start: 0.7795 (t80) cc_final: 0.7369 (t80) REVERT: BN 121 GLU cc_start: 0.9095 (mp0) cc_final: 0.8816 (mm-30) REVERT: BN 129 ILE cc_start: 0.9306 (mm) cc_final: 0.9057 (mm) REVERT: BQ 76 GLU cc_start: 0.8706 (pp20) cc_final: 0.8441 (pp20) REVERT: BQ 91 TYR cc_start: 0.8617 (t80) cc_final: 0.8248 (t80) REVERT: BQ 93 GLU cc_start: 0.8066 (tt0) cc_final: 0.7847 (tm-30) REVERT: BR 13 ARG cc_start: 0.7514 (mtm110) cc_final: 0.7029 (ptt90) REVERT: BR 16 THR cc_start: 0.8802 (OUTLIER) cc_final: 0.8506 (m) REVERT: BR 81 GLN cc_start: 0.8594 (pp30) cc_final: 0.8205 (pm20) REVERT: BR 121 GLU cc_start: 0.8508 (tp30) cc_final: 0.8220 (tm-30) REVERT: BR 144 GLU cc_start: 0.9369 (pp20) cc_final: 0.8880 (pp20) REVERT: BR 157 LYS cc_start: 0.8848 (pttm) cc_final: 0.8491 (pttm) REVERT: BR 198 GLU cc_start: 0.8197 (mt-10) cc_final: 0.7892 (mp0) REVERT: BU 10 GLN cc_start: 0.8208 (tm-30) cc_final: 0.7900 (tm-30) REVERT: BU 53 GLU cc_start: 0.8311 (mt-10) cc_final: 0.7932 (mt-10) REVERT: BU 85 GLN cc_start: 0.8394 (mt0) cc_final: 0.8144 (mt0) REVERT: BU 102 ASP cc_start: 0.7862 (p0) cc_final: 0.7511 (p0) REVERT: BU 111 MET cc_start: 0.9289 (tmm) cc_final: 0.8913 (tmm) REVERT: BU 152 LYS cc_start: 0.9359 (pttm) cc_final: 0.9155 (ptpp) REVERT: BU 158 GLU cc_start: 0.9244 (OUTLIER) cc_final: 0.9022 (pm20) REVERT: BV 67 LEU cc_start: 0.9427 (OUTLIER) cc_final: 0.9161 (tt) REVERT: BV 199 GLU cc_start: 0.8738 (tm-30) cc_final: 0.8450 (tm-30) outliers start: 585 outliers final: 488 residues processed: 3044 average time/residue: 0.8358 time to fit residues: 4433.1263 Evaluate side-chains 3176 residues out of total 8850 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 541 poor density : 2635 time to evaluate : 9.724 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 8 LEU Chi-restraints excluded: chain D residue 31 VAL Chi-restraints excluded: chain D residue 54 THR Chi-restraints excluded: chain D residue 70 VAL Chi-restraints excluded: chain D residue 83 THR Chi-restraints excluded: chain D residue 85 GLN Chi-restraints excluded: chain D residue 100 ILE Chi-restraints excluded: chain D residue 119 LEU Chi-restraints excluded: chain D residue 120 MET Chi-restraints excluded: chain D residue 158 GLU Chi-restraints excluded: chain E residue 29 VAL Chi-restraints excluded: chain E residue 70 SER Chi-restraints excluded: chain E residue 105 TYR Chi-restraints excluded: chain E residue 113 ASN Chi-restraints excluded: chain E residue 124 ASN Chi-restraints excluded: chain E residue 140 THR Chi-restraints excluded: chain E residue 148 ILE Chi-restraints excluded: chain E residue 155 VAL Chi-restraints excluded: chain E residue 180 HIS Chi-restraints excluded: chain E residue 195 SER Chi-restraints excluded: chain H residue 8 LEU Chi-restraints excluded: chain H residue 22 THR Chi-restraints excluded: chain H residue 31 VAL Chi-restraints excluded: chain H residue 46 ILE Chi-restraints excluded: chain H residue 54 THR Chi-restraints excluded: chain H residue 96 VAL Chi-restraints excluded: chain H residue 109 THR Chi-restraints excluded: chain H residue 120 MET Chi-restraints excluded: chain H residue 135 ILE Chi-restraints excluded: chain H residue 137 VAL Chi-restraints excluded: chain H residue 148 VAL Chi-restraints excluded: chain I residue 14 ASN Chi-restraints excluded: chain I residue 95 LYS Chi-restraints excluded: chain I residue 115 VAL Chi-restraints excluded: chain I residue 127 LYS Chi-restraints excluded: chain I residue 140 THR Chi-restraints excluded: chain I residue 184 THR Chi-restraints excluded: chain L residue 44 LYS Chi-restraints excluded: chain L residue 46 ILE Chi-restraints excluded: chain L residue 85 GLN Chi-restraints excluded: chain L residue 88 LEU Chi-restraints excluded: chain L residue 95 VAL Chi-restraints excluded: chain L residue 116 LEU Chi-restraints excluded: chain L residue 117 TYR Chi-restraints excluded: chain L residue 121 GLN Chi-restraints excluded: chain L residue 137 VAL Chi-restraints excluded: chain L residue 145 THR Chi-restraints excluded: chain L residue 147 THR Chi-restraints excluded: chain L residue 151 SER Chi-restraints excluded: chain L residue 154 LEU Chi-restraints excluded: chain M residue 63 LEU Chi-restraints excluded: chain M residue 70 SER Chi-restraints excluded: chain M residue 140 THR Chi-restraints excluded: chain M residue 146 ASN Chi-restraints excluded: chain M residue 184 THR Chi-restraints excluded: chain M residue 187 PHE Chi-restraints excluded: chain P residue 42 VAL Chi-restraints excluded: chain P residue 54 THR Chi-restraints excluded: chain P residue 70 VAL Chi-restraints excluded: chain P residue 80 ILE Chi-restraints excluded: chain P residue 147 THR Chi-restraints excluded: chain Q residue 14 ASN Chi-restraints excluded: chain Q residue 16 THR Chi-restraints excluded: chain Q residue 57 THR Chi-restraints excluded: chain Q residue 63 LEU Chi-restraints excluded: chain Q residue 65 THR Chi-restraints excluded: chain Q residue 119 LEU Chi-restraints excluded: chain Q residue 146 ASN Chi-restraints excluded: chain Q residue 152 ASP Chi-restraints excluded: chain Q residue 197 LEU Chi-restraints excluded: chain T residue 32 LEU Chi-restraints excluded: chain T residue 41 TRP Chi-restraints excluded: chain T residue 42 VAL Chi-restraints excluded: chain T residue 47 ASP Chi-restraints excluded: chain T residue 66 LEU Chi-restraints excluded: chain T residue 120 MET Chi-restraints excluded: chain T residue 137 VAL Chi-restraints excluded: chain T residue 162 LEU Chi-restraints excluded: chain U residue 14 ASN Chi-restraints excluded: chain U residue 16 THR Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain U residue 82 ILE Chi-restraints excluded: chain U residue 168 ILE Chi-restraints excluded: chain U residue 177 THR Chi-restraints excluded: chain U residue 184 THR Chi-restraints excluded: chain U residue 197 LEU Chi-restraints excluded: chain X residue 59 SER Chi-restraints excluded: chain X residue 100 ILE Chi-restraints excluded: chain X residue 120 MET Chi-restraints excluded: chain X residue 137 VAL Chi-restraints excluded: chain X residue 148 VAL Chi-restraints excluded: chain X residue 158 GLU Chi-restraints excluded: chain Y residue 14 ASN Chi-restraints excluded: chain Y residue 16 THR Chi-restraints excluded: chain Y residue 35 ASP Chi-restraints excluded: chain Y residue 66 THR Chi-restraints excluded: chain Y residue 82 ILE Chi-restraints excluded: chain Y residue 83 ILE Chi-restraints excluded: chain Y residue 124 ASN Chi-restraints excluded: chain Y residue 142 LEU Chi-restraints excluded: chain Y residue 168 ILE Chi-restraints excluded: chain Y residue 170 LEU Chi-restraints excluded: chain Y residue 187 PHE Chi-restraints excluded: chain 3 residue 22 THR Chi-restraints excluded: chain 3 residue 32 LEU Chi-restraints excluded: chain 3 residue 47 ASP Chi-restraints excluded: chain 3 residue 50 SER Chi-restraints excluded: chain 3 residue 59 SER Chi-restraints excluded: chain 3 residue 64 SER Chi-restraints excluded: chain 3 residue 96 VAL Chi-restraints excluded: chain 3 residue 101 LEU Chi-restraints excluded: chain 3 residue 117 TYR Chi-restraints excluded: chain 3 residue 120 MET Chi-restraints excluded: chain 4 residue 24 LEU Chi-restraints excluded: chain 4 residue 47 ASN Chi-restraints excluded: chain 4 residue 67 LEU Chi-restraints excluded: chain 4 residue 83 ILE Chi-restraints excluded: chain 4 residue 113 ASN Chi-restraints excluded: chain 4 residue 136 GLU Chi-restraints excluded: chain 4 residue 178 THR Chi-restraints excluded: chain 7 residue 28 THR Chi-restraints excluded: chain 7 residue 46 ILE Chi-restraints excluded: chain 7 residue 50 SER Chi-restraints excluded: chain 7 residue 54 THR Chi-restraints excluded: chain 7 residue 66 LEU Chi-restraints excluded: chain 7 residue 80 ILE Chi-restraints excluded: chain 7 residue 121 GLN Chi-restraints excluded: chain 7 residue 147 THR Chi-restraints excluded: chain 7 residue 148 VAL Chi-restraints excluded: chain 7 residue 161 LEU Chi-restraints excluded: chain 7 residue 163 LYS Chi-restraints excluded: chain 8 residue 14 ASN Chi-restraints excluded: chain 8 residue 79 LEU Chi-restraints excluded: chain 8 residue 81 GLN Chi-restraints excluded: chain 8 residue 113 ASN Chi-restraints excluded: chain 8 residue 140 THR Chi-restraints excluded: chain 8 residue 180 HIS Chi-restraints excluded: chain 8 residue 195 SER Chi-restraints excluded: chain c residue 8 LEU Chi-restraints excluded: chain c residue 47 ASP Chi-restraints excluded: chain c residue 54 THR Chi-restraints excluded: chain c residue 66 LEU Chi-restraints excluded: chain c residue 85 GLN Chi-restraints excluded: chain c residue 100 ILE Chi-restraints excluded: chain c residue 101 LEU Chi-restraints excluded: chain c residue 110 GLN Chi-restraints excluded: chain c residue 134 TYR Chi-restraints excluded: chain c residue 