Starting phenix.real_space_refine on Fri Mar 15 07:06:30 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6u2w_20627/03_2024/6u2w_20627.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6u2w_20627/03_2024/6u2w_20627.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.63 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6u2w_20627/03_2024/6u2w_20627.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6u2w_20627/03_2024/6u2w_20627.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6u2w_20627/03_2024/6u2w_20627.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6u2w_20627/03_2024/6u2w_20627.pdb" } resolution = 3.63 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.032 sd= 1.459 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 384 5.16 5 C 43232 2.51 5 N 11504 2.21 5 O 13328 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ARG 118": "NH1" <-> "NH2" Residue "A ARG 136": "NH1" <-> "NH2" Residue "A ARG 171": "NH1" <-> "NH2" Residue "A ARG 205": "NH1" <-> "NH2" Residue "A ARG 257": "NH1" <-> "NH2" Residue "A PHE 393": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 444": "NH1" <-> "NH2" Residue "A TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 575": "NH1" <-> "NH2" Residue "B ARG 118": "NH1" <-> "NH2" Residue "B ARG 136": "NH1" <-> "NH2" Residue "B ARG 171": "NH1" <-> "NH2" Residue "B ARG 205": "NH1" <-> "NH2" Residue "B ARG 257": "NH1" <-> "NH2" Residue "B PHE 393": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 444": "NH1" <-> "NH2" Residue "B TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 575": "NH1" <-> "NH2" Residue "C ARG 118": "NH1" <-> "NH2" Residue "C ARG 136": "NH1" <-> "NH2" Residue "C ARG 171": "NH1" <-> "NH2" Residue "C ARG 205": "NH1" <-> "NH2" Residue "C ARG 257": "NH1" <-> "NH2" Residue "C PHE 393": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 444": "NH1" <-> "NH2" Residue "C TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 575": "NH1" <-> "NH2" Residue "D ARG 118": "NH1" <-> "NH2" Residue "D ARG 136": "NH1" <-> "NH2" Residue "D ARG 171": "NH1" <-> "NH2" Residue "D ARG 205": "NH1" <-> "NH2" Residue "D ARG 257": "NH1" <-> "NH2" Residue "D PHE 393": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 444": "NH1" <-> "NH2" Residue "D TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 575": "NH1" <-> "NH2" Residue "E ARG 118": "NH1" <-> "NH2" Residue "E ARG 136": "NH1" <-> "NH2" Residue "E ARG 171": "NH1" <-> "NH2" Residue "E ARG 205": "NH1" <-> "NH2" Residue "E ARG 257": "NH1" <-> "NH2" Residue "E PHE 393": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 444": "NH1" <-> "NH2" Residue "E TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 575": "NH1" <-> "NH2" Residue "F ARG 118": "NH1" <-> "NH2" Residue "F ARG 136": "NH1" <-> "NH2" Residue "F ARG 171": "NH1" <-> "NH2" Residue "F ARG 205": "NH1" <-> "NH2" Residue "F ARG 257": "NH1" <-> "NH2" Residue "F PHE 393": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 444": "NH1" <-> "NH2" Residue "F TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 575": "NH1" <-> "NH2" Residue "G ARG 118": "NH1" <-> "NH2" Residue "G ARG 136": "NH1" <-> "NH2" Residue "G ARG 171": "NH1" <-> "NH2" Residue "G ARG 205": "NH1" <-> "NH2" Residue "G ARG 257": "NH1" <-> "NH2" Residue "G PHE 393": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 444": "NH1" <-> "NH2" Residue "G TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 575": "NH1" <-> "NH2" Residue "H ARG 118": "NH1" <-> "NH2" Residue "H ARG 136": "NH1" <-> "NH2" Residue "H ARG 171": "NH1" <-> "NH2" Residue "H ARG 205": "NH1" <-> "NH2" Residue "H ARG 257": "NH1" <-> "NH2" Residue "H PHE 393": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 444": "NH1" <-> "NH2" Residue "H TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 575": "NH1" <-> "NH2" Residue "I ARG 118": "NH1" <-> "NH2" Residue "I ARG 136": "NH1" <-> "NH2" Residue "I ARG 171": "NH1" <-> "NH2" Residue "I ARG 205": "NH1" <-> "NH2" Residue "I ARG 257": "NH1" <-> "NH2" Residue "I PHE 393": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 444": "NH1" <-> "NH2" Residue "I TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 575": "NH1" <-> "NH2" Residue "J ARG 118": "NH1" <-> "NH2" Residue "J ARG 136": "NH1" <-> "NH2" Residue "J ARG 171": "NH1" <-> "NH2" Residue "J ARG 205": "NH1" <-> "NH2" Residue "J ARG 257": "NH1" <-> "NH2" Residue "J PHE 393": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 444": "NH1" <-> "NH2" Residue "J TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 575": "NH1" <-> "NH2" Residue "K ARG 118": "NH1" <-> "NH2" Residue "K ARG 136": "NH1" <-> "NH2" Residue "K ARG 171": "NH1" <-> "NH2" Residue "K ARG 205": "NH1" <-> "NH2" Residue "K ARG 257": "NH1" <-> "NH2" Residue "K PHE 393": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 444": "NH1" <-> "NH2" Residue "K TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 575": "NH1" <-> "NH2" Residue "L ARG 118": "NH1" <-> "NH2" Residue "L ARG 136": "NH1" <-> "NH2" Residue "L ARG 171": "NH1" <-> "NH2" Residue "L ARG 205": "NH1" <-> "NH2" Residue "L ARG 257": "NH1" <-> "NH2" Residue "L PHE 393": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 444": "NH1" <-> "NH2" Residue "L TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 575": "NH1" <-> "NH2" Residue "M ARG 118": "NH1" <-> "NH2" Residue "M ARG 136": "NH1" <-> "NH2" Residue "M ARG 171": "NH1" <-> "NH2" Residue "M ARG 205": "NH1" <-> "NH2" Residue "M ARG 257": "NH1" <-> "NH2" Residue "M PHE 393": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 444": "NH1" <-> "NH2" Residue "M TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 575": "NH1" <-> "NH2" Residue "N ARG 118": "NH1" <-> "NH2" Residue "N ARG 136": "NH1" <-> "NH2" Residue "N ARG 171": "NH1" <-> "NH2" Residue "N ARG 205": "NH1" <-> "NH2" Residue "N ARG 257": "NH1" <-> "NH2" Residue "N PHE 393": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 444": "NH1" <-> "NH2" Residue "N TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 575": "NH1" <-> "NH2" Residue "O ARG 118": "NH1" <-> "NH2" Residue "O ARG 136": "NH1" <-> "NH2" Residue "O ARG 171": "NH1" <-> "NH2" Residue "O ARG 205": "NH1" <-> "NH2" Residue "O ARG 257": "NH1" <-> "NH2" Residue "O PHE 393": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 444": "NH1" <-> "NH2" Residue "O TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 575": "NH1" <-> "NH2" Residue "P ARG 118": "NH1" <-> "NH2" Residue "P ARG 136": "NH1" <-> "NH2" Residue "P ARG 171": "NH1" <-> "NH2" Residue "P ARG 205": "NH1" <-> "NH2" Residue "P ARG 257": "NH1" <-> "NH2" Residue "P PHE 393": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 444": "NH1" <-> "NH2" Residue "P TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 575": "NH1" <-> "NH2" 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: 68448 Number of models: 1 Model: "" Number of chains: 48 Chain: "A" Number of atoms: 4222 Number of conformers: 1 Conformer: "" Number of residues, atoms: 544, 4222 Classifications: {'peptide': 544} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 31, 'TRANS': 511} Chain breaks: 3 Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 9 Chain: "B" Number of atoms: 4222 Number of conformers: 1 Conformer: "" Number of residues, atoms: 544, 4222 Classifications: {'peptide': 544} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 31, 'TRANS': 511} Chain breaks: 3 Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 9 Chain: "C" Number of atoms: 4222 Number of conformers: 1 Conformer: "" Number of residues, atoms: 544, 4222 Classifications: {'peptide': 544} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 31, 'TRANS': 511} Chain breaks: 3 Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 9 Chain: "D" Number of atoms: 4222 Number of conformers: 1 Conformer: "" Number of residues, atoms: 544, 4222 Classifications: {'peptide': 544} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 31, 'TRANS': 511} Chain breaks: 3 Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 9 Chain: "E" Number of atoms: 4222 Number of conformers: 1 Conformer: "" Number of residues, atoms: 544, 4222 Classifications: {'peptide': 544} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 31, 'TRANS': 511} Chain breaks: 3 Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 9 Chain: "F" Number of atoms: 4222 Number of conformers: 1 Conformer: "" Number of residues, atoms: 544, 4222 Classifications: {'peptide': 544} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 31, 'TRANS': 511} Chain breaks: 3 Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 9 Chain: "G" Number of atoms: 4222 Number of conformers: 1 Conformer: "" Number of residues, atoms: 544, 4222 Classifications: {'peptide': 544} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 31, 'TRANS': 511} Chain breaks: 3 Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 9 Chain: "H" Number of atoms: 4222 Number of conformers: 1 Conformer: "" Number of residues, atoms: 544, 4222 Classifications: {'peptide': 544} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 31, 'TRANS': 511} Chain breaks: 3 Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 9 Chain: "I" Number of atoms: 4222 Number of conformers: 1 Conformer: "" Number of residues, atoms: 544, 4222 Classifications: {'peptide': 544} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 31, 'TRANS': 511} Chain breaks: 3 Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 9 Chain: "J" Number of atoms: 4222 Number of conformers: 1 Conformer: "" Number of residues, atoms: 544, 4222 Classifications: {'peptide': 544} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 31, 'TRANS': 511} Chain breaks: 3 Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 9 Chain: "K" Number of atoms: 4222 Number of conformers: 1 Conformer: "" Number of residues, atoms: 544, 4222 Classifications: {'peptide': 544} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 31, 'TRANS': 511} Chain breaks: 3 Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 9 Chain: "L" Number of atoms: 4222 Number of conformers: 1 Conformer: "" Number of residues, atoms: 544, 4222 Classifications: {'peptide': 544} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 31, 'TRANS': 511} Chain breaks: 3 Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 9 Chain: "M" Number of atoms: 4222 Number of conformers: 1 Conformer: "" Number of residues, atoms: 544, 4222 Classifications: {'peptide': 544} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 31, 'TRANS': 511} Chain breaks: 3 Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 9 Chain: "N" Number of atoms: 4222 Number of conformers: 1 Conformer: "" Number of residues, atoms: 544, 4222 Classifications: {'peptide': 544} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 31, 'TRANS': 511} Chain breaks: 3 Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 9 Chain: "O" Number of atoms: 4222 Number of conformers: 1 Conformer: "" Number of residues, atoms: 544, 4222 Classifications: {'peptide': 544} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 31, 'TRANS': 511} Chain breaks: 3 Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 9 Chain: "P" Number of atoms: 4222 Number of conformers: 1 Conformer: "" Number of residues, atoms: 544, 4222 Classifications: {'peptide': 544} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 31, 'TRANS': 511} Chain breaks: 3 Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 9 Chain: "Q" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "R" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "S" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "T" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "U" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "V" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "W" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "X" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "Y" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "Z" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "a" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "b" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "c" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "d" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "e" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "f" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "g" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "h" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "i" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "j" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "k" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "l" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "m" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "n" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "o" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "p" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "q" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "r" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "s" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "t" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "u" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "v" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Time building chain proxies: 26.63, per 1000 atoms: 0.39 Number of scatterers: 68448 At special positions: 0 Unit cell: (250.6, 250.6, 98, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 384 16.00 O 13328 8.00 N 11504 7.00 C 43232 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=112, symmetry=0 Simple disulfide: pdb=" SG CYS A 333 " - pdb=" SG CYS A 352 " distance=2.03 Simple disulfide: pdb=" SG CYS A 368 " - pdb=" SG CYS A 380 " distance=2.03 Simple disulfide: pdb=" SG CYS A 395 " - pdb=" SG CYS A 448 " distance=2.03 Simple disulfide: pdb=" SG CYS A 418 " - pdb=" SG CYS A 432 " distance=2.03 Simple disulfide: pdb=" SG CYS A 480 " - pdb=" SG CYS A 496 " distance=2.03 Simple disulfide: pdb=" SG CYS A 517 " - pdb=" SG CYS A 555 " distance=2.03 Simple disulfide: pdb=" SG CYS A 540 " - pdb=" SG CYS A 560 " distance=2.03 Simple disulfide: pdb=" SG CYS B 333 " - pdb=" SG CYS B 352 " distance=2.03 Simple disulfide: pdb=" SG CYS B 368 " - pdb=" SG CYS B 380 " distance=2.03 Simple disulfide: pdb=" SG CYS B 395 " - pdb=" SG CYS B 448 " distance=2.03 Simple disulfide: pdb=" SG CYS B 418 " - pdb=" SG CYS B 432 " distance=2.03 Simple disulfide: pdb=" SG CYS B 480 " - pdb=" SG CYS B 496 " distance=2.03 Simple disulfide: pdb=" SG CYS B 517 " - pdb=" SG CYS B 555 " distance=2.03 Simple disulfide: pdb=" SG CYS B 540 " - pdb=" SG CYS B 560 " distance=2.03 Simple disulfide: pdb=" SG CYS C 333 " - pdb=" SG CYS C 352 " distance=2.03 Simple disulfide: pdb=" SG CYS C 368 " - pdb=" SG CYS C 380 " distance=2.03 Simple disulfide: pdb=" SG CYS C 395 " - pdb=" SG CYS C 448 " distance=2.03 Simple disulfide: pdb=" SG CYS C 418 " - pdb=" SG CYS C 432 " distance=2.03 Simple disulfide: pdb=" SG CYS C 480 " - pdb=" SG CYS C 496 " distance=2.03 Simple disulfide: pdb=" SG CYS C 517 " - pdb=" SG CYS C 555 " distance=2.03 Simple disulfide: pdb=" SG CYS C 540 " - pdb=" SG CYS C 560 " distance=2.03 Simple disulfide: pdb=" SG CYS D 333 " - pdb=" SG CYS D 352 " distance=2.03 Simple disulfide: pdb=" SG CYS D 368 " - pdb=" SG CYS D 380 " distance=2.03 Simple disulfide: pdb=" SG CYS D 395 " - pdb=" SG CYS D 448 " distance=2.03 Simple disulfide: pdb=" SG CYS D 418 " - pdb=" SG CYS D 432 " distance=2.03 Simple disulfide: pdb=" SG CYS D 480 " - pdb=" SG CYS D 496 " distance=2.03 Simple disulfide: pdb=" SG CYS D 517 " - pdb=" SG CYS D 555 " distance=2.03 Simple disulfide: pdb=" SG CYS D 540 " - pdb=" SG CYS D 560 " distance=2.03 Simple disulfide: pdb=" SG CYS E 333 " - pdb=" SG CYS E 352 " distance=2.03 Simple disulfide: pdb=" SG CYS E 368 " - pdb=" SG CYS E 380 " distance=2.03 Simple disulfide: pdb=" SG CYS E 395 " - pdb=" SG CYS E 448 " distance=2.03 Simple disulfide: pdb=" SG CYS E 418 " - pdb=" SG CYS E 432 " distance=2.03 Simple disulfide: pdb=" SG CYS E 480 " - pdb=" SG CYS E 496 " distance=2.03 Simple disulfide: pdb=" SG CYS E 517 " - pdb=" SG CYS E 555 " distance=2.03 Simple disulfide: pdb=" SG CYS E 540 " - pdb=" SG CYS E 560 " distance=2.03 Simple disulfide: pdb=" SG CYS F 333 " - pdb=" SG CYS F 352 " distance=2.03 Simple disulfide: pdb=" SG CYS F 368 " - pdb=" SG CYS F 380 " distance=2.03 Simple disulfide: pdb=" SG CYS F 395 " - pdb=" SG CYS F 448 " distance=2.03 Simple disulfide: pdb=" SG CYS F 418 " - pdb=" SG CYS F 432 " distance=2.03 Simple disulfide: pdb=" SG CYS F 480 " - pdb=" SG CYS F 496 " distance=2.03 Simple disulfide: pdb=" SG CYS F 517 " - pdb=" SG CYS F 555 " distance=2.03 Simple disulfide: pdb=" SG CYS F 540 " - pdb=" SG CYS F 560 " distance=2.03 Simple disulfide: pdb=" SG CYS G 333 " - pdb=" SG CYS G 352 " distance=2.03 Simple disulfide: pdb=" SG CYS G 368 " - pdb=" SG CYS G 380 " distance=2.03 Simple disulfide: pdb=" SG CYS G 395 " - pdb=" SG CYS G 448 " distance=2.03 Simple disulfide: pdb=" SG CYS G 418 " - pdb=" SG CYS G 432 " distance=2.03 Simple disulfide: pdb=" SG CYS G 480 " - pdb=" SG CYS G 496 " distance=2.03 Simple disulfide: pdb=" SG CYS G 517 " - pdb=" SG CYS G 555 " distance=2.03 Simple disulfide: pdb=" SG CYS G 540 " - pdb=" SG CYS G 560 " distance=2.03 Simple disulfide: pdb=" SG CYS H 333 " - pdb=" SG CYS H 352 " distance=2.03 Simple disulfide: pdb=" SG CYS H 368 " - pdb=" SG CYS H 380 " distance=2.03 Simple disulfide: pdb=" SG CYS H 395 " - pdb=" SG CYS H 448 " distance=2.03 Simple disulfide: pdb=" SG CYS H 418 " - pdb=" SG CYS H 432 " distance=2.03 Simple disulfide: pdb=" SG CYS H 480 " - pdb=" SG CYS H 496 " distance=2.03 Simple disulfide: pdb=" SG CYS H 517 " - pdb=" SG CYS H 555 " distance=2.03 Simple disulfide: pdb=" SG CYS H 540 " - pdb=" SG CYS H 560 " distance=2.03 Simple disulfide: pdb=" SG CYS I 333 " - pdb=" SG CYS I 352 " distance=2.03 Simple disulfide: pdb=" SG CYS I 368 " - pdb=" SG CYS I 380 " distance=2.03 Simple disulfide: pdb=" SG CYS I 395 " - pdb=" SG CYS I 448 " distance=2.03 Simple disulfide: pdb=" SG CYS I 418 " - pdb=" SG CYS I 432 " distance=2.03 Simple disulfide: pdb=" SG CYS I 480 " - pdb=" SG CYS I 496 " distance=2.03 Simple disulfide: pdb=" SG CYS I 517 " - pdb=" SG CYS I 555 " distance=2.03 Simple disulfide: pdb=" SG CYS I 540 " - pdb=" SG CYS I 560 " distance=2.03 Simple disulfide: pdb=" SG CYS J 333 " - pdb=" SG CYS J 352 " distance=2.03 Simple disulfide: pdb=" SG CYS J 368 " - pdb=" SG CYS J 380 " distance=2.03 Simple disulfide: pdb=" SG CYS J 395 " - pdb=" SG CYS J 448 " distance=2.03 Simple disulfide: pdb=" SG CYS J 418 " - pdb=" SG CYS J 432 " distance=2.03 Simple disulfide: pdb=" SG CYS J 480 " - pdb=" SG CYS J 496 " distance=2.03 Simple disulfide: pdb=" SG CYS J 517 " - pdb=" SG CYS J 555 " distance=2.03 Simple disulfide: pdb=" SG CYS J 540 " - pdb=" SG CYS J 560 " distance=2.03 Simple disulfide: pdb=" SG CYS K 333 " - pdb=" SG CYS K 352 " distance=2.03 Simple disulfide: pdb=" SG CYS K 368 " - pdb=" SG CYS K 380 " distance=2.03 Simple disulfide: pdb=" SG CYS K 395 " - pdb=" SG CYS K 448 " distance=2.03 Simple disulfide: pdb=" SG CYS K 418 " - pdb=" SG CYS K 432 " distance=2.03 Simple disulfide: pdb=" SG CYS K 480 " - pdb=" SG CYS K 496 " distance=2.03 Simple disulfide: pdb=" SG CYS K 517 " - pdb=" SG CYS K 555 " distance=2.03 Simple disulfide: pdb=" SG CYS K 540 " - pdb=" SG CYS K 560 " distance=2.03 Simple disulfide: pdb=" SG CYS L 333 " - pdb=" SG CYS L 352 " distance=2.03 Simple disulfide: pdb=" SG CYS L 368 " - pdb=" SG CYS L 380 " distance=2.03 Simple disulfide: pdb=" SG CYS L 395 " - pdb=" SG CYS L 448 " distance=2.03 Simple disulfide: pdb=" SG CYS L 418 " - pdb=" SG CYS L 432 " distance=2.03 Simple disulfide: pdb=" SG CYS L 480 " - pdb=" SG CYS L 496 " distance=2.03 Simple disulfide: pdb=" SG CYS L 517 " - pdb=" SG CYS L 555 " distance=2.03 Simple disulfide: pdb=" SG CYS L 540 " - pdb=" SG CYS L 560 " distance=2.03 Simple disulfide: pdb=" SG CYS M 333 " - pdb=" SG CYS M 352 " distance=2.03 Simple disulfide: pdb=" SG CYS M 368 " - pdb=" SG CYS M 380 " distance=2.03 Simple disulfide: pdb=" SG CYS M 395 " - pdb=" SG CYS M 448 " distance=2.03 Simple disulfide: pdb=" SG CYS M 418 " - pdb=" SG CYS M 432 " distance=2.03 Simple disulfide: pdb=" SG CYS M 480 " - pdb=" SG CYS M 496 " distance=2.03 Simple disulfide: pdb=" SG CYS M 517 " - pdb=" SG CYS M 555 " distance=2.03 Simple disulfide: pdb=" SG CYS M 540 " - pdb=" SG CYS M 560 " distance=2.03 Simple disulfide: pdb=" SG CYS N 333 " - pdb=" SG CYS N 352 " distance=2.03 Simple disulfide: pdb=" SG CYS N 368 " - pdb=" SG CYS N 380 " distance=2.03 Simple disulfide: pdb=" SG CYS N 395 " - pdb=" SG CYS N 448 " distance=2.03 Simple disulfide: pdb=" SG CYS N 418 " - pdb=" SG CYS N 432 " distance=2.03 Simple disulfide: pdb=" SG CYS N 480 " - pdb=" SG CYS N 496 " distance=2.03 Simple disulfide: pdb=" SG CYS N 517 " - pdb=" SG CYS N 555 " distance=2.03 Simple disulfide: pdb=" SG CYS N 540 " - pdb=" SG CYS N 560 " distance=2.03 Simple disulfide: pdb=" SG CYS O 333 " - pdb=" SG CYS O 352 " distance=2.03 Simple disulfide: pdb=" SG CYS O 368 " - pdb=" SG CYS O 380 " distance=2.03 Simple disulfide: pdb=" SG CYS O 395 " - pdb=" SG CYS O 448 " distance=2.03 Simple disulfide: pdb=" SG CYS O 418 " - pdb=" SG CYS O 432 " distance=2.03 Simple disulfide: pdb=" SG CYS O 480 " - pdb=" SG CYS O 496 " distance=2.03 Simple disulfide: pdb=" SG CYS O 517 " - pdb=" SG CYS O 555 " distance=2.03 Simple disulfide: pdb=" SG CYS O 540 " - pdb=" SG CYS O 560 " distance=2.03 Simple disulfide: pdb=" SG CYS P 333 " - pdb=" SG CYS P 352 " distance=2.03 Simple disulfide: pdb=" SG CYS P 368 " - pdb=" SG CYS P 380 " distance=2.03 Simple disulfide: pdb=" SG CYS P 395 " - pdb=" SG CYS P 448 " distance=2.03 Simple disulfide: pdb=" SG CYS P 418 " - pdb=" SG CYS P 432 " distance=2.03 Simple disulfide: pdb=" SG CYS P 480 " - pdb=" SG CYS P 496 " distance=2.03 Simple disulfide: pdb=" SG CYS P 517 " - pdb=" SG CYS P 555 " distance=2.03 Simple disulfide: pdb=" SG CYS P 540 " - pdb=" SG CYS P 560 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Links applied BETA1-4 " NAG Q 1 " - " NAG Q 2 " " NAG R 1 " - " NAG R 2 " " NAG S 1 " - " NAG S 2 " " NAG T 1 " - " NAG T 2 " " NAG U 1 " - " NAG U 2 " " NAG V 1 " - " NAG V 2 " " NAG W 1 " - " NAG W 2 " " NAG X 1 " - " NAG X 2 " " NAG Y 1 " - " NAG Y 2 " " NAG Z 1 " - " NAG Z 2 " " NAG a 1 " - " NAG a 2 " " NAG b 1 " - " NAG b 2 " " NAG c 1 " - " NAG c 2 " " NAG d 1 " - " NAG d 2 " " NAG e 1 " - " NAG e 2 " " NAG f 1 " - " NAG f 2 " " NAG g 1 " - " NAG g 2 " " NAG h 1 " - " NAG h 2 " " NAG i 1 " - " NAG i 2 " " NAG j 1 " - " NAG j 2 " " NAG k 1 " - " NAG k 2 " " NAG l 1 " - " NAG l 2 " " NAG m 1 " - " NAG m 2 " " NAG n 1 " - " NAG n 2 " " NAG o 1 " - " NAG o 2 " " NAG p 1 " - " NAG p 2 " " NAG q 1 " - " NAG q 2 " " NAG r 1 " - " NAG r 2 " " NAG s 1 " - " NAG s 2 " " NAG t 1 " - " NAG t 2 " " NAG u 1 " - " NAG u 2 " " NAG v 1 " - " NAG v 2 " NAG-ASN " NAG Q 1 " - " ASN A 168 " " NAG R 1 " - " ASN A 252 " " NAG S 1 " - " ASN B 168 " " NAG T 1 " - " ASN B 252 " " NAG U 1 " - " ASN C 168 " " NAG V 1 " - " ASN C 252 " " NAG W 1 " - " ASN D 168 " " NAG X 1 " - " ASN D 252 " " NAG Y 1 " - " ASN E 168 " " NAG Z 1 " - " ASN E 252 " " NAG a 1 " - " ASN F 168 " " NAG b 1 " - " ASN F 252 " " NAG c 1 " - " ASN G 168 " " NAG d 1 " - " ASN G 252 " " NAG e 1 " - " ASN H 168 " " NAG f 1 " - " ASN H 252 " " NAG g 1 " - " ASN I 168 " " NAG h 1 " - " ASN I 252 " " NAG i 1 " - " ASN J 168 " " NAG j 1 " - " ASN J 252 " " NAG k 1 " - " ASN K 168 " " NAG l 1 " - " ASN K 252 " " NAG m 1 " - " ASN L 168 " " NAG n 1 " - " ASN L 252 " " NAG o 1 " - " ASN M 168 " " NAG p 1 " - " ASN M 252 " " NAG q 1 " - " ASN N 168 " " NAG r 1 " - " ASN N 252 " " NAG s 1 " - " ASN O 168 " " NAG t 1 " - " ASN O 252 " " NAG u 1 " - " ASN P 168 " " NAG v 1 " - " ASN P 252 " Time building additional restraints: 19.62 Conformation dependent library (CDL) restraints added in 9.3 seconds 17152 Ramachandran restraints generated. 8576 Oldfield, 0 Emsley, 8576 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 16160 Finding SS restraints... Secondary structure from input PDB file: 208 helices and 144 sheets defined 23.5% alpha, 12.9% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 5.26 Creating SS restraints... Processing helix chain 'A' and resid 13 through 22 removed outlier: 3.876A pdb=" N CYS A 17 " --> pdb=" O GLY A 13 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N LYS A 18 " --> pdb=" O VAL A 14 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA A 20 " --> pdb=" O LYS A 16 " (cutoff:3.500A) Processing helix chain 'A' and resid 100 through 104 removed outlier: 4.407A pdb=" N SER A 103 " --> pdb=" O THR A 100 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N LEU A 104 " --> pdb=" O GLU A 101 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 100 through 104' Processing helix chain 'A' and resid 113 through 126 removed outlier: 3.568A pdb=" N GLN A 117 " --> pdb=" O SER A 113 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ARG A 118 " --> pdb=" O THR A 114 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N MET A 119 " --> pdb=" O GLU A 115 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N THR A 121 " --> pdb=" O GLN A 117 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N LEU A 122 " --> pdb=" O ARG A 118 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N LYS A 125 " --> pdb=" O THR A 121 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N ASP A 126 " --> pdb=" O LEU A 122 " (cutoff:3.500A) Processing helix chain 'A' and resid 151 through 164 removed outlier: 3.635A pdb=" N GLU A 157 " --> pdb=" O GLY A 153 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N ASP A 160 " --> pdb=" O LYS A 156 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N ILE A 161 " --> pdb=" O GLU A 157 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N SER A 162 " --> pdb=" O LEU A 158 " (cutoff:3.500A) Processing helix chain 'A' and resid 173 through 185 removed outlier: 3.546A pdb=" N VAL A 181 " --> pdb=" O ALA A 177 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N LEU A 182 " --> pdb=" O GLU A 178 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ASN A 183 " --> pdb=" O LEU A 179 " (cutoff:3.500A) Processing helix chain 'A' and resid 206 through 212 removed outlier: 3.968A pdb=" N GLN A 210 " --> pdb=" O ALA A 206 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ASP A 211 " --> pdb=" O SER A 207 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N SER A 212 " --> pdb=" O PHE A 208 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 206 through 212' Processing helix chain 'A' and resid 215 through 233 removed outlier: 3.883A pdb=" N THR A 220 " --> pdb=" O ARG A 216 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N ALA A 221 " --> pdb=" O SER A 217 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N SER A 222 " --> pdb=" O ALA A 218 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LEU A 225 " --> pdb=" O ALA A 221 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N GLN A 228 " --> pdb=" O GLY A 224 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ASN A 229 " --> pdb=" O LEU A 225 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N PHE A 233 " --> pdb=" O ASN A 229 " (cutoff:3.500A) Processing helix chain 'A' and resid 271 through 278 removed outlier: 3.670A pdb=" N GLN A 276 " --> pdb=" O LEU A 272 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N GLY A 278 " --> pdb=" O ALA A 274 " (cutoff:3.500A) Processing helix chain 'A' and resid 294 through 296 No H-bonds generated for 'chain 'A' and resid 294 through 296' Processing helix chain 'A' and resid 306 through 317 removed outlier: 3.658A pdb=" N VAL A 310 " --> pdb=" O PRO A 306 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N LYS A 311 " --> pdb=" O GLY A 307 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N LYS A 312 " --> pdb=" O PRO A 308 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS A 315 " --> pdb=" O LYS A 311 " (cutoff:3.500A) Processing helix chain 'A' and resid 317 through 328 removed outlier: 3.588A pdb=" N VAL A 321 " --> pdb=" O VAL A 317 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N TYR A 325 " --> pdb=" O VAL A 321 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N ASN A 328 " --> pdb=" O TYR A 324 " (cutoff:3.500A) Processing helix chain 'A' and resid 379 through 384 Processing helix chain 'A' and resid 503 through 507 removed outlier: 3.834A pdb=" N PHE A 507 " --> pdb=" O GLY A 504 " (cutoff:3.500A) Processing helix chain 'B' and resid 13 through 22 removed outlier: 3.875A pdb=" N CYS B 17 " --> pdb=" O GLY B 13 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N LYS B 18 " --> pdb=" O VAL B 14 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA B 20 " --> pdb=" O LYS B 16 " (cutoff:3.500A) Processing helix chain 'B' and resid 100 through 104 removed outlier: 4.406A pdb=" N SER B 103 " --> pdb=" O THR B 100 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N LEU B 104 " --> pdb=" O GLU B 101 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 100 through 104' Processing helix chain 'B' and resid 113 through 126 removed outlier: 3.569A pdb=" N GLN B 117 " --> pdb=" O SER B 113 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ARG B 118 " --> pdb=" O THR B 114 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N MET B 119 " --> pdb=" O GLU B 115 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N THR B 121 " --> pdb=" O GLN B 117 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LEU B 122 " --> pdb=" O ARG B 118 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N LYS B 125 " --> pdb=" O THR B 121 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N ASP B 126 " --> pdb=" O LEU B 122 " (cutoff:3.500A) Processing helix chain 'B' and resid 151 through 164 removed outlier: 3.636A pdb=" N GLU B 157 " --> pdb=" O GLY B 153 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N ASP B 160 " --> pdb=" O LYS B 156 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N ILE B 161 " --> pdb=" O GLU B 157 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N SER B 162 " --> pdb=" O LEU B 158 " (cutoff:3.500A) Processing helix chain 'B' and resid 173 through 185 removed outlier: 3.546A pdb=" N VAL B 181 " --> pdb=" O ALA B 177 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N LEU B 182 " --> pdb=" O GLU B 178 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ASN B 183 " --> pdb=" O LEU B 179 " (cutoff:3.500A) Processing helix chain 'B' and resid 206 through 212 removed outlier: 3.968A pdb=" N GLN B 210 " --> pdb=" O ALA B 206 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ASP B 211 " --> pdb=" O SER B 207 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N SER B 212 " --> pdb=" O PHE B 208 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 206 through 212' Processing helix chain 'B' and resid 215 through 233 removed outlier: 3.883A pdb=" N THR B 220 " --> pdb=" O ARG B 216 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALA B 221 " --> pdb=" O SER B 217 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N SER B 222 " --> pdb=" O ALA B 218 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LEU B 225 " --> pdb=" O ALA B 221 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N GLN B 228 " --> pdb=" O GLY B 224 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ASN B 229 " --> pdb=" O LEU B 225 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N PHE B 233 " --> pdb=" O ASN B 229 " (cutoff:3.500A) Processing helix chain 'B' and resid 271 through 278 removed outlier: 3.669A pdb=" N GLN B 276 " --> pdb=" O LEU B 272 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N GLY B 278 " --> pdb=" O ALA B 274 " (cutoff:3.500A) Processing helix chain 'B' and resid 294 through 296 No H-bonds generated for 'chain 'B' and resid 294 through 296' Processing helix chain 'B' and resid 306 through 317 removed outlier: 3.658A pdb=" N VAL B 310 " --> pdb=" O PRO B 306 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N LYS B 311 " --> pdb=" O GLY B 307 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N LYS B 312 " --> pdb=" O PRO B 308 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LYS B 315 " --> pdb=" O LYS B 311 " (cutoff:3.500A) Processing helix chain 'B' and resid 317 through 328 removed outlier: 3.587A pdb=" N VAL B 321 " --> pdb=" O VAL B 317 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N TYR B 325 " --> pdb=" O VAL B 321 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N ASN B 328 " --> pdb=" O TYR B 324 " (cutoff:3.500A) Processing helix chain 'B' and resid 379 through 384 Processing helix chain 'B' and resid 503 through 507 removed outlier: 3.835A pdb=" N PHE B 507 " --> pdb=" O GLY B 504 " (cutoff:3.500A) Processing helix chain 'C' and resid 13 through 22 removed outlier: 3.875A pdb=" N CYS C 17 " --> pdb=" O GLY C 13 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N LYS C 18 " --> pdb=" O VAL C 14 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA C 20 " --> pdb=" O LYS C 16 " (cutoff:3.500A) Processing helix chain 'C' and resid 100 through 104 removed outlier: 4.406A pdb=" N SER C 103 " --> pdb=" O THR C 100 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N LEU C 104 " --> pdb=" O GLU C 101 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 100 through 104' Processing helix chain 'C' and resid 113 through 126 removed outlier: 3.569A pdb=" N GLN C 117 " --> pdb=" O SER C 113 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ARG C 118 " --> pdb=" O THR C 114 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N MET C 119 " --> pdb=" O GLU C 115 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N THR C 121 " --> pdb=" O GLN C 117 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N LEU C 122 " --> pdb=" O ARG C 118 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N LYS C 125 " --> pdb=" O THR C 121 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N ASP C 126 " --> pdb=" O LEU C 122 " (cutoff:3.500A) Processing helix chain 'C' and resid 151 through 164 removed outlier: 3.636A pdb=" N GLU C 157 " --> pdb=" O GLY C 153 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N ASP C 160 " --> pdb=" O LYS C 156 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N ILE C 161 " --> pdb=" O GLU C 157 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N SER C 162 " --> pdb=" O LEU C 158 " (cutoff:3.500A) Processing helix chain 'C' and resid 173 through 185 removed outlier: 3.546A pdb=" N VAL C 181 " --> pdb=" O ALA C 177 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N LEU C 182 " --> pdb=" O GLU C 178 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ASN C 183 " --> pdb=" O LEU C 179 " (cutoff:3.500A) Processing helix chain 'C' and resid 206 through 212 removed outlier: 3.967A pdb=" N GLN C 210 " --> pdb=" O ALA C 206 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ASP C 211 " --> pdb=" O SER C 207 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N SER C 212 " --> pdb=" O PHE C 208 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 206 through 212' Processing helix chain 'C' and resid 215 through 233 removed outlier: 3.883A pdb=" N THR C 220 " --> pdb=" O ARG C 216 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N ALA C 221 " --> pdb=" O SER C 217 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N SER C 222 " --> pdb=" O ALA C 218 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LEU C 225 " --> pdb=" O ALA C 221 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N GLN C 228 " --> pdb=" O GLY C 224 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ASN C 229 " --> pdb=" O LEU C 225 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N PHE C 233 " --> pdb=" O ASN C 229 " (cutoff:3.500A) Processing helix chain 'C' and resid 271 through 278 removed outlier: 3.670A pdb=" N GLN C 276 " --> pdb=" O LEU C 272 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N GLY C 278 " --> pdb=" O ALA C 274 " (cutoff:3.500A) Processing helix chain 'C' and resid 294 through 296 No H-bonds generated for 'chain 'C' and resid 294 through 296' Processing helix chain 'C' and resid 306 through 317 removed outlier: 3.658A pdb=" N VAL C 310 " --> pdb=" O PRO C 306 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N LYS C 311 " --> pdb=" O GLY C 307 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N LYS C 312 " --> pdb=" O PRO C 308 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LYS C 315 " --> pdb=" O LYS C 311 " (cutoff:3.500A) Processing helix chain 'C' and resid 317 through 328 removed outlier: 3.587A pdb=" N VAL C 321 " --> pdb=" O VAL C 317 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N TYR C 325 " --> pdb=" O VAL C 321 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N ASN C 328 " --> pdb=" O TYR C 324 " (cutoff:3.500A) Processing helix chain 'C' and resid 379 through 384 Processing helix chain 'C' and resid 503 through 507 removed outlier: 3.834A pdb=" N PHE C 507 " --> pdb=" O GLY C 504 " (cutoff:3.500A) Processing helix chain 'D' and resid 13 through 22 removed outlier: 3.876A pdb=" N CYS D 17 " --> pdb=" O GLY D 13 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N LYS D 18 " --> pdb=" O VAL D 14 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N ALA D 20 " --> pdb=" O LYS D 16 " (cutoff:3.500A) Processing helix chain 'D' and resid 100 through 104 removed outlier: 4.407A pdb=" N SER D 103 " --> pdb=" O THR D 100 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N LEU D 104 " --> pdb=" O GLU D 101 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 100 through 104' Processing helix chain 'D' and resid 113 through 126 removed outlier: 3.569A pdb=" N GLN D 117 " --> pdb=" O SER D 113 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N ARG D 118 " --> pdb=" O THR D 114 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N MET D 119 " --> pdb=" O GLU D 115 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N THR D 121 " --> pdb=" O GLN D 117 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N LEU D 122 " --> pdb=" O ARG D 118 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N LYS D 125 " --> pdb=" O THR D 121 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N ASP D 126 " --> pdb=" O LEU D 122 " (cutoff:3.500A) Processing helix chain 'D' and resid 151 through 164 removed outlier: 3.636A pdb=" N GLU D 157 " --> pdb=" O GLY D 153 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N ASP D 160 " --> pdb=" O LYS D 156 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N ILE D 161 " --> pdb=" O GLU D 157 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N SER D 162 " --> pdb=" O LEU D 158 " (cutoff:3.500A) Processing helix chain 'D' and resid 173 through 185 removed outlier: 3.547A pdb=" N VAL D 181 " --> pdb=" O ALA D 177 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N LEU D 182 " --> pdb=" O GLU D 178 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ASN D 183 " --> pdb=" O LEU D 179 " (cutoff:3.500A) Processing helix chain 'D' and resid 206 through 212 removed outlier: 3.968A pdb=" N GLN D 210 " --> pdb=" O ALA D 206 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ASP D 211 " --> pdb=" O SER D 207 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N SER D 212 " --> pdb=" O PHE D 208 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 206 through 212' Processing helix chain 'D' and resid 215 through 233 removed outlier: 3.882A pdb=" N THR D 220 " --> pdb=" O ARG D 216 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALA D 221 " --> pdb=" O SER D 217 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N SER D 222 " --> pdb=" O ALA D 218 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LEU D 225 " --> pdb=" O ALA D 221 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N GLN D 228 " --> pdb=" O GLY D 224 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ASN D 229 " --> pdb=" O LEU D 225 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N PHE D 233 " --> pdb=" O ASN D 229 " (cutoff:3.500A) Processing helix chain 'D' and resid 271 through 278 removed outlier: 3.670A pdb=" N GLN D 276 " --> pdb=" O LEU D 272 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N GLY D 278 " --> pdb=" O ALA D 274 " (cutoff:3.500A) Processing helix chain 'D' and resid 294 through 296 No H-bonds generated for 'chain 'D' and resid 294 through 296' Processing helix chain 'D' and resid 306 through 317 removed outlier: 3.658A pdb=" N VAL D 310 " --> pdb=" O PRO D 306 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N LYS D 311 " --> pdb=" O GLY D 307 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N LYS D 312 " --> pdb=" O PRO D 308 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LYS D 315 " --> pdb=" O LYS D 311 " (cutoff:3.500A) Processing helix chain 'D' and resid 317 through 328 removed outlier: 3.587A pdb=" N VAL D 321 " --> pdb=" O VAL D 317 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N TYR D 325 " --> pdb=" O VAL D 321 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N ASN D 328 " --> pdb=" O TYR D 324 " (cutoff:3.500A) Processing helix chain 'D' and resid 379 through 384 Processing helix chain 'D' and resid 503 through 507 removed outlier: 3.835A pdb=" N PHE D 507 " --> pdb=" O GLY D 504 " (cutoff:3.500A) Processing helix chain 'E' and resid 13 through 22 removed outlier: 3.875A pdb=" N CYS E 17 " --> pdb=" O GLY E 13 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N LYS E 18 " --> pdb=" O VAL E 14 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N ALA E 20 " --> pdb=" O LYS E 16 " (cutoff:3.500A) Processing helix chain 'E' and resid 100 through 104 removed outlier: 4.407A pdb=" N SER E 103 " --> pdb=" O THR E 100 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N LEU E 104 " --> pdb=" O GLU E 101 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 100 through 104' Processing helix chain 'E' and resid 113 through 126 removed outlier: 3.568A pdb=" N GLN E 117 " --> pdb=" O SER E 113 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ARG E 118 " --> pdb=" O THR E 114 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N MET E 119 " --> pdb=" O GLU E 115 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N THR E 121 " --> pdb=" O GLN E 117 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LEU E 122 " --> pdb=" O ARG E 118 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N LYS E 125 " --> pdb=" O THR E 121 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N ASP E 126 " --> pdb=" O LEU E 122 " (cutoff:3.500A) Processing helix chain 'E' and resid 151 through 164 removed outlier: 3.635A pdb=" N GLU E 157 " --> pdb=" O GLY E 153 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N ASP E 160 " --> pdb=" O LYS E 156 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N ILE E 161 " --> pdb=" O GLU E 157 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N SER E 162 " --> pdb=" O LEU E 158 " (cutoff:3.500A) Processing helix chain 'E' and resid 173 through 185 removed outlier: 3.546A pdb=" N VAL E 181 " --> pdb=" O ALA E 177 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N LEU E 182 " --> pdb=" O GLU E 178 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ASN E 183 " --> pdb=" O LEU E 179 " (cutoff:3.500A) Processing helix chain 'E' and resid 206 through 212 removed outlier: 3.968A pdb=" N GLN E 210 " --> pdb=" O ALA E 206 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ASP E 211 " --> pdb=" O SER E 207 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N SER E 212 " --> pdb=" O PHE E 208 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 206 through 212' Processing helix chain 'E' and resid 215 through 233 removed outlier: 3.882A pdb=" N THR E 220 " --> pdb=" O ARG E 216 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N ALA E 221 " --> pdb=" O SER E 217 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N SER E 222 " --> pdb=" O ALA E 218 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LEU E 225 " --> pdb=" O ALA E 221 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N GLN E 228 " --> pdb=" O GLY E 224 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ASN E 229 " --> pdb=" O LEU E 225 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N PHE E 233 " --> pdb=" O ASN E 229 " (cutoff:3.500A) Processing helix chain 'E' and resid 271 through 278 removed outlier: 3.669A pdb=" N GLN E 276 " --> pdb=" O LEU E 272 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N GLY E 278 " --> pdb=" O ALA E 274 " (cutoff:3.500A) Processing helix chain 'E' and resid 294 through 296 No H-bonds generated for 'chain 'E' and resid 294 through 296' Processing helix chain 'E' and resid 306 through 317 removed outlier: 3.658A pdb=" N VAL E 310 " --> pdb=" O PRO E 306 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N LYS E 311 " --> pdb=" O GLY E 307 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N LYS E 312 " --> pdb=" O PRO E 308 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS E 315 " --> pdb=" O LYS E 311 " (cutoff:3.500A) Processing helix chain 'E' and resid 317 through 328 removed outlier: 3.587A pdb=" N VAL E 321 " --> pdb=" O VAL E 317 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N TYR E 325 " --> pdb=" O VAL E 321 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N ASN E 328 " --> pdb=" O TYR E 324 " (cutoff:3.500A) Processing helix chain 'E' and resid 379 through 384 Processing helix chain 'E' and resid 503 through 507 removed outlier: 3.835A pdb=" N PHE E 507 " --> pdb=" O GLY E 504 " (cutoff:3.500A) Processing helix chain 'F' and resid 13 through 22 removed outlier: 3.876A pdb=" N CYS F 17 " --> pdb=" O GLY F 13 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N LYS F 18 " --> pdb=" O VAL F 14 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA F 20 " --> pdb=" O LYS F 16 " (cutoff:3.500A) Processing helix chain 'F' and resid 100 through 104 removed outlier: 4.406A pdb=" N SER F 103 " --> pdb=" O THR F 100 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N LEU F 104 " --> pdb=" O GLU F 101 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 100 through 104' Processing helix chain 'F' and resid 113 through 126 removed outlier: 3.569A pdb=" N GLN F 117 " --> pdb=" O SER F 113 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ARG F 118 " --> pdb=" O THR F 114 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N MET F 119 " --> pdb=" O GLU F 115 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N THR F 121 " --> pdb=" O GLN F 117 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N LEU F 122 " --> pdb=" O ARG F 118 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N LYS F 125 " --> pdb=" O THR F 121 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N ASP F 126 " --> pdb=" O LEU F 122 " (cutoff:3.500A) Processing helix chain 'F' and resid 151 through 164 removed outlier: 3.636A pdb=" N GLU F 157 " --> pdb=" O GLY F 153 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N ASP F 160 " --> pdb=" O LYS F 156 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N ILE F 161 " --> pdb=" O GLU F 157 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N SER F 162 " --> pdb=" O LEU F 158 " (cutoff:3.500A) Processing helix chain 'F' and resid 173 through 185 removed outlier: 3.546A pdb=" N VAL F 181 " --> pdb=" O ALA F 177 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N LEU F 182 " --> pdb=" O GLU F 178 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ASN F 183 " --> pdb=" O LEU F 179 " (cutoff:3.500A) Processing helix chain 'F' and resid 206 through 212 removed outlier: 3.968A pdb=" N GLN F 210 " --> pdb=" O ALA F 206 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ASP F 211 " --> pdb=" O SER F 207 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N SER F 212 " --> pdb=" O PHE F 208 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 206 through 212' Processing helix chain 'F' and resid 215 through 233 removed outlier: 3.882A pdb=" N THR F 220 " --> pdb=" O ARG F 216 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALA F 221 " --> pdb=" O SER F 217 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N SER F 222 " --> pdb=" O ALA F 218 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LEU F 225 " --> pdb=" O ALA F 221 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N GLN F 228 " --> pdb=" O GLY F 224 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ASN F 229 " --> pdb=" O LEU F 225 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N PHE F 233 " --> pdb=" O ASN F 229 " (cutoff:3.500A) Processing helix chain 'F' and resid 271 through 278 removed outlier: 3.670A pdb=" N GLN F 276 " --> pdb=" O LEU F 272 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N GLY F 278 " --> pdb=" O ALA F 274 " (cutoff:3.500A) Processing helix chain 'F' and resid 294 through 296 No H-bonds generated for 'chain 'F' and resid 294 through 296' Processing helix chain 'F' and resid 306 through 317 removed outlier: 3.658A pdb=" N VAL F 310 " --> pdb=" O PRO F 306 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N LYS F 311 " --> pdb=" O GLY F 307 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N LYS F 312 " --> pdb=" O PRO F 308 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LYS F 315 " --> pdb=" O LYS F 311 " (cutoff:3.500A) Processing helix chain 'F' and resid 317 through 328 removed outlier: 3.587A pdb=" N VAL F 321 " --> pdb=" O VAL F 317 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N TYR F 325 " --> pdb=" O VAL F 321 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N ASN F 328 " --> pdb=" O TYR F 324 " (cutoff:3.500A) Processing helix chain 'F' and resid 379 through 384 Processing helix chain 'F' and resid 503 through 507 removed outlier: 3.834A pdb=" N PHE F 507 " --> pdb=" O GLY F 504 " (cutoff:3.500A) Processing helix chain 'G' and resid 13 through 22 removed outlier: 3.876A pdb=" N CYS G 17 " --> pdb=" O GLY G 13 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N LYS G 18 " --> pdb=" O VAL G 14 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA G 20 " --> pdb=" O LYS G 16 " (cutoff:3.500A) Processing helix chain 'G' and resid 100 through 104 removed outlier: 4.407A pdb=" N SER G 103 " --> pdb=" O THR G 100 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N LEU G 104 " --> pdb=" O GLU G 101 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 100 through 104' Processing helix chain 'G' and resid 113 through 126 removed outlier: 3.569A pdb=" N GLN G 117 " --> pdb=" O SER G 113 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ARG G 118 " --> pdb=" O THR G 114 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N MET G 119 " --> pdb=" O GLU G 115 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N THR G 121 " --> pdb=" O GLN G 117 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LEU G 122 " --> pdb=" O ARG G 118 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N LYS G 125 " --> pdb=" O THR G 121 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N ASP G 126 " --> pdb=" O LEU G 122 " (cutoff:3.500A) Processing helix chain 'G' and resid 151 through 164 removed outlier: 3.636A pdb=" N GLU G 157 " --> pdb=" O GLY G 153 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N ASP G 160 " --> pdb=" O LYS G 156 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N ILE G 161 " --> pdb=" O GLU G 157 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N SER G 162 " --> pdb=" O LEU G 158 " (cutoff:3.500A) Processing helix chain 'G' and resid 173 through 185 removed outlier: 3.545A pdb=" N VAL G 181 " --> pdb=" O ALA G 177 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N LEU G 182 " --> pdb=" O GLU G 178 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ASN G 183 " --> pdb=" O LEU G 179 " (cutoff:3.500A) Processing helix chain 'G' and resid 206 through 212 removed outlier: 3.968A pdb=" N GLN G 210 " --> pdb=" O ALA G 206 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ASP G 211 " --> pdb=" O SER G 207 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N SER G 212 " --> pdb=" O PHE G 208 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 206 through 212' Processing helix chain 'G' and resid 215 through 233 removed outlier: 3.883A pdb=" N THR G 220 " --> pdb=" O ARG G 216 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALA G 221 " --> pdb=" O SER G 217 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N SER G 222 " --> pdb=" O ALA G 218 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LEU G 225 " --> pdb=" O ALA G 221 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N GLN G 228 " --> pdb=" O GLY G 224 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ASN G 229 " --> pdb=" O LEU G 225 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N PHE G 233 " --> pdb=" O ASN G 229 " (cutoff:3.500A) Processing helix chain 'G' and resid 271 through 278 removed outlier: 3.669A pdb=" N GLN G 276 " --> pdb=" O LEU G 272 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N GLY G 278 " --> pdb=" O ALA G 274 " (cutoff:3.500A) Processing helix chain 'G' and resid 294 through 296 No H-bonds generated for 'chain 'G' and resid 294 through 296' Processing helix chain 'G' and resid 306 through 317 removed outlier: 3.658A pdb=" N VAL G 310 " --> pdb=" O PRO G 306 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N LYS G 311 " --> pdb=" O GLY G 307 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N LYS G 312 " --> pdb=" O PRO G 308 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LYS G 315 " --> pdb=" O LYS G 311 " (cutoff:3.500A) Processing helix chain 'G' and resid 317 through 328 removed outlier: 3.588A pdb=" N VAL G 321 " --> pdb=" O VAL G 317 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N TYR G 325 " --> pdb=" O VAL G 321 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N ASN G 328 " --> pdb=" O TYR G 324 " (cutoff:3.500A) Processing helix chain 'G' and resid 379 through 384 Processing helix chain 'G' and resid 503 through 507 removed outlier: 3.834A pdb=" N PHE G 507 " --> pdb=" O GLY G 504 " (cutoff:3.500A) Processing helix chain 'H' and resid 13 through 22 removed outlier: 3.875A pdb=" N CYS H 17 " --> pdb=" O GLY H 13 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N LYS H 18 " --> pdb=" O VAL H 14 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA H 20 " --> pdb=" O LYS H 16 " (cutoff:3.500A) Processing helix chain 'H' and resid 100 through 104 removed outlier: 4.407A pdb=" N SER H 103 " --> pdb=" O THR H 100 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N LEU H 104 " --> pdb=" O GLU H 101 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 100 through 104' Processing helix chain 'H' and resid 113 through 126 removed outlier: 3.569A pdb=" N GLN H 117 " --> pdb=" O SER H 113 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ARG H 118 " --> pdb=" O THR H 114 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N MET H 119 " --> pdb=" O GLU H 115 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N THR H 121 " --> pdb=" O GLN H 117 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N LEU H 122 " --> pdb=" O ARG H 118 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N LYS H 125 " --> pdb=" O THR H 121 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N ASP H 126 " --> pdb=" O LEU H 122 " (cutoff:3.500A) Processing helix chain 'H' and resid 151 through 164 removed outlier: 3.635A pdb=" N GLU H 157 " --> pdb=" O GLY H 153 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N ASP H 160 " --> pdb=" O LYS H 156 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N ILE H 161 " --> pdb=" O GLU H 157 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N SER H 162 " --> pdb=" O LEU H 158 " (cutoff:3.500A) Processing helix chain 'H' and resid 173 through 185 removed outlier: 3.546A pdb=" N VAL H 181 " --> pdb=" O ALA H 177 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N LEU H 182 " --> pdb=" O GLU H 178 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ASN H 183 " --> pdb=" O LEU H 179 " (cutoff:3.500A) Processing helix chain 'H' and resid 206 through 212 removed outlier: 3.968A pdb=" N GLN H 210 " --> pdb=" O ALA H 206 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ASP H 211 " --> pdb=" O SER H 207 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N SER H 212 " --> pdb=" O PHE H 208 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 206 through 212' Processing helix chain 'H' and resid 215 through 233 removed outlier: 3.883A pdb=" N THR H 220 " --> pdb=" O ARG H 216 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALA H 221 " --> pdb=" O SER H 217 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N SER H 222 " --> pdb=" O ALA H 218 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LEU H 225 " --> pdb=" O ALA H 221 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N GLN H 228 " --> pdb=" O GLY H 224 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ASN H 229 " --> pdb=" O LEU H 225 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N PHE H 233 " --> pdb=" O ASN H 229 " (cutoff:3.500A) Processing helix chain 'H' and resid 271 through 278 removed outlier: 3.670A pdb=" N GLN H 276 " --> pdb=" O LEU H 272 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N GLY H 278 " --> pdb=" O ALA H 274 " (cutoff:3.500A) Processing helix chain 'H' and resid 294 through 296 No H-bonds generated for 'chain 'H' and resid 294 through 296' Processing helix chain 'H' and resid 306 through 317 removed outlier: 3.657A pdb=" N VAL H 310 " --> pdb=" O PRO H 306 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N LYS H 311 " --> pdb=" O GLY H 307 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N LYS H 312 " --> pdb=" O PRO H 308 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N LYS H 315 " --> pdb=" O LYS H 311 " (cutoff:3.500A) Processing helix chain 'H' and resid 317 through 328 removed outlier: 3.588A pdb=" N VAL H 321 " --> pdb=" O VAL H 317 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N TYR H 325 " --> pdb=" O VAL H 321 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N ASN H 328 " --> pdb=" O TYR H 324 " (cutoff:3.500A) Processing helix chain 'H' and resid 379 through 384 Processing helix chain 'H' and resid 503 through 507 removed outlier: 3.834A pdb=" N PHE H 507 " --> pdb=" O GLY H 504 " (cutoff:3.500A) Processing helix chain 'I' and resid 13 through 22 removed outlier: 3.876A pdb=" N CYS I 17 " --> pdb=" O GLY I 13 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N LYS I 18 " --> pdb=" O VAL I 14 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA I 20 " --> pdb=" O LYS I 16 " (cutoff:3.500A) Processing helix chain 'I' and resid 100 through 104 removed outlier: 4.407A pdb=" N SER I 103 " --> pdb=" O THR I 100 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N LEU I 104 " --> pdb=" O GLU I 101 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 100 through 104' Processing helix chain 'I' and resid 113 through 126 removed outlier: 3.569A pdb=" N GLN I 117 " --> pdb=" O SER I 113 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ARG I 118 " --> pdb=" O THR I 114 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N MET I 119 " --> pdb=" O GLU I 115 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N THR I 121 " --> pdb=" O GLN I 117 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N LEU I 122 " --> pdb=" O ARG I 118 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N LYS I 125 " --> pdb=" O THR I 121 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N ASP I 126 " --> pdb=" O LEU I 122 " (cutoff:3.500A) Processing helix chain 'I' and resid 151 through 164 removed outlier: 3.635A pdb=" N GLU I 157 " --> pdb=" O GLY I 153 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N ASP I 160 " --> pdb=" O LYS I 156 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N ILE I 161 " --> pdb=" O GLU I 157 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N SER I 162 " --> pdb=" O LEU I 158 " (cutoff:3.500A) Processing helix chain 'I' and resid 173 through 185 removed outlier: 3.546A pdb=" N VAL I 181 " --> pdb=" O ALA I 177 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N LEU I 182 " --> pdb=" O GLU I 178 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ASN I 183 " --> pdb=" O LEU I 179 " (cutoff:3.500A) Processing helix chain 'I' and resid 206 through 212 removed outlier: 3.968A pdb=" N GLN I 210 " --> pdb=" O ALA I 206 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ASP I 211 " --> pdb=" O SER I 207 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N SER I 212 " --> pdb=" O PHE I 208 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 206 through 212' Processing helix chain 'I' and resid 215 through 233 removed outlier: 3.883A pdb=" N THR I 220 " --> pdb=" O ARG I 216 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALA I 221 " --> pdb=" O SER I 217 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N SER I 222 " --> pdb=" O ALA I 218 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LEU I 225 " --> pdb=" O ALA I 221 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N GLN I 228 " --> pdb=" O GLY I 224 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ASN I 229 " --> pdb=" O LEU I 225 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N PHE I 233 " --> pdb=" O ASN I 229 " (cutoff:3.500A) Processing helix chain 'I' and resid 271 through 278 removed outlier: 3.670A pdb=" N GLN I 276 " --> pdb=" O LEU I 272 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N GLY I 278 " --> pdb=" O ALA I 274 " (cutoff:3.500A) Processing helix chain 'I' and resid 294 through 296 No H-bonds generated for 'chain 'I' and resid 294 through 296' Processing helix chain 'I' and resid 306 through 317 removed outlier: 3.658A pdb=" N VAL I 310 " --> pdb=" O PRO I 306 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N LYS I 311 " --> pdb=" O GLY I 307 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N LYS I 312 " --> pdb=" O PRO I 308 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS I 315 " --> pdb=" O LYS I 311 " (cutoff:3.500A) Processing helix chain 'I' and resid 317 through 328 removed outlier: 3.587A pdb=" N VAL I 321 " --> pdb=" O VAL I 317 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N TYR I 325 " --> pdb=" O VAL I 321 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N ASN I 328 " --> pdb=" O TYR I 324 " (cutoff:3.500A) Processing helix chain 'I' and resid 379 through 384 Processing helix chain 'I' and resid 503 through 507 removed outlier: 3.834A pdb=" N PHE I 507 " --> pdb=" O GLY I 504 " (cutoff:3.500A) Processing helix chain 'J' and resid 13 through 22 removed outlier: 3.876A pdb=" N CYS J 17 " --> pdb=" O GLY J 13 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N LYS J 18 " --> pdb=" O VAL J 14 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N ALA J 20 " --> pdb=" O LYS J 16 " (cutoff:3.500A) Processing helix chain 'J' and resid 100 through 104 removed outlier: 4.406A pdb=" N SER J 103 " --> pdb=" O THR J 100 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N LEU J 104 " --> pdb=" O GLU J 101 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 100 through 104' Processing helix chain 'J' and resid 113 through 126 removed outlier: 3.569A pdb=" N GLN J 117 " --> pdb=" O SER J 113 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ARG J 118 " --> pdb=" O THR J 114 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N MET J 119 " --> pdb=" O GLU J 115 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N THR J 121 " --> pdb=" O GLN J 117 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LEU J 122 " --> pdb=" O ARG J 118 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N LYS J 125 " --> pdb=" O THR J 121 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N ASP J 126 " --> pdb=" O LEU J 122 " (cutoff:3.500A) Processing helix chain 'J' and resid 151 through 164 removed outlier: 3.635A pdb=" N GLU J 157 " --> pdb=" O GLY J 153 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N ASP J 160 " --> pdb=" O LYS J 156 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N ILE J 161 " --> pdb=" O GLU J 157 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N SER J 162 " --> pdb=" O LEU J 158 " (cutoff:3.500A) Processing helix chain 'J' and resid 173 through 185 removed outlier: 3.546A pdb=" N VAL J 181 " --> pdb=" O ALA J 177 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N LEU J 182 " --> pdb=" O GLU J 178 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ASN J 183 " --> pdb=" O LEU J 179 " (cutoff:3.500A) Processing helix chain 'J' and resid 206 through 212 removed outlier: 3.968A pdb=" N GLN J 210 " --> pdb=" O ALA J 206 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ASP J 211 " --> pdb=" O SER J 207 