153 VAL Chi-restraints excluded: chain d residue 14 ASN Chi-restraints excluded: chain d residue 16 THR Chi-restraints excluded: chain d residue 29 VAL Chi-restraints excluded: chain d residue 63 LEU Chi-restraints excluded: chain d residue 66 THR Chi-restraints excluded: chain d residue 177 THR Chi-restraints excluded: chain d residue 184 THR Chi-restraints excluded: chain g residue 47 ASP Chi-restraints excluded: chain g residue 66 LEU Chi-restraints excluded: chain g residue 74 VAL Chi-restraints excluded: chain g residue 85 GLN Chi-restraints excluded: chain g residue 100 ILE Chi-restraints excluded: chain g residue 101 LEU Chi-restraints excluded: chain g residue 109 THR Chi-restraints excluded: chain g residue 117 TYR Chi-restraints excluded: chain g residue 134 TYR Chi-restraints excluded: chain g residue 146 HIS Chi-restraints excluded: chain h residue 70 SER Chi-restraints excluded: chain h residue 82 ILE Chi-restraints excluded: chain h residue 157 LYS Chi-restraints excluded: chain h residue 175 ILE Chi-restraints excluded: chain h residue 177 THR Chi-restraints excluded: chain h residue 178 THR Chi-restraints excluded: chain h residue 187 PHE Chi-restraints excluded: chain k residue 70 VAL Chi-restraints excluded: chain k residue 88 LEU Chi-restraints excluded: chain k residue 100 ILE Chi-restraints excluded: chain k residue 101 LEU Chi-restraints excluded: chain k residue 109 THR Chi-restraints excluded: chain k residue 110 GLN Chi-restraints excluded: chain k residue 117 TYR Chi-restraints excluded: chain k residue 120 MET Chi-restraints excluded: chain k residue 137 VAL Chi-restraints excluded: chain l residue 24 LEU Chi-restraints excluded: chain l residue 29 VAL Chi-restraints excluded: chain l residue 87 ILE Chi-restraints excluded: chain l residue 119 LEU Chi-restraints excluded: chain l residue 126 LEU Chi-restraints excluded: chain l residue 146 ASN Chi-restraints excluded: chain l residue 168 ILE Chi-restraints excluded: chain l residue 175 ILE Chi-restraints excluded: chain l residue 177 THR Chi-restraints excluded: chain l residue 187 PHE Chi-restraints excluded: chain l residue 195 SER Chi-restraints excluded: chain o residue 8 LEU Chi-restraints excluded: chain o residue 36 VAL Chi-restraints excluded: chain o residue 54 THR Chi-restraints excluded: chain o residue 64 SER Chi-restraints excluded: chain o residue 88 LEU Chi-restraints excluded: chain o residue 96 VAL Chi-restraints excluded: chain p residue 14 ASN Chi-restraints excluded: chain p residue 29 VAL Chi-restraints excluded: chain p residue 67 LEU Chi-restraints excluded: chain p residue 113 ASN Chi-restraints excluded: chain p residue 116 LYS Chi-restraints excluded: chain p residue 136 GLU Chi-restraints excluded: chain p residue 147 VAL Chi-restraints excluded: chain p residue 163 ASN Chi-restraints excluded: chain p residue 175 ILE Chi-restraints excluded: chain p residue 178 THR Chi-restraints excluded: chain s residue 9 SER Chi-restraints excluded: chain s residue 42 VAL Chi-restraints excluded: chain s residue 85 GLN Chi-restraints excluded: chain s residue 88 LEU Chi-restraints excluded: chain s residue 96 VAL Chi-restraints excluded: chain s residue 100 ILE Chi-restraints excluded: chain s residue 101 LEU Chi-restraints excluded: chain s residue 116 LEU Chi-restraints excluded: chain s residue 123 MET Chi-restraints excluded: chain s residue 145 THR Chi-restraints excluded: chain s residue 148 VAL Chi-restraints excluded: chain t residue 24 LEU Chi-restraints excluded: chain t residue 29 VAL Chi-restraints excluded: chain t residue 32 MET Chi-restraints excluded: chain t residue 113 ASN Chi-restraints excluded: chain t residue 124 ASN Chi-restraints excluded: chain t residue 140 THR Chi-restraints excluded: chain t residue 142 LEU Chi-restraints excluded: chain t residue 153 ASP Chi-restraints excluded: chain t residue 163 ASN Chi-restraints excluded: chain t residue 175 ILE Chi-restraints excluded: chain t residue 177 THR Chi-restraints excluded: chain t residue 192 SER Chi-restraints excluded: chain w residue 32 LEU Chi-restraints excluded: chain w residue 41 TRP Chi-restraints excluded: chain w residue 60 ASP Chi-restraints excluded: chain w residue 62 GLN Chi-restraints excluded: chain w residue 78 TYR Chi-restraints excluded: chain w residue 83 THR Chi-restraints excluded: chain w residue 85 GLN Chi-restraints excluded: chain w residue 88 LEU Chi-restraints excluded: chain w residue 100 ILE Chi-restraints excluded: chain w residue 116 LEU Chi-restraints excluded: chain w residue 117 TYR Chi-restraints excluded: chain w residue 145 THR Chi-restraints excluded: chain w residue 158 GLU Chi-restraints excluded: chain x residue 27 ILE Chi-restraints excluded: chain x residue 35 ASP Chi-restraints excluded: chain x residue 79 LEU Chi-restraints excluded: chain x residue 133 VAL Chi-restraints excluded: chain x residue 140 THR Chi-restraints excluded: chain x residue 155 VAL Chi-restraints excluded: chain x residue 178 THR Chi-restraints excluded: chain x residue 187 PHE Chi-restraints excluded: chain x residue 192 SER Chi-restraints excluded: chain x residue 197 LEU Chi-restraints excluded: chain AA residue 8 LEU Chi-restraints excluded: chain AA residue 28 THR Chi-restraints excluded: chain AA residue 32 LEU Chi-restraints excluded: chain AA residue 46 ILE Chi-restraints excluded: chain AA residue 54 THR Chi-restraints excluded: chain AA residue 60 ASP Chi-restraints excluded: chain AA residue 66 LEU Chi-restraints excluded: chain AA residue 70 VAL Chi-restraints excluded: chain AA residue 85 GLN Chi-restraints excluded: chain AA residue 109 THR Chi-restraints excluded: chain AA residue 110 GLN Chi-restraints excluded: chain AA residue 111 MET Chi-restraints excluded: chain AA residue 116 LEU Chi-restraints excluded: chain AA residue 120 MET Chi-restraints excluded: chain AB residue 27 ILE Chi-restraints excluded: chain AB residue 83 ILE Chi-restraints excluded: chain AB residue 113 ASN Chi-restraints excluded: chain AB residue 133 VAL Chi-restraints excluded: chain AB residue 136 GLU Chi-restraints excluded: chain AB residue 140 THR Chi-restraints excluded: chain AB residue 142 LEU Chi-restraints excluded: chain AB residue 175 ILE Chi-restraints excluded: chain AB residue 177 THR Chi-restraints excluded: chain AB residue 178 THR Chi-restraints excluded: chain AB residue 184 THR Chi-restraints excluded: chain AB residue 187 PHE Chi-restraints excluded: chain A residue 8 LEU Chi-restraints excluded: chain A residue 28 THR Chi-restraints excluded: chain A residue 42 VAL Chi-restraints excluded: chain A residue 47 ASP Chi-restraints excluded: chain A residue 66 LEU Chi-restraints excluded: chain A residue 91 TYR Chi-restraints excluded: chain A residue 102 ASP Chi-restraints excluded: chain A residue 111 MET Chi-restraints excluded: chain A residue 120 MET Chi-restraints excluded: chain A residue 137 VAL Chi-restraints excluded: chain A residue 153 VAL Chi-restraints excluded: chain a residue 14 ASN Chi-restraints excluded: chain a residue 16 THR Chi-restraints excluded: chain a residue 35 ASP Chi-restraints excluded: chain a residue 83 ILE Chi-restraints excluded: chain a residue 118 ILE Chi-restraints excluded: chain a residue 140 THR Chi-restraints excluded: chain a residue 177 THR Chi-restraints excluded: chain a residue 178 THR Chi-restraints excluded: chain a residue 180 HIS Chi-restraints excluded: chain AE residue 36 VAL Chi-restraints excluded: chain AE residue 64 SER Chi-restraints excluded: chain AE residue 66 LEU Chi-restraints excluded: chain AE residue 85 GLN Chi-restraints excluded: chain AE residue 87 LEU Chi-restraints excluded: chain AE residue 101 LEU Chi-restraints excluded: chain AE residue 137 VAL Chi-restraints excluded: chain AE residue 145 THR Chi-restraints excluded: chain AE residue 149 ASP Chi-restraints excluded: chain AE residue 158 GLU Chi-restraints excluded: chain AF residue 16 THR Chi-restraints excluded: chain AF residue 30 ASN Chi-restraints excluded: chain AF residue 67 LEU Chi-restraints excluded: chain AF residue 83 ILE Chi-restraints excluded: chain AF residue 97 THR Chi-restraints excluded: chain AF residue 122 THR Chi-restraints excluded: chain AF residue 140 THR Chi-restraints excluded: chain AF residue 158 ASN Chi-restraints excluded: chain AF residue 184 THR Chi-restraints excluded: chain AI residue 42 VAL Chi-restraints excluded: chain AI residue 46 ILE Chi-restraints excluded: chain AI residue 58 ILE Chi-restraints excluded: chain AI residue 83 THR Chi-restraints excluded: chain AI residue 109 THR Chi-restraints excluded: chain AI residue 158 GLU Chi-restraints excluded: chain AJ residue 29 VAL Chi-restraints excluded: chain AJ residue 46 SER Chi-restraints excluded: chain AJ residue 83 ILE Chi-restraints excluded: chain AJ residue 97 THR Chi-restraints excluded: chain AJ residue 104 LYS Chi-restraints excluded: chain AJ residue 127 LYS Chi-restraints excluded: chain AJ residue 175 ILE Chi-restraints excluded: chain AJ residue 187 PHE Chi-restraints excluded: chain AM residue 8 LEU Chi-restraints excluded: chain AM residue 28 THR Chi-restraints excluded: chain AM residue 54 THR Chi-restraints excluded: chain AM residue 70 VAL Chi-restraints excluded: chain AM residue 100 ILE Chi-restraints excluded: chain AM residue 101 LEU Chi-restraints excluded: chain AM residue 117 TYR Chi-restraints excluded: chain AM residue 135 ILE Chi-restraints excluded: chain AM residue 145 THR Chi-restraints excluded: chain AM residue 162 LEU Chi-restraints excluded: chain AN residue 82 ILE Chi-restraints excluded: chain AN residue 83 ILE Chi-restraints excluded: chain AN residue 122 THR Chi-restraints excluded: chain AN residue 195 SER Chi-restraints excluded: chain AQ residue 8 LEU Chi-restraints excluded: chain AQ residue 28 THR Chi-restraints excluded: chain AQ residue 70 VAL Chi-restraints excluded: chain AQ residue 91 TYR Chi-restraints excluded: chain AQ residue 95 VAL Chi-restraints excluded: chain AQ residue 158 GLU Chi-restraints excluded: chain AR residue 29 VAL Chi-restraints excluded: chain AR residue 69 SER Chi-restraints excluded: chain AR residue 113 ASN Chi-restraints excluded: chain AR residue 126 LEU Chi-restraints excluded: chain AR residue 146 ASN Chi-restraints excluded: chain AR residue 147 VAL Chi-restraints excluded: chain AR residue 153 ASP Chi-restraints excluded: chain AR residue 175 ILE Chi-restraints excluded: chain AR residue 177 THR Chi-restraints excluded: chain AR residue 178 THR Chi-restraints excluded: chain AR residue 187 PHE Chi-restraints excluded: chain AU residue 9 SER Chi-restraints excluded: chain AU residue 54 THR Chi-restraints excluded: chain AU residue 88 LEU Chi-restraints excluded: chain AU residue 100 ILE Chi-restraints excluded: chain AU residue 117 TYR Chi-restraints excluded: chain AU residue 120 MET Chi-restraints excluded: chain AU residue 146 HIS Chi-restraints excluded: chain AV residue 14 ASN Chi-restraints excluded: chain AV residue 30 ASN Chi-restraints excluded: chain AV residue 66 THR Chi-restraints excluded: chain AV residue 69 SER Chi-restraints excluded: chain AV residue 83 ILE Chi-restraints excluded: chain AV residue 142 LEU Chi-restraints excluded: chain AV residue 147 VAL Chi-restraints excluded: chain AV residue 178 THR Chi-restraints excluded: chain AV residue 187 PHE Chi-restraints excluded: chain AY residue 25 VAL Chi-restraints excluded: chain AY residue 28 THR Chi-restraints excluded: chain AY residue 32 LEU Chi-restraints excluded: chain AY residue 46 ILE Chi-restraints excluded: chain AY residue 54 THR Chi-restraints excluded: chain AY residue 91 TYR Chi-restraints excluded: chain AY residue 111 MET Chi-restraints excluded: chain AY residue 117 TYR Chi-restraints excluded: chain AY residue 120 MET Chi-restraints excluded: chain AY residue 137 VAL Chi-restraints excluded: chain AY residue 139 ILE Chi-restraints excluded: chain AY residue 145 THR Chi-restraints excluded: chain AY residue 156 ASP Chi-restraints excluded: chain AZ residue 14 ASN Chi-restraints excluded: chain AZ residue 24 LEU Chi-restraints excluded: chain AZ residue 30 ASN Chi-restraints excluded: chain AZ residue 65 THR Chi-restraints excluded: chain AZ residue 67 LEU Chi-restraints excluded: chain AZ residue 79 LEU Chi-restraints excluded: chain AZ residue 83 ILE Chi-restraints excluded: chain AZ residue 105 TYR Chi-restraints excluded: chain AZ residue 140 THR Chi-restraints excluded: chain AZ residue 155 VAL Chi-restraints excluded: chain AZ residue 175 ILE Chi-restraints excluded: chain AZ residue 178 THR Chi-restraints excluded: chain AZ residue 184 THR Chi-restraints excluded: chain AZ residue 198 GLU Chi-restraints excluded: chain A2 residue 9 SER Chi-restraints excluded: chain A2 residue 54 THR Chi-restraints excluded: chain A2 residue 110 GLN Chi-restraints excluded: chain A2 residue 116 LEU Chi-restraints excluded: chain A2 residue 137 VAL Chi-restraints excluded: chain A2 residue 139 ILE Chi-restraints excluded: chain A3 residue 14 ASN Chi-restraints excluded: chain A3 residue 30 ASN Chi-restraints excluded: chain A3 residue 57 THR Chi-restraints excluded: chain A3 residue 68 THR Chi-restraints excluded: chain A3 residue 79 LEU Chi-restraints excluded: chain A3 residue 83 ILE Chi-restraints excluded: chain A3 residue 140 THR Chi-restraints excluded: chain A3 residue 163 ASN Chi-restraints excluded: chain A3 residue 175 ILE Chi-restraints excluded: chain A3 residue 177 THR Chi-restraints excluded: chain A3 residue 187 PHE Chi-restraints excluded: chain A6 residue 32 LEU Chi-restraints excluded: chain A6 residue 54 THR Chi-restraints excluded: chain A6 residue 91 TYR Chi-restraints excluded: chain A6 residue 139 ILE Chi-restraints excluded: chain A7 residue 16 THR Chi-restraints excluded: chain A7 residue 57 THR Chi-restraints excluded: chain A7 residue 66 THR Chi-restraints excluded: chain A7 residue 67 LEU Chi-restraints excluded: chain A7 residue 82 ILE Chi-restraints excluded: chain A7 residue 105 TYR Chi-restraints excluded: chain A7 residue 119 LEU Chi-restraints excluded: chain A7 residue 155 VAL Chi-restraints excluded: chain A7 residue 168 ILE Chi-restraints excluded: chain A7 residue 177 THR Chi-restraints excluded: chain A7 residue 187 PHE Chi-restraints excluded: chain BA residue 88 LEU Chi-restraints excluded: chain BA residue 117 TYR Chi-restraints excluded: chain BB residue 27 ILE Chi-restraints excluded: chain BB residue 40 PHE Chi-restraints excluded: chain BB residue 65 THR Chi-restraints excluded: chain BB residue 82 ILE Chi-restraints excluded: chain BB residue 83 ILE Chi-restraints excluded: chain BB residue 87 ILE Chi-restraints excluded: chain BB residue 97 THR Chi-restraints excluded: chain BB residue 105 TYR Chi-restraints excluded: chain BB residue 175 ILE Chi-restraints excluded: chain BB residue 180 HIS Chi-restraints excluded: chain BB residue 187 PHE Chi-restraints excluded: chain BE residue 46 ILE Chi-restraints excluded: chain BE residue 54 THR Chi-restraints excluded: chain BE residue 100 ILE Chi-restraints excluded: chain BE residue 145 THR Chi-restraints excluded: chain BE residue 146 HIS Chi-restraints excluded: chain BE residue 158 GLU Chi-restraints excluded: chain BE residue 162 LEU Chi-restraints excluded: chain BF residue 59 ILE Chi-restraints excluded: chain BF residue 62 GLN Chi-restraints excluded: chain BF residue 66 THR Chi-restraints excluded: chain BF residue 67 LEU Chi-restraints excluded: chain BF residue 82 ILE Chi-restraints excluded: chain BF residue 118 ILE Chi-restraints excluded: chain BF residue 175 ILE Chi-restraints excluded: chain BF residue 187 PHE Chi-restraints excluded: chain BI residue 8 LEU Chi-restraints excluded: chain BI residue 28 THR Chi-restraints excluded: chain BI residue 31 VAL Chi-restraints excluded: chain BI residue 32 LEU Chi-restraints excluded: chain BI residue 46 ILE Chi-restraints excluded: chain BI residue 83 THR Chi-restraints excluded: chain BI residue 95 VAL Chi-restraints excluded: chain BI residue 96 VAL Chi-restraints excluded: chain BI residue 100 ILE Chi-restraints excluded: chain BI residue 154 LEU Chi-restraints excluded: chain BI residue 158 GLU Chi-restraints excluded: chain BJ residue 30 ASN Chi-restraints excluded: chain BJ residue 83 ILE Chi-restraints excluded: chain BJ residue 105 TYR Chi-restraints excluded: chain BJ residue 121 GLU Chi-restraints excluded: chain BJ residue 133 VAL Chi-restraints excluded: chain BJ residue 147 VAL Chi-restraints excluded: chain BJ residue 152 ASP Chi-restraints excluded: chain BJ residue 168 ILE Chi-restraints excluded: chain BJ residue 175 ILE Chi-restraints excluded: chain BJ residue 177 THR Chi-restraints excluded: chain BJ residue 178 THR Chi-restraints excluded: chain BM residue 32 LEU Chi-restraints excluded: chain BM residue 54 THR Chi-restraints excluded: chain BM residue 66 LEU Chi-restraints excluded: chain BM residue 83 THR Chi-restraints excluded: chain BM residue 96 VAL Chi-restraints excluded: chain BM residue 146 HIS Chi-restraints excluded: chain BM residue 162 LEU Chi-restraints excluded: chain BN residue 13 ARG Chi-restraints excluded: chain BN residue 14 ASN Chi-restraints excluded: chain BN residue 67 LEU Chi-restraints excluded: chain BN residue 130 VAL Chi-restraints excluded: chain BN residue 146 ASN Chi-restraints excluded: chain BN residue 153 ASP Chi-restraints excluded: chain BQ residue 42 VAL Chi-restraints excluded: chain BQ residue 74 VAL Chi-restraints excluded: chain BQ residue 100 ILE Chi-restraints excluded: chain BQ residue 101 LEU Chi-restraints excluded: chain BQ residue 108 LEU Chi-restraints excluded: chain BQ residue 137 VAL Chi-restraints excluded: chain BQ residue 147 