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N SER J 212 " --> pdb=" O PHE J 208 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 206 through 212' Processing helix chain 'J' and resid 215 through 233 removed outlier: 3.882A pdb=" N THR J 220 " --> pdb=" O ARG J 216 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALA J 221 " --> pdb=" O SER J 217 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N SER J 222 " --> pdb=" O ALA J 218 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LEU J 225 " --> pdb=" O ALA J 221 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N GLN J 228 " --> pdb=" O GLY J 224 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ASN J 229 " --> pdb=" O LEU J 225 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N PHE J 233 " --> pdb=" O ASN J 229 " (cutoff:3.500A) Processing helix chain 'J' and resid 271 through 278 removed outlier: 3.670A pdb=" N GLN J 276 " --> pdb=" O LEU J 272 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N GLY J 278 " --> pdb=" O ALA J 274 " (cutoff:3.500A) Processing helix chain 'J' and resid 294 through 296 No H-bonds generated for 'chain 'J' and resid 294 through 296' Processing helix chain 'J' and resid 306 through 317 removed outlier: 3.658A pdb=" N VAL J 310 " --> pdb=" O PRO J 306 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N LYS J 311 " --> pdb=" O GLY J 307 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N LYS J 312 " --> pdb=" O PRO J 308 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LYS J 315 " --> pdb=" O LYS J 311 " (cutoff:3.500A) Processing helix chain 'J' and resid 317 through 328 removed outlier: 3.588A pdb=" N VAL J 321 " --> pdb=" O VAL J 317 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N TYR J 325 " --> pdb=" O VAL J 321 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N ASN J 328 " --> pdb=" O TYR J 324 " (cutoff:3.500A) Processing helix chain 'J' and resid 379 through 384 Processing helix chain 'J' and resid 503 through 507 removed outlier: 3.835A pdb=" N PHE J 507 " --> pdb=" O GLY J 504 " (cutoff:3.500A) Processing helix chain 'K' and resid 13 through 22 removed outlier: 3.875A pdb=" N CYS K 17 " --> pdb=" O GLY K 13 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N LYS K 18 " --> pdb=" O VAL K 14 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N ALA K 20 " --> pdb=" O LYS K 16 " (cutoff:3.500A) Processing helix chain 'K' and resid 100 through 104 removed outlier: 4.406A pdb=" N SER K 103 " --> pdb=" O THR K 100 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N LEU K 104 " --> pdb=" O GLU K 101 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 100 through 104' Processing helix chain 'K' and resid 113 through 126 removed outlier: 3.568A pdb=" N GLN K 117 " --> pdb=" O SER K 113 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ARG K 118 " --> pdb=" O THR K 114 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N MET K 119 " --> pdb=" O GLU K 115 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N THR K 121 " --> pdb=" O GLN K 117 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N LEU K 122 " --> pdb=" O ARG K 118 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N LYS K 125 " --> pdb=" O THR K 121 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N ASP K 126 " --> pdb=" O LEU K 122 " (cutoff:3.500A) Processing helix chain 'K' and resid 151 through 164 removed outlier: 3.635A pdb=" N GLU K 157 " --> pdb=" O GLY K 153 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N ASP K 160 " --> pdb=" O LYS K 156 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N ILE K 161 " --> pdb=" O GLU K 157 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N SER K 162 " --> pdb=" O LEU K 158 " (cutoff:3.500A) Processing helix chain 'K' and resid 173 through 185 removed outlier: 3.546A pdb=" N VAL K 181 " --> pdb=" O ALA K 177 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N LEU K 182 " --> pdb=" O GLU K 178 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ASN K 183 " --> pdb=" O LEU K 179 " (cutoff:3.500A) Processing helix chain 'K' and resid 206 through 212 removed outlier: 3.968A pdb=" N GLN K 210 " --> pdb=" O ALA K 206 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ASP K 211 " --> pdb=" O SER K 207 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N SER K 212 " --> pdb=" O PHE K 208 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 206 through 212' Processing helix chain 'K' and resid 215 through 233 removed outlier: 3.883A pdb=" N THR K 220 " --> pdb=" O ARG K 216 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N ALA K 221 " --> pdb=" O SER K 217 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N SER K 222 " --> pdb=" O ALA K 218 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LEU K 225 " --> pdb=" O ALA K 221 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N GLN K 228 " --> pdb=" O GLY K 224 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ASN K 229 " --> pdb=" O LEU K 225 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N PHE K 233 " --> pdb=" O ASN K 229 " (cutoff:3.500A) Processing helix chain 'K' and resid 271 through 278 removed outlier: 3.670A pdb=" N GLN K 276 " --> pdb=" O LEU K 272 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N GLY K 278 " --> pdb=" O ALA K 274 " (cutoff:3.500A) Processing helix chain 'K' and resid 294 through 296 No H-bonds generated for 'chain 'K' and resid 294 through 296' Processing helix chain 'K' and resid 306 through 317 removed outlier: 3.658A pdb=" N VAL K 310 " --> pdb=" O PRO K 306 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N LYS K 311 " --> pdb=" O GLY K 307 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N LYS K 312 " --> pdb=" O PRO K 308 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS K 315 " --> pdb=" O LYS K 311 " (cutoff:3.500A) Processing helix chain 'K' and resid 317 through 328 removed outlier: 3.587A pdb=" N VAL K 321 " --> pdb=" O VAL K 317 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N TYR K 325 " --> pdb=" O VAL K 321 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N ASN K 328 " --> pdb=" O TYR K 324 " (cutoff:3.500A) Processing helix chain 'K' and resid 379 through 384 Processing helix chain 'K' and resid 503 through 507 removed outlier: 3.834A pdb=" N PHE K 507 " --> pdb=" O GLY K 504 " (cutoff:3.500A) Processing helix chain 'L' and resid 13 through 22 removed outlier: 3.876A pdb=" N CYS L 17 " --> pdb=" O GLY L 13 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N LYS L 18 " --> pdb=" O VAL L 14 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA L 20 " --> pdb=" O LYS L 16 " (cutoff:3.500A) Processing helix chain 'L' and resid 100 through 104 removed outlier: 4.407A pdb=" N SER L 103 " --> pdb=" O THR L 100 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N LEU L 104 " --> pdb=" O GLU L 101 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 100 through 104' Processing helix chain 'L' and resid 113 through 126 removed outlier: 3.569A pdb=" N GLN L 117 " --> pdb=" O SER L 113 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N ARG L 118 " --> pdb=" O THR L 114 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N MET L 119 " --> pdb=" O GLU L 115 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N THR L 121 " --> pdb=" O GLN L 117 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N LEU L 122 " --> pdb=" O ARG L 118 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N LYS L 125 " --> pdb=" O THR L 121 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N ASP L 126 " --> pdb=" O LEU L 122 " (cutoff:3.500A) Processing helix chain 'L' and resid 151 through 164 removed outlier: 3.635A pdb=" N GLU L 157 " --> pdb=" O GLY L 153 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N ASP L 160 " --> pdb=" O LYS L 156 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N ILE L 161 " --> pdb=" O GLU L 157 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N SER L 162 " --> pdb=" O LEU L 158 " (cutoff:3.500A) Processing helix chain 'L' and resid 173 through 185 removed outlier: 3.546A pdb=" N VAL L 181 " --> pdb=" O ALA L 177 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N LEU L 182 " --> pdb=" O GLU L 178 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ASN L 183 " --> pdb=" O LEU L 179 " (cutoff:3.500A) Processing helix chain 'L' and resid 206 through 212 removed outlier: 3.968A pdb=" N GLN L 210 " --> pdb=" O ALA L 206 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ASP L 211 " --> pdb=" O SER L 207 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N SER L 212 " --> pdb=" O PHE L 208 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 206 through 212' Processing helix chain 'L' and resid 215 through 233 removed outlier: 3.883A pdb=" N THR L 220 " --> pdb=" O ARG L 216 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALA L 221 " --> pdb=" O SER L 217 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N SER L 222 " --> pdb=" O ALA L 218 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LEU L 225 " --> pdb=" O ALA L 221 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N GLN L 228 " --> pdb=" O GLY L 224 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ASN L 229 " --> pdb=" O LEU L 225 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N PHE L 233 " --> pdb=" O ASN L 229 " (cutoff:3.500A) Processing helix chain 'L' and resid 271 through 278 removed outlier: 3.670A pdb=" N GLN L 276 " --> pdb=" O LEU L 272 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N GLY L 278 " --> pdb=" O ALA L 274 " (cutoff:3.500A) Processing helix chain 'L' and resid 294 through 296 No H-bonds generated for 'chain 'L' and resid 294 through 296' Processing helix chain 'L' and resid 306 through 317 removed outlier: 3.658A pdb=" N VAL L 310 " --> pdb=" O PRO L 306 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N LYS L 311 " --> pdb=" O GLY L 307 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N LYS L 312 " --> pdb=" O PRO L 308 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LYS L 315 " --> pdb=" O LYS L 311 " (cutoff:3.500A) Processing helix chain 'L' and resid 317 through 328 removed outlier: 3.587A pdb=" N VAL L 321 " --> pdb=" O VAL L 317 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N TYR L 325 " --> pdb=" O VAL L 321 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N ASN L 328 " --> pdb=" O TYR L 324 " (cutoff:3.500A) Processing helix chain 'L' and resid 379 through 384 Processing helix chain 'L' and resid 503 through 507 removed outlier: 3.835A pdb=" N PHE L 507 " --> pdb=" O GLY L 504 " (cutoff:3.500A) Processing helix chain 'M' and resid 13 through 22 removed outlier: 3.875A pdb=" N CYS M 17 " --> pdb=" O GLY M 13 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N LYS M 18 " --> pdb=" O VAL M 14 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N ALA M 20 " --> pdb=" O LYS M 16 " (cutoff:3.500A) Processing helix chain 'M' and resid 100 through 104 removed outlier: 4.406A pdb=" N SER M 103 " --> pdb=" O THR M 100 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N LEU M 104 " --> pdb=" O GLU M 101 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 100 through 104' Processing helix chain 'M' and resid 113 through 126 removed outlier: 3.568A pdb=" N GLN M 117 " --> pdb=" O SER M 113 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ARG M 118 " --> pdb=" O THR M 114 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N MET M 119 " --> pdb=" O GLU M 115 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N THR M 121 " --> pdb=" O GLN M 117 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N LEU M 122 " --> pdb=" O ARG M 118 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N LYS M 125 " --> pdb=" O THR M 121 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N ASP M 126 " --> pdb=" O LEU M 122 " (cutoff:3.500A) Processing helix chain 'M' and resid 151 through 164 removed outlier: 3.636A pdb=" N GLU M 157 " --> pdb=" O GLY M 153 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N ASP M 160 " --> pdb=" O LYS M 156 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N ILE M 161 " --> pdb=" O GLU M 157 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N SER M 162 " --> pdb=" O LEU M 158 " (cutoff:3.500A) Processing helix chain 'M' and resid 173 through 185 removed outlier: 3.545A pdb=" N VAL M 181 " --> pdb=" O ALA M 177 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N LEU M 182 " --> pdb=" O GLU M 178 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ASN M 183 " --> pdb=" O LEU M 179 " (cutoff:3.500A) Processing helix chain 'M' and resid 206 through 212 removed outlier: 3.968A pdb=" N GLN M 210 " --> pdb=" O ALA M 206 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ASP M 211 " --> pdb=" O SER M 207 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N SER M 212 " --> pdb=" O PHE M 208 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 206 through 212' Processing helix chain 'M' and resid 215 through 233 removed outlier: 3.883A pdb=" N THR M 220 " --> pdb=" O ARG M 216 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALA M 221 " --> pdb=" O SER M 217 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N SER M 222 " --> pdb=" O ALA M 218 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LEU M 225 " --> pdb=" O ALA M 221 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N GLN M 228 " --> pdb=" O GLY M 224 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ASN M 229 " --> pdb=" O LEU M 225 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N PHE M 233 " --> pdb=" O ASN M 229 " (cutoff:3.500A) Processing helix chain 'M' and resid 271 through 278 removed outlier: 3.670A pdb=" N GLN M 276 " --> pdb=" O LEU M 272 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N GLY M 278 " --> pdb=" O ALA M 274 " (cutoff:3.500A) Processing helix chain 'M' and resid 294 through 296 No H-bonds generated for 'chain 'M' and resid 294 through 296' Processing helix chain 'M' and resid 306 through 317 removed outlier: 3.658A pdb=" N VAL M 310 " --> pdb=" O PRO M 306 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N LYS M 311 " --> pdb=" O GLY M 307 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N LYS M 312 " --> pdb=" O PRO M 308 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LYS M 315 " --> pdb=" O LYS M 311 " (cutoff:3.500A) Processing helix chain 'M' and resid 317 through 328 removed outlier: 3.588A pdb=" N VAL M 321 " --> pdb=" O VAL M 317 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N TYR M 325 " --> pdb=" O VAL M 321 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N ASN M 328 " --> pdb=" O TYR M 324 " (cutoff:3.500A) Processing helix chain 'M' and resid 379 through 384 Processing helix chain 'M' and resid 503 through 507 removed outlier: 3.835A pdb=" N PHE M 507 " --> pdb=" O GLY M 504 " (cutoff:3.500A) Processing helix chain 'N' and resid 13 through 22 removed outlier: 3.876A pdb=" N CYS N 17 " --> pdb=" O GLY N 13 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N LYS N 18 " --> pdb=" O VAL N 14 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA N 20 " --> pdb=" O LYS N 16 " (cutoff:3.500A) Processing helix chain 'N' and resid 100 through 104 removed outlier: 4.406A pdb=" N SER N 103 " --> pdb=" O THR N 100 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N LEU N 104 " --> pdb=" O GLU N 101 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 100 through 104' Processing helix chain 'N' and resid 113 through 126 removed outlier: 3.569A pdb=" N GLN N 117 " --> pdb=" O SER N 113 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ARG N 118 " --> pdb=" O THR N 114 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N MET N 119 " --> pdb=" O GLU N 115 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N THR N 121 " --> pdb=" O GLN N 117 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N LEU N 122 " --> pdb=" O ARG N 118 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N LYS N 125 " --> pdb=" O THR N 121 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N ASP N 126 " --> pdb=" O LEU N 122 " (cutoff:3.500A) Processing helix chain 'N' and resid 151 through 164 removed outlier: 3.635A pdb=" N GLU N 157 " --> pdb=" O GLY N 153 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N ASP N 160 " --> pdb=" O LYS N 156 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N ILE N 161 " --> pdb=" O GLU N 157 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N SER N 162 " --> pdb=" O LEU N 158 " (cutoff:3.500A) Processing helix chain 'N' and resid 173 through 185 removed outlier: 3.545A pdb=" N VAL N 181 " --> pdb=" O ALA N 177 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N LEU N 182 " --> pdb=" O GLU N 178 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ASN N 183 " --> pdb=" O LEU N 179 " (cutoff:3.500A) Processing helix chain 'N' and resid 206 through 212 removed outlier: 3.968A pdb=" N GLN N 210 " --> pdb=" O ALA N 206 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ASP N 211 " --> pdb=" O SER N 207 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N SER N 212 " --> pdb=" O PHE N 208 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 206 through 212' Processing helix chain 'N' and resid 215 through 233 removed outlier: 3.882A pdb=" N THR N 220 " --> pdb=" O ARG N 216 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALA N 221 " --> pdb=" O SER N 217 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N SER N 222 " --> pdb=" O ALA N 218 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LEU N 225 " --> pdb=" O ALA N 221 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N GLN N 228 " --> pdb=" O GLY N 224 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ASN N 229 " --> pdb=" O LEU N 225 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N PHE N 233 " --> pdb=" O ASN N 229 " (cutoff:3.500A) Processing helix chain 'N' and resid 271 through 278 removed outlier: 3.670A pdb=" N GLN N 276 " --> pdb=" O LEU N 272 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N GLY N 278 " --> pdb=" O ALA N 274 " (cutoff:3.500A) Processing helix chain 'N' and resid 294 through 296 No H-bonds generated for 'chain 'N' and resid 294 through 296' Processing helix chain 'N' and resid 306 through 317 removed outlier: 3.658A pdb=" N VAL N 310 " --> pdb=" O PRO N 306 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N LYS N 311 " --> pdb=" O GLY N 307 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N LYS N 312 " --> pdb=" O PRO N 308 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N LYS N 315 " --> pdb=" O LYS N 311 " (cutoff:3.500A) Processing helix chain 'N' and resid 317 through 328 removed outlier: 3.588A pdb=" N VAL N 321 " --> pdb=" O VAL N 317 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N TYR N 325 " --> pdb=" O VAL N 321 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N ASN N 328 " --> pdb=" O TYR N 324 " (cutoff:3.500A) Processing helix chain 'N' and resid 379 through 384 Processing helix chain 'N' and resid 503 through 507 removed outlier: 3.833A pdb=" N PHE N 507 " --> pdb=" O GLY N 504 " (cutoff:3.500A) Processing helix chain 'O' and resid 13 through 22 removed outlier: 3.876A pdb=" N CYS O 17 " --> pdb=" O GLY O 13 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N LYS O 18 " --> pdb=" O VAL O 14 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA O 20 " --> pdb=" O LYS O 16 " (cutoff:3.500A) Processing helix chain 'O' and resid 100 through 104 removed outlier: 4.406A pdb=" N SER O 103 " --> pdb=" O THR O 100 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N LEU O 104 " --> pdb=" O GLU O 101 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 100 through 104' Processing helix chain 'O' and resid 113 through 126 removed outlier: 3.569A pdb=" N GLN O 117 " --> pdb=" O SER O 113 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ARG O 118 " --> pdb=" O THR O 114 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N MET O 119 " --> pdb=" O GLU O 115 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N THR O 121 " --> pdb=" O GLN O 117 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N LEU O 122 " --> pdb=" O ARG O 118 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N LYS O 125 " --> pdb=" O THR O 121 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N ASP O 126 " --> pdb=" O LEU O 122 " (cutoff:3.500A) Processing helix chain 'O' and resid 151 through 164 removed outlier: 3.636A pdb=" N GLU O 157 " --> pdb=" O GLY O 153 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N ASP O 160 " --> pdb=" O LYS O 156 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N ILE O 161 " --> pdb=" O GLU O 157 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N SER O 162 " --> pdb=" O LEU O 158 " (cutoff:3.500A) Processing helix chain 'O' and resid 173 through 185 removed outlier: 3.545A pdb=" N VAL O 181 " --> pdb=" O ALA O 177 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N LEU O 182 " --> pdb=" O GLU O 178 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ASN O 183 " --> pdb=" O LEU O 179 " (cutoff:3.500A) Processing helix chain 'O' and resid 206 through 212 removed outlier: 3.968A pdb=" N GLN O 210 " --> pdb=" O ALA O 206 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ASP O 211 " --> pdb=" O SER O 207 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N SER O 212 " --> pdb=" O PHE O 208 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 206 through 212' Processing helix chain 'O' and resid 215 through 233 removed outlier: 3.883A pdb=" N THR O 220 " --> pdb=" O ARG O 216 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N ALA O 221 " --> pdb=" O SER O 217 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N SER O 222 " --> pdb=" O ALA O 218 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LEU O 225 " --> pdb=" O ALA O 221 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N GLN O 228 " --> pdb=" O GLY O 224 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ASN O 229 " --> pdb=" O LEU O 225 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N PHE O 233 " --> pdb=" O ASN O 229 " (cutoff:3.500A) Processing helix chain 'O' and resid 271 through 278 removed outlier: 3.670A pdb=" N GLN O 276 " --> pdb=" O LEU O 272 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N GLY O 278 " --> pdb=" O ALA O 274 " (cutoff:3.500A) Processing helix chain 'O' and resid 294 through 296 No H-bonds generated for 'chain 'O' and resid 294 through 296' Processing helix chain 'O' and resid 306 through 317 removed outlier: 3.659A pdb=" N VAL O 310 " --> pdb=" O PRO O 306 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N LYS O 311 " --> pdb=" O GLY O 307 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N LYS O 312 " --> pdb=" O PRO O 308 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS O 315 " --> pdb=" O LYS O 311 " (cutoff:3.500A) Processing helix chain 'O' and resid 317 through 328 removed outlier: 3.588A pdb=" N VAL O 321 " --> pdb=" O VAL O 317 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N TYR O 325 " --> pdb=" O VAL O 321 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N ASN O 328 " --> pdb=" O TYR O 324 " (cutoff:3.500A) Processing helix chain 'O' and resid 379 through 384 Processing helix chain 'O' and resid 503 through 507 removed outlier: 3.835A pdb=" N PHE O 507 " --> pdb=" O GLY O 504 " (cutoff:3.500A) Processing helix chain 'P' and resid 13 through 22 removed outlier: 3.876A pdb=" N CYS P 17 " --> pdb=" O GLY P 13 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N LYS P 18 " --> pdb=" O VAL P 14 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N ALA P 20 " --> pdb=" O LYS P 16 " (cutoff:3.500A) Processing helix chain 'P' and resid 100 through 104 removed outlier: 4.406A pdb=" N SER P 103 " --> pdb=" O THR P 100 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N LEU P 104 " --> pdb=" O GLU P 101 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 100 through 104' Processing helix chain 'P' and resid 113 through 126 removed outlier: 3.569A pdb=" N GLN P 117 " --> pdb=" O SER P 113 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N ARG P 118 " --> pdb=" O THR P 114 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N MET P 119 " --> pdb=" O GLU P 115 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N THR P 121 " --> pdb=" O GLN P 117 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LEU P 122 " --> pdb=" O ARG P 118 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N LYS P 125 " --> pdb=" O THR P 121 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N ASP P 126 " --> pdb=" O LEU P 122 " (cutoff:3.500A) Processing helix chain 'P' and resid 151 through 164 removed outlier: 3.635A pdb=" N GLU P 157 " --> pdb=" O GLY P 153 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N ASP P 160 " --> pdb=" O LYS P 156 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N ILE P 161 " --> pdb=" O GLU P 157 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N SER P 162 " --> pdb=" O LEU P 158 " (cutoff:3.500A) Processing helix chain 'P' and resid 173 through 185 removed outlier: 3.546A pdb=" N VAL P 181 " --> pdb=" O ALA P 177 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N LEU P 182 " --> pdb=" O GLU P 178 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ASN P 183 " --> pdb=" O LEU P 179 " (cutoff:3.500A) Processing helix chain 'P' and resid 206 through 212 removed outlier: 3.968A pdb=" N GLN P 210 " --> pdb=" O ALA P 206 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ASP P 211 " --> pdb=" O SER P 207 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N SER P 212 " --> pdb=" O PHE P 208 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 206 through 212' Processing helix chain 'P' and resid 215 through 233 removed outlier: 3.883A pdb=" N THR P 220 " --> pdb=" O ARG P 216 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALA P 221 " --> pdb=" O SER P 217 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N SER P 222 " --> pdb=" O ALA P 218 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LEU P 225 " --> pdb=" O ALA P 221 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N GLN P 228 " --> pdb=" O GLY P 224 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ASN P 229 " --> pdb=" O LEU P 225 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N PHE P 233 " --> pdb=" O ASN P 229 " (cutoff:3.500A) Processing helix chain 'P' and resid 271 through 278 removed outlier: 3.670A pdb=" N GLN P 276 " --> pdb=" O LEU P 272 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N GLY P 278 " --> pdb=" O ALA P 274 " (cutoff:3.500A) Processing helix chain 'P' and resid 294 through 296 No H-bonds generated for 'chain 'P' and resid 294 through 296' Processing helix chain 'P' and resid 306 through 317 removed outlier: 3.658A pdb=" N VAL P 310 " --> pdb=" O PRO P 306 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N LYS P 311 " --> pdb=" O GLY P 307 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N LYS P 312 " --> pdb=" O PRO P 308 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LYS P 315 " --> pdb=" O LYS P 311 " (cutoff:3.500A) Processing helix chain 'P' and resid 317 through 328 removed outlier: 3.588A pdb=" N VAL P 321 " --> pdb=" O VAL P 317 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N TYR P 325 " --> pdb=" O VAL P 321 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N ASN P 328 " --> pdb=" O TYR P 324 " (cutoff:3.500A) Processing helix chain 'P' and resid 379 through 384 Processing helix chain 'P' and resid 503 through 507 removed outlier: 3.834A pdb=" N PHE P 507 " --> pdb=" O GLY P 504 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 33 through 34 removed outlier: 5.639A pdb=" N SER A 289 " --> pdb=" O THR A 190 " (cutoff:3.500A) removed outlier: 4.768A pdb=" N VAL A 192 " --> pdb=" O ASP A 287 " (cutoff:3.500A) removed outlier: 7.024A pdb=" N ASP A 287 " --> pdb=" O VAL A 192 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N ALA A 194 " --> pdb=" O ALA A 285 " (cutoff:3.500A) removed outlier: 6.488A pdb=" N ALA A 285 " --> pdb=" O ALA A 194 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 68 through 69 removed outlier: 3.698A pdb=" N PHE A 68 " --> pdb=" O LYS A 143 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 128 through 131 Processing sheet with id=AA4, first strand: chain 'A' and resid 128 through 131 removed outlier: 3.650A pdb=" N ARG A 257 " --> pdb=" O GLU A 201 " (cutoff:3.500A) removed outlier: 4.926A pdb=" N ASN A 255 " --> pdb=" O HIS A 203 " (cutoff:3.500A) removed outlier: 6.892A pdb=" N ARG A 205 " --> pdb=" O ARG A 253 " (cutoff:3.500A) removed outlier: 7.623A pdb=" N ARG A 253 " --> pdb=" O ARG A 205 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 361 through 363 removed outlier: 6.030A pdb=" N CYS A 448 " --> pdb=" O GLY A 362 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 367 through 368 removed outlier: 4.549A pdb=" N GLU A 367 " --> pdb=" O ARG A 444 " (cutoff:3.500A) removed outlier: 4.811A pdb=" N ARG A 444 " --> pdb=" O GLU A 367 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA6 Processing sheet with id=AA7, first strand: chain 'A' and resid 411 through 414 removed outlier: 3.573A pdb=" N GLU A 411 " --> pdb=" O ALA A 439 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N TYR A 413 " --> pdb=" O GLN A 437 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLN A 437 " --> pdb=" O TYR A 413 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 461 through 462 removed outlier: 3.622A pdb=" N LEU A 461 " --> pdb=" O SER A 498 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N SER A 498 " --> pdb=" O LEU A 461 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA8 Processing sheet with id=AA9, first strand: chain 'A' and resid 546 through 552 removed outlier: 3.595A pdb=" N TYR A 559 " --> pdb=" O HIS A 547 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ALA A 549 " --> pdb=" O VAL A 557 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL A 557 " --> pdb=" O ALA A 549 " (cutoff:3.500A) removed outlier: 5.856A pdb=" N ILE A 551 " --> pdb=" O CYS A 555 " (cutoff:3.500A) removed outlier: 7.326A pdb=" N CYS A 555 " --> pdb=" O ILE A 551 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'B' and resid 33 through 34 removed outlier: 5.639A pdb=" N SER B 289 " --> pdb=" O THR B 190 " (cutoff:3.500A) removed outlier: 4.767A pdb=" N VAL B 192 " --> pdb=" O ASP B 287 " (cutoff:3.500A) removed outlier: 7.025A pdb=" N ASP B 287 " --> pdb=" O VAL B 192 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N ALA B 194 " --> pdb=" O ALA B 285 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N ALA B 285 " --> pdb=" O ALA B 194 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'B' and resid 68 through 69 removed outlier: 3.698A pdb=" N PHE B 68 " --> pdb=" O LYS B 143 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'B' and resid 128 through 131 Processing sheet with id=AB4, first strand: chain 'B' and resid 128 through 131 removed outlier: 3.651A pdb=" N ARG B 257 " --> pdb=" O GLU B 201 " (cutoff:3.500A) removed outlier: 4.928A pdb=" N ASN B 255 " --> pdb=" O HIS B 203 " (cutoff:3.500A) removed outlier: 6.891A pdb=" N ARG B 205 " --> pdb=" O ARG B 253 " (cutoff:3.500A) removed outlier: 7.622A pdb=" N ARG B 253 " --> pdb=" O ARG B 205 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'B' and resid 361 through 363 removed outlier: 6.029A pdb=" N CYS B 448 " --> pdb=" O GLY B 362 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'B' and resid 367 through 368 removed outlier: 4.549A pdb=" N GLU B 367 " --> pdb=" O ARG B 444 " (cutoff:3.500A) removed outlier: 4.811A pdb=" N ARG B 444 " --> pdb=" O GLU B 367 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB6 Processing sheet with id=AB7, first strand: chain 'B' and resid 411 through 414 removed outlier: 3.573A pdb=" N GLU B 411 " --> pdb=" O ALA B 439 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N TYR B 413 " --> pdb=" O GLN B 437 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N GLN B 437 " --> pdb=" O TYR B 413 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'B' and resid 461 through 462 removed outlier: 3.622A pdb=" N LEU B 461 " --> pdb=" O SER B 498 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N SER B 498 " --> pdb=" O LEU B 461 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB8 Processing sheet with id=AB9, first strand: chain 'B' and resid 546 through 552 removed outlier: 3.595A pdb=" N TYR B 559 " --> pdb=" O HIS B 547 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ALA B 549 " --> pdb=" O VAL B 557 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N VAL B 557 " --> pdb=" O ALA B 549 " (cutoff:3.500A) removed outlier: 5.856A pdb=" N ILE B 551 " --> pdb=" O CYS B 555 " (cutoff:3.500A) removed outlier: 7.326A pdb=" N CYS B 555 " --> pdb=" O ILE B 551 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'C' and resid 33 through 34 removed outlier: 5.640A pdb=" N SER C 289 " --> pdb=" O THR C 190 " (cutoff:3.500A) removed outlier: 4.767A pdb=" N VAL C 192 " --> pdb=" O ASP C 287 " (cutoff:3.500A) removed outlier: 7.024A pdb=" N ASP C 287 " --> pdb=" O VAL C 192 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N ALA C 194 " --> pdb=" O ALA C 285 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N ALA C 285 " --> pdb=" O ALA C 194 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'C' and resid 68 through 69 removed outlier: 3.697A pdb=" N PHE C 68 " --> pdb=" O LYS C 143 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'C' and resid 128 through 131 Processing sheet with id=AC4, first strand: chain 'C' and resid 128 through 131 removed outlier: 3.651A pdb=" N ARG C 257 " --> pdb=" O GLU C 201 " (cutoff:3.500A) removed outlier: 4.926A pdb=" N ASN C 255 " --> pdb=" O HIS C 203 " (cutoff:3.500A) removed outlier: 6.891A pdb=" N ARG C 205 " --> pdb=" O ARG C 253 " (cutoff:3.500A) removed outlier: 7.622A pdb=" N ARG C 253 " --> pdb=" O ARG C 205 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'C' and resid 361 through 363 removed outlier: 6.030A pdb=" N CYS C 448 " --> pdb=" O GLY C 362 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'C' and resid 367 through 368 removed outlier: 4.549A pdb=" N GLU C 367 " --> pdb=" O ARG C 444 " (cutoff:3.500A) removed outlier: 4.811A pdb=" N ARG C 444 " --> pdb=" O GLU C 367 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC6 Processing sheet with id=AC7, first strand: chain 'C' and resid 411 through 414 removed outlier: 3.573A pdb=" N GLU C 411 " --> pdb=" O ALA C 439 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N TYR C 413 " --> pdb=" O GLN C 437 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N GLN C 437 " --> pdb=" O TYR C 413 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'C' and resid 461 through 462 removed outlier: 3.623A pdb=" N LEU C 461 " --> pdb=" O SER C 498 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N SER C 498 " --> pdb=" O LEU C 461 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC8 Processing sheet with id=AC9, first strand: chain 'C' and resid 546 through 552 removed outlier: 3.595A pdb=" N TYR C 559 " --> pdb=" O HIS C 547 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ALA C 549 " --> pdb=" O VAL C 557 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL C 557 " --> pdb=" O ALA C 549 " (cutoff:3.500A) removed outlier: 5.856A pdb=" N ILE C 551 " --> pdb=" O CYS C 555 " (cutoff:3.500A) removed outlier: 7.327A pdb=" N CYS C 555 " --> pdb=" O ILE C 551 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'D' and resid 33 through 34 removed outlier: 5.639A pdb=" N SER D 289 " --> pdb=" O THR D 190 " (cutoff:3.500A) removed outlier: 4.768A pdb=" N VAL D 192 " --> pdb=" O ASP D 287 " (cutoff:3.500A) removed outlier: 7.025A pdb=" N ASP D 287 " --> pdb=" O VAL D 192 " (cutoff:3.500A) removed outlier: 6.940A pdb=" N ALA D 194 " --> pdb=" O ALA D 285 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N ALA D 285 " --> pdb=" O ALA D 194 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'D' and resid 68 through 69 removed outlier: 3.697A pdb=" N PHE D 68 " --> pdb=" O LYS D 143 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'D' and resid 128 through 131 Processing sheet with id=AD4, first strand: chain 'D' and resid 128 through 131 removed outlier: 3.651A pdb=" N ARG D 257 " --> pdb=" O GLU D 201 " (cutoff:3.500A) removed outlier: 4.927A pdb=" N ASN D 255 " --> pdb=" O HIS D 203 " (cutoff:3.500A) removed outlier: 6.892A pdb=" N ARG D 205 " --> pdb=" O ARG D 253 " (cutoff:3.500A) removed outlier: 7.622A pdb=" N ARG D 253 " --> pdb=" O ARG D 205 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'D' and resid 361 through 363 removed outlier: 6.029A pdb=" N CYS D 448 " --> pdb=" O GLY D 362 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'D' and resid 367 through 368 removed outlier: 4.550A pdb=" N GLU D 367 " --> pdb=" O ARG D 444 " (cutoff:3.500A) removed outlier: 4.811A pdb=" N ARG D 444 " --> pdb=" O GLU D 367 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD6 Processing sheet with id=AD7, first strand: chain 'D' and resid 411 through 414 removed outlier: 3.573A pdb=" N GLU D 411 " --> pdb=" O ALA D 439 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N TYR D 413 " --> pdb=" O GLN D 437 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLN D 437 " --> pdb=" O TYR D 413 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'D' and resid 461 through 462 removed outlier: 3.622A pdb=" N LEU D 461 " --> pdb=" O SER D 498 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N SER D 498 " --> pdb=" O LEU D 461 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD8 Processing sheet with id=AD9, first strand: chain 'D' and resid 546 through 552 removed outlier: 3.595A pdb=" N TYR D 559 " --> pdb=" O HIS D 547 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ALA D 549 " --> pdb=" O VAL D 557 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N VAL D 557 " --> pdb=" O ALA D 549 " (cutoff:3.500A) removed outlier: 5.856A pdb=" N ILE D 551 " --> pdb=" O CYS D 555 " (cutoff:3.500A) removed outlier: 7.326A pdb=" N CYS D 555 " --> pdb=" O ILE D 551 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'E' and resid 33 through 34 removed outlier: 5.639A pdb=" N SER E 289 " --> pdb=" O THR E 190 " (cutoff:3.500A) removed outlier: 4.767A pdb=" N VAL E 192 " --> pdb=" O ASP E 287 " (cutoff:3.500A) removed outlier: 7.024A pdb=" N ASP E 287 " --> pdb=" O VAL E 192 " (cutoff:3.500A) removed outlier: 6.940A pdb=" N ALA E 194 " --> pdb=" O ALA E 285 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N ALA E 285 " --> pdb=" O ALA E 194 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'E' and resid 68 through 69 removed outlier: 3.698A pdb=" N PHE E 68 " --> pdb=" O LYS E 143 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'E' and resid 128 through 131 Processing sheet with id=AE4, first strand: chain 'E' and resid 128 through 131 removed outlier: 3.650A pdb=" N ARG E 257 " --> pdb=" O GLU E 201 " (cutoff:3.500A) removed outlier: 4.926A pdb=" N ASN E 255 " --> pdb=" O HIS E 203 " (cutoff:3.500A) removed outlier: 6.891A pdb=" N ARG E 205 " --> pdb=" O ARG E 253 " (cutoff:3.500A) removed outlier: 7.622A pdb=" N ARG E 253 " --> pdb=" O ARG E 205 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'E' and resid 361 through 363 removed outlier: 6.029A pdb=" N CYS E 448 " --> pdb=" O GLY E 362 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'E' and resid 367 through 368 removed outlier: 4.550A pdb=" N GLU E 367 " --> pdb=" O ARG E 444 " (cutoff:3.500A) removed outlier: 4.811A pdb=" N ARG E 444 " --> pdb=" O GLU E 367 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE6 Processing sheet with id=AE7, first strand: chain 'E' and resid 411 through 414 removed outlier: 3.573A pdb=" N GLU E 411 " --> pdb=" O ALA E 439 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N TYR E 413 " --> pdb=" O GLN E 437 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N GLN E 437 " --> pdb=" O TYR E 413 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'E' and resid 461 through 462 removed outlier: 3.622A pdb=" N LEU E 461 " --> pdb=" O SER E 498 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N SER E 498 " --> pdb=" O LEU E 461 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE8 Processing sheet with id=AE9, first strand: chain 'E' and resid 546 through 552 removed outlier: 3.595A pdb=" N TYR E 559 " --> pdb=" O HIS E 547 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ALA E 549 " --> pdb=" O VAL E 557 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N VAL E 557 " --> pdb=" O ALA E 549 " (cutoff:3.500A) removed outlier: 5.856A pdb=" N ILE E 551 " --> pdb=" O CYS E 555 " (cutoff:3.500A) removed outlier: 7.327A pdb=" N CYS E 555 " --> pdb=" O ILE E 551 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'F' and resid 33 through 34 removed outlier: 5.639A pdb=" N SER F 289 " --> pdb=" O THR F 190 " (cutoff:3.500A) removed outlier: 4.766A pdb=" N VAL F 192 " --> pdb=" O ASP F 287 " (cutoff:3.500A) removed outlier: 7.024A pdb=" N ASP F 287 " --> pdb=" O VAL F 192 " (cutoff:3.500A) removed outlier: 6.940A pdb=" N ALA F 194 " --> pdb=" O ALA F 285 " (cutoff:3.500A) removed outlier: 6.488A pdb=" N ALA F 285 " --> pdb=" O ALA F 194 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'F' and resid 68 through 69 removed outlier: 3.698A pdb=" N PHE F 68 " --> pdb=" O LYS F 143 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'F' and resid 128 through 131 Processing sheet with id=AF4, first strand: chain 'F' and resid 128 through 131 removed outlier: 3.650A pdb=" N ARG F 257 " --> pdb=" O GLU F 201 " (cutoff:3.500A) removed outlier: 4.927A pdb=" N ASN F 255 " --> pdb=" O HIS F 203 " (cutoff:3.500A) removed outlier: 6.891A pdb=" N ARG F 205 " --> pdb=" O ARG F 253 " (cutoff:3.500A) removed outlier: 7.622A pdb=" N ARG F 253 " --> pdb=" O ARG F 205 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'F' and resid 361 through 363 removed outlier: 6.029A pdb=" N CYS F 448 " --> pdb=" O GLY F 362 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'F' and resid 367 through 368 removed outlier: 4.550A pdb=" N GLU F 367 " --> pdb=" O ARG F 444 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N ARG F 444 " --> pdb=" O GLU F 367 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF6 Processing sheet with id=AF7, first strand: chain 'F' and resid 411 through 414 removed outlier: 3.573A pdb=" N GLU F 411 " --> pdb=" O ALA F 439 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N TYR F 413 " --> pdb=" O GLN F 437 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLN F 437 " --> pdb=" O TYR F 413 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'F' and resid 461 through 462 removed outlier: 3.623A pdb=" N LEU F 461 " --> pdb=" O SER F 498 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N SER F 498 " --> pdb=" O LEU F 461 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF8 Processing sheet with id=AF9, first strand: chain 'F' and resid 546 through 552 removed outlier: 3.595A pdb=" N TYR F 559 " --> pdb=" O HIS F 547 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ALA F 549 " --> pdb=" O VAL F 557 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N VAL F 557 " --> pdb=" O ALA F 549 " (cutoff:3.500A) removed outlier: 5.856A pdb=" N ILE F 551 " --> pdb=" O CYS F 555 " (cutoff:3.500A) removed outlier: 7.327A pdb=" N CYS F 555 " --> pdb=" O ILE F 551 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'G' and resid 33 through 34 removed outlier: 5.639A pdb=" N SER G 289 " --> pdb=" O THR G 190 " (cutoff:3.500A) removed outlier: 4.767A pdb=" N VAL G 192 " --> pdb=" O ASP G 287 " (cutoff:3.500A) removed outlier: 7.025A pdb=" N ASP G 287 " --> pdb=" O VAL G 192 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N ALA G 194 " --> pdb=" O ALA G 285 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N ALA G 285 " --> pdb=" O ALA G 194 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'G' and resid 68 through 69 removed outlier: 3.697A pdb=" N PHE G 68 " --> pdb=" O LYS G 143 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'G' and resid 128 through 131 Processing sheet with id=AG4, first strand: chain 'G' and resid 128 through 131 removed outlier: 3.650A pdb=" N ARG G 257 " --> pdb=" O GLU G 201 " (cutoff:3.500A) removed outlier: 4.926A pdb=" N ASN G 255 " --> pdb=" O HIS G 203 " (cutoff:3.500A) removed outlier: 6.891A pdb=" N ARG G 205 " --> pdb=" O ARG G 253 " (cutoff:3.500A) removed outlier: 7.623A pdb=" N ARG G 253 " --> pdb=" O ARG G 205 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'G' and resid 361 through 363 removed outlier: 6.029A pdb=" N CYS G 448 " --> pdb=" O GLY G 362 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'G' and resid 367 through 368 removed outlier: 4.550A pdb=" N GLU G 367 " --> pdb=" O ARG G 444 " (cutoff:3.500A) removed outlier: 4.810A pdb=" N ARG G 444 " --> pdb=" O GLU G 367 " (cutoff:3.500A) No H-bonds generated for sheet with id=AG6 Processing sheet with id=AG7, first strand: chain 'G' and resid 411 through 414 removed outlier: 3.573A pdb=" N GLU G 411 " --> pdb=" O ALA G 439 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N TYR G 413 " --> pdb=" O GLN G 437 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N GLN G 437 " --> pdb=" O TYR G 413 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'G' and resid 461 through 462 removed outlier: 3.622A pdb=" N LEU G 461 " --> pdb=" O SER G 498 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N SER G 498 " --> pdb=" O LEU G 461 " (cutoff:3.500A) No H-bonds generated for sheet with id=AG8 Processing sheet with id=AG9, first strand: chain 'G' and resid 546 through 552 removed outlier: 3.596A pdb=" N TYR G 559 " --> pdb=" O HIS G 547 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ALA G 549 " --> pdb=" O VAL G 557 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N VAL G 557 " --> pdb=" O ALA G 549 " (cutoff:3.500A) removed outlier: 5.856A pdb=" N ILE G 551 " --> pdb=" O CYS G 555 " (cutoff:3.500A) removed outlier: 7.326A pdb=" N CYS G 555 " --> pdb=" O ILE G 551 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'H' and resid 33 through 34 removed outlier: 5.639A pdb=" N SER H 289 " --> pdb=" O THR H 190 " (cutoff:3.500A) removed outlier: 4.767A pdb=" N VAL H 192 " --> pdb=" O ASP H 287 " (cutoff:3.500A) removed outlier: 7.025A pdb=" N ASP H 287 " --> pdb=" O VAL H 192 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N ALA H 194 " --> pdb=" O ALA H 285 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N ALA H 285 " --> pdb=" O ALA H 194 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'H' and resid 68 through 69 removed outlier: 3.698A pdb=" N PHE H 68 " --> pdb=" O LYS H 143 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'H' and resid 128 through 131 Processing sheet with id=AH4, first strand: chain 'H' and resid 128 through 131 removed outlier: 3.651A pdb=" N ARG H 257 " --> pdb=" O GLU H 201 " (cutoff:3.500A) removed outlier: 4.926A pdb=" N ASN H 255 " --> pdb=" O HIS H 203 " (cutoff:3.500A) removed outlier: 6.892A pdb=" N ARG H 205 " --> pdb=" O ARG H 253 " (cutoff:3.500A) removed outlier: 7.622A pdb=" N ARG H 253 " --> pdb=" O ARG H 205 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'H' and resid 361 through 363 removed outlier: 6.029A pdb=" N CYS H 448 " --> pdb=" O GLY H 362 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'H' and resid 367 through 368 removed outlier: 4.550A pdb=" N GLU H 367 " --> pdb=" O ARG H 444 " (cutoff:3.500A) removed outlier: 4.811A pdb=" N ARG H 444 " --> pdb=" O GLU H 367 " (cutoff:3.500A) No H-bonds generated for sheet with id=AH6 Processing sheet with id=AH7, first strand: chain 'H' and resid 411 through 414 removed outlier: 3.573A pdb=" N GLU H 411 " --> pdb=" O ALA H 439 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N TYR H 413 " --> pdb=" O GLN H 437 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLN H 437 " --> pdb=" O TYR H 413 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'H' and resid 461 through 462 removed outlier: 3.623A pdb=" N LEU H 461 " --> pdb=" O SER H 498 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N SER H 498 " --> pdb=" O LEU H 461 " (cutoff:3.500A) No H-bonds generated for sheet with id=AH8 Processing sheet with id=AH9, first strand: chain 'H' and resid 546 through 552 removed outlier: 3.595A pdb=" N TYR H 559 " --> pdb=" O HIS H 547 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ALA H 549 " --> pdb=" O VAL H 557 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N VAL H 557 " --> pdb=" O ALA H 549 " (cutoff:3.500A) removed outlier: 5.856A pdb=" N ILE H 551 " --> pdb=" O CYS H 555 " (cutoff:3.500A) removed outlier: 7.327A pdb=" N CYS H 555 " --> pdb=" O ILE H 551 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'I' and resid 33 through 34 removed outlier: 5.639A pdb=" N SER I 289 " --> pdb=" O THR I 190 " (cutoff:3.500A) removed outlier: 4.767A pdb=" N VAL I 192 " --> pdb=" O ASP I 287 " (cutoff:3.500A) removed outlier: 7.024A pdb=" N ASP I 287 " --> pdb=" O VAL I 192 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N ALA I 194 " --> pdb=" O ALA I 285 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N ALA I 285 " --> pdb=" O ALA I 194 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'I' and resid 68 through 69 removed outlier: 3.697A pdb=" N PHE I 68 " --> pdb=" O LYS I 143 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'I' and resid 128 through 131 Processing sheet with id=AI4, first strand: chain 'I' and resid 128 through 131 removed outlier: 3.651A pdb=" N ARG I 257 " --> pdb=" O GLU I 201 " (cutoff:3.500A) removed outlier: 4.927A pdb=" N ASN I 255 " --> pdb=" O HIS I 203 " (cutoff:3.500A) removed outlier: 6.892A pdb=" N ARG I 205 " --> pdb=" O ARG I 253 " (cutoff:3.500A) removed outlier: 7.622A pdb=" N ARG I 253 " --> pdb=" O ARG I 205 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'I' and resid 361 through 363 removed outlier: 6.030A pdb=" N CYS I 448 " --> pdb=" O GLY I 362 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'I' and resid 367 through 368 removed outlier: 4.550A pdb=" N GLU I 367 " --> pdb=" O ARG I 444 " (cutoff:3.500A) removed outlier: 4.811A pdb=" N ARG I 444 " --> pdb=" O GLU I 367 " (cutoff:3.500A) No H-bonds generated for sheet with id=AI6 Processing sheet with id=AI7, first strand: chain 'I' and resid 411 through 414 removed outlier: 3.573A pdb=" N GLU I 411 " --> pdb=" O ALA I 439 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N TYR I 413 " --> pdb=" O GLN I 437 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLN I 437 " --> pdb=" O TYR I 413 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'I' and resid 461 through 462 removed outlier: 3.623A pdb=" N LEU I 461 " --> pdb=" O SER I 498 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N SER I 498 " --> pdb=" O LEU I 461 " (cutoff:3.500A) No H-bonds generated for sheet with id=AI8 Processing sheet with id=AI9, first strand: chain 'I' and resid 546 through 552 removed outlier: 3.595A pdb=" N TYR I 559 " --> pdb=" O HIS I 547 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ALA I 549 " --> pdb=" O VAL I 557 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N VAL I 557 " --> pdb=" O ALA I 549 " (cutoff:3.500A) removed outlier: 5.855A pdb=" N ILE I 551 " --> pdb=" O CYS I 555 " (cutoff:3.500A) removed outlier: 7.327A pdb=" N CYS I 555 " --> pdb=" O ILE I 551 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'J' and resid 33 through 34 removed outlier: 5.639A pdb=" N SER J 289 " --> pdb=" O THR J 190 " (cutoff:3.500A) removed outlier: 4.767A pdb=" N VAL J 192 " --> pdb=" O ASP J 287 " (cutoff:3.500A) removed outlier: 7.025A pdb=" N ASP J 287 " --> pdb=" O VAL J 192 " (cutoff:3.500A) removed outlier: 6.940A pdb=" N ALA J 194 " --> pdb=" O ALA J 285 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N ALA J 285 " --> pdb=" O ALA J 194 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'J' and resid 68 through 69 removed outlier: 3.698A pdb=" N PHE J 68 " --> pdb=" O LYS J 143 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'J' and resid 128 through 131 Processing sheet with id=AJ4, first strand: chain 'J' and resid 128 through 131 removed outlier: 3.650A pdb=" N ARG J 257 " --> pdb=" O GLU J 201 " (cutoff:3.500A) removed outlier: 4.928A pdb=" N ASN J 255 " --> pdb=" O HIS J 203 " (cutoff:3.500A) removed outlier: 6.892A pdb=" N ARG J 205 " --> pdb=" O ARG J 253 " (cutoff:3.500A) removed outlier: 7.622A pdb=" N ARG J 253 " --> pdb=" O ARG J 205 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'J' and resid 361 through 363 removed outlier: 6.029A pdb=" N CYS J 448 " --> pdb=" O GLY J 362 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'J' and resid 367 through 368 removed outlier: 4.550A pdb=" N GLU J 367 " --> pdb=" O ARG J 444 " (cutoff:3.500A) removed outlier: 4.810A pdb=" N ARG J 444 " --> pdb=" O GLU J 367 " (cutoff:3.500A) No H-bonds generated for sheet with id=AJ6 Processing sheet with id=AJ7, first strand: chain 'J' and resid 411 through 414 removed outlier: 3.573A pdb=" N GLU J 411 " --> pdb=" O ALA J 439 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N TYR J 413 " --> pdb=" O GLN J 437 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N GLN J 437 " --> pdb=" O TYR J 413 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'J' and resid 461 through 462 removed outlier: 3.622A pdb=" N LEU J 461 " --> pdb=" O SER J 498 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N SER J 498 " --> pdb=" O LEU J 461 " (cutoff:3.500A) No H-bonds generated for sheet with id=AJ8 Processing sheet with id=AJ9, first strand: chain 'J' and resid 546 through 552 removed outlier: 3.594A pdb=" N TYR J 559 " --> pdb=" O HIS J 547 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ALA J 549 " --> pdb=" O VAL J 557 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N VAL J 557 " --> pdb=" O ALA J 549 " (cutoff:3.500A) removed outlier: 5.856A pdb=" N ILE J 551 " --> pdb=" O CYS J 555 " (cutoff:3.500A) removed outlier: 7.326A pdb=" N CYS J 555 " --> pdb=" O ILE J 551 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 'K' and resid 33 through 34 removed outlier: 5.638A pdb=" N SER K 289 " --> pdb=" O THR K 190 " (cutoff:3.500A) removed outlier: 4.767A pdb=" N VAL K 192 " --> pdb=" O ASP K 287 " (cutoff:3.500A) removed outlier: 7.024A pdb=" N ASP K 287 " --> pdb=" O VAL K 192 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N ALA K 194 " --> pdb=" O ALA K 285 " (cutoff:3.500A) removed outlier: 6.488A pdb=" N ALA K 285 " --> pdb=" O ALA K 194 " (cutoff:3.500A) Processing sheet with id=AK2, first strand: chain 'K' and resid 68 through 69 removed outlier: 3.698A pdb=" N PHE K 68 " --> pdb=" O LYS K 143 " (cutoff:3.500A) Processing sheet with id=AK3, first strand: chain 'K' and resid 128 through 131 Processing sheet with id=AK4, first strand: chain 'K' and resid 128 through 131 removed outlier: 3.651A pdb=" N ARG K 257 " --> pdb=" O GLU K 201 " (cutoff:3.500A) removed outlier: 4.926A pdb=" N ASN K 255 " --> pdb=" O HIS K 203 " (cutoff:3.500A) removed outlier: 6.891A pdb=" N ARG K 205 " --> pdb=" O ARG K 253 " (cutoff:3.500A) removed outlier: 7.622A pdb=" N ARG K 253 " --> pdb=" O ARG K 205 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'K' and resid 361 through 363 removed outlier: 6.029A pdb=" N CYS K 448 " --> pdb=" O GLY K 362 " (cutoff:3.500A) Processing sheet with id=AK6, first strand: chain 'K' and resid 367 through 368 removed outlier: 4.550A pdb=" N GLU K 367 " --> pdb=" O ARG K 444 " (cutoff:3.500A) removed outlier: 4.811A pdb=" N ARG K 444 " --> pdb=" O GLU K 367 " (cutoff:3.500A) No H-bonds generated for sheet with id=AK6 Processing sheet with id=AK7, first strand: chain 'K' and resid 411 through 414 removed outlier: 3.574A pdb=" N GLU K 411 " --> pdb=" O ALA K 439 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N TYR K 413 " --> pdb=" O GLN K 437 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N GLN K 437 " --> pdb=" O TYR K 413 " (cutoff:3.500A) Processing sheet with id=AK8, first strand: chain 'K' and resid 461 through 462 removed outlier: 3.622A pdb=" N LEU K 461 " --> pdb=" O SER K 498 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N SER K 498 " --> pdb=" O LEU K 461 " (cutoff:3.500A) No H-bonds generated for sheet with id=AK8 Processing sheet with id=AK9, first strand: chain 'K' and resid 546 through 552 removed outlier: 3.595A pdb=" N TYR K 559 " --> pdb=" O HIS K 547 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ALA K 549 " --> pdb=" O VAL K 557 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL K 557 " --> pdb=" O ALA K 549 " (cutoff:3.500A) removed outlier: 5.856A pdb=" N ILE K 551 " --> pdb=" O CYS K 555 " (cutoff:3.500A) removed outlier: 7.326A pdb=" N CYS K 555 " --> pdb=" O ILE K 551 " (cutoff:3.500A) Processing sheet with id=AL1, first strand: chain 'L' and resid 33 through 34 removed outlier: 5.640A pdb=" N SER L 289 " --> pdb=" O THR L 190 " (cutoff:3.500A) removed outlier: 4.766A pdb=" N VAL L 192 " --> pdb=" O ASP L 287 " (cutoff:3.500A) removed outlier: 7.025A pdb=" N ASP L 287 " --> pdb=" O VAL L 192 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N ALA L 194 " --> pdb=" O ALA L 285 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N ALA L 285 " --> pdb=" O ALA L 194 " (cutoff:3.500A) Processing sheet with id=AL2, first strand: chain 'L' and resid 68 through 69 removed outlier: 3.698A pdb=" N PHE L 68 " --> pdb=" O LYS L 143 " (cutoff:3.500A) Processing sheet with id=AL3, first strand: chain 'L' and resid 128 through 131 Processing sheet with id=AL4, first strand: chain 'L' and resid 128 through 131 removed outlier: 3.651A pdb=" N ARG L 257 " --> pdb=" O GLU L 201 " (cutoff:3.500A) removed outlier: 4.927A pdb=" N ASN L 255 " --> pdb=" O HIS L 203 " (cutoff:3.500A) removed outlier: 6.892A pdb=" N ARG L 205 " --> pdb=" O ARG L 253 " (cutoff:3.500A) removed outlier: 7.622A pdb=" N ARG L 253 " --> pdb=" O ARG L 205 " (cutoff:3.500A) Processing sheet with id=AL5, first strand: chain 'L' and resid 361 through 363 removed outlier: 6.030A pdb=" N CYS L 448 " --> pdb=" O GLY L 362 " (cutoff:3.500A) Processing sheet with id=AL6, first strand: chain 'L' and resid 367 through 368 removed outlier: 4.550A pdb=" N GLU L 367 " --> pdb=" O ARG L 444 " (cutoff:3.500A) removed outlier: 4.811A pdb=" N ARG L 444 " --> pdb=" O GLU L 367 " (cutoff:3.500A) No H-bonds generated for sheet with id=AL6 Processing sheet with id=AL7, first strand: chain 'L' and resid 411 through 414 removed outlier: 3.574A pdb=" N GLU L 411 " --> pdb=" O ALA L 439 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N TYR L 413 " --> pdb=" O GLN L 437 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLN L 437 " --> pdb=" O TYR L 413 " (cutoff:3.500A) Processing sheet with id=AL8, first strand: chain 'L' and resid 461 through 462 removed outlier: 3.623A pdb=" N LEU L 461 " --> pdb=" O SER L 498 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N SER L 498 " --> pdb=" O LEU L 461 " (cutoff:3.500A) No H-bonds generated for sheet with id=AL8 Processing sheet with id=AL9, first strand: chain 'L' and resid 546 through 552 removed outlier: 3.596A pdb=" N TYR L 559 " --> pdb=" O HIS L 547 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ALA L 549 " --> pdb=" O VAL L 557 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL L 557 " --> pdb=" O ALA L 549 " (cutoff:3.500A) removed outlier: 5.855A pdb=" N ILE L 551 " --> pdb=" O CYS L 555 " (cutoff:3.500A) removed outlier: 7.327A pdb=" N CYS L 555 " --> pdb=" O ILE L 551 " (cutoff:3.500A) Processing sheet with id=AM1, first strand: chain 'M' and resid 33 through 34 removed outlier: 5.639A pdb=" N SER M 289 " --> pdb=" O THR M 190 " (cutoff:3.500A) removed outlier: 4.768A pdb=" N VAL M 192 " --> pdb=" O ASP M 287 " (cutoff:3.500A) removed outlier: 7.025A pdb=" N ASP M 287 " --> pdb=" O VAL M 192 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N ALA M 194 " --> pdb=" O ALA M 285 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N ALA M 285 " --> pdb=" O ALA M 194 " (cutoff:3.500A) Processing sheet with id=AM2, first strand: chain 'M' and resid 68 through 69 removed outlier: 3.698A pdb=" N PHE M 68 " --> pdb=" O LYS M 143 " (cutoff:3.500A) Processing sheet with id=AM3, first strand: chain 'M' and resid 128 through 131 Processing sheet with id=AM4, first strand: chain 'M' and resid 128 through 131 removed outlier: 3.651A pdb=" N ARG M 257 " --> pdb=" O GLU M 201 " (cutoff:3.500A) removed outlier: 4.926A pdb=" N ASN M 255 " --> pdb=" O HIS M 203 " (cutoff:3.500A) removed outlier: 6.892A pdb=" N ARG M 205 " --> pdb=" O ARG M 253 " (cutoff:3.500A) removed outlier: 7.622A pdb=" N ARG M 253 " --> pdb=" O ARG M 205 " (cutoff:3.500A) Processing sheet with id=AM5, first strand: chain 'M' and resid 361 through 363 removed outlier: 6.030A pdb=" N CYS M 448 " --> pdb=" O GLY M 362 " (cutoff:3.500A) Processing sheet with id=AM6, first strand: chain 'M' and resid 367 through 368 removed outlier: 4.550A pdb=" N GLU M 367 " --> pdb=" O ARG M 444 " (cutoff:3.500A) removed outlier: 4.811A pdb=" N ARG M 444 " --> pdb=" O GLU M 367 " (cutoff:3.500A) No H-bonds generated for sheet with id=AM6 Processing sheet with id=AM7, first strand: chain 'M' and resid 411 through 414 removed outlier: 3.572A pdb=" N GLU M 411 " --> pdb=" O ALA M 439 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N TYR M 413 " --> pdb=" O GLN M 437 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLN M 437 " --> pdb=" O TYR M 413 " (cutoff:3.500A) Processing sheet with id=AM8, first strand: chain 'M' and resid 461 through 462 removed outlier: 3.623A pdb=" N LEU M 461 " --> pdb=" O SER M 498 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N SER M 498 " --> pdb=" O LEU M 461 " (cutoff:3.500A) No H-bonds generated for sheet with id=AM8 Processing sheet with id=AM9, first strand: chain 'M' and resid 546 through 552 removed outlier: 3.595A pdb=" N TYR M 559 " --> pdb=" O HIS M 547 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ALA M 549 " --> pdb=" O VAL M 557 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N VAL M 557 " --> pdb=" O ALA M 549 " (cutoff:3.500A) removed outlier: 5.856A pdb=" N ILE M 551 " --> pdb=" O CYS M 555 " (cutoff:3.500A) removed outlier: 7.326A pdb=" N CYS M 555 " --> pdb=" O ILE M 551 " (cutoff:3.500A) Processing sheet with id=AN1, first strand: chain 'N' and resid 33 through 34 removed outlier: 5.639A pdb=" N SER N 289 " --> pdb=" O THR N 190 " (cutoff:3.500A) removed outlier: 4.767A pdb=" N VAL N 192 " --> pdb=" O ASP N 287 " (cutoff:3.500A) removed outlier: 7.025A pdb=" N ASP N 287 " --> pdb=" O VAL N 192 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N ALA N 194 " --> pdb=" O ALA N 285 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N ALA N 285 " --> pdb=" O ALA N 194 " (cutoff:3.500A) Processing sheet with id=AN2, first strand: chain 'N' and resid 68 through 69 removed outlier: 3.698A pdb=" N PHE N 68 " --> pdb=" O LYS N 143 " (cutoff:3.500A) Processing sheet with id=AN3, first strand: chain 'N' and resid 128 through 131 Processing sheet with id=AN4, first strand: chain 'N' and resid 128 through 131 removed outlier: 3.650A pdb=" N ARG N 257 " --> pdb=" O GLU N 201 " (cutoff:3.500A) removed outlier: 4.927A pdb=" N ASN N 255 " --> pdb=" O HIS N 203 " (cutoff:3.500A) removed outlier: 6.891A pdb=" N ARG N 205 " --> pdb=" O ARG N 253 " (cutoff:3.500A) removed outlier: 7.623A pdb=" N ARG N 253 " --> pdb=" O ARG N 205 " (cutoff:3.500A) Processing sheet with id=AN5, first strand: chain 'N' and resid 361 through 363 removed outlier: 6.030A pdb=" N CYS N 448 " --> pdb=" O GLY N 362 " (cutoff:3.500A) Processing sheet with id=AN6, first strand: chain 'N' and resid 367 through 368 removed outlier: 4.549A pdb=" N GLU N 367 " --> pdb=" O ARG N 444 " (cutoff:3.500A) removed outlier: 4.810A pdb=" N ARG N 444 " --> pdb=" O GLU N 367 " (cutoff:3.500A) No H-bonds generated for sheet with id=AN6 Processing sheet with id=AN7, first strand: chain 'N' and resid 411 through 414 removed outlier: 3.573A pdb=" N GLU N 411 " --> pdb=" O ALA N 439 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N TYR N 413 " --> pdb=" O GLN N 437 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N GLN N 437 " --> pdb=" O TYR N 413 " (cutoff:3.500A) Processing sheet with id=AN8, first strand: chain 'N' and resid 461 through 462 removed outlier: 3.622A pdb=" N LEU N 461 " --> pdb=" O SER N 498 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N SER N 498 " --> pdb=" O LEU N 461 " (cutoff:3.500A) No H-bonds generated for sheet with id=AN8 Processing sheet with id=AN9, first strand: chain 'N' and resid 546 through 552 removed outlier: 3.595A pdb=" N TYR N 559 " --> pdb=" O HIS N 547 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ALA N 549 " --> pdb=" O VAL N 557 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N VAL N 557 " --> pdb=" O ALA N 549 " (cutoff:3.500A) removed outlier: 5.856A pdb=" N ILE N 551 " --> pdb=" O CYS N 555 " (cutoff:3.500A) removed outlier: 7.326A pdb=" N CYS N 555 " --> pdb=" O ILE N 551 " (cutoff:3.500A) Processing sheet with id=AO1, first strand: chain 'O' and resid 33 through 34 removed outlier: 5.639A pdb=" N SER O 289 " --> pdb=" O THR O 190 " (cutoff:3.500A) removed outlier: 4.767A pdb=" N VAL O 192 " --> pdb=" O ASP O 287 " (cutoff:3.500A) removed outlier: 7.024A pdb=" N ASP O 287 " --> pdb=" O VAL O 192 " (cutoff:3.500A) removed outlier: 6.940A pdb=" N ALA O 194 " --> pdb=" O ALA O 285 " (cutoff:3.500A) removed outlier: 6.488A pdb=" N ALA O 285 " --> pdb=" O ALA O 194 " (cutoff:3.500A) Processing sheet with id=AO2, first strand: chain 'O' and resid 68 through 69 removed outlier: 3.698A pdb=" N PHE O 68 " --> pdb=" O LYS O 143 " (cutoff:3.500A) Processing sheet with id=AO3, first strand: chain 'O' and resid 128 through 131 Processing sheet with id=AO4, first strand: chain 'O' and resid 128 through 131 removed outlier: 3.650A pdb=" N ARG O 257 " --> pdb=" O GLU O 201 " (cutoff:3.500A) removed outlier: 4.926A pdb=" N ASN O 255 " --> pdb=" O HIS O 203 " (cutoff:3.500A) removed outlier: 6.891A pdb=" N ARG O 205 " --> pdb=" O ARG O 253 " (cutoff:3.500A) removed outlier: 7.621A pdb=" N ARG O 253 " --> pdb=" O ARG O 205 " (cutoff:3.500A) Processing sheet with id=AO5, first strand: chain 'O' and resid 361 through 363 removed outlier: 6.030A pdb=" N CYS O 448 " --> pdb=" O GLY O 362 " (cutoff:3.500A) Processing sheet with id=AO6, first strand: chain 'O' and resid 367 through 368 removed outlier: 4.549A pdb=" N GLU O 367 " --> pdb=" O ARG O 444 " (cutoff:3.500A) removed outlier: 4.811A pdb=" N ARG O 444 " --> pdb=" O GLU O 367 " (cutoff:3.500A) No H-bonds generated for sheet with id=AO6 Processing sheet with id=AO7, first strand: chain 'O' and resid 411 through 414 removed outlier: 3.573A pdb=" N GLU O 411 " --> pdb=" O ALA O 439 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N TYR O 413 " --> pdb=" O GLN O 437 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLN O 437 " --> pdb=" O TYR O 413 " (cutoff:3.500A) Processing sheet with id=AO8, first strand: chain 'O' and resid 461 through 462 removed outlier: 3.623A pdb=" N LEU O 461 " --> pdb=" O SER O 498 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N SER O 498 " --> pdb=" O LEU O 461 " (cutoff:3.500A) No H-bonds generated for sheet with id=AO8 Processing sheet with id=AO9, first strand: chain 'O' and resid 546 through 552 removed outlier: 3.595A pdb=" N TYR O 559 " --> pdb=" O HIS O 547 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ALA O 549 " --> pdb=" O VAL O 557 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N VAL O 557 " --> pdb=" O ALA O 549 " (cutoff:3.500A) removed outlier: 5.855A pdb=" N ILE O 551 " --> pdb=" O CYS O 555 " (cutoff:3.500A) removed outlier: 7.326A pdb=" N CYS O 555 " --> pdb=" O ILE O 551 " (cutoff:3.500A) Processing sheet with id=AP1, first strand: chain 'P' and resid 33 through 34 removed outlier: 5.639A pdb=" N SER P 289 " --> pdb=" O THR P 190 " (cutoff:3.500A) removed outlier: 4.767A pdb=" N VAL P 192 " --> pdb=" O ASP P 287 " (cutoff:3.500A) removed outlier: 7.024A pdb=" N ASP P 287 " --> pdb=" O VAL P 192 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N ALA P 194 " --> pdb=" O ALA P 285 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N ALA P 285 " --> pdb=" O ALA P 194 " (cutoff:3.500A) Processing sheet with id=AP2, first strand: chain 'P' and resid 68 through 69 removed outlier: 3.697A pdb=" N PHE P 68 " --> pdb=" O LYS P 143 " (cutoff:3.500A) Processing sheet with id=AP3, first strand: chain 'P' and resid 128 through 131 Processing sheet with id=AP4, first strand: chain 'P' and resid 128 through 131 removed outlier: 3.651A pdb=" N ARG P 257 " --> pdb=" O GLU P 201 " (cutoff:3.500A) removed outlier: 4.927A pdb=" N ASN P 255 " --> pdb=" O HIS P 203 " (cutoff:3.500A) removed outlier: 6.891A pdb=" N ARG P 205 " --> pdb=" O ARG P 253 " (cutoff:3.500A) removed outlier: 7.623A pdb=" N ARG P 253 " --> pdb=" O ARG P 205 " (cutoff:3.500A) Processing sheet with id=AP5, first strand: chain 'P' and resid 361 through 363 removed outlier: 6.030A pdb=" N CYS P 448 " --> pdb=" O GLY P 362 " (cutoff:3.500A) Processing sheet with id=AP6, first strand: chain 'P' and resid 367 through 368 removed outlier: 4.550A pdb=" N GLU P 367 " --> pdb=" O ARG P 444 " (cutoff:3.500A) removed outlier: 4.811A pdb=" N ARG P 444 " --> pdb=" O GLU P 367 " (cutoff:3.500A) No H-bonds generated for sheet with id=AP6 Processing sheet with id=AP7, first strand: chain 'P' and resid 411 through 414 removed outlier: 3.574A pdb=" N GLU P 411 " --> pdb=" O ALA P 439 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N TYR P 413 " --> pdb=" O GLN P 437 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N GLN P 437 " --> pdb=" O TYR P 413 " (cutoff:3.500A) Processing sheet with id=AP8, first strand: chain 'P' and resid 461 through 462 removed outlier: 3.623A pdb=" N LEU P 461 " --> pdb=" O SER P 498 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N SER P 498 " --> pdb=" O LEU P 461 " (cutoff:3.500A) No H-bonds generated for sheet with id=AP8 Processing sheet with id=AP9, first strand: chain 'P' and resid 546 through 552 removed outlier: 3.596A pdb=" N TYR P 559 " --> pdb=" O HIS P 547 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ALA P 549 " --> pdb=" O VAL P 557 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N VAL P 557 " --> pdb=" O ALA P 549 " (cutoff:3.500A) removed outlier: 5.856A pdb=" N ILE P 551 " --> pdb=" O CYS P 555 " (cutoff:3.500A) removed outlier: 7.327A pdb=" N CYS P 555 " --> pdb=" O ILE P 551 " (cutoff:3.500A) 1026 hydrogen bonds defined for protein. 