THR Chi-restraints excluded: chain BQ residue 162 LEU Chi-restraints excluded: chain BR residue 14 ASN Chi-restraints excluded: chain BR residue 16 THR Chi-restraints excluded: chain BR residue 29 VAL Chi-restraints excluded: chain BR residue 63 LEU Chi-restraints excluded: chain BR residue 70 SER Chi-restraints excluded: chain BR residue 113 ASN Chi-restraints excluded: chain BR residue 124 ASN Chi-restraints excluded: chain BR residue 126 LEU Chi-restraints excluded: chain BR residue 175 ILE Chi-restraints excluded: chain BU residue 8 LEU Chi-restraints excluded: chain BU residue 25 VAL Chi-restraints excluded: chain BU residue 46 ILE Chi-restraints excluded: chain BU residue 66 LEU Chi-restraints excluded: chain BU residue 101 LEU Chi-restraints excluded: chain BU residue 109 THR Chi-restraints excluded: chain BU residue 116 LEU Chi-restraints excluded: chain BU residue 120 MET Chi-restraints excluded: chain BU residue 137 VAL Chi-restraints excluded: chain BU residue 139 ILE Chi-restraints excluded: chain BU residue 145 THR Chi-restraints excluded: chain BU residue 147 THR Chi-restraints excluded: chain BU residue 158 GLU Chi-restraints excluded: chain BV residue 14 ASN Chi-restraints excluded: chain BV residue 66 THR Chi-restraints excluded: chain BV residue 67 LEU Chi-restraints excluded: chain BV residue 82 ILE Chi-restraints excluded: chain BV residue 96 GLU Chi-restraints excluded: chain BV residue 97 THR Chi-restraints excluded: chain BV residue 113 ASN Chi-restraints excluded: chain BV residue 187 PHE Chi-restraints excluded: chain BV residue 197 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1080 random chunks: chunk 966 optimal weight: 8.9990 chunk 636 optimal weight: 0.9990 chunk 1025 optimal weight: 10.0000 chunk 626 optimal weight: 5.9990 chunk 486 optimal weight: 3.9990 chunk 713 optimal weight: 0.9990 chunk 1075 optimal weight: 2.9990 chunk 990 optimal weight: 0.6980 chunk 856 optimal weight: 3.9990 chunk 88 optimal weight: 0.9990 chunk 661 optimal weight: 10.0000 overall best weight: 1.3388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 81 GLN ** P 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 121 GLN U 30 ASN U 43 GLN ** Y 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 114 ASN ** 4 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 163 ASN ** 8 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 81 GLN d 84 ASN ** k 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 61 ASN s 85 GLN ** s 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 14 ASN AA 98 ASN ** A 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AF 158 ASN AJ 124 ASN ** AM 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 62 GLN ** AN 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AR 94 HIS ** AU 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AV 14 ASN AV 30 ASN ** AY 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A3 146 ASN A3 163 ASN ** A6 112 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A7 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BB 30 ASN ** BE 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BJ 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BN 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BN 124 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BQ 10 GLN BQ 24 ASN BR 54 ASN ** BR 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8479 moved from start: 0.6097 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.092 101280 Z= 0.209 Angle : 0.756 12.347 140310 Z= 0.397 Chirality : 0.039 0.221 15780 Planarity : 0.004 0.084 15240 Dihedral : 17.349 89.848 20040 Min Nonbonded Distance : 2.076 Molprobity Statistics. All-atom Clashscore : 12.68 Ramachandran Plot: Outliers : 0.41 % Allowed : 7.17 % Favored : 92.42 % Rotamer: Outliers : 4.89 % Allowed : 32.06 % Favored : 63.04 % 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: -0.45 (0.08), residues: 10380 helix: 0.69 (0.07), residues: 5970 sheet: 0.47 (0.25), residues: 360 loop : -1.89 (0.10), residues: 4050 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.001 TRPAQ 41 HIS 0.007 0.001 HISAV 180 PHE 0.034 0.002 PHE M 77 TYR 0.031 0.001 TYRAM 91 ARG 0.019 0.001 ARGA2 15 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20760 Ramachandran restraints generated. 10380 Oldfield, 0 Emsley, 10380 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20760 Ramachandran restraints generated. 10380 Oldfield, 0 Emsley, 10380 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3287 residues out of total 8850 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 424 poor density : 2863 time to evaluate : 8.218 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 52 GLN cc_start: 0.8772 (mm-40) cc_final: 0.7510 (tt0) REVERT: D 85 GLN cc_start: 0.9135 (OUTLIER) cc_final: 0.8766 (mt0) REVERT: D 123 MET cc_start: 0.7987 (tmm) cc_final: 0.7442 (ttt) REVERT: D 154 LEU cc_start: 0.9297 (mt) cc_final: 0.9079 (mt) REVERT: D 158 GLU cc_start: 0.9564 (OUTLIER) cc_final: 0.9357 (pm20) REVERT: E 68 THR cc_start: 0.8380 (m) cc_final: 0.8103 (t) REVERT: E 77 PHE cc_start: 0.8853 (t80) cc_final: 0.6992 (m-10) REVERT: E 105 TYR cc_start: 0.7743 (OUTLIER) cc_final: 0.6411 (t80) REVERT: H 89 MET cc_start: 0.8906 (mtm) cc_final: 0.8143 (mtp) REVERT: H 93 GLU cc_start: 0.7592 (tm-30) cc_final: 0.7285 (tm-30) REVERT: H 110 GLN cc_start: 0.8926 (mm-40) cc_final: 0.8692 (pt0) REVERT: H 123 MET cc_start: 0.7923 (tmm) cc_final: 0.7151 (ttt) REVERT: H 158 GLU cc_start: 0.9355 (pm20) cc_final: 0.9015 (pm20) REVERT: I 127 LYS cc_start: 0.8997 (OUTLIER) cc_final: 0.8670 (ttmt) REVERT: L 85 GLN cc_start: 0.8064 (OUTLIER) cc_final: 0.6893 (mt0) REVERT: L 121 GLN cc_start: 0.9154 (OUTLIER) cc_final: 0.8933 (mm110) REVERT: L 123 MET cc_start: 0.8588 (tmm) cc_final: 0.8169 (tmm) REVERT: M 63 LEU cc_start: 0.8962 (OUTLIER) cc_final: 0.8218 (tt) REVERT: P 47 ASP cc_start: 0.7997 (t70) cc_final: 0.7751 (t70) REVERT: P 60 ASP cc_start: 0.8269 (t0) cc_final: 0.7130 (t70) REVERT: P 89 MET cc_start: 0.9292 (mtt) cc_final: 0.9004 (mtt) REVERT: P 121 GLN cc_start: 0.8247 (tp40) cc_final: 0.7824 (tt0) REVERT: P 159 ASP cc_start: 0.9159 (p0) cc_final: 0.8879 (p0) REVERT: Q 10 PHE cc_start: 0.9041 (m-80) cc_final: 0.8764 (m-10) REVERT: Q 77 PHE cc_start: 0.8360 (OUTLIER) cc_final: 0.7584 (t80) REVERT: Q 119 LEU cc_start: 0.9405 (OUTLIER) cc_final: 0.9162 (tt) REVERT: T 93 GLU cc_start: 0.7324 (tt0) cc_final: 0.6858 (tm-30) REVERT: T 121 GLN cc_start: 0.8939 (mm110) cc_final: 0.8619 (mm110) REVERT: T 161 LEU cc_start: 0.9437 (mm) cc_final: 0.9130 (mm) REVERT: U 43 GLN cc_start: 0.8830 (mp-120) cc_final: 0.8454 (mp10) REVERT: U 96 GLU cc_start: 0.8284 (mt-10) cc_final: 0.8057 (mt-10) REVERT: U 155 VAL cc_start: 0.9360 (t) cc_final: 0.9073 (p) REVERT: X 23 MET cc_start: 0.8502 (ttp) cc_final: 0.7860 (ttp) REVERT: X 93 GLU cc_start: 0.7625 (tt0) cc_final: 0.6703 (tm-30) REVERT: X 94 LYS cc_start: 0.9208 (tptm) cc_final: 0.8828 (tttp) REVERT: X 123 MET cc_start: 0.8984 (tmm) cc_final: 0.8504 (tmm) REVERT: X 134 TYR cc_start: 0.8204 (m-10) cc_final: 0.7770 (m-80) REVERT: X 142 ASP cc_start: 0.9225 (p0) cc_final: 0.8873 (p0) REVERT: X 159 ASP cc_start: 0.9150 (p0) cc_final: 0.8802 (p0) REVERT: X 163 LYS cc_start: 0.8973 (ptpp) cc_final: 0.8627 (ptpp) REVERT: Y 54 ASN cc_start: 0.8185 (m110) cc_final: 0.7844 (m110) REVERT: Y 111 GLN cc_start: 0.7761 (pp30) cc_final: 0.7532 (pp30) REVERT: 3 69 GLN cc_start: 0.9007 (tp-100) cc_final: 0.8672 (tt0) REVERT: 3 98 ASN cc_start: 0.9342 (m-40) cc_final: 0.8787 (m-40) REVERT: 3 117 TYR cc_start: 0.8464 (OUTLIER) cc_final: 0.8008 (t80) REVERT: 3 134 TYR cc_start: 0.8165 (m-10) cc_final: 0.7909 (m-80) REVERT: 3 142 ASP cc_start: 0.9282 (p0) cc_final: 0.8736 (p0) REVERT: 3 152 LYS cc_start: 0.9501 (mmtp) cc_final: 0.9260 (mmmt) REVERT: 4 10 PHE cc_start: 0.9102 (m-80) cc_final: 0.8845 (m-80) REVERT: 4 105 TYR cc_start: 0.8049 (t80) cc_final: 0.7305 (t80) REVERT: 4 127 LYS cc_start: 0.9183 (tmmt) cc_final: 0.8676 (ttpp) REVERT: 4 168 ILE cc_start: 0.8752 (tt) cc_final: 0.8466 (tp) REVERT: 7 23 MET cc_start: 0.8737 (mmm) cc_final: 0.8331 (tpp) REVERT: 7 48 LYS cc_start: 0.8849 (tppt) cc_final: 0.8435 (tppt) REVERT: 7 50 SER cc_start: 0.9202 (OUTLIER) cc_final: 0.8720 (p) REVERT: 7 93 GLU cc_start: 0.7569 (tm-30) cc_final: 0.7236 (tm-30) REVERT: 7 121 GLN cc_start: 0.8741 (tp40) cc_final: 0.8332 (mp10) REVERT: 7 135 ILE cc_start: 0.9205 (mp) cc_final: 0.8920 (tp) REVERT: 8 15 ASP cc_start: 0.8948 (p0) cc_final: 0.8668 (p0) REVERT: 8 127 LYS cc_start: 0.9424 (tmmt) cc_final: 0.8972 (pttt) REVERT: 8 143 ASP cc_start: 0.8526 (t70) cc_final: 0.8158 (t0) REVERT: c 48 LYS cc_start: 0.8612 (tppt) cc_final: 0.8225 (tppt) REVERT: c 50 SER cc_start: 0.9381 (t) cc_final: 0.9087 (p) REVERT: c 85 GLN cc_start: 0.8876 (OUTLIER) cc_final: 0.8224 (mt0) REVERT: c 93 GLU cc_start: 0.7293 (tm-30) cc_final: 0.6975 (tm-30) REVERT: c 106 GLU cc_start: 0.7984 (pp20) cc_final: 0.7557 (pp20) REVERT: c 135 ILE cc_start: 0.9505 (mp) cc_final: 0.9200 (tp) REVERT: d 32 MET cc_start: 0.8611 (mtm) cc_final: 0.8338 (mtp) REVERT: d 143 ASP cc_start: 0.8223 (t70) cc_final: 0.7786 (t70) REVERT: d 157 LYS cc_start: 0.8938 (ptpp) cc_final: 0.8654 (pttm) REVERT: g 85 GLN cc_start: 0.8627 (OUTLIER) cc_final: 0.7843 (mt0) REVERT: g 89 MET cc_start: 0.8655 (mtm) cc_final: 0.8154 (mtm) REVERT: g 106 GLU cc_start: 0.7826 (OUTLIER) cc_final: 0.5772 (tm-30) REVERT: g 117 TYR cc_start: 0.8795 (OUTLIER) cc_final: 0.8467 (t80) REVERT: g 123 MET cc_start: 0.8734 (tmm) cc_final: 0.8363 (tmm) REVERT: g 134 TYR cc_start: 0.8586 (OUTLIER) cc_final: 0.7743 (m-10) REVERT: h 143 ASP cc_start: 0.8742 (t70) cc_final: 0.8420 (t70) REVERT: k 24 ASN cc_start: 0.9111 (m-40) cc_final: 0.8197 (m-40) REVERT: k 66 LEU cc_start: 0.8896 (tp) cc_final: 0.8221 (mt) REVERT: k 121 GLN cc_start: 0.8883 (mm110) cc_final: 0.8525 (mm110) REVERT: l 62 GLN cc_start: 0.8476 (tp40) cc_final: 0.8236 (tp-100) REVERT: l 143 ASP cc_start: 0.9211 (t70) cc_final: 0.8843 (t0) REVERT: o 10 GLN cc_start: 0.8754 (tp40) cc_final: 0.8463 (tp40) REVERT: o 47 ASP cc_start: 0.7697 (m-30) cc_final: 0.6765 (m-30) REVERT: o 110 GLN cc_start: 0.9309 (mm110) cc_final: 0.8446 (mp10) REVERT: o 113 ASP cc_start: 0.9421 (t70) cc_final: 0.9180 (t0) REVERT: o 114 ASN cc_start: 0.9279 (m-40) cc_final: 0.9006 (m110) REVERT: o 121 GLN cc_start: 0.9131 (mm-40) cc_final: 0.8877 (mm-40) REVERT: p 39 GLU cc_start: 0.8598 (tp30) cc_final: 0.8011 (tp30) REVERT: p 43 GLN cc_start: 0.9151 (mp10) cc_final: 0.8538 (mp10) REVERT: p 57 THR cc_start: 0.8818 (m) cc_final: 0.8524 (p) REVERT: p 62 GLN cc_start: 0.8921 (tp40) cc_final: 0.8292 (tp-100) REVERT: p 127 LYS cc_start: 0.9206 (tmmt) cc_final: 0.8868 (ttmt) REVERT: s 41 TRP cc_start: 0.5071 (t60) cc_final: 0.4605 (t60) REVERT: s 93 GLU cc_start: 0.8141 (tt0) cc_final: 0.7816 (tm-30) REVERT: s 108 LEU cc_start: 0.9256 (mt) cc_final: 0.8150 (tt) REVERT: s 113 ASP cc_start: 0.8634 (m-30) cc_final: 0.8387 (m-30) REVERT: s 114 ASN cc_start: 0.9109 (m-40) cc_final: 0.8761 (m110) REVERT: s 123 MET cc_start: 0.8390 (OUTLIER) cc_final: 0.7976 (ppp) REVERT: s 158 GLU cc_start: 0.9000 (pt0) cc_final: 0.8638 (pp20) REVERT: t 39 GLU cc_start: 0.8135 (tp30) cc_final: 0.7731 (tp30) REVERT: t 43 GLN cc_start: 0.8655 (mp10) cc_final: 0.8343 (mp10) REVERT: t 62 GLN cc_start: 0.8830 (mm-40) cc_final: 0.8475 (mm-40) REVERT: t 102 TYR cc_start: 0.9393 (t80) cc_final: 0.9137 (t80) REVERT: t 127 LYS cc_start: 0.9443 (tmmt) cc_final: 0.9209 (ttpt) REVERT: t 199 GLU cc_start: 0.9052 (tp30) cc_final: 0.8788 (tp30) REVERT: w 28 THR cc_start: 0.8492 (m) cc_final: 0.8127 (m) REVERT: w 47 ASP cc_start: 0.8854 (m-30) cc_final: 0.8457 (t0) REVERT: w 53 GLU cc_start: 0.7614 (mm-30) cc_final: 0.7316 (mm-30) REVERT: w 58 ILE cc_start: 0.9457 (tp) cc_final: 0.9237 (tp) REVERT: w 85 GLN cc_start: 0.8185 (OUTLIER) cc_final: 0.7908 (mt0) REVERT: w 89 MET cc_start: 0.8804 (mtt) cc_final: 0.8535 (mtt) REVERT: w 110 GLN cc_start: 0.8094 (tp40) cc_final: 0.7647 (tp40) REVERT: w 113 ASP cc_start: 0.7878 (p0) cc_final: 0.7577 (p0) REVERT: w 121 GLN cc_start: 0.8544 (tp40) cc_final: 0.8335 (mm110) REVERT: w 142 ASP cc_start: 0.9131 (p0) cc_final: 0.8807 (p0) REVERT: w 152 LYS cc_start: 0.9134 (ptpp) cc_final: 0.8887 (mmmm) REVERT: w 156 ASP cc_start: 0.9011 (m-30) cc_final: 0.8696 (m-30) REVERT: x 11 ASP cc_start: 0.8445 (m-30) cc_final: 0.8122 (m-30) REVERT: x 54 ASN cc_start: 0.8286 (m110) cc_final: 0.8046 (m110) REVERT: x 61 ASN cc_start: 0.8602 (t0) cc_final: 0.8235 (t0) REVERT: x 63 LEU cc_start: 0.8828 (tp) cc_final: 0.8450 (tt) REVERT: x 156 ARG cc_start: 0.8335 (tmm160) cc_final: 0.7857 (tmm160) REVERT: x 157 LYS cc_start: 0.8841 (ptpp) cc_final: 0.8226 (mtmm) REVERT: AA 51 TYR cc_start: 0.9423 (t80) cc_final: 0.9155 (t80) REVERT: AA 60 ASP cc_start: 0.8719 (OUTLIER) cc_final: 0.8466 (m-30) REVERT: AA 85 GLN cc_start: 0.8692 (OUTLIER) cc_final: 0.8375 (mt0) REVERT: AA 93 GLU cc_start: 0.7958 (tt0) cc_final: 0.7604 (tm-30) REVERT: AA 99 TYR cc_start: 0.9099 (t80) cc_final: 0.8828 (t80) REVERT: AB 54 ASN cc_start: 0.8127 (m110) cc_final: 0.7889 (m110) REVERT: AB 62 GLN cc_start: 0.8538 (mm110) cc_final: 0.8251 (mm-40) REVERT: AB 102 TYR cc_start: 0.9265 (t80) cc_final: 0.8964 (t80) REVERT: AB 111 GLN cc_start: 0.8782 (pp30) cc_final: 0.8289 (pp30) REVERT: AB 188 SER cc_start: 0.8699 (p) cc_final: 0.8251 (t) REVERT: AB 191 GLU cc_start: 0.8755 (mp0) cc_final: 0.8339 (mp0) REVERT: A 36 VAL cc_start: 0.9406 (t) cc_final: 0.9119 (p) REVERT: A 69 GLN cc_start: 0.9190 (tp-100) cc_final: 0.8624 (tm-30) REVERT: A 73 GLN cc_start: 0.8302 (pm20) cc_final: 0.8067 (pm20) REVERT: A 76 GLU cc_start: 0.8892 (tp30) cc_final: 0.8548 (tp30) REVERT: A 84 PHE cc_start: 0.8583 (m-80) cc_final: 0.8351 (m-80) REVERT: A 93 GLU cc_start: 0.8183 (tt0) cc_final: 0.7670 (tm-30) REVERT: A 99 TYR cc_start: 0.9245 (t80) cc_final: 0.8995 (t80) REVERT: A 149 ASP cc_start: 0.8891 (t0) cc_final: 0.8678 (t0) REVERT: A 152 LYS cc_start: 0.8956 (ptpp) cc_final: 0.8619 (mtpp) REVERT: A 156 ASP cc_start: 0.9144 (m-30) cc_final: 0.8706 (m-30) REVERT: A 164 ARG cc_start: 0.7962 (tpt90) cc_final: 0.7718 (tpt90) REVERT: a 15 ASP cc_start: 0.8861 (p0) cc_final: 0.8608 (p0) REVERT: AE 36 VAL cc_start: 0.9341 (t) cc_final: 0.9088 (p) REVERT: AE 53 GLU cc_start: 0.8795 (mm-30) cc_final: 0.8491 (mm-30) REVERT: AE 85 GLN cc_start: 0.8642 (OUTLIER) cc_final: 0.8250 (mt0) REVERT: AE 113 ASP cc_start: 0.9016 (m-30) cc_final: 0.8741 (m-30) REVERT: AE 117 TYR cc_start: 0.8392 (OUTLIER) cc_final: 0.7979 (t80) REVERT: AE 158 GLU cc_start: 0.8868 (OUTLIER) cc_final: 0.8368 (pp20) REVERT: AF 62 GLN cc_start: 0.9001 (mm-40) cc_final: 0.8576 (mm-40) REVERT: AF 96 GLU cc_start: 0.8794 (mt-10) cc_final: 0.8481 (mp0) REVERT: AF 121 GLU cc_start: 0.8658 (tp30) cc_final: 0.8455 (tp30) REVERT: AF 199 GLU cc_start: 0.8645 (tm-30) cc_final: 0.8200 (tm-30) REVERT: AI 24 ASN cc_start: 0.9217 (t0) cc_final: 0.8814 (t0) REVERT: AI 108 LEU cc_start: 0.8794 (tt) cc_final: 0.8254 (tt) REVERT: AI 113 ASP cc_start: 0.9272 (m-30) cc_final: 0.8908 (p0) REVERT: AI 159 ASP cc_start: 0.9458 (p0) cc_final: 0.9127 (p0) REVERT: AJ 62 GLN cc_start: 0.8976 (mm-40) cc_final: 0.8719 (mm-40) REVERT: AJ 104 LYS cc_start: 0.9208 (OUTLIER) cc_final: 0.8947 (tmtt) REVERT: AJ 144 GLU cc_start: 0.8662 (mt-10) cc_final: 0.8322 (pm20) REVERT: AJ 152 ASP cc_start: 0.8417 (p0) cc_final: 0.8166 (p0) REVERT: AM 83 THR cc_start: 0.8900 (m) cc_final: 0.8660 (t) REVERT: AM 106 GLU cc_start: 0.6799 (mp0) cc_final: 0.6565 (mp0) REVERT: AM 117 TYR cc_start: 0.8689 (OUTLIER) cc_final: 0.8346 (t80) REVERT: AM 120 MET cc_start: 0.8551 (mpp) cc_final: 0.8180 (mpp) REVERT: AM 123 MET cc_start: 0.9035 (tmm) cc_final: 0.8597 (tmm) REVERT: AN 127 LYS cc_start: 0.9364 (tmmt) cc_final: 0.8994 (pttt) REVERT: AN 198 GLU cc_start: 0.8409 (tm-30) cc_final: 0.8066 (tm-30) REVERT: AQ 69 GLN cc_start: 0.9123 (tp40) cc_final: 0.8922 (tm-30) REVERT: AQ 91 TYR cc_start: 0.8317 (OUTLIER) cc_final: 0.7892 (t80) REVERT: AQ 112 HIS cc_start: 0.8315 (t-90) cc_final: 0.7823 (t-90) REVERT: AQ 114 ASN cc_start: 0.8454 (t0) cc_final: 0.8224 (t0) REVERT: AQ 123 MET cc_start: 0.8838 (tmm) cc_final: 0.8600 (ttm) REVERT: AQ 147 THR cc_start: 0.9034 (p) cc_final: 0.8739 (t) REVERT: AQ 158 GLU cc_start: 0.7204 (OUTLIER) cc_final: 0.6018 (mt-10) REVERT: AR 63 LEU cc_start: 0.9302 (mm) cc_final: 0.8774 (mm) REVERT: AR 96 GLU cc_start: 0.8141 (OUTLIER) cc_final: 0.7670 (tp30) REVERT: AR 143 ASP cc_start: 0.8750 (t70) cc_final: 0.8522 (t70) REVERT: AU 23 MET cc_start: 0.7979 (mtp) cc_final: 0.7458 (tpp) REVERT: AU 28 THR cc_start: 0.8700 (m) cc_final: 0.8402 (m) REVERT: AU 48 LYS cc_start: 0.9078 (mttp) cc_final: 0.8753 (mtmm) REVERT: AU 69 GLN cc_start: 0.9081 (tp40) cc_final: 0.8881 (tm-30) REVERT: AU 89 MET cc_start: 0.8415 (mtm) cc_final: 0.7962 (mtt) REVERT: AU 113 ASP cc_start: 0.9276 (t0) cc_final: 0.8914 (t0) REVERT: AV 127 LYS cc_start: 0.9451 (tmmt) cc_final: 0.9064 (ttpt) REVERT: AV 143 ASP cc_start: 0.8512 (t70) cc_final: 0.8198 (t70) REVERT: AY 23 MET cc_start: 0.7165 (mtm) cc_final: 0.6786 (ttp) REVERT: AY 49 LEU cc_start: 0.8982 (tt) cc_final: 0.8695 (tp) REVERT: AY 91 TYR cc_start: 0.8768 (OUTLIER) cc_final: 0.8164 (t80) REVERT: AY 96 VAL cc_start: 0.9295 (p) cc_final: 0.9092 (p) REVERT: AY 123 MET cc_start: 0.8598 (ppp) cc_final: 0.8362 (tmm) REVERT: AY 154 LEU cc_start: 0.8845 (mm) cc_final: 0.8605 (mt) REVERT: AZ 58 LYS cc_start: 0.8829 (mmmm) cc_final: 0.8432 (mmmm) REVERT: AZ 62 GLN cc_start: 0.8632 (mm110) cc_final: 0.8226 (mm-40) REVERT: AZ 83 ILE cc_start: 0.8978 (OUTLIER) cc_final: 0.8768 (mt) REVERT: AZ 100 PHE cc_start: 0.8559 (t80) cc_final: 0.8347 (t80) REVERT: AZ 105 TYR cc_start: 0.7470 (OUTLIER) cc_final: 0.6641 (t80) REVERT: AZ 121 GLU cc_start: 0.8935 (tp30) cc_final: 0.8273 (tp30) REVERT: A2 50 SER cc_start: 0.9478 (t) cc_final: 0.9049 (t) REVERT: A2 76 GLU cc_start: 0.9042 (tp30) cc_final: 0.8804 (tp30) REVERT: A2 91 TYR cc_start: 0.8875 (t80) cc_final: 0.8365 (t80) REVERT: A2 123 MET cc_start: 0.8608 (tmm) cc_final: 0.8374 (tmm) REVERT: A2 159 ASP cc_start: 0.9092 (p0) cc_final: 0.8667 (p0) REVERT: A3 61 ASN cc_start: 0.9163 (m-40) cc_final: 0.8940 (m-40) REVERT: A3 108 ARG cc_start: 0.9014 (mtt90) cc_final: 0.8783 (mtt-85) REVERT: A3 143 ASP cc_start: 0.9210 (t70) cc_final: 0.8954 (p0) REVERT: A6 32 LEU cc_start: 0.9192 (OUTLIER) cc_final: 0.8917 (mt) REVERT: A6 110 GLN cc_start: 0.8414 (tt0) cc_final: 0.7987 (tm-30) REVERT: A6 113 ASP cc_start: 0.9007 (m-30) cc_final: 0.8801 (p0) REVERT: A6 123 MET cc_start: 0.8417 (ppp) cc_final: 0.8190 (ppp) REVERT: A6 142 ASP cc_start: 0.9328 (p0) cc_final: 0.8802 (p0) REVERT: A6 162 LEU cc_start: 0.9623 (tp) cc_final: 0.9242 (pp) REVERT: A7 15 ASP cc_start: 0.9025 (p0) cc_final: 0.8767 (p0) REVERT: A7 35 ASP cc_start: 0.8440 (p0) cc_final: 0.8070 (p0) REVERT: A7 42 GLU cc_start: 0.8562 (mm-30) cc_final: 0.8233 (mm-30) REVERT: A7 121 GLU cc_start: 0.8569 (tp30) cc_final: 0.8117 (tp30) REVERT: A7 152 ASP cc_start: 0.8956 (p0) cc_final: 0.8722 (p0) REVERT: A7 192 SER cc_start: 0.8525 (m) cc_final: 0.7894 (t) REVERT: BB 45 TYR cc_start: 0.9332 (t80) cc_final: 0.8671 (t80) REVERT: BB 49 GLU cc_start: 0.8200 (pt0) cc_final: 0.7908 (pt0) REVERT: BB 50 LYS cc_start: 0.9122 (ttmm) cc_final: 0.8647 (tttm) REVERT: BB 54 ASN cc_start: 0.8085 (m110) cc_final: 0.7844 (m-40) REVERT: BB 61 ASN cc_start: 0.8910 (t0) cc_final: 0.8684 (t0) REVERT: BB 143 ASP cc_start: 0.8446 (t70) cc_final: 0.8064 (t70) REVERT: BB 187 PHE cc_start: 0.7833 (OUTLIER) cc_final: 0.7314 (t80) REVERT: BB 188 SER cc_start: 0.8495 (p) cc_final: 0.8199 (m) REVERT: BB 194 TYR cc_start: 0.8536 (m-80) cc_final: 0.7931 (m-80) REVERT: BB 199 GLU cc_start: 0.8658 (tm-30) cc_final: 0.8419 (tm-30) REVERT: BE 20 ARG cc_start: 0.8920 (mmm160) cc_final: 0.7969 (mmm160) REVERT: BE 24 ASN cc_start: 0.9056 (m-40) cc_final: 0.8746 (m110) REVERT: BE 152 LYS cc_start: 0.9297 (ptpp) cc_final: 0.9062 (mtmm) REVERT: BE 153 VAL cc_start: 0.9124 (p) cc_final: 0.8733 (p) REVERT: BE 154 LEU cc_start: 0.9184 (mt) cc_final: 0.8494 (mt) REVERT: BE 157 ILE cc_start: 0.9413 (mm) cc_final: 0.9192 (mm) REVERT: BF 188 SER cc_start: 0.8041 (p) cc_final: 0.7678 (m) REVERT: BF 194 TYR cc_start: 0.8682 (m-80) cc_final: 0.8313 (m-80) REVERT: BI 48 LYS cc_start: 0.8659 (tppt) cc_final: 0.7891 (tppp) REVERT: BI 53 GLU cc_start: 0.8833 (mt-10) cc_final: 0.8625 (mt-10) REVERT: BI 69 GLN cc_start: 0.9022 (tp40) cc_final: 0.8728 (tm-30) REVERT: BI 88 LEU cc_start: 0.9443 (tp) cc_final: 0.9237 (tt) REVERT: BI 93 GLU cc_start: 0.8089 (pt0) cc_final: 0.7390 (tm-30) REVERT: BI 139 ILE cc_start: 0.9309 (mt) cc_final: 0.8836 (tp) REVERT: BI 142 ASP cc_start: 0.9249 (p0) cc_final: 0.8758 (p0) REVERT: BI 152 LYS cc_start: 0.9249 (mmmm) cc_final: 0.8967 (mmmm) REVERT: BI 158 GLU cc_start: 0.9069 (OUTLIER) cc_final: 0.8552 (pm20) REVERT: BJ 105 TYR cc_start: 0.8326 (OUTLIER) cc_final: 0.7140 (t80) REVERT: BJ 127 LYS cc_start: 0.9239 (tmmt) cc_final: 0.8772 (pttm) REVERT: BJ 129 ILE cc_start: 0.9339 (tp) cc_final: 0.9083 (tt) REVERT: BJ 142 LEU cc_start: 0.9121 (tp) cc_final: 0.8754 (tp) REVERT: BJ 192 SER cc_start: 0.8806 (m) cc_final: 0.8306 (t) REVERT: BJ 199 GLU cc_start: 0.8603 (tm-30) cc_final: 0.8230 (tm-30) REVERT: BM 60 ASP cc_start: 0.7450 (t70) cc_final: 0.6898 (t0) REVERT: BM 76 GLU cc_start: 0.8489 (pp20) cc_final: 0.7926 (pp20) REVERT: BM 96 VAL cc_start: 0.8712 (OUTLIER) cc_final: 0.8484 (p) REVERT: BM 113 ASP cc_start: 0.9212 (t0) cc_final: 0.8981 (t0) REVERT: BN 13 ARG cc_start: 0.7259 (OUTLIER) cc_final: 0.6629 (ptt90) REVERT: BN 121 GLU cc_start: 0.9065 (mp0) cc_final: 0.8779 (mm-30) REVERT: BN 129 ILE cc_start: 0.9250 (mm) cc_final: 0.8996 (mm) REVERT: BQ 76 GLU cc_start: 0.8704 (pp20) cc_final: 0.8466 (pp20) REVERT: BQ 91 TYR cc_start: 0.8447 (t80) cc_final: 0.8122 (t80) REVERT: BR 13 ARG cc_start: 0.7333 (mtm110) cc_final: 0.6636 (ptt90) REVERT: BR 16 THR cc_start: 0.8655 (OUTLIER) cc_final: 0.8335 (m) REVERT: BR 64 ARG cc_start: 0.8409 (ttm-80) cc_final: 0.8206 (ttm110) REVERT: BR 81 GLN cc_start: 0.8626 (pp30) cc_final: 0.8272 (pm20) REVERT: BR 121 GLU cc_start: 0.8510 (tp30) cc_final: 0.8255 (tm-30) REVERT: BR 157 LYS cc_start: 0.8732 (pttm) cc_final: 0.8307 (pttm) REVERT: BR 198 GLU cc_start: 0.8165 (mt-10) cc_final: 0.7830 (mp0) REVERT: BR 199 GLU cc_start: 0.8913 (tp30) cc_final: 0.8136 (tm-30) REVERT: BU 10 GLN cc_start: 0.8241 (tm-30) cc_final: 0.7934 (tm-30) REVERT: BU 53 GLU cc_start: 0.8330 (mt-10) cc_final: 0.7919 (mt-10) REVERT: BU 93 GLU cc_start: 0.6816 (tt0) cc_final: 0.6142 (tm-30) REVERT: BU 111 MET cc_start: 0.9310 (tmm) cc_final: 0.8968 (tmm) REVERT: BU 152 LYS cc_start: 0.9355 (pttm) cc_final: 0.9117 (mtmm) REVERT: BU 158 GLU cc_start: 0.9246 (OUTLIER) cc_final: 0.9040 (pm20) REVERT: BV 25 TYR cc_start: 0.8802 (t80) cc_final: 0.8570 (t80) REVERT: BV 67 LEU cc_start: 0.9390 (OUTLIER) cc_final: 0.9069 (tt) REVERT: BV 102 TYR cc_start: 0.8873 (t80) cc_final: 0.8506 (t80) REVERT: BV 199 GLU cc_start: 0.8630 (tm-30) cc_final: 0.8298 (tm-30) outliers start: 424 outliers final: 320 residues processed: 3070 average time/residue: 0.8449 time to fit residues: 4528.0619 Evaluate side-chains 3116 residues out of total 8850 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 360 poor density : 2756 time to evaluate : 7.952 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 8 LEU Chi-restraints excluded: chain D residue 31 VAL Chi-restraints excluded: chain D residue 54 THR Chi-restraints excluded: chain D residue 70 VAL Chi-restraints excluded: chain D residue 85 GLN Chi-restraints excluded: chain D residue 100 ILE Chi-restraints excluded: chain D residue 119 LEU Chi-restraints excluded: chain D residue 120 MET Chi-restraints excluded: chain D residue 158 GLU Chi-restraints excluded: chain E residue 29 VAL Chi-restraints excluded: chain E residue 70 SER Chi-restraints excluded: chain E residue 105 TYR Chi-restraints excluded: chain E residue 140 THR Chi-restraints excluded: chain E residue 148 ILE Chi-restraints excluded: chain E residue 195 SER Chi-restraints excluded: chain H residue 22 THR Chi-restraints excluded: chain H residue 31 VAL Chi-restraints excluded: chain H residue 54 THR Chi-restraints excluded: chain H residue 96 VAL Chi-restraints excluded: chain H residue 120 MET Chi-restraints excluded: chain H residue 137 VAL Chi-restraints excluded: chain I residue 14 ASN Chi-restraints excluded: chain I residue 115 VAL Chi-restraints excluded: chain I residue 127 LYS Chi-restraints excluded: chain L residue 44 LYS Chi-restraints excluded: chain L residue 46 ILE Chi-restraints excluded: chain L residue 85 GLN Chi-restraints excluded: chain L residue 88 LEU Chi-restraints excluded: chain L residue 95 VAL Chi-restraints excluded: chain L residue 117 TYR Chi-restraints excluded: chain L residue 121 GLN Chi-restraints excluded: chain L residue 137 VAL Chi-restraints excluded: chain L residue 154 LEU Chi-restraints excluded: chain M residue 63 LEU Chi-restraints excluded: chain M residue 140 THR Chi-restraints excluded: chain M residue 146 ASN Chi-restraints excluded: chain M residue 184 THR Chi-restraints excluded: chain P residue 42 VAL Chi-restraints excluded: chain P residue 54 THR Chi-restraints excluded: chain P residue 80 ILE Chi-restraints excluded: chain Q residue 14 ASN Chi-restraints excluded: chain Q residue 63 LEU Chi-restraints excluded: chain Q residue 77 PHE Chi-restraints excluded: chain Q residue 119 LEU Chi-restraints excluded: chain Q residue 146 ASN Chi-restraints excluded: chain Q residue 152 ASP Chi-restraints excluded: chain T residue 32 LEU Chi-restraints excluded: chain T residue 41 TRP Chi-restraints excluded: chain T residue 42 VAL Chi-restraints excluded: chain T residue 66 LEU Chi-restraints excluded: chain T residue 120 MET Chi-restraints excluded: chain T residue 137 VAL Chi-restraints excluded: chain T residue 162 LEU Chi-restraints excluded: chain U residue 16 THR Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain U residue 82 ILE Chi-restraints excluded: chain U residue 168 ILE Chi-restraints excluded: chain U residue 177 THR Chi-restraints excluded: chain U residue 184 THR Chi-restraints excluded: chain X residue 100 ILE Chi-restraints excluded: chain X residue 148 VAL Chi-restraints excluded: chain X residue 158 GLU Chi-restraints excluded: chain Y residue 14 ASN Chi-restraints excluded: chain Y residue 16 THR Chi-restraints excluded: chain Y residue 35 ASP Chi-restraints excluded: chain Y residue 66 THR Chi-restraints excluded: chain Y residue 83 ILE Chi-restraints excluded: chain Y residue 124 