2790 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 23.73 Time building geometry restraints manager: 21.77 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 22284 1.34 - 1.46: 15957 1.46 - 1.58: 31199 1.58 - 1.70: 0 1.70 - 1.82: 512 Bond restraints: 69952 Sorted by residual: bond pdb=" C1 NAG X 2 " pdb=" O5 NAG X 2 " ideal model delta sigma weight residual 1.406 1.444 -0.038 2.00e-02 2.50e+03 3.55e+00 bond pdb=" C1 NAG t 2 " pdb=" O5 NAG t 2 " ideal model delta sigma weight residual 1.406 1.443 -0.037 2.00e-02 2.50e+03 3.50e+00 bond pdb=" C1 NAG l 2 " pdb=" O5 NAG l 2 " ideal model delta sigma weight residual 1.406 1.443 -0.037 2.00e-02 2.50e+03 3.47e+00 bond pdb=" C1 NAG v 2 " pdb=" O5 NAG v 2 " ideal model delta sigma weight residual 1.406 1.443 -0.037 2.00e-02 2.50e+03 3.46e+00 bond pdb=" C1 NAG Z 2 " pdb=" O5 NAG Z 2 " ideal model delta sigma weight residual 1.406 1.443 -0.037 2.00e-02 2.50e+03 3.46e+00 ... (remaining 69947 not shown) Histogram of bond angle deviations from ideal: 99.81 - 106.82: 2535 106.82 - 113.83: 38340 113.83 - 120.84: 31057 120.84 - 127.85: 22571 127.85 - 134.86: 489 Bond angle restraints: 94992 Sorted by residual: angle pdb=" C THR D 170 " pdb=" N ARG D 171 " pdb=" CA ARG D 171 " ideal model delta sigma weight residual 121.54 129.82 -8.28 1.91e+00 2.74e-01 1.88e+01 angle pdb=" C THR J 170 " pdb=" N ARG J 171 " pdb=" CA ARG J 171 " ideal model delta sigma weight residual 121.54 129.79 -8.25 1.91e+00 2.74e-01 1.87e+01 angle pdb=" C THR H 170 " pdb=" N ARG H 171 " pdb=" CA ARG H 171 " ideal model delta sigma weight residual 121.54 129.79 -8.25 1.91e+00 2.74e-01 1.86e+01 angle pdb=" C THR K 170 " pdb=" N ARG K 171 " pdb=" CA ARG K 171 " ideal model delta sigma weight residual 121.54 129.78 -8.24 1.91e+00 2.74e-01 1.86e+01 angle pdb=" C THR N 170 " pdb=" N ARG N 171 " pdb=" CA ARG N 171 " ideal model delta sigma weight residual 121.54 129.78 -8.24 1.91e+00 2.74e-01 1.86e+01 ... (remaining 94987 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 14.51: 36828 14.51 - 29.03: 4054 29.03 - 43.54: 1492 43.54 - 58.06: 602 58.06 - 72.57: 80 Dihedral angle restraints: 43056 sinusoidal: 17952 harmonic: 25104 Sorted by residual: dihedral pdb=" CB CYS M 395 " pdb=" SG CYS M 395 " pdb=" SG CYS M 448 " pdb=" CB CYS M 448 " ideal model delta sinusoidal sigma weight residual -86.00 -158.57 72.57 1 1.00e+01 1.00e-02 6.72e+01 dihedral pdb=" CB CYS F 395 " pdb=" SG CYS F 395 " pdb=" SG CYS F 448 " pdb=" CB CYS F 448 " ideal model delta sinusoidal sigma weight residual -86.00 -158.56 72.56 1 1.00e+01 1.00e-02 6.72e+01 dihedral pdb=" CB CYS H 395 " pdb=" SG CYS H 395 " pdb=" SG CYS H 448 " pdb=" CB CYS H 448 " ideal model delta sinusoidal sigma weight residual -86.00 -158.55 72.55 1 1.00e+01 1.00e-02 6.72e+01 ... (remaining 43053 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.062: 8294 0.062 - 0.123: 2251 0.123 - 0.185: 207 0.185 - 0.246: 16 0.246 - 0.308: 16 Chirality restraints: 10784 Sorted by residual: chirality pdb=" C1 NAG h 1 " pdb=" ND2 ASN I 252 " pdb=" C2 NAG h 1 " pdb=" O5 NAG h 1 " both_signs ideal model delta sigma weight residual False -2.40 -2.09 -0.31 2.00e-01 2.50e+01 2.37e+00 chirality pdb=" C1 NAG j 1 " pdb=" ND2 ASN J 252 " pdb=" C2 NAG j 1 " pdb=" O5 NAG j 1 " both_signs ideal model delta sigma weight residual False -2.40 -2.09 -0.31 2.00e-01 2.50e+01 2.35e+00 chirality pdb=" C1 NAG v 1 " pdb=" ND2 ASN P 252 " pdb=" C2 NAG v 1 " pdb=" O5 NAG v 1 " both_signs ideal model delta sigma weight residual False -2.40 -2.09 -0.31 2.00e-01 2.50e+01 2.35e+00 ... (remaining 10781 not shown) Planarity restraints: 12416 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C CYS P 480 " -0.043 5.00e-02 4.00e+02 6.49e-02 6.74e+00 pdb=" N PRO P 481 " 0.112 5.00e-02 4.00e+02 pdb=" CA PRO P 481 " -0.034 5.00e-02 4.00e+02 pdb=" CD PRO P 481 " -0.036 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C CYS A 480 " -0.043 5.00e-02 4.00e+02 6.48e-02 6.73e+00 pdb=" N PRO A 481 " 0.112 5.00e-02 4.00e+02 pdb=" CA PRO A 481 " -0.034 5.00e-02 4.00e+02 pdb=" CD PRO A 481 " -0.036 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C CYS H 480 " 0.043 5.00e-02 4.00e+02 6.48e-02 6.72e+00 pdb=" N PRO H 481 " -0.112 5.00e-02 4.00e+02 pdb=" CA PRO H 481 " 0.034 5.00e-02 4.00e+02 pdb=" CD PRO H 481 " 0.036 5.00e-02 4.00e+02 ... (remaining 12413 not shown) Histogram of nonbonded interaction distances: 2.32 - 2.83: 23050 2.83 - 3.35: 56719 3.35 - 3.87: 99542 3.87 - 4.38: 105182 4.38 - 4.90: 184493 Nonbonded interactions: 468986 Sorted by model distance: nonbonded pdb=" O SER J 241 " pdb=" OG1 THR J 246 " model vdw 2.317 2.440 nonbonded pdb=" O SER O 241 " pdb=" OG1 THR O 246 " model vdw 2.317 2.440 nonbonded pdb=" O SER B 241 " pdb=" OG1 THR B 246 " model vdw 2.317 2.440 nonbonded pdb=" O SER D 241 " pdb=" OG1 THR D 246 " model vdw 2.317 2.440 nonbonded pdb=" O SER M 241 " pdb=" OG1 THR M 246 " model vdw 2.317 2.440 ... (remaining 468981 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' } ncs_group { reference = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' selection = chain 'Y' selection = chain 'Z' selection = chain 'a' selection = chain 'b' selection = chain 'c' selection = chain 'd' selection = chain 'e' selection = chain 'f' selection = chain 'g' selection = chain 'h' selection = chain 'i' selection = chain 'j' selection = chain 'k' selection = chain 'l' selection = chain 'm' selection = chain 'n' selection = chain 'o' selection = chain 'p' selection = chain 'q' selection = chain 'r' selection = chain 's' selection = chain 't' selection = chain 'u' selection = chain 'v' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as 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: 2.140 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.050 Extract box with map and model: 11.440 Check model and map are aligned: 0.770 Set scattering table: 0.490 Process input model: 133.100 Find NCS groups from input model: 3.840 Set up NCS constraints: 1.190 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:2.630 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 155.670 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8048 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 : 0.005 0.069 69952 Z= 0.314 Angle : 0.863 9.676 94992 Z= 0.475 Chirality : 0.054 0.308 10784 Planarity : 0.007 0.065 12384 Dihedral : 14.980 67.953 26560 Min Nonbonded Distance : 2.317 Molprobity Statistics. All-atom Clashscore : 3.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 13.32 % Favored : 86.68 % Rotamer: Outliers : 13.21 % Allowed : 12.68 % Favored : 74.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -5.16 (0.07), residues: 8576 helix: -4.82 (0.03), residues: 1456 sheet: -3.25 (0.12), residues: 1264 loop : -3.30 (0.07), residues: 5856 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP D 34 HIS 0.002 0.001 HIS N 203 PHE 0.016 0.001 PHE J 485 TYR 0.020 0.002 TYR H 239 ARG 0.004 0.000 ARG E 257 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17152 Ramachandran restraints generated. 8576 Oldfield, 0 Emsley, 8576 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17152 Ramachandran restraints generated. 8576 Oldfield, 0 Emsley, 8576 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3299 residues out of total 7648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1004 poor density : 2295 time to evaluate : 5.886 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: A 44 ARG cc_start: 0.7951 (mmm-85) cc_final: 0.7685 (mmm160) REVERT: A 48 LEU cc_start: 0.9018 (OUTLIER) cc_final: 0.8671 (pp) REVERT: A 49 THR cc_start: 0.8895 (p) cc_final: 0.8660 (p) REVERT: A 65 ASP cc_start: 0.7456 (t70) cc_final: 0.7042 (t0) REVERT: A 66 GLU cc_start: 0.7480 (OUTLIER) cc_final: 0.7003 (pm20) REVERT: A 102 LEU cc_start: 0.8280 (OUTLIER) cc_final: 0.8065 (tp) REVERT: A 169 GLN cc_start: 0.6934 (mp10) cc_final: 0.6307 (mp10) REVERT: A 200 GLN cc_start: 0.9201 (OUTLIER) cc_final: 0.8778 (tm-30) REVERT: A 232 ASN cc_start: 0.8466 (t0) cc_final: 0.8217 (t0) REVERT: A 246 THR cc_start: 0.6918 (OUTLIER) cc_final: 0.6400 (p) REVERT: A 261 ILE cc_start: 0.9211 (pt) cc_final: 0.8966 (pt) REVERT: A 276 GLN cc_start: 0.8360 (mt0) cc_final: 0.8142 (mt0) REVERT: A 312 LYS cc_start: 0.8483 (ttmt) cc_final: 0.8076 (ttpt) REVERT: A 318 GLU cc_start: 0.7927 (tm-30) cc_final: 0.7202 (tm-30) REVERT: A 325 TYR cc_start: 0.9074 (m-80) cc_final: 0.8781 (m-80) REVERT: A 405 LEU cc_start: 0.7342 (OUTLIER) cc_final: 0.6776 (mt) REVERT: A 517 CYS cc_start: 0.6173 (t) cc_final: 0.5787 (t) REVERT: A 547 HIS cc_start: 0.8470 (m-70) cc_final: 0.8194 (m90) REVERT: A 553 ASP cc_start: 0.8112 (t0) cc_final: 0.7355 (p0) REVERT: A 555 CYS cc_start: 0.5679 (OUTLIER) cc_final: 0.5103 (p) REVERT: B 16 LYS cc_start: 0.9397 (ttpm) cc_final: 0.9125 (ttpp) REVERT: B 44 ARG cc_start: 0.7978 (mmm-85) cc_final: 0.7517 (ttm-80) REVERT: B 49 THR cc_start: 0.8687 (p) cc_final: 0.8482 (p) REVERT: B 80 ASN cc_start: 0.7807 (m110) cc_final: 0.7142 (m-40) REVERT: B 102 LEU cc_start: 0.8237 (OUTLIER) cc_final: 0.7849 (tp) REVERT: B 109 ASN cc_start: 0.8693 (t0) cc_final: 0.8306 (t0) REVERT: B 157 GLU cc_start: 0.7380 (mp0) cc_final: 0.6952 (mp0) REVERT: B 160 ASP cc_start: 0.7576 (t0) cc_final: 0.7321 (t0) REVERT: B 169 GLN cc_start: 0.6913 (mp10) cc_final: 0.6610 (mp-120) REVERT: B 178 GLU cc_start: 0.7908 (pt0) cc_final: 0.7605 (pt0) REVERT: B 180 LEU cc_start: 0.9176 (OUTLIER) cc_final: 0.8866 (tm) REVERT: B 192 VAL cc_start: 0.8096 (OUTLIER) cc_final: 0.7881 (m) REVERT: B 193 ASP cc_start: 0.7811 (OUTLIER) cc_final: 0.7608 (p0) REVERT: B 200 GLN cc_start: 0.9248 (OUTLIER) cc_final: 0.8744 (tm-30) REVERT: B 232 ASN cc_start: 0.8296 (t0) cc_final: 0.8037 (t0) REVERT: B 246 THR cc_start: 0.6957 (OUTLIER) cc_final: 0.6584 (m) REVERT: B 335 ASP cc_start: 0.7783 (t0) cc_final: 0.7453 (t0) REVERT: B 364 VAL cc_start: 0.7146 (OUTLIER) cc_final: 0.6922 (p) REVERT: B 405 LEU cc_start: 0.7205 (OUTLIER) cc_final: 0.6699 (mt) REVERT: B 436 PHE cc_start: 0.7712 (t80) cc_final: 0.7480 (t80) REVERT: C 36 ASN cc_start: 0.8695 (t0) cc_final: 0.8263 (t0) REVERT: C 40 VAL cc_start: 0.9144 (p) cc_final: 0.8892 (m) REVERT: C 44 ARG cc_start: 0.8145 (mmm-85) cc_final: 0.7763 (ttm-80) REVERT: C 48 LEU cc_start: 0.8763 (OUTLIER) cc_final: 0.8514 (pp) REVERT: C 49 THR cc_start: 0.8957 (p) cc_final: 0.8731 (p) REVERT: C 52 ASN cc_start: 0.7910 (OUTLIER) cc_final: 0.7471 (p0) REVERT: C 109 ASN cc_start: 0.8772 (t0) cc_final: 0.8240 (t0) REVERT: C 118 ARG cc_start: 0.8427 (ttp-170) cc_final: 0.8224 (ttp-170) REVERT: C 157 GLU cc_start: 0.7567 (mp0) cc_final: 0.7193 (mp0) REVERT: C 171 ARG cc_start: 0.7890 (ttm-80) cc_final: 0.7549 (ttp80) REVERT: C 180 LEU cc_start: 0.9017 (OUTLIER) cc_final: 0.8778 (tm) REVERT: C 193 ASP cc_start: 0.7875 (OUTLIER) cc_final: 0.7464 (p0) REVERT: C 232 ASN cc_start: 0.8395 (t0) cc_final: 0.8166 (t0) REVERT: C 236 GLU cc_start: 0.5687 (pp20) cc_final: 0.5455 (pp20) REVERT: C 243 ASN cc_start: 0.4667 (OUTLIER) cc_final: 0.4226 (m110) REVERT: C 246 THR cc_start: 0.6981 (OUTLIER) cc_final: 0.6510 (p) REVERT: C 277 GLN cc_start: 0.8347 (tp-100) cc_final: 0.8122 (tp40) REVERT: C 284 VAL cc_start: 0.9005 (OUTLIER) cc_final: 0.8766 (t) REVERT: C 287 ASP cc_start: 0.7594 (p0) cc_final: 0.7325 (p0) REVERT: C 337 ASN cc_start: 0.7420 (p0) cc_final: 0.7175 (p0) REVERT: C 342 ASN cc_start: 0.8950 (t0) cc_final: 0.8374 (t0) REVERT: C 353 GLU cc_start: 0.7915 (mp0) cc_final: 0.6967 (mp0) REVERT: C 358 ASN cc_start: 0.8498 (p0) cc_final: 0.8190 (p0) REVERT: C 405 LEU cc_start: 0.7760 (OUTLIER) cc_final: 0.7388 (mt) REVERT: C 515 PHE cc_start: 0.8614 (p90) cc_final: 0.8313 (p90) REVERT: C 571 LEU cc_start: 0.9228 (OUTLIER) cc_final: 0.9017 (mm) REVERT: C 584 LEU cc_start: 0.6112 (OUTLIER) cc_final: 0.5820 (pt) REVERT: D 35 ASP cc_start: 0.8443 (t0) cc_final: 0.8095 (t70) REVERT: D 36 ASN cc_start: 0.8645 (t0) cc_final: 0.8332 (t0) REVERT: D 48 LEU cc_start: 0.8913 (OUTLIER) cc_final: 0.8538 (pp) REVERT: D 52 ASN cc_start: 0.8390 (OUTLIER) cc_final: 0.7987 (p0) REVERT: D 80 ASN cc_start: 0.7396 (m110) cc_final: 0.7057 (m-40) REVERT: D 83 ILE cc_start: 0.9022 (mp) cc_final: 0.8763 (mt) REVERT: D 96 TYR cc_start: 0.8507 (t80) cc_final: 0.8189 (t80) REVERT: D 109 ASN cc_start: 0.8734 (t0) cc_final: 0.8154 (t0) REVERT: D 115 GLU cc_start: 0.7724 (tm-30) cc_final: 0.7468 (tm-30) REVERT: D 118 ARG cc_start: 0.8415 (ttp-170) cc_final: 0.8190 (ttt180) REVERT: D 144 ILE cc_start: 0.8081 (OUTLIER) cc_final: 0.7849 (pt) REVERT: D 171 ARG cc_start: 0.8266 (ttm-80) cc_final: 0.7969 (mtp-110) REVERT: D 192 VAL cc_start: 0.8201 (OUTLIER) cc_final: 0.7999 (m) REVERT: D 217 SER cc_start: 0.9011 (m) cc_final: 0.8799 (p) REVERT: D 232 ASN cc_start: 0.8498 (t0) cc_final: 0.8215 (t0) REVERT: D 233 PHE cc_start: 0.8606 (OUTLIER) cc_final: 0.8075 (m-10) REVERT: D 246 THR cc_start: 0.6747 (OUTLIER) cc_final: 0.6443 (p) REVERT: D 270 ILE cc_start: 0.8885 (OUTLIER) cc_final: 0.8629 (pt) REVERT: D 295 PHE cc_start: 0.8360 (t80) cc_final: 0.8039 (t80) REVERT: D 325 TYR cc_start: 0.8880 (m-80) cc_final: 0.8600 (m-80) REVERT: D 342 ASN cc_start: 0.8594 (t0) cc_final: 0.8287 (t0) REVERT: D 353 GLU cc_start: 0.7800 (mp0) cc_final: 0.7595 (mp0) REVERT: D 367 GLU cc_start: 0.7030 (mp0) cc_final: 0.5811 (mp0) REVERT: D 390 THR cc_start: 0.3712 (OUTLIER) cc_final: 0.3464 (t) REVERT: D 405 LEU cc_start: 0.7181 (OUTLIER) cc_final: 0.6426 (mt) REVERT: D 442 GLU cc_start: 0.7727 (tm-30) cc_final: 0.7354 (tm-30) REVERT: D 515 PHE cc_start: 0.8609 (p90) cc_final: 0.8326 (p90) REVERT: D 521 ASN cc_start: 0.9171 (t0) cc_final: 0.8884 (t0) REVERT: E 22 LYS cc_start: 0.8789 (mttp) cc_final: 0.8587 (mtmm) REVERT: E 35 ASP cc_start: 0.8167 (t0) cc_final: 0.7859 (t0) REVERT: E 42 MET cc_start: 0.8140 (pmm) cc_final: 0.7847 (pmm) REVERT: E 44 ARG cc_start: 0.7939 (mmm-85) cc_final: 0.7703 (ttm-80) REVERT: E 49 THR cc_start: 0.9071 (p) cc_final: 0.8841 (p) REVERT: E 89 ASN cc_start: 0.8841 (p0) cc_final: 0.8593 (p0) REVERT: E 104 LEU cc_start: 0.7138 (OUTLIER) cc_final: 0.6926 (tt) REVERT: E 109 ASN cc_start: 0.8979 (t0) cc_final: 0.8686 (m-40) REVERT: E 123 GLN cc_start: 0.8785 (mt0) cc_final: 0.8454 (mt0) REVERT: E 142 VAL cc_start: 0.8392 (OUTLIER) cc_final: 0.7495 (t) REVERT: E 192 VAL cc_start: 0.7892 (OUTLIER) cc_final: 0.7637 (m) REVERT: E 200 GLN cc_start: 0.8995 (OUTLIER) cc_final: 0.8416 (tm-30) REVERT: E 225 LEU cc_start: 0.8783 (tp) cc_final: 0.8536 (tt) REVERT: E 232 ASN cc_start: 0.8524 (t0) cc_final: 0.8103 (t0) REVERT: E 236 GLU cc_start: 0.6061 (pp20) cc_final: 0.5824 (pp20) REVERT: E 246 THR cc_start: 0.6450 (OUTLIER) cc_final: 0.6037 (p) REVERT: E 261 ILE cc_start: 0.9431 (pt) cc_final: 0.9111 (pt) REVERT: E 283 LEU cc_start: 0.8514 (mm) cc_final: 0.8024 (mt) REVERT: E 295 PHE cc_start: 0.8199 (t80) cc_final: 0.7985 (t80) REVERT: E 318 GLU cc_start: 0.7974 (tm-30) cc_final: 0.7627 (tm-30) REVERT: E 337 ASN cc_start: 0.7499 (p0) cc_final: 0.7111 (p0) REVERT: E 383 LEU cc_start: 0.6382 (OUTLIER) cc_final: 0.6171 (tt) REVERT: E 390 THR cc_start: 0.4412 (OUTLIER) cc_final: 0.4188 (t) REVERT: E 405 LEU cc_start: 0.7985 (OUTLIER) cc_final: 0.7489 (mt) REVERT: E 515 PHE cc_start: 0.8562 (p90) cc_final: 0.8241 (p90) REVERT: E 547 HIS cc_start: 0.8398 (m-70) cc_final: 0.8187 (m90) REVERT: E 584 LEU cc_start: 0.6464 (OUTLIER) cc_final: 0.6158 (pt) REVERT: F 17 CYS cc_start: 0.9209 (m) cc_final: 0.8973 (m) REVERT: F 44 ARG cc_start: 0.7981 (mmm-85) cc_final: 0.7776 (ttm-80) REVERT: F 49 THR cc_start: 0.8834 (p) cc_final: 0.8627 (p) REVERT: F 80 ASN cc_start: 0.7709 (m110) cc_final: 0.7047 (m-40) REVERT: F 89 ASN cc_start: 0.8788 (p0) cc_final: 0.8484 (p0) REVERT: F 102 LEU cc_start: 0.8178 (OUTLIER) cc_final: 0.7917 (tp) REVERT: F 104 LEU cc_start: 0.7156 (OUTLIER) cc_final: 0.6808 (tt) REVERT: F 115 GLU cc_start: 0.7556 (tm-30) cc_final: 0.7186 (tm-30) REVERT: F 150 LEU cc_start: 0.8784 (OUTLIER) cc_final: 0.8424 (mt) REVERT: F 163 ASP cc_start: 0.8809 (t70) cc_final: 0.8571 (t70) REVERT: F 169 GLN cc_start: 0.7159 (mp10) cc_final: 0.6766 (mp-120) REVERT: F 178 GLU cc_start: 0.7853 (pt0) cc_final: 0.7601 (pt0) REVERT: F 192 VAL cc_start: 0.7968 (OUTLIER) cc_final: 0.7690 (m) REVERT: F 193 ASP cc_start: 0.7707 (OUTLIER) cc_final: 0.7460 (p0) REVERT: F 200 GLN cc_start: 0.9126 (OUTLIER) cc_final: 0.8394 (tm-30) REVERT: F 202 ASP cc_start: 0.7782 (t70) cc_final: 0.7450 (t70) REVERT: F 217 SER cc_start: 0.8783 (m) cc_final: 0.8555 (p) REVERT: F 232 ASN cc_start: 0.8475 (t0) cc_final: 0.8079 (t0) REVERT: F 236 GLU cc_start: 0.6090 (pp20) cc_final: 0.5853 (pp20) REVERT: F 250 LEU cc_start: 0.8660 (mt) cc_final: 0.8419 (tp) REVERT: F 284 VAL cc_start: 0.8883 (OUTLIER) cc_final: 0.8590 (t) REVERT: F 364 VAL cc_start: 0.7089 (OUTLIER) cc_final: 0.6878 (p) REVERT: F 517 CYS cc_start: 0.5703 (t) cc_final: 0.5376 (t) REVERT: F 555 CYS cc_start: 0.4410 (OUTLIER) cc_final: 0.3956 (p) REVERT: G 36 ASN cc_start: 0.8384 (t0) cc_final: 0.7980 (t0) REVERT: G 44 ARG cc_start: 0.8206 (mmm-85) cc_final: 0.7882 (ttm-80) REVERT: G 49 THR cc_start: 0.9068 (p) cc_final: 0.8852 (p) REVERT: G 65 ASP cc_start: 0.7882 (t70) cc_final: 0.7579 (t0) REVERT: G 66 GLU cc_start: 0.7449 (OUTLIER) cc_final: 0.7048 (pm20) REVERT: G 89 ASN cc_start: 0.8850 (p0) cc_final: 0.8631 (p0) REVERT: G 109 ASN cc_start: 0.8753 (t0) cc_final: 0.8267 (t0) REVERT: G 111 LYS cc_start: 0.8659 (mmtm) cc_final: 0.8411 (mttp) REVERT: G 157 GLU cc_start: 0.7448 (mp0) cc_final: 0.7036 (mp0) REVERT: G 193 ASP cc_start: 0.7948 (OUTLIER) cc_final: 0.7525 (p0) REVERT: G 236 GLU cc_start: 0.6316 (pp20) cc_final: 0.6018 (pp20) REVERT: G 246 THR cc_start: 0.6574 (OUTLIER) cc_final: 0.5903 (p) REVERT: G 258 VAL cc_start: 0.8888 (t) cc_final: 0.8666 (m) REVERT: G 284 VAL cc_start: 0.9035 (OUTLIER) cc_final: 0.8801 (t) REVERT: G 287 ASP cc_start: 0.7578 (p0) cc_final: 0.7351 (p0) REVERT: G 335 ASP cc_start: 0.7911 (t0) cc_final: 0.7709 (t0) REVERT: G 337 ASN cc_start: 0.7552 (p0) cc_final: 0.7329 (p0) REVERT: G 342 ASN cc_start: 0.8995 (t0) cc_final: 0.8668 (t0) REVERT: G 405 LEU cc_start: 0.7722 (OUTLIER) cc_final: 0.7286 (mt) REVERT: G 442 GLU cc_start: 0.7710 (tm-30) cc_final: 0.7356 (tm-30) REVERT: G 521 ASN cc_start: 0.8995 (t0) cc_final: 0.8669 (t0) REVERT: H 48 LEU cc_start: 0.9147 (OUTLIER) cc_final: 0.8946 (pp) REVERT: H 49 THR cc_start: 0.8912 (p) cc_final: 0.8640 (p) REVERT: H 50 TYR cc_start: 0.8614 (m-10) cc_final: 0.8230 (m-10) REVERT: H 52 ASN cc_start: 0.8567 (OUTLIER) cc_final: 0.8086 (p0) REVERT: H 66 GLU cc_start: 0.7649 (OUTLIER) cc_final: 0.7393 (pm20) REVERT: H 83 ILE cc_start: 0.9090 (mp) cc_final: 0.8800 (mt) REVERT: H 98 ILE cc_start: 0.9318 (tt) cc_final: 0.9081 (tt) REVERT: H 118 ARG cc_start: 0.8193 (ttp-170) cc_final: 0.7821 (ttt180) REVERT: H 158 LEU cc_start: 0.8628 (tp) cc_final: 0.8344 (tp) REVERT: H 179 LEU cc_start: 0.8533 (OUTLIER) cc_final: 0.8234 (tt) REVERT: H 180 LEU cc_start: 0.8935 (OUTLIER) cc_final: 0.8638 (tp) REVERT: H 186 THR cc_start: 0.9303 (p) cc_final: 0.9055 (t) REVERT: H 200 GLN cc_start: 0.9182 (OUTLIER) cc_final: 0.8946 (tm-30) REVERT: H 233 PHE cc_start: 0.8476 (OUTLIER) cc_final: 0.7678 (m-10) REVERT: H 261 ILE cc_start: 0.9172 (pt) cc_final: 0.8914 (pt) REVERT: H 270 ILE cc_start: 0.8871 (OUTLIER) cc_final: 0.8671 (pt) REVERT: H 342 ASN cc_start: 0.8840 (t0) cc_final: 0.8462 (t0) REVERT: H 383 LEU cc_start: 0.6375 (OUTLIER) cc_final: 0.5937 (tt) REVERT: H 405 LEU cc_start: 0.6974 (OUTLIER) cc_final: 0.6619 (mt) REVERT: H 410 GLU cc_start: 0.7477 (pt0) cc_final: 0.7070 (pt0) REVERT: H 544 PHE cc_start: 0.8902 (m-10) cc_final: 0.8671 (m-10) REVERT: H 570 SER cc_start: 0.9337 (m) cc_final: 0.9090 (p) REVERT: H 575 ARG cc_start: 0.8717 (ttm170) cc_final: 0.8499 (ttp-110) REVERT: I 27 GLU cc_start: 0.7447 (pt0) cc_final: 0.7176 (pt0) REVERT: I 35 ASP cc_start: 0.8331 (t0) cc_final: 0.8110 (t0) REVERT: I 42 MET cc_start: 0.8209 (pmm) cc_final: 0.7905 (pmm) REVERT: I 44 ARG cc_start: 0.8128 (mmm-85) cc_final: 0.7906 (ttm-80) REVERT: I 52 ASN cc_start: 0.8384 (OUTLIER) cc_final: 0.7632 (p0) REVERT: I 66 GLU cc_start: 0.7703 (OUTLIER) cc_final: 0.7293 (pm20) REVERT: I 83 ILE cc_start: 0.9050 (mp) cc_final: 0.8825 (mt) REVERT: I 109 ASN cc_start: 0.8809 (t0) cc_final: 0.8503 (t0) REVERT: I 118 ARG cc_start: 0.8066 (ttp-170) cc_final: 0.7715 (ttt180) REVERT: I 172 MET cc_start: 0.7965 (tmm) cc_final: 0.7390 (tmm) REVERT: I 176 LEU cc_start: 0.9340 (mt) cc_final: 0.9000 (mt) REVERT: I 178 GLU cc_start: 0.7911 (pt0) cc_final: 0.7616 (pt0) REVERT: I 179 LEU cc_start: 0.8588 (OUTLIER) cc_final: 0.8385 (tt) REVERT: I 180 LEU cc_start: 0.9099 (OUTLIER) cc_final: 0.8891 (tm) REVERT: I 200 GLN cc_start: 0.9074 (OUTLIER) cc_final: 0.8210 (tm-30) REVERT: I 217 SER cc_start: 0.8962 (m) cc_final: 0.8687 (p) REVERT: I 232 ASN cc_start: 0.8677 (t0) cc_final: 0.8195 (t0) REVERT: I 243 ASN cc_start: 0.4903 (OUTLIER) cc_final: 0.4565 (m110) REVERT: I 246 THR cc_start: 0.6595 (OUTLIER) cc_final: 0.6204 (p) REVERT: I 289 SER cc_start: 0.8459 (p) cc_final: 0.8210 (p) REVERT: I 335 ASP cc_start: 0.7617 (t0) cc_final: 0.7140 (t0) REVERT: I 342 ASN cc_start: 0.8892 (t0) cc_final: 0.8657 (t0) REVERT: I 383 LEU cc_start: 0.6031 (OUTLIER) cc_final: 0.5694 (tt) REVERT: I 405 LEU cc_start: 0.7319 (OUTLIER) cc_final: 0.6813 (mt) REVERT: I 555 CYS cc_start: 0.5512 (OUTLIER) cc_final: 0.5100 (p) REVERT: J 17 CYS cc_start: 0.9001 (m) cc_final: 0.8769 (m) REVERT: J 27 GLU cc_start: 0.7153 (pt0) cc_final: 0.6911 (pt0) REVERT: J 52 ASN cc_start: 0.8543 (OUTLIER) cc_final: 0.8131 (p0) REVERT: J 66 GLU cc_start: 0.7428 (OUTLIER) cc_final: 0.6983 (pm20) REVERT: J 111 LYS cc_start: 0.8734 (mmtm) cc_final: 0.8469 (mmtp) REVERT: J 115 GLU cc_start: 0.7561 (tm-30) cc_final: 0.7255 (tm-30) REVERT: J 150 LEU cc_start: 0.9287 (OUTLIER) cc_final: 0.9043 (mp) REVERT: J 157 GLU cc_start: 0.7572 (mp0) cc_final: 0.7183 (mp0) REVERT: J 180 LEU cc_start: 0.9092 (OUTLIER) cc_final: 0.8864 (tm) REVERT: J 200 GLN cc_start: 0.9100 (OUTLIER) cc_final: 0.8847 (tm-30) REVERT: J 217 SER cc_start: 0.8963 (m) cc_final: 0.8749 (p) REVERT: J 232 ASN cc_start: 0.8539 (t0) cc_final: 0.8160 (t0) REVERT: J 246 THR cc_start: 0.7160 (OUTLIER) cc_final: 0.6890 (m) REVERT: J 284 VAL cc_start: 0.8856 (OUTLIER) cc_final: 0.8532 (m) REVERT: J 335 ASP cc_start: 0.7801 (t0) cc_final: 0.7410 (t0) REVERT: J 405 LEU cc_start: 0.7081 (OUTLIER) cc_final: 0.6529 (mt) REVERT: J 517 CYS cc_start: 0.5820 (t) cc_final: 0.5526 (t) REVERT: J 555 CYS cc_start: 0.5407 (OUTLIER) cc_final: 0.5112 (p) REVERT: K 44 ARG cc_start: 0.7973 (mmm-85) cc_final: 0.7606 (ttm-80) REVERT: K 98 ILE cc_start: 0.9220 (tt) cc_final: 0.8966 (tt) REVERT: K 115 GLU cc_start: 0.7468 (tm-30) cc_final: 0.7095 (tm-30) REVERT: K 129 ILE cc_start: 0.8958 (OUTLIER) cc_final: 0.8348 (mm) REVERT: K 157 GLU cc_start: 0.7510 (mp0) cc_final: 0.7065 (mp0) REVERT: K 158 LEU cc_start: 0.8447 (tp) cc_final: 0.8200 (tp) REVERT: K 200 GLN cc_start: 0.9011 (OUTLIER) cc_final: 0.7934 (tm-30) REVERT: K 202 ASP cc_start: 0.7398 (t70) cc_final: 0.7135 (t70) REVERT: K 217 SER cc_start: 0.8689 (m) cc_final: 0.8398 (p) REVERT: K 232 ASN cc_start: 0.8588 (t0) cc_final: 0.8320 (t0) REVERT: K 236 GLU cc_start: 0.6524 (pp20) cc_final: 0.5508 (pp20) REVERT: K 287 ASP cc_start: 0.7371 (p0) cc_final: 0.7146 (p0) REVERT: K 289 SER cc_start: 0.8547 (p) cc_final: 0.8342 (p) REVERT: K 321 VAL cc_start: 0.9042 (m) cc_final: 0.8791 (t) REVERT: K 335 ASP cc_start: 0.7770 (t0) cc_final: 0.7398 (t0) REVERT: K 342 ASN cc_start: 0.9099 (t0) cc_final: 0.8893 (t0) REVERT: K 405 LEU cc_start: 0.7563 (OUTLIER) cc_final: 0.7092 (mt) REVERT: K 521 ASN cc_start: 0.8933 (t0) cc_final: 0.8611 (t0) REVERT: K 547 HIS cc_start: 0.8642 (m-70) cc_final: 0.8413 (m90) REVERT: L 44 ARG cc_start: 0.7771 (mmm-85) cc_final: 0.7537 (ttm-80) REVERT: L 48 LEU cc_start: 0.9087 (OUTLIER) cc_final: 0.8785 (pp) REVERT: L 49 THR cc_start: 0.8793 (p) cc_final: 0.8449 (p) REVERT: L 52 ASN cc_start: 0.8550 (OUTLIER) cc_final: 0.8088 (p0) REVERT: L 65 ASP cc_start: 0.8068 (t70) cc_final: 0.7804 (t0) REVERT: L 66 GLU cc_start: 0.7390 (OUTLIER) cc_final: 0.7078 (pm20) REVERT: L 118 ARG cc_start: 0.8085 (ttp-170) cc_final: 0.7521 (ttt180) REVERT: L 144 ILE cc_start: 0.8379 (OUTLIER) cc_final: 0.8177 (pt) REVERT: L 179 LEU cc_start: 0.8545 (OUTLIER) cc_final: 0.8280 (tt) REVERT: L 180 LEU cc_start: 0.9105 (OUTLIER) cc_final: 0.8870 (tm) REVERT: L 200 GLN cc_start: 0.9152 (OUTLIER) cc_final: 0.8661 (tm-30) REVERT: L 217 SER cc_start: 0.8983 (m) cc_final: 0.8649 (p) REVERT: L 232 ASN cc_start: 0.8569 (t0) cc_final: 0.8229 (t0) REVERT: L 233 PHE cc_start: 0.8639 (OUTLIER) cc_final: 0.7747 (m-10) REVERT: L 270 ILE cc_start: 0.8831 (OUTLIER) cc_final: 0.8614 (pt) REVERT: L 342 ASN cc_start: 0.8872 (t0) cc_final: 0.8541 (t0) REVERT: L 383 LEU cc_start: 0.6545 (OUTLIER) cc_final: 0.6236 (tt) REVERT: L 405 LEU cc_start: 0.6944 (OUTLIER) cc_final: 0.6595 (mt) REVERT: L 410 GLU cc_start: 0.7485 (pt0) cc_final: 0.7027 (pt0) REVERT: L 517 CYS cc_start: 0.6111 (t) cc_final: 0.5593 (t) REVERT: L 553 ASP cc_start: 0.7955 (t0) cc_final: 0.7639 (t0) REVERT: L 555 CYS cc_start: 0.5641 (OUTLIER) cc_final: 0.5285 (p) REVERT: M 35 ASP cc_start: 0.8372 (t0) cc_final: 0.8121 (t0) REVERT: M 41 ASP cc_start: 0.7550 (t0) cc_final: 0.7342 (t0) REVERT: M 44 ARG cc_start: 0.8011 (mmm-85) cc_final: 0.7707 (ttm-80) REVERT: M 52 ASN cc_start: 0.8578 (OUTLIER) cc_final: 0.8054 (p0) REVERT: M 65 ASP cc_start: 0.7819 (t70) cc_final: 0.7608 (t0) REVERT: M 66 GLU cc_start: 0.7582 (OUTLIER) cc_final: 0.7197 (pm20) REVERT: M 90 TYR cc_start: 0.8012 (p90) cc_final: 0.7766 (p90) REVERT: M 102 LEU cc_start: 0.8470 (OUTLIER) cc_final: 0.8193 (tp) REVERT: M 147 THR cc_start: 0.8660 (m) cc_final: 0.8356 (m) REVERT: M 157 GLU cc_start: 0.7562 (mp0) cc_final: 0.7315 (mp0) REVERT: M 169 GLN cc_start: 0.7073 (mp10) cc_final: 0.6470 (mp10) REVERT: M 172 MET cc_start: 0.7906 (tmm) cc_final: 0.7692 (tmm) REVERT: M 178 GLU cc_start: 0.7729 (pt0) cc_final: 0.7474 (pt0) REVERT: M 200 GLN cc_start: 0.9136 (OUTLIER) cc_final: 0.8902 (tm-30) REVERT: M 217 SER cc_start: 0.8963 (m) cc_final: 0.8724 (p) REVERT: M 232 ASN cc_start: 0.8603 (t0) cc_final: 0.8264 (t0) REVERT: M 246 THR cc_start: 0.6612 (OUTLIER) cc_final: 0.6229 (p) REVERT: M 312 LYS cc_start: 0.8230 (ttmt) cc_final: 0.7761 (ttpp) REVERT: M 342 ASN cc_start: 0.8852 (t0) cc_final: 0.8622 (t0) REVERT: M 383 LEU cc_start: 0.5865 (OUTLIER) cc_final: 0.5549 (tt) REVERT: M 405 LEU cc_start: 0.6933 (OUTLIER) cc_final: 0.6485 (mt) REVERT: M 517 CYS cc_start: 0.6242 (t) cc_final: 0.5780 (t) REVERT: M 547 HIS cc_start: 0.8372 (m-70) cc_final: 0.8111 (m90) REVERT: M 555 CYS cc_start: 0.5879 (OUTLIER) cc_final: 0.5442 (p) REVERT: N 17 CYS cc_start: 0.8967 (m) cc_final: 0.8763 (m) REVERT: N 35 ASP cc_start: 0.8067 (t0) cc_final: 0.7861 (t0) REVERT: N 44 ARG cc_start: 0.8026 (mmm-85) cc_final: 0.7736 (ttm-80) REVERT: N 52 ASN cc_start: 0.8548 (OUTLIER) cc_final: 0.8103 (p0) REVERT: N 60 GLN cc_start: 0.8618 (mm110) cc_final: 0.8232 (mm110) REVERT: N 66 GLU cc_start: 0.7413 (OUTLIER) cc_final: 0.7000 (pm20) REVERT: N 80 ASN cc_start: 0.7608 (m110) cc_final: 0.7142 (m-40) REVERT: N 102 LEU cc_start: 0.7882 (OUTLIER) cc_final: 0.7602 (tp) REVERT: N 122 LEU cc_start: 0.9035 (OUTLIER) cc_final: 0.8815 (mt) REVERT: N 145 ASN cc_start: 0.8404 (p0) cc_final: 0.8144 (p0) REVERT: N 157 GLU cc_start: 0.7628 (mp0) cc_final: 0.7156 (mp0) REVERT: N 160 ASP cc_start: 0.7807 (t0) cc_final: 0.7511 (t0) REVERT: N 171 ARG cc_start: 0.7834 (ttm-80) cc_final: 0.7524 (ttp-110) REVERT: N 180 LEU cc_start: 0.9191 (OUTLIER) cc_final: 0.8920 (tm) REVERT: N 200 GLN cc_start: 0.9159 (OUTLIER) cc_final: 0.8858 (tm-30) REVERT: N 217 SER cc_start: 0.9034 (m) cc_final: 0.8704 (p) REVERT: N 232 ASN cc_start: 0.8306 (t0) cc_final: 0.7965 (t0) REVERT: N 233 PHE cc_start: 0.8459 (OUTLIER) cc_final: 0.7628 (m-10) REVERT: N 234 LYS cc_start: 0.8646 (OUTLIER) cc_final: 0.8409 (mtmm) REVERT: N 284 VAL cc_start: 0.8854 (OUTLIER) cc_final: 0.8575 (m) REVERT: N 301 MET cc_start: 0.7621 (tpt) cc_final: 0.7381 (tpt) REVERT: N 333 CYS cc_start: 0.6098 (t) cc_final: 0.5675 (t) REVERT: N 405 LEU cc_start: 0.6979 (OUTLIER) cc_final: 0.6490 (mt) REVERT: N 500 ASP cc_start: 0.7831 (t0) cc_final: 0.7512 (t70) REVERT: N 517 CYS cc_start: 0.5726 (t) cc_final: 0.5508 (t) REVERT: N 555 CYS cc_start: 0.5562 (OUTLIER) cc_final: 0.5298 (p) REVERT: O 40 VAL cc_start: 0.9098 (p) cc_final: 0.8800 (m) REVERT: O 48 LEU cc_start: 0.8695 (OUTLIER) cc_final: 0.8375 (pp) REVERT: O 60 GLN cc_start: 0.8713 (mm110) cc_final: 0.8418 (mm-40) REVERT: O 65 ASP cc_start: 0.7471 (t70) cc_final: 0.7179 (t0) REVERT: O 66 GLU cc_start: 0.7638 (OUTLIER) cc_final: 0.7173 (pm20) REVERT: O 157 GLU cc_start: 0.7530 (mp0) cc_final: 0.7188 (mp0) REVERT: O 164 ARG cc_start: 0.7969 (mmt90) cc_final: 0.7590 (mmt90) REVERT: O 169 GLN cc_start: 0.6975 (mp10) cc_final: 0.6059 (mp10) REVERT: O 172 MET cc_start: 0.7525 (tmm) cc_final: 0.6939 (tmm) REVERT: O 179 LEU cc_start: 0.8732 (OUTLIER) cc_final: 0.8488 (tp) REVERT: O 180 LEU cc_start: 0.9018 (OUTLIER) cc_final: 0.8774 (tm) REVERT: O 193 ASP cc_start: 0.8008 (OUTLIER) cc_final: 0.7671 (p0) REVERT: O 200 GLN cc_start: 0.9114 (OUTLIER) cc_final: 0.8625 (tm-30) REVERT: O 232 ASN cc_start: 0.8396 (t0) cc_final: 0.8168 (t0) REVERT: O 287 ASP cc_start: 0.7356 (p0) cc_final: 0.6953 (p0) REVERT: O 312 LYS cc_start: 0.8323 (ttmt) cc_final: 0.7976 (tttt) REVERT: O 342 ASN cc_start: 0.8672 (t0) cc_final: 0.8267 (t0) REVERT: O 346 ASN cc_start: 0.9029 (p0) cc_final: 0.8700 (p0) REVERT: O 353 GLU cc_start: 0.8046 (mp0) cc_final: 0.7460 (mp0) REVERT: O 378 LEU cc_start: 0.6336 (OUTLIER) cc_final: 0.6016 (pp) REVERT: O 405 LEU cc_start: 0.7831 (OUTLIER) cc_final: 0.7335 (mt) REVERT: O 442 GLU cc_start: 0.8155 (tm-30) cc_final: 0.7931 (tm-30) REVERT: O 515 PHE cc_start: 0.8628 (p90) cc_final: 0.8241 (p90) REVERT: O 517 CYS cc_start: 0.5333 (t) cc_final: 0.5064 (t) REVERT: O 555 CYS cc_start: 0.4975 (OUTLIER) cc_final: 0.4644 (p) REVERT: O 558 SER cc_start: 0.9087 (m) cc_final: 0.8565 (p) REVERT: P 44 ARG cc_start: 0.7844 (mmm-85) cc_final: 0.7377 (ttm-80) REVERT: P 48 LEU cc_start: 0.8973 (OUTLIER) cc_final: 0.8559 (pp) REVERT: P 52 ASN cc_start: 0.8413 (OUTLIER) cc_final: 0.8041 (p0) REVERT: P 104 LEU cc_start: 0.8035 (OUTLIER) cc_final: 0.7716 (tt) REVERT: P 115 GLU cc_start: 0.7824 (tm-30) cc_final: 0.7607 (tm-30) REVERT: P 179 LEU cc_start: 0.8576 (OUTLIER) cc_final: 0.8326 (tt) REVERT: P 180 LEU cc_start: 0.8835 (OUTLIER) cc_final: 0.8373 (tp) REVERT: P 193 ASP cc_start: 0.8137 (OUTLIER) cc_final: 0.7914 (p0) REVERT: P 200 GLN cc_start: 0.9012 (OUTLIER) cc_final: 0.8459 (tm-30) REVERT: P 217 SER cc_start: 0.9023 (m) cc_final: 0.8653 (p) REVERT: P 232 ASN cc_start: 0.8596 (t0) cc_final: 0.8295 (t0) REVERT: P 233 PHE cc_start: 0.8582 (OUTLIER) cc_final: 0.8016 (m-10) REVERT: P 236 GLU cc_start: 0.6184 (pp20) cc_final: 0.5290 (pp20) REVERT: P 270 ILE cc_start: 0.8833 (OUTLIER) cc_final: 0.8527 (pt) REVERT: P 322 LYS cc_start: 0.8606 (tmtp) cc_final: 0.8268 (tptp) REVERT: P 342 ASN cc_start: 0.8625 (t0) cc_final: 0.8323 (t0) REVERT: P 383 LEU cc_start: 0.6784 (OUTLIER) cc_final: 0.6499 (tt) REVERT: P 405 LEU cc_start: 0.6818 (OUTLIER) cc_final: 0.6449 (mt) REVERT: P 517 CYS cc_start: 0.5409 (t) cc_final: 0.4797 (t) REVERT: P 555 CYS cc_start: 0.6192 (OUTLIER) cc_final: 0.5652 (p) REVERT: P 570 SER cc_start: 0.9005 (m) cc_final: 0.8724 (p) REVERT: P 571 LEU cc_start: 0.9026 (OUTLIER) cc_final: 0.8580 (mm) outliers start: 1004 outliers final: 370 residues processed: 3001 average time/residue: 0.5657 time to fit residues: 2989.9568 Evaluate side-chains 2453 residues out of total 7648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 512 poor density : 1941 time to evaluate : 5.865 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 VAL Chi-restraints excluded: chain A residue 48 LEU Chi-restraints excluded: chain A residue 52 ASN Chi-restraints excluded: chain A residue 66 GLU Chi-restraints excluded: chain A residue 70 ILE Chi-restraints excluded: chain A residue 84 LEU Chi-restraints excluded: chain A residue 102 LEU Chi-restraints excluded: chain A residue 124 VAL Chi-restraints excluded: chain A residue 133 VAL Chi-restraints excluded: chain A residue 142 VAL Chi-restraints excluded: chain A residue 165 LEU Chi-restraints excluded: chain A residue 200 GLN Chi-restraints excluded: chain A residue 209 LEU Chi-restraints excluded: chain A residue 244 VAL Chi-restraints excluded: chain A residue 246 THR Chi-restraints excluded: chain A residue 257 ARG Chi-restraints excluded: chain A residue 270 ILE Chi-restraints excluded: chain A residue 309 LEU Chi-restraints excluded: chain A residue 336 LEU Chi-restraints excluded: chain A residue 338 SER Chi-restraints excluded: chain A residue 364 VAL Chi-restraints excluded: chain A residue 378 LEU Chi-restraints excluded: chain A residue 380 CYS Chi-restraints excluded: chain A residue 405 LEU Chi-restraints excluded: chain A residue 550 LEU Chi-restraints excluded: chain A residue 551 ILE Chi-restraints excluded: chain A residue 555 CYS Chi-restraints excluded: chain A residue 561 VAL Chi-restraints excluded: chain A residue 584 LEU Chi-restraints excluded: chain B residue 48 LEU Chi-restraints excluded: chain B residue 52 ASN Chi-restraints excluded: chain B residue 70 ILE Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 102 LEU Chi-restraints excluded: chain B residue 124 VAL Chi-restraints excluded: chain B residue 130 THR Chi-restraints excluded: chain B residue 133 VAL Chi-restraints excluded: chain B residue 142 VAL Chi-restraints excluded: chain B residue 180 LEU Chi-restraints excluded: chain B residue 189 THR Chi-restraints excluded: chain B residue 192 VAL Chi-restraints excluded: chain B residue 193 ASP Chi-restraints excluded: chain B residue 200 GLN Chi-restraints excluded: chain B residue 209 LEU Chi-restraints excluded: chain B residue 244 VAL Chi-restraints excluded: chain B residue 246 THR Chi-restraints excluded: chain B residue 270 ILE Chi-restraints excluded: chain B residue 309 LEU Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain B residue 338 SER Chi-restraints excluded: chain B residue 364 VAL Chi-restraints excluded: chain B residue 378 LEU Chi-restraints excluded: chain B residue 380 CYS Chi-restraints excluded: chain B residue 405 LEU Chi-restraints excluded: chain B residue 550 LEU Chi-restraints excluded: chain B residue 551 ILE Chi-restraints excluded: chain B residue 555 CYS Chi-restraints excluded: chain B residue 584 LEU Chi-restraints excluded: chain C residue 28 VAL Chi-restraints excluded: chain C residue 48 LEU Chi-restraints excluded: chain C residue 52 ASN Chi-restraints excluded: chain C residue 70 ILE Chi-restraints excluded: chain C residue 84 LEU Chi-restraints excluded: chain C residue 124 VAL Chi-restraints excluded: chain C residue 130 THR Chi-restraints excluded: chain C residue 133 VAL Chi-restraints excluded: chain C residue 142 VAL Chi-restraints excluded: chain C residue 165 LEU Chi-restraints excluded: chain C residue 180 LEU Chi-restraints excluded: chain C residue 189 THR Chi-restraints excluded: chain C residue 193 ASP Chi-restraints excluded: chain C residue 199 ILE Chi-restraints excluded: chain C residue 209 LEU Chi-restraints excluded: chain C residue 243 ASN Chi-restraints excluded: chain C residue 246 THR Chi-restraints excluded: chain C residue 257 ARG Chi-restraints excluded: chain C residue 270 ILE Chi-restraints excluded: chain C residue 284 VAL Chi-restraints excluded: chain C residue 309 LEU Chi-restraints excluded: chain C residue 336 LEU Chi-restraints excluded: chain C residue 338 SER Chi-restraints excluded: chain C residue 364 VAL Chi-restraints excluded: chain C residue 378 LEU Chi-restraints excluded: chain C residue 380 CYS Chi-restraints excluded: chain C residue 405 LEU Chi-restraints excluded: chain C residue 490 PHE Chi-restraints excluded: chain C residue 495 VAL Chi-restraints excluded: chain C residue 496 CYS Chi-restraints excluded: chain C residue 497 VAL Chi-restraints excluded: chain C residue 550 LEU Chi-restraints excluded: chain C residue 551 ILE Chi-restraints excluded: chain C residue 555 CYS Chi-restraints excluded: chain C residue 561 VAL Chi-restraints excluded: chain C residue 571 LEU Chi-restraints excluded: chain C residue 584 LEU Chi-restraints excluded: chain D residue 28 VAL Chi-restraints excluded: chain D residue 48 LEU Chi-restraints excluded: chain D residue 52 ASN Chi-restraints excluded: chain D residue 70 ILE Chi-restraints excluded: chain D residue 84 LEU Chi-restraints excluded: chain D residue 124 VAL Chi-restraints excluded: chain D residue 130 THR Chi-restraints excluded: chain D residue 133 VAL Chi-restraints excluded: chain D residue 142 VAL Chi-restraints excluded: chain D residue 144 ILE Chi-restraints excluded: chain D residue 192 VAL Chi-restraints excluded: chain D residue 199 ILE Chi-restraints excluded: chain D residue 209 LEU Chi-restraints excluded: chain D residue 233 PHE Chi-restraints excluded: chain D residue 244 VAL Chi-restraints excluded: chain D residue 246 THR Chi-restraints excluded: chain D residue 257 ARG Chi-restraints excluded: chain D residue 270 ILE Chi-restraints excluded: chain D residue 309 LEU Chi-restraints excluded: chain D residue 329 THR Chi-restraints excluded: chain D residue 338 SER Chi-restraints excluded: chain D residue 364 VAL Chi-restraints excluded: chain D residue 380 CYS Chi-restraints excluded: chain D residue 390 THR Chi-restraints excluded: chain D residue 405 LEU Chi-restraints excluded: chain D residue 495 VAL Chi-restraints excluded: chain D residue 550 LEU Chi-restraints excluded: chain D residue 551 ILE Chi-restraints excluded: chain D residue 561 VAL Chi-restraints excluded: chain D residue 584 LEU Chi-restraints excluded: chain E residue 28 VAL Chi-restraints excluded: chain E residue 48 LEU Chi-restraints excluded: chain E residue 52 ASN Chi-restraints excluded: chain E residue 70 ILE Chi-restraints excluded: chain E residue 84 LEU Chi-restraints excluded: chain E residue 104 LEU Chi-restraints excluded: chain E residue 133 VAL Chi-restraints excluded: chain E residue 142 VAL Chi-restraints excluded: chain E residue 192 VAL Chi-restraints excluded: chain E residue 199 ILE Chi-restraints excluded: chain E residue 200 GLN Chi-restraints excluded: chain E residue 233 PHE Chi-restraints excluded: chain E residue 246 THR Chi-restraints excluded: chain E residue 257 ARG Chi-restraints excluded: chain E residue 270 ILE Chi-restraints excluded: chain E residue 309 LEU Chi-restraints excluded: chain E residue 336 LEU Chi-restraints excluded: chain E residue 338 SER Chi-restraints excluded: chain E residue 378 LEU Chi-restraints excluded: chain E residue 380 CYS Chi-restraints excluded: chain E residue 383 LEU Chi-restraints excluded: chain E residue 390 THR Chi-restraints excluded: chain E residue 405 LEU Chi-restraints excluded: chain E residue 497 VAL Chi-restraints excluded: chain E residue 550 LEU Chi-restraints excluded: chain E residue 551 ILE Chi-restraints excluded: chain E residue 555 CYS Chi-restraints excluded: chain E residue 561 VAL Chi-restraints excluded: chain E residue 584 LEU Chi-restraints excluded: chain F residue 48 LEU Chi-restraints excluded: chain F residue 52 ASN Chi-restraints excluded: chain F residue 84 LEU Chi-restraints excluded: chain F residue 102 LEU Chi-restraints excluded: chain F residue 104 LEU Chi-restraints excluded: chain F residue 124 VAL Chi-restraints excluded: chain F residue 130 THR Chi-restraints excluded: chain F residue 133 VAL Chi-restraints excluded: chain F residue 142 VAL Chi-restraints excluded: chain F residue 150 LEU Chi-restraints excluded: chain F residue 189 THR Chi-restraints excluded: chain F residue 192 VAL Chi-restraints excluded: chain F residue 193 ASP Chi-restraints excluded: chain F residue 200 GLN Chi-restraints excluded: chain F residue 209 LEU Chi-restraints excluded: chain F residue 233 PHE Chi-restraints excluded: chain F residue 244 VAL Chi-restraints excluded: chain F residue 257 ARG Chi-restraints excluded: chain F residue 270 ILE Chi-restraints excluded: chain F residue 284 VAL Chi-restraints excluded: chain F residue 309 LEU Chi-restraints excluded: chain F residue 336 LEU Chi-restraints excluded: chain F residue 338 SER Chi-restraints excluded: chain F residue 364 VAL Chi-restraints excluded: chain F residue 378 LEU Chi-restraints excluded: chain F residue 380 CYS Chi-restraints excluded: chain F residue 495 VAL Chi-restraints excluded: chain F residue 550 LEU Chi-restraints excluded: chain F residue 551 ILE Chi-restraints excluded: chain F residue 555 CYS Chi-restraints excluded: chain G residue 28 VAL Chi-restraints excluded: chain G residue 66 GLU Chi-restraints excluded: chain G residue 70 ILE Chi-restraints excluded: chain G residue 84 LEU Chi-restraints excluded: chain G residue 124 VAL Chi-restraints excluded: chain G residue 130 THR Chi-restraints excluded: chain G residue 133 VAL Chi-restraints excluded: chain G residue 142 VAL Chi-restraints excluded: chain G residue 180 LEU Chi-restraints excluded: chain G residue 189 THR Chi-restraints excluded: chain G residue 193 ASP Chi-restraints excluded: chain G residue 199 ILE Chi-restraints excluded: chain G residue 200 GLN Chi-restraints excluded: chain G residue 209 LEU Chi-restraints excluded: chain G residue 246 THR Chi-restraints excluded: chain G residue 257 ARG Chi-restraints excluded: chain G residue 284 VAL Chi-restraints excluded: chain G residue 309 LEU Chi-restraints excluded: chain G residue 336 LEU Chi-restraints excluded: chain G residue 338 SER Chi-restraints excluded: chain G residue 364 VAL Chi-restraints excluded: chain G residue 378 LEU Chi-restraints excluded: chain G residue 380 CYS Chi-restraints excluded: chain G residue 405 LEU Chi-restraints excluded: chain G residue 490 PHE Chi-restraints excluded: chain G residue 495 VAL Chi-restraints excluded: chain G residue 496 CYS Chi-restraints excluded: chain G residue 497 VAL Chi-restraints excluded: chain G residue 550 LEU Chi-restraints excluded: chain G residue 551 ILE Chi-restraints excluded: chain G residue 561 VAL Chi-restraints excluded: chain H residue 28 VAL Chi-restraints excluded: chain H residue 48 LEU Chi-restraints excluded: chain H residue 52 ASN Chi-restraints excluded: chain H residue 66 GLU Chi-restraints excluded: chain H residue 70 ILE Chi-restraints excluded: chain H residue 84 LEU Chi-restraints excluded: chain H residue 102 LEU Chi-restraints excluded: chain H residue 124 VAL Chi-restraints excluded: chain H residue 130 THR Chi-restraints excluded: chain H residue 133 VAL Chi-restraints excluded: chain H residue 142 VAL Chi-restraints excluded: chain H residue 179 LEU Chi-restraints excluded: chain H residue 180 LEU Chi-restraints excluded: chain H residue 189 THR Chi-restraints excluded: chain H residue 199 ILE Chi-restraints excluded: chain H residue 200 GLN Chi-restraints excluded: chain H residue 209 LEU Chi-restraints excluded: chain H residue 233 PHE Chi-restraints excluded: chain H residue 244 VAL Chi-restraints excluded: chain H residue 246 THR Chi-restraints excluded: chain H residue 257 ARG Chi-restraints excluded: chain H residue 270 ILE Chi-restraints excluded: chain H residue 309 LEU Chi-restraints excluded: chain H residue 338 SER Chi-restraints excluded: chain H residue 364 VAL Chi-restraints excluded: chain H residue 378 LEU Chi-restraints excluded: chain H residue 380 CYS Chi-restraints excluded: chain H residue 383 LEU Chi-restraints excluded: chain H residue 390 THR Chi-restraints excluded: chain H residue 405 LEU Chi-restraints excluded: chain H residue 495 VAL Chi-restraints excluded: chain H residue 497 VAL Chi-restraints excluded: chain H residue 550 LEU Chi-restraints excluded: chain H residue 551 ILE Chi-restraints excluded: chain H residue 561 VAL Chi-restraints excluded: chain H residue 584 LEU Chi-restraints excluded: chain I residue 28 VAL Chi-restraints excluded: chain I residue 48 LEU Chi-restraints excluded: chain I residue 52 ASN Chi-restraints excluded: chain I residue 66 GLU Chi-restraints excluded: chain I residue 70 ILE Chi-restraints excluded: chain I residue 84 LEU Chi-restraints excluded: chain I residue 124 VAL Chi-restraints excluded: chain I residue 133 VAL Chi-restraints excluded: chain I residue 179 LEU Chi-restraints excluded: chain I residue 180 LEU Chi-restraints excluded: chain I residue 193 ASP Chi-restraints excluded: chain I residue 199 ILE Chi-restraints excluded: chain I residue 200 GLN Chi-restraints excluded: chain I residue 233 PHE Chi-restraints excluded: chain I residue 243 ASN Chi-restraints excluded: chain I residue 246 THR Chi-restraints excluded: chain I residue 257 ARG Chi-restraints excluded: chain I residue 270 ILE Chi-restraints excluded: chain I residue 309 LEU Chi-restraints excluded: chain I residue 338 SER Chi-restraints excluded: chain I residue 364 VAL Chi-restraints excluded: chain I residue 378 LEU Chi-restraints excluded: chain I residue 380 CYS Chi-restraints excluded: chain I residue 383 LEU Chi-restraints excluded: chain I residue 405 LEU Chi-restraints excluded: chain I residue 495 VAL Chi-restraints excluded: chain I residue 550 LEU Chi-restraints excluded: chain I residue 551 ILE Chi-restraints excluded: chain I residue 555 CYS Chi-restraints excluded: chain I residue 561 VAL Chi-restraints excluded: chain J residue 48 LEU Chi-restraints excluded: chain J residue 52 ASN Chi-restraints excluded: chain J residue 66 GLU Chi-restraints excluded: chain J residue 70 ILE Chi-restraints excluded: chain J residue 84 LEU Chi-restraints excluded: chain J residue 124 VAL Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 133 VAL Chi-restraints excluded: chain J residue 142 VAL Chi-restraints excluded: chain J residue 150 LEU Chi-restraints excluded: chain J residue 180 LEU Chi-restraints excluded: chain J residue 189 THR Chi-restraints excluded: chain J residue 200 GLN Chi-restraints excluded: chain J residue 209 LEU Chi-restraints excluded: chain J residue 233 PHE Chi-restraints excluded: chain J residue 244 VAL Chi-restraints excluded: chain J residue 246 THR Chi-restraints excluded: chain J residue 270 ILE Chi-restraints excluded: chain J residue 284 VAL Chi-restraints excluded: chain J residue 309 LEU Chi-restraints excluded: chain J residue 338 SER Chi-restraints excluded: chain J residue 378 LEU Chi-restraints excluded: chain J residue 380 CYS Chi-restraints excluded: chain J residue 405 LEU Chi-restraints excluded: chain J residue 495 VAL Chi-restraints excluded: chain J residue 550 LEU Chi-restraints excluded: chain J residue 551 ILE Chi-restraints excluded: chain J residue 555 CYS Chi-restraints excluded: chain J residue 584 LEU Chi-restraints excluded: chain K residue 28 VAL Chi-restraints excluded: chain K residue 48 LEU Chi-restraints excluded: chain K residue 70 ILE Chi-restraints excluded: chain K residue 84 LEU Chi-restraints excluded: chain K residue 124 VAL Chi-restraints excluded: chain K residue 129 ILE Chi-restraints excluded: chain K residue 130 THR Chi-restraints excluded: chain K residue 133 VAL Chi-restraints excluded: chain K residue 180 LEU Chi-restraints excluded: chain K residue 189 THR Chi-restraints excluded: chain K residue 193 ASP Chi-restraints excluded: chain K residue 199 ILE Chi-restraints excluded: chain K residue 200 GLN Chi-restraints excluded: chain K residue 209 LEU Chi-restraints excluded: chain K residue 233 PHE Chi-restraints excluded: chain K residue 244 VAL Chi-restraints excluded: chain K residue 246 THR Chi-restraints excluded: chain K residue 257 ARG Chi-restraints excluded: chain K residue 270 ILE Chi-restraints excluded: chain K residue 309 LEU Chi-restraints excluded: chain K residue 336 LEU Chi-restraints excluded: chain K residue 338 SER Chi-restraints excluded: chain K residue 364 VAL Chi-restraints excluded: chain K residue 378 LEU Chi-restraints excluded: chain K residue 380 CYS Chi-restraints excluded: chain K residue 390 THR Chi-restraints excluded: chain K residue 405 LEU Chi-restraints excluded: chain K residue 490 PHE Chi-restraints excluded: chain K residue 495 VAL Chi-restraints excluded: chain K residue 497 VAL Chi-restraints excluded: chain K residue 550 LEU Chi-restraints excluded: chain K residue 551 ILE Chi-restraints excluded: chain K residue 555 CYS Chi-restraints excluded: chain L residue 28 VAL Chi-restraints excluded: chain L residue 48 LEU Chi-restraints excluded: chain L residue 52 ASN Chi-restraints excluded: chain L residue 66 GLU Chi-restraints excluded: chain L residue 70 ILE Chi-restraints excluded: chain L residue 84 LEU Chi-restraints excluded: chain L residue 102 LEU Chi-restraints excluded: chain L residue 124 VAL Chi-restraints excluded: chain L residue 130 THR Chi-restraints excluded: chain L residue 133 VAL Chi-restraints excluded: chain L residue 142 VAL Chi-restraints excluded: chain L residue 144 ILE Chi-restraints excluded: chain L residue 150 LEU Chi-restraints excluded: chain L residue 179 LEU Chi-restraints excluded: chain L residue 180 LEU Chi-restraints excluded: chain L residue 189 THR Chi-restraints excluded: chain L residue 199 ILE Chi-restraints excluded: chain L residue 200 GLN Chi-restraints excluded: chain L residue 209 LEU Chi-restraints excluded: chain L residue 233 PHE Chi-restraints excluded: chain L residue 244 VAL Chi-restraints excluded: chain L residue 246 THR Chi-restraints excluded: chain L residue 257 ARG Chi-restraints excluded: chain L residue 270 ILE Chi-restraints excluded: chain L residue 309 LEU Chi-restraints excluded: chain L residue 338 SER Chi-restraints excluded: chain L residue 364 VAL Chi-restraints excluded: chain L residue 378 LEU Chi-restraints excluded: chain L residue 380 CYS Chi-restraints excluded: chain L residue 383 LEU Chi-restraints excluded: chain L residue 405 LEU Chi-restraints excluded: chain L residue 495 VAL Chi-restraints excluded: chain L residue 497 VAL Chi-restraints excluded: chain L residue 550 LEU Chi-restraints excluded: chain L residue 551 ILE Chi-restraints excluded: chain L residue 555 CYS Chi-restraints excluded: chain L residue 561 VAL Chi-restraints excluded: chain L residue 584 LEU Chi-restraints excluded: chain M residue 28 VAL Chi-restraints excluded: chain M residue 52 ASN Chi-restraints excluded: chain M residue 66 GLU Chi-restraints excluded: chain M residue 70 ILE Chi-restraints excluded: chain M residue 84 LEU Chi-restraints excluded: chain M residue 102 LEU Chi-restraints excluded: chain M residue 165 LEU Chi-restraints excluded: chain M residue 193 ASP Chi-restraints excluded: chain M residue 200 GLN Chi-restraints excluded: chain M residue 209 LEU Chi-restraints excluded: chain M residue 233 PHE Chi-restraints excluded: chain M residue 246 THR Chi-restraints excluded: chain M residue 257 ARG Chi-restraints excluded: chain M residue 270 ILE Chi-restraints excluded: chain M residue 309 LEU Chi-restraints excluded: chain M residue 338 SER Chi-restraints excluded: chain M residue 364 VAL Chi-restraints excluded: chain M residue 378 LEU Chi-restraints excluded: chain M residue 380 CYS Chi-restraints excluded: chain M residue 383 LEU Chi-restraints excluded: chain M residue 405 LEU Chi-restraints excluded: chain M residue 495 VAL Chi-restraints excluded: chain M residue 497 VAL Chi-restraints excluded: chain M residue 550 LEU Chi-restraints excluded: chain M residue 551 ILE Chi-restraints excluded: chain M residue 555 CYS Chi-restraints excluded: chain M residue 561 VAL Chi-restraints excluded: chain N residue 48 LEU Chi-restraints excluded: chain N residue 52 ASN Chi-restraints excluded: chain N residue 66 GLU Chi-restraints excluded: chain N residue 70 ILE Chi-restraints excluded: chain N residue 84 LEU Chi-restraints excluded: chain N residue 102 LEU Chi-restraints excluded: chain N residue 104 LEU Chi-restraints excluded: chain N residue 122 LEU Chi-restraints excluded: chain N residue 124 VAL Chi-restraints excluded: chain N residue 130 THR Chi-restraints excluded: chain N residue 133 VAL Chi-restraints excluded: chain N residue 142 VAL Chi-restraints excluded: chain N residue 180 LEU Chi-restraints excluded: chain N residue 189 THR Chi-restraints excluded: chain N residue 200 GLN Chi-restraints excluded: chain N residue 209 LEU Chi-restraints excluded: chain N residue 219 VAL Chi-restraints excluded: chain N residue 233 PHE Chi-restraints excluded: chain N residue 234 LYS Chi-restraints excluded: chain N residue 244 VAL Chi-restraints excluded: chain N residue 246 THR Chi-restraints excluded: chain N residue 257 ARG Chi-restraints excluded: chain N residue 284 VAL Chi-restraints excluded: chain N residue 309 LEU Chi-restraints excluded: chain N residue 336 LEU Chi-restraints excluded: chain N residue 338 SER Chi-restraints excluded: chain N residue 364 VAL Chi-restraints excluded: chain N residue 378 LEU Chi-restraints excluded: chain N residue 380 CYS Chi-restraints excluded: chain N residue 405 LEU Chi-restraints excluded: chain N residue 495 VAL Chi-restraints excluded: chain N residue 550 LEU Chi-restraints excluded: chain N residue 551 ILE Chi-restraints excluded: chain N residue 555 CYS Chi-restraints excluded: chain O residue 48 LEU Chi-restraints excluded: chain O residue 66 GLU Chi-restraints excluded: chain O residue 70 ILE Chi-restraints excluded: chain O residue 84 LEU Chi-restraints excluded: chain O residue 130 THR Chi-restraints excluded: chain O residue 133 VAL Chi-restraints excluded: chain O residue 142 VAL Chi-restraints excluded: chain O residue 165 LEU Chi-restraints excluded: chain O residue 179 LEU Chi-restraints excluded: chain O residue 180 LEU Chi-restraints excluded: chain O residue 189 THR Chi-restraints excluded: chain O residue 193 ASP Chi-restraints excluded: chain O residue 199 ILE Chi-restraints excluded: chain O residue 200 GLN Chi-restraints excluded: chain O residue 209 LEU Chi-restraints excluded: chain O residue 233 PHE Chi-restraints excluded: chain O residue 244 VAL Chi-restraints excluded: chain O residue 246 THR Chi-restraints excluded: chain O residue 257 ARG Chi-restraints excluded: chain O residue 309 LEU Chi-restraints excluded: chain O residue 329 THR Chi-restraints excluded: chain O residue 336 LEU Chi-restraints excluded: chain O residue 364 VAL Chi-restraints excluded: chain O residue 378 LEU Chi-restraints excluded: chain O residue 380 CYS Chi-restraints excluded: chain O residue 390 THR Chi-restraints excluded: chain O residue 405 LEU Chi-restraints excluded: chain O residue 490 PHE Chi-restraints excluded: chain O residue 495 VAL Chi-restraints excluded: chain O residue 497 VAL Chi-restraints excluded: chain O residue 550 LEU Chi-restraints excluded: chain O residue 555 CYS Chi-restraints excluded: chain O residue 561 VAL Chi-restraints excluded: chain O residue 584 LEU Chi-restraints excluded: chain P residue 28 VAL Chi-restraints excluded: chain P residue 48 LEU Chi-restraints excluded: chain P residue 52 ASN Chi-restraints excluded: chain P residue 70 ILE Chi-restraints excluded: chain P residue 84 LEU Chi-restraints excluded: chain P residue 102 LEU Chi-restraints excluded: chain P residue 104 LEU Chi-restraints excluded: chain P residue 124 VAL Chi-restraints excluded: chain P residue 130 THR Chi-restraints excluded: chain P residue 133 VAL Chi-restraints excluded: chain P residue 142 VAL Chi-restraints excluded: chain P residue 179 LEU Chi-restraints excluded: chain P residue 180 LEU Chi-restraints excluded: chain P residue 189 THR Chi-restraints excluded: chain P residue 193 ASP Chi-restraints excluded: chain P residue 199 ILE Chi-restraints excluded: chain P residue 200 GLN Chi-restraints excluded: chain P residue 209 LEU Chi-restraints excluded: chain P residue 233 PHE Chi-restraints excluded: chain P residue 244 VAL Chi-restraints excluded: chain P residue 257 ARG Chi-restraints excluded: chain P residue 270 ILE Chi-restraints excluded: chain P residue 309 LEU Chi-restraints excluded: chain P residue 329 THR Chi-restraints excluded: chain P residue 338 SER Chi-restraints excluded: chain P residue 364 VAL Chi-restraints excluded: chain P residue 378 LEU Chi-restraints excluded: chain P residue 380 CYS Chi-restraints excluded: chain P residue 383 LEU Chi-restraints excluded: chain P residue 390 THR Chi-restraints excluded: chain P residue 405 LEU Chi-restraints excluded: chain P residue 497 VAL Chi-restraints excluded: chain P residue 550 LEU Chi-restraints excluded: chain P residue 555 CYS Chi-restraints excluded: chain P residue 561 VAL Chi-restraints excluded: chain P residue 571 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 864 random chunks: chunk 729 optimal weight: 2.9990 chunk 654 optimal weight: 0.9980 chunk 363 optimal weight: 6.9990 chunk 223 optimal weight: 1.9990 chunk 441 optimal weight: 4.9990 chunk 349 optimal weight: 0.6980 chunk 677 optimal weight: 3.9990 chunk 262 optimal weight: 10.0000 chunk 411 optimal weight: 2.9990 chunk 504 optimal weight: 0.6980 chunk 784 optimal weight: 0.1980 overall best weight: 0.9182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 19 ASN ** A 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 72 GLN A 76 ASN ** A 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 117 GLN A 187 HIS ** A 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 210 GLN B 167 ASN B 187 HIS B 210 GLN C 19 ASN C 76 ASN C 187 HIS D 19 ASN D 76 ASN D 167 ASN D 187 HIS D 210 GLN D 242 GLN D 492 ASN E 19 ASN ** E 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 76 ASN E 117 GLN E 167 ASN E 187 HIS ** E 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 210 GLN E 546 GLN F 36 ASN F 167 ASN F 187 HIS F 210 GLN ** F 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 521 ASN G 19 ASN G 76 ASN G 134 GLN G 187 HIS ** G 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 210 GLN G 492 ASN H 19 ASN H 36 ASN H 76 ASN H 167 ASN H 187 HIS ** H 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 210 GLN H 242 GLN H 276 GLN I 19 ASN I 76 ASN I 117 GLN I 167 ASN I 187 HIS ** I 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 210 GLN I 228 GLN I 242 GLN I 276 GLN J 19 ASN J 167 ASN J 187 HIS J 210 GLN K 19 ASN K 134 GLN K 187 HIS ** K 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 210 GLN K 546 GLN L 19 ASN L 36 ASN L 76 ASN L 167 ASN L 187 HIS ** L 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 210 GLN M 19 ASN M 36 ASN M 72 GLN M 167 ASN M 187 HIS ** M 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 203 HIS M 210 GLN M 228 GLN M 476 ASN N 19 ASN N 76 ASN N 127 GLN N 167 ASN N 187 HIS ** N 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 276 GLN O 19 ASN O 36 ASN O 76 ASN O 134 GLN O 167 ASN O 187 HIS ** O 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 19 ASN P 36 ASN P 76 ASN P 117 GLN P 167 ASN P 187 HIS ** P 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 96 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8035 moved from start: 0.1779 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 69952 Z= 0.211 Angle : 0.680 13.103 94992 Z= 0.348 Chirality : 0.046 0.248 10784 Planarity : 0.005 0.045 12384 Dihedral : 11.106 57.092 11474 Min Nonbonded Distance : 2.129 Molprobity Statistics. All-atom Clashscore : 7.05 Ramachandran Plot: Outliers : 0.00 % Allowed : 12.84 % Favored : 87.16 % Rotamer: Outliers : 9.92 % Allowed : 19.63 % Favored : 70.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % 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: -4.35 (0.08), residues: 8576 helix: -3.59 (0.08), residues: 1456 sheet: -3.01 (0.13), residues: 1280 loop : -2.84 (0.07), residues: 5840 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP L 87 HIS 0.003 0.001 HIS B 547 PHE 0.027 0.001 PHE N 515 TYR 0.014 0.001 TYR O 559 ARG 0.011 0.001 ARG G 118 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17152 Ramachandran restraints generated. 8576 Oldfield, 0 Emsley, 8576 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17152 Ramachandran restraints generated. 8576 Oldfield, 0 Emsley, 8576 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2822 residues out of total 7648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 754 poor density : 2068 time to evaluate : 5.827 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: A 19 ASN cc_start: 0.8606 (m110) cc_final: 0.8379 (m110) REVERT: A 44 ARG cc_start: 0.7984 (mmm-85) cc_final: 0.7532 (ttm-80) REVERT: A 48 LEU cc_start: 0.8792 (OUTLIER) cc_final: 0.8565 (pp) REVERT: A 65 ASP cc_start: 0.7478 (t70) cc_final: 0.7277 (t0) REVERT: A 70 ILE cc_start: 0.9226 (OUTLIER) cc_final: 0.8966 (pp) REVERT: A 102 LEU cc_start: 0.8408 (OUTLIER) cc_final: 0.8084 (tp) REVERT: A 169 GLN cc_start: 0.6797 (mp10) cc_final: 0.6555 (mp10) REVERT: A 232 ASN cc_start: 0.8634 (t0) cc_final: 0.8322 (t0) REVERT: A 312 LYS cc_start: 0.8406 (ttmt) cc_final: 0.8024 (ttpp) REVERT: A 325 TYR cc_start: 0.8766 (m-80) cc_final: 0.8553 (m-80) REVERT: A 335 ASP cc_start: 0.7812 (t0) cc_final: 0.7311 (t0) REVERT: A 515 PHE cc_start: 0.8618 (p90) cc_final: 0.8416 (p90) REVERT: A 547 HIS cc_start: 0.8261 (m-70) cc_final: 0.8007 (m90) REVERT: A 553 ASP cc_start: 0.8245 (t0) cc_final: 0.8008 (p0) REVERT: B 44 ARG cc_start: 0.7881 (mmm-85) cc_final: 0.7495 (ttm-80) REVERT: B 48 LEU cc_start: 0.8962 (OUTLIER) cc_final: 0.8650 (pp) REVERT: B 80 ASN cc_start: 0.7351 (m110) cc_final: 0.7015 (m-40) REVERT: B 157 GLU cc_start: 0.7235 (mp0) cc_final: 0.6993 (mp0) REVERT: B 160 ASP cc_start: 0.7435 (t0) cc_final: 0.7192 (t0) REVERT: B 180 LEU cc_start: 0.8932 (OUTLIER) cc_final: 0.8662 (tm) REVERT: B 193 ASP cc_start: 0.7675 (OUTLIER) cc_final: 0.7313 (p0) REVERT: B 246 THR cc_start: 0.7170 (OUTLIER) cc_final: 0.6741 (m) REVERT: B 250 LEU cc_start: 0.8779 (OUTLIER) cc_final: 0.8453 (tp) REVERT: B 335 ASP cc_start: 0.7642 (t0) cc_final: 0.7170 (t0) REVERT: B 346 ASN cc_start: 0.8976 (p0) cc_final: 0.8654 (p0) REVERT: B 364 VAL cc_start: 0.7083 (OUTLIER) cc_final: 0.6869 (p) REVERT: C 36 ASN cc_start: 0.8424 (t0) cc_final: 0.8122 (t0) REVERT: C 41 ASP cc_start: 0.7396 (t0) cc_final: 0.7079 (t0) REVERT: C 42 MET cc_start: 0.8010 (pmm) cc_final: 0.7761 (pmm) REVERT: C 44 ARG cc_start: 0.8080 (mmm-85) cc_final: 0.7798 (ttm-80) REVERT: C 60 GLN cc_start: 0.8817 (mm110) cc_final: 0.8559 (mm110) REVERT: C 109 ASN cc_start: 0.8649 (t0) cc_final: 0.8241 (t0) REVERT: C 157 GLU cc_start: 0.7327 (mp0) cc_final: 0.6788 (mp0) REVERT: C 169 GLN cc_start: 0.6989 (mp10) cc_final: 0.5980 (mp10) REVERT: C 171 ARG cc_start: 0.8016 (ttm-80) cc_final: 0.7762 (ttp80) REVERT: C 172 MET cc_start: 0.7864 (OUTLIER) cc_final: 0.7586 (tmm) REVERT: C 232 ASN cc_start: 0.8571 (t0) cc_final: 0.8303 (t0) REVERT: C 236 GLU cc_start: 0.6158 (pp20) cc_final: 0.5842 (pp20) REVERT: C 243 ASN cc_start: 0.4471 (OUTLIER) cc_final: 0.4225 (m110) REVERT: C 287 ASP cc_start: 0.7314 (p0) cc_final: 0.7003 (p0) REVERT: C 309 LEU cc_start: 0.8872 (OUTLIER) cc_final: 0.8544 (tm) REVERT: C 335 ASP cc_start: 0.7736 (t0) cc_final: 0.7484 (t0) REVERT: C 342 ASN cc_start: 0.8940 (t0) cc_final: 0.8493 (t0) REVERT: C 484 TYR cc_start: 0.7629 (m-80) cc_final: 0.7362 (m-80) REVERT: D 36 ASN cc_start: 0.8497 (t0) cc_final: 0.8048 (t0) REVERT: D 48 LEU cc_start: 0.8946 (OUTLIER) cc_final: 0.8647 (pp) REVERT: D 80 ASN cc_start: 0.7433 (m110) cc_final: 0.7210 (m-40) REVERT: D 83 ILE cc_start: 0.8996 (mp) cc_final: 0.8761 (mt) REVERT: D 96 TYR cc_start: 0.8536 (t80) cc_final: 0.8232 (t80) REVERT: D 109 ASN cc_start: 0.8646 (t0) cc_final: 0.8105 (t0) REVERT: D 115 GLU cc_start: 0.7625 (tm-30) cc_final: 0.7374 (tm-30) REVERT: D 171 ARG cc_start: 0.8425 (ttm-80) cc_final: 0.7616 (tmm-80) REVERT: D 217 SER cc_start: 0.9066 (m) cc_final: 0.8860 (p) REVERT: D 233 PHE cc_start: 0.8401 (OUTLIER) cc_final: 0.7957 (m-10) REVERT: D 257 ARG cc_start: 0.8518 (OUTLIER) cc_final: 0.8159 (ppt-90) REVERT: D 342 ASN cc_start: 0.8579 (t0) cc_final: 0.8292 (t0) REVERT: D 405 LEU cc_start: 0.7086 (OUTLIER) cc_final: 0.6393 (mt) REVERT: D 442 GLU cc_start: 0.7605 (tm-30) cc_final: 0.7103 (tm-30) REVERT: D 515 PHE cc_start: 0.8496 (p90) cc_final: 0.8240 (p90) REVERT: D 521 ASN cc_start: 0.9240 (t0) cc_final: 0.8939 (t0) REVERT: E 15 GLN cc_start: 0.8541 (tp40) cc_final: 0.8135 (tp40) REVERT: E 42 MET cc_start: 0.8280 (pmm) cc_final: 0.7855 (pmm) REVERT: E 109 ASN cc_start: 0.8881 (t0) cc_final: 0.8634 (t0) REVERT: E 192 VAL cc_start: 0.8140 (OUTLIER) cc_final: 0.7906 (m) REVERT: E 200 GLN cc_start: 0.9126 (OUTLIER) cc_final: 0.8821 (tm-30) REVERT: E 232 ASN cc_start: 0.8624 (t0) cc_final: 0.8257 (t0) REVERT: E 257 ARG cc_start: 0.7945 (OUTLIER) cc_final: 0.7628 (ppt-90) REVERT: E 261 ILE cc_start: 0.9364 (pt) cc_final: 0.9149 (pt) REVERT: E 325 TYR cc_start: 0.8743 (m-80) cc_final: 0.8510 (m-80) REVERT: E 333 CYS cc_start: 0.5397 (t) cc_final: 0.4963 (t) REVERT: E 335 ASP cc_start: 0.7752 (t0) cc_final: 0.7428 (t0) REVERT: E 383 LEU cc_start: 0.6648 (OUTLIER) cc_final: 0.6377 (tt) REVERT: E 442 GLU cc_start: 0.7421 (tm-30) cc_final: 0.7177 (tm-30) REVERT: E 547 HIS cc_start: 0.8355 (m-70) cc_final: 0.8109 (m90) REVERT: F 15 GLN cc_start: 0.8875 (mm-40) cc_final: 0.8505 (tp40) REVERT: F 36 ASN cc_start: 0.8686 (t0) cc_final: 0.8367 (t0) REVERT: F 80 ASN cc_start: 0.7390 (m110) cc_final: 0.7162 (m-40) REVERT: F 89 ASN cc_start: 0.8723 (p0) cc_final: 0.8412 (p0) REVERT: F 115 GLU cc_start: 0.7372 (tm-30) cc_final: 0.7068 (tm-30) REVERT: F 133 VAL cc_start: 0.9056 (OUTLIER) cc_final: 0.8814 (p) REVERT: F 169 GLN cc_start: 0.6905 (mp10) cc_final: 0.6363 (mp10) REVERT: F 192 VAL cc_start: 0.7976 (OUTLIER) cc_final: 0.7751 (m) REVERT: F 200 GLN cc_start: 0.9150 (OUTLIER) cc_final: 0.8857 (tm-30) REVERT: F 217 SER cc_start: 0.8925 (m) cc_final: 0.8652 (p) REVERT: F 232 ASN cc_start: 0.8483 (t0) cc_final: 0.8167 (t0) REVERT: F 233 PHE cc_start: 0.8505 (OUTLIER) cc_final: 0.7933 (m-10) REVERT: F 280 THR cc_start: 0.9227 (OUTLIER) cc_final: 0.9014 (p) REVERT: F 325 TYR cc_start: 0.8885 (OUTLIER) cc_final: 0.8615 (m-80) REVERT: F 335 ASP cc_start: 0.7757 (t0) cc_final: 0.7452 (t0) REVERT: F 364 VAL cc_start: 0.6758 (OUTLIER) cc_final: 0.6538 (p) REVERT: F 442 GLU cc_start: 0.7254 (tm-30) cc_final: 0.6920 (tm-30) REVERT: G 44 ARG cc_start: 0.8102 (mmm-85) cc_final: 0.7848 (ttm-80) REVERT: G 89 ASN cc_start: 0.8817 (p0) cc_final: 0.8566 (p0) REVERT: G 109 ASN cc_start: 0.8739 (t0) cc_final: 0.8498 (t0) REVERT: G 111 LYS cc_start: 0.8732 (mmtm) cc_final: 0.8521 (mttp) REVERT: G 157 GLU cc_start: 0.7240 (mp0) cc_final: 0.6650 (mp0) REVERT: G 171 ARG cc_start: 0.8059 (ttm-80) cc_final: 0.7463 (tmm-80) REVERT: G 236 GLU cc_start: 0.6546 (pp20) cc_final: 0.6203 (pp20) REVERT: G 287 ASP cc_start: 0.7035 (p0) cc_final: 0.6832 (p0) REVERT: G 309 LEU cc_start: 0.8871 (OUTLIER) cc_final: 0.8636 (tm) REVERT: G 335 ASP cc_start: 0.7904 (t0) cc_final: 0.7698 (t0) REVERT: G 337 ASN cc_start: 0.7452 (p0) cc_final: 0.7161 (p0) REVERT: G 342 ASN cc_start: 0.8987 (t0) cc_final: 0.8479 (t0) REVERT: G 442 GLU cc_start: 0.7765 (tm-30) cc_final: 0.7345 (tm-30) REVERT: G 521 ASN cc_start: 0.9016 (t0) cc_final: 0.8784 (t0) REVERT: H 48 LEU cc_start: 0.9116 (OUTLIER) cc_final: 0.8876 (pp) REVERT: H 83 ILE cc_start: 0.9041 (mp) cc_final: 0.8763 (mt) REVERT: H 121 THR cc_start: 0.9410 (t) cc_final: 0.9038 (p) REVERT: H 156 LYS cc_start: 0.8995 (tttm) cc_final: 0.8741 (tppt) REVERT: H 158 LEU cc_start: 0.8688 (tp) cc_final: 0.8480 (tp) REVERT: H 172 MET cc_start: 0.8268 (tmm) cc_final: 0.8001 (tmm) REVERT: H 200 GLN cc_start: 0.9132 (OUTLIER) cc_final: 0.8645 (tm-30) REVERT: H 233 PHE cc_start: 0.8686 (OUTLIER) cc_final: 0.7834 (m-10) REVERT: H 261 ILE cc_start: 0.9210 (pt) cc_final: 0.9007 (pt) REVERT: H 301 MET cc_start: 0.8220 (tpp) cc_final: 0.7891 (tpp) REVERT: H 325 TYR cc_start: 0.9035 (m-80) cc_final: 0.8724 (m-80) REVERT: H 342 ASN cc_start: 0.8844 (t0) cc_final: 0.8440 (t0) REVERT: H 383 LEU cc_start: 0.6638 (OUTLIER) cc_final: 0.6246 (tt) REVERT: H 410 GLU cc_start: 0.7604 (pt0) cc_final: 0.7063 (pt0) REVERT: H 570 SER cc_start: 0.9285 (m) cc_final: 0.9054 (p) REVERT: I 15 GLN cc_start: 0.8449 (tp40) cc_final: 0.8041 (mm-40) REVERT: I 19 ASN cc_start: 0.8897 (m110) cc_final: 0.8686 (m110) REVERT: I 27 GLU cc_start: 0.7108 (pt0) cc_final: 0.6881 (pt0) REVERT: I 44 ARG cc_start: 0.8099 (mmm-85) cc_final: 0.7893 (ttm-80) REVERT: I 66 GLU cc_start: 0.7300 (OUTLIER) cc_final: 0.6807 (pm20) REVERT: I 70 ILE cc_start: 0.9078 (OUTLIER) cc_final: 0.8863 (pp) REVERT: I 149 GLU cc_start: 0.8380 (mt-10) cc_final: 0.7315 (mt-10) REVERT: I 171 ARG cc_start: 0.7986 (ttm-80) cc_final: 0.7629 (ttp80) REVERT: I 178 GLU cc_start: 0.7968 (pt0) cc_final: 0.7688 (pt0) REVERT: I 180 LEU cc_start: 0.8848 (OUTLIER) cc_final: 0.8606 (tm) REVERT: I 200 GLN cc_start: 0.9113 (OUTLIER) cc_final: 0.8763 (tm-30) REVERT: I 217 SER cc_start: 0.9019 (m) cc_final: 0.8768 (p) REVERT: I 232 ASN cc_start: 0.8758 (t0) cc_final: 0.8268 (t0) REVERT: I 257 ARG cc_start: 0.8283 (OUTLIER) cc_final: 0.7962 (ptm-80) REVERT: I 335 ASP cc_start: 0.7576 (t0) cc_final: 0.7093 (t0) REVERT: I 342 ASN cc_start: 0.8903 (t0) cc_final: 0.8637 (t0) REVERT: I 383 LEU cc_start: 0.5943 (OUTLIER) cc_final: 0.5516 (tt) REVERT: I 521 ASN cc_start: 0.9000 (t0) cc_final: 0.8753 (t0) REVERT: J 48 LEU cc_start: 0.9041 (OUTLIER) cc_final: 0.8837 (pp) REVERT: J 66 GLU cc_start: 0.7051 (OUTLIER) cc_final: 0.6557 (pm20) REVERT: J 70 ILE cc_start: 0.8961 (OUTLIER) cc_final: 0.8752 (pp) REVERT: J 111 LYS cc_start: 0.8577 (mmtm) cc_final: 0.8313 (mmtp) REVERT: J 149 GLU cc_start: 0.8346 (mt-10) cc_final: 0.8120 (pt0) REVERT: J 180 LEU cc_start: 0.9153 (OUTLIER) cc_final: 0.8759 (tm) REVERT: J 200 GLN cc_start: 0.9161 (OUTLIER) cc_final: 0.8735 (tm-30) REVERT: J 217 SER cc_start: 0.9002 (m) cc_final: 0.8761 (p) REVERT: J 232 ASN cc_start: 0.8604 (t0) cc_final: 0.8225 (t0) REVERT: J 233 PHE cc_start: 0.8486 (OUTLIER) cc_final: 0.7984 (m-10) REVERT: J 236 GLU cc_start: 0.5926 (pp20) cc_final: 0.5546 (pp20) REVERT: J 284 VAL cc_start: 0.8978 (p) cc_final: 0.8656 (m) REVERT: J 335 ASP cc_start: 0.7933 (t0) cc_final: 0.7522 (t0) REVERT: K 42 MET cc_start: 0.7762 (pmm) cc_final: 0.7350 (pmm) REVERT: K 44 ARG cc_start: 0.7927 (mmm-85) cc_final: 0.7717 (ttm-80) REVERT: K 129 ILE cc_start: 0.8785 (OUTLIER) cc_final: 0.8279 (mm) REVERT: K 149 GLU cc_start: 0.8447 (mt-10) cc_final: 0.7420 (pt0) REVERT: K 158 LEU cc_start: 0.8564 (tp) cc_final: 0.8336 (tp) REVERT: K 202 ASP cc_start: 0.7438 (t70) cc_final: 0.7170 (t70) REVERT: K 217 SER cc_start: 0.8889 (m) cc_final: 0.8515 (p) REVERT: K 232 ASN cc_start: 0.8563 (t0) cc_final: 0.8353 (t0) REVERT: K 287 ASP cc_start: 0.7416 (p0) cc_final: 0.7032 (p0) REVERT: K 309 LEU cc_start: 0.8683 (OUTLIER) cc_final: 0.8424 (tm) REVERT: K 335 ASP cc_start: 0.7812 (t0) cc_final: 0.7301 (t0) REVERT: K 342 ASN cc_start: 0.9030 (t0) cc_final: 0.8655 (t0) REVERT: K 484 TYR cc_start: 0.7769 (m-80) cc_final: 0.7517 (m-80) REVERT: K 521 ASN cc_start: 0.8993 (t0) cc_final: 0.8763 (t0) REVERT: K 547 HIS cc_start: 0.8491 (m-70) cc_final: 0.8212 (m90) REVERT: L 44 ARG cc_start: 0.7760 (mmm-85) cc_final: 0.7547 (ttm-80) REVERT: L 48 LEU cc_start: 0.9015 (OUTLIER) cc_final: 0.8734 (pp) REVERT: L 65 ASP cc_start: 0.7890 (t70) cc_final: 0.7529 (t0) REVERT: L 66 GLU cc_start: 0.7424 (OUTLIER) cc_final: 0.7087 (pm20) REVERT: L 144 ILE cc_start: 0.8516 (OUTLIER) cc_final: 0.8212 (pt) REVERT: L 147 THR cc_start: 0.8746 (m) cc_final: 0.8302 (t) REVERT: L 158 LEU cc_start: 0.8705 (tp) cc_final: 0.8469 (tp) REVERT: L 166 GLU cc_start: 0.8481 (pt0) cc_final: 0.7917 (pp20) REVERT: L 171 ARG cc_start: 0.8030 (ttm-80) cc_final: 0.7509 (ttp80) REVERT: L 200 GLN cc_start: 0.9085 (OUTLIER) cc_final: 0.8348 (tm-30) REVERT: L 217 SER cc_start: 0.8998 (m) cc_final: 0.8734 (p) REVERT: L 232 ASN cc_start: 0.8695 (t0) cc_final: 0.8324 (t0) REVERT: L 233 PHE cc_start: 0.8534 (OUTLIER) cc_final: 0.7686 (m-10) REVERT: L 236 GLU cc_start: 0.6405 (pp20) cc_final: 0.6204 (pp20) REVERT: L 301 MET cc_start: 0.8268 (tpp) cc_final: 0.7848 (tpp) REVERT: L 325 TYR cc_start: 0.8990 (m-80) cc_final: 0.8700 (m-80) REVERT: L 342 ASN cc_start: 0.8825 (t0) cc_final: 0.8480 (t0) REVERT: L 405 LEU cc_start: 0.6993 (OUTLIER) cc_final: 0.6674 (mt) REVERT: L 410 GLU cc_start: 0.7370 (pt0) cc_final: 0.6873 (pt0) REVERT: L 517 CYS cc_start: 0.6137 (t) cc_final: 0.5545 (t) REVERT: L 555 CYS cc_start: 0.5568 (OUTLIER) cc_final: 0.5188 (p) REVERT: M 44 ARG cc_start: 0.8087 (mmm-85) cc_final: 0.7779 (ttm-80) REVERT: M 66 GLU cc_start: 0.7490 (OUTLIER) cc_final: 0.7012 (pm20) REVERT: M 102 LEU cc_start: 0.8322 (OUTLIER) cc_final: 0.8012 (tp) REVERT: M 121 THR cc_start: 0.9257 (t) cc_final: 0.8937 (p) REVERT: M 149 GLU cc_start: 0.8614 (mt-10) cc_final: 0.8271 (pt0) REVERT: M 166 GLU cc_start: 0.8407 (pt0) cc_final: 0.7938 (pp20) REVERT: M 171 ARG cc_start: 0.7980 (ttm-80) cc_final: 0.7643 (ttp80) REVERT: M 178 GLU cc_start: 0.7786 (pt0) cc_final: 0.7564 (pt0) REVERT: M 217 SER cc_start: 0.9065 (m) cc_final: 0.8801 (p) REVERT: M 232 ASN cc_start: 0.8733 (t0) cc_final: 0.8398 (t0) REVERT: M 277 GLN cc_start: 0.8383 (tp40) cc_final: 0.8158 (tp40) REVERT: M 312 LYS cc_start: 0.8225 (ttmt) cc_final: 0.7802 (ttpp) REVERT: M 321 VAL cc_start: 0.8904 (m) cc_final: 0.8655 (t) REVERT: M 322 LYS cc_start: 0.8472 (tmtp) cc_final: 0.8210 (tttp) REVERT: M 325 TYR cc_start: 0.8945 (m-80) cc_final: 0.8631 (m-80) REVERT: M 342 ASN cc_start: 0.8894 (t0) cc_final: 0.8640 (t0) REVERT: M 383 LEU cc_start: 0.5917 (OUTLIER) cc_final: 0.5522 (tt) REVERT: M 436 PHE cc_start: 0.8117 (t80) cc_final: 0.7778 (t80) REVERT: M 547 HIS cc_start: 0.8107 (m-70) cc_final: 0.7879 (m90) REVERT: N 66 GLU cc_start: 0.7133 (OUTLIER) cc_final: 0.6675 (pm20) REVERT: N 68 PHE cc_start: 0.8241 (p90) cc_final: 0.7759 (p90) REVERT: N 70 ILE cc_start: 0.8824 (OUTLIER) cc_final: 0.8621 (pp) REVERT: N 102 LEU cc_start: 0.7957 (OUTLIER) cc_final: 0.7754 (tp) REVERT: N 122 LEU cc_start: 0.9015 (OUTLIER) cc_final: 0.8811 (mm) REVERT: N 145 ASN cc_start: 0.8337 (OUTLIER) cc_final: 0.8034 (p0) REVERT: N 157 GLU cc_start: 0.7404 (mp0) cc_final: 0.6957 (mp0) REVERT: N 158 LEU cc_start: 0.8649 (tp) cc_final: 0.8363 (tp) REVERT: N 166 GLU cc_start: 0.8421 (pt0) cc_final: 0.7812 (pp20) REVERT: N 171 ARG cc_start: 0.7828 (ttm-80) cc_final: 0.7532 (ttp80) REVERT: N 180 LEU cc_start: 0.9048 (OUTLIER) cc_final: 0.8731 (tm) REVERT: N 217 SER cc_start: 0.9065 (m) cc_final: 0.8694 (p) REVERT: N 232 ASN cc_start: 0.8476 (t0) cc_final: 0.8099 (t0) REVERT: N 233 PHE cc_start: 0.8506 (OUTLIER) cc_final: 0.7485 (m-10) REVERT: N 257 ARG cc_start: 0.8626 (OUTLIER) cc_final: 0.8205 (ptt-90) REVERT: N 284 VAL cc_start: 0.8896 (p) cc_final: 0.8658 (m) REVERT: O 41 ASP cc_start: 0.7308 (t0) cc_final: 0.6949 (t0) REVERT: O 157 GLU cc_start: 0.7415 (mp0) cc_final: 0.6956 (mp0) REVERT: O 172 MET cc_start: 0.7700 (OUTLIER) cc_final: 0.7155 (tmm) REVERT: O 193 ASP cc_start: 0.7941 (OUTLIER) cc_final: 0.7606 (p0) REVERT: O 200 GLN cc_start: 0.9158 (OUTLIER) cc_final: 0.8779 (tm-30) REVERT: O 232 ASN cc_start: 0.8586 (t0) cc_final: 0.8273 (t0) REVERT: O 312 LYS cc_start: 0.8409 (ttmt) cc_final: 0.8015 (tttt) REVERT: O 342 ASN cc_start: 0.8761 (t0) cc_final: 0.8335 (t0) REVERT: O 346 ASN cc_start: 0.9010 (p0) cc_final: 0.8616 (p0) REVERT: O 484 TYR cc_start: 0.7898 (m-80) cc_final: 0.7654 (m-80) REVERT: O 515 PHE cc_start: 0.8584 (p90) cc_final: 0.8096 (p90) REVERT: P 36 ASN cc_start: 0.8737 (t0) cc_final: 0.8392 (t0) REVERT: P 44 ARG cc_start: 0.7878 (mmm-85) cc_final: 0.7550 (ttm-80) REVERT: P 48 LEU cc_start: 0.8863 (OUTLIER) cc_final: 0.8534 (pp) REVERT: P 104 LEU cc_start: 0.7879 (OUTLIER) cc_final: 0.7675 (tt) REVERT: P 115 GLU cc_start: 0.7736 (tm-30) cc_final: 0.7446 (tm-30) REVERT: P 149 GLU cc_start: 0.8325 (mt-10) cc_final: 0.8093 (pt0) REVERT: P 171 ARG cc_start: 0.7882 (ttm-80) cc_final: 0.7648 (ttp80) REVERT: P 200 GLN cc_start: 0.9066 (OUTLIER) cc_final: 0.8476 (tm-30) REVERT: P 217 SER cc_start: 0.9114 (m) cc_final: 0.8696 (p) REVERT: P 232 ASN cc_start: 0.8659 (t0) cc_final: 0.8399 (t0) REVERT: P 233 PHE cc_start: 0.8456 (OUTLIER) cc_final: 0.7913 (m-10) REVERT: P 257 ARG cc_start: 0.8351 (OUTLIER) cc_final: 0.8041 (ptt180) REVERT: P 342 ASN cc_start: 0.8605 (t0) cc_final: 0.8393 (t0) REVERT: P 383 LEU cc_start: 0.6875 (OUTLIER) cc_final: 0.6584 (tt) REVERT: P 570 SER cc_start: 0.9146 (m) cc_final: 0.8781 (p) outliers start: 754 outliers final: 406 residues processed: 2543 average time/residue: 0.5928 time to fit residues: 2687.7840 Evaluate side-chains 2388 residues out of total 7648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 479 poor density : 1909 time to evaluate : 5.849 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 VAL Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 48 LEU Chi-restraints excluded: chain A residue 70 ILE Chi-restraints excluded: chain A residue 84 LEU Chi-restraints excluded: chain A residue 102 LEU Chi-restraints excluded: chain A residue 124 VAL Chi-restraints excluded: chain A residue 133 VAL Chi-restraints excluded: chain A residue 134 GLN Chi-restraints excluded: chain A residue 142 VAL Chi-restraints excluded: chain A residue 233 PHE Chi-restraints excluded: chain A residue 244 VAL Chi-restraints excluded: chain A residue 246 THR Chi-restraints excluded: chain A residue 257 ARG Chi-restraints excluded: chain A residue 270 ILE Chi-restraints excluded: chain A residue 309 LEU Chi-restraints excluded: chain A residue 317 VAL Chi-restraints excluded: chain A residue 336 LEU Chi-restraints excluded: chain A residue 347 THR Chi-restraints excluded: chain A residue 378 LEU Chi-restraints excluded: chain A residue 380 CYS Chi-restraints excluded: chain A residue 405 LEU Chi-restraints excluded: chain A residue 490 PHE Chi-restraints excluded: chain A residue 497 VAL Chi-restraints excluded: chain A residue 516 SER Chi-restraints excluded: chain A residue 551 ILE Chi-restraints excluded: chain A residue 555 CYS Chi-restraints excluded: chain A residue 561 VAL Chi-restraints excluded: chain A residue 570 SER Chi-restraints excluded: chain B residue 45 VAL Chi-restraints excluded: chain B residue 48 LEU Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 95 SER Chi-restraints excluded: chain B residue 97 SER Chi-restraints excluded: chain B residue 122 LEU Chi-restraints excluded: chain B residue 130 THR Chi-restraints excluded: chain B residue 133 VAL Chi-restraints excluded: chain B residue 142 VAL Chi-restraints excluded: chain B residue 148 LEU Chi-restraints excluded: chain B residue 180 LEU Chi-restraints excluded: chain B residue 189 THR Chi-restraints excluded: chain B residue 193 ASP Chi-restraints excluded: chain B residue 209 LEU Chi-restraints excluded: chain B residue 244 VAL Chi-restraints excluded: chain B residue 246 THR Chi-restraints excluded: chain B residue 250 LEU Chi-restraints excluded: chain B residue 261 ILE Chi-restraints excluded: chain B residue 270 ILE Chi-restraints excluded: chain B residue 284 VAL Chi-restraints excluded: chain B residue 309 LEU Chi-restraints excluded: chain B residue 317 VAL Chi-restraints excluded: chain B residue 347 THR Chi-restraints excluded: chain B residue 364 VAL Chi-restraints excluded: chain B residue 378 LEU Chi-restraints excluded: chain B residue 380 CYS Chi-restraints excluded: chain B residue 405 LEU Chi-restraints excluded: chain B residue 495 VAL Chi-restraints excluded: chain B residue 551 ILE Chi-restraints excluded: chain B residue 584 LEU Chi-restraints excluded: chain C residue 28 VAL Chi-restraints excluded: chain C residue 45 VAL Chi-restraints excluded: chain C residue 84 LEU Chi-restraints excluded: chain C residue 102 LEU Chi-restraints excluded: chain C residue 115 GLU Chi-restraints excluded: chain C residue 130 THR Chi-restraints excluded: chain C residue 133 VAL Chi-restraints excluded: chain C residue 142 VAL Chi-restraints excluded: chain C residue 172 MET Chi-restraints excluded: chain C residue 189 THR Chi-restraints excluded: chain C residue 193 ASP Chi-restraints excluded: chain C residue 199 ILE Chi-restraints excluded: chain C residue 243 ASN Chi-restraints excluded: chain C residue 246 THR Chi-restraints excluded: chain C residue 309 LEU Chi-restraints excluded: chain C residue 313 VAL Chi-restraints excluded: chain C residue 317 VAL Chi-restraints excluded: chain C residue 328 ASN Chi-restraints excluded: chain C residue 336 LEU Chi-restraints excluded: chain C residue 347 THR Chi-restraints excluded: chain C residue 364 VAL Chi-restraints excluded: chain C residue 378 LEU Chi-restraints excluded: chain C residue 380 CYS Chi-restraints excluded: chain C residue 390 THR Chi-restraints excluded: chain C residue 405 LEU Chi-restraints excluded: chain C residue 490 PHE Chi-restraints excluded: chain C residue 545 SER Chi-restraints excluded: chain C residue 551 ILE Chi-restraints excluded: chain C residue 558 SER Chi-restraints excluded: chain C residue 561 VAL Chi-restraints excluded: chain D residue 28 VAL Chi-restraints excluded: chain D residue 45 VAL Chi-restraints excluded: chain D residue 48 LEU Chi-restraints excluded: chain D residue 84 LEU Chi-restraints excluded: chain D residue 94 THR Chi-restraints excluded: chain D residue 122 LEU Chi-restraints excluded: chain D residue 124 VAL Chi-restraints excluded: chain D residue 130 THR Chi-restraints excluded: chain D residue 133 VAL Chi-restraints excluded: chain D residue 142 VAL Chi-restraints excluded: chain D residue 145 ASN Chi-restraints excluded: chain D residue 165 LEU Chi-restraints excluded: chain D residue 199 ILE Chi-restraints excluded: chain D residue 233 PHE Chi-restraints excluded: chain D residue 244 VAL Chi-restraints excluded: chain D residue 257 ARG Chi-restraints excluded: chain D residue 279 ILE Chi-restraints excluded: chain D residue 309 LEU Chi-restraints excluded: chain D residue 313 VAL Chi-restraints excluded: chain D residue 317 VAL Chi-restraints excluded: chain D residue 329 THR Chi-restraints excluded: chain D residue 347 THR Chi-restraints excluded: chain D residue 364 VAL Chi-restraints excluded: chain D residue 380 CYS Chi-restraints excluded: chain D residue 405 LEU Chi-restraints excluded: chain D residue 453 GLN Chi-restraints excluded: chain D residue 495 VAL Chi-restraints excluded: chain D residue 497 VAL Chi-restraints excluded: chain D residue 551 ILE Chi-restraints excluded: chain D residue 561 VAL Chi-restraints excluded: chain D residue 584 LEU Chi-restraints excluded: chain E residue 28 VAL Chi-restraints excluded: chain E residue 45 VAL Chi-restraints excluded: chain E residue 48 LEU Chi-restraints excluded: chain E residue 84 LEU Chi-restraints excluded: chain E residue 131 THR Chi-restraints excluded: chain E residue 133 VAL Chi-restraints excluded: chain E residue 145 ASN Chi-restraints excluded: chain E residue 192 VAL Chi-restraints excluded: chain E residue 200 GLN Chi-restraints excluded: chain E residue 233 PHE Chi-restraints excluded: chain E residue 246 THR Chi-restraints excluded: chain E residue 257 ARG Chi-restraints excluded: chain E residue 270 ILE Chi-restraints excluded: chain E residue 309 LEU Chi-restraints excluded: chain E residue 317 VAL Chi-restraints excluded: chain E residue 336 LEU Chi-restraints excluded: chain E residue 347 THR Chi-restraints excluded: chain E residue 378 LEU Chi-restraints excluded: chain E residue 380 CYS Chi-restraints excluded: chain E residue 383 LEU Chi-restraints excluded: chain E residue 405 LEU Chi-restraints excluded: chain E residue 495 VAL Chi-restraints excluded: chain E residue 551 ILE Chi-restraints excluded: chain E residue 557 VAL Chi-restraints excluded: chain E residue 558 SER Chi-restraints excluded: chain E residue 561 VAL Chi-restraints excluded: chain E residue 570 SER Chi-restraints excluded: chain E residue 584 LEU Chi-restraints excluded: chain F residue 48 LEU Chi-restraints excluded: chain F residue 70 ILE Chi-restraints excluded: chain F residue 84 LEU Chi-restraints excluded: chain F residue 95 SER Chi-restraints excluded: chain F residue 122 LEU Chi-restraints excluded: chain F residue 124 VAL Chi-restraints excluded: chain F residue 130 THR Chi-restraints excluded: chain F residue 133 VAL Chi-restraints excluded: chain F residue 148 LEU Chi-restraints excluded: chain F residue 189 THR Chi-restraints excluded: chain F residue 192 VAL Chi-restraints excluded: chain F residue 200 GLN Chi-restraints excluded: chain F residue 209 LEU Chi-restraints excluded: chain F residue 233 PHE Chi-restraints excluded: chain F residue 244 VAL Chi-restraints excluded: chain F residue 257 ARG Chi-restraints excluded: chain F residue 261 ILE Chi-restraints excluded: chain F residue 270 ILE Chi-restraints excluded: chain F residue 280 THR Chi-restraints excluded: chain F residue 309 LEU Chi-restraints excluded: chain F residue 317 VAL Chi-restraints excluded: chain F residue 325 TYR Chi-restraints excluded: chain F residue 347 THR Chi-restraints excluded: chain F residue 364 VAL Chi-restraints excluded: chain F residue 378 LEU Chi-restraints excluded: chain F residue 380 CYS Chi-restraints excluded: chain F residue 489 LEU Chi-restraints excluded: chain F residue 495 VAL Chi-restraints excluded: chain F residue 497 VAL Chi-restraints excluded: chain F residue 551 ILE Chi-restraints excluded: chain G residue 28 VAL Chi-restraints excluded: chain G residue 45 VAL Chi-restraints excluded: chain G residue 84 LEU Chi-restraints excluded: chain G residue 113 SER Chi-restraints excluded: chain G residue 130 THR Chi-restraints excluded: chain G residue 133 VAL Chi-restraints excluded: chain G residue 163 ASP Chi-restraints excluded: chain G residue 189 THR Chi-restraints excluded: chain G residue 199 ILE Chi-restraints excluded: chain G residue 200 GLN Chi-restraints excluded: chain G residue 246 THR Chi-restraints excluded: chain G residue 250 LEU Chi-restraints excluded: chain G residue 309 LEU Chi-restraints excluded: chain G residue 328 ASN Chi-restraints excluded: chain G residue 336 LEU Chi-restraints excluded: chain G residue 347 THR Chi-restraints excluded: chain G residue 364 VAL Chi-restraints excluded: chain G residue 378 LEU Chi-restraints excluded: chain G residue 380 CYS Chi-restraints excluded: chain G residue 405 LEU Chi-restraints excluded: chain G residue 490 PHE Chi-restraints excluded: chain G residue 551 ILE Chi-restraints excluded: chain G residue 558 SER Chi-restraints excluded: chain G residue 561 VAL Chi-restraints excluded: chain H residue 28 VAL Chi-restraints excluded: chain H residue 45 VAL Chi-restraints excluded: chain H residue 48 LEU Chi-restraints excluded: chain H residue 84 LEU Chi-restraints excluded: chain H residue 102 LEU Chi-restraints excluded: chain H residue 124 VAL Chi-restraints excluded: chain H residue 130 THR Chi-restraints excluded: chain H residue 133 VAL Chi-restraints excluded: chain H residue 149 GLU Chi-restraints excluded: chain H residue 163 ASP Chi-restraints excluded: chain H residue 189 THR Chi-restraints excluded: chain H residue 199 ILE Chi-restraints excluded: chain H residue 200 GLN Chi-restraints excluded: chain H residue 233 PHE Chi-restraints excluded: chain H residue 244 VAL Chi-restraints excluded: chain H residue 246 THR Chi-restraints excluded: chain H residue 257 ARG Chi-restraints excluded: chain H residue 305 LEU Chi-restraints excluded: chain H residue 317 VAL Chi-restraints excluded: chain H residue 347 THR Chi-restraints excluded: chain H residue 364 VAL Chi-restraints excluded: chain H residue 378 LEU Chi-restraints excluded: chain H residue 380 CYS Chi-restraints excluded: chain H residue 383 LEU Chi-restraints excluded: chain H residue 390 THR Chi-restraints excluded: chain H residue 405 LEU Chi-restraints excluded: chain H residue 490 PHE Chi-restraints excluded: chain H residue 497 VAL Chi-restraints excluded: chain H residue 551 ILE Chi-restraints excluded: chain H residue 558 SER Chi-restraints excluded: chain H residue 561 VAL Chi-restraints excluded: chain H residue 584 LEU Chi-restraints excluded: chain I residue 28 VAL Chi-restraints excluded: chain I residue 45 VAL Chi-restraints excluded: chain I residue 66 GLU Chi-restraints excluded: chain I residue 70 ILE Chi-restraints excluded: chain I residue 78 GLU Chi-restraints excluded: chain I residue 84 LEU Chi-restraints excluded: chain I residue 124 VAL Chi-restraints excluded: chain I residue 133 VAL Chi-restraints excluded: chain I residue 139 VAL Chi-restraints excluded: chain I residue 180 LEU Chi-restraints excluded: chain I residue 193 ASP Chi-restraints excluded: chain I residue 200 GLN Chi-restraints excluded: chain I residue 233 PHE Chi-restraints excluded: chain I residue 246 THR Chi-restraints excluded: chain I residue 257 ARG Chi-restraints excluded: chain I residue 270 ILE Chi-restraints excluded: chain I residue 309 LEU Chi-restraints excluded: chain I residue 317 VAL Chi-restraints excluded: chain I residue 347 THR Chi-restraints excluded: chain I residue 378 LEU Chi-restraints excluded: chain I residue 380 CYS Chi-restraints excluded: chain I residue 383 LEU Chi-restraints excluded: chain I residue 405 LEU Chi-restraints excluded: chain I residue 490 PHE Chi-restraints excluded: chain I residue 495 VAL Chi-restraints excluded: chain I residue 497 VAL Chi-restraints excluded: chain I residue 551 ILE Chi-restraints excluded: chain I residue 555 CYS Chi-restraints excluded: chain J residue 45 VAL Chi-restraints excluded: chain J residue 48 LEU Chi-restraints excluded: chain J residue 66 GLU Chi-restraints excluded: chain J residue 70 ILE Chi-restraints excluded: chain J residue 84 LEU Chi-restraints excluded: chain J residue 94 THR Chi-restraints excluded: chain J residue 95 SER Chi-restraints excluded: chain J residue 124 VAL Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 133 VAL Chi-restraints excluded: chain J residue 142 VAL Chi-restraints excluded: chain J residue 180 LEU Chi-restraints excluded: chain J residue 189 THR Chi-restraints excluded: chain J residue 200 GLN Chi-restraints excluded: chain J residue 233 PHE Chi-restraints excluded: chain J residue 244 VAL Chi-restraints excluded: chain J residue 246 THR Chi-restraints excluded: chain J residue 270 ILE Chi-restraints excluded: chain J residue 309 LEU Chi-restraints excluded: chain J residue 317 VAL Chi-restraints excluded: chain J residue 347 THR Chi-restraints excluded: chain J residue 364 VAL Chi-restraints excluded: chain J residue 378 LEU Chi-restraints excluded: chain J residue 380 CYS Chi-restraints excluded: chain J residue 405 LEU Chi-restraints excluded: chain J residue 495 VAL Chi-restraints excluded: chain J residue 551 ILE Chi-restraints excluded: chain K residue 28 VAL Chi-restraints excluded: chain K residue 45 VAL Chi-restraints excluded: chain K residue 84 LEU Chi-restraints excluded: chain K residue 102 LEU Chi-restraints excluded: chain K residue 129 ILE Chi-restraints excluded: chain K residue 130 THR Chi-restraints excluded: chain K residue 133 VAL Chi-restraints excluded: chain K residue 142 VAL Chi-restraints excluded: chain K residue 145 ASN Chi-restraints excluded: chain K residue 189 THR Chi-restraints excluded: chain K residue 191 SER Chi-restraints excluded: chain K residue 193 ASP Chi-restraints excluded: chain K residue 199 ILE Chi-restraints excluded: chain K residue 200 GLN Chi-restraints excluded: chain K residue 201 GLU Chi-restraints excluded: chain K residue 233 PHE Chi-restraints excluded: chain K residue 244 VAL Chi-restraints excluded: chain K residue 246 THR Chi-restraints excluded: chain K residue 280 THR Chi-restraints excluded: chain K residue 309 LEU Chi-restraints excluded: chain K residue 328 ASN Chi-restraints excluded: chain K residue 336 LEU Chi-restraints excluded: chain K residue 347 THR Chi-restraints excluded: chain K residue 364 VAL Chi-restraints excluded: chain K residue 378 LEU Chi-restraints excluded: chain K residue 380 CYS Chi-restraints excluded: chain K residue 390 THR Chi-restraints excluded: chain K residue 405 LEU Chi-restraints excluded: chain K residue 490 PHE Chi-restraints excluded: chain K residue 497 VAL Chi-restraints excluded: chain K residue 551 ILE Chi-restraints excluded: chain K residue 558 SER Chi-restraints excluded: chain K residue 571 LEU Chi-restraints excluded: chain L residue 28 VAL Chi-restraints excluded: chain L residue 45 VAL Chi-restraints excluded: chain L residue 48 LEU Chi-restraints excluded: chain L residue 66 GLU Chi-restraints excluded: chain L residue 84 LEU Chi-restraints excluded: chain L residue 94 THR Chi-restraints excluded: chain L residue 97 SER Chi-restraints excluded: chain L residue 102 LEU Chi-restraints excluded: chain L residue 122 LEU Chi-restraints excluded: chain L residue 124 VAL Chi-restraints excluded: chain L residue 130 THR Chi-restraints excluded: chain L residue 133 VAL Chi-restraints excluded: chain L residue 139 VAL Chi-restraints excluded: chain L residue 144 ILE Chi-restraints excluded: chain L residue 150 LEU Chi-restraints excluded: chain L residue 189 THR Chi-restraints excluded: chain L residue 199 ILE Chi-restraints excluded: chain L residue 200 GLN Chi-restraints excluded: chain L residue 233 PHE Chi-restraints excluded: chain L residue 244 VAL Chi-restraints excluded: chain L residue 246 THR Chi-restraints excluded: chain L residue 317 VAL Chi-restraints excluded: chain L residue 347 THR Chi-restraints excluded: chain L residue 356 MET Chi-restraints excluded: chain L residue 364 VAL Chi-restraints excluded: chain L residue 378 LEU Chi-restraints excluded: chain L residue 380 CYS Chi-restraints excluded: chain L residue 405 LEU Chi-restraints excluded: chain L residue 490 PHE Chi-restraints excluded: chain L residue 497 VAL Chi-restraints excluded: chain L residue 551 ILE Chi-restraints excluded: chain L residue 555 CYS Chi-restraints excluded: chain L residue 561 VAL Chi-restraints excluded: chain L residue 584 LEU Chi-restraints excluded: chain M residue 28 VAL Chi-restraints excluded: chain M residue 45 VAL Chi-restraints excluded: chain M residue 57 GLU Chi-restraints excluded: chain M residue 66 GLU Chi-restraints excluded: chain M residue 84 LEU Chi-restraints excluded: chain M residue 94 THR Chi-restraints excluded: chain M residue 102 LEU Chi-restraints excluded: chain M residue 124 VAL Chi-restraints excluded: chain M residue 133 VAL Chi-restraints excluded: chain M residue 165 LEU Chi-restraints excluded: chain M residue 193 ASP Chi-restraints excluded: chain M residue 233 PHE Chi-restraints excluded: chain M residue 246 THR Chi-restraints excluded: chain M residue 257 ARG Chi-restraints excluded: chain M residue 270 ILE Chi-restraints excluded: chain M residue 309 LEU Chi-restraints excluded: chain M residue 317 VAL Chi-restraints excluded: chain M residue 347 THR Chi-restraints excluded: chain M residue 364 VAL Chi-restraints excluded: chain M residue 378 LEU Chi-restraints excluded: chain M residue 380 CYS Chi-restraints excluded: chain M residue 383 LEU Chi-restraints excluded: chain M residue 405 LEU Chi-restraints excluded: chain M residue 490 PHE Chi-restraints excluded: chain M residue 495 VAL Chi-restraints excluded: chain M residue 497 VAL Chi-restraints excluded: chain M residue 516 SER Chi-restraints excluded: chain M residue 561 VAL Chi-restraints excluded: chain N residue 66 GLU Chi-restraints excluded: chain N residue 70 ILE Chi-restraints excluded: chain N residue 84 LEU Chi-restraints excluded: chain N residue 95 SER Chi-restraints excluded: chain N residue 102 LEU Chi-restraints excluded: chain N residue 104 LEU Chi-restraints excluded: chain N residue 122 LEU Chi-restraints excluded: chain N residue 130 THR Chi-restraints excluded: chain N residue 133 VAL Chi-restraints excluded: chain N residue 145 ASN Chi-restraints excluded: chain N residue 180 LEU Chi-restraints excluded: chain N residue 189 THR Chi-restraints excluded: chain N residue 202 ASP Chi-restraints excluded: chain N residue 219 VAL Chi-restraints excluded: chain N residue 233 PHE Chi-restraints excluded: chain N residue 244 VAL Chi-restraints excluded: chain N residue 246 THR Chi-restraints excluded: chain N residue 257 ARG Chi-restraints excluded: chain N residue 270 ILE Chi-restraints excluded: chain N residue 309 LEU Chi-restraints excluded: chain N residue 317 VAL Chi-restraints excluded: chain N residue 336 LEU Chi-restraints excluded: chain N residue 347 THR Chi-restraints excluded: chain N residue 378 LEU Chi-restraints excluded: chain N residue 380 CYS Chi-restraints excluded: chain N residue 405 LEU Chi-restraints excluded: chain N residue 551 ILE Chi-restraints excluded: chain O residue 28 VAL Chi-restraints excluded: chain O residue 45 VAL Chi-restraints excluded: chain O residue 80 ASN Chi-restraints excluded: chain O residue 95 SER Chi-restraints excluded: chain O residue 102 LEU Chi-restraints excluded: chain O residue 115 GLU Chi-restraints excluded: chain O residue 122 LEU Chi-restraints excluded: chain O residue 130 THR Chi-restraints excluded: chain O residue 133 VAL Chi-restraints excluded: chain O residue 142 VAL Chi-restraints excluded: chain O residue 172 MET Chi-restraints excluded: chain O residue 189 THR Chi-restraints excluded: chain O residue 193 ASP Chi-restraints excluded: chain O residue 199 ILE Chi-restraints excluded: chain O residue 200 GLN Chi-restraints excluded: chain O residue 233 PHE Chi-restraints excluded: chain O residue 244 VAL Chi-restraints excluded: chain O residue 246 THR Chi-restraints excluded: chain O residue 289 SER Chi-restraints excluded: chain O residue 297 ILE Chi-restraints excluded: chain O residue 313 VAL Chi-restraints excluded: chain O residue 317 VAL Chi-restraints excluded: chain O residue 336 LEU Chi-restraints excluded: chain O residue 338 SER Chi-restraints excluded: chain O residue 347 THR Chi-restraints excluded: chain O residue 364 VAL Chi-restraints excluded: chain O residue 380 CYS Chi-restraints excluded: chain O residue 390 THR Chi-restraints excluded: chain O residue 405 LEU Chi-restraints excluded: chain O residue 490 PHE Chi-restraints excluded: chain O residue 495 VAL Chi-restraints excluded: chain O residue 497 VAL Chi-restraints excluded: chain O residue 538 LYS Chi-restraints excluded: chain O residue 550 LEU Chi-restraints excluded: chain O residue 553 ASP Chi-restraints excluded: chain O residue 561 VAL Chi-restraints excluded: chain O residue 584 LEU Chi-restraints excluded: chain P residue 28 VAL Chi-restraints excluded: chain P residue 48 LEU Chi-restraints excluded: chain P residue 102 LEU Chi-restraints excluded: chain P residue 104 LEU Chi-restraints excluded: chain P residue 122 LEU Chi-restraints excluded: chain P residue 124 VAL Chi-restraints excluded: chain P residue 130 THR Chi-restraints excluded: chain P residue 133 VAL Chi-restraints excluded: chain P residue 142 VAL Chi-restraints excluded: chain P residue 189 THR Chi-restraints excluded: chain P residue 199 ILE Chi-restraints excluded: chain P residue 200 GLN Chi-restraints excluded: chain P residue 233 PHE Chi-restraints excluded: chain P residue 244 VAL Chi-restraints excluded: chain P residue 246 THR Chi-restraints excluded: chain P residue 257 ARG Chi-restraints excluded: chain P residue 279 ILE Chi-restraints excluded: chain P residue 298 ASN Chi-restraints excluded: chain P residue 317 VAL Chi-restraints excluded: chain P residue 329 THR Chi-restraints excluded: chain P residue 347 THR Chi-restraints excluded: chain P residue 364 VAL Chi-restraints excluded: chain P residue 378 LEU Chi-restraints excluded: chain P residue 380 CYS Chi-restraints excluded: chain P residue 383 LEU Chi-restraints excluded: chain P residue 390 THR Chi-restraints excluded: chain P residue 405 LEU Chi-restraints excluded: chain P residue 490 PHE Chi-restraints excluded: chain P residue 497 VAL Chi-restraints excluded: chain P residue 550 LEU Chi-restraints excluded: chain P residue 561 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 864 random chunks: chunk 436 optimal weight: 2.9990 chunk 243 optimal weight: 1.9990 chunk 653 optimal weight: 4.9990 chunk 534 optimal weight: 4.9990 chunk 216 optimal weight: 6.9990 chunk 786 optimal weight: 2.9990 chunk 849 optimal weight: 5.9990 chunk 700 optimal weight: 6.9990 chunk 779 optimal weight: 0.8980 chunk 267 optimal weight: 0.9980 chunk 630 optimal weight: 10.0000 overall best weight: 1.9786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 39 ASN ** A 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 167 ASN A 276 GLN B 39 ASN ** B 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 169 GLN ** B 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 232 ASN B 276 GLN C 19 ASN C 39 ASN D 19 ASN D 39 ASN D 232 ASN D 242 GLN E 39 ASN ** E 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 492 ASN F 19 ASN ** F 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 521 ASN G 19 ASN ** G 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 492 ASN H 19 ASN ** H 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 276 GLN H 546 GLN I 36 ASN ** I 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 242 GLN ** J 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 72 GLN K 89 ASN K 134 GLN K 167 ASN K 276 GLN L 19 ASN ** L 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 39 ASN ** L 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 276 GLN L 403 HIS M 39 ASN M 228 GLN N 39 ASN N 183 ASN O 39 ASN ** O 169 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 492 ASN P 39 ASN ** P 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 476 ASN Total number of N/Q/H flips: 41 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8103 moved from start: 0.2345 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.094 69952 Z= 0.353 Angle : 0.739 12.308 94992 Z= 0.373 Chirality : 0.048 0.258 10784 Planarity : 0.005 0.068 12384 Dihedral : 10.071 58.061 11154 Min Nonbonded Distance : 2.144 Molprobity Statistics. All-atom Clashscore : 8.53 Ramachandran Plot: Outliers : 0.00 % Allowed : 13.93 % Favored : 86.07 % Rotamer: Outliers : 10.26 % Allowed : 22.12 % Favored : 67.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.95 (0.08), residues: 8576 helix: -2.61 (0.11), residues: 1552 sheet: -2.82 (0.12), residues: 1440 loop : -2.71 (0.08), residues: 5584 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP F 34 HIS 0.005 0.001 HIS I 203 PHE 0.027 0.002 PHE N 515 TYR 0.017 0.002 TYR N 96 ARG 0.017 0.001 ARG O 118 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17152 Ramachandran restraints generated. 8576 Oldfield, 0 Emsley, 8576 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17152 Ramachandran restraints generated. 8576 Oldfield, 0 Emsley, 8576 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2745 residues out of total 7648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 780 poor density : 1965 time to evaluate : 6.293 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: A 27 GLU cc_start: 0.7512 (pt0) cc_final: 0.7237 (pt0) REVERT: A 44 ARG cc_start: 0.8115 (mmm-85) cc_final: 0.7800 (ttm-80) REVERT: A 48 LEU cc_start: 0.8724 (OUTLIER) cc_final: 0.8523 (pp) REVERT: A 102 LEU cc_start: 0.8448 (OUTLIER) cc_final: 0.8187 (tp) REVERT: A 125 LYS cc_start: 0.8851 (tppt) cc_final: 0.8647 (tppt) REVERT: A 149 GLU cc_start: 0.8518 (OUTLIER) cc_final: 0.8206 (pt0) REVERT: A 169 GLN cc_start: 0.6710 (mp10) cc_final: 0.6465 (mp10) REVERT: A 232 ASN cc_start: 0.8799 (t0) cc_final: 0.8466 (t0) REVERT: A 236 GLU cc_start: 0.6217 (pp20) cc_final: 0.6001 (pp20) REVERT: A 312 LYS cc_start: 0.8383 (ttmt) cc_final: 0.7953 (ttpt) REVERT: A 325 TYR cc_start: 0.8834 (m-80) cc_final: 0.8588 (m-80) REVERT: A 335 ASP cc_start: 0.7883 (t0) cc_final: 0.7383 (t0) REVERT: A 547 HIS cc_start: 0.8332 (m-70) cc_final: 0.8021 (m90) REVERT: B 44 ARG cc_start: 0.7979 (mmm-85) cc_final: 0.7702 (ttm-80) REVERT: B 48 LEU cc_start: 0.8840 (OUTLIER) cc_final: 0.8509 (pp) REVERT: B 80 ASN cc_start: 0.7146 (m110) cc_final: 0.6943 (m-40) REVERT: B 157 GLU cc_start: 0.7554 (mp0) cc_final: 0.7126 (mp0) REVERT: B 160 ASP cc_start: 0.7563 (t0) cc_final: 0.7354 (t0) REVERT: B 180 LEU cc_start: 0.9021 (OUTLIER) cc_final: 0.8717 (tm) REVERT: B 183 ASN cc_start: 0.8393 (m-40) cc_final: 0.7915 (t0) REVERT: B 193 ASP cc_start: 0.8059 (OUTLIER) cc_final: 0.7800 (p0) REVERT: B 233 PHE cc_start: 0.8317 (OUTLIER) cc_final: 0.7673 (m-10) REVERT: B 236 GLU cc_start: 0.6129 (pp20) cc_final: 0.5430 (pp20) REVERT: B 250 LEU cc_start: 0.8937 (OUTLIER) cc_final: 0.8537 (tp) REVERT: B 358 ASN cc_start: 0.8442 (OUTLIER) cc_final: 0.7954 (p0) REVERT: C 109 ASN cc_start: 0.8619 (t0) cc_final: 0.8333 (t0) REVERT: C 157 GLU cc_start: 0.7409 (mp0) cc_final: 0.6969 (mp0) REVERT: C 171 ARG cc_start: 0.8094 (ttm-80) cc_final: 0.7839 (ttp80) REVERT: C 172 MET cc_start: 0.7898 (tmm) cc_final: 0.7635 (tmm) REVERT: C 232 ASN cc_start: 0.8667 (t0) cc_final: 0.8363 (t0) REVERT: C 243 ASN cc_start: 0.4566 (OUTLIER) cc_final: 0.4329 (m110) REVERT: C 277 GLN cc_start: 0.8509 (tp40) cc_final: 0.8235 (tp40) REVERT: C 298 ASN cc_start: 0.8614 (t0) cc_final: 0.8341 (t0) REVERT: C 309 LEU cc_start: 0.8784 (OUTLIER) cc_final: 0.8391 (tm) REVERT: C 342 ASN cc_start: 0.8961 (t0) cc_final: 0.8568 (t0) REVERT: D 36 ASN cc_start: 0.8565 (t0) cc_final: 0.8210 (t0) REVERT: D 44 ARG cc_start: 0.7880 (mmm160) cc_final: 0.7451 (ttm-80) REVERT: D 48 LEU cc_start: 0.9014 (OUTLIER) cc_final: 0.8798 (pp) REVERT: D 83 ILE cc_start: 0.9052 (mp) cc_final: 0.8794 (mt) REVERT: D 96 TYR cc_start: 0.8633 (t80) cc_final: 0.8409 (t80) REVERT: D 109 ASN cc_start: 0.8763 (t0) cc_final: 0.8351 (t0) REVERT: D 115 GLU cc_start: 0.7738 (tm-30) cc_final: 0.7357 (tm-30) REVERT: D 125 LYS cc_start: 0.9103 (tppt) cc_final: 0.8544 (tppp) REVERT: D 171 ARG cc_start: 0.8145 (ttm-80) cc_final: 0.7443 (tmm-80) REVERT: D 193 ASP cc_start: 0.8054 (p0) cc_final: 0.7771 (p0) REVERT: D 233 PHE cc_start: 0.8409 (OUTLIER) cc_final: 0.7767 (m-10) REVERT: D 342 ASN cc_start: 0.8661 (t0) cc_final: 0.8395 (t0) REVERT: D 358 ASN cc_start: 0.8291 (OUTLIER) cc_final: 0.7834 (p0) REVERT: D 442 GLU cc_start: 0.7668 (tm-30) cc_final: 0.7060 (tm-30) REVERT: D 521 ASN cc_start: 0.9367 (t0) cc_final: 0.9135 (t0) REVERT: E 15 GLN cc_start: 0.8625 (tp40) cc_final: 0.7525 (tp40) REVERT: E 35 ASP cc_start: 0.8457 (t0) cc_final: 0.8166 (t0) REVERT: E 42 MET cc_start: 0.8373 (pmm) cc_final: 0.8040 (pmm) REVERT: E 48 LEU cc_start: 0.8857 (OUTLIER) cc_final: 0.8624 (pp) REVERT: E 79 MET cc_start: 0.7874 (mmm) cc_final: 0.7663 (mpp) REVERT: E 118 ARG cc_start: 0.8335 (ttt180) cc_final: 0.8129 (ttt180) REVERT: E 171 ARG cc_start: 0.8061 (ttm-80) cc_final: 0.7731 (ttp80) REVERT: E 192 VAL cc_start: 0.8377 (OUTLIER) cc_final: 0.8170 (m) REVERT: E 200 GLN cc_start: 0.9169 (OUTLIER) cc_final: 0.8336 (tm-30) REVERT: E 232 ASN cc_start: 0.8801 (t0) cc_final: 0.8476 (t0) REVERT: E 261 ILE cc_start: 0.9338 (pt) cc_final: 0.9134 (pt) REVERT: E 335 ASP cc_start: 0.7851 (t0) cc_final: 0.7430 (t0) REVERT: E 442 GLU cc_start: 0.7238 (tm-30) cc_final: 0.6908 (tm-30) REVERT: E 547 HIS cc_start: 0.8285 (m-70) cc_final: 0.7996 (m90) REVERT: F 115 GLU cc_start: 0.7492 (tm-30) cc_final: 0.6970 (tm-30) REVERT: F 169 GLN cc_start: 0.6865 (mp10) cc_final: 0.6386 (mp10) REVERT: F 200 GLN cc_start: 0.9230 (OUTLIER) cc_final: 0.8740 (tm-30) REVERT: F 217 SER cc_start: 0.8951 (m) cc_final: 0.8702 (p) REVERT: F 232 ASN cc_start: 0.8504 (t0) cc_final: 0.8304 (t0) REVERT: F 233 PHE cc_start: 0.8534 (OUTLIER) cc_final: 0.7784 (m-10) REVERT: F 335 ASP cc_start: 0.7863 (t0) cc_final: 0.7425 (t0) REVERT: F 358 ASN cc_start: 0.8587 (OUTLIER) cc_final: 0.8124 (p0) REVERT: F 364 VAL cc_start: 0.6833 (OUTLIER) cc_final: 0.6623 (p) REVERT: F 410 GLU cc_start: 0.7602 (pt0) cc_final: 0.7218 (pt0) REVERT: F 442 GLU cc_start: 0.7223 (tm-30) cc_final: 0.6868 (tm-30) REVERT: F 546 GLN cc_start: 0.8444 (mp10) cc_final: 0.8229 (mp10) REVERT: G 42 MET cc_start: 0.7552 (pmm) cc_final: 0.7326 (pmm) REVERT: G 157 GLU cc_start: 0.7376 (mp0) cc_final: 0.6825 (mp0) REVERT: G 160 ASP cc_start: 0.7936 (t0) cc_final: 0.7668 (t0) REVERT: G 171 ARG cc_start: 0.8230 (ttm-80) cc_final: 0.7597 (tmm-80) REVERT: G 200 GLN cc_start: 0.9132 (OUTLIER) cc_final: 0.8899 (tm-30) REVERT: G 209 LEU cc_start: 0.9379 (OUTLIER) cc_final: 0.9127 (tm) REVERT: G 232 ASN cc_start: 0.8518 (t0) cc_final: 0.8290 (t0) REVERT: G 236 GLU cc_start: 0.6621 (pp20) cc_final: 0.6284 (pp20) REVERT: G 309 LEU cc_start: 0.8708 (OUTLIER) cc_final: 0.8396 (tm) REVERT: G 337 ASN cc_start: 0.7451 (p0) cc_final: 0.7150 (p0) REVERT: G 342 ASN cc_start: 0.9103 (t0) cc_final: 0.8731 (t0) REVERT: G 358 ASN cc_start: 0.8451 (p0) cc_final: 0.8212 (p0) REVERT: G 442 GLU cc_start: 0.7671 (tm-30) cc_final: 0.7239 (tm-30) REVERT: H 48 LEU cc_start: 0.9018 (OUTLIER) cc_final: 0.8711 (pp) REVERT: H 83 ILE cc_start: 0.9108 (mp) cc_final: 0.8871 (mt) REVERT: H 118 ARG cc_start: 0.8393 (ttp-170) cc_final: 0.8104 (ttp-170) REVERT: H 156 LYS cc_start: 0.9034 (tttm) cc_final: 0.8781 (tppt) REVERT: H 158 LEU cc_start: 0.8685 (tp) cc_final: 0.8464 (tp) REVERT: H 200 GLN cc_start: 0.9224 (OUTLIER) cc_final: 0.8682 (tm-30) REVERT: H 232 ASN cc_start: 0.8634 (t0) cc_final: 0.8311 (t0) REVERT: H 233 PHE cc_start: 0.8685 (OUTLIER) cc_final: 0.7970 (m-10) REVERT: H 257 ARG cc_start: 0.8628 (OUTLIER) cc_final: 0.8232 (ppt-90) REVERT: H 261 ILE cc_start: 0.9146 (pt) cc_final: 0.8936 (pt) REVERT: H 298 ASN cc_start: 0.8519 (t0) cc_final: 0.8272 (t0) REVERT: H 342 ASN cc_start: 0.8911 (t0) cc_final: 0.8534 (t0) REVERT: H 383 LEU cc_start: 0.6620 (OUTLIER) cc_final: 0.6360 (tt) REVERT: H 410 GLU cc_start: 0.7656 (pt0) cc_final: 0.7091 (pt0) REVERT: H 491 GLU cc_start: 0.7675 (mt-10) cc_final: 0.7395 (mp0) REVERT: H 570 SER cc_start: 0.9282 (m) cc_final: 0.9016 (p) REVERT: I 42 MET cc_start: 0.8379 (pmm) cc_final: 0.8118 (pmm) REVERT: I 131 THR cc_start: 0.8930 (OUTLIER) cc_final: 0.8700 (m) REVERT: I 171 ARG cc_start: 0.7996 (ttm-80) cc_final: 0.7727 (ttp80) REVERT: I 180 LEU cc_start: 0.8843 (OUTLIER) cc_final: 0.8602 (tm) REVERT: I 200 GLN cc_start: 0.9217 (OUTLIER) cc_final: 0.8520 (tm-30) REVERT: I 217 SER cc_start: 0.9026 (m) cc_final: 0.8811 (p) REVERT: I 232 ASN cc_start: 0.8827 (t0) cc_final: 0.8504 (t0) REVERT: I 277 GLN cc_start: 0.8420 (tp40) cc_final: 0.8196 (tp40) REVERT: I 335 ASP cc_start: 0.7655 (t0) cc_final: 0.7147 (t0) REVERT: I 342 ASN cc_start: 0.8994 (t0) cc_final: 0.8720 (t0) REVERT: I 358 ASN cc_start: 0.8191 (OUTLIER) cc_final: 0.7708 (p0) REVERT: I 383 LEU cc_start: 0.5982 (OUTLIER) cc_final: 0.5706 (tt) REVERT: J 48 LEU cc_start: 0.8988 (OUTLIER) cc_final: 0.8737 (pp) REVERT: J 111 LYS cc_start: 0.8617 (mmtm) cc_final: 0.8410 (mmtp) REVERT: J 149 GLU cc_start: 0.8328 (OUTLIER) cc_final: 0.8125 (pt0) REVERT: J 150 LEU cc_start: 0.9426 (OUTLIER) cc_final: 0.9098 (mp) REVERT: J 172 MET cc_start: 0.8412 (tmm) cc_final: 0.7542 (tmm) REVERT: J 180 LEU cc_start: 0.9093 (OUTLIER) cc_final: 0.8717 (tm) REVERT: J 200 GLN cc_start: 0.9256 (OUTLIER) cc_final: 0.8725 (tm-30) REVERT: J 217 SER cc_start: 0.9005 (m) cc_final: 0.8736 (p) REVERT: J 232 ASN cc_start: 0.8667 (t0) cc_final: 0.8361 (t0) REVERT: J 233 PHE cc_start: 0.8450 (OUTLIER) cc_final: 0.7483 (m-10) REVERT: J 284 VAL cc_start: 0.8979 (p) cc_final: 0.8779 (m) REVERT: J 335 ASP cc_start: 0.7797 (t0) cc_final: 0.7393 (t0) REVERT: J 353 GLU cc_start: 0.7905 (mp0) cc_final: 0.7645 (mp0) REVERT: K 44 ARG cc_start: 0.7986 (mmm-85) cc_final: 0.7774 (ttm-80) REVERT: K 57 GLU cc_start: 0.8549 (pm20) cc_final: 0.8285 (mp0) REVERT: K 91 GLN cc_start: 0.8510 (mp10) cc_final: 0.8247 (mp10) REVERT: K 125 LYS cc_start: 0.8650 (mmtp) cc_final: 0.8322 (mptt) REVERT: K 129 ILE cc_start: 0.8823 (OUTLIER) cc_final: 0.8262 (mm) REVERT: K 158 LEU cc_start: 0.8616 (tp) cc_final: 0.8391 (tp) REVERT: K 217 SER cc_start: 0.8952 (m) cc_final: 0.8571 (p) REVERT: K 232 ASN cc_start: 0.8620 (t0) cc_final: 0.8253 (t0) REVERT: K 309 LEU cc_start: 0.8613 (OUTLIER) cc_final: 0.8303 (tm) REVERT: K 312 LYS cc_start: 0.8439 (ttmt) cc_final: 0.7898 (ttpp) REVERT: K 335 ASP cc_start: 0.7846 (t0) cc_final: 0.7326 (t0) REVERT: K 342 ASN cc_start: 0.9212 (t0) cc_final: 0.8844 (t0) REVERT: K 547 HIS cc_start: 0.8525 (m-70) cc_final: 0.8252 (m90) REVERT: L 44 ARG cc_start: 0.7796 (mmm-85) cc_final: 0.7524 (ttm-80) REVERT: L 65 ASP cc_start: 0.7967 (t70) cc_final: 0.7633 (t0) REVERT: L 66 GLU cc_start: 0.7661 (OUTLIER) cc_final: 0.7438 (pm20) REVERT: L 129 ILE cc_start: 0.9011 (pp) cc_final: 0.8578 (mm) REVERT: L 144 ILE cc_start: 0.8576 (OUTLIER) cc_final: 0.8245 (pt) REVERT: L 147 THR cc_start: 0.8666 (m) cc_final: 0.8284 (t) REVERT: L 158 LEU cc_start: 0.8775 (tp) cc_final: 0.8512 (tp) REVERT: L 171 ARG cc_start: 0.8265 (ttm-80) cc_final: 0.7366 (tmm-80) REVERT: L 200 GLN cc_start: 0.9153 (OUTLIER) cc_final: 0.8501 (tm-30) REVERT: L 217 SER cc_start: 0.9114 (m) cc_final: 0.8797 (p) REVERT: L 232 ASN cc_start: 0.8730 (t0) cc_final: 0.8420 (t0) REVERT: L 233 PHE cc_start: 0.8508 (OUTLIER) cc_final: 0.7796 (m-10) REVERT: L 277 GLN cc_start: 0.8481 (tp40) cc_final: 0.8269 (tp40) REVERT: L 298 ASN cc_start: 0.8397 (t0) cc_final: 0.8116 (t0) REVERT: L 325 TYR cc_start: 0.9054 (m-80) cc_final: 0.8747 (m-80) REVERT: L 342 ASN cc_start: 0.8924 (t0) cc_final: 0.8612 (t0) REVERT: L 405 LEU cc_start: 0.7400 (OUTLIER) cc_final: 0.6918 (mt) REVERT: L 410 GLU cc_start: 0.7461 (pt0) cc_final: 0.6962 (pt0) REVERT: L 491 GLU cc_start: 0.7927 (mp0) cc_final: 0.7349 (mp0) REVERT: M 44 ARG cc_start: 0.8123 (mmm-85) cc_final: 0.7863 (ttm-80) REVERT: M 66 GLU cc_start: 0.7480 (OUTLIER) cc_final: 0.6972 (pm20) REVERT: M 102 LEU cc_start: 0.8405 (OUTLIER) cc_final: 0.8142 (tp) REVERT: M 117 GLN cc_start: 0.8361 (mt0) cc_final: 0.8134 (mt0) REVERT: M 125 LYS cc_start: 0.8600 (mmtp) cc_final: 0.8364 (mptt) REVERT: M 131 THR cc_start: 0.8929 (OUTLIER) cc_final: 0.8662 (m) REVERT: M 145 ASN cc_start: 0.8475 (p0) cc_final: 0.8199 (p0) REVERT: M 149 GLU cc_start: 0.8593 (mt-10) cc_final: 0.8228 (pt0) REVERT: M 157 GLU cc_start: 0.7607 (mp0) cc_final: 0.7236 (mp0) REVERT: M 207 SER cc_start: 0.8783 (p) cc_final: 0.8526 (p) REVERT: M 217 SER cc_start: 0.9081 (m) cc_final: 0.8822 (p) REVERT: M 232 ASN cc_start: 0.8843 (t0) cc_final: 0.8571 (t0) REVERT: M 277 GLN cc_start: 0.8504 (tp40) cc_final: 0.8267 (tp40) REVERT: M 312 LYS cc_start: 0.8327 (ttmt) cc_final: 0.7909 (ttpp) REVERT: M 321 VAL cc_start: 0.9050 (OUTLIER) cc_final: 0.8758 (t) REVERT: M 322 LYS cc_start: 0.8493 (tmtp) cc_final: 0.8265 (tptm) REVERT: M 325 TYR cc_start: 0.8872 (m-80) cc_final: 0.8548 (m-80) REVERT: M 383 LEU cc_start: 0.5998 (OUTLIER) cc_final: 0.5729 (tt) REVERT: M 442 GLU cc_start: 0.5825 (tm-30) cc_final: 0.5399 (tm-30) REVERT: M 547 HIS cc_start: 0.8094 (m-70) cc_final: 0.7798 (m90) REVERT: N 102 LEU cc_start: 0.8083 (OUTLIER) cc_final: 0.7848 (tp) REVERT: N 122 LEU cc_start: 0.9061 (OUTLIER) cc_final: 0.8853 (mm) REVERT: N 127 GLN cc_start: 0.8230 (OUTLIER) cc_final: 0.7768 (mm110) REVERT: N 157 GLU cc_start: 0.7554 (mp0) cc_final: 0.6973 (mp0) REVERT: N 158 LEU cc_start: 0.8781 (tp) cc_final: 0.8533 (tp) REVERT: N 166 GLU cc_start: 0.8446 (pt0) cc_final: 0.7761 (pp20) REVERT: N 171 ARG cc_start: 0.7984 (ttm-80) cc_final: 0.7615 (ttp-110) REVERT: N 180 LEU cc_start: 0.9007 (OUTLIER) cc_final: 0.8656 (tm) REVERT: N 183 ASN cc_start: 0.8402 (OUTLIER) cc_final: 0.8014 (t0) REVERT: N 232 ASN cc_start: 0.8688 (t0) cc_final: 0.8397 (t0) REVERT: N 233 PHE cc_start: 0.8486 (OUTLIER) cc_final: 0.7497 (m-10) REVERT: O 157 GLU cc_start: 0.7480 (mp0) cc_final: 0.7085 (mp0) REVERT: O 172 MET cc_start: 0.7980 (tmm) cc_final: 0.7721 (tmm) REVERT: O 200 GLN cc_start: 0.9053 (OUTLIER) cc_final: 0.8228 (tm-30) REVERT: O 232 ASN cc_start: 0.8656 (t0) cc_final: 0.8403 (t0) REVERT: O 312 LYS cc_start: 0.8464 (ttmt) cc_final: 0.8119 (tttt) REVERT: O 335 ASP cc_start: 0.7640 (t0) cc_final: 0.7278 (t0) REVERT: O 342 ASN cc_start: 0.8817 (t0) cc_final: 0.8394 (t0) REVERT: O 346 ASN cc_start: 0.8947 (p0) cc_final: 0.8624 (p0) REVERT: O 358 ASN cc_start: 0.8620 (p0) cc_final: 0.8045 (p0) REVERT: O 484 TYR cc_start: 0.8090 (m-80) cc_final: 0.7882 (m-80) REVERT: O 553 ASP cc_start: 0.8319 (OUTLIER) cc_final: 0.8084 (m-30) REVERT: P 44 ARG cc_start: 0.7852 (mmm-85) cc_final: 0.7585 (ttm-80) REVERT: P 48 LEU cc_start: 0.8955 (OUTLIER) cc_final: 0.8661 (pp) REVERT: P 115 GLU cc_start: 0.7817 (tm-30) cc_final: 0.7484 (tm-30) REVERT: P 149 GLU cc_start: 0.8382 (mt-10) cc_final: 0.8144 (pt0) REVERT: P 171 ARG cc_start: 0.7930 (ttm-80) cc_final: 0.7690 (ttp80) REVERT: P 200 GLN cc_start: 0.9149 (OUTLIER) cc_final: 0.8555 (tm-30) REVERT: P 217 SER cc_start: 0.9206 (m) cc_final: 0.8904 (p) REVERT: P 232 ASN cc_start: 0.8779 (t0) cc_final: 0.8528 (t0) REVERT: P 233 PHE cc_start: 0.8494 (OUTLIER) cc_final: 0.7998 (m-10) REVERT: P 342 ASN cc_start: 0.8759 (t0) cc_final: 0.8380 (t0) REVERT: P 383 LEU cc_start: 0.6890 (OUTLIER) cc_final: 0.6683 (tt) REVERT: P 570 SER cc_start: 0.9171 (m) cc_final: 0.8827 (p) outliers start: 780 outliers final: 556 residues processed: 2437 average time/residue: 0.5866 time to fit residues: 2550.1499 Evaluate side-chains 2532 residues out of total 7648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 620 poor density : 1912 time to evaluate : 5.838 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 VAL Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 48 LEU Chi-restraints excluded: chain A residue 70 ILE Chi-restraints excluded: chain A residue 83 ILE Chi-restraints excluded: chain A residue 94 THR Chi-restraints excluded: chain A residue 95 SER Chi-restraints excluded: chain A residue 102 LEU Chi-restraints excluded: chain A residue 129 ILE Chi-restraints excluded: chain A residue 133 VAL Chi-restraints excluded: chain A residue 134 GLN Chi-restraints excluded: chain A residue 142 VAL Chi-restraints excluded: chain A residue 149 GLU Chi-restraints excluded: chain A residue 151 SER Chi-restraints excluded: chain A residue 190 THR Chi-restraints excluded: chain A residue 230 THR Chi-restraints excluded: chain A residue 233 PHE Chi-restraints excluded: chain A residue 244 VAL Chi-restraints excluded: chain A residue 246 THR Chi-restraints excluded: chain A residue 257 ARG Chi-restraints excluded: chain A residue 270 ILE Chi-restraints excluded: chain A residue 284 VAL Chi-restraints excluded: chain A residue 309 LEU Chi-restraints excluded: chain A residue 317 VAL Chi-restraints excluded: chain A residue 319 THR Chi-restraints excluded: chain A residue 347 THR Chi-restraints excluded: chain A residue 378 LEU Chi-restraints excluded: chain A residue 380 CYS Chi-restraints excluded: chain A residue 405 LEU Chi-restraints excluded: chain A residue 490 PHE Chi-restraints excluded: chain A residue 495 VAL Chi-restraints excluded: chain A residue 497 VAL Chi-restraints excluded: chain A residue 551 ILE Chi-restraints excluded: chain A residue 558 SER Chi-restraints excluded: chain A residue 561 VAL Chi-restraints excluded: chain A residue 570 SER Chi-restraints excluded: chain A residue 584 LEU Chi-restraints excluded: chain B residue 17 CYS Chi-restraints excluded: chain B residue 23 LEU Chi-restraints excluded: chain B residue 45 VAL Chi-restraints excluded: chain B residue 48 LEU Chi-restraints excluded: chain B residue 57 GLU Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 94 THR Chi-restraints excluded: chain B residue 95 SER Chi-restraints excluded: chain B residue 122 LEU Chi-restraints excluded: chain B residue 124 VAL Chi-restraints excluded: chain B residue 130 THR Chi-restraints excluded: chain B residue 133 VAL Chi-restraints excluded: chain B residue 142 VAL Chi-restraints excluded: chain B residue 148 LEU Chi-restraints excluded: chain B residue 149 GLU Chi-restraints excluded: chain B residue 180 LEU Chi-restraints excluded: chain B residue 189 THR Chi-restraints excluded: chain B residue 190 THR Chi-restraints excluded: chain B residue 193 ASP Chi-restraints excluded: chain B residue 209 LEU Chi-restraints excluded: chain B residue 233 PHE Chi-restraints excluded: chain B residue 244 VAL Chi-restraints excluded: chain B residue 246 THR Chi-restraints excluded: chain B residue 250 LEU Chi-restraints excluded: chain B residue 261 ILE Chi-restraints excluded: chain B residue 270 ILE Chi-restraints excluded: chain B residue 284 VAL Chi-restraints excluded: chain B residue 309 LEU Chi-restraints excluded: chain B residue 317 VAL Chi-restraints excluded: chain B residue 329 THR Chi-restraints excluded: chain B residue 347 THR Chi-restraints excluded: chain B residue 358 ASN Chi-restraints excluded: chain B residue 378 LEU Chi-restraints excluded: chain B residue 380 CYS Chi-restraints excluded: chain B residue 405 LEU Chi-restraints excluded: chain B residue 490 PHE Chi-restraints excluded: chain B residue 551 ILE Chi-restraints excluded: chain B residue 584 LEU Chi-restraints excluded: chain C residue 28 VAL Chi-restraints excluded: chain C residue 45 VAL Chi-restraints excluded: chain C residue 48 LEU Chi-restraints excluded: chain C residue 84 LEU Chi-restraints excluded: chain C residue 95 SER Chi-restraints excluded: chain C residue 102 LEU Chi-restraints excluded: chain C residue 113 SER Chi-restraints excluded: chain C residue 124 VAL Chi-restraints excluded: chain C residue 130 THR Chi-restraints excluded: chain C residue 133 VAL Chi-restraints excluded: chain C residue 142 VAL Chi-restraints excluded: chain C residue 149 GLU Chi-restraints excluded: chain C residue 163 ASP Chi-restraints excluded: chain C residue 189 THR Chi-restraints excluded: chain C residue 190 THR Chi-restraints excluded: chain C residue 193 ASP Chi-restraints excluded: chain C residue 199 ILE Chi-restraints excluded: chain C residue 230 THR Chi-restraints excluded: chain C residue 243 ASN Chi-restraints excluded: chain C residue 246 THR Chi-restraints excluded: chain C residue 250 LEU Chi-restraints excluded: chain C residue 271 THR Chi-restraints excluded: chain C residue 289 SER Chi-restraints excluded: chain C residue 297 ILE Chi-restraints excluded: chain C residue 309 LEU Chi-restraints excluded: chain C residue 313 VAL Chi-restraints excluded: chain C residue 327 PHE Chi-restraints excluded: chain C residue 336 LEU Chi-restraints excluded: chain C residue 347 THR Chi-restraints excluded: chain C residue 364 VAL Chi-restraints excluded: chain C residue 378 LEU Chi-restraints excluded: chain C residue 380 CYS Chi-restraints excluded: chain C residue 390 THR Chi-restraints excluded: chain C residue 405 LEU Chi-restraints excluded: chain C residue 490 PHE Chi-restraints excluded: chain C residue 495 VAL Chi-restraints excluded: chain C residue 497 VAL Chi-restraints excluded: chain C residue 545 SER Chi-restraints excluded: chain C residue 551 ILE Chi-restraints excluded: chain C residue 558 SER Chi-restraints excluded: chain C residue 561 VAL Chi-restraints excluded: chain D residue 28 VAL Chi-restraints excluded: chain D residue 45 VAL Chi-restraints excluded: chain D residue 48 LEU Chi-restraints excluded: chain D residue 84 LEU Chi-restraints excluded: chain D residue 95 SER Chi-restraints excluded: chain D residue 102 LEU Chi-restraints excluded: chain D residue 123 GLN Chi-restraints excluded: chain D residue 