ASN Chi-restraints excluded: chain Y residue 142 LEU Chi-restraints excluded: chain Y residue 168 ILE Chi-restraints excluded: chain 3 residue 22 THR Chi-restraints excluded: chain 3 residue 47 ASP Chi-restraints excluded: chain 3 residue 59 SER Chi-restraints excluded: chain 3 residue 64 SER Chi-restraints excluded: chain 3 residue 96 VAL Chi-restraints excluded: chain 3 residue 101 LEU Chi-restraints excluded: chain 3 residue 117 TYR Chi-restraints excluded: chain 4 residue 47 ASN Chi-restraints excluded: chain 4 residue 67 LEU Chi-restraints excluded: chain 4 residue 113 ASN Chi-restraints excluded: chain 4 residue 136 GLU Chi-restraints excluded: chain 4 residue 148 ILE Chi-restraints excluded: chain 4 residue 178 THR Chi-restraints excluded: chain 7 residue 34 LYS Chi-restraints excluded: chain 7 residue 50 SER Chi-restraints excluded: chain 7 residue 80 ILE Chi-restraints excluded: chain 7 residue 147 THR Chi-restraints excluded: chain 7 residue 163 LYS Chi-restraints excluded: chain 8 residue 14 ASN Chi-restraints excluded: chain 8 residue 81 GLN Chi-restraints excluded: chain 8 residue 140 THR Chi-restraints excluded: chain 8 residue 195 SER Chi-restraints excluded: chain c residue 54 THR Chi-restraints excluded: chain c residue 66 LEU Chi-restraints excluded: chain c residue 85 GLN Chi-restraints excluded: chain c residue 100 ILE Chi-restraints excluded: chain c residue 101 LEU Chi-restraints excluded: chain c residue 110 GLN Chi-restraints excluded: chain c residue 153 VAL Chi-restraints excluded: chain d residue 29 VAL Chi-restraints excluded: chain d residue 184 THR Chi-restraints excluded: chain g residue 47 ASP Chi-restraints excluded: chain g residue 66 LEU Chi-restraints excluded: chain g residue 85 GLN Chi-restraints excluded: chain g residue 100 ILE Chi-restraints excluded: chain g residue 101 LEU Chi-restraints excluded: chain g residue 106 GLU Chi-restraints excluded: chain g residue 109 THR Chi-restraints excluded: chain g residue 117 TYR Chi-restraints excluded: chain g residue 134 TYR Chi-restraints excluded: chain g residue 146 HIS Chi-restraints excluded: chain h residue 70 SER Chi-restraints excluded: chain h residue 82 ILE Chi-restraints excluded: chain h residue 175 ILE Chi-restraints excluded: chain h residue 177 THR Chi-restraints excluded: chain h residue 178 THR Chi-restraints excluded: chain h residue 187 PHE Chi-restraints excluded: chain k residue 100 ILE Chi-restraints excluded: chain k residue 101 LEU Chi-restraints excluded: chain k residue 117 TYR Chi-restraints excluded: chain k residue 120 MET Chi-restraints excluded: chain l residue 29 VAL Chi-restraints excluded: chain l residue 87 ILE Chi-restraints excluded: chain l residue 126 LEU Chi-restraints excluded: chain l residue 146 ASN Chi-restraints excluded: chain l residue 168 ILE Chi-restraints excluded: chain l residue 175 ILE Chi-restraints excluded: chain l residue 177 THR Chi-restraints excluded: chain l residue 187 PHE Chi-restraints excluded: chain o residue 64 SER Chi-restraints excluded: chain o residue 96 VAL Chi-restraints excluded: chain p residue 29 VAL Chi-restraints excluded: chain p residue 67 LEU Chi-restraints excluded: chain p residue 136 GLU Chi-restraints excluded: chain p residue 147 VAL Chi-restraints excluded: chain p residue 163 ASN Chi-restraints excluded: chain p residue 175 ILE Chi-restraints excluded: chain p residue 178 THR Chi-restraints excluded: chain p residue 184 THR Chi-restraints excluded: chain s residue 9 SER Chi-restraints excluded: chain s residue 42 VAL Chi-restraints excluded: chain s residue 85 GLN Chi-restraints excluded: chain s residue 88 LEU Chi-restraints excluded: chain s residue 96 VAL Chi-restraints excluded: chain s residue 100 ILE Chi-restraints excluded: chain s residue 123 MET Chi-restraints excluded: chain s residue 148 VAL Chi-restraints excluded: chain t residue 105 TYR Chi-restraints excluded: chain t residue 124 ASN Chi-restraints excluded: chain t residue 140 THR Chi-restraints excluded: chain t residue 142 LEU Chi-restraints excluded: chain t residue 153 ASP Chi-restraints excluded: chain t residue 163 ASN Chi-restraints excluded: chain t residue 175 ILE Chi-restraints excluded: chain t residue 177 THR Chi-restraints excluded: chain w residue 32 LEU Chi-restraints excluded: chain w residue 41 TRP Chi-restraints excluded: chain w residue 62 GLN Chi-restraints excluded: chain w residue 78 TYR Chi-restraints excluded: chain w residue 85 GLN Chi-restraints excluded: chain w residue 88 LEU Chi-restraints excluded: chain w residue 100 ILE Chi-restraints excluded: chain w residue 116 LEU Chi-restraints excluded: chain w residue 145 THR Chi-restraints excluded: chain x residue 27 ILE Chi-restraints excluded: chain x residue 35 ASP Chi-restraints excluded: chain x residue 79 LEU Chi-restraints excluded: chain x residue 140 THR Chi-restraints excluded: chain x residue 155 VAL Chi-restraints excluded: chain x residue 178 THR Chi-restraints excluded: chain x residue 192 SER Chi-restraints excluded: chain AA residue 32 LEU Chi-restraints excluded: chain AA residue 60 ASP Chi-restraints excluded: chain AA residue 70 VAL Chi-restraints excluded: chain AA residue 85 GLN Chi-restraints excluded: chain AA residue 109 THR Chi-restraints excluded: chain AA residue 120 MET Chi-restraints excluded: chain AB residue 27 ILE Chi-restraints excluded: chain AB residue 83 ILE Chi-restraints excluded: chain AB residue 140 THR Chi-restraints excluded: chain AB residue 142 LEU Chi-restraints excluded: chain AB residue 175 ILE Chi-restraints excluded: chain AB residue 178 THR Chi-restraints excluded: chain AB residue 187 PHE Chi-restraints excluded: chain A residue 42 VAL Chi-restraints excluded: chain A residue 66 LEU Chi-restraints excluded: chain A residue 91 TYR Chi-restraints excluded: chain A residue 102 ASP Chi-restraints excluded: chain A residue 137 VAL Chi-restraints excluded: chain A residue 153 VAL Chi-restraints excluded: chain a residue 14 ASN Chi-restraints excluded: chain a residue 16 THR Chi-restraints excluded: chain a residue 35 ASP Chi-restraints excluded: chain a residue 83 ILE Chi-restraints excluded: chain a residue 118 ILE Chi-restraints excluded: chain a residue 140 THR Chi-restraints excluded: chain a residue 175 ILE Chi-restraints excluded: chain a residue 177 THR Chi-restraints excluded: chain a residue 178 THR Chi-restraints excluded: chain AE residue 85 GLN Chi-restraints excluded: chain AE residue 101 LEU Chi-restraints excluded: chain AE residue 117 TYR Chi-restraints excluded: chain AE residue 137 VAL Chi-restraints excluded: chain AE residue 145 THR Chi-restraints excluded: chain AE residue 158 GLU Chi-restraints excluded: chain AF residue 67 LEU Chi-restraints excluded: chain AF residue 97 THR Chi-restraints excluded: chain AF residue 140 THR Chi-restraints excluded: chain AF residue 184 THR Chi-restraints excluded: chain AI residue 42 VAL Chi-restraints excluded: chain AI residue 46 ILE Chi-restraints excluded: chain AI residue 58 ILE Chi-restraints excluded: chain AI residue 83 THR Chi-restraints excluded: chain AI residue 109 THR Chi-restraints excluded: chain AJ residue 29 VAL Chi-restraints excluded: chain AJ residue 46 SER Chi-restraints excluded: chain AJ residue 97 THR Chi-restraints excluded: chain AJ residue 104 LYS Chi-restraints excluded: chain AJ residue 127 LYS Chi-restraints excluded: chain AJ residue 149 SER Chi-restraints excluded: chain AJ residue 175 ILE Chi-restraints excluded: chain AJ residue 187 PHE Chi-restraints excluded: chain AM residue 70 VAL Chi-restraints excluded: chain AM residue 100 ILE Chi-restraints excluded: chain AM residue 117 TYR Chi-restraints excluded: chain AM residue 135 ILE Chi-restraints excluded: chain AM residue 145 THR Chi-restraints excluded: chain AN residue 82 ILE Chi-restraints excluded: chain AN residue 195 SER Chi-restraints excluded: chain AQ residue 9 SER Chi-restraints excluded: chain AQ residue 91 TYR Chi-restraints excluded: chain AQ residue 158 GLU Chi-restraints excluded: chain AR residue 69 SER Chi-restraints excluded: chain AR residue 96 GLU Chi-restraints excluded: chain AR residue 113 ASN Chi-restraints excluded: chain AR residue 126 LEU Chi-restraints excluded: chain AR residue 147 VAL Chi-restraints excluded: chain AR residue 177 THR Chi-restraints excluded: chain AR residue 187 PHE Chi-restraints excluded: chain AU residue 9 SER Chi-restraints excluded: chain AU residue 54 THR Chi-restraints excluded: chain AU residue 88 LEU Chi-restraints excluded: chain AU residue 100 ILE Chi-restraints excluded: chain AU residue 120 MET Chi-restraints excluded: chain AU residue 146 HIS Chi-restraints excluded: chain AV residue 14 ASN Chi-restraints excluded: chain AV residue 30 ASN Chi-restraints excluded: chain AV residue 66 THR Chi-restraints excluded: chain AV residue 69 SER Chi-restraints excluded: chain AV residue 83 ILE Chi-restraints excluded: chain AV residue 142 LEU Chi-restraints excluded: chain AV residue 147 VAL Chi-restraints excluded: chain AV residue 187 PHE Chi-restraints excluded: chain AY residue 25 VAL Chi-restraints excluded: chain AY residue 91 TYR Chi-restraints excluded: chain AY residue 117 TYR Chi-restraints excluded: chain AY residue 120 MET Chi-restraints excluded: chain AY residue 137 VAL Chi-restraints excluded: chain AY residue 139 ILE Chi-restraints excluded: chain AY residue 145 THR Chi-restraints excluded: chain AZ residue 30 ASN Chi-restraints excluded: chain AZ residue 65 THR Chi-restraints excluded: chain AZ residue 67 LEU Chi-restraints excluded: chain AZ residue 79 LEU Chi-restraints excluded: chain AZ residue 83 ILE Chi-restraints excluded: chain AZ residue 105 TYR Chi-restraints excluded: chain AZ residue 140 THR Chi-restraints excluded: chain AZ residue 155 VAL Chi-restraints excluded: chain AZ residue 175 ILE Chi-restraints excluded: chain AZ residue 178 THR Chi-restraints excluded: chain AZ residue 198 GLU Chi-restraints excluded: chain A2 residue 9 SER Chi-restraints excluded: chain A2 residue 54 THR Chi-restraints excluded: chain A2 residue 110 GLN Chi-restraints excluded: chain A2 residue 137 VAL Chi-restraints excluded: chain A2 residue 139 ILE Chi-restraints excluded: chain A3 residue 14 ASN Chi-restraints excluded: chain A3 residue 30 ASN Chi-restraints excluded: chain A3 residue 57 THR Chi-restraints excluded: chain A3 residue 83 ILE Chi-restraints excluded: chain A3 residue 163 ASN Chi-restraints excluded: chain A3 residue 187 PHE Chi-restraints excluded: chain A6 residue 32 LEU Chi-restraints excluded: chain A6 residue 91 TYR Chi-restraints excluded: chain A6 residue 120 MET Chi-restraints excluded: chain A6 residue 139 ILE Chi-restraints excluded: chain A7 residue 16 THR Chi-restraints excluded: chain A7 residue 66 THR Chi-restraints excluded: chain A7 residue 67 LEU Chi-restraints excluded: chain A7 residue 82 ILE Chi-restraints excluded: chain A7 residue 155 VAL Chi-restraints excluded: chain A7 residue 177 THR Chi-restraints excluded: chain A7 residue 187 PHE Chi-restraints excluded: chain BA residue 88 LEU Chi-restraints excluded: chain BA residue 117 TYR Chi-restraints excluded: chain BB residue 30 ASN Chi-restraints excluded: chain BB residue 40 PHE Chi-restraints excluded: chain BB residue 65 THR Chi-restraints excluded: chain BB residue 83 ILE Chi-restraints excluded: chain BB residue 97 THR Chi-restraints excluded: chain BB residue 105 TYR Chi-restraints excluded: chain BB residue 175 ILE Chi-restraints excluded: chain BB residue 187 PHE Chi-restraints excluded: chain BE residue 46 ILE Chi-restraints excluded: chain BE residue 100 ILE Chi-restraints excluded: chain BE residue 145 THR Chi-restraints excluded: chain BE residue 146 HIS Chi-restraints excluded: chain BF residue 59 ILE Chi-restraints excluded: chain BF residue 66 THR Chi-restraints excluded: chain BF residue 82 ILE Chi-restraints excluded: chain BF residue 118 ILE Chi-restraints excluded: chain BF residue 140 THR Chi-restraints excluded: chain BF residue 187 PHE Chi-restraints excluded: chain BI residue 32 LEU Chi-restraints excluded: chain BI residue 46 ILE Chi-restraints excluded: chain BI residue 83 THR Chi-restraints excluded: chain BI residue 96 VAL Chi-restraints excluded: chain BI residue 100 ILE Chi-restraints excluded: chain BI residue 154 LEU Chi-restraints excluded: chain BI residue 158 GLU Chi-restraints excluded: chain BJ residue 105 TYR Chi-restraints excluded: chain BJ residue 168 ILE Chi-restraints excluded: chain BJ residue 177 THR Chi-restraints excluded: chain BJ residue 178 THR Chi-restraints excluded: chain BM residue 54 THR Chi-restraints excluded: chain BM residue 66 LEU Chi-restraints excluded: chain BM residue 96 VAL Chi-restraints excluded: chain BM residue 146 HIS Chi-restraints excluded: chain BM residue 162 LEU Chi-restraints excluded: chain BN residue 13 ARG Chi-restraints excluded: chain BN residue 14 ASN Chi-restraints excluded: chain BN residue 67 LEU Chi-restraints excluded: chain BN residue 153 ASP Chi-restraints excluded: chain BN residue 187 PHE Chi-restraints excluded: chain BQ residue 24 ASN Chi-restraints excluded: chain BQ residue 42 VAL Chi-restraints excluded: chain BQ residue 74 VAL Chi-restraints excluded: chain BQ residue 101 LEU Chi-restraints excluded: chain BQ residue 137 VAL Chi-restraints excluded: chain BQ residue 147 THR Chi-restraints excluded: chain BR residue 14 ASN Chi-restraints excluded: chain BR residue 16 THR Chi-restraints excluded: chain BR residue 29 VAL Chi-restraints excluded: chain BR residue 70 SER Chi-restraints excluded: chain BR residue 82 ILE Chi-restraints excluded: chain BR residue 126 LEU Chi-restraints excluded: chain BU residue 25 VAL Chi-restraints excluded: chain BU residue 46 ILE Chi-restraints excluded: chain BU residue 66 LEU Chi-restraints excluded: chain BU residue 109 THR Chi-restraints excluded: chain BU residue 116 LEU Chi-restraints excluded: chain BU residue 137 VAL Chi-restraints excluded: chain BU residue 158 GLU Chi-restraints excluded: chain BV residue 14 ASN Chi-restraints excluded: chain BV residue 66 THR Chi-restraints excluded: chain BV residue 67 LEU Chi-restraints excluded: chain BV residue 82 ILE Chi-restraints excluded: chain BV residue 96 GLU Chi-restraints excluded: chain BV residue 97 THR Chi-restraints excluded: chain BV residue 197 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1080 random chunks: chunk 525 optimal weight: 3.9990 chunk 680 optimal weight: 5.9990 chunk 912 optimal weight: 5.9990 chunk 262 optimal weight: 4.9990 chunk 790 optimal weight: 0.9990 chunk 126 optimal weight: 2.9990 chunk 238 optimal weight: 3.9990 chunk 858 optimal weight: 8.9990 chunk 359 optimal weight: 8.9990 chunk 881 optimal weight: 20.0000 chunk 108 optimal weight: 8.9990 overall best weight: 3.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 81 GLN ** P 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 30 ASN ** Y 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 24 ASN ** o 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 61 ASN s 85 GLN ** s 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 62 GLN x 84 ASN ** AA 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 98 ASN ** A 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 158 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 30 HIS AI 146 HIS ** AJ 124 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 62 GLN ** AN 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AV 30 ASN ** A2 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A3 81 GLN A3 146 ASN A3 163 ASN ** A3 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A6 112 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A7 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BA 121 GLN BI 121 GLN ** BJ 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BN 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BN 124 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BQ 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BQ 24 ASN BR 43 GLN ** BR 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BU 24 ASN ** BU 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3463 r_free = 0.3463 target = 0.104320 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3131 r_free = 0.3131 target = 0.084569 restraints weight = 231120.808| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.3187 r_free = 0.3187 target = 0.087688 restraints weight = 113014.903| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 44)----------------| | r_work = 0.3223 r_free = 0.3223 target = 0.089723 restraints weight = 70590.797| |-----------------------------------------------------------------------------| r_work (final): 0.3215 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8576 moved from start: 0.6171 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.056 101280 Z= 0.282 Angle : 0.787 12.554 140310 Z= 0.415 Chirality : 0.041 0.228 15780 Planarity : 0.004 0.084 15240 Dihedral : 17.408 88.784 20040 Min Nonbonded Distance : 2.059 Molprobity Statistics. All-atom Clashscore : 14.43 Ramachandran Plot: Outliers : 0.39 % Allowed : 7.17 % Favored : 92.45 % Rotamer: Outliers : 4.89 % Allowed : 32.53 % Favored : 62.58 % 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 (0.08), residues: 10380 helix: 0.58 (0.07), residues: 6030 sheet: 0.34 (0.25), residues: 360 loop : -1.83 (0.10), residues: 3990 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.041 0.001 TRP A 41 HIS 0.009 0.001 HISBA 30 PHE 0.035 0.002 PHEA3 100 TYR 0.047 0.002 TYRBB 31 ARG 0.020 0.001 ARGA2 15 =============================================================================== Job complete usr+sys time: 55849.02 seconds wall clock time: 963 minutes 56.33 seconds (57836.33 seconds total)