124 VAL Chi-restraints excluded: chain D residue 130 THR Chi-restraints excluded: chain D residue 133 VAL Chi-restraints excluded: chain D residue 142 VAL Chi-restraints excluded: chain D residue 149 GLU Chi-restraints excluded: chain D residue 190 THR Chi-restraints excluded: chain D residue 199 ILE Chi-restraints excluded: chain D residue 209 LEU Chi-restraints excluded: chain D residue 222 SER Chi-restraints excluded: chain D residue 230 THR Chi-restraints excluded: chain D residue 233 PHE Chi-restraints excluded: chain D residue 244 VAL Chi-restraints excluded: chain D residue 257 ARG Chi-restraints excluded: chain D residue 270 ILE Chi-restraints excluded: chain D residue 289 SER Chi-restraints excluded: chain D residue 309 LEU Chi-restraints excluded: chain D residue 313 VAL Chi-restraints excluded: chain D residue 317 VAL Chi-restraints excluded: chain D residue 327 PHE Chi-restraints excluded: chain D residue 329 THR Chi-restraints excluded: chain D residue 347 THR Chi-restraints excluded: chain D residue 358 ASN Chi-restraints excluded: chain D residue 364 VAL Chi-restraints excluded: chain D residue 380 CYS Chi-restraints excluded: chain D residue 390 THR Chi-restraints excluded: chain D residue 405 LEU Chi-restraints excluded: chain D residue 490 PHE Chi-restraints excluded: chain D residue 495 VAL Chi-restraints excluded: chain D residue 497 VAL Chi-restraints excluded: chain D residue 540 CYS Chi-restraints excluded: chain D residue 551 ILE Chi-restraints excluded: chain D residue 561 VAL Chi-restraints excluded: chain D residue 570 SER Chi-restraints excluded: chain E residue 28 VAL Chi-restraints excluded: chain E residue 45 VAL Chi-restraints excluded: chain E residue 48 LEU Chi-restraints excluded: chain E residue 124 VAL Chi-restraints excluded: chain E residue 129 ILE Chi-restraints excluded: chain E residue 131 THR Chi-restraints excluded: chain E residue 133 VAL Chi-restraints excluded: chain E residue 142 VAL Chi-restraints excluded: chain E residue 192 VAL Chi-restraints excluded: chain E residue 200 GLN Chi-restraints excluded: chain E residue 230 THR Chi-restraints excluded: chain E residue 233 PHE Chi-restraints excluded: chain E residue 246 THR Chi-restraints excluded: chain E residue 257 ARG Chi-restraints excluded: chain E residue 270 ILE Chi-restraints excluded: chain E residue 271 THR Chi-restraints excluded: chain E residue 280 THR Chi-restraints excluded: chain E residue 284 VAL Chi-restraints excluded: chain E residue 289 SER Chi-restraints excluded: chain E residue 297 ILE Chi-restraints excluded: chain E residue 309 LEU Chi-restraints excluded: chain E residue 317 VAL Chi-restraints excluded: chain E residue 319 THR Chi-restraints excluded: chain E residue 336 LEU Chi-restraints excluded: chain E residue 347 THR Chi-restraints excluded: chain E residue 351 SER Chi-restraints excluded: chain E residue 378 LEU Chi-restraints excluded: chain E residue 380 CYS Chi-restraints excluded: chain E residue 405 LEU Chi-restraints excluded: chain E residue 490 PHE Chi-restraints excluded: chain E residue 495 VAL Chi-restraints excluded: chain E residue 497 VAL Chi-restraints excluded: chain E residue 551 ILE Chi-restraints excluded: chain E residue 561 VAL Chi-restraints excluded: chain E residue 570 SER Chi-restraints excluded: chain E residue 584 LEU Chi-restraints excluded: chain F residue 48 LEU Chi-restraints excluded: chain F residue 70 ILE Chi-restraints excluded: chain F residue 84 LEU Chi-restraints excluded: chain F residue 94 THR Chi-restraints excluded: chain F residue 95 SER Chi-restraints excluded: chain F residue 130 THR Chi-restraints excluded: chain F residue 142 VAL Chi-restraints excluded: chain F residue 148 LEU Chi-restraints excluded: chain F residue 149 GLU Chi-restraints excluded: chain F residue 151 SER Chi-restraints excluded: chain F residue 189 THR Chi-restraints excluded: chain F residue 190 THR Chi-restraints excluded: chain F residue 192 VAL Chi-restraints excluded: chain F residue 200 GLN Chi-restraints excluded: chain F residue 230 THR Chi-restraints excluded: chain F residue 233 PHE Chi-restraints excluded: chain F residue 244 VAL Chi-restraints excluded: chain F residue 246 THR Chi-restraints excluded: chain F residue 261 ILE Chi-restraints excluded: chain F residue 270 ILE Chi-restraints excluded: chain F residue 271 THR Chi-restraints excluded: chain F residue 309 LEU Chi-restraints excluded: chain F residue 317 VAL Chi-restraints excluded: chain F residue 327 PHE Chi-restraints excluded: chain F residue 329 THR Chi-restraints excluded: chain F residue 347 THR Chi-restraints excluded: chain F residue 358 ASN Chi-restraints excluded: chain F residue 364 VAL Chi-restraints excluded: chain F residue 378 LEU Chi-restraints excluded: chain F residue 380 CYS Chi-restraints excluded: chain F residue 479 SER Chi-restraints excluded: chain F residue 489 LEU Chi-restraints excluded: chain F residue 490 PHE Chi-restraints excluded: chain F residue 497 VAL Chi-restraints excluded: chain F residue 551 ILE Chi-restraints excluded: chain F residue 557 VAL Chi-restraints excluded: chain G residue 28 VAL Chi-restraints excluded: chain G residue 45 VAL Chi-restraints excluded: chain G residue 47 GLU Chi-restraints excluded: chain G residue 52 ASN Chi-restraints excluded: chain G residue 84 LEU Chi-restraints excluded: chain G residue 102 LEU Chi-restraints excluded: chain G residue 113 SER Chi-restraints excluded: chain G residue 124 VAL Chi-restraints excluded: chain G residue 130 THR Chi-restraints excluded: chain G residue 133 VAL Chi-restraints excluded: chain G residue 149 GLU Chi-restraints excluded: chain G residue 163 ASP Chi-restraints excluded: chain G residue 189 THR Chi-restraints excluded: chain G residue 190 THR Chi-restraints excluded: chain G residue 199 ILE Chi-restraints excluded: chain G residue 200 GLN Chi-restraints excluded: chain G residue 209 LEU Chi-restraints excluded: chain G residue 217 SER Chi-restraints excluded: chain G residue 230 THR Chi-restraints excluded: chain G residue 246 THR Chi-restraints excluded: chain G residue 250 LEU Chi-restraints excluded: chain G residue 258 VAL Chi-restraints excluded: chain G residue 289 SER Chi-restraints excluded: chain G residue 305 LEU Chi-restraints excluded: chain G residue 309 LEU Chi-restraints excluded: chain G residue 336 LEU Chi-restraints excluded: chain G residue 347 THR Chi-restraints excluded: chain G residue 364 VAL Chi-restraints excluded: chain G residue 378 LEU Chi-restraints excluded: chain G residue 380 CYS Chi-restraints excluded: chain G residue 390 THR Chi-restraints excluded: chain G residue 405 LEU Chi-restraints excluded: chain G residue 490 PHE Chi-restraints excluded: chain G residue 497 VAL Chi-restraints excluded: chain G residue 551 ILE Chi-restraints excluded: chain G residue 561 VAL Chi-restraints excluded: chain H residue 28 VAL Chi-restraints excluded: chain H residue 45 VAL Chi-restraints excluded: chain H residue 48 LEU Chi-restraints excluded: chain H residue 67 ILE Chi-restraints excluded: chain H residue 84 LEU Chi-restraints excluded: chain H residue 95 SER Chi-restraints excluded: chain H residue 102 LEU Chi-restraints excluded: chain H residue 122 LEU Chi-restraints excluded: chain H residue 124 VAL Chi-restraints excluded: chain H residue 130 THR Chi-restraints excluded: chain H residue 133 VAL Chi-restraints excluded: chain H residue 142 VAL Chi-restraints excluded: chain H residue 163 ASP Chi-restraints excluded: chain H residue 189 THR Chi-restraints excluded: chain H residue 190 THR Chi-restraints excluded: chain H residue 199 ILE Chi-restraints excluded: chain H residue 200 GLN Chi-restraints excluded: chain H residue 209 LEU Chi-restraints excluded: chain H residue 217 SER Chi-restraints excluded: chain H residue 222 SER Chi-restraints excluded: chain H residue 230 THR Chi-restraints excluded: chain H residue 233 PHE Chi-restraints excluded: chain H residue 244 VAL Chi-restraints excluded: chain H residue 246 THR Chi-restraints excluded: chain H residue 257 ARG Chi-restraints excluded: chain H residue 270 ILE Chi-restraints excluded: chain H residue 271 THR Chi-restraints excluded: chain H residue 284 VAL Chi-restraints excluded: chain H residue 289 SER Chi-restraints excluded: chain H residue 317 VAL Chi-restraints excluded: chain H residue 327 PHE Chi-restraints excluded: chain H residue 347 THR Chi-restraints excluded: chain H residue 364 VAL Chi-restraints excluded: chain H residue 378 LEU Chi-restraints excluded: chain H residue 380 CYS Chi-restraints excluded: chain H residue 383 LEU Chi-restraints excluded: chain H residue 390 THR Chi-restraints excluded: chain H residue 405 LEU Chi-restraints excluded: chain H residue 490 PHE Chi-restraints excluded: chain H residue 551 ILE Chi-restraints excluded: chain H residue 557 VAL Chi-restraints excluded: chain H residue 561 VAL Chi-restraints excluded: chain I residue 28 VAL Chi-restraints excluded: chain I residue 45 VAL Chi-restraints excluded: chain I residue 47 GLU Chi-restraints excluded: chain I residue 57 GLU Chi-restraints excluded: chain I residue 66 GLU Chi-restraints excluded: chain I residue 70 ILE Chi-restraints excluded: chain I residue 78 GLU Chi-restraints excluded: chain I residue 84 LEU Chi-restraints excluded: chain I residue 95 SER Chi-restraints excluded: chain I residue 131 THR Chi-restraints excluded: chain I residue 133 VAL Chi-restraints excluded: chain I residue 142 VAL Chi-restraints excluded: chain I residue 148 LEU Chi-restraints excluded: chain I residue 163 ASP Chi-restraints excluded: chain I residue 180 LEU Chi-restraints excluded: chain I residue 193 ASP Chi-restraints excluded: chain I residue 200 GLN Chi-restraints excluded: chain I residue 230 THR Chi-restraints excluded: chain I residue 233 PHE Chi-restraints excluded: chain I residue 246 THR Chi-restraints excluded: chain I residue 270 ILE Chi-restraints excluded: chain I residue 271 THR Chi-restraints excluded: chain I residue 289 SER Chi-restraints excluded: chain I residue 309 LEU Chi-restraints excluded: chain I residue 317 VAL Chi-restraints excluded: chain I residue 336 LEU Chi-restraints excluded: chain I residue 347 THR Chi-restraints excluded: chain I residue 358 ASN Chi-restraints excluded: chain I residue 378 LEU Chi-restraints excluded: chain I residue 380 CYS Chi-restraints excluded: chain I residue 383 LEU Chi-restraints excluded: chain I residue 405 LEU Chi-restraints excluded: chain I residue 490 PHE Chi-restraints excluded: chain I residue 495 VAL Chi-restraints excluded: chain I residue 497 VAL Chi-restraints excluded: chain I residue 540 CYS Chi-restraints excluded: chain I residue 546 GLN Chi-restraints excluded: chain I residue 551 ILE Chi-restraints excluded: chain I residue 557 VAL Chi-restraints excluded: chain J residue 17 CYS Chi-restraints excluded: chain J residue 45 VAL Chi-restraints excluded: chain J residue 48 LEU Chi-restraints excluded: chain J residue 57 GLU Chi-restraints excluded: chain J residue 66 GLU Chi-restraints excluded: chain J residue 70 ILE Chi-restraints excluded: chain J residue 84 LEU Chi-restraints excluded: chain J residue 94 THR Chi-restraints excluded: chain J residue 95 SER Chi-restraints excluded: chain J residue 113 SER Chi-restraints excluded: chain J residue 126 ASP Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 133 VAL Chi-restraints excluded: chain J residue 142 VAL Chi-restraints excluded: chain J residue 149 GLU Chi-restraints excluded: chain J residue 150 LEU Chi-restraints excluded: chain J residue 163 ASP Chi-restraints excluded: chain J residue 180 LEU Chi-restraints excluded: chain J residue 189 THR Chi-restraints excluded: chain J residue 190 THR Chi-restraints excluded: chain J residue 200 GLN Chi-restraints excluded: chain J residue 209 LEU Chi-restraints excluded: chain J residue 230 THR Chi-restraints excluded: chain J residue 233 PHE Chi-restraints excluded: chain J residue 244 VAL Chi-restraints excluded: chain J residue 246 THR Chi-restraints excluded: chain J residue 258 VAL Chi-restraints excluded: chain J residue 270 ILE Chi-restraints excluded: chain J residue 271 THR Chi-restraints excluded: chain J residue 280 THR Chi-restraints excluded: chain J residue 309 LEU Chi-restraints excluded: chain J residue 317 VAL Chi-restraints excluded: chain J residue 327 PHE Chi-restraints excluded: chain J residue 347 THR Chi-restraints excluded: chain J residue 364 VAL Chi-restraints excluded: chain J residue 378 LEU Chi-restraints excluded: chain J residue 380 CYS Chi-restraints excluded: chain J residue 405 LEU Chi-restraints excluded: chain J residue 490 PHE Chi-restraints excluded: chain J residue 495 VAL Chi-restraints excluded: chain J residue 517 CYS Chi-restraints excluded: chain J residue 551 ILE Chi-restraints excluded: chain J residue 557 VAL Chi-restraints excluded: chain K residue 28 VAL Chi-restraints excluded: chain K residue 102 LEU Chi-restraints excluded: chain K residue 113 SER Chi-restraints excluded: chain K residue 124 VAL Chi-restraints excluded: chain K residue 129 ILE Chi-restraints excluded: chain K residue 130 THR Chi-restraints excluded: chain K residue 133 VAL Chi-restraints excluded: chain K residue 142 VAL Chi-restraints excluded: chain K residue 151 SER Chi-restraints excluded: chain K residue 189 THR Chi-restraints excluded: chain K residue 190 THR Chi-restraints excluded: chain K residue 199 ILE Chi-restraints excluded: chain K residue 200 GLN Chi-restraints excluded: chain K residue 209 LEU Chi-restraints excluded: chain K residue 230 THR Chi-restraints excluded: chain K residue 233 PHE Chi-restraints excluded: chain K residue 244 VAL Chi-restraints excluded: chain K residue 246 THR Chi-restraints excluded: chain K residue 280 THR Chi-restraints excluded: chain K residue 309 LEU Chi-restraints excluded: chain K residue 317 VAL Chi-restraints excluded: chain K residue 328 ASN Chi-restraints excluded: chain K residue 336 LEU Chi-restraints excluded: chain K residue 347 THR Chi-restraints excluded: chain K residue 364 VAL Chi-restraints excluded: chain K residue 378 LEU Chi-restraints excluded: chain K residue 380 CYS Chi-restraints excluded: chain K residue 405 LEU Chi-restraints excluded: chain K residue 490 PHE Chi-restraints excluded: chain K residue 545 SER Chi-restraints excluded: chain K residue 551 ILE Chi-restraints excluded: chain K residue 557 VAL Chi-restraints excluded: chain L residue 28 VAL Chi-restraints excluded: chain L residue 45 VAL Chi-restraints excluded: chain L residue 48 LEU Chi-restraints excluded: chain L residue 66 GLU Chi-restraints excluded: chain L residue 84 LEU Chi-restraints excluded: chain L residue 94 THR Chi-restraints excluded: chain L residue 95 SER Chi-restraints excluded: chain L residue 97 SER Chi-restraints excluded: chain L residue 102 LEU Chi-restraints excluded: chain L residue 124 VAL Chi-restraints excluded: chain L residue 130 THR Chi-restraints excluded: chain L residue 133 VAL Chi-restraints excluded: chain L residue 139 VAL Chi-restraints excluded: chain L residue 142 VAL Chi-restraints excluded: chain L residue 144 ILE Chi-restraints excluded: chain L residue 189 THR Chi-restraints excluded: chain L residue 190 THR Chi-restraints excluded: chain L residue 199 ILE Chi-restraints excluded: chain L residue 200 GLN Chi-restraints excluded: chain L residue 209 LEU Chi-restraints excluded: chain L residue 222 SER Chi-restraints excluded: chain L residue 230 THR Chi-restraints excluded: chain L residue 233 PHE Chi-restraints excluded: chain L residue 244 VAL Chi-restraints excluded: chain L residue 246 THR Chi-restraints excluded: chain L residue 270 ILE Chi-restraints excluded: chain L residue 279 ILE Chi-restraints excluded: chain L residue 317 VAL Chi-restraints excluded: chain L residue 327 PHE Chi-restraints excluded: chain L residue 336 LEU Chi-restraints excluded: chain L residue 347 THR Chi-restraints excluded: chain L residue 356 MET Chi-restraints excluded: chain L residue 364 VAL Chi-restraints excluded: chain L residue 378 LEU Chi-restraints excluded: chain L residue 380 CYS Chi-restraints excluded: chain L residue 405 LEU Chi-restraints excluded: chain L residue 490 PHE Chi-restraints excluded: chain L residue 551 ILE Chi-restraints excluded: chain L residue 561 VAL Chi-restraints excluded: chain M residue 28 VAL Chi-restraints excluded: chain M residue 37 LEU Chi-restraints excluded: chain M residue 45 VAL Chi-restraints excluded: chain M residue 57 GLU Chi-restraints excluded: chain M residue 66 GLU Chi-restraints excluded: chain M residue 84 LEU Chi-restraints excluded: chain M residue 94 THR Chi-restraints excluded: chain M residue 95 SER Chi-restraints excluded: chain M residue 102 LEU Chi-restraints excluded: chain M residue 124 VAL Chi-restraints excluded: chain M residue 131 THR Chi-restraints excluded: chain M residue 133 VAL Chi-restraints excluded: chain M residue 142 VAL Chi-restraints excluded: chain M residue 151 SER Chi-restraints excluded: chain M residue 163 ASP Chi-restraints excluded: chain M residue 165 LEU Chi-restraints excluded: chain M residue 193 ASP Chi-restraints excluded: chain M residue 230 THR Chi-restraints excluded: chain M residue 233 PHE Chi-restraints excluded: chain M residue 246 THR Chi-restraints excluded: chain M residue 270 ILE Chi-restraints excluded: chain M residue 271 THR Chi-restraints excluded: chain M residue 280 THR Chi-restraints excluded: chain M residue 309 LEU Chi-restraints excluded: chain M residue 317 VAL Chi-restraints excluded: chain M residue 321 VAL Chi-restraints excluded: chain M residue 347 THR Chi-restraints excluded: chain M residue 364 VAL Chi-restraints excluded: chain M residue 378 LEU Chi-restraints excluded: chain M residue 380 CYS Chi-restraints excluded: chain M residue 383 LEU Chi-restraints excluded: chain M residue 405 LEU Chi-restraints excluded: chain M residue 490 PHE Chi-restraints excluded: chain M residue 495 VAL Chi-restraints excluded: chain M residue 516 SER Chi-restraints excluded: chain M residue 546 GLN Chi-restraints excluded: chain M residue 561 VAL Chi-restraints excluded: chain N residue 17 CYS Chi-restraints excluded: chain N residue 45 VAL Chi-restraints excluded: chain N residue 48 LEU Chi-restraints excluded: chain N residue 49 THR Chi-restraints excluded: chain N residue 66 GLU Chi-restraints excluded: chain N residue 70 ILE Chi-restraints excluded: chain N residue 84 LEU Chi-restraints excluded: chain N residue 94 THR Chi-restraints excluded: chain N residue 95 SER Chi-restraints excluded: chain N residue 102 LEU Chi-restraints excluded: chain N residue 104 LEU Chi-restraints excluded: chain N residue 122 LEU Chi-restraints excluded: chain N residue 124 VAL Chi-restraints excluded: chain N residue 127 GLN Chi-restraints excluded: chain N residue 130 THR Chi-restraints excluded: chain N residue 133 VAL Chi-restraints excluded: chain N residue 142 VAL Chi-restraints excluded: chain N residue 180 LEU Chi-restraints excluded: chain N residue 183 ASN Chi-restraints excluded: chain N residue 189 THR Chi-restraints excluded: chain N residue 190 THR Chi-restraints excluded: chain N residue 209 LEU Chi-restraints excluded: chain N residue 219 VAL Chi-restraints excluded: chain N residue 230 THR Chi-restraints excluded: chain N residue 233 PHE Chi-restraints excluded: chain N residue 244 VAL Chi-restraints excluded: chain N residue 246 THR Chi-restraints excluded: chain N residue 309 LEU Chi-restraints excluded: chain N residue 317 VAL Chi-restraints excluded: chain N residue 336 LEU Chi-restraints excluded: chain N residue 347 THR Chi-restraints excluded: chain N residue 378 LEU Chi-restraints excluded: chain N residue 380 CYS Chi-restraints excluded: chain N residue 405 LEU Chi-restraints excluded: chain N residue 490 PHE Chi-restraints excluded: chain N residue 495 VAL Chi-restraints excluded: chain N residue 517 CYS Chi-restraints excluded: chain N residue 551 ILE Chi-restraints excluded: chain N residue 557 VAL Chi-restraints excluded: chain O residue 28 VAL Chi-restraints excluded: chain O residue 29 LEU Chi-restraints excluded: chain O residue 45 VAL Chi-restraints excluded: chain O residue 48 LEU Chi-restraints excluded: chain O residue 49 THR Chi-restraints excluded: chain O residue 102 LEU Chi-restraints excluded: chain O residue 122 LEU Chi-restraints excluded: chain O residue 130 THR Chi-restraints excluded: chain O residue 133 VAL Chi-restraints excluded: chain O residue 142 VAL Chi-restraints excluded: chain O residue 189 THR Chi-restraints excluded: chain O residue 190 THR Chi-restraints excluded: chain O residue 199 ILE Chi-restraints excluded: chain O residue 200 GLN Chi-restraints excluded: chain O residue 230 THR Chi-restraints excluded: chain O residue 233 PHE Chi-restraints excluded: chain O residue 244 VAL Chi-restraints excluded: chain O residue 246 THR Chi-restraints excluded: chain O residue 250 LEU Chi-restraints excluded: chain O residue 257 ARG Chi-restraints excluded: chain O residue 271 THR Chi-restraints excluded: chain O residue 284 VAL Chi-restraints excluded: chain O residue 289 SER Chi-restraints excluded: chain O residue 297 ILE Chi-restraints excluded: chain O residue 305 LEU Chi-restraints excluded: chain O residue 327 PHE Chi-restraints excluded: chain O residue 336 LEU Chi-restraints excluded: chain O residue 338 SER Chi-restraints excluded: chain O residue 347 THR Chi-restraints excluded: chain O residue 364 VAL Chi-restraints excluded: chain O residue 378 LEU Chi-restraints excluded: chain O residue 380 CYS Chi-restraints excluded: chain O residue 390 THR Chi-restraints excluded: chain O residue 405 LEU Chi-restraints excluded: chain O residue 490 PHE Chi-restraints excluded: chain O residue 495 VAL Chi-restraints excluded: chain O residue 550 LEU Chi-restraints excluded: chain O residue 553 ASP Chi-restraints excluded: chain O residue 558 SER Chi-restraints excluded: chain O residue 561 VAL Chi-restraints excluded: chain O residue 584 LEU Chi-restraints excluded: chain P residue 28 VAL Chi-restraints excluded: chain P residue 45 VAL Chi-restraints excluded: chain P residue 48 LEU Chi-restraints excluded: chain P residue 82 GLU Chi-restraints excluded: chain P residue 95 SER Chi-restraints excluded: chain P residue 102 LEU Chi-restraints excluded: chain P residue 122 LEU Chi-restraints excluded: chain P residue 124 VAL Chi-restraints excluded: chain P residue 130 THR Chi-restraints excluded: chain P residue 133 VAL Chi-restraints excluded: chain P residue 142 VAL Chi-restraints excluded: chain P residue 144 ILE Chi-restraints excluded: chain P residue 189 THR Chi-restraints excluded: chain P residue 190 THR Chi-restraints excluded: chain P residue 199 ILE Chi-restraints excluded: chain P residue 200 GLN Chi-restraints excluded: chain P residue 209 LEU Chi-restraints excluded: chain P residue 222 SER Chi-restraints excluded: chain P residue 230 THR Chi-restraints excluded: chain P residue 233 PHE Chi-restraints excluded: chain P residue 244 VAL Chi-restraints excluded: chain P residue 246 THR Chi-restraints excluded: chain P residue 257 ARG Chi-restraints excluded: chain P residue 270 ILE Chi-restraints excluded: chain P residue 279 ILE Chi-restraints excluded: chain P residue 280 THR Chi-restraints excluded: chain P residue 284 VAL Chi-restraints excluded: chain P residue 298 ASN Chi-restraints excluded: chain P residue 309 LEU Chi-restraints excluded: chain P residue 317 VAL Chi-restraints excluded: chain P residue 327 PHE Chi-restraints excluded: chain P residue 329 THR Chi-restraints excluded: chain P residue 347 THR Chi-restraints excluded: chain P residue 364 VAL Chi-restraints excluded: chain P residue 378 LEU Chi-restraints excluded: chain P residue 380 CYS Chi-restraints excluded: chain P residue 383 LEU Chi-restraints excluded: chain P residue 390 THR Chi-restraints excluded: chain P residue 405 LEU Chi-restraints excluded: chain P residue 490 PHE Chi-restraints excluded: chain P residue 509 VAL Chi-restraints excluded: chain P residue 550 LEU Chi-restraints excluded: chain P residue 557 VAL Chi-restraints excluded: chain P residue 561 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 864 random chunks: chunk 776 optimal weight: 4.9990 chunk 590 optimal weight: 6.9990 chunk 407 optimal weight: 1.9990 chunk 87 optimal weight: 4.9990 chunk 375 optimal weight: 2.9990 chunk 527 optimal weight: 5.9990 chunk 788 optimal weight: 0.0670 chunk 835 optimal weight: 0.0980 chunk 412 optimal weight: 5.9990 chunk 747 optimal weight: 6.9990 chunk 225 optimal weight: 3.9990 overall best weight: 1.8324 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 19 ASN ** A 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 117 GLN A 276 GLN A 403 HIS ** B 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 276 GLN ** C 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 476 ASN E 36 ASN ** E 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 39 ASN ** F 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 169 GLN ** G 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 403 HIS I 39 ASN I 117 GLN ** I 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 228 GLN J 39 ASN K 134 GLN ** K 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 407 GLN ** L 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 19 ASN M 183 ASN M 476 ASN N 109 ASN N 117 GLN N 183 ASN O 72 GLN O 169 GLN P 19 ASN ** P 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8100 moved from start: 0.2657 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.076 69952 Z= 0.325 Angle : 0.711 11.067 94992 Z= 0.359 Chirality : 0.048 0.253 10784 Planarity : 0.004 0.045 12384 Dihedral : 9.723 59.988 11095 Min Nonbonded Distance : 2.162 Molprobity Statistics. All-atom Clashscore : 8.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 13.56 % Favored : 86.44 % Rotamer: Outliers : 10.55 % Allowed : 23.38 % Favored : 66.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.66 (0.08), residues: 8576 helix: -1.76 (0.13), residues: 1504 sheet: -2.73 (0.13), residues: 1440 loop : -2.68 (0.08), residues: 5632 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP F 34 HIS 0.004 0.001 HIS P 294 PHE 0.031 0.002 PHE O 515 TYR 0.014 0.002 TYR B 96 ARG 0.012 0.000 ARG M 118 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17152 Ramachandran restraints generated. 8576 Oldfield, 0 Emsley, 8576 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17152 Ramachandran restraints generated. 8576 Oldfield, 0 Emsley, 8576 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2733 residues out of total 7648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 802 poor density : 1931 time to evaluate : 5.891 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: A 27 GLU cc_start: 0.7375 (pt0) cc_final: 0.7118 (pt0) REVERT: A 44 ARG cc_start: 0.8050 (mmm-85) cc_final: 0.7736 (ttm-80) REVERT: A 48 LEU cc_start: 0.8842 (OUTLIER) cc_final: 0.8519 (pp) REVERT: A 102 LEU cc_start: 0.8465 (OUTLIER) cc_final: 0.8049 (tp) REVERT: A 149 GLU cc_start: 0.8512 (OUTLIER) cc_final: 0.8146 (pt0) REVERT: A 169 GLN cc_start: 0.6689 (mp10) cc_final: 0.5763 (mp10) REVERT: A 232 ASN cc_start: 0.8842 (t0) cc_final: 0.8514 (t0) REVERT: A 236 GLU cc_start: 0.6081 (pp20) cc_final: 0.5823 (pp20) REVERT: A 312 LYS cc_start: 0.8365 (ttmt) cc_final: 0.7946 (ttpt) REVERT: A 325 TYR cc_start: 0.8797 (m-80) cc_final: 0.8542 (m-80) REVERT: A 335 ASP cc_start: 0.7885 (t0) cc_final: 0.7378 (t0) REVERT: A 491 GLU cc_start: 0.7822 (mt-10) cc_final: 0.7514 (mp0) REVERT: A 547 HIS cc_start: 0.8311 (m-70) cc_final: 0.7993 (m90) REVERT: B 44 ARG cc_start: 0.7959 (mmm-85) cc_final: 0.7678 (ttm-80) REVERT: B 48 LEU cc_start: 0.8828 (OUTLIER) cc_final: 0.8567 (pp) REVERT: B 157 GLU cc_start: 0.7485 (mp0) cc_final: 0.6981 (mp0) REVERT: B 160 ASP cc_start: 0.7575 (t0) cc_final: 0.7348 (t0) REVERT: B 180 LEU cc_start: 0.8970 (OUTLIER) cc_final: 0.8712 (tm) REVERT: B 183 ASN cc_start: 0.8294 (m-40) cc_final: 0.7882 (t0) REVERT: B 233 PHE cc_start: 0.8327 (OUTLIER) cc_final: 0.7558 (m-10) REVERT: B 250 LEU cc_start: 0.8921 (OUTLIER) cc_final: 0.8546 (tp) REVERT: C 44 ARG cc_start: 0.8160 (mmm160) cc_final: 0.7938 (ttm-80) REVERT: C 157 GLU cc_start: 0.7450 (mp0) cc_final: 0.6970 (mp0) REVERT: C 169 GLN cc_start: 0.7013 (mp10) cc_final: 0.5989 (mp10) REVERT: C 171 ARG cc_start: 0.8132 (ttm-80) cc_final: 0.7873 (ttp80) REVERT: C 172 MET cc_start: 0.7888 (OUTLIER) cc_final: 0.7631 (tmm) REVERT: C 243 ASN cc_start: 0.4591 (OUTLIER) cc_final: 0.4355 (m110) REVERT: C 309 LEU cc_start: 0.8759 (OUTLIER) cc_final: 0.8347 (tm) REVERT: C 342 ASN cc_start: 0.8895 (t0) cc_final: 0.8512 (t0) REVERT: C 358 ASN cc_start: 0.8513 (OUTLIER) cc_final: 0.8165 (p0) REVERT: D 36 ASN cc_start: 0.8666 (t0) cc_final: 0.8314 (t0) REVERT: D 44 ARG cc_start: 0.7916 (mmm160) cc_final: 0.7445 (ttm-80) REVERT: D 48 LEU cc_start: 0.9012 (OUTLIER) cc_final: 0.8781 (pp) REVERT: D 83 ILE cc_start: 0.9116 (mp) cc_final: 0.8878 (mt) REVERT: D 109 ASN cc_start: 0.8765 (t0) cc_final: 0.8353 (t0) REVERT: D 115 GLU cc_start: 0.7710 (tm-30) cc_final: 0.7340 (tm-30) REVERT: D 125 LYS cc_start: 0.9144 (tppt) cc_final: 0.8563 (tppp) REVERT: D 171 ARG cc_start: 0.8060 (ttm-80) cc_final: 0.7299 (tmm-80) REVERT: D 183 ASN cc_start: 0.8316 (m-40) cc_final: 0.7833 (t0) REVERT: D 233 PHE cc_start: 0.8387 (OUTLIER) cc_final: 0.7844 (m-10) REVERT: D 277 GLN cc_start: 0.8428 (tp40) cc_final: 0.8208 (tp40) REVERT: D 342 ASN cc_start: 0.8709 (t0) cc_final: 0.8488 (t0) REVERT: D 442 GLU cc_start: 0.7644 (tm-30) cc_final: 0.7074 (tm-30) REVERT: E 15 GLN cc_start: 0.8607 (tp40) cc_final: 0.7561 (tp40) REVERT: E 35 ASP cc_start: 0.8418 (t0) cc_final: 0.8101 (t0) REVERT: E 42 MET cc_start: 0.8527 (pmm) cc_final: 0.8208 (pmm) REVERT: E 46 MET cc_start: 0.8010 (mmm) cc_final: 0.7792 (mmm) REVERT: E 48 LEU cc_start: 0.8897 (OUTLIER) cc_final: 0.8660 (pp) REVERT: E 79 MET cc_start: 0.7945 (mmm) cc_final: 0.7613 (mpp) REVERT: E 148 LEU cc_start: 0.8641 (OUTLIER) cc_final: 0.8238 (mp) REVERT: E 149 GLU cc_start: 0.8191 (OUTLIER) cc_final: 0.7675 (mt-10) REVERT: E 157 GLU cc_start: 0.7459 (mp0) cc_final: 0.6913 (mp0) REVERT: E 171 ARG cc_start: 0.8079 (ttm-80) cc_final: 0.7732 (ttp80) REVERT: E 200 GLN cc_start: 0.9141 (OUTLIER) cc_final: 0.8364 (tm-30) REVERT: E 232 ASN cc_start: 0.8829 (t0) cc_final: 0.8540 (t0) REVERT: E 257 ARG cc_start: 0.8311 (OUTLIER) cc_final: 0.7619 (ppt-90) REVERT: E 261 ILE cc_start: 0.9332 (pt) cc_final: 0.9031 (mt) REVERT: E 287 ASP cc_start: 0.7350 (OUTLIER) cc_final: 0.6994 (p0) REVERT: E 301 MET cc_start: 0.7870 (OUTLIER) cc_final: 0.7310 (tpp) REVERT: E 335 ASP cc_start: 0.7817 (t0) cc_final: 0.7246 (t0) REVERT: E 358 ASN cc_start: 0.8350 (OUTLIER) cc_final: 0.7867 (p0) REVERT: E 547 HIS cc_start: 0.8180 (m-70) cc_final: 0.7918 (m90) REVERT: F 48 LEU cc_start: 0.8924 (OUTLIER) cc_final: 0.8670 (pp) REVERT: F 115 GLU cc_start: 0.7521 (tm-30) cc_final: 0.7016 (tm-30) REVERT: F 169 GLN cc_start: 0.6982 (mp10) cc_final: 0.6384 (mp10) REVERT: F 180 LEU cc_start: 0.8988 (OUTLIER) cc_final: 0.8617 (tm) REVERT: F 183 ASN cc_start: 0.8345 (m-40) cc_final: 0.7744 (t0) REVERT: F 200 GLN cc_start: 0.9217 (OUTLIER) cc_final: 0.8117 (tm-30) REVERT: F 232 ASN cc_start: 0.8637 (t0) cc_final: 0.8383 (t0) REVERT: F 233 PHE cc_start: 0.8515 (OUTLIER) cc_final: 0.7358 (m-10) REVERT: F 325 TYR cc_start: 0.9008 (OUTLIER) cc_final: 0.8753 (m-80) REVERT: F 335 ASP cc_start: 0.7773 (t0) cc_final: 0.7259 (t0) REVERT: F 410 GLU cc_start: 0.7557 (pt0) cc_final: 0.7138 (pt0) REVERT: F 442 GLU cc_start: 0.7363 (tm-30) cc_final: 0.6958 (tm-30) REVERT: G 157 GLU cc_start: 0.7368 (mp0) cc_final: 0.6846 (mp0) REVERT: G 171 ARG cc_start: 0.8073 (ttm-80) cc_final: 0.7684 (tmm-80) REVERT: G 209 LEU cc_start: 0.9378 (OUTLIER) cc_final: 0.9141 (tm) REVERT: G 232 ASN cc_start: 0.8623 (t0) cc_final: 0.8398 (t0) REVERT: G 236 GLU cc_start: 0.6601 (pp20) cc_final: 0.6246 (pp20) REVERT: G 309 LEU cc_start: 0.8743 (OUTLIER) cc_final: 0.8427 (tm) REVERT: G 342 ASN cc_start: 0.9125 (t0) cc_final: 0.8807 (t0) REVERT: G 358 ASN cc_start: 0.8487 (OUTLIER) cc_final: 0.8228 (p0) REVERT: G 442 GLU cc_start: 0.7692 (tm-30) cc_final: 0.7213 (tm-30) REVERT: H 48 LEU cc_start: 0.8990 (OUTLIER) cc_final: 0.8705 (pp) REVERT: H 83 ILE cc_start: 0.9119 (mp) cc_final: 0.8889 (mt) REVERT: H 118 ARG cc_start: 0.8402 (ttp-170) cc_final: 0.7581 (ttt180) REVERT: H 156 LYS cc_start: 0.8997 (tttm) cc_final: 0.8757 (tppt) REVERT: H 158 LEU cc_start: 0.8694 (tp) cc_final: 0.8491 (tp) REVERT: H 172 MET cc_start: 0.8671 (tmm) cc_final: 0.8421 (tmm) REVERT: H 200 GLN cc_start: 0.9252 (OUTLIER) cc_final: 0.8945 (tm-30) REVERT: H 232 ASN cc_start: 0.8675 (t0) cc_final: 0.8340 (t0) REVERT: H 233 PHE cc_start: 0.8426 (OUTLIER) cc_final: 0.7796 (m-10) REVERT: H 257 ARG cc_start: 0.8535 (OUTLIER) cc_final: 0.8328 (ptt90) REVERT: H 261 ILE cc_start: 0.9110 (pt) cc_final: 0.8897 (pt) REVERT: H 283 LEU cc_start: 0.8664 (OUTLIER) cc_final: 0.8347 (mp) REVERT: H 301 MET cc_start: 0.7964 (tpp) cc_final: 0.7670 (tpt) REVERT: H 342 ASN cc_start: 0.8928 (t0) cc_final: 0.8586 (t0) REVERT: H 383 LEU cc_start: 0.6612 (OUTLIER) cc_final: 0.6369 (tt) REVERT: H 410 GLU cc_start: 0.7629 (pt0) cc_final: 0.7033 (pt0) REVERT: H 491 GLU cc_start: 0.7724 (mt-10) cc_final: 0.7423 (mp0) REVERT: H 570 SER cc_start: 0.9306 (m) cc_final: 0.9043 (p) REVERT: I 42 MET cc_start: 0.8415 (pmm) cc_final: 0.8132 (pmm) REVERT: I 131 THR cc_start: 0.8942 (OUTLIER) cc_final: 0.8666 (m) REVERT: I 171 ARG cc_start: 0.8031 (ttm-80) cc_final: 0.7748 (ttp80) REVERT: I 180 LEU cc_start: 0.8877 (OUTLIER) cc_final: 0.8601 (tm) REVERT: I 200 GLN cc_start: 0.9221 (OUTLIER) cc_final: 0.8526 (tm-30) REVERT: I 217 SER cc_start: 0.9034 (m) cc_final: 0.8804 (p) REVERT: I 232 ASN cc_start: 0.8851 (t0) cc_final: 0.8558 (t0) REVERT: I 335 ASP cc_start: 0.7743 (t0) cc_final: 0.7142 (t0) REVERT: I 342 ASN cc_start: 0.9038 (t0) cc_final: 0.8784 (t0) REVERT: I 383 LEU cc_start: 0.5978 (OUTLIER) cc_final: 0.5600 (tt) REVERT: I 436 PHE cc_start: 0.8002 (t80) cc_final: 0.7709 (t80) REVERT: I 491 GLU cc_start: 0.8083 (mp0) cc_final: 0.7809 (mp0) REVERT: J 48 LEU cc_start: 0.8984 (OUTLIER) cc_final: 0.8756 (pp) REVERT: J 149 GLU cc_start: 0.8321 (OUTLIER) cc_final: 0.8051 (pt0) REVERT: J 150 LEU cc_start: 0.9399 (OUTLIER) cc_final: 0.9064 (mp) REVERT: J 180 LEU cc_start: 0.9071 (OUTLIER) cc_final: 0.8704 (tm) REVERT: J 200 GLN cc_start: 0.9258 (OUTLIER) cc_final: 0.8723 (tm-30) REVERT: J 217 SER cc_start: 0.9057 (m) cc_final: 0.8751 (p) REVERT: J 232 ASN cc_start: 0.8713 (t0) cc_final: 0.8443 (t0) REVERT: J 233 PHE cc_start: 0.8413 (OUTLIER) cc_final: 0.7302 (m-10) REVERT: J 284 VAL cc_start: 0.8956 (p) cc_final: 0.8755 (m) REVERT: J 325 TYR cc_start: 0.8986 (OUTLIER) cc_final: 0.8758 (m-80) REVERT: J 335 ASP cc_start: 0.7750 (t0) cc_final: 0.7306 (t0) REVERT: J 358 ASN cc_start: 0.8119 (OUTLIER) cc_final: 0.7621 (p0) REVERT: K 118 ARG cc_start: 0.8289 (ttp-170) cc_final: 0.8024 (ttt90) REVERT: K 125 LYS cc_start: 0.8679 (mmtp) cc_final: 0.8344 (mptt) REVERT: K 129 ILE cc_start: 0.8776 (OUTLIER) cc_final: 0.8258 (mm) REVERT: K 158 LEU cc_start: 0.8665 (tp) cc_final: 0.8453 (tp) REVERT: K 182 LEU cc_start: 0.9302 (tt) cc_final: 0.8948 (tp) REVERT: K 183 ASN cc_start: 0.8505 (t0) cc_final: 0.8281 (t0) REVERT: K 217 SER cc_start: 0.8979 (m) cc_final: 0.8577 (p) REVERT: K 232 ASN cc_start: 0.8665 (t0) cc_final: 0.8291 (t0) REVERT: K 309 LEU cc_start: 0.8614 (OUTLIER) cc_final: 0.8303 (tm) REVERT: K 312 LYS cc_start: 0.8446 (ttmt) cc_final: 0.8074 (tttt) REVERT: K 335 ASP cc_start: 0.7876 (t0) cc_final: 0.7320 (t0) REVERT: K 342 ASN cc_start: 0.9218 (t0) cc_final: 0.8900 (t0) REVERT: K 547 HIS cc_start: 0.8526 (m-70) cc_final: 0.8212 (m90) REVERT: L 44 ARG cc_start: 0.7776 (mmm-85) cc_final: 0.7528 (ttm-80) REVERT: L 65 ASP cc_start: 0.7915 (t70) cc_final: 0.7682 (t0) REVERT: L 129 ILE cc_start: 0.8965 (pp) cc_final: 0.8559 (mm) REVERT: L 139 VAL cc_start: 0.9510 (OUTLIER) cc_final: 0.9182 (t) REVERT: L 144 ILE cc_start: 0.8619 (OUTLIER) cc_final: 0.8301 (pt) REVERT: L 147 THR cc_start: 0.8645 (m) cc_final: 0.8279 (t) REVERT: L 158 LEU cc_start: 0.8778 (tp) cc_final: 0.8526 (tp) REVERT: L 171 ARG cc_start: 0.8242 (ttm-80) cc_final: 0.7349 (tmm-80) REVERT: L 183 ASN cc_start: 0.8472 (t0) cc_final: 0.7653 (t0) REVERT: L 200 GLN cc_start: 0.9171 (OUTLIER) cc_final: 0.8576 (tm-30) REVERT: L 217 SER cc_start: 0.9085 (m) cc_final: 0.8857 (p) REVERT: L 232 ASN cc_start: 0.8801 (t0) cc_final: 0.8569 (t0) REVERT: L 233 PHE cc_start: 0.8479 (OUTLIER) cc_final: 0.7839 (m-10) REVERT: L 321 VAL cc_start: 0.9050 (OUTLIER) cc_final: 0.8837 (t) REVERT: L 325 TYR cc_start: 0.9076 (m-80) cc_final: 0.8738 (m-80) REVERT: L 342 ASN cc_start: 0.8926 (t0) cc_final: 0.8631 (t0) REVERT: L 353 GLU cc_start: 0.7889 (mp0) cc_final: 0.7637 (pm20) REVERT: L 491 GLU cc_start: 0.7688 (mp0) cc_final: 0.7434 (mp0) REVERT: L 584 LEU cc_start: 0.6871 (pt) cc_final: 0.6471 (pt) REVERT: M 42 MET cc_start: 0.8410 (pmm) cc_final: 0.8052 (pmm) REVERT: M 44 ARG cc_start: 0.8093 (mmm-85) cc_final: 0.7763 (ttm-80) REVERT: M 102 LEU cc_start: 0.8385 (OUTLIER) cc_final: 0.8120 (tp) REVERT: M 117 GLN cc_start: 0.8104 (mt0) cc_final: 0.7853 (mt0) REVERT: M 131 THR cc_start: 0.8939 (OUTLIER) cc_final: 0.8626 (m) REVERT: M 145 ASN cc_start: 0.8350 (p0) cc_final: 0.8102 (p0) REVERT: M 149 GLU cc_start: 0.8563 (mt-10) cc_final: 0.8140 (pt0) REVERT: M 157 GLU cc_start: 0.7569 (mp0) cc_final: 0.7162 (mp0) REVERT: M 171 ARG cc_start: 0.8156 (ttm-80) cc_final: 0.7698 (ttp80) REVERT: M 172 MET cc_start: 0.8258 (tmm) cc_final: 0.7925 (tmm) REVERT: M 207 SER cc_start: 0.8736 (p) cc_final: 0.8495 (p) REVERT: M 232 ASN cc_start: 0.8853 (t0) cc_final: 0.8603 (t0) REVERT: M 277 GLN cc_start: 0.8421 (tp40) cc_final: 0.8165 (tp40) REVERT: M 312 LYS cc_start: 0.8314 (ttmt) cc_final: 0.7838 (ttpt) REVERT: M 321 VAL cc_start: 0.9017 (OUTLIER) cc_final: 0.8770 (t) REVERT: M 325 TYR cc_start: 0.8807 (m-80) cc_final: 0.8500 (m-80) REVERT: M 383 LEU cc_start: 0.6032 (OUTLIER) cc_final: 0.5782 (tt) REVERT: M 436 PHE cc_start: 0.8131 (t80) cc_final: 0.7860 (t80) REVERT: M 547 HIS cc_start: 0.8100 (m-70) cc_final: 0.7804 (m90) REVERT: M 566 PHE cc_start: 0.8076 (m-80) cc_final: 0.7853 (m-80) REVERT: N 36 ASN cc_start: 0.9065 (t0) cc_final: 0.8749 (t0) REVERT: N 109 ASN cc_start: 0.8815 (OUTLIER) cc_final: 0.7929 (t0) REVERT: N 127 GLN cc_start: 0.8217 (OUTLIER) cc_final: 0.7690 (mm110) REVERT: N 157 GLU cc_start: 0.7640 (mp0) cc_final: 0.7007 (mp0) REVERT: N 158 LEU cc_start: 0.8867 (tp) cc_final: 0.8635 (tp) REVERT: N 180 LEU cc_start: 0.9120 (OUTLIER) cc_final: 0.8766 (tm) REVERT: N 183 ASN cc_start: 0.8402 (OUTLIER) cc_final: 0.8047 (t0) REVERT: N 232 ASN cc_start: 0.8701 (t0) cc_final: 0.8462 (t0) REVERT: N 233 PHE cc_start: 0.8477 (OUTLIER) cc_final: 0.7425 (m-10) REVERT: N 358 ASN cc_start: 0.8262 (OUTLIER) cc_final: 0.7987 (p0) REVERT: O 91 GLN cc_start: 0.8568 (mp10) cc_final: 0.8349 (mp10) REVERT: O 157 GLU cc_start: 0.7610 (mp0) cc_final: 0.7139 (mp0) REVERT: O 171 ARG cc_start: 0.8112 (ttp80) cc_final: 0.7380 (ttp80) REVERT: O 232 ASN cc_start: 0.8734 (t0) cc_final: 0.8461 (t0) REVERT: O 312 LYS cc_start: 0.8456 (ttmt) cc_final: 0.8111 (tttm) REVERT: O 335 ASP cc_start: 0.7577 (t0) cc_final: 0.7100 (t0) REVERT: O 342 ASN cc_start: 0.8840 (t0) cc_final: 0.8451 (t0) REVERT: O 358 ASN cc_start: 0.8627 (OUTLIER) cc_final: 0.8010 (p0) REVERT: O 563 SER cc_start: 0.8708 (OUTLIER) cc_final: 0.8096 (t) REVERT: P 44 ARG cc_start: 0.7863 (mmm-85) cc_final: 0.7620 (ttm-80) REVERT: P 48 LEU cc_start: 0.8918 (OUTLIER) cc_final: 0.8711 (pp) REVERT: P 115 GLU cc_start: 0.7852 (tm-30) cc_final: 0.7497 (tm-30) REVERT: P 144 ILE cc_start: 0.8368 (OUTLIER) cc_final: 0.7930 (pt) REVERT: P 149 GLU cc_start: 0.8428 (OUTLIER) cc_final: 0.8157 (pt0) REVERT: P 183 ASN cc_start: 0.8415 (m-40) cc_final: 0.7851 (t0) REVERT: P 200 GLN cc_start: 0.9114 (OUTLIER) cc_final: 0.8655 (tm-30) REVERT: P 217 SER cc_start: 0.9196 (m) cc_final: 0.8958 (p) REVERT: P 232 ASN cc_start: 0.8797 (t0) cc_final: 0.8571 (t0) REVERT: P 233 PHE cc_start: 0.8519 (OUTLIER) cc_final: 0.7926 (m-10) REVERT: P 283 LEU cc_start: 0.8598 (OUTLIER) cc_final: 0.8217 (mp) REVERT: P 342 ASN cc_start: 0.8786 (t0) cc_final: 0.8418 (t0) outliers start: 802 outliers final: 601 residues processed: 2420 average time/residue: 0.5734 time to fit residues: 2489.4222 Evaluate side-chains 2567 residues out of total 7648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 673 poor density : 1894 time to evaluate : 5.808 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 VAL Chi-restraints excluded: chain A residue 37 LEU Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 48 LEU Chi-restraints excluded: chain A residue 57 GLU Chi-restraints excluded: chain A residue 70 ILE Chi-restraints excluded: chain A residue 84 LEU Chi-restraints excluded: chain A residue 94 THR Chi-restraints excluded: chain A residue 95 SER Chi-restraints excluded: chain A residue 102 LEU Chi-restraints excluded: chain A residue 124 VAL Chi-restraints excluded: chain A residue 129 ILE Chi-restraints excluded: chain A residue 133 VAL Chi-restraints excluded: chain A residue 142 VAL Chi-restraints excluded: chain A residue 149 GLU Chi-restraints excluded: chain A residue 151 SER Chi-restraints excluded: chain A residue 163 ASP Chi-restraints excluded: chain A residue 189 THR Chi-restraints excluded: chain A residue 230 THR Chi-restraints excluded: chain A residue 233 PHE Chi-restraints excluded: chain A residue 244 VAL Chi-restraints excluded: chain A residue 246 THR Chi-restraints excluded: chain A residue 257 ARG Chi-restraints excluded: chain A residue 270 ILE Chi-restraints excluded: chain A residue 271 THR Chi-restraints excluded: chain A residue 284 VAL Chi-restraints excluded: chain A residue 309 LEU Chi-restraints excluded: chain A residue 317 VAL Chi-restraints excluded: chain A residue 336 LEU Chi-restraints excluded: chain A residue 347 THR Chi-restraints excluded: chain A residue 378 LEU Chi-restraints excluded: chain A residue 380 CYS Chi-restraints excluded: chain A residue 405 LEU Chi-restraints excluded: chain A residue 490 PHE Chi-restraints excluded: chain A residue 495 VAL Chi-restraints excluded: chain A residue 497 VAL Chi-restraints excluded: chain A residue 557 VAL Chi-restraints excluded: chain A residue 558 SER Chi-restraints excluded: chain A residue 561 VAL Chi-restraints excluded: chain A residue 570 SER Chi-restraints excluded: chain A residue 584 LEU Chi-restraints excluded: chain B residue 17 CYS Chi-restraints excluded: chain B residue 23 LEU Chi-restraints excluded: chain B residue 45 VAL Chi-restraints excluded: chain B residue 48 LEU Chi-restraints excluded: chain B residue 57 GLU Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 94 THR Chi-restraints excluded: chain B residue 95 SER Chi-restraints excluded: chain B residue 97 SER Chi-restraints excluded: chain B residue 122 LEU Chi-restraints excluded: chain B residue 124 VAL Chi-restraints excluded: chain B residue 126 ASP Chi-restraints excluded: chain B residue 130 THR Chi-restraints excluded: chain B residue 142 VAL Chi-restraints excluded: chain B residue 148 LEU Chi-restraints excluded: chain B residue 149 GLU Chi-restraints excluded: chain B residue 180 LEU Chi-restraints excluded: chain B residue 186 THR Chi-restraints excluded: chain B residue 189 THR Chi-restraints excluded: chain B residue 193 ASP Chi-restraints excluded: chain B residue 209 LEU Chi-restraints excluded: chain B residue 233 PHE Chi-restraints excluded: chain B residue 244 VAL Chi-restraints excluded: chain B residue 246 THR Chi-restraints excluded: chain B residue 250 LEU Chi-restraints excluded: chain B residue 261 ILE Chi-restraints excluded: chain B residue 270 ILE Chi-restraints excluded: chain B residue 280 THR Chi-restraints excluded: chain B residue 284 VAL Chi-restraints excluded: chain B residue 309 LEU Chi-restraints excluded: chain B residue 313 VAL Chi-restraints excluded: chain B residue 317 VAL Chi-restraints excluded: chain B residue 327 PHE Chi-restraints excluded: chain B residue 347 THR Chi-restraints excluded: chain B residue 378 LEU Chi-restraints excluded: chain B residue 380 CYS Chi-restraints excluded: chain B residue 405 LEU Chi-restraints excluded: chain B residue 490 PHE Chi-restraints excluded: chain B residue 495 VAL Chi-restraints excluded: chain B residue 551 ILE Chi-restraints excluded: chain B residue 584 LEU Chi-restraints excluded: chain C residue 28 VAL Chi-restraints excluded: chain C residue 45 VAL Chi-restraints excluded: chain C residue 48 LEU Chi-restraints excluded: chain C residue 49 THR Chi-restraints excluded: chain C residue 84 LEU Chi-restraints excluded: chain C residue 102 LEU Chi-restraints excluded: chain C residue 113 SER Chi-restraints excluded: chain C residue 115 GLU Chi-restraints excluded: chain C residue 124 VAL Chi-restraints excluded: chain C residue 130 THR Chi-restraints excluded: chain C residue 133 VAL Chi-restraints excluded: chain C residue 142 VAL Chi-restraints excluded: chain C residue 145 ASN Chi-restraints excluded: chain C residue 149 GLU Chi-restraints excluded: chain C residue 163 ASP Chi-restraints excluded: chain C residue 172 MET Chi-restraints excluded: chain C residue 189 THR Chi-restraints excluded: chain C residue 193 ASP Chi-restraints excluded: chain C residue 199 ILE Chi-restraints excluded: chain C residue 230 THR Chi-restraints excluded: chain C residue 243 ASN Chi-restraints excluded: chain C residue 246 THR Chi-restraints excluded: chain C residue 258 VAL Chi-restraints excluded: chain C residue 271 THR Chi-restraints excluded: chain C residue 289 SER Chi-restraints excluded: chain C residue 297 ILE Chi-restraints excluded: chain C residue 309 LEU Chi-restraints excluded: chain C residue 313 VAL Chi-restraints excluded: chain C residue 317 VAL Chi-restraints excluded: chain C residue 327 PHE Chi-restraints excluded: chain C residue 336 LEU Chi-restraints excluded: chain C residue 347 THR Chi-restraints excluded: chain C residue 358 ASN Chi-restraints excluded: chain C residue 364 VAL Chi-restraints excluded: chain C residue 378 LEU Chi-restraints excluded: chain C residue 380 CYS Chi-restraints excluded: chain C residue 390 THR Chi-restraints excluded: chain C residue 405 LEU Chi-restraints excluded: chain C residue 490 PHE Chi-restraints excluded: chain C residue 495 VAL Chi-restraints excluded: chain C residue 497 VAL Chi-restraints excluded: chain C residue 551 ILE Chi-restraints excluded: chain C residue 558 SER Chi-restraints excluded: chain C residue 561 VAL Chi-restraints excluded: chain D residue 28 VAL Chi-restraints excluded: chain D residue 45 VAL Chi-restraints excluded: chain D residue 48 LEU Chi-restraints excluded: chain D residue 69 THR Chi-restraints excluded: chain D residue 84 LEU Chi-restraints excluded: chain D residue 95 SER Chi-restraints excluded: chain D residue 122 LEU Chi-restraints excluded: chain D residue 124 VAL Chi-restraints excluded: chain D residue 130 THR Chi-restraints excluded: chain D residue 133 VAL Chi-restraints excluded: chain D residue 142 VAL Chi-restraints excluded: chain D residue 149 GLU Chi-restraints excluded: chain D residue 190 THR Chi-restraints excluded: chain D residue 199 ILE Chi-restraints excluded: chain D residue 209 LEU Chi-restraints excluded: chain D residue 230 THR Chi-restraints excluded: chain D residue 233 PHE Chi-restraints excluded: chain D residue 244 VAL Chi-restraints excluded: chain D residue 246 THR Chi-restraints excluded: chain D residue 257 ARG Chi-restraints excluded: chain D residue 270 ILE Chi-restraints excluded: chain D residue 289 SER Chi-restraints excluded: chain D residue 305 LEU Chi-restraints excluded: chain D residue 309 LEU Chi-restraints excluded: chain D residue 313 VAL Chi-restraints excluded: chain D residue 317 VAL Chi-restraints excluded: chain D residue 327 PHE Chi-restraints excluded: chain D residue 329 THR Chi-restraints excluded: chain D residue 347 THR Chi-restraints excluded: chain D residue 364 VAL Chi-restraints excluded: chain D residue 380 CYS Chi-restraints excluded: chain D residue 390 THR Chi-restraints excluded: chain D residue 405 LEU Chi-restraints excluded: chain D residue 490 PHE Chi-restraints excluded: chain D residue 495 VAL Chi-restraints excluded: chain D residue 497 VAL Chi-restraints excluded: chain D residue 540 CYS Chi-restraints excluded: chain D residue 551 ILE Chi-restraints excluded: chain D residue 557 VAL Chi-restraints excluded: chain D residue 561 VAL Chi-restraints excluded: chain D residue 570 SER Chi-restraints excluded: chain E residue 28 VAL Chi-restraints excluded: chain E residue 45 VAL Chi-restraints excluded: chain E residue 48 LEU Chi-restraints excluded: chain E residue 124 VAL Chi-restraints excluded: chain E residue 129 ILE Chi-restraints excluded: chain E residue 131 THR Chi-restraints excluded: chain E residue 133 VAL Chi-restraints excluded: chain E residue 142 VAL Chi-restraints excluded: chain E residue 145 ASN Chi-restraints excluded: chain E residue 148 LEU Chi-restraints excluded: chain E residue 149 GLU Chi-restraints excluded: chain E residue 200 GLN Chi-restraints excluded: chain E residue 230 THR Chi-restraints excluded: chain E residue 233 PHE Chi-restraints excluded: chain E residue 246 THR Chi-restraints excluded: chain E residue 257 ARG Chi-restraints excluded: chain E residue 270 ILE Chi-restraints excluded: chain E residue 271 THR Chi-restraints excluded: chain E residue 284 VAL Chi-restraints excluded: chain E residue 287 ASP Chi-restraints excluded: chain E residue 289 SER Chi-restraints excluded: chain E residue 301 MET Chi-restraints excluded: chain E residue 309 LEU Chi-restraints excluded: chain E residue 317 VAL Chi-restraints excluded: chain E residue 319 THR Chi-restraints excluded: chain E residue 336 LEU Chi-restraints excluded: chain E residue 347 THR Chi-restraints excluded: chain E residue 351 SER Chi-restraints excluded: chain E residue 358 ASN Chi-restraints excluded: chain E residue 378 LEU Chi-restraints excluded: chain E residue 380 CYS Chi-restraints excluded: chain E residue 405 LEU Chi-restraints excluded: chain E residue 490 PHE Chi-restraints excluded: chain E residue 495 VAL Chi-restraints excluded: chain E residue 497 VAL Chi-restraints excluded: chain E residue 551 ILE Chi-restraints excluded: chain E residue 558 SER Chi-restraints excluded: chain E residue 561 VAL Chi-restraints excluded: chain E residue 570 SER Chi-restraints excluded: chain F residue 48 LEU Chi-restraints excluded: chain F residue 57 GLU Chi-restraints excluded: chain F residue 70 ILE Chi-restraints excluded: chain F residue 84 LEU Chi-restraints excluded: chain F residue 94 THR Chi-restraints excluded: chain F residue 95 SER Chi-restraints excluded: chain F residue 124 VAL Chi-restraints excluded: chain F residue 130 THR Chi-restraints excluded: chain F residue 142 VAL Chi-restraints excluded: chain F residue 148 LEU Chi-restraints excluded: chain F residue 149 GLU Chi-restraints excluded: chain F residue 151 SER Chi-restraints excluded: chain F residue 180 LEU Chi-restraints excluded: chain F residue 189 THR Chi-restraints excluded: chain F residue 190 THR Chi-restraints excluded: chain F residue 192 VAL Chi-restraints excluded: chain F residue 200 GLN Chi-restraints excluded: chain F residue 209 LEU Chi-restraints excluded: chain F residue 230 THR Chi-restraints excluded: chain F residue 233 PHE Chi-restraints excluded: chain F residue 244 VAL Chi-restraints excluded: chain F residue 261 ILE Chi-restraints excluded: chain F residue 270 ILE Chi-restraints excluded: chain F residue 271 THR Chi-restraints excluded: chain F residue 309 LEU Chi-restraints excluded: chain F residue 317 VAL Chi-restraints excluded: chain F residue 325 TYR Chi-restraints excluded: chain F residue 327 PHE Chi-restraints excluded: chain F residue 347 THR Chi-restraints excluded: chain F residue 378 LEU Chi-restraints excluded: chain F residue 380 CYS Chi-restraints excluded: chain F residue 479 SER Chi-restraints excluded: chain F residue 489 LEU Chi-restraints excluded: chain F residue 490 PHE Chi-restraints excluded: chain F residue 497 VAL Chi-restraints excluded: chain F residue 557 VAL Chi-restraints excluded: chain G residue 28 VAL Chi-restraints excluded: chain G residue 45 VAL Chi-restraints excluded: chain G residue 47 GLU Chi-restraints excluded: chain G residue 84 LEU Chi-restraints excluded: chain G residue 102 LEU Chi-restraints excluded: chain G residue 113 SER Chi-restraints excluded: chain G residue 124 VAL Chi-restraints excluded: chain G residue 130 THR Chi-restraints excluded: chain G residue 133 VAL Chi-restraints excluded: chain G residue 142 VAL Chi-restraints excluded: chain G residue 145 ASN Chi-restraints excluded: chain G residue 149 GLU Chi-restraints excluded: chain G residue 163 ASP Chi-restraints excluded: chain G residue 189 THR Chi-restraints excluded: chain G residue 190 THR Chi-restraints excluded: chain G residue 193 ASP Chi-restraints excluded: chain G residue 199 ILE Chi-restraints excluded: chain G residue 200 GLN Chi-restraints excluded: chain G residue 209 LEU Chi-restraints excluded: chain G residue 230 THR Chi-restraints excluded: chain G residue 246 THR Chi-restraints excluded: chain G residue 250 LEU Chi-restraints excluded: chain G residue 258 VAL Chi-restraints excluded: chain G residue 289 SER Chi-restraints excluded: chain G residue 305 LEU Chi-restraints excluded: chain G residue 309 LEU Chi-restraints excluded: chain G residue 319 THR Chi-restraints excluded: chain G residue 327 PHE Chi-restraints excluded: chain G residue 328 ASN Chi-restraints excluded: chain G residue 336 LEU Chi-restraints excluded: chain G residue 347 THR Chi-restraints excluded: chain G residue 358 ASN Chi-restraints excluded: chain G residue 364 VAL Chi-restraints excluded: chain G residue 378 LEU Chi-restraints excluded: chain G residue 380 CYS Chi-restraints excluded: chain G residue 390 THR Chi-restraints excluded: chain G residue 405 LEU Chi-restraints excluded: chain G residue 490 PHE Chi-restraints excluded: chain G residue 495 VAL Chi-restraints excluded: chain G residue 497 VAL Chi-restraints excluded: chain G residue 551 ILE Chi-restraints excluded: chain G residue 558 SER Chi-restraints excluded: chain G residue 561 VAL Chi-restraints excluded: chain G residue 563 SER Chi-restraints excluded: chain H residue 28 VAL Chi-restraints excluded: chain H residue 48 LEU Chi-restraints excluded: chain H residue 56 THR Chi-restraints excluded: chain H residue 67 ILE Chi-restraints excluded: chain H residue 84 LEU Chi-restraints excluded: chain H residue 102 LEU Chi-restraints excluded: chain H residue 130 THR Chi-restraints excluded: chain H residue 133 VAL Chi-restraints excluded: chain H residue 142 VAL Chi-restraints excluded: chain H residue 148 LEU Chi-restraints excluded: chain H residue 149 GLU Chi-restraints excluded: chain H residue 163 ASP Chi-restraints excluded: chain H residue 189 THR Chi-restraints excluded: chain H residue 190 THR Chi-restraints excluded: chain H residue 199 ILE Chi-restraints excluded: chain H residue 200 GLN Chi-restraints excluded: chain H residue 217 SER Chi-restraints excluded: chain H residue 222 SER Chi-restraints excluded: chain H residue 230 THR Chi-restraints excluded: chain H residue 233 PHE Chi-restraints excluded: chain H residue 244 VAL Chi-restraints excluded: chain H residue 246 THR Chi-restraints excluded: chain H residue 257 ARG Chi-restraints excluded: chain H residue 270 ILE Chi-restraints excluded: chain H residue 279 ILE Chi-restraints excluded: chain H residue 283 LEU Chi-restraints excluded: chain H residue 284 VAL Chi-restraints excluded: chain H residue 305 LEU Chi-restraints excluded: chain H residue 317 VAL Chi-restraints excluded: chain H residue 327 PHE Chi-restraints excluded: chain H residue 336 LEU Chi-restraints excluded: chain H residue 347 THR Chi-restraints excluded: chain H residue 353 GLU Chi-restraints excluded: chain H residue 364 VAL Chi-restraints excluded: chain H residue 378 LEU Chi-restraints excluded: chain H residue 380 CYS Chi-restraints excluded: chain H residue 383 LEU Chi-restraints excluded: chain H residue 390 THR Chi-restraints excluded: chain H residue 405 LEU Chi-restraints excluded: chain H residue 489 LEU Chi-restraints excluded: chain H residue 490 PHE Chi-restraints excluded: chain H residue 551 ILE Chi-restraints excluded: chain H residue 557 VAL Chi-restraints excluded: chain H residue 561 VAL Chi-restraints excluded: chain I residue 28 VAL Chi-restraints excluded: chain I residue 37 LEU Chi-restraints excluded: chain I residue 45 VAL Chi-restraints excluded: chain I residue 47 GLU Chi-restraints excluded: chain I residue 57 GLU Chi-restraints excluded: chain I residue 66 GLU Chi-restraints excluded: chain I residue 70 ILE Chi-restraints excluded: chain I residue 78 GLU Chi-restraints excluded: chain I residue 95 SER Chi-restraints excluded: chain I residue 124 VAL Chi-restraints excluded: chain I residue 131 THR Chi-restraints excluded: chain I residue 133 VAL Chi-restraints excluded: chain I residue 142 VAL Chi-restraints excluded: chain I residue 145 ASN Chi-restraints excluded: chain I residue 148 LEU Chi-restraints excluded: chain I residue 163 ASP Chi-restraints excluded: chain I residue 180 LEU Chi-restraints excluded: chain I residue 193 ASP Chi-restraints excluded: chain I residue 200 GLN Chi-restraints excluded: chain I residue 230 THR Chi-restraints excluded: chain I residue 233 PHE Chi-restraints excluded: chain I residue 246 THR Chi-restraints excluded: chain I residue 270 ILE Chi-restraints excluded: chain I residue 280 THR Chi-restraints excluded: chain I residue 289 SER Chi-restraints excluded: chain I residue 309 LEU Chi-restraints excluded: chain I residue 317 VAL Chi-restraints excluded: chain I residue 336 LEU Chi-restraints excluded: chain I residue 347 THR Chi-restraints excluded: chain I residue 378 LEU Chi-restraints excluded: chain I residue 380 CYS Chi-restraints excluded: chain I residue 383 LEU Chi-restraints excluded: chain I residue 405 LEU Chi-restraints excluded: chain I residue 490 PHE Chi-restraints excluded: chain I residue 495 VAL Chi-restraints excluded: chain I residue 497 VAL Chi-restraints excluded: chain I residue 540 CYS Chi-restraints excluded: chain I residue 546 GLN Chi-restraints excluded: chain I residue 557 VAL Chi-restraints excluded: chain I residue 563 SER Chi-restraints excluded: chain J residue 45 VAL Chi-restraints excluded: chain J residue 48 LEU Chi-restraints excluded: chain J residue 57 GLU Chi-restraints excluded: chain J residue 70 ILE Chi-restraints excluded: chain J residue 84 LEU Chi-restraints excluded: chain J residue 94 THR Chi-restraints excluded: chain J residue 95 SER Chi-restraints excluded: chain J residue 113 SER Chi-restraints excluded: chain J residue 117 GLN Chi-restraints excluded: chain J residue 124 VAL Chi-restraints excluded: chain J residue 126 ASP Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 133 VAL Chi-restraints excluded: chain J residue 142 VAL Chi-restraints excluded: chain J residue 149 GLU Chi-restraints excluded: chain J residue 150 LEU Chi-restraints excluded: chain J residue 163 ASP Chi-restraints excluded: chain J residue 180 LEU Chi-restraints excluded: chain J residue 189 THR Chi-restraints excluded: chain J residue 190 THR Chi-restraints excluded: chain J residue 200 GLN Chi-restraints excluded: chain J residue 209 LEU Chi-restraints excluded: chain J residue 222 SER Chi-restraints excluded: chain J residue 230 THR Chi-restraints excluded: chain J residue 233 PHE Chi-restraints excluded: chain J residue 244 VAL Chi-restraints excluded: chain J residue 246 THR Chi-restraints excluded: chain J residue 258 VAL Chi-restraints excluded: chain J residue 270 ILE Chi-restraints excluded: chain J residue 271 THR Chi-restraints excluded: chain J residue 309 LEU Chi-restraints excluded: chain J residue 317 VAL Chi-restraints excluded: chain J residue 325 TYR Chi-restraints excluded: chain J residue 327 PHE Chi-restraints excluded: chain J residue 347 THR Chi-restraints excluded: chain J residue 358 ASN Chi-restraints excluded: chain J residue 364 VAL Chi-restraints excluded: chain J residue 378 LEU Chi-restraints excluded: chain J residue 380 CYS Chi-restraints excluded: chain J residue 405 LEU Chi-restraints excluded: chain J residue 490 PHE Chi-restraints excluded: chain J residue 495 VAL Chi-restraints excluded: chain J residue 517 CYS Chi-restraints excluded: chain J residue 551 ILE Chi-restraints excluded: chain J residue 557 VAL Chi-restraints excluded: chain K residue 28 VAL Chi-restraints excluded: chain K residue 45 VAL Chi-restraints excluded: chain K residue 48 LEU Chi-restraints excluded: chain K residue 49 THR Chi-restraints excluded: chain K residue 58 ASP Chi-restraints excluded: chain K residue 102 LEU Chi-restraints excluded: chain K residue 113 SER Chi-restraints excluded: chain K residue 124 VAL Chi-restraints excluded: chain K residue 129 ILE Chi-restraints excluded: chain K residue 130 THR Chi-restraints excluded: chain K residue 133 VAL Chi-restraints excluded: chain K residue 142 VAL Chi-restraints excluded: chain K residue 145 ASN Chi-restraints excluded: chain K residue 148 LEU Chi-restraints excluded: chain K residue 151 SER Chi-restraints excluded: chain K residue 189 THR Chi-restraints excluded: chain K residue 191 SER Chi-restraints excluded: chain K residue 193 ASP Chi-restraints excluded: chain K residue 199 ILE Chi-restraints excluded: chain K residue 200 GLN Chi-restraints excluded: chain K residue 209 LEU Chi-restraints excluded: chain K residue 230 THR Chi-restraints excluded: chain K residue 233 PHE Chi-restraints excluded: chain K residue 244 VAL Chi-restraints excluded: chain K residue 246 THR Chi-restraints excluded: chain K residue 257 ARG Chi-restraints excluded: chain K residue 280 THR Chi-restraints excluded: chain K residue 289 SER Chi-restraints excluded: chain K residue 309 LEU Chi-restraints excluded: chain K residue 317 VAL Chi-restraints excluded: chain K residue 327 PHE Chi-restraints excluded: chain K residue 328 ASN Chi-restraints excluded: chain K residue 336 LEU Chi-restraints excluded: chain K residue 347 THR Chi-restraints excluded: chain K residue 364 VAL Chi-restraints excluded: chain K residue 378 LEU Chi-restraints excluded: chain K residue 380 CYS Chi-restraints excluded: chain K residue 390 THR Chi-restraints excluded: chain K residue 405 LEU Chi-restraints excluded: chain K residue 490 PHE Chi-restraints excluded: chain K residue 517 CYS Chi-restraints excluded: chain K residue 545 SER Chi-restraints excluded: chain K residue 551 ILE Chi-restraints excluded: chain K residue 557 VAL Chi-restraints excluded: chain K residue 558 SER Chi-restraints excluded: chain K residue 563 SER Chi-restraints excluded: chain K residue 585 MET Chi-restraints excluded: chain L residue 28 VAL Chi-restraints excluded: chain L residue 45 VAL Chi-restraints excluded: chain L residue 48 LEU Chi-restraints excluded: chain L residue 84 LEU Chi-restraints excluded: chain L residue 94 THR Chi-restraints excluded: chain L residue 95 SER Chi-restraints excluded: chain L residue 97 SER Chi-restraints excluded: chain L residue 102 LEU Chi-restraints excluded: chain L residue 130 THR Chi-restraints excluded: chain L residue 133 VAL Chi-restraints excluded: chain L residue 139 VAL Chi-restraints excluded: chain L residue 142 VAL Chi-restraints excluded: chain L residue 144 ILE Chi-restraints excluded: chain L residue 189 THR Chi-restraints excluded: chain L residue 190 THR Chi-restraints excluded: chain L residue 199 ILE Chi-restraints excluded: chain L residue 200 GLN Chi-restraints excluded: chain L residue 209 LEU Chi-restraints excluded: chain L residue 222 SER Chi-restraints excluded: chain L residue 230 THR Chi-restraints excluded: chain L residue 233 PHE Chi-restraints excluded: chain L residue 244 VAL Chi-restraints excluded: chain L residue 246 THR Chi-restraints excluded: chain L residue 258 VAL Chi-restraints excluded: chain L residue 270 ILE Chi-restraints excluded: chain L residue 279 ILE Chi-restraints excluded: chain L residue 309 LEU Chi-restraints excluded: chain L residue 317 VAL Chi-restraints excluded: chain L residue 321 VAL Chi-restraints excluded: chain L residue 327 PHE Chi-restraints excluded: chain L residue 336 LEU Chi-restraints excluded: chain L residue 347 THR Chi-restraints excluded: chain L residue 356 MET Chi-restraints excluded: chain L residue 364 VAL Chi-restraints excluded: chain L residue 378 LEU Chi-restraints excluded: chain L residue 380 CYS Chi-restraints excluded: chain L residue 405 LEU Chi-restraints excluded: chain L residue 489 LEU Chi-restraints excluded: chain L residue 490 PHE Chi-restraints excluded: chain L residue 497 VAL Chi-restraints excluded: chain L residue 551 ILE Chi-restraints excluded: chain L residue 557 VAL Chi-restraints excluded: chain L residue 561 VAL Chi-restraints excluded: chain M residue 28 VAL Chi-restraints excluded: chain M residue 37 LEU Chi-restraints excluded: chain M residue 45 VAL Chi-restraints excluded: chain M residue 57 GLU Chi-restraints excluded: chain M residue 84 LEU Chi-restraints excluded: chain M residue 94 THR Chi-restraints excluded: chain M residue 102 LEU Chi-restraints excluded: chain M residue 124 VAL Chi-restraints excluded: chain M residue 131 THR Chi-restraints excluded: chain M residue 133 VAL Chi-restraints excluded: chain M residue 142 VAL Chi-restraints excluded: chain M residue 151 SER Chi-restraints excluded: chain M residue 163 ASP Chi-restraints excluded: chain M residue 165 LEU Chi-restraints excluded: chain M residue 183 ASN Chi-restraints excluded: chain M residue 189 THR Chi-restraints excluded: chain M residue 193 ASP Chi-restraints excluded: chain M residue 230 THR Chi-restraints excluded: chain M residue 233 PHE Chi-restraints excluded: chain M residue 244 VAL Chi-restraints excluded: chain M residue 246 THR Chi-restraints excluded: chain M residue 257 ARG Chi-restraints excluded: chain M residue 270 ILE Chi-restraints excluded: chain M residue 271 THR Chi-restraints excluded: chain M residue 309 LEU Chi-restraints excluded: chain M residue 317 VAL Chi-restraints excluded: chain M residue 321 VAL Chi-restraints excluded: chain M residue 327 PHE Chi-restraints excluded: chain M residue 347 THR Chi-restraints excluded: chain M residue 358 ASN Chi-restraints excluded: chain M residue 364 VAL Chi-restraints excluded: chain M residue 378 LEU Chi-restraints excluded: chain M residue 380 CYS Chi-restraints excluded: chain M residue 383 LEU Chi-restraints excluded: chain M residue 405 LEU Chi-restraints excluded: chain M residue 490 PHE Chi-restraints excluded: chain M residue 495 VAL Chi-restraints excluded: chain M residue 516 SER Chi-restraints excluded: chain M residue 546 GLN Chi-restraints excluded: chain M residue 561 VAL Chi-restraints excluded: chain N residue 45 VAL Chi-restraints excluded: chain N residue 49 THR Chi-restraints excluded: chain N residue 57 GLU Chi-restraints excluded: chain N residue 70 ILE Chi-restraints excluded: chain N residue 84 LEU Chi-restraints excluded: chain N residue 94 THR Chi-restraints excluded: chain N residue 95 SER Chi-restraints excluded: chain N residue 109 ASN Chi-restraints excluded: chain N residue 124 VAL Chi-restraints excluded: chain N residue 127 GLN Chi-restraints excluded: chain N residue 130 THR Chi-restraints excluded: chain N residue 133 VAL Chi-restraints excluded: chain N residue 142 VAL Chi-restraints excluded: chain N residue 163 ASP Chi-restraints excluded: chain N residue 180 LEU Chi-restraints excluded: chain N residue 183 ASN Chi-restraints excluded: chain N residue 189 THR Chi-restraints excluded: chain N residue 190 THR Chi-restraints excluded: chain N residue 209 LEU Chi-restraints excluded: chain N residue 219 VAL Chi-restraints excluded: chain N residue 230 THR Chi-restraints excluded: chain N residue 233 PHE Chi-restraints excluded: chain N residue 244 VAL Chi-restraints excluded: chain N residue 246 THR Chi-restraints excluded: chain N residue 284 VAL Chi-restraints excluded: chain N residue 309 LEU Chi-restraints excluded: chain N residue 317 VAL Chi-restraints excluded: chain N residue 327 PHE Chi-restraints excluded: chain N residue 336 LEU Chi-restraints excluded: chain N residue 347 THR Chi-restraints excluded: chain N residue 358 ASN Chi-restraints excluded: chain N residue 378 LEU Chi-restraints excluded: chain N residue 380 CYS Chi-restraints excluded: chain N residue 405 LEU Chi-restraints excluded: chain N residue 490 PHE Chi-restraints excluded: chain N residue 495 VAL Chi-restraints excluded: chain N residue 517 CYS Chi-restraints excluded: chain N residue 551 ILE Chi-restraints excluded: chain O residue 28 VAL Chi-restraints excluded: chain O residue 29 LEU Chi-restraints excluded: chain O residue 45 VAL Chi-restraints excluded: chain O residue 48 LEU Chi-restraints excluded: chain O residue 49 THR Chi-restraints excluded: chain O residue 102 LEU Chi-restraints excluded: chain O residue 115 GLU Chi-restraints excluded: chain O residue 122 LEU Chi-restraints excluded: chain O residue 130 THR Chi-restraints excluded: chain O residue 133 VAL Chi-restraints excluded: chain O residue 142 VAL Chi-restraints excluded: chain O residue 149 GLU Chi-restraints excluded: chain O residue 189 THR Chi-restraints excluded: chain O residue 190 THR Chi-restraints excluded: chain O residue 199 ILE Chi-restraints excluded: chain O residue 200 GLN Chi-restraints excluded: chain O residue 230 THR Chi-restraints excluded: chain O residue 244 VAL Chi-restraints excluded: chain O residue 246 THR Chi-restraints excluded: chain O residue 250 LEU Chi-restraints excluded: chain O residue 257 ARG Chi-restraints excluded: chain O residue 271 THR Chi-restraints excluded: chain O residue 284 VAL Chi-restraints excluded: chain O residue 289 SER Chi-restraints excluded: chain O residue 297 ILE Chi-restraints excluded: chain O residue 305 LEU Chi-restraints excluded: chain O residue 313 VAL Chi-restraints excluded: chain O residue 317 VAL Chi-restraints excluded: chain O residue 327 PHE Chi-restraints excluded: chain O residue 329 THR Chi-restraints excluded: chain O residue 336 LEU Chi-restraints excluded: chain O residue 338 SER Chi-restraints excluded: chain O residue 347 THR Chi-restraints excluded: chain O residue 358 ASN Chi-restraints excluded: chain O residue 364 VAL Chi-restraints excluded: chain O residue 378 LEU Chi-restraints excluded: chain O residue 380 CYS Chi-restraints excluded: chain O residue 390 THR Chi-restraints excluded: chain O residue 405 LEU Chi-restraints excluded: chain O residue 490 PHE Chi-restraints excluded: chain O residue 495 VAL Chi-restraints excluded: chain O residue 497 VAL Chi-restraints excluded: chain O residue 517 CYS Chi-restraints excluded: chain O residue 550 LEU Chi-restraints excluded: chain O residue 558 SER Chi-restraints excluded: chain O residue 561 VAL Chi-restraints excluded: chain O residue 563 SER Chi-restraints excluded: chain O residue 584 LEU Chi-restraints excluded: chain P residue 28 VAL Chi-restraints excluded: chain P residue 45 VAL Chi-restraints excluded: chain P residue 48 LEU Chi-restraints excluded: chain P residue 102 LEU Chi-restraints excluded: chain P residue 122 LEU Chi-restraints excluded: chain P residue 130 THR Chi-restraints excluded: chain P residue 133 VAL Chi-restraints excluded: chain P residue 142 VAL Chi-restraints excluded: chain P residue 144 ILE Chi-restraints excluded: chain P residue 145 ASN Chi-restraints excluded: chain P residue 149 GLU Chi-restraints excluded: chain P residue 151 SER Chi-restraints excluded: chain P residue 190 THR Chi-restraints excluded: chain P residue 199 ILE Chi-restraints excluded: chain P residue 200 GLN Chi-restraints excluded: chain P residue 209 LEU Chi-restraints excluded: chain P residue 230 THR Chi-restraints excluded: chain P residue 233 PHE Chi-restraints excluded: chain P residue 244 VAL Chi-restraints excluded: chain P residue 246 THR Chi-restraints excluded: chain P residue 258 VAL Chi-restraints excluded: chain P residue 270 ILE Chi-restraints excluded: chain P residue 279 ILE Chi-restraints excluded: chain P residue 283 LEU Chi-restraints excluded: chain P residue 284 VAL Chi-restraints excluded: chain P residue 298 ASN Chi-restraints excluded: chain P residue 317 VAL Chi-restraints excluded: chain P residue 327 PHE Chi-restraints excluded: chain P residue 329 THR Chi-restraints excluded: chain P residue 336 LEU Chi-restraints excluded: chain P residue 347 THR Chi-restraints excluded: chain P residue 364 VAL Chi-restraints excluded: chain P residue 378 LEU Chi-restraints excluded: chain P residue 380 CYS Chi-restraints excluded: chain P residue 390 THR Chi-restraints excluded: chain P residue 405 LEU Chi-restraints excluded: chain P residue 490 PHE Chi-restraints excluded: chain P residue 495 VAL Chi-restraints excluded: chain P residue 497 VAL Chi-restraints excluded: chain P residue 550 LEU Chi-restraints excluded: chain P residue 557 VAL Chi-restraints excluded: chain P residue 561 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 864 random chunks: chunk 695 optimal weight: 5.9990 chunk 474 optimal weight: 2.9990 chunk 12 optimal weight: 0.8980 chunk 621 optimal weight: 0.1980 chunk 344 optimal weight: 0.0570 chunk 712 optimal weight: 2.9990 chunk 577 optimal weight: 6.9990 chunk 0 optimal weight: 6.9990 chunk 426 optimal weight: 5.9990 chunk 749 optimal weight: 2.9990 chunk 210 optimal weight: 8.9990 overall best weight: 1.4302 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 169 GLN ** B 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 72 GLN ** C 183 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 281 ASN ** E 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 36 ASN ** F 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 183 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 281 ASN ** H 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 117 GLN ** I 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 60 GLN ** J 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 117 GLN N 183 ASN O 183 ASN ** P 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 403 HIS Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8084 moved from start: 0.2829 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.067 69952 Z= 0.268 Angle : 0.697 11.910 94992 Z= 0.347 Chirality : 0.047 0.252 10784 Planarity : 0.004 0.047 12384 Dihedral : 9.378 59.733 11052 Min Nonbonded Distance : 2.175 Molprobity Statistics. All-atom Clashscore : 8.53 Ramachandran Plot: Outliers : 0.00 % Allowed : 13.68 % Favored : 86.32 % Rotamer: Outliers : 10.57 % Allowed : 23.96 % Favored : 65.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.48 (0.09), residues: 8576 helix: -1.44 (0.13), residues: 1536 sheet: -2.71 (0.13), residues: 1440 loop : -2.59 (0.08), residues: 5600 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP P 34 HIS 0.003 0.001 HIS B 203 PHE 0.032 0.001 PHE O 515 TYR 0.015 0.001 TYR C 501 ARG 0.011 0.000 ARG C 257 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17152 Ramachandran restraints generated. 8576 Oldfield, 0 Emsley, 8576 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17152 Ramachandran restraints generated. 8576 Oldfield, 0 Emsley, 8576 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2717 residues out of total 7648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 803 poor density : 1914 time to evaluate : 6.090 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: A 27 GLU cc_start: 0.7316 (pt0) cc_final: 0.7055 (pt0) REVERT: A 44 ARG cc_start: 0.8017 (mmm-85) cc_final: 0.7730 (ttm-80) REVERT: A 48 LEU cc_start: 0.8824 (OUTLIER) cc_final: 0.8521 (pp) REVERT: A 102 LEU cc_start: 0.8471 (OUTLIER) cc_final: 0.8135 (tp) REVERT: A 104 LEU cc_start: 0.7499 (OUTLIER) cc_final: 0.7191 (tt) REVERT: A 149 GLU cc_start: 0.8496 (OUTLIER) cc_final: 0.8090 (pt0) REVERT: A 169 GLN cc_start: 0.6679 (mp10) cc_final: 0.5731 (mp10) REVERT: A 232 ASN cc_start: 0.8886 (t0) cc_final: 0.8560 (t0) REVERT: A 236 GLU cc_start: 0.6320 (pp20) cc_final: 0.6056 (pp20) REVERT: A 301 MET cc_start: 0.7733 (mmm) cc_final: 0.7522 (mmm) REVERT: A 312 LYS cc_start: 0.8352 (ttmt) cc_final: 0.7922 (tttt) REVERT: A 325 TYR cc_start: 0.8784 (m-80) cc_final: 0.8541 (m-80) REVERT: A 335 ASP cc_start: 0.7871 (t0) cc_final: 0.7352 (t0) REVERT: A 547 HIS cc_start: 0.8311 (m-70) cc_final: 0.7992 (m90) REVERT: B 44 ARG cc_start: 0.7939 (mmm-85) cc_final: 0.7656 (ttm-80) REVERT: B 48 LEU cc_start: 0.8841 (OUTLIER) cc_final: 0.8604 (pp) REVERT: B 157 GLU cc_start: 0.7580 (mp0) cc_final: 0.6968 (mp0) REVERT: B 160 ASP cc_start: 0.7566 (t0) cc_final: 0.7338 (t0) REVERT: B 169 GLN cc_start: 0.7560 (mt0) cc_final: 0.7116 (mp-120) REVERT: B 180 LEU cc_start: 0.8967 (OUTLIER) cc_final: 0.8751 (tm) REVERT: B 183 ASN cc_start: 0.8273 (m-40) cc_final: 0.7909 (t0) REVERT: B 233 PHE cc_start: 0.8214 (OUTLIER) cc_final: 0.7585 (m-10) REVERT: B 250 LEU cc_start: 0.8913 (OUTLIER) cc_final: 0.8607 (tp) REVERT: B 358 ASN cc_start: 0.8429 (OUTLIER) cc_final: 0.7947 (p0) REVERT: C 44 ARG cc_start: 0.8122 (mmm160) cc_final: 0.7905 (ttm-80) REVERT: C 157 GLU cc_start: 0.7468 (mp0) cc_final: 0.6988 (mp0) REVERT: C 169 GLN cc_start: 0.6987 (mp10) cc_final: 0.5938 (mp10) REVERT: C 171 ARG cc_start: 0.8132 (ttm-80) cc_final: 0.7829 (ttp80) REVERT: C 309 LEU cc_start: 0.8735 (OUTLIER) cc_final: 0.8336 (tm) REVERT: C 335 ASP cc_start: 0.7898 (t0) cc_final: 0.7383 (t0) REVERT: C 342 ASN cc_start: 0.8886 (t0) cc_final: 0.8594 (t0) REVERT: C 358 ASN cc_start: 0.8492 (OUTLIER) cc_final: 0.8156 (p0) REVERT: D 36 ASN cc_start: 0.8642 (t0) cc_final: 0.8258 (t0) REVERT: D 44 ARG cc_start: 0.7943 (mmm160) cc_final: 0.7497 (ttm-80) REVERT: D 48 LEU cc_start: 0.8990 (OUTLIER) cc_final: 0.8769 (pp) REVERT: D 109 ASN cc_start: 0.8749 (t0) cc_final: 0.8315 (t0) REVERT: D 115 GLU cc_start: 0.7664 (tm-30) cc_final: 0.7315 (tm-30) REVERT: D 125 LYS cc_start: 0.9156 (tppt) cc_final: 0.8629 (tppp) REVERT: D 171 ARG cc_start: 0.7978 (ttm-80) cc_final: 0.7251 (tmm-80) REVERT: D 183 ASN cc_start: 0.8299 (m-40) cc_final: 0.7850 (t0) REVERT: D 233 PHE cc_start: 0.8306 (OUTLIER) cc_final: 0.7799 (m-10) REVERT: D 283 LEU cc_start: 0.8552 (OUTLIER) cc_final: 0.8192 (mp) REVERT: D 342 ASN cc_start: 0.8731 (t0) cc_final: 0.8499 (t0) REVERT: D 442 GLU cc_start: 0.7640 (tm-30) cc_final: 0.7057 (tm-30) REVERT: E 15 GLN cc_start: 0.8601 (tp40) cc_final: 0.7599 (tp40) REVERT: E 35 ASP cc_start: 0.8346 (t0) cc_final: 0.8056 (t0) REVERT: E 42 MET cc_start: 0.8555 (pmm) cc_final: 0.8250 (pmm) REVERT: E 48 LEU cc_start: 0.8922 (OUTLIER) cc_final: 0.8646 (pp) REVERT: E 79 MET cc_start: 0.7910 (mmm) cc_final: 0.7565 (mpp) REVERT: E 148 LEU cc_start: 0.8575 (OUTLIER) cc_final: 0.8238 (mp) REVERT: E 157 GLU cc_start: 0.7495 (mp0) cc_final: 0.6931 (mp0) REVERT: E 171 ARG cc_start: 0.8032 (ttm-80) cc_final: 0.7794 (ttp80) REVERT: E 180 LEU cc_start: 0.8850 (OUTLIER) cc_final: 0.8588 (tm) REVERT: E 200 GLN cc_start: 0.9127 (OUTLIER) cc_final: 0.8388 (tm-30) REVERT: E 232 ASN cc_start: 0.8858 (t0) cc_final: 0.8509 (t0) REVERT: E 287 ASP cc_start: 0.7351 (OUTLIER) cc_final: 0.7028 (p0) REVERT: E 335 ASP cc_start: 0.7843 (t0) cc_final: 0.7282 (t0) REVERT: E 442 GLU cc_start: 0.7018 (tm-30) cc_final: 0.6766 (tm-30) REVERT: E 547 HIS cc_start: 0.8174 (m-70) cc_final: 0.7916 (m90) REVERT: F 48 LEU cc_start: 0.8923 (OUTLIER) cc_final: 0.8692 (pp) REVERT: F 115 GLU cc_start: 0.7518 (tm-30) cc_final: 0.6975 (tm-30) REVERT: F 145 ASN cc_start: 0.8490 (p0) cc_final: 0.8090 (p0) REVERT: F 169 GLN cc_start: 0.6753 (mp10) cc_final: 0.6282 (mp10) REVERT: F 180 LEU cc_start: 0.8971 (OUTLIER) cc_final: 0.8662 (tm) REVERT: F 183 ASN cc_start: 0.8310 (m-40) cc_final: 0.7733 (t0) REVERT: F 200 GLN cc_start: 0.9199 (OUTLIER) cc_final: 0.8734 (tm-30) REVERT: F 229 ASN cc_start: 0.8836 (m-40) cc_final: 0.8631 (t0) REVERT: F 232 ASN cc_start: 0.8678 (t0) cc_final: 0.8419 (t0) REVERT: F 233 PHE cc_start: 0.8465 (OUTLIER) cc_final: 0.7231 (m-10) REVERT: F 325 TYR cc_start: 0.8967 (OUTLIER) cc_final: 0.8708 (m-80) REVERT: F 335 ASP cc_start: 0.7689 (t0) cc_final: 0.7184 (t0) REVERT: F 358 ASN cc_start: 0.8615 (OUTLIER) cc_final: 0.8192 (p0) REVERT: F 410 GLU cc_start: 0.7529 (pt0) cc_final: 0.7108 (pt0) REVERT: F 442 GLU cc_start: 0.7485 (tm-30) cc_final: 0.7041 (tm-30) REVERT: G 157 GLU cc_start: 0.7355 (mp0) cc_final: 0.6813 (mp0) REVERT: G 171 ARG cc_start: 0.8046 (ttm-80) cc_final: 0.7694 (tmm-80) REVERT: G 172 MET cc_start: 0.8734 (tmm) cc_final: 0.8526 (tmm) REVERT: G 209 LEU cc_start: 0.9360 (OUTLIER) cc_final: 0.9148 (tm) REVERT: G 236 GLU cc_start: 0.6460 (pp20) cc_final: 0.6109 (pp20) REVERT: G 309 LEU cc_start: 0.8723 (OUTLIER) cc_final: 0.8410 (tm) REVERT: G 342 ASN cc_start: 0.9111 (t0) cc_final: 0.8815 (t0) REVERT: G 358 ASN cc_start: 0.8514 (OUTLIER) cc_final: 0.8247 (p0) REVERT: H 48 LEU cc_start: 0.8976 (OUTLIER) cc_final: 0.8572 (pp) REVERT: H 83 ILE cc_start: 0.9123 (mp) cc_final: 0.8885 (mt) REVERT: H 125 LYS cc_start: 0.8906 (tppt) cc_final: 0.8369 (tppp) REVERT: H 156 LYS cc_start: 0.8966 (tttm) cc_final: 0.8736 (tppt) REVERT: H 158 LEU cc_start: 0.8713 (tp) cc_final: 0.8490 (tp) REVERT: H 172 MET cc_start: 0.8680 (tmm) cc_final: 0.8439 (tmm) REVERT: H 183 ASN cc_start: 0.8483 (t0) cc_final: 0.7689 (t0) REVERT: H 200 GLN cc_start: 0.9230 (OUTLIER) cc_final: 0.8705 (tm-30) REVERT: H 232 ASN cc_start: 0.8656 (t0) cc_final: 0.8396 (t0) REVERT: H 233 PHE cc_start: 0.8352 (OUTLIER) cc_final: 0.7779 (m-10) REVERT: H 261 ILE cc_start: 0.9093 (pt) cc_final: 0.8874 (pt) REVERT: H 283 LEU cc_start: 0.8657 (OUTLIER) cc_final: 0.8361 (mp) REVERT: H 342 ASN cc_start: 0.8959 (t0) cc_final: 0.8605 (t0) REVERT: H 383 LEU cc_start: 0.6596 (OUTLIER) cc_final: 0.6366 (tt) REVERT: H 491 GLU cc_start: 0.7715 (mt-10) cc_final: 0.7503 (mp0) REVERT: H 570 SER cc_start: 0.9315 (m) cc_final: 0.9024 (p) REVERT: I 104 LEU cc_start: 0.7065 (OUTLIER) cc_final: 0.6753 (tt) REVERT: I 131 THR cc_start: 0.8916 (OUTLIER) cc_final: 0.8666 (m) REVERT: I 171 ARG cc_start: 0.8020 (ttm-80) cc_final: 0.7733 (ttp80) REVERT: I 180 LEU cc_start: 0.8895 (OUTLIER) cc_final: 0.8615 (tm) REVERT: I 200 GLN cc_start: 0.9212 (OUTLIER) cc_final: 0.8553 (tm-30) REVERT: I 217 SER cc_start: 0.9032 (m) cc_final: 0.8792 (p) REVERT: I 232 ASN cc_start: 0.8859 (t0) cc_final: 0.8573 (t0) REVERT: I 335 ASP cc_start: 0.7709 (t0) cc_final: 0.7124 (t0) REVERT: I 342 ASN cc_start: 0.8979 (t0) cc_final: 0.8728 (t0) REVERT: I 358 ASN cc_start: 0.8183 (OUTLIER) cc_final: 0.7717 (p0) REVERT: I 383 LEU cc_start: 0.5904 (OUTLIER) cc_final: 0.5518 (tt) REVERT: I 436 PHE cc_start: 0.7987 (t80) cc_final: 0.7697 (t80) REVERT: I 442 GLU cc_start: 0.6510 (tm-30) cc_final: 0.6182 (tm-30) REVERT: I 515 PHE cc_start: 0.8434 (p90) cc_final: 0.8219 (p90) REVERT: J 48 LEU cc_start: 0.8981 (OUTLIER) cc_final: 0.8762 (pp) REVERT: J 150 LEU cc_start: 0.9383 (OUTLIER) cc_final: 0.9034 (mp) REVERT: J 180 LEU cc_start: 0.9045 (OUTLIER) cc_final: 0.8710 (tm) REVERT: J 200 GLN cc_start: 0.9252 (OUTLIER) cc_final: 0.8735 (tm-30) REVERT: J 232 ASN cc_start: 0.8763 (t0) cc_final: 0.8461 (t0) REVERT: J 233 PHE cc_start: 0.8355 (OUTLIER) cc_final: 0.7249 (m-10) REVERT: J 283 LEU cc_start: 0.8650 (mm) cc_final: 0.8371 (mp) REVERT: J 325 TYR cc_start: 0.8951 (OUTLIER) cc_final: 0.8728 (m-80) REVERT: J 335 ASP cc_start: 0.7752 (t0) cc_final: 0.7259 (t0) REVERT: J 358 ASN cc_start: 0.8119 (OUTLIER) cc_final: 0.7618 (p0) REVERT: J 584 LEU cc_start: 0.6650 (pt) cc_final: 0.6205 (pp) REVERT: K 125 LYS cc_start: 0.8653 (mmtp) cc_final: 0.8371 (mptt) REVERT: K 129 ILE cc_start: 0.8728 (OUTLIER) cc_final: 0.8235 (mm) REVERT: K 149 GLU cc_start: 0.8057 (mt-10) cc_final: 0.7518 (pt0) REVERT: K 157 GLU cc_start: 0.7505 (mp0) cc_final: 0.7043 (mp0) REVERT: K 182 LEU cc_start: 0.9360 (tt) cc_final: 0.9053 (tp) REVERT: K 183 ASN cc_start: 0.8492 (t0) cc_final: 0.8278 (t0) REVERT: K 217 SER cc_start: 0.8964 (m) cc_final: 0.8593 (p) REVERT: K 232 ASN cc_start: 0.8675 (t0) cc_final: 0.8392 (t0) REVERT: K 257 ARG cc_start: 0.8677 (OUTLIER) cc_final: 0.8278 (ptt-90) REVERT: K 309 LEU cc_start: 0.8616 (OUTLIER) cc_final: 0.8303 (tm) REVERT: K 312 LYS cc_start: 0.8430 (ttmt) cc_final: 0.7904 (tttm) REVERT: K 335 ASP cc_start: 0.7834 (t0) cc_final: 0.7263 (t0) REVERT: K 342 ASN cc_start: 0.9167 (t0) cc_final: 0.8844 (t0) REVERT: K 547 HIS cc_start: 0.8538 (m-70) cc_final: 0.8255 (m90) REVERT: L 44 ARG cc_start: 0.7767 (mmm-85) cc_final: 0.7560 (ttm-80) REVERT: L 65 ASP cc_start: 0.8006 (t70) cc_final: 0.7765 (t0) REVERT: L 129 ILE cc_start: 0.8977 (pp) cc_final: 0.8552 (mm) REVERT: L 139 VAL cc_start: 0.9499 (OUTLIER) cc_final: 0.9143 (t) REVERT: L 158 LEU cc_start: 0.8788 (tp) cc_final: 0.8559 (tp) REVERT: L 171 ARG cc_start: 0.8230 (ttm-80) cc_final: 0.7340 (tmm-80) REVERT: L 183 ASN cc_start: 0.8416 (t0) cc_final: 0.7705 (t0) REVERT: L 200 GLN cc_start: 0.9143 (OUTLIER) cc_final: 0.8599 (tm-30) REVERT: L 217 SER cc_start: 0.9061 (m) cc_final: 0.8852 (p) REVERT: L 233 PHE cc_start: 0.8435 (OUTLIER) cc_final: 0.7843 (m-10) REVERT: L 283 LEU cc_start: 0.8739 (OUTLIER) cc_final: 0.8422 (mp) REVERT: L 325 TYR cc_start: 0.9068 (m-80) cc_final: 0.8714 (m-80) REVERT: L 342 ASN cc_start: 0.8906 (t0) cc_final: 0.8627 (t0) REVERT: L 491 GLU cc_start: 0.7683 (mp0) cc_final: 0.7376 (mp0) REVERT: M 42 MET cc_start: 0.8411 (pmm) cc_final: 0.8099 (pmm) REVERT: M 44 ARG cc_start: 0.8096 (mmm-85) cc_final: 0.7772 (ttm-80) REVERT: M 102 LEU cc_start: 0.8531 (OUTLIER) cc_final: 0.8234 (tp) REVERT: M 104 LEU cc_start: 0.7202 (OUTLIER) cc_final: 0.6905 (tt) REVERT: M 131 THR cc_start: 0.8917 (OUTLIER) cc_final: 0.8610 (m) REVERT: M 145 ASN cc_start: 0.8266 (p0) cc_final: 0.8002 (p0) REVERT: M 157 GLU cc_start: 0.7605 (mp0) cc_final: 0.7205 (mp0) REVERT: M 171 ARG cc_start: 0.8145 (ttm-80) cc_final: 0.7694 (ttp80) REVERT: M 172 MET cc_start: 0.8208 (tmm) cc_final: 0.7919 (tmm) REVERT: M 180 LEU cc_start: 0.8926 (OUTLIER) cc_final: 0.8653 (tm) REVERT: M 232 ASN cc_start: 0.8863 (t0) cc_final: 0.8618 (t0) REVERT: M 277 GLN cc_start: 0.8463 (tp40) cc_final: 0.8227 (tp40) REVERT: M 312 LYS cc_start: 0.8278 (ttmt) cc_final: 0.7824 (ttpt) REVERT: M 325 TYR cc_start: 0.8831 (m-80) cc_final: 0.8512 (m-80) REVERT: M 383 LEU cc_start: 0.6016 (OUTLIER) cc_final: 0.5765 (tt) REVERT: M 436 PHE cc_start: 0.8110 (t80) cc_final: 0.7836 (t80) REVERT: M 442 GLU cc_start: 0.6185 (tm-30) cc_final: 0.5641 (tm-30) REVERT: M 547 HIS cc_start: 0.8065 (m-70) cc_final: 0.7735 (m90) REVERT: M 566 PHE cc_start: 0.8090 (m-80) cc_final: 0.7863 (m-80) REVERT: N 127 GLN cc_start: 0.8248 (OUTLIER) cc_final: 0.7720 (mm110) REVERT: N 157 GLU cc_start: 0.7632 (mp0) cc_final: 0.6968 (mp0) REVERT: N 158 LEU cc_start: 0.8878 (tp) cc_final: 0.8656 (tp) REVERT: N 180 LEU cc_start: 0.9124 (OUTLIER) cc_final: 0.8775 (tm) REVERT: N 183 ASN cc_start: 0.8351 (OUTLIER) cc_final: 0.7915 (t0) REVERT: N 232 ASN cc_start: 0.8672 (t0) cc_final: 0.8422 (t0) REVERT: N 233 PHE cc_start: 0.8482 (OUTLIER) cc_final: 0.7482 (m-10) REVERT: N 358 ASN cc_start: 0.8246 (OUTLIER) cc_final: 0.7797 (p0) REVERT: N 553 ASP cc_start: 0.8230 (t0) cc_final: 0.7880 (p0) REVERT: O 40 VAL cc_start: 0.9356 (m) cc_final: 0.8930 (p) REVERT: O 91 GLN cc_start: 0.8501 (mp10) cc_final: 0.8290 (mp10) REVERT: O 157 GLU cc_start: 0.7626 (mp0) cc_final: 0.7128 (mp0) REVERT: O 171 ARG cc_start: 0.8026 (ttp80) cc_final: 0.7708 (ttp80) REVERT: O 232 ASN cc_start: 0.8724 (t0) cc_final: 0.8460 (t0) REVERT: O 312 LYS cc_start: 0.8426 (ttmt) cc_final: 0.8058 (tttt) REVERT: O 335 ASP cc_start: 0.7563 (t0) cc_final: 0.7101 (t0) REVERT: O 342 ASN cc_start: 0.8819 (t0) cc_final: 0.8436 (t0) REVERT: O 358 ASN cc_start: 0.8614 (p0) cc_final: 0.8061 (p0) REVERT: P 44 ARG cc_start: 0.7850 (mmm-85) cc_final: 0.7630 (ttm-80) REVERT: P 48 LEU cc_start: 0.8903 (OUTLIER) cc_final: 0.8691 (pp) REVERT: P 115 GLU cc_start: 0.7817 (tm-30) cc_final: 0.7467 (tm-30) REVERT: P 144 ILE cc_start: 0.8339 (OUTLIER) cc_final: 0.7905 (pt) REVERT: P 149 GLU cc_start: 0.8420 (OUTLIER) cc_final: 0.8165 (pt0) REVERT: P 183 ASN cc_start: 0.8349 (m-40) cc_final: 0.7876 (t0) REVERT: P 200 GLN cc_start: 0.9120 (OUTLIER) cc_final: 0.8659 (tm-30) REVERT: P 217 SER cc_start: 0.9126 (m) cc_final: 0.8925 (p) REVERT: P 232 ASN cc_start: 0.8834 (t0) cc_final: 0.8601 (t0) REVERT: P 233 PHE cc_start: 0.8496 (OUTLIER) cc_final: 0.7887 (m-10) REVERT: P 283 LEU cc_start: 0.8594 (OUTLIER) cc_final: 0.8224 (mp) REVERT: P 298 ASN cc_start: 0.8415 (OUTLIER) cc_final: 0.8206 (t0) REVERT: P 342 ASN cc_start: 0.8780 (t0) cc_final: 0.8437 (t0) outliers start: 803 outliers final: 606 residues processed: 2396 average time/residue: 0.5562 time to fit residues: 2373.3921 Evaluate side-chains 2555 residues out of total 7648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 676 poor density : 1879 time to evaluate : 5.831 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 VAL Chi-restraints excluded: chain A residue 37 LEU Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 48 LEU Chi-restraints excluded: chain A residue 57 GLU Chi-restraints excluded: chain A residue 70 ILE Chi-restraints excluded: chain A residue 84 LEU Chi-restraints excluded: chain A residue 94 THR Chi-restraints excluded: chain A residue 95 SER Chi-restraints excluded: chain A residue 102 LEU Chi-restraints excluded: chain A residue 104 LEU Chi-restraints excluded: chain A residue 124 VAL Chi-restraints excluded: chain A residue 129 ILE Chi-restraints excluded: chain A residue 133 VAL Chi-restraints excluded: chain A residue 142 VAL Chi-restraints excluded: chain A residue 148 LEU Chi-restraints excluded: chain A residue 149 GLU Chi-restraints excluded: chain A residue 151 SER Chi-restraints excluded: chain A residue 163 ASP Chi-restraints excluded: chain A residue 165 LEU Chi-restraints excluded: chain A residue 189 THR Chi-restraints excluded: chain A residue 230 THR Chi-restraints excluded: chain A residue 233 PHE Chi-restraints excluded: chain A residue 244 VAL Chi-restraints excluded: chain A residue 246 THR Chi-restraints excluded: chain A residue 257 ARG Chi-restraints excluded: chain A residue 270 ILE Chi-restraints excluded: chain A residue 284 VAL Chi-restraints excluded: chain A residue 309 LEU Chi-restraints excluded: chain A residue 317 VAL Chi-restraints excluded: chain A residue 336 LEU Chi-restraints excluded: chain A residue 347 THR Chi-restraints excluded: chain A residue 378 LEU Chi-restraints excluded: chain A residue 380 CYS Chi-restraints excluded: chain A residue 405 LEU Chi-restraints excluded: chain A residue 490 PHE Chi-restraints excluded: chain A residue 495 VAL Chi-restraints excluded: chain A residue 497 VAL Chi-restraints excluded: chain A residue 516 SER Chi-restraints excluded: chain A residue 517 CYS Chi-restraints excluded: chain A residue 557 VAL Chi-restraints excluded: chain A residue 558 SER Chi-restraints excluded: chain A residue 561 VAL Chi-restraints excluded: chain A residue 570 SER Chi-restraints excluded: chain A residue 584 LEU Chi-restraints excluded: chain B residue 17 CYS Chi-restraints excluded: chain B residue 23 LEU Chi-restraints excluded: chain B residue 45 VAL Chi-restraints excluded: chain B residue 48 LEU Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 94 THR Chi-restraints excluded: chain B residue 95 SER Chi-restraints excluded: chain B residue 97 SER Chi-restraints excluded: chain B residue 115 GLU Chi-restraints excluded: chain B residue 122 LEU Chi-restraints excluded: chain B residue 124 VAL Chi-restraints excluded: chain B residue 126 ASP Chi-restraints excluded: chain B residue 130 THR Chi-restraints excluded: chain B residue 142 VAL Chi-restraints excluded: chain B residue 148 LEU Chi-restraints excluded: chain B residue 149 GLU Chi-restraints excluded: chain B residue 180 LEU Chi-restraints excluded: chain B residue 189 THR Chi-restraints excluded: chain B residue 190 THR Chi-restraints excluded: chain B residue 193 ASP Chi-restraints excluded: chain B residue 209 LEU Chi-restraints excluded: chain B residue 222 SER Chi-restraints excluded: chain B residue 233 PHE Chi-restraints excluded: chain B residue 244 VAL Chi-restraints excluded: chain B residue 246 THR Chi-restraints excluded: chain B residue 250 LEU Chi-restraints excluded: chain B residue 258 VAL Chi-restraints excluded: chain B residue 261 ILE Chi-restraints excluded: chain B residue 270 ILE Chi-restraints excluded: chain B residue 280 THR Chi-restraints excluded: chain B residue 284 VAL Chi-restraints excluded: chain B residue 309 LEU Chi-restraints excluded: chain B residue 317 VAL Chi-restraints excluded: chain B residue 327 PHE Chi-restraints excluded: chain B residue 347 THR Chi-restraints excluded: chain B residue 358 ASN Chi-restraints excluded: chain B residue 378 LEU Chi-restraints excluded: chain B residue 380 CYS Chi-restraints excluded: chain B residue 405 LEU Chi-restraints excluded: chain B residue 490 PHE Chi-restraints excluded: chain B residue 495 VAL Chi-restraints excluded: chain B residue 551 ILE Chi-restraints excluded: chain B residue 557 VAL Chi-restraints excluded: chain B residue 584 LEU Chi-restraints excluded: chain C residue 28 VAL Chi-restraints excluded: chain C residue 45 VAL Chi-restraints excluded: chain C residue 48 LEU Chi-restraints excluded: chain C residue 49 THR Chi-restraints excluded: chain C residue 69 THR Chi-restraints excluded: chain C residue 84 LEU Chi-restraints excluded: chain C residue 102 LEU Chi-restraints excluded: chain C residue 113 SER Chi-restraints excluded: chain C residue 115 GLU Chi-restraints excluded: chain C residue 124 VAL Chi-restraints excluded: chain C residue 130 THR Chi-restraints excluded: chain C residue 133 VAL Chi-restraints excluded: chain C residue 142 VAL Chi-restraints excluded: chain C residue 145 ASN Chi-restraints excluded: chain C residue 149 GLU Chi-restraints excluded: chain C residue 163 ASP Chi-restraints excluded: chain C residue 189 THR Chi-restraints excluded: chain C residue 190 THR Chi-restraints excluded: chain C residue 199 ILE Chi-restraints excluded: chain C residue 230 THR Chi-restraints excluded: chain C residue 246 THR Chi-restraints excluded: chain C residue 250 LEU Chi-restraints excluded: chain C residue 258 VAL Chi-restraints excluded: chain C residue 279 ILE Chi-restraints excluded: chain C residue 289 SER Chi-restraints excluded: chain C residue 297 ILE Chi-restraints excluded: chain C residue 309 LEU Chi-restraints excluded: chain C residue 317 VAL Chi-restraints excluded: chain C residue 327 PHE Chi-restraints excluded: chain C residue 336 LEU Chi-restraints excluded: chain C residue 347 THR Chi-restraints excluded: chain C residue 358 ASN Chi-restraints excluded: chain C residue 364 VAL Chi-restraints excluded: chain C residue 378 LEU Chi-restraints excluded: chain C residue 380 CYS Chi-restraints excluded: chain C residue 390 THR Chi-restraints excluded: chain C residue 405 LEU Chi-restraints excluded: chain C residue 490 PHE Chi-restraints excluded: chain C residue 495 VAL Chi-restraints excluded: chain C residue 497 VAL Chi-restraints excluded: chain C residue 551 ILE Chi-restraints excluded: chain C residue 558 SER Chi-restraints excluded: chain C residue 561 VAL Chi-restraints excluded: chain D residue 28 VAL Chi-restraints excluded: chain D residue 45 VAL Chi-restraints excluded: chain D residue 48 LEU Chi-restraints excluded: chain D residue 84 LEU Chi-restraints excluded: chain D residue 95 SER Chi-restraints excluded: chain D residue 102 LEU Chi-restraints excluded: chain D residue 113 SER Chi-restraints excluded: chain D residue 122 LEU Chi-restraints excluded: chain D residue 130 THR Chi-restraints excluded: chain D residue 133 VAL Chi-restraints excluded: chain D residue 142 VAL Chi-restraints excluded: chain D residue 151 SER Chi-restraints excluded: chain D residue 190 THR Chi-restraints excluded: chain D residue 199 ILE Chi-restraints excluded: chain D residue 209 LEU Chi-restraints excluded: chain D residue 222 SER Chi-restraints excluded: chain D residue 230 THR Chi-restraints excluded: chain D residue 233 PHE Chi-restraints excluded: chain D residue 244 VAL Chi-restraints excluded: chain D residue 257 ARG Chi-restraints excluded: chain D residue 270 ILE Chi-restraints excluded: chain D residue 271 THR Chi-restraints excluded: chain D residue 283 LEU Chi-restraints excluded: chain D residue 289 SER Chi-restraints excluded: chain D residue 309 LEU Chi-restraints excluded: chain D residue 317 VAL Chi-restraints excluded: chain D residue 327 PHE Chi-restraints excluded: chain D residue 329 THR Chi-restraints excluded: chain D residue 336 LEU Chi-restraints excluded: chain D residue 347 THR Chi-restraints excluded: chain D residue 353 GLU Chi-restraints excluded: chain D residue 364 VAL Chi-restraints excluded: chain D residue 378 LEU Chi-restraints excluded: chain D residue 380 CYS Chi-restraints excluded: chain D residue 390 THR Chi-restraints excluded: chain D residue 405 LEU Chi-restraints excluded: chain D residue 490 PHE Chi-restraints excluded: chain D residue 495 VAL Chi-restraints excluded: chain D residue 497 VAL Chi-restraints excluded: chain D residue 540 CYS Chi-restraints excluded: chain D residue 551 ILE Chi-restraints excluded: chain D residue 561 VAL Chi-restraints excluded: chain D residue 563 SER Chi-restraints excluded: chain D residue 570 SER Chi-restraints excluded: chain D residue 584 LEU Chi-restraints excluded: chain E residue 28 VAL Chi-restraints excluded: chain E residue 45 VAL Chi-restraints excluded: chain E residue 48 LEU Chi-restraints excluded: chain E residue 69 THR Chi-restraints excluded: chain E residue 124 VAL Chi-restraints excluded: chain E residue 129 ILE Chi-restraints excluded: chain E residue 131 THR Chi-restraints excluded: chain E residue 133 VAL Chi-restraints excluded: chain E residue 142 VAL Chi-restraints excluded: chain E residue 145 ASN Chi-restraints excluded: chain E residue 148 LEU Chi-restraints excluded: chain E residue 180 LEU Chi-restraints excluded: chain E residue 200 GLN Chi-restraints excluded: chain E residue 230 THR Chi-restraints excluded: chain E residue 233 PHE Chi-restraints excluded: chain E residue 246 THR Chi-restraints excluded: chain E residue 257 ARG Chi-restraints excluded: chain E residue 270 ILE Chi-restraints excluded: chain E residue 271 THR Chi-restraints excluded: chain E residue 284 VAL Chi-restraints excluded: chain E residue 287 ASP Chi-restraints excluded: chain E residue 289 SER Chi-restraints excluded: chain E residue 309 LEU Chi-restraints excluded: chain E residue 317 VAL Chi-restraints excluded: chain E residue 336 LEU Chi-restraints excluded: chain E residue 347 THR Chi-restraints excluded: chain E residue 351 SER Chi-restraints excluded: chain E residue 378 LEU Chi-restraints excluded: chain E residue 380 CYS Chi-restraints excluded: chain E residue 405 LEU Chi-restraints excluded: chain E residue 490 PHE Chi-restraints excluded: chain E residue 495 VAL Chi-restraints excluded: chain E residue 497 VAL Chi-restraints excluded: chain E residue 561 VAL Chi-restraints excluded: chain F residue 17 CYS Chi-restraints excluded: chain F residue 48 LEU Chi-restraints excluded: chain F residue 57 GLU Chi-restraints excluded: chain F residue 70 ILE Chi-restraints excluded: chain F residue 84 LEU Chi-restraints excluded: chain F residue 94 THR Chi-restraints excluded: chain F residue 95 SER Chi-restraints excluded: chain F residue 124 VAL Chi-restraints excluded: chain F residue 130 THR Chi-restraints excluded: chain F residue 133 VAL Chi-restraints excluded: chain F residue 142 VAL Chi-restraints excluded: chain F residue 148 LEU Chi-restraints excluded: chain F residue 149 GLU Chi-restraints excluded: chain F residue 151 SER Chi-restraints excluded: chain F residue 180 LEU Chi-restraints excluded: chain F residue 186 THR Chi-restraints excluded: chain F residue 189 THR Chi-restraints excluded: chain F residue 190 THR Chi-restraints excluded: chain F residue 192 VAL Chi-restraints excluded: chain F residue 200 GLN Chi-restraints excluded: chain F residue 209 LEU Chi-restraints excluded: chain F residue 230 THR Chi-restraints excluded: chain F residue 233 PHE Chi-restraints excluded: chain F residue 244 VAL Chi-restraints excluded: chain F residue 246 THR Chi-restraints excluded: chain F residue 257 ARG Chi-restraints excluded: chain F residue 261 ILE Chi-restraints excluded: chain F residue 270 ILE Chi-restraints excluded: chain F residue 271 THR Chi-restraints excluded: chain F residue 309 LEU Chi-restraints excluded: chain F residue 317 VAL Chi-restraints excluded: chain F residue 325 TYR Chi-restraints excluded: chain F residue 327 PHE Chi-restraints excluded: chain F residue 329 THR Chi-restraints excluded: chain F residue 347 THR Chi-restraints excluded: chain F residue 358 ASN Chi-restraints excluded: chain F residue 378 LEU Chi-restraints excluded: chain F residue 380 CYS Chi-restraints excluded: chain F residue 479 SER Chi-restraints excluded: chain F residue 490 PHE Chi-restraints excluded: chain F residue 497 VAL Chi-restraints excluded: chain F residue 551 ILE Chi-restraints excluded: chain F residue 557 VAL Chi-restraints excluded: chain G residue 28 VAL Chi-restraints excluded: chain G residue 45 VAL Chi-restraints excluded: chain G residue 47 GLU Chi-restraints excluded: chain G residue 69 THR Chi-restraints excluded: chain G residue 102 LEU Chi-restraints excluded: chain G residue 113 SER Chi-restraints excluded: chain G residue 115 GLU Chi-restraints excluded: chain G residue 124 VAL Chi-restraints excluded: chain G residue 130 THR Chi-restraints excluded: chain G residue 133 VAL Chi-restraints excluded: chain G residue 142 VAL Chi-restraints excluded: chain G residue 145 ASN Chi-restraints excluded: chain G residue 149 GLU Chi-restraints excluded: chain G residue 163 ASP Chi-restraints excluded: chain G residue 189 THR Chi-restraints excluded: chain G residue 190 THR Chi-restraints excluded: chain G residue 193 ASP Chi-restraints excluded: chain G residue 199 ILE Chi-restraints excluded: chain G residue 200 GLN Chi-restraints excluded: chain G residue 209 LEU Chi-restraints excluded: chain G residue 230 THR Chi-restraints excluded: chain G residue 246 THR Chi-restraints excluded: chain G residue 250 LEU Chi-restraints excluded: chain G residue 257 ARG Chi-restraints excluded: chain G residue 258 VAL Chi-restraints excluded: chain G residue 305 LEU Chi-restraints excluded: chain G residue 309 LEU Chi-restraints excluded: chain G residue 327 PHE Chi-restraints excluded: chain G residue 336 LEU Chi-restraints excluded: chain G residue 347 THR Chi-restraints excluded: chain G residue 358 ASN Chi-restraints excluded: chain G residue 364 VAL Chi-restraints excluded: chain G residue 378 LEU Chi-restraints excluded: chain G residue 380 CYS Chi-restraints excluded: chain G residue 390 THR Chi-restraints excluded: chain G residue 405 LEU Chi-restraints excluded: chain G residue 490 PHE Chi-restraints excluded: chain G residue 497 VAL Chi-restraints excluded: chain G residue 551 ILE Chi-restraints excluded: chain G residue 558 SER Chi-restraints excluded: chain G residue 561 VAL Chi-restraints excluded: chain G residue 563 SER Chi-restraints excluded: chain H residue 28 VAL Chi-restraints excluded: chain H residue 48 LEU Chi-restraints excluded: chain H residue 56 THR Chi-restraints excluded: chain H residue 84 LEU Chi-restraints excluded: chain H residue 102 LEU Chi-restraints excluded: chain H residue 122 LEU Chi-restraints excluded: chain H residue 124 VAL Chi-restraints excluded: chain H residue 129 ILE Chi-restraints excluded: chain H residue 130 THR Chi-restraints excluded: chain H residue 133 VAL Chi-restraints excluded: chain H residue 142 VAL Chi-restraints excluded: chain H residue 148 LEU Chi-restraints excluded: chain H residue 149 GLU Chi-restraints excluded: chain H residue 163 ASP Chi-restraints excluded: chain H residue 182 LEU Chi-restraints excluded: chain H residue 189 THR Chi-restraints excluded: chain H residue 190 THR Chi-restraints excluded: chain H residue 199 ILE Chi-restraints excluded: chain H residue 200 GLN Chi-restraints excluded: chain H residue 222 SER Chi-restraints excluded: chain H residue 230 THR Chi-restraints excluded: chain H residue 233 PHE Chi-restraints excluded: chain H residue 244 VAL Chi-restraints excluded: chain H residue 246 THR Chi-restraints excluded: chain H residue 270 ILE Chi-restraints excluded: chain H residue 279 ILE Chi-restraints excluded: chain H residue 283 LEU Chi-restraints excluded: chain H residue 284 VAL Chi-restraints excluded: chain H residue 317 VAL Chi-restraints excluded: chain H residue 327 PHE Chi-restraints excluded: chain H residue 336 LEU Chi-restraints excluded: chain H residue 347 THR Chi-restraints excluded: chain H residue 364 VAL Chi-restraints excluded: chain H residue 378 LEU Chi-restraints excluded: chain H residue 380 CYS Chi-restraints excluded: chain H residue 383 LEU Chi-restraints excluded: chain H residue 390 THR Chi-restraints excluded: chain H residue 405 LEU Chi-restraints excluded: chain H residue 489 LEU Chi-restraints excluded: chain H residue 490 PHE Chi-restraints excluded: chain H residue 497 VAL Chi-restraints excluded: chain H residue 517 CYS Chi-restraints excluded: chain H residue 551 ILE Chi-restraints excluded: chain H residue 558 SER Chi-restraints excluded: chain H residue 561 VAL Chi-restraints excluded: chain I residue 28 VAL Chi-restraints excluded: chain I residue 37 LEU Chi-restraints excluded: chain I residue 45 VAL Chi-restraints excluded: chain I residue 47 GLU Chi-restraints excluded: chain I residue 57 GLU Chi-restraints excluded: chain I residue 78 GLU Chi-restraints excluded: chain I residue 84 LEU Chi-restraints excluded: chain I residue 104 LEU Chi-restraints excluded: chain I residue 124 VAL Chi-restraints excluded: chain I residue 131 THR Chi-restraints excluded: chain I residue 133 VAL Chi-restraints excluded: chain I residue 142 VAL Chi-restraints excluded: chain I residue 145 ASN Chi-restraints excluded: chain I residue 148 LEU Chi-restraints excluded: chain I residue 149 GLU Chi-restraints excluded: chain I residue 151 SER Chi-restraints excluded: chain I residue 163 ASP Chi-restraints excluded: chain I residue 180 LEU Chi-restraints excluded: chain I residue 193 ASP Chi-restraints excluded: chain I residue 200 GLN Chi-restraints excluded: chain I residue 230 THR Chi-restraints excluded: chain I residue 233 PHE Chi-restraints excluded: chain I residue 246 THR Chi-restraints excluded: chain I residue 270 ILE Chi-restraints excluded: chain I residue 271 THR Chi-restraints excluded: chain I residue 289 SER Chi-restraints excluded: chain I residue 309 LEU Chi-restraints excluded: chain I residue 317 VAL Chi-restraints excluded: chain I residue 336 LEU Chi-restraints excluded: chain I residue 347 THR Chi-restraints excluded: chain I residue 358 ASN Chi-restraints excluded: chain I residue 364 VAL Chi-restraints excluded: chain I residue 378 LEU Chi-restraints excluded: chain I residue 380 CYS Chi-restraints excluded: chain I residue 383 LEU Chi-restraints excluded: chain I residue 405 LEU Chi-restraints excluded: chain I residue 490 PHE Chi-restraints excluded: chain I residue 495 VAL Chi-restraints excluded: chain I residue 497 VAL Chi-restraints excluded: chain I residue 540 CYS Chi-restraints excluded: chain I residue 546 GLN Chi-restraints excluded: chain I residue 563 SER Chi-restraints excluded: chain J residue 17 CYS Chi-restraints excluded: chain J residue 45 VAL Chi-restraints excluded: chain J residue 48 LEU Chi-restraints excluded: chain J residue 57 GLU Chi-restraints excluded: chain J residue 70 ILE Chi-restraints excluded: chain J residue 84 LEU Chi-restraints excluded: chain J residue 94 THR Chi-restraints excluded: chain J residue 95 SER Chi-restraints excluded: chain J residue 113 SER Chi-restraints excluded: chain J residue 124 VAL Chi-restraints excluded: chain J residue 126 ASP Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 133 VAL Chi-restraints excluded: chain J residue 142 VAL Chi-restraints excluded: chain J residue 148 LEU Chi-restraints excluded: chain J residue 150 LEU Chi-restraints excluded: chain J residue 163 ASP Chi-restraints excluded: chain J residue 180 LEU Chi-restraints excluded: chain J residue 189 THR Chi-restraints excluded: chain J residue 190 THR Chi-restraints excluded: chain J residue 193 ASP Chi-restraints excluded: chain J residue 200 GLN Chi-restraints excluded: chain J residue 209 LEU Chi-restraints excluded: chain J residue 222 SER Chi-restraints excluded: chain J residue 230 THR Chi-restraints excluded: chain J residue 233 PHE Chi-restraints excluded: chain J residue 244 VAL Chi-restraints excluded: chain J residue 246 THR Chi-restraints excluded: chain J residue 258 VAL Chi-restraints excluded: chain J residue 270 ILE Chi-restraints excluded: chain J residue 271 THR Chi-restraints excluded: chain J residue 309 LEU Chi-restraints excluded: chain J residue 317 VAL Chi-restraints excluded: chain J residue 325 TYR Chi-restraints excluded: chain J residue 327 PHE Chi-restraints excluded: chain J residue 347 THR Chi-restraints excluded: chain J residue 358 ASN Chi-restraints excluded: chain J residue 364 VAL Chi-restraints excluded: chain J residue 378 LEU Chi-restraints excluded: chain J residue 380 CYS Chi-restraints excluded: chain J residue 405 LEU Chi-restraints excluded: chain J residue 490 PHE Chi-restraints excluded: chain J residue 495 VAL Chi-restraints excluded: chain J residue 497 VAL Chi-restraints excluded: chain J residue 517 CYS Chi-restraints excluded: chain J residue 551 ILE Chi-restraints excluded: chain J residue 557 VAL Chi-restraints excluded: chain K residue 27 GLU Chi-restraints excluded: chain K residue 28 VAL Chi-restraints excluded: chain K residue 45 VAL Chi-restraints excluded: chain K residue 48 LEU Chi-restraints excluded: chain K residue 102 LEU Chi-restraints excluded: chain K residue 113 SER Chi-restraints excluded: chain K residue 124 VAL Chi-restraints excluded: chain K residue 129 ILE Chi-restraints excluded: chain K residue 130 THR Chi-restraints excluded: chain K residue 133 VAL Chi-restraints excluded: chain K residue 142 VAL Chi-restraints excluded: chain K residue 145 ASN Chi-restraints excluded: chain K residue 148 LEU Chi-restraints excluded: chain K residue 151 SER Chi-restraints excluded: chain K residue 189 THR Chi-restraints excluded: chain K residue 190 THR Chi-restraints excluded: chain K residue 191 SER Chi-restraints excluded: chain K residue 193 ASP Chi-restraints excluded: chain K residue 199 ILE Chi-restraints excluded: chain K residue 200 GLN Chi-restraints excluded: chain K residue 209 LEU Chi-restraints excluded: chain K residue 230 THR Chi-restraints excluded: chain K residue 233 PHE Chi-restraints excluded: chain K residue 244 VAL Chi-restraints excluded: chain K residue 246 THR Chi-restraints excluded: chain K residue 257 ARG Chi-restraints excluded: chain K residue 270 ILE Chi-restraints excluded: chain K residue 309 LEU Chi-restraints excluded: chain K residue 319 THR Chi-restraints excluded: chain K residue 327 PHE Chi-restraints excluded: chain K residue 328 ASN Chi-restraints excluded: chain K residue 336 LEU Chi-restraints excluded: chain K residue 347 THR Chi-restraints excluded: chain K residue 364 VAL Chi-restraints excluded: chain K residue 378 LEU Chi-restraints excluded: chain K residue 380 CYS Chi-restraints excluded: chain K residue 390 THR Chi-restraints excluded: chain K residue 405 LEU Chi-restraints excluded: chain K residue 435 VAL Chi-restraints excluded: chain K residue 490 PHE Chi-restraints excluded: chain K residue 493 LEU Chi-restraints excluded: chain K residue 497 VAL Chi-restraints excluded: chain K residue 558 SER Chi-restraints excluded: chain K residue 563 SER Chi-restraints excluded: chain K residue 585 MET Chi-restraints excluded: chain L residue 28 VAL Chi-restraints excluded: chain L residue 40 VAL Chi-restraints excluded: chain L residue 45 VAL Chi-restraints excluded: chain L residue 48 LEU Chi-restraints excluded: chain L residue 84 LEU Chi-restraints excluded: chain L residue 94 THR Chi-restraints excluded: chain L residue 95 SER Chi-restraints excluded: chain L residue 97 SER Chi-restraints excluded: chain L residue 102 LEU Chi-restraints excluded: chain L residue 122 LEU Chi-restraints excluded: chain L residue 124 VAL Chi-restraints excluded: chain L residue 130 THR Chi-restraints excluded: chain L residue 139 VAL Chi-restraints excluded: chain L residue 142 VAL Chi-restraints excluded: chain L residue 189 THR Chi-restraints excluded: chain L residue 190 THR Chi-restraints excluded: chain L residue 199 ILE Chi-restraints excluded: chain L residue 200 GLN Chi-restraints excluded: chain L residue 209 LEU Chi-restraints excluded: chain L residue 222 SER Chi-restraints excluded: chain L residue 230 THR Chi-restraints excluded: chain L residue 233 PHE Chi-restraints excluded: chain L residue 244 VAL Chi-restraints excluded: chain L residue 246 THR Chi-restraints excluded: chain L residue 258 VAL Chi-restraints excluded: chain L residue 270 ILE Chi-restraints excluded: chain L residue 279 ILE Chi-restraints excluded: chain L residue 283 LEU Chi-restraints excluded: chain L residue 309 LEU Chi-restraints excluded: chain L residue 317 VAL Chi-restraints excluded: chain L residue 327 PHE Chi-restraints excluded: chain L residue 336 LEU Chi-restraints excluded: chain L residue 347 THR Chi-restraints excluded: chain L residue 356 MET Chi-restraints excluded: chain L residue 364 VAL Chi-restraints excluded: chain L residue 378 LEU Chi-restraints excluded: chain L residue 380 CYS Chi-restraints excluded: chain L residue 405 LEU Chi-restraints excluded: chain L residue 489 LEU Chi-restraints excluded: chain L residue 490 PHE Chi-restraints excluded: chain L residue 561 VAL Chi-restraints excluded: chain M residue 28 VAL Chi-restraints excluded: chain M residue 37 LEU Chi-restraints excluded: chain M residue 45 VAL Chi-restraints excluded: chain M residue 57 GLU Chi-restraints excluded: chain M residue 69 THR Chi-restraints excluded: chain M residue 84 LEU Chi-restraints excluded: chain M residue 94 THR Chi-restraints excluded: chain M residue 102 LEU Chi-restraints excluded: chain M residue 104 LEU Chi-restraints excluded: chain M residue 131 THR Chi-restraints excluded: chain M residue 133 VAL Chi-restraints excluded: chain M residue 142 VAL Chi-restraints excluded: chain M residue 163 ASP Chi-restraints excluded: chain M residue 165 LEU Chi-restraints excluded: chain M residue 180 LEU Chi-restraints excluded: chain M residue 230 THR Chi-restraints excluded: chain M residue 233 PHE Chi-restraints excluded: chain M residue 246 THR Chi-restraints excluded: chain M residue 257 ARG Chi-restraints excluded: chain M residue 270 ILE Chi-restraints excluded: chain M residue 271 THR Chi-restraints excluded: chain M residue 309 LEU Chi-restraints excluded: chain M residue 317 VAL Chi-restraints excluded: chain M residue 327 PHE Chi-restraints excluded: chain M residue 347 THR Chi-restraints excluded: chain M residue 358 ASN Chi-restraints excluded: chain M residue 364 VAL Chi-restraints excluded: chain M residue 378 LEU Chi-restraints excluded: chain M residue 380 CYS Chi-restraints excluded: chain M residue 383 LEU Chi-restraints excluded: chain M residue 405 LEU Chi-restraints excluded: chain M residue 490 PHE Chi-restraints excluded: chain M residue 495 VAL Chi-restraints excluded: chain M residue 497 VAL Chi-restraints excluded: chain M residue 546 GLN Chi-restraints excluded: chain M residue 561 VAL Chi-restraints excluded: chain N residue 17 CYS Chi-restraints excluded: chain N residue 45 VAL Chi-restraints excluded: chain N residue 48 LEU Chi-restraints excluded: chain N residue 49 THR Chi-restraints excluded: chain N residue 57 GLU Chi-restraints excluded: chain N residue 70 ILE Chi-restraints excluded: chain N residue 84 LEU Chi-restraints excluded: chain N residue 94 THR Chi-restraints excluded: chain N residue 95 SER Chi-restraints excluded: chain N residue 124 VAL Chi-restraints excluded: chain N residue 127 GLN Chi-restraints excluded: chain N residue 130 THR Chi-restraints excluded: chain N residue 133 VAL Chi-restraints excluded: chain N residue 142 VAL Chi-restraints excluded: chain N residue 148 LEU Chi-restraints excluded: chain N residue 180 LEU Chi-restraints excluded: chain N residue 183 ASN Chi-restraints excluded: chain N residue 189 THR Chi-restraints excluded: chain N residue 190 THR Chi-restraints excluded: chain N residue 209 LEU Chi-restraints excluded: chain N residue 219 VAL Chi-restraints excluded: chain N residue 230 THR Chi-restraints excluded: chain N residue 233 PHE Chi-restraints excluded: chain N residue 244 VAL Chi-restraints excluded: chain N residue 246 THR Chi-restraints excluded: chain N residue 284 VAL Chi-restraints excluded: chain N residue 309 LEU Chi-restraints excluded: chain N residue 317 VAL Chi-restraints excluded: chain N residue 327 PHE Chi-restraints excluded: chain N residue 336 LEU Chi-restraints excluded: chain N residue 347 THR Chi-restraints excluded: chain N residue 358 ASN Chi-restraints excluded: chain N residue 378 LEU Chi-restraints excluded: chain N residue 380 CYS Chi-restraints excluded: chain N residue 405 LEU Chi-restraints excluded: chain N residue 490 PHE Chi-restraints excluded: chain N residue 495 VAL Chi-restraints excluded: chain N residue 517 CYS Chi-restraints excluded: chain N residue 551 ILE Chi-restraints excluded: chain O residue 28 VAL Chi-restraints excluded: chain O residue 29 LEU Chi-restraints excluded: chain O residue 45 VAL Chi-restraints excluded: chain O residue 48 LEU Chi-restraints excluded: chain O residue 49 THR Chi-restraints excluded: chain O residue 94 THR Chi-restraints excluded: chain O residue 102 LEU Chi-restraints excluded: chain O residue 115 GLU Chi-restraints excluded: chain O residue 122 LEU Chi-restraints excluded: chain O residue 130 THR Chi-restraints excluded: chain O residue 133 VAL Chi-restraints excluded: chain O residue 142 VAL Chi-restraints excluded: chain O residue 145 ASN Chi-restraints excluded: chain O residue 149 GLU Chi-restraints excluded: chain O residue 186 THR Chi-restraints excluded: chain O residue 189 THR Chi-restraints excluded: chain O residue 199 ILE Chi-restraints excluded: chain O residue 200 GLN Chi-restraints excluded: chain O residue 230 THR Chi-restraints excluded: chain O residue 244 VAL Chi-restraints excluded: chain O residue 246 THR Chi-restraints excluded: chain O residue 250 LEU Chi-restraints excluded: chain O residue 257 ARG Chi-restraints excluded: chain O residue 271 THR Chi-restraints excluded: chain O residue 284 VAL Chi-restraints excluded: chain O residue 305 LEU Chi-restraints excluded: chain O residue 327 PHE Chi-restraints excluded: chain O residue 329 THR Chi-restraints excluded: chain O residue 336 LEU Chi-restraints excluded: chain O residue 338 SER Chi-restraints excluded: chain O residue 347 THR Chi-restraints excluded: chain O residue 364 VAL Chi-restraints excluded: chain O residue 378 LEU Chi-restraints excluded: chain O residue 380 CYS Chi-restraints excluded: chain O residue 390 THR Chi-restraints excluded: chain O residue 405 LEU Chi-restraints excluded: chain O residue 490 PHE Chi-restraints excluded: chain O residue 495 VAL Chi-restraints excluded: chain O residue 550 LEU Chi-restraints excluded: chain O residue 558 SER Chi-restraints excluded: chain O residue 561 VAL Chi-restraints excluded: chain P residue 28 VAL Chi-restraints excluded: chain P residue 45 VAL Chi-restraints excluded: chain P residue 48 LEU Chi-restraints excluded: chain P residue 95 SER Chi-restraints excluded: chain P residue 102 LEU Chi-restraints excluded: chain P residue 122 LEU Chi-restraints excluded: chain P residue 124 VAL Chi-restraints excluded: chain P residue 130 THR Chi-restraints excluded: chain P residue 133 VAL Chi-restraints excluded: chain P residue 142 VAL Chi-restraints excluded: chain P residue 144 ILE Chi-restraints excluded: chain P residue 149 GLU Chi-restraints excluded: chain P residue 151 SER Chi-restraints excluded: chain P residue 199 ILE Chi-restraints excluded: chain P residue 200 GLN Chi-restraints excluded: chain P residue 209 LEU Chi-restraints excluded: chain P residue 222 SER Chi-restraints excluded: chain P residue 230 THR Chi-restraints excluded: chain P residue 233 PHE Chi-restraints excluded: chain P residue 244 VAL Chi-restraints excluded: chain P residue 246 THR Chi-restraints excluded: chain P residue 258 VAL Chi-restraints excluded: chain P residue 270 ILE Chi-restraints excluded: chain P residue 279 ILE Chi-restraints excluded: chain P residue 280 THR Chi-restraints excluded: chain P residue 283 LEU Chi-restraints excluded: chain P residue 298 ASN Chi-restraints excluded: chain P residue 305 LEU Chi-restraints excluded: chain P residue 309 LEU Chi-restraints excluded: chain P residue 317 VAL Chi-restraints excluded: chain P residue 327 PHE Chi-restraints excluded: chain P residue 329 THR Chi-restraints excluded: chain P residue 336 LEU Chi-restraints excluded: chain P residue 347 THR Chi-restraints excluded: chain P residue 364 VAL Chi-restraints excluded: chain P residue 378 LEU Chi-restraints excluded: chain P residue 380 CYS Chi-restraints excluded: chain P residue 390 THR Chi-restraints excluded: chain P residue 405 LEU Chi-restraints excluded: chain P residue 490 PHE Chi-restraints excluded: chain P residue 495 VAL Chi-restraints excluded: chain P residue 497 VAL Chi-restraints excluded: chain P residue 509 VAL Chi-restraints excluded: chain P residue 561 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 864 random chunks: chunk 280 optimal weight: 1.9990 chunk 752 optimal weight: 8.9990 chunk 165 optimal weight: 0.0870 chunk 490 optimal weight: 2.9990 chunk 206 optimal weight: 8.9990 chunk 835 optimal weight: 0.9980 chunk 693 optimal weight: 5.9990 chunk 387 optimal weight: 3.9990 chunk 69 optimal weight: 2.9990 chunk 276 optimal weight: 2.9990 chunk 438 optimal weight: 0.9990 overall best weight: 1.4164 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 183 ASN ** B 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 403 HIS C 183 ASN ** C 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 476 ASN ** E 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 36 ASN ** F 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 72 GLN G 183 ASN ** G 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 36 ASN H 39 ASN H 109 ASN ** H 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 117 GLN ** I 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 145 ASN ** J 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 407 GLN ** L 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 183 ASN N 183 ASN ** P 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8080 moved from start: 0.2987 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.064 69952 Z= 0.266 Angle : 0.707 15.571 94992 Z= 0.349 Chirality : 0.047 0.254 10784 Planarity : 0.004 0.043 12384 Dihedral : 9.183 59.078 11021 Min Nonbonded Distance : 2.153 Molprobity Statistics. All-atom Clashscore : 8.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 13.42 % Favored : 86.58 % Rotamer: Outliers : 10.64 % Allowed : 24.36 % Favored : 65.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.33 (0.09), residues: 8576 helix: -1.11 (0.14), residues: 1536 sheet: -2.69 (0.13), residues: 1440 loop : -2.53 (0.08), residues: 5600 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP F 34 HIS 0.003 0.001 HIS B 203 PHE 0.032 0.001 PHE O 515 TYR 0.013 0.001 TYR B 239 ARG 0.010 0.000 ARG E 118 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17152 Ramachandran restraints generated. 8576 Oldfield, 0 Emsley, 8576 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17152 Ramachandran restraints generated. 8576 Oldfield, 0 Emsley, 8576 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2734 residues out of total 7648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 809 poor density : 1925 time to evaluate : 5.875 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: A 27 GLU cc_start: 0.7293 (pt0) cc_final: 0.7037 (pt0) REVERT: A 44 ARG cc_start: 0.8006 (mmm-85) cc_final: 0.7726 (ttm-80) REVERT: A 48 LEU cc_start: 0.8803 (OUTLIER) cc_final: 0.8455 (pp) REVERT: A 102 LEU cc_start: 0.8487 (OUTLIER) cc_final: 0.8139 (tp) REVERT: A 104 LEU cc_start: 0.7523 (OUTLIER) cc_final: 0.7265 (tt) REVERT: A 149 GLU cc_start: 0.8409 (OUTLIER) cc_final: 0.8015 (pt0) REVERT: A 169 GLN cc_start: 0.6681 (mp10) cc_final: 0.6444 (mp10) REVERT: A 232 ASN cc_start: 0.8924 (t0) cc_final: 0.8619 (t0) REVERT: A 236 GLU cc_start: 0.6328 (pp20) cc_final: 0.6072 (pp20) REVERT: A 312 LYS cc_start: 0.8335 (ttmt) cc_final: 0.7910 (tttt) REVERT: A 325 TYR cc_start: 0.8762 (m-80) cc_final: 0.8511 (m-80) REVERT: A 335 ASP cc_start: 0.7844 (t0) cc_final: 0.7324 (t0) REVERT: A 491 GLU cc_start: 0.7770 (mt-10) cc_final: 0.7401 (mp0) REVERT: A 547 HIS cc_start: 0.8381 (m-70) cc_final: 0.8043 (m90) REVERT: B 44 ARG cc_start: 0.7944 (mmm-85) cc_final: 0.7689 (ttm-80) REVERT: B 48 LEU cc_start: 0.8827 (OUTLIER) cc_final: 0.8569 (pp) REVERT: B 157 GLU cc_start: 0.7650 (mp0) cc_final: 0.7053 (mp0) REVERT: B 160 ASP cc_start: 0.7571 (t0) cc_final: 0.7303 (t0) REVERT: B 180 LEU cc_start: 0.8969 (OUTLIER) cc_final: 0.8763 (tm) REVERT: B 183 ASN cc_start: 0.8207 (m-40) cc_final: 0.7892 (t0) REVERT: B 233 PHE cc_start: 0.8192 (OUTLIER) cc_final: 0.7574 (m-10) REVERT: B 250 LEU cc_start: 0.8922 (OUTLIER) cc_final: 0.8610 (tp) REVERT: B 358 ASN cc_start: 0.8344 (OUTLIER) cc_final: 0.7876 (p0) REVERT: C 157 GLU cc_start: 0.7537 (mp0) cc_final: 0.7016 (mp0) REVERT: C 169 GLN cc_start: 0.6997 (mp10) cc_final: 0.6179 (mp10) REVERT: C 171 ARG cc_start: 0.8041 (ttm-80) cc_final: 0.7767 (ttp80) REVERT: C 172 MET cc_start: 0.7913 (tmm) cc_final: 0.7253 (tmm) REVERT: C 309 LEU cc_start: 0.8723 (OUTLIER) cc_final: 0.8344 (tm) REVERT: C 335 ASP cc_start: 0.7871 (t0) cc_final: 0.7327 (t0) REVERT: C 342 ASN cc_start: 0.8893 (t0) cc_final: 0.8382 (t0) REVERT: C 358 ASN cc_start: 0.8484 (OUTLIER) cc_final: 0.8145 (p0) REVERT: D 36 ASN cc_start: 0.8584 (t0) cc_final: 0.8190 (t0) REVERT: D 44 ARG cc_start: 0.7923 (mmm160) cc_final: 0.7497 (ttm-80) REVERT: D 48 LEU cc_start: 0.8981 (OUTLIER) cc_final: 0.8740 (pp) REVERT: D 79 MET cc_start: 0.7803 (mmm) cc_final: 0.7495 (mpp) REVERT: D 109 ASN cc_start: 0.8742 (t0) cc_final: 0.8317 (t0) REVERT: D 115 GLU cc_start: 0.7613 (tm-30) cc_final: 0.7342 (tm-30) REVERT: D 125 LYS cc_start: 0.9145 (tppt) cc_final: 0.8616 (tppp) REVERT: D 169 GLN cc_start: 0.7482 (OUTLIER) cc_final: 0.7075 (mp10) REVERT: D 171 ARG cc_start: 0.7943 (ttm-80) cc_final: 0.7237 (tmm-80) REVERT: D 183 ASN cc_start: 0.8313 (m-40) cc_final: 0.7867 (t0) REVERT: D 233 PHE cc_start: 0.8305 (OUTLIER) cc_final: 0.7797 (m-10) REVERT: D 283 LEU cc_start: 0.8552 (OUTLIER) cc_final: 0.8196 (mp) REVERT: D 342 ASN cc_start: 0.8757 (t0) cc_final: 0.8539 (t0) REVERT: D 358 ASN cc_start: 0.8563 (OUTLIER) cc_final: 0.8079 (p0) REVERT: D 405 LEU cc_start: 0.7370 (OUTLIER) cc_final: 0.6716 (mt) REVERT: D 442 GLU cc_start: 0.7641 (tm-30) cc_final: 0.6855 (tm-30) REVERT: E 15 GLN cc_start: 0.8645 (tp40) cc_final: 0.7617 (tp40) REVERT: E 22 LYS cc_start: 0.8529 (mttp) cc_final: 0.8301 (mtmm) REVERT: E 35 ASP cc_start: 0.8346 (t0) cc_final: 0.8051 (t0) REVERT: E 42 MET cc_start: 0.8548 (pmm) cc_final: 0.8278 (pmm) REVERT: E 48 LEU cc_start: 0.8928 (OUTLIER) cc_final: 0.8617 (pp) REVERT: E 79 MET cc_start: 0.7935 (mmm) cc_final: 0.7577 (mpp) REVERT: E 148 LEU cc_start: 0.8708 (OUTLIER) cc_final: 0.8258 (mp) REVERT: E 157 GLU cc_start: 0.7514 (mp0) cc_final: 0.6952 (mp0) REVERT: E 171 ARG cc_start: 0.8048 (ttm-80) cc_final: 0.7807 (ttp80) REVERT: E 180 LEU cc_start: 0.8858 (OUTLIER) cc_final: 0.8572 (tm) REVERT: E 193 ASP cc_start: 0.8029 (OUTLIER) cc_final: 0.7552 (p0) REVERT: E 200 GLN cc_start: 0.9182 (OUTLIER) cc_final: 0.8496 (tm-30) REVERT: E 232 ASN cc_start: 0.8877 (t0) cc_final: 0.8538 (t0) REVERT: E 287 ASP cc_start: 0.7397 (OUTLIER) cc_final: 0.6973 (p0) REVERT: E 301 MET cc_start: 0.7587 (tpp) cc_final: 0.7091 (tpp) REVERT: E 335 ASP cc_start: 0.7835 (t0) cc_final: 0.7259 (t0) REVERT: E 547 HIS cc_start: 0.8146 (m-70) cc_final: 0.7877 (m90) REVERT: F 48 LEU cc_start: 0.8924 (OUTLIER) cc_final: 0.8673 (pp) REVERT: F 115 GLU cc_start: 0.7520 (tm-30) cc_final: 0.7007 (tm-30) REVERT: F 145 ASN cc_start: 0.8535 (p0) cc_final: 0.8121 (p0) REVERT: F 169 GLN cc_start: 0.6774 (mp10) cc_final: 0.6425 (mp10) REVERT: F 180 LEU cc_start: 0.8982 (OUTLIER) cc_final: 0.8699 (tm) REVERT: F 183 ASN cc_start: 0.8251 (m-40) cc_final: 0.7763 (t0) REVERT: F 200 GLN cc_start: 0.9196 (OUTLIER) cc_final: 0.8727 (tm-30) REVERT: F 229 ASN cc_start: 0.8826 (m-40) cc_final: 0.8618 (t0) REVERT: F 232 ASN cc_start: 0.8686 (t0) cc_final: 0.8442 (t0) REVERT: F 233 PHE cc_start: 0.8438 (OUTLIER) cc_final: 0.7122 (m-10) REVERT: F 325 TYR cc_start: 0.8955 (OUTLIER) cc_final: 0.8698 (m-80) REVERT: F 335 ASP cc_start: 0.7650 (t0) cc_final: 0.7130 (t0) REVERT: F 358 ASN cc_start: 0.8585 (OUTLIER) cc_final: 0.8161 (p0) REVERT: F 410 GLU cc_start: 0.7502 (pt0) cc_final: 0.7088 (pt0) REVERT: G 118 ARG cc_start: 0.8334 (ttp-170) cc_final: 0.8051 (ttp-170) REVERT: G 157 GLU cc_start: 0.7395 (mp0) cc_final: 0.6875 (mp0) REVERT: G 171 ARG cc_start: 0.8169 (ttm-80) cc_final: 0.7729 (tmm-80) REVERT: G 209 LEU cc_start: 0.9363 (OUTLIER) cc_final: 0.9106 (tm) REVERT: G 236 GLU cc_start: 0.6465 (pp20) cc_final: 0.6113 (pp20) REVERT: G 257 ARG cc_start: 0.8312 (OUTLIER) cc_final: 0.7545 (ppt-90) REVERT: G 309 LEU cc_start: 0.8764 (OUTLIER) cc_final: 0.8463 (tm) REVERT: G 342 ASN cc_start: 0.9109 (t0) cc_final: 0.8835 (t0) REVERT: G 358 ASN cc_start: 0.8552 (OUTLIER) cc_final: 0.8312 (p0) REVERT: G 442 GLU cc_start: 0.7387 (tm-30) cc_final: 0.6976 (tm-30) REVERT: H 48 LEU cc_start: 0.8902 (OUTLIER) cc_final: 0.8491 (pp) REVERT: H 83 ILE cc_start: 0.9046 (mp) cc_final: 0.8785 (mt) REVERT: H 125 LYS cc_start: 0.8926 (tppt) cc_final: 0.8431 (tppp) REVERT: H 156 LYS cc_start: 0.8956 (tttm) cc_final: 0.8752 (tppt) REVERT: H 172 MET cc_start: 0.8669 (tmm) cc_final: 0.8415 (tmm) REVERT: H 200 GLN cc_start: 0.9232 (OUTLIER) cc_final: 0.8712 (tm-30) REVERT: H 232 ASN cc_start: 0.8657 (t0) cc_final: 0.8409 (t0) REVERT: H 233 PHE cc_start: 0.8255 (OUTLIER) cc_final: 0.7666 (m-10) REVERT: H 261 ILE cc_start: 0.9092 (pt) cc_final: 0.8869 (pt) REVERT: H 283 LEU cc_start: 0.8627 (OUTLIER) cc_final: 0.8329 (mp) REVERT: H 342 ASN cc_start: 0.8957 (t0) cc_final: 0.8623 (t0) REVERT: H 383 LEU cc_start: 0.6607 (OUTLIER) cc_final: 0.6380 (tt) REVERT: H 491 GLU cc_start: 0.7729 (mt-10) cc_final: 0.7499 (mp0) REVERT: H 570 SER cc_start: 0.9310 (m) cc_final: 0.8991 (p) REVERT: I 131 THR cc_start: 0.8912 (OUTLIER) cc_final: 0.8666 (m) REVERT: I 157 GLU cc_start: 0.7659 (mp0) cc_final: 0.7112 (mp0) REVERT: I 171 ARG cc_start: 0.8021 (ttm-80) cc_final: 0.7739 (ttp80) REVERT: I 180 LEU cc_start: 0.8910 (OUTLIER) cc_final: 0.8627 (tm) REVERT: I 200 GLN cc_start: 0.9219 (OUTLIER) cc_final: 0.8536 (tm-30) REVERT: I 217 SER cc_start: 0.9025 (m) cc_final: 0.8782 (p) REVERT: I 232 ASN cc_start: 0.8875 (t0) cc_final: 0.8595 (t0) REVERT: I 301 MET cc_start: 0.7055 (mmm) cc_final: 0.6789 (tpt) REVERT: I 342 ASN cc_start: 0.9004 (t0) cc_final: 0.8763 (t0) REVERT: I 358 ASN cc_start: 0.8183 (OUTLIER) cc_final: 0.7702 (p0) REVERT: I 383 LEU cc_start: 0.5897 (OUTLIER) cc_final: 0.5502 (tt) REVERT: I 436 PHE cc_start: 0.7971 (t80) cc_final: 0.7693 (t80) REVERT: I 442 GLU cc_start: 0.6491 (tm-30) cc_final: 0.6159 (tm-30) REVERT: J 48 LEU cc_start: 0.8975 (OUTLIER) cc_final: 0.8753 (pp) REVERT: J 150 LEU cc_start: 0.9351 (OUTLIER) cc_final: 0.9019 (mp) REVERT: J 180 LEU cc_start: 0.9033 (OUTLIER) cc_final: 0.8708 (tm) REVERT: J 200 GLN cc_start: 0.9252 (OUTLIER) cc_final: 0.8732 (tm-30) REVERT: J 229 ASN cc_start: 0.8937 (m-40) cc_final: 0.8657 (t0) REVERT: J 232 ASN cc_start: 0.8757 (t0) cc_final: 0.8473 (t0) REVERT: J 233 PHE cc_start: 0.8326 (OUTLIER) cc_final: 0.7163 (m-10) REVERT: J 236 GLU cc_start: 0.6242 (pp20) cc_final: 0.6040 (pp20) REVERT: J 283 LEU cc_start: 0.8637 (mm) cc_final: 0.8348 (mp) REVERT: J 325 TYR cc_start: 0.8914 (OUTLIER) cc_final: 0.8699 (m-80) REVERT: J 335 ASP cc_start: 0.7648 (t0) cc_final: 0.7169 (t0) REVERT: J 358 ASN cc_start: 0.8114 (OUTLIER) cc_final: 0.7606 (p0) REVERT: K 125 LYS cc_start: 0.8650 (mmtp) cc_final: 0.8387 (mptt) REVERT: K 129 ILE cc_start: 0.8675 (OUTLIER) cc_final: 0.8186 (mm) REVERT: K 149 GLU cc_start: 0.8017 (OUTLIER) cc_final: 0.7464 (pt0) REVERT: K 157 GLU cc_start: 0.7514 (mp0) cc_final: 0.7052 (mp0) REVERT: K 169 GLN cc_start: 0.6549 (mp10) cc_final: 0.5332 (mp10) REVERT: K 182 LEU cc_start: 0.9370 (tt) cc_final: 0.9066 (tp) REVERT: K 217 SER cc_start: 0.8950 (m) cc_final: 0.8531 (p) REVERT: K 232 ASN cc_start: 0.8693 (t0) cc_final: 0.8416 (t0) REVERT: K 257 ARG cc_start: 0.8671 (OUTLIER) cc_final: 0.8285 (ptt-90) REVERT: K 283 LEU cc_start: 0.8790 (OUTLIER) cc_final: 0.8509 (mp) REVERT: K 309 LEU cc_start: 0.8690 (OUTLIER) cc_final: 0.8391 (tm) REVERT: K 312 LYS cc_start: 0.8420 (ttmt) cc_final: 0.7952 (tttt) REVERT: K 335 ASP cc_start: 0.7795 (t0) cc_final: 0.7238 (t0) REVERT: K 342 ASN cc_start: 0.9156 (t0) cc_final: 0.8851 (t0) REVERT: K 547 HIS cc_start: 0.8538 (m-70) cc_final: 0.8244 (m90) REVERT: L 44 ARG cc_start: 0.7751 (mmm-85) cc_final: 0.7533 (ttm-80) REVERT: L 129 ILE cc_start: 0.8973 (pp) cc_final: 0.8542 (mm) REVERT: L 158 LEU cc_start: 0.8800 (tp) cc_final: 0.8583 (tp) REVERT: L 171 ARG cc_start: 0.8221 (ttm-80) cc_final: 0.7311 (tmm-80) REVERT: L 183 ASN cc_start: 0.8227 (m-40) cc_final: 0.7496 (t0) REVERT: L 200 GLN cc_start: 0.9133 (OUTLIER) cc_final: 0.8608 (tm-30) REVERT: L 217 SER cc_start: 0.9051 (m) cc_final: 0.8839 (p) REVERT: L 233 PHE cc_start: 0.8347 (OUTLIER) cc_final: 0.7824 (m-10) REVERT: L 277 GLN cc_start: 0.8506 (tp40) cc_final: 0.8245 (tp40) REVERT: L 283 LEU cc_start: 0.8736 (OUTLIER) cc_final: 0.8449 (mp) REVERT: L 325 TYR cc_start: 0.9084 (m-80) cc_final: 0.8731 (m-80) REVERT: L 342 ASN cc_start: 0.8894 (t0) cc_final: 0.8635 (t0) REVERT: L 491 GLU cc_start: 0.7734 (mp0) cc_final: 0.7365 (mp0) REVERT: L 516 SER cc_start: 0.8804 (t) cc_final: 0.8592 (t) REVERT: M 42 MET cc_start: 0.8422 (pmm) cc_final: 0.8164 (pmm) REVERT: M 44 ARG cc_start: 0.8103 (mmm-85) cc_final: 0.7806 (ttm-80) REVERT: M 102 LEU cc_start: 0.8533 (OUTLIER) cc_final: 0.8220 (tp) REVERT: M 104 LEU cc_start: 0.7340 (OUTLIER) cc_final: 0.7095 (tt) REVERT: M 131 THR cc_start: 0.8907 (OUTLIER) cc_final: 0.8606 (m) REVERT: M 157 GLU cc_start: 0.7592 (mp0) cc_final: 0.7168 (mp0) REVERT: M 171 ARG cc_start: 0.8101 (ttm-80) cc_final: 0.7755 (ttp80) REVERT: M 172 MET cc_start: 0.8171 (tmm) cc_final: 0.7909 (tmm) REVERT: M 180 LEU cc_start: 0.8851 (OUTLIER) cc_final: 0.8551 (tm) REVERT: M 183 ASN cc_start: 0.8589 (OUTLIER) cc_final: 0.8319 (t0) REVERT: M 232 ASN cc_start: 0.8882 (t0) cc_final: 0.8647 (t0) REVERT: M 277 GLN cc_start: 0.8473 (tp40) cc_final: 0.8232 (tp40) REVERT: M 312 LYS cc_start: 0.8274 (ttmt) cc_final: 0.7831 (ttpt) REVERT: M 325 TYR cc_start: 0.8822 (m-80) cc_final: 0.8478 (m-80) REVERT: M 383 LEU cc_start: 0.6004 (OUTLIER) cc_final: 0.5644 (tt) REVERT: M 436 PHE cc_start: 0.8137 (t80) cc_final: 0.7842 (t80) REVERT: M 442 GLU cc_start: 0.6197 (tm-30) cc_final: 0.5630 (tm-30) REVERT: M 547 HIS cc_start: 0.8063 (m-70) cc_final: 0.7771 (m90) REVERT: N 127 GLN cc_start: 0.8251 (OUTLIER) cc_final: 0.7743 (mm110) REVERT: N 158 LEU cc_start: 0.8889 (tp) cc_final: 0.8651 (tp) REVERT: N 180 LEU cc_start: 0.9145 (OUTLIER) cc_final: 0.8785 (tm) REVERT: N 183 ASN cc_start: 0.8194 (OUTLIER) cc_final: 0.7788 (t0) REVERT: N 232 ASN cc_start: 0.8680 (t0) cc_final: 0.8425 (t0) REVERT: N 233 PHE cc_start: 0.8470 (OUTLIER) cc_final: 0.7458 (m-10) REVERT: N 283 LEU cc_start: 0.8660 (mm) cc_final: 0.8354 (mp) REVERT: N 333 CYS cc_start: 0.5803 (t) cc_final: 0.5326 (t) REVERT: N 358 ASN cc_start: 0.8219 (OUTLIER) cc_final: 0.7774 (p0) REVERT: O 42 MET cc_start: 0.8117 (pmm) cc_final: 0.7910 (pmm) REVERT: O 44 ARG cc_start: 0.8100 (mmm160) cc_final: 0.7755 (ttm-80) REVERT: O 79 MET cc_start: 0.8031 (mmm) cc_final: 0.7831 (mmm) REVERT: O 91 GLN cc_start: 0.8494 (mp10) cc_final: 0.8285 (mp10) REVERT: O 157 GLU cc_start: 0.7628 (mp0) cc_final: 0.7168 (mp0) REVERT: O 171 ARG cc_start: 0.8035 (ttp80) cc_final: 0.7821 (ttp80) REVERT: O 172 MET cc_start: 0.8838 (tpt) cc_final: 0.8545 (tpt) REVERT: O 232 ASN cc_start: 0.8723 (t0) cc_final: 0.8456 (t0) REVERT: O 283 LEU cc_start: 0.8436 (OUTLIER) cc_final: 0.8162 (mt) REVERT: O 312 LYS cc_start: 0.8417 (ttmt) cc_final: 0.8066 (tttt) REVERT: O 335 ASP cc_start: 0.7641 (t0) cc_final: 0.7143 (t0) REVERT: O 342 ASN cc_start: 0.8828 (t0) cc_final: 0.8461 (t0) REVERT: O 358 ASN cc_start: 0.8604 (OUTLIER) cc_final: 0.8005 (p0) REVERT: P 48 LEU cc_start: 0.8898 (OUTLIER) cc_final: 0.8669 (pp) REVERT: P 78 GLU cc_start: 0.6531 (pt0) cc_final: 0.6241 (pt0) REVERT: P 115 GLU cc_start: 0.7768 (tm-30) cc_final: 0.7447 (tm-30) REVERT: P 144 ILE cc_start: 0.8297 (OUTLIER) cc_final: 0.7870 (pt) REVERT: P 149 GLU cc_start: 0.8373 (OUTLIER) cc_final: 0.8073 (pt0) REVERT: P 183 ASN cc_start: 0.8309 (m-40) cc_final: 0.7817 (t0) REVERT: P 200 GLN cc_start: 0.9118 (OUTLIER) cc_final: 0.8673 (tm-30) REVERT: P 217 SER cc_start: 0.9118 (m) cc_final: 0.8912 (p) REVERT: P 232 ASN cc_start: 0.8847 (t0) cc_final: 0.8598 (t0) REVERT: P 233 PHE cc_start: 0.8451 (OUTLIER) cc_final: 0.7835 (m-10) REVERT: P 283 LEU cc_start: 0.8588 (OUTLIER) cc_final: 0.8229 (mp) REVERT: P 298 ASN cc_start: 0.8425 (OUTLIER) cc_final: 0.8207 (t0) REVERT: P 301 MET cc_start: 0.7948 (tpp) cc_final: 0.7583 (tpp) REVERT: P 342 ASN cc_start: 0.8786 (t0) cc_final: 0.8472 (t0) outliers start: 809 outliers final: 625 residues processed: 2404 average time/residue: 0.5593 time to fit residues: 2394.5218 Evaluate side-chains 2595 residues out of total 7648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 703 poor density : 1892 time to evaluate : 5.976 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 VAL Chi-restraints excluded: chain A residue 37 LEU Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 48 LEU Chi-restraints excluded: chain A residue 49 THR Chi-restraints excluded: chain A residue 57 GLU Chi-restraints excluded: chain A residue 84 LEU Chi-restraints excluded: chain A residue 94 THR Chi-restraints excluded: chain A residue 95 SER Chi-restraints excluded: chain A residue 102 LEU Chi-restraints excluded: chain A residue 104 LEU Chi-restraints excluded: chain A residue 115 GLU Chi-restraints excluded: chain A residue 124 VAL Chi-restraints excluded: chain A residue 129 ILE Chi-restraints excluded: chain A residue 133 VAL Chi-restraints excluded: chain A residue 142 VAL Chi-restraints excluded: chain A residue 149 GLU Chi-restraints excluded: chain A residue 151 SER Chi-restraints excluded: chain A residue 163 ASP Chi-restraints excluded: chain A residue 165 LEU Chi-restraints excluded: chain A residue 189 THR Chi-restraints excluded: chain A residue 230 THR Chi-restraints excluded: chain A residue 233 PHE Chi-restraints excluded: chain A residue 244 VAL Chi-restraints excluded: chain A residue 246 THR Chi-restraints excluded: chain A residue 257 ARG Chi-restraints excluded: chain A residue 258 VAL Chi-restraints excluded: chain A residue 270 ILE Chi-restraints excluded: chain A residue 271 THR Chi-restraints excluded: chain A residue 284 VAL Chi-restraints excluded: chain A residue 309 LEU Chi-restraints excluded: chain A residue 317 VAL Chi-restraints excluded: chain A residue 329 THR Chi-restraints excluded: chain A residue 336 LEU Chi-restraints excluded: chain A residue 347 THR Chi-restraints excluded: chain A residue 358 ASN Chi-restraints excluded: chain A residue 378 LEU Chi-restraints excluded: chain A residue 380 CYS Chi-restraints excluded: chain A residue 405 LEU Chi-restraints excluded: chain A residue 490 PHE Chi-restraints excluded: chain A residue 495 VAL Chi-restraints excluded: chain A residue 497 VAL Chi-restraints excluded: chain A residue 558 SER Chi-restraints excluded: chain A residue 561 VAL Chi-restraints excluded: chain A residue 570 SER Chi-restraints excluded: chain A residue 584 LEU Chi-restraints excluded: chain B residue 17 CYS Chi-restraints excluded: chain B residue 23 LEU Chi-restraints excluded: chain B residue 45 VAL Chi-restraints excluded: chain B residue 48 LEU Chi-restraints excluded: chain B residue 49 THR Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 94 THR Chi-restraints excluded: chain B residue 95 SER Chi-restraints excluded: chain B residue 115 GLU Chi-restraints excluded: chain B residue 122 LEU Chi-restraints excluded: chain B residue 126 ASP Chi-restraints excluded: chain B residue 130 THR Chi-restraints excluded: chain B residue 142 VAL Chi-restraints excluded: chain B residue 148 LEU Chi-restraints excluded: chain B residue 149 GLU Chi-restraints excluded: chain B residue 180 LEU Chi-restraints excluded: chain B residue 186 THR Chi-restraints excluded: chain B residue 189 THR Chi-restraints excluded: chain B residue 190 THR Chi-restraints excluded: chain B residue 209 LEU Chi-restraints excluded: chain B residue 222 SER Chi-restraints excluded: chain B residue 233 PHE Chi-restraints excluded: chain B residue 244 VAL Chi-restraints excluded: chain B residue 246 THR Chi-restraints excluded: chain B residue 250 LEU Chi-restraints excluded: chain B residue 258 VAL Chi-restraints excluded: chain B residue 261 ILE Chi-restraints excluded: chain B residue 270 ILE Chi-restraints excluded: chain B residue 271 THR Chi-restraints excluded: chain B residue 280 THR Chi-restraints excluded: chain B residue 284 VAL Chi-restraints excluded: chain B residue 309 LEU Chi-restraints excluded: chain B residue 317 VAL Chi-restraints excluded: chain B residue 327 PHE Chi-restraints excluded: chain B residue 347 THR Chi-restraints excluded: chain B residue 358 ASN Chi-restraints excluded: chain B residue 378 LEU Chi-restraints excluded: chain B residue 380 CYS Chi-restraints excluded: chain B residue 405 LEU Chi-restraints excluded: chain B residue 490 PHE Chi-restraints excluded: chain B residue 495 VAL Chi-restraints excluded: chain B residue 551 ILE Chi-restraints excluded: chain B residue 584 LEU Chi-restraints excluded: chain C residue 28 VAL Chi-restraints excluded: chain C residue 45 VAL Chi-restraints excluded: chain C residue 48 LEU Chi-restraints excluded: chain C residue 49 THR Chi-restraints excluded: chain C residue 69 THR Chi-restraints excluded: chain C residue 102 LEU Chi-restraints excluded: chain C residue 113 SER Chi-restraints excluded: chain C residue 115 GLU Chi-restraints excluded: chain C residue 130 THR Chi-restraints excluded: chain C residue 133 VAL Chi-restraints excluded: chain C residue 142 VAL Chi-restraints excluded: chain C residue 145 ASN Chi-restraints excluded: chain C residue 149 GLU Chi-restraints excluded: chain C residue 163 ASP Chi-restraints excluded: chain C residue 189 THR Chi-restraints excluded: chain C residue 190 THR Chi-restraints excluded: chain C residue 193 ASP Chi-restraints excluded: chain C residue 199 ILE Chi-restraints excluded: chain C residue 230 THR Chi-restraints excluded: chain C residue 246 THR Chi-restraints excluded: chain C residue 289 SER Chi-restraints excluded: chain C residue 297 ILE Chi-restraints excluded: chain C residue 309 LEU Chi-restraints excluded: chain C residue 317 VAL Chi-restraints excluded: chain C residue 327 PHE Chi-restraints excluded: chain C residue 336 LEU Chi-restraints excluded: chain C residue 347 THR Chi-restraints excluded: chain C residue 358 ASN Chi-restraints excluded: chain C residue 364 VAL Chi-restraints excluded: chain C residue 378 LEU Chi-restraints excluded: chain C residue 380 CYS Chi-restraints excluded: chain C residue 390 THR Chi-restraints excluded: chain C residue 405 LEU Chi-restraints excluded: chain C residue 490 PHE Chi-restraints excluded: chain C residue 495 VAL Chi-restraints excluded: chain C residue 497 VAL Chi-restraints excluded: chain C residue 545 SER Chi-restraints excluded: chain C residue 551 ILE Chi-restraints excluded: chain C residue 558 SER Chi-restraints excluded: chain C residue 561 VAL Chi-restraints excluded: chain D residue 28 VAL Chi-restraints excluded: chain D residue 45 VAL Chi-restraints excluded: chain D residue 48 LEU Chi-restraints excluded: chain D residue 56 THR Chi-restraints excluded: chain D residue 69 THR Chi-restraints excluded: chain D residue 84 LEU Chi-restraints excluded: chain D residue 95 SER Chi-restraints excluded: chain D residue 102 LEU Chi-restraints excluded: chain D residue 113 SER Chi-restraints excluded: chain D residue 122 LEU Chi-restraints excluded: chain D residue 124 VAL Chi-restraints excluded: chain D residue 129 ILE Chi-restraints excluded: chain D residue 133 VAL Chi-restraints excluded: chain D residue 142 VAL Chi-restraints excluded: chain D residue 151 SER Chi-restraints excluded: chain D residue 169 GLN Chi-restraints excluded: chain D residue 190 THR Chi-restraints excluded: chain D residue 199 ILE Chi-restraints excluded: chain D residue 209 LEU Chi-restraints excluded: chain D residue 222 SER Chi-restraints excluded: chain D residue 230 THR Chi-restraints excluded: chain D residue 233 PHE Chi-restraints excluded: chain D residue 244 VAL Chi-restraints excluded: chain D residue 246 THR Chi-restraints excluded: chain D residue 270 ILE Chi-restraints excluded: chain D residue 271 THR Chi-restraints excluded: chain D residue 283 LEU Chi-restraints excluded: chain D residue 289 SER Chi-restraints excluded: chain D residue 305 LEU Chi-restraints excluded: chain D residue 309 LEU Chi-restraints excluded: chain D residue 317 VAL Chi-restraints excluded: chain D residue 327 PHE Chi-restraints excluded: chain D residue 329 THR Chi-restraints excluded: chain D residue 336 LEU Chi-restraints excluded: chain D residue 347 THR Chi-restraints excluded: chain D residue 358 ASN Chi-restraints excluded: chain D residue 364 VAL Chi-restraints excluded: chain D residue 378 LEU Chi-restraints excluded: chain D residue 380 CYS Chi-restraints excluded: chain D residue 390 THR Chi-restraints excluded: chain D residue 405 LEU Chi-restraints excluded: chain D residue 490 PHE Chi-restraints excluded: chain D residue 495 VAL Chi-restraints excluded: chain D residue 497 VAL Chi-restraints excluded: chain D residue 540 CYS Chi-restraints excluded: chain D residue 551 ILE Chi-restraints excluded: chain D residue 561 VAL Chi-restraints excluded: chain D residue 563 SER Chi-restraints excluded: chain D residue 570 SER Chi-restraints excluded: chain E residue 28 VAL Chi-restraints excluded: chain E residue 45 VAL Chi-restraints excluded: chain E residue 47 GLU Chi-restraints excluded: chain E residue 48 LEU Chi-restraints excluded: chain E residue 69 THR Chi-restraints excluded: chain E residue 124 VAL Chi-restraints excluded: chain E residue 129 ILE Chi-restraints excluded: chain E residue 131 THR Chi-restraints excluded: chain E residue 133 VAL Chi-restraints excluded: chain E residue 142 VAL Chi-restraints excluded: chain E residue 145 ASN Chi-restraints excluded: chain E residue 148 LEU Chi-restraints excluded: chain E residue 180 LEU Chi-restraints excluded: chain E residue 186 THR Chi-restraints excluded: chain E residue 193 ASP Chi-restraints excluded: chain E residue 200 GLN Chi-restraints excluded: chain E residue 230 THR Chi-restraints excluded: chain E residue 233 PHE Chi-restraints excluded: chain E residue 246 THR Chi-restraints excluded: chain E residue 270 ILE Chi-restraints excluded: chain E residue 271 THR Chi-restraints excluded: chain E residue 284 VAL Chi-restraints excluded: chain E residue 287 ASP Chi-restraints excluded: chain E residue 289 SER Chi-restraints excluded: chain E residue 309 LEU Chi-restraints excluded: chain E residue 328 ASN Chi-restraints excluded: chain E residue 336 LEU Chi-restraints excluded: chain E residue 347 THR Chi-restraints excluded: chain E residue 351 SER Chi-restraints excluded: chain E residue 378 LEU Chi-restraints excluded: chain E residue 380 CYS Chi-restraints excluded: chain E residue 405 LEU Chi-restraints excluded: chain E residue 490 PHE Chi-restraints excluded: chain E residue 495 VAL Chi-restraints excluded: chain E residue 497 VAL Chi-restraints excluded: chain E residue 561 VAL Chi-restraints excluded: chain E residue 570 SER Chi-restraints excluded: chain F residue 48 LEU Chi-restraints excluded: chain F residue 57 GLU Chi-restraints excluded: chain F residue 70 ILE Chi-restraints excluded: chain F residue 84 LEU Chi-restraints excluded: chain F residue 94 THR Chi-restraints excluded: chain F residue 95 SER Chi-restraints excluded: chain F residue 113 SER Chi-restraints excluded: chain F residue 124 VAL Chi-restraints excluded: chain F residue 130 THR Chi-restraints excluded: chain F residue 133 VAL Chi-restraints excluded: chain F residue 142 VAL Chi-restraints excluded: chain F residue 148 LEU Chi-restraints excluded: chain F residue 149 GLU Chi-restraints excluded: chain F residue 151 SER Chi-restraints excluded: chain F residue 180 LEU Chi-restraints excluded: chain F residue 186 THR Chi-restraints excluded: chain F residue 189 THR Chi-restraints excluded: chain F residue 190 THR Chi-restraints excluded: chain F residue 192 VAL Chi-restraints excluded: chain F residue 200 GLN Chi-restraints excluded: chain F residue 209 LEU Chi-restraints excluded: chain F residue 230 THR Chi-restraints excluded: chain F residue 233 PHE Chi-restraints excluded: chain F residue 244 VAL Chi-restraints excluded: chain F residue 246 THR Chi-restraints excluded: chain F residue 261 ILE Chi-restraints excluded: chain F residue 270 ILE Chi-restraints excluded: chain F residue 271 THR Chi-restraints excluded: chain F residue 297 ILE Chi-restraints excluded: chain F residue 309 LEU Chi-restraints excluded: chain F residue 317 VAL Chi-restraints excluded: chain F residue 325 TYR Chi-restraints excluded: chain F residue 327 PHE Chi-restraints excluded: chain F residue 329 THR Chi-restraints excluded: chain F residue 347 THR Chi-restraints excluded: chain F residue 358 ASN Chi-restraints excluded: chain F residue 378 LEU Chi-restraints excluded: chain F residue 380 CYS Chi-restraints excluded: chain F residue 479 SER Chi-restraints excluded: chain F residue 490 PHE Chi-restraints excluded: chain F residue 497 VAL Chi-restraints excluded: chain F residue 551 ILE Chi-restraints excluded: chain G residue 28 VAL Chi-restraints excluded: chain G residue 45 VAL Chi-restraints excluded: chain G residue 47 GLU Chi-restraints excluded: chain G residue 69 THR Chi-restraints excluded: chain G residue 102 LEU Chi-restraints excluded: chain G residue 113 SER Chi-restraints excluded: chain G residue 115 GLU Chi-restraints excluded: chain G residue 130 THR Chi-restraints excluded: chain G residue 133 VAL Chi-restraints excluded: chain G residue 142 VAL Chi-restraints excluded: chain G residue 145 ASN Chi-restraints excluded: chain G residue 149 GLU Chi-restraints excluded: chain G residue 163 ASP Chi-restraints excluded: chain G residue 189 THR Chi-restraints excluded: chain G residue 190 THR Chi-restraints excluded: chain G residue 193 ASP Chi-restraints excluded: chain G residue 199 ILE Chi-restraints excluded: chain G residue 200 GLN Chi-restraints excluded: chain G residue 209 LEU Chi-restraints excluded: chain G residue 230 THR Chi-restraints excluded: chain G residue 233 PHE Chi-restraints excluded: chain G residue 246 THR Chi-restraints excluded: chain G residue 250 LEU Chi-restraints excluded: chain G residue 257 ARG Chi-restraints excluded: chain G residue 258 VAL Chi-restraints excluded: chain G residue 289 SER Chi-restraints excluded: chain G residue 305 LEU Chi-restraints excluded: chain G residue 309 LEU Chi-restraints excluded: chain G residue 317 VAL Chi-restraints excluded: chain G residue 327 PHE Chi-restraints excluded: chain G residue 336 LEU Chi-restraints excluded: chain G residue 347 THR Chi-restraints excluded: chain G residue 358 ASN Chi-restraints excluded: chain G residue 364 VAL Chi-restraints excluded: chain G residue 378 LEU Chi-restraints excluded: chain G residue 380 CYS Chi-restraints excluded: chain G residue 390 THR Chi-restraints excluded: chain G residue 405 LEU Chi-restraints excluded: chain G residue 490 PHE Chi-restraints excluded: chain G residue 497 VAL Chi-restraints excluded: chain G residue 551 ILE Chi-restraints excluded: chain G residue 558 SER Chi-restraints excluded: chain G residue 561 VAL Chi-restraints excluded: chain G residue 563 SER Chi-restraints excluded: chain H residue 28 VAL Chi-restraints excluded: chain H residue 40 VAL Chi-restraints excluded: chain H residue 48 LEU Chi-restraints excluded: chain H residue 56 THR Chi-restraints excluded: chain H residue 69 THR Chi-restraints excluded: chain H residue 84 LEU Chi-restraints excluded: chain H residue 102 LEU Chi-restraints excluded: chain H residue 109 ASN Chi-restraints excluded: chain H residue 122 LEU Chi-restraints excluded: chain H residue 124 VAL Chi-restraints excluded: chain H residue 129 ILE Chi-restraints excluded: chain H residue 130 THR Chi-restraints excluded: chain H residue 133 VAL Chi-restraints excluded: chain H residue 148 LEU Chi-restraints excluded: chain H residue 149 GLU Chi-restraints excluded: chain H residue 151 SER Chi-restraints excluded: chain H residue 163 ASP Chi-restraints excluded: chain H residue 182 LEU Chi-restraints excluded: chain H residue 189 THR Chi-restraints excluded: chain H residue 190 THR Chi-restraints excluded: chain H residue 199 ILE Chi-restraints excluded: chain H residue 200 GLN Chi-restraints excluded: chain H residue 217 SER Chi-restraints excluded: chain H residue 222 SER Chi-restraints excluded: chain H residue 230 THR Chi-restraints excluded: chain H residue 233 PHE Chi-restraints excluded: chain H residue 244 VAL Chi-restraints excluded: chain H residue 246 THR Chi-restraints excluded: chain H residue 257 ARG Chi-restraints excluded: chain H residue 270 ILE Chi-restraints excluded: chain H residue 279 ILE Chi-restraints excluded: chain H residue 283 LEU Chi-restraints excluded: chain H residue 284 VAL Chi-restraints excluded: chain H residue 289 SER Chi-restraints excluded: chain H residue 317 VAL Chi-restraints excluded: chain H residue 327 PHE Chi-restraints excluded: chain H residue 336 LEU Chi-restraints excluded: chain H residue 347 THR Chi-restraints excluded: chain H residue 364 VAL Chi-restraints excluded: chain H residue 378 LEU Chi-restraints excluded: chain H residue 380 CYS Chi-restraints excluded: chain H residue 383 LEU Chi-restraints excluded: chain H residue 390 THR Chi-restraints excluded: chain H residue 405 LEU Chi-restraints excluded: chain H residue 489 LEU Chi-restraints excluded: chain H residue 490 PHE Chi-restraints excluded: chain H residue 497 VAL Chi-restraints excluded: chain H residue 517 CYS Chi-restraints excluded: chain H residue 551 ILE Chi-restraints excluded: chain H residue 557 VAL Chi-restraints excluded: chain H residue 558 SER Chi-restraints excluded: chain H residue 561 VAL Chi-restraints excluded: chain I residue 28 VAL Chi-restraints excluded: chain I residue 37 LEU Chi-restraints excluded: chain I residue 45 VAL Chi-restraints excluded: chain I residue 47 GLU Chi-restraints excluded: chain I residue 57 GLU Chi-restraints excluded: chain I residue 78 GLU Chi-restraints excluded: chain I residue 84 LEU Chi-restraints excluded: chain I residue 124 VAL Chi-restraints excluded: chain I residue 131 THR Chi-restraints excluded: chain I residue 133 VAL Chi-restraints excluded: chain I residue 142 VAL Chi-restraints excluded: chain I residue 145 ASN Chi-restraints excluded: chain I residue 148 LEU Chi-restraints excluded: chain I residue 151 SER Chi-restraints excluded: chain I residue 163 ASP Chi-restraints excluded: chain I residue 180 LEU Chi-restraints excluded: chain I residue 193 ASP Chi-restraints excluded: chain I residue 200 GLN Chi-restraints excluded: chain I residue 230 THR Chi-restraints excluded: chain I residue 233 PHE Chi-restraints excluded: chain I residue 246 THR Chi-restraints excluded: chain I residue 270 ILE Chi-restraints excluded: chain I residue 271 THR Chi-restraints excluded: chain I residue 289 SER Chi-restraints excluded: chain I residue 309 LEU Chi-restraints excluded: chain I residue 317 VAL Chi-restraints excluded: chain I residue 327 PHE Chi-restraints excluded: chain I residue 336 LEU Chi-restraints excluded: chain I residue 347 THR Chi-restraints excluded: chain I residue 358 ASN Chi-restraints excluded: chain I residue 364 VAL Chi-restraints excluded: chain I residue 378 LEU Chi-restraints excluded: chain I residue 380 CYS Chi-restraints excluded: chain I residue 383 LEU Chi-restraints excluded: chain I residue 405 LEU Chi-restraints excluded: chain I residue 490 PHE Chi-restraints excluded: chain I residue 495 VAL Chi-restraints excluded: chain I residue 497 VAL Chi-restraints excluded: chain I residue 540 CYS Chi-restraints excluded: chain I residue 546 GLN Chi-restraints excluded: chain I residue 558 SER Chi-restraints excluded: chain J residue 17 CYS Chi-restraints excluded: chain J residue 45 VAL Chi-restraints excluded: chain J residue 48 LEU Chi-restraints excluded: chain J residue 57 GLU Chi-restraints excluded: chain J residue 70 ILE Chi-restraints excluded: chain J residue 84 LEU Chi-restraints excluded: chain J residue 94 THR Chi-restraints excluded: chain J residue 95 SER Chi-restraints excluded: chain J residue 124 VAL Chi-restraints excluded: chain J residue 126 ASP Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 133 VAL Chi-restraints excluded: chain J residue 142 VAL Chi-restraints excluded: chain J residue 150 LEU Chi-restraints excluded: chain J residue 163 ASP Chi-restraints excluded: chain J residue 180 LEU Chi-restraints excluded: chain J residue 189 THR Chi-restraints excluded: chain J residue 190 THR Chi-restraints excluded: chain J residue 193 ASP Chi-restraints excluded: chain J residue 200 GLN Chi-restraints excluded: chain J residue 222 SER Chi-restraints excluded: chain J residue 230 THR Chi-restraints excluded: chain J residue 233 PHE Chi-restraints excluded: chain J residue 244 VAL Chi-restraints excluded: chain J residue 246 THR Chi-restraints excluded: chain J residue 258 VAL Chi-restraints excluded: chain J residue 270 ILE Chi-restraints excluded: chain J residue 271 THR Chi-restraints excluded: chain J residue 284 VAL Chi-restraints excluded: chain J residue 309 LEU Chi-restraints excluded: chain J residue 317 VAL Chi-restraints excluded: chain J residue 325 TYR Chi-restraints excluded: chain J residue 327 PHE Chi-restraints excluded: chain J residue 347 THR Chi-restraints excluded: chain J residue 358 ASN Chi-restraints excluded: chain J residue 364 VAL Chi-restraints excluded: chain J residue 378 LEU Chi-restraints excluded: chain J residue 380 CYS Chi-restraints excluded: chain J residue 405 LEU Chi-restraints excluded: chain J residue 490 PHE Chi-restraints excluded: chain J residue 495 VAL Chi-restraints excluded: chain J residue 497 VAL Chi-restraints excluded: chain J residue 517 CYS Chi-restraints excluded: chain J residue 551 ILE Chi-restraints excluded: chain K residue 28 VAL Chi-restraints excluded: chain K residue 45 VAL Chi-restraints excluded: chain K residue 48 LEU Chi-restraints excluded: chain K residue 49 THR Chi-restraints excluded: chain K residue 102 LEU Chi-restraints excluded: chain K residue 113 SER Chi-restraints excluded: chain K residue 129 ILE Chi-restraints excluded: chain K residue 130 THR Chi-restraints excluded: chain K residue 133 VAL Chi-restraints excluded: chain K residue 142 VAL Chi-restraints excluded: chain K residue 145 ASN Chi-restraints excluded: chain K residue 148 LEU Chi-restraints excluded: chain K residue 149 GLU Chi-restraints excluded: chain K residue 151 SER Chi-restraints excluded: chain K residue 189 THR Chi-restraints excluded: chain K residue 190 THR Chi-restraints excluded: chain K residue 191 SER Chi-restraints excluded: chain K residue 193 ASP Chi-restraints excluded: chain K residue 199 ILE Chi-restraints excluded: chain K residue 200 GLN Chi-restraints excluded: chain K residue 209 LEU Chi-restraints excluded: chain K residue 230 THR Chi-restraints excluded: chain K residue 244 VAL Chi-restraints excluded: chain K residue 246 THR Chi-restraints excluded: chain K residue 257 ARG Chi-restraints excluded: chain K residue 283 LEU Chi-restraints excluded: chain K residue 309 LEU Chi-restraints excluded: chain K residue 317 VAL Chi-restraints excluded: chain K residue 319 THR Chi-restraints excluded: chain K residue 327 PHE Chi-restraints excluded: chain K residue 336 LEU Chi-restraints excluded: chain K residue 347 THR Chi-restraints excluded: chain K residue 364 VAL Chi-restraints excluded: chain K residue 378 LEU Chi-restraints excluded: chain K residue 380 CYS Chi-restraints excluded: chain K residue 390 THR Chi-restraints excluded: chain K residue 405 LEU Chi-restraints excluded: chain K residue 435 VAL Chi-restraints excluded: chain K residue 490 PHE Chi-restraints excluded: chain K residue 497 VAL Chi-restraints excluded: chain K residue 551 ILE Chi-restraints excluded: chain K residue 563 SER Chi-restraints excluded: chain K residue 585 MET Chi-restraints excluded: chain L residue 28 VAL Chi-restraints excluded: chain L residue 40 VAL Chi-restraints excluded: chain L residue 45 VAL Chi-restraints excluded: chain L residue 48 LEU Chi-restraints excluded: chain L residue 84 LEU Chi-restraints excluded: chain L residue 94 THR Chi-restraints excluded: chain L residue 95 SER Chi-restraints excluded: chain L residue 97 SER Chi-restraints excluded: chain L residue 102 LEU Chi-restraints excluded: chain L residue 124 VAL Chi-restraints excluded: chain L residue 133 VAL Chi-restraints excluded: chain L residue 142 VAL Chi-restraints excluded: chain L residue 189 THR Chi-restraints excluded: chain L residue 190 THR Chi-restraints excluded: chain L residue 199 ILE Chi-restraints excluded: chain L residue 200 GLN Chi-restraints excluded: chain L residue 209 LEU Chi-restraints excluded: chain L residue 222 SER Chi-restraints excluded: chain L residue 230 THR Chi-restraints excluded: chain L residue 233 PHE Chi-restraints excluded: chain L residue 244 VAL Chi-restraints excluded: chain L residue 246 THR Chi-restraints excluded: chain L residue 258 VAL Chi-restraints excluded: chain L residue 270 ILE Chi-restraints excluded: chain L residue 279 ILE Chi-restraints excluded: chain L residue 283 LEU Chi-restraints excluded: chain L residue 309 LEU Chi-restraints excluded: chain L residue 317 VAL Chi-restraints excluded: chain L residue 327 PHE Chi-restraints excluded: chain L residue 336 LEU Chi-restraints excluded: chain L residue 347 THR Chi-restraints excluded: chain L residue 352 CYS Chi-restraints excluded: chain L residue 356 MET Chi-restraints excluded: chain L residue 364 VAL Chi-restraints excluded: chain L residue 378 LEU Chi-restraints excluded: chain L residue 380 CYS Chi-restraints excluded: chain L residue 405 LEU Chi-restraints excluded: chain L residue 435 VAL Chi-restraints excluded: chain L residue 489 LEU Chi-restraints excluded: chain L residue 490 PHE Chi-restraints excluded: chain L residue 551 ILE Chi-restraints excluded: chain L residue 561 VAL Chi-restraints excluded: chain M residue 23 LEU Chi-restraints excluded: chain M residue 28 VAL Chi-restraints excluded: chain M residue 37 LEU Chi-restraints excluded: chain M residue 45 VAL Chi-restraints excluded: chain M residue 57 GLU Chi-restraints excluded: chain M residue 69 THR Chi-restraints excluded: chain M residue 84 LEU Chi-restraints excluded: chain M residue 94 THR Chi-restraints excluded: chain M residue 102 LEU Chi-restraints excluded: chain M residue 104 LEU Chi-restraints excluded: chain M residue 130 THR Chi-restraints excluded: chain M residue 131 THR Chi-restraints excluded: chain M residue 133 VAL Chi-restraints excluded: chain M residue 142 VAL Chi-restraints excluded: chain M residue 144 ILE Chi-restraints excluded: chain M residue 149 GLU Chi-restraints excluded: chain M residue 151 SER Chi-restraints excluded: chain M residue 163 ASP Chi-restraints excluded: chain M residue 165 LEU Chi-restraints excluded: chain M residue 180 LEU Chi-restraints excluded: chain M residue 183 ASN Chi-restraints excluded: chain M residue 189 THR Chi-restraints excluded: chain M residue 193 ASP Chi-restraints excluded: chain M residue 230 THR Chi-restraints excluded: chain M residue 233 PHE Chi-restraints excluded: chain M residue 246 THR Chi-restraints excluded: chain M residue 257 ARG Chi-restraints excluded: chain M residue 270 ILE Chi-restraints excluded: chain M residue 271 THR Chi-restraints excluded: chain M residue 309 LEU Chi-restraints excluded: chain M residue 317 VAL Chi-restraints excluded: chain M residue 327 PHE Chi-restraints excluded: chain M residue 347 THR Chi-restraints excluded: chain M residue 358 ASN Chi-restraints excluded: chain M residue 364 VAL Chi-restraints excluded: chain M residue 378 LEU Chi-restraints excluded: chain M residue 380 CYS Chi-restraints excluded: chain M residue 383 LEU Chi-restraints excluded: chain M residue 405 LEU Chi-restraints excluded: chain M residue 490 PHE Chi-restraints excluded: chain M residue 495 VAL Chi-restraints excluded: chain M residue 497 VAL Chi-restraints excluded: chain M residue 546 GLN Chi-restraints excluded: chain M residue 561 VAL Chi-restraints excluded: chain N residue 17 CYS Chi-restraints excluded: chain N residue 45 VAL Chi-restraints excluded: chain N residue 48 LEU Chi-restraints excluded: chain N residue 49 THR Chi-restraints excluded: chain N residue 57 GLU Chi-restraints excluded: chain N residue 70 ILE Chi-restraints excluded: chain N residue 84 LEU Chi-restraints excluded: chain N residue 94 THR Chi-restraints excluded: chain N residue 95 SER Chi-restraints excluded: chain N residue 124 VAL Chi-restraints excluded: chain N residue 127 GLN Chi-restraints excluded: chain N residue 130 THR Chi-restraints excluded: chain N residue 133 VAL Chi-restraints excluded: chain N residue 142 VAL Chi-restraints excluded: chain N residue 180 LEU Chi-restraints excluded: chain N residue 183 ASN Chi-restraints excluded: chain N residue 189 THR Chi-restraints excluded: chain N residue 190 THR Chi-restraints excluded: chain N residue 209 LEU Chi-restraints excluded: chain N residue 219 VAL Chi-restraints excluded: chain N residue 222 SER Chi-restraints excluded: chain N residue 230 THR Chi-restraints excluded: chain N residue 233 PHE Chi-restraints excluded: chain N residue 244 VAL Chi-restraints excluded: chain N residue 246 THR Chi-restraints excluded: chain N residue 250 LEU Chi-restraints excluded: chain N residue 284 VAL Chi-restraints excluded: chain N residue 309 LEU Chi-restraints excluded: chain N residue 317 VAL Chi-restraints excluded: chain N residue 327 PHE Chi-restraints excluded: chain N residue 347 THR Chi-restraints excluded: chain N residue 358 ASN Chi-restraints excluded: chain N residue 378 LEU Chi-restraints excluded: chain N residue 380 CYS Chi-restraints excluded: chain N residue 405 LEU Chi-restraints excluded: chain N residue 490 PHE Chi-restraints excluded: chain N residue 495 VAL Chi-restraints excluded: chain N residue 517 CYS Chi-restraints excluded: chain N residue 551 ILE Chi-restraints excluded: chain O residue 28 VAL Chi-restraints excluded: chain O residue 29 LEU Chi-restraints excluded: chain O residue 45 VAL Chi-restraints excluded: chain O residue 48 LEU Chi-restraints excluded: chain O residue 49 THR Chi-restraints excluded: chain O residue 69 THR Chi-restraints excluded: chain O residue 94 THR Chi-restraints excluded: chain O residue 102 LEU Chi-restraints excluded: chain O residue 115 GLU Chi-restraints excluded: chain O residue 122 LEU Chi-restraints excluded: chain O residue 130 THR Chi-restraints excluded: chain O residue 133 VAL Chi-restraints excluded: chain O residue 142 VAL Chi-restraints excluded: chain O residue 145 ASN Chi-restraints excluded: chain O residue 151 SER Chi-restraints excluded: chain O residue 186 THR Chi-restraints excluded: chain O residue 189 THR Chi-restraints excluded: chain O residue 190 THR Chi-restraints excluded: chain O residue 199 ILE Chi-restraints excluded: chain O residue 200 GLN Chi-restraints excluded: chain O residue 230 THR Chi-restraints excluded: chain O residue 233 PHE Chi-restraints excluded: chain O residue 244 VAL Chi-restraints excluded: chain O residue 246 THR Chi-restraints excluded: chain O residue 250 LEU Chi-restraints excluded: chain O residue 257 ARG Chi-restraints excluded: chain O residue 271 THR Chi-restraints excluded: chain O residue 283 LEU Chi-restraints excluded: chain O residue 284 VAL Chi-restraints excluded: chain O residue 289 SER Chi-restraints excluded: chain O residue 305 LEU Chi-restraints excluded: chain O residue 313 VAL Chi-restraints excluded: chain O residue 327 PHE Chi-restraints excluded: chain O residue 329 THR Chi-restraints excluded: chain O residue 336 LEU Chi-restraints excluded: chain O residue 338 SER Chi-restraints excluded: chain O residue 347 THR Chi-restraints excluded: chain O residue 358 ASN Chi-restraints excluded: chain O residue 364 VAL Chi-restraints excluded: chain O residue 378 LEU Chi-restraints excluded: chain O residue 380 CYS Chi-restraints excluded: chain O residue 405 LEU Chi-restraints excluded: chain O residue 490 PHE Chi-restraints excluded: chain O residue 495 VAL Chi-restraints excluded: chain O residue 497 VAL Chi-restraints excluded: chain O residue 517 CYS Chi-restraints excluded: chain O residue 550 LEU Chi-restraints excluded: chain O residue 558 SER Chi-restraints excluded: chain O residue 561 VAL Chi-restraints excluded: chain P residue 28 VAL Chi-restraints excluded: chain P residue 37 LEU Chi-restraints excluded: chain P residue 45 VAL Chi-restraints excluded: chain P residue 48 LEU Chi-restraints excluded: chain P residue 57 GLU Chi-restraints excluded: chain P residue 81 SER Chi-restraints excluded: chain P residue 82 GLU Chi-restraints excluded: chain P residue 95 SER Chi-restraints excluded: chain P residue 102 LEU Chi-restraints excluded: chain P residue 122 LEU Chi-restraints excluded: chain P residue 124 VAL Chi-restraints excluded: chain P residue 130 THR Chi-restraints excluded: chain P residue 133 VAL Chi-restraints excluded: chain P residue 142 VAL Chi-restraints excluded: chain P residue 144 ILE Chi-restraints excluded: chain P residue 145 ASN Chi-restraints excluded: chain P residue 149 GLU Chi-restraints excluded: chain P residue 151 SER Chi-restraints excluded: chain P residue 199 ILE Chi-restraints excluded: chain P residue 200 GLN Chi-restraints excluded: chain P residue 209 LEU Chi-restraints excluded: chain P residue 222 SER Chi-restraints excluded: chain P residue 230 THR Chi-restraints excluded: chain P residue 233 PHE Chi-restraints excluded: chain P residue 244 VAL Chi-restraints excluded: chain P residue 246 THR Chi-restraints excluded: chain P residue 258 VAL Chi-restraints excluded: chain P residue 270 ILE Chi-restraints excluded: chain P residue 279 ILE Chi-restraints excluded: chain P residue 283 LEU Chi-restraints excluded: chain P residue 284 VAL Chi-restraints excluded: chain P residue 298 ASN Chi-restraints excluded: chain P residue 305 LEU Chi-restraints excluded: chain P residue 309 LEU Chi-restraints excluded: chain P residue 317 VAL Chi-restraints excluded: chain P residue 327 PHE Chi-restraints excluded: chain P residue 329 THR Chi-restraints excluded: chain P residue 336 LEU Chi-restraints excluded: chain P residue 347 THR Chi-restraints excluded: chain P residue 364 VAL Chi-restraints excluded: chain P residue 378 LEU Chi-restraints excluded: chain P residue 380 CYS Chi-restraints excluded: chain P residue 405 LEU Chi-restraints excluded: chain P residue 489 LEU Chi-restraints excluded: chain P residue 490 PHE Chi-restraints excluded: chain P residue 495 VAL Chi-restraints excluded: chain P residue 497 VAL Chi-restraints excluded: chain P residue 561 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 864 random chunks: chunk 805 optimal weight: 6.9990 chunk 94 optimal weight: 7.9990 chunk 476 optimal weight: 6.9990 chunk 610 optimal weight: 0.7980 chunk 472 optimal weight: 8.9990 chunk 703 optimal weight: 2.9990 chunk 466 optimal weight: 3.9990 chunk 832 optimal weight: 3.9990 chunk 521 optimal weight: 6.9990 chunk 507 optimal weight: 3.9990 chunk 384 optimal weight: 1.9990 overall best weight: 2.7588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 169 GLN C 183 ASN ** C 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 403 HIS ** E 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 60 GLN ** F 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 39 ASN G 72 GLN ** G 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 340 ASN H 72 GLN ** H 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 242 GLN H 344 GLN I 117 GLN ** I 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 39 ASN ** K 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 403 HIS ** N 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 183 ASN N 403 HIS ** O 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8145 moved from start: 0.3191 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.115 69952 Z= 0.473 Angle : 0.801 15.183 94992 Z= 0.405 Chirality : 0.050 0.260 10784 Planarity : 0.005 0.099 12384 Dihedral : 9.477 58.727 10999 Min Nonbonded Distance : 2.102 Molprobity Statistics. All-atom Clashscore : 10.72 Ramachandran Plot: Outliers : 0.00 % Allowed : 15.72 % Favored : 84.28 % Rotamer: Outliers : 11.42 % Allowed : 24.33 % Favored : 64.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.37 (0.09), residues: 8576 helix: -1.07 (0.14), residues: 1536 sheet: -2.97 (0.13), residues: 1248 loop : -2.55 (0.08), residues: 5792 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP N 34 HIS 0.007 0.001 HIS P 294 PHE 0.034 0.002 PHE O 515 TYR 0.022 0.002 TYR B 239 ARG 0.023 0.001 ARG F 118 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17152 Ramachandran restraints generated. 8576 Oldfield, 0 Emsley, 8576 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17152 Ramachandran restraints generated. 8576 Oldfield, 0 Emsley, 8576 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2759 residues out of total 7648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 868 poor density : 1891 time to evaluate : 5.827 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: A 27 GLU cc_start: 0.7423 (pt0) cc_final: 0.7190 (pt0) REVERT: A 44 ARG cc_start: 0.8149 (mmm-85) cc_final: 0.7778 (ttm-80) REVERT: A 48 LEU cc_start: 0.8770 (OUTLIER) cc_final: 0.8472 (pp) REVERT: A 102 LEU cc_start: 0.8532 (OUTLIER) cc_final: 0.8078 (tp) REVERT: A 104 LEU cc_start: 0.7578 (OUTLIER) cc_final: 0.7343 (tt) REVERT: A 149 GLU cc_start: 0.8403 (OUTLIER) cc_final: 0.7997 (pt0) REVERT: A 169 GLN cc_start: 0.6821 (mp10) cc_final: 0.6516 (mp10) REVERT: A 180 LEU cc_start: 0.8978 (OUTLIER) cc_final: 0.8684 (tm) REVERT: A 232 ASN cc_start: 0.8957 (t0) cc_final: 0.8643 (t0) REVERT: A 236 GLU cc_start: 0.6276 (pp20) cc_final: 0.6027 (pp20) REVERT: A 257 ARG cc_start: 0.8557 (OUTLIER) cc_final: 0.7586 (ppt-90) REVERT: A 312 LYS cc_start: 0.8417 (ttmt) cc_final: 0.7984 (tttt) REVERT: A 325 TYR cc_start: 0.8804 (m-80) cc_final: 0.8570 (m-80) REVERT: A 335 ASP cc_start: 0.7869 (t0) cc_final: 0.7369 (t0) REVERT: A 547 HIS cc_start: 0.8399 (m-70) cc_final: 0.8044 (m90) REVERT: B 44 ARG cc_start: 0.8033 (mmm-85) cc_final: 0.7738 (ttm-80) REVERT: B 48 LEU cc_start: 0.8866 (OUTLIER) cc_final: 0.8646 (pp) REVERT: B 79 MET cc_start: 0.7952 (OUTLIER) cc_final: 0.7675 (mpp) REVERT: B 160 ASP cc_start: 0.7707 (t0) cc_final: 0.7420 (t0) REVERT: B 171 ARG cc_start: 0.8128 (ttm-80) cc_final: 0.7531 (tmm-80) REVERT: B 180 LEU cc_start: 0.9001 (OUTLIER) cc_final: 0.8796 (tm) REVERT: B 183 ASN cc_start: 0.8280 (m-40) cc_final: 0.7979 (t0) REVERT: B 229 ASN cc_start: 0.8827 (OUTLIER) cc_final: 0.8146 (t0) REVERT: B 233 PHE cc_start: 0.8309 (OUTLIER) cc_final: 0.7200 (m-10) REVERT: B 250 LEU cc_start: 0.8940 (OUTLIER) cc_final: 0.8612 (tp) REVERT: B 358 ASN cc_start: 0.8428 (OUTLIER) cc_final: 0.7918 (p0) REVERT: C 42 MET cc_start: 0.8238 (pmm) cc_final: 0.7811 (pmm) REVERT: C 157 GLU cc_start: 0.7602 (mp0) cc_final: 0.7078 (mp0) REVERT: C 169 GLN cc_start: 0.7044 (mp10) cc_final: 0.5974 (mp10) REVERT: C 171 ARG cc_start: 0.8211 (ttm-80) cc_final: 0.7840 (ttp80) REVERT: C 309 LEU cc_start: 0.8801 (OUTLIER) cc_final: 0.8425 (tm) REVERT: C 335 ASP cc_start: 0.7916 (t0) cc_final: 0.7416 (t0) REVERT: C 342 ASN cc_start: 0.8940 (t0) cc_final: 0.8485 (t0) REVERT: C 358 ASN cc_start: 0.8500 (OUTLIER) cc_final: 0.8187 (p0) REVERT: D 36 ASN cc_start: 0.8759 (t0) cc_final: 0.8433 (t0) REVERT: D 44 ARG cc_start: 0.7992 (mmm160) cc_final: 0.7598 (ttm-80) REVERT: D 79 MET cc_start: 0.7888 (mmm) cc_final: 0.7508 (mpp) REVERT: D 109 ASN cc_start: 0.8770 (t0) cc_final: 0.8392 (t0) REVERT: D 115 GLU cc_start: 0.7695 (tm-30) cc_final: 0.7385 (tm-30) REVERT: D 118 ARG cc_start: 0.8477 (ttt180) cc_final: 0.8213 (ttt180) REVERT: D 125 LYS cc_start: 0.9194 (tppt) cc_final: 0.8723 (tppp) REVERT: D 169 GLN cc_start: 0.7573 (OUTLIER) cc_final: 0.6460 (mp10) REVERT: D 171 ARG cc_start: 0.8096 (ttm-80) cc_final: 0.7343 (tmm-80) REVERT: D 183 ASN cc_start: 0.8361 (m-40) cc_final: 0.7893 (t0) REVERT: D 233 PHE cc_start: 0.8257 (OUTLIER) cc_final: 0.7858 (m-10) REVERT: D 257 ARG cc_start: 0.8659 (OUTLIER) cc_final: 0.8147 (ppt-90) REVERT: D 283 LEU cc_start: 0.8631 (OUTLIER) cc_final: 0.8358 (mp) REVERT: D 318 GLU cc_start: 0.7902 (tm-30) cc_final: 0.7542 (tm-30) REVERT: D 342 ASN cc_start: 0.8805 (t0) cc_final: 0.8584 (t0) REVERT: D 344 GLN cc_start: 0.8892 (tt0) cc_final: 0.8653 (pp30) REVERT: D 358 ASN cc_start: 0.8602 (OUTLIER) cc_final: 0.8072 (p0) REVERT: D 442 GLU cc_start: 0.7714 (tm-30) cc_final: 0.6871 (tm-30) REVERT: E 22 LYS cc_start: 0.8529 (mttp) cc_final: 0.8281 (mtmm) REVERT: E 42 MET cc_start: 0.8682 (pmm) cc_final: 0.8364 (pmm) REVERT: E 48 LEU cc_start: 0.8984 (OUTLIER) cc_final: 0.8633 (pp) REVERT: E 148 LEU cc_start: 0.8763 (OUTLIER) cc_final: 0.8297 (mp) REVERT: E 157 GLU cc_start: 0.7713 (mp0) cc_final: 0.7196 (mp0) REVERT: E 171 ARG cc_start: 0.8161 (ttm-80) cc_final: 0.7845 (ttp80) REVERT: E 180 LEU cc_start: 0.8898 (OUTLIER) cc_final: 0.8581 (tm) REVERT: E 193 ASP cc_start: 0.8043 (OUTLIER) cc_final: 0.7530 (p0) REVERT: E 200 GLN cc_start: 0.9192 (OUTLIER) cc_final: 0.8609 (tm-30) REVERT: E 217 SER cc_start: 0.9018 (m) cc_final: 0.8779 (p) REVERT: E 232 ASN cc_start: 0.8953 (t0) cc_final: 0.8558 (t0) REVERT: E 257 ARG cc_start: 0.8308 (OUTLIER) cc_final: 0.8107 (ppt-90) REVERT: E 287 ASP cc_start: 0.7637 (OUTLIER) cc_final: 0.7232 (p0) REVERT: E 301 MET cc_start: 0.7755 (tpp) cc_final: 0.7203 (tpp) REVERT: E 335 ASP cc_start: 0.7883 (t0) cc_final: 0.7348 (t0) REVERT: E 547 HIS cc_start: 0.8151 (m-70) cc_final: 0.7814 (m90) REVERT: E 555 CYS cc_start: 0.5873 (p) cc_final: 0.5578 (p) REVERT: F 48 LEU cc_start: 0.8988 (OUTLIER) cc_final: 0.8700 (pp) REVERT: F 125 LYS cc_start: 0.9077 (tppt) cc_final: 0.8475 (tppp) REVERT: F 145 ASN cc_start: 0.8743 (p0) cc_final: 0.8340 (p0) REVERT: F 169 GLN cc_start: 0.6844 (mp10) cc_final: 0.6323 (mp10) REVERT: F 180 LEU cc_start: 0.9022 (OUTLIER) cc_final: 0.8698 (tm) REVERT: F 183 ASN cc_start: 0.8327 (m-40) cc_final: 0.7885 (t0) REVERT: F 200 GLN cc_start: 0.9246 (OUTLIER) cc_final: 0.8725 (tm-30) REVERT: F 229 ASN cc_start: 0.8866 (m-40) cc_final: 0.8659 (t0) REVERT: F 232 ASN cc_start: 0.8762 (t0) cc_final: 0.8519 (t0) REVERT: F 233 PHE cc_start: 0.8515 (OUTLIER) cc_final: 0.7187 (m-10) REVERT: F 335 ASP cc_start: 0.7699 (t0) cc_final: 0.7188 (t0) REVERT: F 358 ASN cc_start: 0.8899 (OUTLIER) cc_final: 0.8449 (p0) REVERT: F 410 GLU cc_start: 0.7562 (pt0) cc_final: 0.7128 (pt0) REVERT: G 54 ARG cc_start: 0.8119 (mtt-85) cc_final: 0.7915 (mtt-85) REVERT: G 118 ARG cc_start: 0.8527 (ttp-170) cc_final: 0.8208 (ttt180) REVERT: G 157 GLU cc_start: 0.7506 (mp0) cc_final: 0.6958 (mp0) REVERT: G 171 ARG cc_start: 0.8172 (ttm-80) cc_final: 0.7960 (tmm-80) REVERT: G 209 LEU cc_start: 0.9393 (OUTLIER) cc_final: 0.9128 (tm) REVERT: G 236 GLU cc_start: 0.6720 (pp20) cc_final: 0.6364 (pp20) REVERT: G 257 ARG cc_start: 0.8549 (OUTLIER) cc_final: 0.8129 (ppt-90) REVERT: G 309 LEU cc_start: 0.8830 (OUTLIER) cc_final: 0.8562 (tm) REVERT: G 342 ASN cc_start: 0.9214 (t0) cc_final: 0.8703 (t0) REVERT: G 358 ASN cc_start: 0.8575 (OUTLIER) cc_final: 0.8316 (p0) REVERT: G 442 GLU cc_start: 0.7445 (tm-30) cc_final: 0.6947 (tm-30) REVERT: H 83 ILE cc_start: 0.9145 (mp) cc_final: 0.8922 (mt) REVERT: H 125 LYS cc_start: 0.8957 (tppt) cc_final: 0.8510 (tppp) REVERT: H 156 LYS cc_start: 0.9012 (tttm) cc_final: 0.8799 (tppt) REVERT: H 171 ARG cc_start: 0.8343 (ttm-80) cc_final: 0.7258 (tmm-80) REVERT: H 182 LEU cc_start: 0.9387 (OUTLIER) cc_final: 0.9152 (tp) REVERT: H 200 GLN cc_start: 0.9260 (OUTLIER) cc_final: 0.8953 (tm-30) REVERT: H 232 ASN cc_start: 0.8718 (t0) cc_final: 0.8445 (t0) REVERT: H 233 PHE cc_start: 0.8431 (OUTLIER) cc_final: 0.8002 (m-10) REVERT: H 261 ILE cc_start: 0.9104 (pt) cc_final: 0.8898 (pt) REVERT: H 283 LEU cc_start: 0.8775 (OUTLIER) cc_final: 0.8483 (mp) REVERT: H 318 GLU cc_start: 0.7765 (tm-30) cc_final: 0.7375 (tm-30) REVERT: H 342 ASN cc_start: 0.8994 (t0) cc_final: 0.8679 (t0) REVERT: H 383 LEU cc_start: 0.6464 (OUTLIER) cc_final: 0.6247 (tt) REVERT: H 491 GLU cc_start: 0.7921 (mt-10) cc_final: 0.7694 (mp0) REVERT: H 570 SER cc_start: 0.9297 (m) cc_final: 0.9008 (p) REVERT: I 104 LEU cc_start: 0.7304 (OUTLIER) cc_final: 0.7051 (tt) REVERT: I 131 THR cc_start: 0.8987 (OUTLIER) cc_final: 0.8748 (m) REVERT: I 157 GLU cc_start: 0.7819 (mp0) cc_final: 0.7404 (mp0) REVERT: I 171 ARG cc_start: 0.8167 (ttm-80) cc_final: 0.7838 (ttp80) REVERT: I 180 LEU cc_start: 0.9001 (OUTLIER) cc_final: 0.8688 (tm) REVERT: I 200 GLN cc_start: 0.9160 (OUTLIER) cc_final: 0.8439 (tm-30) REVERT: I 232 ASN cc_start: 0.8914 (t0) cc_final: 0.8610 (t0) REVERT: I 312 LYS cc_start: 0.8558 (ttmt) cc_final: 0.8057 (ttpp) REVERT: I 335 ASP cc_start: 0.7750 (t0) cc_final: 0.7165 (t0) REVERT: I 342 ASN cc_start: 0.9100 (t0) cc_final: 0.8889 (t0) REVERT: I 358 ASN cc_start: 0.8236 (OUTLIER) cc_final: 0.7753 (p0) REVERT: I 383 LEU cc_start: 0.5997 (OUTLIER) cc_final: 0.5670 (tt) REVERT: J 48 LEU cc_start: 0.8988 (OUTLIER) cc_final: 0.8749 (pp) REVERT: J 96 TYR cc_start: 0.8975 (t80) cc_final: 0.8766 (t80) REVERT: J 145 ASN cc_start: 0.8364 (p0) cc_final: 0.8124 (p0) REVERT: J 150 LEU cc_start: 0.9391 (OUTLIER) cc_final: 0.9053 (mp) REVERT: J 180 LEU cc_start: 0.9070 (OUTLIER) cc_final: 0.8711 (tm) REVERT: J 200 GLN cc_start: 0.9296 (OUTLIER) cc_final: 0.8717 (tm-30) REVERT: J 209 LEU cc_start: 0.9401 (OUTLIER) cc_final: 0.9158 (tm) REVERT: J 232 ASN cc_start: 0.8842 (t0) cc_final: 0.8548 (t0) REVERT: J 233 PHE cc_start: 0.8374 (OUTLIER) cc_final: 0.7254 (m-10) REVERT: J 236 GLU cc_start: 0.6139 (pp20) cc_final: 0.5938 (pp20) REVERT: J 250 LEU cc_start: 0.8916 (OUTLIER) cc_final: 0.8579 (tp) REVERT: J 335 ASP cc_start: 0.7733 (t0) cc_final: 0.7232 (t0) REVERT: J 358 ASN cc_start: 0.8153 (OUTLIER) cc_final: 0.7641 (p0) REVERT: J 476 ASN cc_start: 0.8756 (m-40) cc_final: 0.8451 (m-40) REVERT: K 125 LYS cc_start: 0.8617 (mmtp) cc_final: 0.8329 (mptt) REVERT: K 129 ILE cc_start: 0.8733 (pp) cc_final: 0.8223 (mm) REVERT: K 149 GLU cc_start: 0.8142 (OUTLIER) cc_final: 0.7591 (pt0) REVERT: K 157 GLU cc_start: 0.7572 (mp0) cc_final: 0.7133 (mp0) REVERT: K 169 GLN cc_start: 0.6703 (mp10) cc_final: 0.5524 (mp10) REVERT: K 182 LEU cc_start: 0.9389 (tt) cc_final: 0.9119 (tp) REVERT: K 200 GLN cc_start: 0.9207 (OUTLIER) cc_final: 0.8331 (tm-30) REVERT: K 232 ASN cc_start: 0.8750 (t0) cc_final: 0.8444 (t0) REVERT: K 257 ARG cc_start: 0.8763 (OUTLIER) cc_final: 0.8331 (ptt180) REVERT: K 283 LEU cc_start: 0.8848 (OUTLIER) cc_final: 0.8585 (mp) REVERT: K 309 LEU cc_start: 0.8872 (OUTLIER) cc_final: 0.8620 (tm) REVERT: K 312 LYS cc_start: 0.8512 (ttmt) cc_final: 0.8094 (ttpt) REVERT: K 335 ASP cc_start: 0.7824 (t0) cc_final: 0.7249 (t0) REVERT: K 342 ASN cc_start: 0.9200 (t0) cc_final: 0.8745 (t0) REVERT: K 547 HIS cc_start: 0.8548 (m-70) cc_final: 0.8282 (m90) REVERT: L 44 ARG cc_start: 0.7758 (mmm-85) cc_final: 0.7554 (ttm-80) REVERT: L 125 LYS cc_start: 0.9022 (tppt) cc_final: 0.8486 (tppp) REVERT: L 129 ILE cc_start: 0.9066 (pp) cc_final: 0.8596 (mm) REVERT: L 158 LEU cc_start: 0.8839 (tp) cc_final: 0.8631 (tp) REVERT: L 171 ARG cc_start: 0.8219 (ttm-80) cc_final: 0.7543 (tmm-80) REVERT: L 200 GLN cc_start: 0.9124 (OUTLIER) cc_final: 0.8620 (tm-30) REVERT: L 277 GLN cc_start: 0.8462 (tp40) cc_final: 0.8162 (tp40) REVERT: L 283 LEU cc_start: 0.8823 (OUTLIER) cc_final: 0.8550 (mp) REVERT: L 342 ASN cc_start: 0.8990 (t0) cc_final: 0.8590 (t0) REVERT: L 491 GLU cc_start: 0.8091 (mp0) cc_final: 0.7480 (mp0) REVERT: M 42 MET cc_start: 0.8376 (pmm) cc_final: 0.7972 (pmm) REVERT: M 102 LEU cc_start: 0.8587 (OUTLIER) cc_final: 0.8277 (tp) REVERT: M 104 LEU cc_start: 0.7409 (OUTLIER) cc_final: 0.7134 (tt) REVERT: M 131 THR cc_start: 0.8970 (OUTLIER) cc_final: 0.8687 (m) REVERT: M 145 ASN cc_start: 0.8361 (p0) cc_final: 0.8074 (p0) REVERT: M 157 GLU cc_start: 0.7597 (mp0) cc_final: 0.7189 (mp0) REVERT: M 171 ARG cc_start: 0.8096 (ttm-80) cc_final: 0.7754 (ttp80) REVERT: M 180 LEU cc_start: 0.9005 (OUTLIER) cc_final: 0.8722 (tm) REVERT: M 183 ASN cc_start: 0.8432 (t0) cc_final: 0.8228 (t0) REVERT: M 232 ASN cc_start: 0.8916 (t0) cc_final: 0.8677 (t0) REVERT: M 233 PHE cc_start: 0.8339 (OUTLIER) cc_final: 0.8128 (m-10) REVERT: M 312 LYS cc_start: 0.8358 (ttmt) cc_final: 0.7958 (ttpp) REVERT: M 325 TYR cc_start: 0.8887 (m-80) cc_final: 0.8560 (m-80) REVERT: M 383 LEU cc_start: 0.6199 (OUTLIER) cc_final: 0.5936 (tt) REVERT: M 442 GLU cc_start: 0.6365 (tm-30) cc_final: 0.5830 (tm-30) REVERT: M 547 HIS cc_start: 0.8202 (m-70) cc_final: 0.7902 (m90) REVERT: M 566 PHE cc_start: 0.8070 (m-80) cc_final: 0.7862 (m-80) REVERT: N 127 GLN cc_start: 0.8250 (OUTLIER) cc_final: 0.7792 (mm110) REVERT: N 158 LEU cc_start: 0.8930 (tp) cc_final: 0.8697 (tp) REVERT: N 171 ARG cc_start: 0.7899 (ttp80) cc_final: 0.7662 (tmm-80) REVERT: N 172 MET cc_start: 0.8341 (tpp) cc_final: 0.8012 (tpt) REVERT: N 180 LEU cc_start: 0.9174 (OUTLIER) cc_final: 0.8823 (tm) REVERT: N 183 ASN cc_start: 0.8346 (OUTLIER) cc_final: 0.7945 (t0) REVERT: N 207 SER cc_start: 0.8899 (p) cc_final: 0.8513 (t) REVERT: N 232 ASN cc_start: 0.8704 (t0) cc_final: 0.8437 (t0) REVERT: N 233 PHE cc_start: 0.8499 (OUTLIER) cc_final: 0.7610 (m-10) REVERT: N 250 LEU cc_start: 0.9035 (OUTLIER) cc_final: 0.8704 (tp) REVERT: N 333 CYS cc_start: 0.6038 (t) cc_final: 0.5497 (t) REVERT: N 335 ASP cc_start: 0.7670 (t0) cc_final: 0.6966 (t0) REVERT: N 358 ASN cc_start: 0.8175 (OUTLIER) cc_final: 0.7715 (p0) REVERT: O 40 VAL cc_start: 0.9350 (m) cc_final: 0.9079 (p) REVERT: O 42 MET cc_start: 0.8067 (pmm) cc_final: 0.7733 (pmm) REVERT: O 44 ARG cc_start: 0.8141 (mmm160) cc_final: 0.7837 (ttm-80) REVERT: O 148 LEU cc_start: 0.8670 (tp) cc_final: 0.8275 (mp) REVERT: O 157 GLU cc_start: 0.7717 (mp0) cc_final: 0.7231 (mp0) REVERT: O 172 MET cc_start: 0.8942 (tpt) cc_final: 0.8567 (tpt) REVERT: O 232 ASN cc_start: 0.8782 (t0) cc_final: 0.8457 (t0) REVERT: O 283 LEU cc_start: 0.8527 (OUTLIER) cc_final: 0.8257 (mt) REVERT: O 312 LYS cc_start: 0.8424 (ttmt) cc_final: 0.8078 (tttt) REVERT: O 335 ASP cc_start: 0.7676 (t0) cc_final: 0.7235 (t0) REVERT: O 358 ASN cc_start: 0.8597 (OUTLIER) cc_final: 0.7969 (p0) REVERT: P 115 GLU cc_start: 0.7821 (tm-30) cc_final: 0.7482 (tm-30) REVERT: P 121 THR cc_start: 0.9378 (t) cc_final: 0.9022 (p) REVERT: P 144 ILE cc_start: 0.8383 (OUTLIER) cc_final: 0.7980 (pt) REVERT: P 148 LEU cc_start: 0.8602 (OUTLIER) cc_final: 0.8362 (mp) REVERT: P 149 GLU cc_start: 0.8456 (OUTLIER) cc_final: 0.8157 (pt0) REVERT: P 183 ASN cc_start: 0.8373 (m-40) cc_final: 0.7876 (t0) REVERT: P 200 GLN cc_start: 0.9165 (OUTLIER) cc_final: 0.8716 (tm-30) REVERT: P 232 ASN cc_start: 0.8878 (t0) cc_final: 0.8600 (t0) REVERT: P 233 PHE cc_start: 0.8408 (OUTLIER) cc_final: 0.7955 (m-10) REVERT: P 283 LEU cc_start: 0.8679 (OUTLIER) cc_final: 0.8358 (mp) REVERT: P 298 ASN cc_start: 0.8497 (OUTLIER) cc_final: 0.8285 (t0) REVERT: P 301 MET cc_start: 0.7995 (tpp) cc_final: 0.7652 (tpp) REVERT: P 318 GLU cc_start: 0.8045 (tm-30) cc_final: 0.7610 (tm-30) REVERT: P 342 ASN cc_start: 0.8911 (t0) cc_final: 0.8482 (t0) outliers start: 868 outliers final: 685 residues processed: 2414 average time/residue: 0.5656 time to fit residues: 2430.8745 Evaluate side-chains 2631 residues out of total 7648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 768 poor density : 1863 time to evaluate : 6.001 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 VAL Chi-restraints excluded: chain A residue 37 LEU Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 48 LEU Chi-restraints excluded: chain A residue 49 THR Chi-restraints excluded: chain A residue 57 GLU Chi-restraints excluded: chain A residue 84 LEU Chi-restraints excluded: chain A residue 95 SER Chi-restraints excluded: chain A residue 102 LEU Chi-restraints excluded: chain A residue 104 LEU Chi-restraints excluded: chain A residue 124 VAL Chi-restraints excluded: chain A residue 129 ILE Chi-restraints excluded: chain A residue 133 VAL Chi-restraints excluded: chain A residue 142 VAL Chi-restraints excluded: chain A residue 148 LEU Chi-restraints excluded: chain A residue 149 GLU Chi-restraints excluded: chain A residue 151 SER Chi-restraints excluded: chain A residue 163 ASP Chi-restraints excluded: chain A residue 165 LEU Chi-restraints excluded: chain A residue 180 LEU Chi-restraints excluded: chain A residue 189 THR Chi-restraints excluded: chain A residue 190 THR Chi-restraints excluded: chain A residue 230 THR Chi-restraints excluded: chain A residue 233 PHE Chi-restraints excluded: chain A residue 244 VAL Chi-restraints excluded: chain A residue 246 THR Chi-restraints excluded: chain A residue 257 ARG Chi-restraints excluded: chain A residue 258 VAL Chi-restraints excluded: chain A residue 270 ILE Chi-restraints excluded: chain A residue 271 THR Chi-restraints excluded: chain A residue 280 THR Chi-restraints excluded: chain A residue 284 VAL Chi-restraints excluded: chain A residue 309 LEU Chi-restraints excluded: chain A residue 317 VAL Chi-restraints excluded: chain A residue 329 THR Chi-restraints excluded: chain A residue 336 LEU Chi-restraints excluded: chain A residue 347 THR Chi-restraints excluded: chain A residue 358 ASN Chi-restraints excluded: chain A residue 378 LEU Chi-restraints excluded: chain A residue 380 CYS Chi-restraints excluded: chain A residue 405 LEU Chi-restraints excluded: chain A residue 490 PHE Chi-restraints excluded: chain A residue 495 VAL Chi-restraints excluded: chain A residue 497 VAL Chi-restraints excluded: chain A residue 516 SER Chi-restraints excluded: chain A residue 517 CYS Chi-restraints excluded: chain A residue 557 VAL Chi-restraints excluded: chain A residue 558 SER Chi-restraints excluded: chain A residue 561 VAL Chi-restraints excluded: chain A residue 570 SER Chi-restraints excluded: chain A residue 584 LEU Chi-restraints excluded: chain B residue 17 CYS Chi-restraints excluded: chain B residue 23 LEU Chi-restraints excluded: chain B residue 45 VAL Chi-restraints excluded: chain B residue 48 LEU Chi-restraints excluded: chain B residue 49 THR Chi-restraints excluded: chain B residue 57 GLU Chi-restraints excluded: chain B residue 78 GLU Chi-restraints excluded: chain B residue 79 MET Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 94 THR Chi-restraints excluded: chain B residue 95 SER Chi-restraints excluded: chain B residue 97 SER Chi-restraints excluded: chain B residue 122 LEU Chi-restraints excluded: chain B residue 124 VAL Chi-restraints excluded: chain B residue 126 ASP Chi-restraints excluded: chain B residue 130 THR Chi-restraints excluded: chain B residue 142 VAL Chi-restraints excluded: chain B residue 145 ASN Chi-restraints excluded: chain B residue 148 LEU Chi-restraints excluded: chain B residue 149 GLU Chi-restraints excluded: chain B residue 163 ASP Chi-restraints excluded: chain B residue 180 LEU Chi-restraints excluded: chain B residue 186 THR Chi-restraints excluded: chain B residue 190 THR Chi-restraints excluded: chain B residue 209 LEU Chi-restraints excluded: chain B residue 222 SER Chi-restraints excluded: chain B residue 229 ASN Chi-restraints excluded: chain B residue 233 PHE Chi-restraints excluded: chain B residue 244 VAL Chi-restraints excluded: chain B residue 246 THR Chi-restraints excluded: chain B residue 250 LEU Chi-restraints excluded: chain B residue 258 VAL Chi-restraints excluded: chain B residue 261 ILE Chi-restraints excluded: chain B residue 270 ILE Chi-restraints excluded: chain B residue 271 THR Chi-restraints excluded: chain B residue 280 THR Chi-restraints excluded: chain B residue 284 VAL Chi-restraints excluded: chain B residue 309 LEU Chi-restraints excluded: chain B residue 313 VAL Chi-restraints excluded: chain B residue 317 VAL Chi-restraints excluded: chain B residue 327 PHE Chi-restraints excluded: chain B residue 329 THR Chi-restraints excluded: chain B residue 347 THR Chi-restraints excluded: chain B residue 358 ASN Chi-restraints excluded: chain B residue 378 LEU Chi-restraints excluded: chain B residue 380 CYS Chi-restraints excluded: chain B residue 405 LEU Chi-restraints excluded: chain B residue 490 PHE Chi-restraints excluded: chain B residue 495 VAL Chi-restraints excluded: chain B residue 551 ILE Chi-restraints excluded: chain B residue 557 VAL Chi-restraints excluded: chain B residue 584 LEU Chi-restraints excluded: chain C residue 28 VAL Chi-restraints excluded: chain C residue 45 VAL Chi-restraints excluded: chain C residue 48 LEU Chi-restraints excluded: chain C residue 49 THR Chi-restraints excluded: chain C residue 69 THR Chi-restraints excluded: chain C residue 102 LEU Chi-restraints excluded: chain C residue 113 SER Chi-restraints excluded: chain C residue 123 GLN Chi-restraints excluded: chain C residue 124 VAL Chi-restraints excluded: chain C residue 130 THR Chi-restraints excluded: chain C residue 133 VAL Chi-restraints excluded: chain C residue 142 VAL Chi-restraints excluded: chain C residue 144 ILE Chi-restraints excluded: chain C residue 145 ASN Chi-restraints excluded: chain C residue 163 ASP Chi-restraints excluded: chain C residue 186 THR Chi-restraints excluded: chain C residue 189 THR Chi-restraints excluded: chain C residue 190 THR Chi-restraints excluded: chain C residue 193 ASP Chi-restraints excluded: chain C residue 199 ILE Chi-restraints excluded: chain C residue 230 THR Chi-restraints excluded: chain C residue 246 THR Chi-restraints excluded: chain C residue 250 LEU Chi-restraints excluded: chain C residue 258 VAL Chi-restraints excluded: chain C residue 289 SER Chi-restraints excluded: chain C residue 297 ILE Chi-restraints excluded: chain C residue 309 LEU Chi-restraints excluded: chain C residue 313 VAL Chi-restraints excluded: chain C residue 317 VAL Chi-restraints excluded: chain C residue 327 PHE Chi-restraints excluded: chain C residue 336 LEU Chi-restraints excluded: chain C residue 347 THR Chi-restraints excluded: chain C residue 358 ASN Chi-restraints excluded: chain C residue 364 VAL Chi-restraints excluded: chain C residue 378 LEU Chi-restraints excluded: chain C residue 380 CYS Chi-restraints excluded: chain C residue 390 THR Chi-restraints excluded: chain C residue 405 LEU Chi-restraints excluded: chain C residue 490 PHE Chi-restraints excluded: chain C residue 495 VAL Chi-restraints excluded: chain C residue 497 VAL Chi-restraints excluded: chain C residue 545 SER Chi-restraints excluded: chain C residue 551 ILE Chi-restraints excluded: chain C residue 558 SER Chi-restraints excluded: chain C residue 561 VAL Chi-restraints excluded: chain C residue 585 MET Chi-restraints excluded: chain D residue 28 VAL Chi-restraints excluded: chain D residue 45 VAL Chi-restraints excluded: chain D residue 48 LEU Chi-restraints excluded: chain D residue 57 GLU Chi-restraints excluded: chain D residue 69 THR Chi-restraints excluded: chain D residue 84 LEU Chi-restraints excluded: chain D residue 95 SER Chi-restraints excluded: chain D residue 102 LEU Chi-restraints excluded: chain D residue 113 SER Chi-restraints excluded: chain D residue 122 LEU Chi-restraints excluded: chain D residue 124 VAL Chi-restraints excluded: chain D residue 130 THR Chi-restraints excluded: chain D residue 133 VAL Chi-restraints excluded: chain D residue 142 VAL Chi-restraints excluded: chain D residue 150 LEU Chi-restraints excluded: chain D residue 151 SER Chi-restraints excluded: chain D residue 169 GLN Chi-restraints excluded: chain D residue 190 THR Chi-restraints excluded: chain D residue 191 SER Chi-restraints excluded: chain D residue 199 ILE Chi-restraints excluded: chain D residue 209 LEU Chi-restraints excluded: chain D residue 222 SER Chi-restraints excluded: chain D residue 230 THR Chi-restraints excluded: chain D residue 233 PHE Chi-restraints excluded: chain D residue 244 VAL Chi-restraints excluded: chain D residue 246 THR Chi-restraints excluded: chain D residue 257 ARG Chi-restraints excluded: chain D residue 270 ILE Chi-restraints excluded: chain D residue 271 THR Chi-restraints excluded: chain D residue 280 THR Chi-restraints excluded: chain D residue 283 LEU Chi-restraints excluded: chain D residue 289 SER Chi-restraints excluded: chain D residue 305 LEU Chi-restraints excluded: chain D residue 309 LEU Chi-restraints excluded: chain D residue 313 VAL Chi-restraints excluded: chain D residue 317 VAL Chi-restraints excluded: chain D residue 327 PHE Chi-restraints excluded: chain D residue 329 THR Chi-restraints excluded: chain D residue 336 LEU Chi-restraints excluded: chain D residue 347 THR Chi-restraints excluded: chain D residue 353 GLU Chi-restraints excluded: chain D residue 358 ASN Chi-restraints excluded: chain D residue 364 VAL Chi-restraints excluded: chain D residue 380 CYS Chi-restraints excluded: chain D residue 390 THR Chi-restraints excluded: chain D residue 405 LEU Chi-restraints excluded: chain D residue 490 PHE Chi-restraints excluded: chain D residue 495 VAL Chi-restraints excluded: chain D residue 497 VAL Chi-restraints excluded: chain D residue 540 CYS Chi-restraints excluded: chain D residue 551 ILE Chi-restraints excluded: chain D residue 561 VAL Chi-restraints excluded: chain D residue 563 SER Chi-restraints excluded: chain D residue 570 SER Chi-restraints excluded: chain D residue 584 LEU Chi-restraints excluded: chain D residue 585 MET Chi-restraints excluded: chain E residue 28 VAL Chi-restraints excluded: chain E residue 45 VAL Chi-restraints excluded: chain E residue 48 LEU Chi-restraints excluded: chain E residue 57 GLU Chi-restraints excluded: chain E residue 69 THR Chi-restraints excluded: chain E residue 113 SER Chi-restraints excluded: chain E residue 124 VAL Chi-restraints excluded: chain E residue 129 ILE Chi-restraints excluded: chain E residue 131 THR Chi-restraints excluded: chain E residue 133 VAL Chi-restraints excluded: chain E residue 142 VAL Chi-restraints excluded: chain E residue 145 ASN Chi-restraints excluded: chain E residue 148 LEU Chi-restraints excluded: chain E residue 180 LEU Chi-restraints excluded: chain E residue 186 THR Chi-restraints excluded: chain E residue 193 ASP Chi-restraints excluded: chain E residue 200 GLN Chi-restraints excluded: chain E residue 230 THR Chi-restraints excluded: chain E residue 233 PHE Chi-restraints excluded: chain E residue 246 THR Chi-restraints excluded: chain E residue 257 ARG Chi-restraints excluded: chain E residue 270 ILE Chi-restraints excluded: chain E residue 271 THR Chi-restraints excluded: chain E residue 280 THR Chi-restraints excluded: chain E residue 284 VAL Chi-restraints excluded: chain E residue 287 ASP Chi-restraints excluded: chain E residue 289 SER Chi-restraints excluded: chain E residue 297 ILE Chi-restraints excluded: chain E residue 309 LEU Chi-restraints excluded: chain E residue 317 VAL Chi-restraints excluded: chain E residue 336 LEU Chi-restraints excluded: chain E residue 347 THR Chi-restraints excluded: chain E residue 351 SER Chi-restraints excluded: chain E residue 378 LEU Chi-restraints excluded: chain E residue 380 CYS Chi-restraints excluded: chain E residue 405 LEU Chi-restraints excluded: chain E residue 490 PHE Chi-restraints excluded: chain E residue 495 VAL Chi-restraints excluded: chain E residue 497 VAL Chi-restraints excluded: chain E residue 561 VAL Chi-restraints excluded: chain E residue 570 SER Chi-restraints excluded: chain E residue 584 LEU Chi-restraints excluded: chain E residue 585 MET Chi-restraints excluded: chain F residue 17 CYS Chi-restraints excluded: chain F residue 48 LEU Chi-restraints excluded: chain F residue 57 GLU Chi-restraints excluded: chain F residue 70 ILE Chi-restraints excluded: chain F residue 84 LEU Chi-restraints excluded: chain F residue 94 THR Chi-restraints excluded: chain F residue 95 SER Chi-restraints excluded: chain F residue 113 SER Chi-restraints excluded: chain F residue 124 VAL Chi-restraints excluded: chain F residue 130 THR Chi-restraints excluded: chain F residue 133 VAL Chi-restraints excluded: chain F residue 142 VAL Chi-restraints excluded: chain F residue 148 LEU Chi-restraints excluded: chain F residue 149 GLU Chi-restraints excluded: chain F residue 151 SER Chi-restraints excluded: chain F residue 180 LEU Chi-restraints excluded: chain F residue 186 THR Chi-restraints excluded: chain F residue 189 THR Chi-restraints excluded: chain F residue 190 THR Chi-restraints excluded: chain F residue 192 VAL Chi-restraints excluded: chain F residue 193 ASP Chi-restraints excluded: chain F residue 200 GLN Chi-restraints excluded: chain F residue 209 LEU Chi-restraints excluded: chain F residue 230 THR Chi-restraints excluded: chain F residue 233 PHE Chi-restraints excluded: chain F residue 244 VAL Chi-restraints excluded: chain F residue 246 THR Chi-restraints excluded: chain F residue 261 ILE Chi-restraints excluded: chain F residue 270 ILE Chi-restraints excluded: chain F residue 271 THR Chi-restraints excluded: chain F residue 297 ILE Chi-restraints excluded: chain F residue 309 LEU Chi-restraints excluded: chain F residue 313 VAL Chi-restraints excluded: chain F residue 317 VAL Chi-restraints excluded: chain F residue 327 PHE Chi-restraints excluded: chain F residue 347 THR Chi-restraints excluded: chain F residue 358 ASN Chi-restraints excluded: chain F residue 378 LEU Chi-restraints excluded: chain F residue 380 CYS Chi-restraints excluded: chain F residue 479 SER Chi-restraints excluded: chain F residue 490 PHE Chi-restraints excluded: chain F residue 497 VAL Chi-restraints excluded: chain F residue 537 LEU Chi-restraints excluded: chain F residue 551 ILE Chi-restraints excluded: chain F residue 557 VAL Chi-restraints excluded: chain G residue 28 VAL Chi-restraints excluded: chain G residue 42 MET Chi-restraints excluded: chain G residue 45 VAL Chi-restraints excluded: chain G residue 47 GLU Chi-restraints excluded: chain G residue 69 THR Chi-restraints excluded: chain G residue 102 LEU Chi-restraints excluded: chain G residue 113 SER Chi-restraints excluded: chain G residue 123 GLN Chi-restraints excluded: chain G residue 124 VAL Chi-restraints excluded: chain G residue 130 THR Chi-restraints excluded: chain G residue 133 VAL Chi-restraints excluded: chain G residue 142 VAL Chi-restraints excluded: chain G residue 144 ILE Chi-restraints excluded: chain G residue 145 ASN Chi-restraints excluded: chain G residue 163 ASP Chi-restraints excluded: chain G residue 189 THR Chi-restraints excluded: chain G residue 190 THR Chi-restraints excluded: chain G residue 193 ASP Chi-restraints excluded: chain G residue 199 ILE Chi-restraints excluded: chain G residue 200 GLN Chi-restraints excluded: chain G residue 209 LEU Chi-restraints excluded: chain G residue 230 THR Chi-restraints excluded: chain G residue 246 THR Chi-restraints excluded: chain G residue 250 LEU Chi-restraints excluded: chain G residue 257 ARG Chi-restraints excluded: chain G residue 289 SER Chi-restraints excluded: chain G residue 297 ILE Chi-restraints excluded: chain G residue 305 LEU Chi-restraints excluded: chain G residue 309 LEU Chi-restraints excluded: chain G residue 317 VAL Chi-restraints excluded: chain G residue 336 LEU Chi-restraints excluded: chain G residue 347 THR Chi-restraints excluded: chain G residue 358 ASN Chi-restraints excluded: chain G residue 364 VAL Chi-restraints excluded: chain G residue 378 LEU Chi-restraints excluded: chain G residue 380 CYS Chi-restraints excluded: chain G residue 390 THR Chi-restraints excluded: chain G residue 405 LEU Chi-restraints excluded: chain G residue 490 PHE Chi-restraints excluded: chain G residue 497 VAL Chi-restraints excluded: chain G residue 551 ILE Chi-restraints excluded: chain G residue 558 SER Chi-restraints excluded: chain G residue 561 VAL Chi-restraints excluded: chain G residue 563 SER Chi-restraints excluded: chain H residue 28 VAL Chi-restraints excluded: chain H residue 40 VAL Chi-restraints excluded: chain H residue 48 LEU Chi-restraints excluded: chain H residue 56 THR Chi-restraints excluded: chain H residue 69 THR Chi-restraints excluded: chain H residue 84 LEU Chi-restraints excluded: chain H residue 102 LEU Chi-restraints excluded: chain H residue 122 LEU Chi-restraints excluded: chain H residue 124 VAL Chi-restraints excluded: chain H residue 129 ILE Chi-restraints excluded: chain H residue 130 THR Chi-restraints excluded: chain H residue 133 VAL Chi-restraints excluded: chain H residue 142 VAL Chi-restraints excluded: chain H residue 148 LEU Chi-restraints excluded: chain H residue 151 SER Chi-restraints excluded: chain H residue 163 ASP Chi-restraints excluded: chain H residue 182 LEU Chi-restraints excluded: chain H residue 189 THR Chi-restraints excluded: chain H residue 190 THR Chi-restraints excluded: chain H residue 199 ILE Chi-restraints excluded: chain H residue 200 GLN Chi-restraints excluded: chain H residue 217 SER Chi-restraints excluded: chain H residue 222 SER Chi-restraints excluded: chain H residue 230 THR Chi-restraints excluded: chain H residue 233 PHE Chi-restraints excluded: chain H residue 244 VAL Chi-restraints excluded: chain H residue 246 THR Chi-restraints excluded: chain H residue 257 ARG Chi-restraints excluded: chain H residue 270 ILE Chi-restraints excluded: chain H residue 279 ILE Chi-restraints excluded: chain H residue 283 LEU Chi-restraints excluded: chain H residue 284 VAL Chi-restraints excluded: chain H residue 289 SER Chi-restraints excluded: chain H residue 317 VAL Chi-restraints excluded: chain H residue 327 PHE Chi-restraints excluded: chain H residue 336 LEU Chi-restraints excluded: chain H residue 347 THR Chi-restraints excluded: chain H residue 364 VAL Chi-restraints excluded: chain H residue 378 LEU Chi-restraints excluded: chain H residue 380 CYS Chi-restraints excluded: chain H residue 383 LEU Chi-restraints excluded: chain H residue 390 THR Chi-restraints excluded: chain H residue 405 LEU Chi-restraints excluded: chain H residue 489 LEU Chi-restraints excluded: chain H residue 490 PHE Chi-restraints excluded: chain H residue 497 VAL Chi-restraints excluded: chain H residue 517 CYS Chi-restraints excluded: chain H residue 550 LEU Chi-restraints excluded: chain H residue 551 ILE Chi-restraints excluded: chain H residue 557 VAL Chi-restraints excluded: chain H residue 561 VAL Chi-restraints excluded: chain H residue 563 SER Chi-restraints excluded: chain H residue 585 MET Chi-restraints excluded: chain I residue 28 VAL Chi-restraints excluded: chain I residue 37 LEU Chi-restraints excluded: chain I residue 45 VAL Chi-restraints excluded: chain I residue 47 GLU Chi-restraints excluded: chain I residue 57 GLU Chi-restraints excluded: chain I residue 78 GLU Chi-restraints excluded: chain I residue 84 LEU Chi-restraints excluded: chain I residue 104 LEU Chi-restraints excluded: chain I residue 124 VAL Chi-restraints excluded: chain I residue 131 THR Chi-restraints excluded: chain I residue 133 VAL Chi-restraints excluded: chain I residue 142 VAL Chi-restraints excluded: chain I residue 145 ASN Chi-restraints excluded: chain I residue 148 LEU Chi-restraints excluded: chain I residue 151 SER Chi-restraints excluded: chain I residue 163 ASP Chi-restraints excluded: chain I residue 180 LEU Chi-restraints excluded: chain I residue 193 ASP Chi-restraints excluded: chain I residue 200 GLN Chi-restraints excluded: chain I residue 230 THR Chi-restraints excluded: chain I residue 233 PHE Chi-restraints excluded: chain I residue 246 THR Chi-restraints excluded: chain I residue 270 ILE Chi-restraints excluded: chain I residue 271 THR Chi-restraints excluded: chain I residue 280 THR Chi-restraints excluded: chain I residue 289 SER Chi-restraints excluded: chain I residue 309 LEU Chi-restraints excluded: chain I residue 317 VAL Chi-restraints excluded: chain I residue 336 LEU Chi-restraints excluded: chain I residue 347 THR Chi-restraints excluded: chain I residue 358 ASN Chi-restraints excluded: chain I residue 364 VAL Chi-restraints excluded: chain I residue 378 LEU Chi-restraints excluded: chain I residue 380 CYS Chi-restraints excluded: chain I residue 383 LEU Chi-restraints excluded: chain I residue 405 LEU Chi-restraints excluded: chain I residue 490 PHE Chi-restraints excluded: chain I residue 495 VAL Chi-restraints excluded: chain I residue 497 VAL Chi-restraints excluded: chain I residue 540 CYS Chi-restraints excluded: chain I residue 546 GLN Chi-restraints excluded: chain I residue 563 SER Chi-restraints excluded: chain I residue 585 MET Chi-restraints excluded: chain J residue 17 CYS Chi-restraints excluded: chain J residue 40 VAL Chi-restraints excluded: chain J residue 45 VAL Chi-restraints excluded: chain J residue 48 LEU Chi-restraints excluded: chain J residue 57 GLU Chi-restraints excluded: chain J residue 70 ILE Chi-restraints excluded: chain J residue 84 LEU Chi-restraints excluded: chain J residue 94 THR Chi-restraints excluded: chain J residue 95 SER Chi-restraints excluded: chain J residue 113 SER Chi-restraints excluded: chain J residue 124 VAL Chi-restraints excluded: chain J residue 126 ASP Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 133 VAL Chi-restraints excluded: chain J residue 142 VAL Chi-restraints excluded: chain J residue 150 LEU Chi-restraints excluded: chain J residue 163 ASP Chi-restraints excluded: chain J residue 180 LEU Chi-restraints excluded: chain J residue 186 THR Chi-restraints excluded: chain J residue 189 THR Chi-restraints excluded: chain J residue 190 THR Chi-restraints excluded: chain J residue 193 ASP Chi-restraints excluded: chain J residue 200 GLN Chi-restraints excluded: chain J residue 209 LEU Chi-restraints excluded: chain J residue 219 VAL Chi-restraints excluded: chain J residue 222 SER Chi-restraints excluded: chain J residue 230 THR Chi-restraints excluded: chain J residue 233 PHE Chi-restraints excluded: chain J residue 244 VAL Chi-restraints excluded: chain J residue 246 THR Chi-restraints excluded: chain J residue 250 LEU Chi-restraints excluded: chain J residue 258 VAL Chi-restraints excluded: chain J residue 270 ILE Chi-restraints excluded: chain J residue 271 THR Chi-restraints excluded: chain J residue 284 VAL Chi-restraints excluded: chain J residue 309 LEU Chi-restraints excluded: chain J residue 317 VAL Chi-restraints excluded: chain J residue 321 VAL Chi-restraints excluded: chain J residue 347 THR Chi-restraints excluded: chain J residue 358 ASN Chi-restraints excluded: chain J residue 364 VAL Chi-restraints excluded: chain J residue 378 LEU Chi-restraints excluded: chain J residue 380 CYS Chi-restraints excluded: chain J residue 405 LEU Chi-restraints excluded: chain J residue 435 VAL Chi-restraints excluded: chain J residue 490 PHE Chi-restraints excluded: chain J residue 495 VAL Chi-restraints excluded: chain J residue 497 VAL Chi-restraints excluded: chain J residue 517 CYS Chi-restraints excluded: chain J residue 537 LEU Chi-restraints excluded: chain J residue 551 ILE Chi-restraints excluded: chain J residue 557 VAL Chi-restraints excluded: chain J residue 584 LEU Chi-restraints excluded: chain K residue 28 VAL Chi-restraints excluded: chain K residue 45 VAL Chi-restraints excluded: chain K residue 48 LEU Chi-restraints excluded: chain K residue 49 THR Chi-restraints excluded: chain K residue 58 ASP Chi-restraints excluded: chain K residue 69 THR Chi-restraints excluded: chain K residue 102 LEU Chi-restraints excluded: chain K residue 113 SER Chi-restraints excluded: chain K residue 124 VAL Chi-restraints excluded: chain K residue 130 THR Chi-restraints excluded: chain K residue 133 VAL Chi-restraints excluded: chain K residue 142 VAL Chi-restraints excluded: chain K residue 148 LEU Chi-restraints excluded: chain K residue 149 GLU Chi-restraints excluded: chain K residue 189 THR Chi-restraints excluded: chain K residue 190 THR Chi-restraints excluded: chain K residue 191 SER Chi-restraints excluded: chain K residue 193 ASP Chi-restraints excluded: chain K residue 199 ILE Chi-restraints excluded: chain K residue 200 GLN Chi-restraints excluded: chain K residue 202 ASP Chi-restraints excluded: chain K residue 209 LEU Chi-restraints excluded: chain K residue 230 THR Chi-restraints excluded: chain K residue 233 PHE Chi-restraints excluded: chain K residue 244 VAL Chi-restraints excluded: chain K residue 246 THR Chi-restraints excluded: chain K residue 257 ARG Chi-restraints excluded: chain K residue 270 ILE Chi-restraints excluded: chain K residue 283 LEU Chi-restraints excluded: chain K residue 289 SER Chi-restraints excluded: chain K residue 297 ILE Chi-restraints excluded: chain K residue 309 LEU Chi-restraints excluded: chain K residue 317 VAL Chi-restraints excluded: chain K residue 327 PHE Chi-restraints excluded: chain K residue 336 LEU Chi-restraints excluded: chain K residue 347 THR Chi-restraints excluded: chain K residue 364 VAL Chi-restraints excluded: chain K residue 378 LEU Chi-restraints excluded: chain K residue 380 CYS Chi-restraints excluded: chain K residue 390 THR Chi-restraints excluded: chain K residue 405 LEU Chi-restraints excluded: chain K residue 435 VAL Chi-restraints excluded: chain K residue 490 PHE Chi-restraints excluded: chain K residue 493 LEU Chi-restraints excluded: chain K residue 497 VAL Chi-restraints excluded: chain K residue 545 SER Chi-restraints excluded: chain K residue 551 ILE Chi-restraints excluded: chain K residue 563 SER Chi-restraints excluded: chain K residue 585 MET Chi-restraints excluded: chain L residue 28 VAL Chi-restraints excluded: chain L residue 40 VAL Chi-restraints excluded: chain L residue 45 VAL Chi-restraints excluded: chain L residue 47 GLU Chi-restraints excluded: chain L residue 48 LEU Chi-restraints excluded: chain L residue 69 THR Chi-restraints excluded: chain L residue 84 LEU Chi-restraints excluded: chain L residue 95 SER Chi-restraints excluded: chain L residue 97 SER Chi-restraints excluded: chain L residue 102 LEU Chi-restraints excluded: chain L residue 122 LEU Chi-restraints excluded: chain L residue 124 VAL Chi-restraints excluded: chain L residue 130 THR Chi-restraints excluded: chain L residue 133 VAL Chi-restraints excluded: chain L residue 142 VAL Chi-restraints excluded: chain L residue 144 ILE Chi-restraints excluded: chain L residue 163 ASP Chi-restraints excluded: chain L residue 189 THR Chi-restraints excluded: chain L residue 190 THR Chi-restraints excluded: chain L residue 199 ILE Chi-restraints excluded: chain L residue 200 GLN Chi-restraints excluded: chain L residue 209 LEU Chi-restraints excluded: chain L residue 222 SER Chi-restraints excluded: chain L residue 230 THR Chi-restraints excluded: chain L residue 231 VAL Chi-restraints excluded: chain L residue 244 VAL Chi-restraints excluded: chain L residue 246 THR Chi-restraints excluded: chain L residue 258 VAL Chi-restraints excluded: chain L residue 270 ILE Chi-restraints excluded: chain L residue 279 ILE Chi-restraints excluded: chain L residue 283 LEU Chi-restraints excluded: chain L residue 317 VAL Chi-restraints excluded: chain L residue 327 PHE Chi-restraints excluded: chain L residue 336 LEU Chi-restraints excluded: chain L residue 347 THR Chi-restraints excluded: chain L residue 352 CYS Chi-restraints excluded: chain L residue 364 VAL Chi-restraints excluded: chain L residue 378 LEU Chi-restraints excluded: chain L residue 380 CYS Chi-restraints excluded: chain L residue 405 LEU Chi-restraints excluded: chain L residue 435 VAL Chi-restraints excluded: chain L residue 489 LEU Chi-restraints excluded: chain L residue 490 PHE Chi-restraints excluded: chain L residue 497 VAL Chi-restraints excluded: chain L residue 550 LEU Chi-restraints excluded: chain L residue 551 ILE Chi-restraints excluded: chain L residue 561 VAL Chi-restraints excluded: chain L residue 584 LEU Chi-restraints excluded: chain L residue 585 MET Chi-restraints excluded: chain M residue 23 LEU Chi-restraints excluded: chain M residue 28 VAL Chi-restraints excluded: chain M residue 37 LEU Chi-restraints excluded: chain M residue 45 VAL Chi-restraints excluded: chain M residue 57 GLU Chi-restraints excluded: chain M residue 69 THR Chi-restraints excluded: chain M residue 84 LEU Chi-restraints excluded: chain M residue 102 LEU Chi-restraints excluded: chain M residue 104 LEU Chi-restraints excluded: chain M residue 130 THR Chi-restraints excluded: chain M residue 131 THR Chi-restraints excluded: chain M residue 133 VAL Chi-restraints excluded: chain M residue 142 VAL Chi-restraints excluded: chain M residue 151 SER Chi-restraints excluded: chain M residue 163 ASP Chi-restraints excluded: chain M residue 165 LEU Chi-restraints excluded: chain M residue 180 LEU Chi-restraints excluded: chain M residue 189 THR Chi-restraints excluded: chain M residue 193 ASP Chi-restraints excluded: chain M residue 230 THR Chi-restraints excluded: chain M residue 233 PHE Chi-restraints excluded: chain M residue 246 THR Chi-restraints excluded: chain M residue 257 ARG Chi-restraints excluded: chain M residue 270 ILE Chi-restraints excluded: chain M residue 271 THR Chi-restraints excluded: chain M residue 309 LEU Chi-restraints excluded: chain M residue 317 VAL Chi-restraints excluded: chain M residue 328 ASN Chi-restraints excluded: chain M residue 347 THR Chi-restraints excluded: chain M residue 358 ASN Chi-restraints excluded: chain M residue 364 VAL Chi-restraints excluded: chain M residue 378 LEU Chi-restraints excluded: chain M residue 380 CYS Chi-restraints excluded: chain M residue 383 LEU Chi-restraints excluded: chain M residue 405 LEU Chi-restraints excluded: chain M residue 490 PHE Chi-restraints excluded: chain M residue 495 VAL Chi-restraints excluded: chain M residue 497 VAL Chi-restraints excluded: chain M residue 546 GLN Chi-restraints excluded: chain M residue 557 VAL Chi-restraints excluded: chain M residue 558 SER Chi-restraints excluded: chain M residue 561 VAL Chi-restraints excluded: chain M residue 584 LEU Chi-restraints excluded: chain N residue 17 CYS Chi-restraints excluded: chain N residue 45 VAL Chi-restraints excluded: chain N residue 49 THR Chi-restraints excluded: chain N residue 57 GLU Chi-restraints excluded: chain N residue 70 ILE Chi-restraints excluded: chain N residue 84 LEU Chi-restraints excluded: chain N residue 94 THR Chi-restraints excluded: chain N residue 95 SER Chi-restraints excluded: chain N residue 124 VAL Chi-restraints excluded: chain N residue 126 ASP Chi-restraints excluded: chain N residue 127 GLN Chi-restraints excluded: chain N residue 130 THR Chi-restraints excluded: chain N residue 133 VAL Chi-restraints excluded: chain N residue 142 VAL Chi-restraints excluded: chain N residue 145 ASN Chi-restraints excluded: chain N residue 163 ASP Chi-restraints excluded: chain N residue 180 LEU Chi-restraints excluded: chain N residue 183 ASN Chi-restraints excluded: chain N residue 186 THR Chi-restraints excluded: chain N residue 189 THR Chi-restraints excluded: chain N residue 190 THR Chi-restraints excluded: chain N residue 209 LEU Chi-restraints excluded: chain N residue 219 VAL Chi-restraints excluded: chain N residue 222 SER Chi-restraints excluded: chain N residue 230 THR Chi-restraints excluded: chain N residue 233 PHE Chi-restraints excluded: chain N residue 244 VAL Chi-restraints excluded: chain N residue 246 THR Chi-restraints excluded: chain N residue 250 LEU Chi-restraints excluded: chain N residue 258 VAL Chi-restraints excluded: chain N residue 284 VAL Chi-restraints excluded: chain N residue 309 LEU Chi-restraints excluded: chain N residue 317 VAL Chi-restraints excluded: chain N residue 327 PHE Chi-restraints excluded: chain N residue 347 THR Chi-restraints excluded: chain N residue 358 ASN Chi-restraints excluded: chain N residue 378 LEU Chi-restraints excluded: chain N residue 380 CYS Chi-restraints excluded: chain N residue 405 LEU Chi-restraints excluded: chain N residue 490 PHE Chi-restraints excluded: chain N residue 495 VAL Chi-restraints excluded: chain N residue 551 ILE Chi-restraints excluded: chain N residue 557 VAL Chi-restraints excluded: chain O residue 28 VAL Chi-restraints excluded: chain O residue 29 LEU Chi-restraints excluded: chain O residue 45 VAL Chi-restraints excluded: chain O residue 48 LEU Chi-restraints excluded: chain O residue 49 THR Chi-restraints excluded: chain O residue 58 ASP Chi-restraints excluded: chain O residue 69 THR Chi-restraints excluded: chain O residue 102 LEU Chi-restraints excluded: chain O residue 123 GLN Chi-restraints excluded: chain O residue 130 THR Chi-restraints excluded: chain O residue 133 VAL Chi-restraints excluded: chain O residue 142 VAL Chi-restraints excluded: chain O residue 144 ILE Chi-restraints excluded: chain O residue 151 SER Chi-restraints excluded: chain O residue 186 THR Chi-restraints excluded: chain O residue 189 THR Chi-restraints excluded: chain O residue 190 THR Chi-restraints excluded: chain O residue 199 ILE Chi-restraints excluded: chain O residue 200 GLN Chi-restraints excluded: chain O residue 230 THR Chi-restraints excluded: chain O residue 244 VAL Chi-restraints excluded: chain O residue 246 THR Chi-restraints excluded: chain O residue 250 LEU Chi-restraints excluded: chain O residue 270 ILE Chi-restraints excluded: chain O residue 271 THR Chi-restraints excluded: chain O residue 283 LEU Chi-restraints excluded: chain O residue 284 VAL Chi-restraints excluded: chain O residue 289 SER Chi-restraints excluded: chain O residue 305 LEU Chi-restraints excluded: chain O residue 313 VAL Chi-restraints excluded: chain O residue 336 LEU Chi-restraints excluded: chain O residue 338 SER Chi-restraints excluded: chain O residue 347 THR Chi-restraints excluded: chain O residue 358 ASN Chi-restraints excluded: chain O residue 364 VAL Chi-restraints excluded: chain O residue 378 LEU Chi-restraints excluded: chain O residue 380 CYS Chi-restraints excluded: chain O residue 390 THR Chi-restraints excluded: chain O residue 405 LEU Chi-restraints excluded: chain O residue 490 PHE Chi-restraints excluded: chain O residue 495 VAL Chi-restraints excluded: chain O residue 497 VAL Chi-restraints excluded: chain O residue 517 CYS Chi-restraints excluded: chain O residue 558 SER Chi-restraints excluded: chain O residue 561 VAL Chi-restraints excluded: chain P residue 28 VAL Chi-restraints excluded: chain P residue 45 VAL Chi-restraints excluded: chain P residue 48 LEU Chi-restraints excluded: chain P residue 56 THR Chi-restraints excluded: chain P residue 57 GLU Chi-restraints excluded: chain P residue 69 THR Chi-restraints excluded: chain P residue 82 GLU Chi-restraints excluded: chain P residue 95 SER Chi-restraints excluded: chain P residue 102 LEU Chi-restraints excluded: chain P residue 122 LEU Chi-restraints excluded: chain P residue 124 VAL Chi-restraints excluded: chain P residue 130 THR Chi-restraints excluded: chain P residue 133 VAL Chi-restraints excluded: chain P residue 142 VAL Chi-restraints excluded: chain P residue 144 ILE Chi-restraints excluded: chain P residue 145 ASN Chi-restraints excluded: chain P residue 148 LEU Chi-restraints excluded: chain P residue 149 GLU Chi-restraints excluded: chain P residue 151 SER Chi-restraints excluded: chain P residue 199 ILE Chi-restraints excluded: chain P residue 200 GLN Chi-restraints excluded: chain P residue 209 LEU Chi-restraints excluded: chain P residue 215 SER Chi-restraints excluded: chain P residue 222 SER Chi-restraints excluded: chain P residue 230 THR Chi-restraints excluded: chain P residue 233 PHE Chi-restraints excluded: chain P residue 244 VAL Chi-restraints excluded: chain P residue 246 THR Chi-restraints excluded: chain P residue 258 VAL Chi-restraints excluded: chain P residue 270 ILE Chi-restraints excluded: chain P residue 279 ILE Chi-restraints excluded: chain P residue 280 THR Chi-restraints excluded: chain P residue 283 LEU Chi-restraints excluded: chain P residue 284 VAL Chi-restraints excluded: chain P residue 298 ASN Chi-restraints excluded: chain P residue 305 LEU Chi-restraints excluded: chain P residue 309 LEU Chi-restraints excluded: chain P residue 317 VAL Chi-restraints excluded: chain P residue 327 PHE Chi-restraints excluded: chain P residue 329 THR Chi-restraints excluded: chain P residue 336 LEU Chi-restraints excluded: chain P residue 347 THR Chi-restraints excluded: chain P residue 364 VAL Chi-restraints excluded: chain P residue 378 LEU Chi-restraints excluded: chain P residue 380 CYS Chi-restraints excluded: chain P residue 390 THR Chi-restraints excluded: chain P residue 405 LEU Chi-restraints excluded: chain P residue 489 LEU Chi-restraints excluded: chain P residue 490 PHE Chi-restraints excluded: chain P residue 495 VAL Chi-restraints excluded: chain P residue 497 VAL Chi-restraints excluded: chain P residue 509 VAL Chi-restraints excluded: chain P residue 561 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 864 random chunks: chunk 515 optimal weight: 0.7980 chunk 332 optimal weight: 2.9990 chunk 497 optimal weight: 0.9980 chunk 250 optimal weight: 5.9990 chunk 163 optimal weight: 1.9990 chunk 161 optimal weight: 2.9990 chunk 529 optimal weight: 5.9990 chunk 567 optimal weight: 0.7980 chunk 411 optimal weight: 1.9990 chunk 77 optimal weight: 0.6980 chunk 654 optimal weight: 0.9980 overall best weight: 0.8580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 183 ASN ** E 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 36 ASN ** F 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 183 ASN ** G 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 183 ASN ** K 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 36 ASN L 109 ASN L 117 GLN ** L 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 242 GLN ** N 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 183 ASN P 137 ASN ** P 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8065 moved from start: 0.3265 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 69952 Z= 0.202 Angle : 0.718 13.959 94992 Z= 0.350 Chirality : 0.046 0.250 10784 Planarity : 0.004 0.050 12384 Dihedral : 9.078 58.481 10992 Min Nonbonded Distance : 2.159 Molprobity Statistics. All-atom Clashscore : 8.25 Ramachandran Plot: Outliers : 0.00 % Allowed : 12.79 % Favored : 87.21 % Rotamer: Outliers : 9.38 % Allowed : 26.78 % Favored : 63.84 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.14 (0.09), residues: 8576 helix: -0.73 (0.14), residues: 1520 sheet: -2.87 (0.13), residues: 1248 loop : -2.42 (0.08), residues: 5808 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP P 275 HIS 0.002 0.001 HIS F 203 PHE 0.032 0.001 PHE K 515 TYR 0.021 0.001 TYR B 239 ARG 0.014 0.000 ARG J 575 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17152 Ramachandran restraints generated. 8576 Oldfield, 0 Emsley, 8576 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17152 Ramachandran restraints generated. 8576 Oldfield, 0 Emsley, 8576 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2651 residues out of total 7648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 713 poor density : 1938 time to evaluate : 5.820 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 27 GLU cc_start: 0.7448 (pt0) cc_final: 0.7180 (pt0) REVERT: A 44 ARG cc_start: 0.8049 (mmm-85) cc_final: 0.7705 (ttm-80) REVERT: A 48 LEU cc_start: 0.8821 (OUTLIER) cc_final: 0.8477 (pp) REVERT: A 102 LEU cc_start: 0.8518 (OUTLIER) cc_final: 0.8150 (tp) REVERT: A 149 GLU cc_start: 0.8359 (OUTLIER) cc_final: 0.7939 (pt0) REVERT: A 164 ARG cc_start: 0.7301 (mmt90) cc_final: 0.6949 (mmt90) REVERT: A 169 GLN cc_start: 0.6705 (mp10) cc_final: 0.5779 (mp10) REVERT: A 180 LEU cc_start: 0.8962 (OUTLIER) cc_final: 0.8658 (tm) REVERT: A 232 ASN cc_start: 0.8933 (t0) cc_final: 0.8647 (t0) REVERT: A 312 LYS cc_start: 0.8321 (ttmt) cc_final: 0.7901 (tttt) REVERT: A 325 TYR cc_start: 0.8770 (m-80) cc_final: 0.8514 (m-80) REVERT: A 348 ASP cc_start: 0.9107 (t0) cc_final: 0.8866 (t0) REVERT: A 491 GLU cc_start: 0.7340 (mt-10) cc_final: 0.7030 (mp0) REVERT: A 547 HIS cc_start: 0.8319 (m-70) cc_final: 0.8020 (m90) REVERT: B 44 ARG cc_start: 0.7961 (mmm-85) cc_final: 0.7651 (ttm-80) REVERT: B 48 LEU cc_start: 0.8806 (OUTLIER) cc_final: 0.8571 (pp) REVERT: B 157 GLU cc_start: 0.7629 (mp0) cc_final: 0.7031 (mp0) REVERT: B 160 ASP cc_start: 0.7588 (t0) cc_final: 0.7301 (t0) REVERT: B 171 ARG cc_start: 0.7976 (ttm-80) cc_final: 0.7459 (tmm-80) REVERT: B 183 ASN cc_start: 0.8200 (m-40) cc_final: 0.7919 (t0) REVERT: B 229 ASN cc_start: 0.8796 (t0) cc_final: 0.8076 (t0) REVERT: B 233 PHE cc_start: 0.8185 (OUTLIER) cc_final: 0.7394 (m-10) REVERT: B 250 LEU cc_start: 0.8880 (OUTLIER) cc_final: 0.8611 (tp) REVERT: C 157 GLU cc_start: 0.7512 (mp0) cc_final: 0.7023 (mp0) REVERT: C 169 GLN cc_start: 0.6994 (mp10) cc_final: 0.6092 (mp10) REVERT: C 171 ARG cc_start: 0.8060 (ttm-80) cc_final: 0.7590 (tmm-80) REVERT: C 172 MET cc_start: 0.8663 (tpt) cc_final: 0.8399 (tpt) REVERT: C 234 LYS cc_start: 0.8345 (ttmm) cc_final: 0.8113 (ttpp) REVERT: C 309 LEU cc_start: 0.8737 (OUTLIER) cc_final: 0.8400 (tm) REVERT: C 335 ASP cc_start: 0.7825 (t0) cc_final: 0.7284 (t0) REVERT: C 342 ASN cc_start: 0.8889 (t0) cc_final: 0.8607 (t0) REVERT: C 358 ASN cc_start: 0.8456 (p0) cc_final: 0.8120 (p0) REVERT: D 36 ASN cc_start: 0.8437 (t0) cc_final: 0.8005 (t0) REVERT: D 44 ARG cc_start: 0.7858 (mmm160) cc_final: 0.7479 (ttm-80) REVERT: D 79 MET cc_start: 0.7827 (mmm) cc_final: 0.7494 (mpp) REVERT: D 109 ASN cc_start: 0.8716 (t0) cc_final: 0.8277 (t0) REVERT: D 115 GLU cc_start: 0.7696 (tm-30) cc_final: 0.7448 (tm-30) REVERT: D 125 LYS cc_start: 0.9177 (tppt) cc_final: 0.8730 (tppp) REVERT: D 169 GLN cc_start: 0.7418 (OUTLIER) cc_final: 0.7003 (mp10) REVERT: D 171 ARG cc_start: 0.8010 (ttm-80) cc_final: 0.7337 (tmm-80) REVERT: D 183 ASN cc_start: 0.8295 (m-40) cc_final: 0.7744 (t0) REVERT: D 233 PHE cc_start: 0.8292 (OUTLIER) cc_final: 0.7797 (m-10) REVERT: D 283 LEU cc_start: 0.8572 (OUTLIER) cc_final: 0.8277 (mp) REVERT: D 344 GLN cc_start: 0.8870 (tt0) cc_final: 0.8632 (pp30) REVERT: D 405 LEU cc_start: 0.7386 (OUTLIER) cc_final: 0.6732 (mt) REVERT: D 442 GLU cc_start: 0.7640 (tm-30) cc_final: 0.7062 (tm-30) REVERT: E 15 GLN cc_start: 0.8603 (tp40) cc_final: 0.7598 (tp40) REVERT: E 22 LYS cc_start: 0.8489 (mttp) cc_final: 0.8276 (mtmm) REVERT: E 42 MET cc_start: 0.8571 (pmm) cc_final: 0.8347 (pmm) REVERT: E 48 LEU cc_start: 0.8964 (OUTLIER) cc_final: 0.8638 (pp) REVERT: E 79 MET cc_start: 0.7911 (mmm) cc_final: 0.7681 (mpp) REVERT: E 148 LEU cc_start: 0.8723 (OUTLIER) cc_final: 0.8257 (mp) REVERT: E 157 GLU cc_start: 0.7532 (mp0) cc_final: 0.7069 (mp0) REVERT: E 171 ARG cc_start: 0.8099 (ttm-80) cc_final: 0.7866 (ttp80) REVERT: E 172 MET cc_start: 0.7750 (OUTLIER) cc_final: 0.7432 (tmm) REVERT: E 180 LEU cc_start: 0.8885 (OUTLIER) cc_final: 0.8584 (tm) REVERT: E 193 ASP cc_start: 0.7985 (OUTLIER) cc_final: 0.7317 (p0) REVERT: E 200 GLN cc_start: 0.9185 (OUTLIER) cc_final: 0.8564 (tm-30) REVERT: E 217 SER cc_start: 0.8926 (m) cc_final: 0.8704 (p) REVERT: E 232 ASN cc_start: 0.8937 (t0) cc_final: 0.8615 (t0) REVERT: E 287 ASP cc_start: 0.7365 (OUTLIER) cc_final: 0.7021 (p0) REVERT: E 301 MET cc_start: 0.7598 (tpp) cc_final: 0.7061 (tpp) REVERT: E 335 ASP cc_start: 0.7848 (t0) cc_final: 0.7224 (t0) REVERT: E 547 HIS cc_start: 0.8081 (m-70) cc_final: 0.7810 (m90) REVERT: F 48 LEU cc_start: 0.8926 (OUTLIER) cc_final: 0.8714 (pp) REVERT: F 115 GLU cc_start: 0.7609 (tm-30) cc_final: 0.7180 (tm-30) REVERT: F 118 ARG cc_start: 0.7990 (ttp-170) cc_final: 0.7439 (ttt180) REVERT: F 145 ASN cc_start: 0.8718 (p0) cc_final: 0.8337 (p0) REVERT: F 169 GLN cc_start: 0.6703 (mp10) cc_final: 0.6348 (mp10) REVERT: F 180 LEU cc_start: 0.9020 (OUTLIER) cc_final: 0.8759 (tm) REVERT: F 183 ASN cc_start: 0.8274 (m-40) cc_final: 0.7840 (t0) REVERT: F 200 GLN cc_start: 0.9173 (OUTLIER) cc_final: 0.8710 (tm-30) REVERT: F 229 ASN cc_start: 0.8796 (m-40) cc_final: 0.8583 (t0) REVERT: F 232 ASN cc_start: 0.8670 (t0) cc_final: 0.8434 (t0) REVERT: F 233 PHE cc_start: 0.8415 (OUTLIER) cc_final: 0.7067 (m-10) REVERT: F 335 ASP cc_start: 0.7621 (t0) cc_final: 0.7097 (t0) REVERT: F 410 GLU cc_start: 0.7447 (pt0) cc_final: 0.7012 (pt0) REVERT: G 109 ASN cc_start: 0.8398 (t0) cc_final: 0.8184 (t0) REVERT: G 157 GLU cc_start: 0.7438 (mp0) cc_final: 0.6891 (mp0) REVERT: G 209 LEU cc_start: 0.9330 (OUTLIER) cc_final: 0.9071 (tm) REVERT: G 236 GLU cc_start: 0.6521 (pp20) cc_final: 0.6174 (pp20) REVERT: G 257 ARG cc_start: 0.8356 (OUTLIER) cc_final: 0.7997 (ppt-90) REVERT: G 309 LEU cc_start: 0.8830 (OUTLIER) cc_final: 0.8525 (tm) REVERT: G 342 ASN cc_start: 0.9102 (t0) cc_final: 0.8866 (t0) REVERT: G 358 ASN cc_start: 0.8552 (OUTLIER) cc_final: 0.8308 (p0) REVERT: G 405 LEU cc_start: 0.7710 (OUTLIER) cc_final: 0.7237 (mt) REVERT: G 442 GLU cc_start: 0.7326 (tm-30) cc_final: 0.6864 (tm-30) REVERT: G 547 HIS cc_start: 0.8634 (m-70) cc_final: 0.8291 (m90) REVERT: H 83 ILE cc_start: 0.9062 (mp) cc_final: 0.8805 (mt) REVERT: H 125 LYS cc_start: 0.8995 (tppt) cc_final: 0.8501 (tppp) REVERT: H 156 LYS cc_start: 0.8968 (tttm) cc_final: 0.8765 (tppt) REVERT: H 200 GLN cc_start: 0.9219 (OUTLIER) cc_final: 0.8748 (tm-30) REVERT: H 232 ASN cc_start: 0.8662 (t0) cc_final: 0.8397 (t0) REVERT: H 233 PHE cc_start: 0.8266 (OUTLIER) cc_final: 0.7756 (m-10) REVERT: H 257 ARG cc_start: 0.8459 (OUTLIER) cc_final: 0.8058 (ptm-80) REVERT: H 261 ILE cc_start: 0.9111 (pt) cc_final: 0.8907 (pt) REVERT: H 283 LEU cc_start: 0.8595 (OUTLIER) cc_final: 0.8269 (mp) REVERT: H 342 ASN cc_start: 0.8936 (t0) cc_final: 0.8595 (t0) REVERT: H 383 LEU cc_start: 0.6560 (OUTLIER) cc_final: 0.6353 (tt) REVERT: H 491 GLU cc_start: 0.7759 (mt-10) cc_final: 0.7531 (mp0) REVERT: H 570 SER cc_start: 0.9286 (m) cc_final: 0.8984 (p) REVERT: I 35 ASP cc_start: 0.8269 (t0) cc_final: 0.8027 (t0) REVERT: I 131 THR cc_start: 0.8883 (OUTLIER) cc_final: 0.8632 (m) REVERT: I 157 GLU cc_start: 0.7634 (mp0) cc_final: 0.7157 (mp0) REVERT: I 171 ARG cc_start: 0.8054 (ttm-80) cc_final: 0.7752 (ttp80) REVERT: I 180 LEU cc_start: 0.8966 (OUTLIER) cc_final: 0.8662 (tm) REVERT: I 200 GLN cc_start: 0.9135 (OUTLIER) cc_final: 0.8530 (tm-30) REVERT: I 217 SER cc_start: 0.8974 (m) cc_final: 0.8747 (p) REVERT: I 232 ASN cc_start: 0.8895 (t0) cc_final: 0.8603 (t0) REVERT: I 312 LYS cc_start: 0.8469 (ttmt) cc_final: 0.7972 (ttpp) REVERT: I 358 ASN cc_start: 0.8174 (OUTLIER) cc_final: 0.7557 (p0) REVERT: I 383 LEU cc_start: 0.5872 (OUTLIER) cc_final: 0.5458 (tt) REVERT: J 150 LEU cc_start: 0.9294 (OUTLIER) cc_final: 0.8987 (mp) REVERT: J 180 LEU cc_start: 0.9010 (OUTLIER) cc_final: 0.8717 (tm) REVERT: J 200 GLN cc_start: 0.9238 (OUTLIER) cc_final: 0.8728 (tm-30) REVERT: J 232 ASN cc_start: 0.8750 (t0) cc_final: 0.8459 (t0) REVERT: J 233 PHE cc_start: 0.8328 (OUTLIER) cc_final: 0.7209 (m-10) REVERT: J 250 LEU cc_start: 0.8838 (OUTLIER) cc_final: 0.8594 (tp) REVERT: J 283 LEU cc_start: 0.8584 (mm) cc_final: 0.8336 (mp) REVERT: J 335 ASP cc_start: 0.7625 (t0) cc_final: 0.7144 (t0) REVERT: J 358 ASN cc_start: 0.8110 (OUTLIER) cc_final: 0.7614 (p0) REVERT: J 476 ASN cc_start: 0.8744 (m-40) cc_final: 0.8442 (m-40) REVERT: K 125 LYS cc_start: 0.8561 (mmtp) cc_final: 0.8353 (mptt) REVERT: K 129 ILE cc_start: 0.8595 (OUTLIER) cc_final: 0.8084 (mm) REVERT: K 157 GLU cc_start: 0.7624 (mp0) cc_final: 0.7130 (mp0) REVERT: K 169 GLN cc_start: 0.6399 (mp10) cc_final: 0.5284 (mp10) REVERT: K 182 LEU cc_start: 0.9347 (tt) cc_final: 0.9040 (tp) REVERT: K 217 SER cc_start: 0.8954 (m) cc_final: 0.8532 (p) REVERT: K 232 ASN cc_start: 0.8688 (t0) cc_final: 0.8413 (t0) REVERT: K 257 ARG cc_start: 0.8644 (OUTLIER) cc_final: 0.8264 (ptt-90) REVERT: K 283 LEU cc_start: 0.8771 (OUTLIER) cc_final: 0.8504 (mt) REVERT: K 309 LEU cc_start: 0.8823 (OUTLIER) cc_final: 0.8541 (tm) REVERT: K 312 LYS cc_start: 0.8418 (ttmt) cc_final: 0.7941 (ttpp) REVERT: K 335 ASP cc_start: 0.7684 (t0) cc_final: 0.7208 (t0) REVERT: K 337 ASN cc_start: 0.7471 (p0) cc_final: 0.7043 (p0) REVERT: K 342 ASN cc_start: 0.9133 (t0) cc_final: 0.8867 (t0) REVERT: K 547 HIS cc_start: 0.8523 (m-70) cc_final: 0.8262 (m90) REVERT: L 44 ARG cc_start: 0.7728 (mmm-85) cc_final: 0.7510 (ttm-80) REVERT: L 125 LYS cc_start: 0.8979 (tppt) cc_final: 0.8449 (tppp) REVERT: L 129 ILE cc_start: 0.8922 (pp) cc_final: 0.8505 (mm) REVERT: L 171 ARG cc_start: 0.8135 (ttm-80) cc_final: 0.7470 (tmm-80) REVERT: L 183 ASN cc_start: 0.8465 (t0) cc_final: 0.7620 (t0) REVERT: L 200 GLN cc_start: 0.9067 (OUTLIER) cc_final: 0.8603 (tm-30) REVERT: L 217 SER cc_start: 0.9138 (m) cc_final: 0.8856 (p) REVERT: L 491 GLU cc_start: 0.7909 (mp0) cc_final: 0.7118 (mp0) REVERT: M 19 ASN cc_start: 0.9094 (m-40) cc_final: 0.8886 (m110) REVERT: M 42 MET cc_start: 0.8404 (pmm) cc_final: 0.8154 (pmm) REVERT: M 102 LEU cc_start: 0.8503 (OUTLIER) cc_final: 0.8195 (tp) REVERT: M 104 LEU cc_start: 0.7331 (OUTLIER) cc_final: 0.7109 (tt) REVERT: M 118 ARG cc_start: 0.8031 (ttt180) cc_final: 0.7801 (ttt180) REVERT: M 131 THR cc_start: 0.8855 (OUTLIER) cc_final: 0.8554 (m) REVERT: M 157 GLU cc_start: 0.7542 (mp0) cc_final: 0.7102 (mp0) REVERT: M 180 LEU cc_start: 0.8901 (OUTLIER) cc_final: 0.8600 (tm) REVERT: M 183 ASN cc_start: 0.8486 (t0) cc_final: 0.8136 (t0) REVERT: M 232 ASN cc_start: 0.8890 (t0) cc_final: 0.8687 (t0) REVERT: M 233 PHE cc_start: 0.8199 (OUTLIER) cc_final: 0.7998 (m-10) REVERT: M 277 GLN cc_start: 0.8410 (tp40) cc_final: 0.8184 (tp40) REVERT: M 312 LYS cc_start: 0.8249 (ttmt) cc_final: 0.7855 (ttpp) REVERT: M 325 TYR cc_start: 0.8791 (m-80) cc_final: 0.8464 (m-80) REVERT: M 383 LEU cc_start: 0.5978 (OUTLIER) cc_final: 0.5618 (tt) REVERT: M 515 PHE cc_start: 0.8406 (p90) cc_final: 0.8190 (p90) REVERT: M 547 HIS cc_start: 0.8090 (m-70) cc_final: 0.7788 (m90) REVERT: N 127 GLN cc_start: 0.8214 (OUTLIER) cc_final: 0.7757 (mm110) REVERT: N 171 ARG cc_start: 0.7751 (ttp80) cc_final: 0.6984 (ttp80) REVERT: N 180 LEU cc_start: 0.9145 (OUTLIER) cc_final: 0.8794 (tm) REVERT: N 183 ASN cc_start: 0.8196 (OUTLIER) cc_final: 0.7807 (t0) REVERT: N 229 ASN cc_start: 0.8565 (m-40) cc_final: 0.8327 (m110) REVERT: N 232 ASN cc_start: 0.8679 (t0) cc_final: 0.8447 (t0) REVERT: N 233 PHE cc_start: 0.8434 (OUTLIER) cc_final: 0.7460 (m-10) REVERT: N 283 LEU cc_start: 0.8605 (mm) cc_final: 0.8290 (mp) REVERT: N 325 TYR cc_start: 0.8750 (OUTLIER) cc_final: 0.8280 (m-80) REVERT: N 333 CYS cc_start: 0.6052 (t) cc_final: 0.5653 (t) REVERT: N 358 ASN cc_start: 0.8326 (OUTLIER) cc_final: 0.7832 (p0) REVERT: O 40 VAL cc_start: 0.9294 (m) cc_final: 0.9020 (p) REVERT: O 42 MET cc_start: 0.8057 (pmm) cc_final: 0.7722 (pmm) REVERT: O 44 ARG cc_start: 0.8042 (mmm160) cc_final: 0.7747 (ttm-80) REVERT: O 79 MET cc_start: 0.7980 (mmm) cc_final: 0.7755 (mmm) REVERT: O 91 GLN cc_start: 0.8483 (mp10) cc_final: 0.8270 (mp10) REVERT: O 157 GLU cc_start: 0.7620 (mp0) cc_final: 0.7140 (mp0) REVERT: O 172 MET cc_start: 0.8843 (tpt) cc_final: 0.8422 (tpt) REVERT: O 232 ASN cc_start: 0.8698 (t0) cc_final: 0.8427 (t0) REVERT: O 283 LEU cc_start: 0.8384 (OUTLIER) cc_final: 0.8117 (mt) REVERT: O 312 LYS cc_start: 0.8377 (ttmt) cc_final: 0.7988 (tttt) REVERT: O 335 ASP cc_start: 0.7658 (t0) cc_final: 0.7081 (t0) REVERT: O 342 ASN cc_start: 0.8749 (t0) cc_final: 0.8500 (t0) REVERT: O 358 ASN cc_start: 0.8559 (p0) cc_final: 0.7987 (p0) REVERT: P 115 GLU cc_start: 0.7722 (tm-30) cc_final: 0.7415 (tm-30) REVERT: P 144 ILE cc_start: 0.8274 (OUTLIER) cc_final: 0.7840 (pt) REVERT: P 148 LEU cc_start: 0.8631 (OUTLIER) cc_final: 0.8365 (mp) REVERT: P 149 GLU cc_start: 0.8353 (OUTLIER) cc_final: 0.8023 (pt0) REVERT: P 169 GLN cc_start: 0.7586 (OUTLIER) cc_final: 0.7166 (mp10) REVERT: P 183 ASN cc_start: 0.8270 (m-40) cc_final: 0.7818 (t0) REVERT: P 200 GLN cc_start: 0.9110 (OUTLIER) cc_final: 0.8692 (tm-30) REVERT: P 232 ASN cc_start: 0.8828 (t0) cc_final: 0.8572 (t0) REVERT: P 233 PHE cc_start: 0.8408 (OUTLIER) cc_final: 0.7806 (m-10) REVERT: P 283 LEU cc_start: 0.8522 (OUTLIER) cc_final: 0.8089 (mp) REVERT: P 342 ASN cc_start: 0.8818 (t0) cc_final: 0.8531 (t0) outliers start: 713 outliers final: 563 residues processed: 2380 average time/residue: 0.5527 time to fit residues: 2340.9446 Evaluate side-chains 2533 residues out of total 7648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 632 poor density : 1901 time to evaluate : 5.788 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 VAL Chi-restraints excluded: chain A residue 37 LEU Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 48 LEU Chi-restraints excluded: chain A residue 57 GLU Chi-restraints excluded: chain A residue 84 LEU Chi-restraints excluded: chain A residue 95 SER Chi-restraints excluded: chain A residue 102 LEU Chi-restraints excluded: chain A residue 124 VAL Chi-restraints excluded: chain A residue 129 ILE Chi-restraints excluded: chain A residue 133 VAL Chi-restraints excluded: chain A residue 142 VAL Chi-restraints excluded: chain A residue 148 LEU Chi-restraints excluded: chain A residue 149 GLU Chi-restraints excluded: chain A residue 163 ASP Chi-restraints excluded: chain A residue 165 LEU Chi-restraints excluded: chain A residue 180 LEU Chi-restraints excluded: chain A residue 233 PHE Chi-restraints excluded: chain A residue 239 TYR Chi-restraints excluded: chain A residue 244 VAL Chi-restraints excluded: chain A residue 246 THR Chi-restraints excluded: chain A residue 258 VAL Chi-restraints excluded: chain A residue 270 ILE Chi-restraints excluded: chain A residue 284 VAL Chi-restraints excluded: chain A residue 309 LEU Chi-restraints excluded: chain A residue 317 VAL Chi-restraints excluded: chain A residue 336 LEU Chi-restraints excluded: chain A residue 347 THR Chi-restraints excluded: chain A residue 378 LEU Chi-restraints excluded: chain A residue 380 CYS Chi-restraints excluded: chain A residue 405 LEU Chi-restraints excluded: chain A residue 490 PHE Chi-restraints excluded: chain A residue 495 VAL Chi-restraints excluded: chain A residue 497 VAL Chi-restraints excluded: chain A residue 517 CYS Chi-restraints excluded: chain A residue 557 VAL Chi-restraints excluded: chain A residue 558 SER Chi-restraints excluded: chain A residue 561 VAL Chi-restraints excluded: chain A residue 584 LEU Chi-restraints excluded: chain B residue 23 LEU Chi-restraints excluded: chain B residue 45 VAL Chi-restraints excluded: chain B residue 48 LEU Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 94 THR Chi-restraints excluded: chain B residue 95 SER Chi-restraints excluded: chain B residue 97 SER Chi-restraints excluded: chain B residue 115 GLU Chi-restraints excluded: chain B residue 122 LEU Chi-restraints excluded: chain B residue 130 THR Chi-restraints excluded: chain B residue 142 VAL Chi-restraints excluded: chain B residue 145 ASN Chi-restraints excluded: chain B residue 148 LEU Chi-restraints excluded: chain B residue 149 GLU Chi-restraints excluded: chain B residue 209 LEU Chi-restraints excluded: chain B residue 222 SER Chi-restraints excluded: chain B residue 233 PHE Chi-restraints excluded: chain B residue 244 VAL Chi-restraints excluded: chain B residue 246 THR Chi-restraints excluded: chain B residue 250 LEU Chi-restraints excluded: chain B residue 258 VAL Chi-restraints excluded: chain B residue 261 ILE Chi-restraints excluded: chain B residue 270 ILE Chi-restraints excluded: chain B residue 284 VAL Chi-restraints excluded: chain B residue 309 LEU Chi-restraints excluded: chain B residue 327 PHE Chi-restraints excluded: chain B residue 329 THR Chi-restraints excluded: chain B residue 347 THR Chi-restraints excluded: chain B residue 378 LEU Chi-restraints excluded: chain B residue 380 CYS Chi-restraints excluded: chain B residue 405 LEU Chi-restraints excluded: chain B residue 490 PHE Chi-restraints excluded: chain B residue 495 VAL Chi-restraints excluded: chain B residue 551 ILE Chi-restraints excluded: chain B residue 584 LEU Chi-restraints excluded: chain C residue 28 VAL Chi-restraints excluded: chain C residue 45 VAL Chi-restraints excluded: chain C residue 48 LEU Chi-restraints excluded: chain C residue 57 GLU Chi-restraints excluded: chain C residue 69 THR Chi-restraints excluded: chain C residue 102 LEU Chi-restraints excluded: chain C residue 113 SER Chi-restraints excluded: chain C residue 115 GLU Chi-restraints excluded: chain C residue 130 THR Chi-restraints excluded: chain C residue 133 VAL Chi-restraints excluded: chain C residue 142 VAL Chi-restraints excluded: chain C residue 144 ILE Chi-restraints excluded: chain C residue 145 ASN Chi-restraints excluded: chain C residue 186 THR Chi-restraints excluded: chain C residue 189 THR Chi-restraints excluded: chain C residue 199 ILE Chi-restraints excluded: chain C residue 230 THR Chi-restraints excluded: chain C residue 246 THR Chi-restraints excluded: chain C residue 258 VAL Chi-restraints excluded: chain C residue 289 SER Chi-restraints excluded: chain C residue 309 LEU Chi-restraints excluded: chain C residue 327 PHE Chi-restraints excluded: chain C residue 336 LEU Chi-restraints excluded: chain C residue 347 THR Chi-restraints excluded: chain C residue 364 VAL Chi-restraints excluded: chain C residue 378 LEU Chi-restraints excluded: chain C residue 380 CYS Chi-restraints excluded: chain C residue 390 THR Chi-restraints excluded: chain C residue 405 LEU Chi-restraints excluded: chain C residue 490 PHE Chi-restraints excluded: chain C residue 495 VAL Chi-restraints excluded: chain C residue 497 VAL Chi-restraints excluded: chain C residue 551 ILE Chi-restraints excluded: chain C residue 558 SER Chi-restraints excluded: chain C residue 561 VAL Chi-restraints excluded: chain D residue 28 VAL Chi-restraints excluded: chain D residue 45 VAL Chi-restraints excluded: chain D residue 49 THR Chi-restraints excluded: chain D residue 56 THR Chi-restraints excluded: chain D residue 84 LEU Chi-restraints excluded: chain D residue 102 LEU Chi-restraints excluded: chain D residue 113 SER Chi-restraints excluded: chain D residue 122 LEU Chi-restraints excluded: chain D residue 124 VAL Chi-restraints excluded: chain D residue 129 ILE Chi-restraints excluded: chain D residue 133 VAL Chi-restraints excluded: chain D residue 142 VAL Chi-restraints excluded: chain D residue 145 ASN Chi-restraints excluded: chain D residue 149 GLU Chi-restraints excluded: chain D residue 150 LEU Chi-restraints excluded: chain D residue 151 SER Chi-restraints excluded: chain D residue 169 GLN Chi-restraints excluded: chain D residue 190 THR Chi-restraints excluded: chain D residue 191 SER Chi-restraints excluded: chain D residue 209 LEU Chi-restraints excluded: chain D residue 222 SER Chi-restraints excluded: chain D residue 230 THR Chi-restraints excluded: chain D residue 233 PHE Chi-restraints excluded: chain D residue 246 THR Chi-restraints excluded: chain D residue 257 ARG Chi-restraints excluded: chain D residue 270 ILE Chi-restraints excluded: chain D residue 280 THR Chi-restraints excluded: chain D residue 283 LEU Chi-restraints excluded: chain D residue 305 LEU Chi-restraints excluded: chain D residue 309 LEU Chi-restraints excluded: chain D residue 317 VAL Chi-restraints excluded: chain D residue 327 PHE Chi-restraints excluded: chain D residue 329 THR Chi-restraints excluded: chain D residue 336 LEU Chi-restraints excluded: chain D residue 353 GLU Chi-restraints excluded: chain D residue 364 VAL Chi-restraints excluded: chain D residue 380 CYS Chi-restraints excluded: chain D residue 390 THR Chi-restraints excluded: chain D residue 405 LEU Chi-restraints excluded: chain D residue 490 PHE Chi-restraints excluded: chain D residue 495 VAL Chi-restraints excluded: chain D residue 497 VAL Chi-restraints excluded: chain D residue 540 CYS Chi-restraints excluded: chain D residue 551 ILE Chi-restraints excluded: chain D residue 558 SER Chi-restraints excluded: chain D residue 561 VAL Chi-restraints excluded: chain D residue 563 SER Chi-restraints excluded: chain D residue 584 LEU Chi-restraints excluded: chain E residue 28 VAL Chi-restraints excluded: chain E residue 45 VAL Chi-restraints excluded: chain E residue 48 LEU Chi-restraints excluded: chain E residue 69 THR Chi-restraints excluded: chain E residue 113 SER Chi-restraints excluded: chain E residue 124 VAL Chi-restraints excluded: chain E residue 129 ILE Chi-restraints excluded: chain E residue 131 THR Chi-restraints excluded: chain E residue 133 VAL Chi-restraints excluded: chain E residue 142 VAL Chi-restraints excluded: chain E residue 145 ASN Chi-restraints excluded: chain E residue 148 LEU Chi-restraints excluded: chain E residue 172 MET Chi-restraints excluded: chain E residue 180 LEU Chi-restraints excluded: chain E residue 193 ASP Chi-restraints excluded: chain E residue 200 GLN Chi-restraints excluded: chain E residue 230 THR Chi-restraints excluded: chain E residue 233 PHE Chi-restraints excluded: chain E residue 246 THR Chi-restraints excluded: chain E residue 257 ARG Chi-restraints excluded: chain E residue 270 ILE Chi-restraints excluded: chain E residue 287 ASP Chi-restraints excluded: chain E residue 309 LEU Chi-restraints excluded: chain E residue 347 THR Chi-restraints excluded: chain E residue 378 LEU Chi-restraints excluded: chain E residue 380 CYS Chi-restraints excluded: chain E residue 405 LEU Chi-restraints excluded: chain E residue 490 PHE Chi-restraints excluded: chain E residue 495 VAL Chi-restraints excluded: chain E residue 497 VAL Chi-restraints excluded: chain E residue 561 VAL Chi-restraints excluded: chain F residue 48 LEU Chi-restraints excluded: chain F residue 70 ILE Chi-restraints excluded: chain F residue 84 LEU Chi-restraints excluded: chain F residue 94 THR Chi-restraints excluded: chain F residue 95 SER Chi-restraints excluded: chain F residue 113 SER Chi-restraints excluded: chain F residue 124 VAL Chi-restraints excluded: chain F residue 130 THR Chi-restraints excluded: chain F residue 133 VAL Chi-restraints excluded: chain F residue 142 VAL Chi-restraints excluded: chain F residue 148 LEU Chi-restraints excluded: chain F residue 149 GLU Chi-restraints excluded: chain F residue 151 SER Chi-restraints excluded: chain F residue 180 LEU Chi-restraints excluded: chain F residue 186 THR Chi-restraints excluded: chain F residue 189 THR Chi-restraints excluded: chain F residue 190 THR Chi-restraints excluded: chain F residue 192 VAL Chi-restraints excluded: chain F residue 200 GLN Chi-restraints excluded: chain F residue 209 LEU Chi-restraints excluded: chain F residue 230 THR Chi-restraints excluded: chain F residue 233 PHE Chi-restraints excluded: chain F residue 244 VAL Chi-restraints excluded: chain F residue 246 THR Chi-restraints excluded: chain F residue 261 ILE Chi-restraints excluded: chain F residue 270 ILE Chi-restraints excluded: chain F residue 309 LEU Chi-restraints excluded: chain F residue 327 PHE Chi-restraints excluded: chain F residue 347 THR Chi-restraints excluded: chain F residue 353 GLU Chi-restraints excluded: chain F residue 378 LEU Chi-restraints excluded: chain F residue 380 CYS Chi-restraints excluded: chain F residue 479 SER Chi-restraints excluded: chain F residue 490 PHE Chi-restraints excluded: chain F residue 497 VAL Chi-restraints excluded: chain F residue 553 ASP Chi-restraints excluded: chain F residue 557 VAL Chi-restraints excluded: chain G residue 28 VAL Chi-restraints excluded: chain G residue 45 VAL Chi-restraints excluded: chain G residue 47 GLU Chi-restraints excluded: chain G residue 69 THR Chi-restraints excluded: chain G residue 102 LEU Chi-restraints excluded: chain G residue 113 SER Chi-restraints excluded: chain G residue 115 GLU Chi-restraints excluded: chain G residue 130 THR Chi-restraints excluded: chain G residue 133 VAL Chi-restraints excluded: chain G residue 142 VAL Chi-restraints excluded: chain G residue 144 ILE Chi-restraints excluded: chain G residue 145 ASN Chi-restraints excluded: chain G residue 163 ASP Chi-restraints excluded: chain G residue 189 THR Chi-restraints excluded: chain G residue 193 ASP Chi-restraints excluded: chain G residue 199 ILE Chi-restraints excluded: chain G residue 200 GLN Chi-restraints excluded: chain G residue 209 LEU Chi-restraints excluded: chain G residue 230 THR Chi-restraints excluded: chain G residue 233 PHE Chi-restraints excluded: chain G residue 246 THR Chi-restraints excluded: chain G residue 250 LEU Chi-restraints excluded: chain G residue 257 ARG Chi-restraints excluded: chain G residue 289 SER Chi-restraints excluded: chain G residue 309 LEU Chi-restraints excluded: chain G residue 317 VAL Chi-restraints excluded: chain G residue 336 LEU Chi-restraints excluded: chain G residue 347 THR Chi-restraints excluded: chain G residue 358 ASN Chi-restraints excluded: chain G residue 364 VAL Chi-restraints excluded: chain G residue 378 LEU Chi-restraints excluded: chain G residue 380 CYS Chi-restraints excluded: chain G residue 390 THR Chi-restraints excluded: chain G residue 405 LEU Chi-restraints excluded: chain G residue 435 VAL Chi-restraints excluded: chain G residue 490 PHE Chi-restraints excluded: chain G residue 551 ILE Chi-restraints excluded: chain G residue 558 SER Chi-restraints excluded: chain G residue 561 VAL Chi-restraints excluded: chain G residue 563 SER Chi-restraints excluded: chain H residue 28 VAL Chi-restraints excluded: chain H residue 40 VAL Chi-restraints excluded: chain H residue 47 GLU Chi-restraints excluded: chain H residue 48 LEU Chi-restraints excluded: chain H residue 69 THR Chi-restraints excluded: chain H residue 84 LEU Chi-restraints excluded: chain H residue 102 LEU Chi-restraints excluded: chain H residue 122 LEU Chi-restraints excluded: chain H residue 124 VAL Chi-restraints excluded: chain H residue 129 ILE Chi-restraints excluded: chain H residue 130 THR Chi-restraints excluded: chain H residue 133 VAL Chi-restraints excluded: chain H residue 148 LEU Chi-restraints excluded: chain H residue 151 SER Chi-restraints excluded: chain H residue 163 ASP Chi-restraints excluded: chain H residue 182 LEU Chi-restraints excluded: chain H residue 190 THR Chi-restraints excluded: chain H residue 200 GLN Chi-restraints excluded: chain H residue 222 SER Chi-restraints excluded: chain H residue 230 THR Chi-restraints excluded: chain H residue 233 PHE Chi-restraints excluded: chain H residue 244 VAL Chi-restraints excluded: chain H residue 246 THR Chi-restraints excluded: chain H residue 257 ARG Chi-restraints excluded: chain H residue 270 ILE Chi-restraints excluded: chain H residue 283 LEU Chi-restraints excluded: chain H residue 284 VAL Chi-restraints excluded: chain H residue 289 SER Chi-restraints excluded: chain H residue 305 LEU Chi-restraints excluded: chain H residue 317 VAL Chi-restraints excluded: chain H residue 327 PHE Chi-restraints excluded: chain H residue 336 LEU Chi-restraints excluded: chain H residue 347 THR Chi-restraints excluded: chain H residue 364 VAL Chi-restraints excluded: chain H residue 378 LEU Chi-restraints excluded: chain H residue 380 CYS Chi-restraints excluded: chain H residue 383 LEU Chi-restraints excluded: chain H residue 405 LEU Chi-restraints excluded: chain H residue 489 LEU Chi-restraints excluded: chain H residue 490 PHE Chi-restraints excluded: chain H residue 497 VAL Chi-restraints excluded: chain H residue 517 CYS Chi-restraints excluded: chain H residue 551 ILE Chi-restraints excluded: chain H residue 557 VAL Chi-restraints excluded: chain H residue 561 VAL Chi-restraints excluded: chain I residue 28 VAL Chi-restraints excluded: chain I residue 37 LEU Chi-restraints excluded: chain I residue 45 VAL Chi-restraints excluded: chain I residue 47 GLU Chi-restraints excluded: chain I residue 57 GLU Chi-restraints excluded: chain I residue 70 ILE Chi-restraints excluded: chain I residue 78 GLU Chi-restraints excluded: chain I residue 84 LEU Chi-restraints excluded: chain I residue 124 VAL Chi-restraints excluded: chain I residue 131 THR Chi-restraints excluded: chain I residue 133 VAL Chi-restraints excluded: chain I residue 142 VAL Chi-restraints excluded: chain I residue 145 ASN Chi-restraints excluded: chain I residue 148 LEU Chi-restraints excluded: chain I residue 151 SER Chi-restraints excluded: chain I residue 163 ASP Chi-restraints excluded: chain I residue 180 LEU Chi-restraints excluded: chain I residue 200 GLN Chi-restraints excluded: chain I residue 230 THR Chi-restraints excluded: chain I residue 233 PHE Chi-restraints excluded: chain I residue 246 THR Chi-restraints excluded: chain I residue 270 ILE Chi-restraints excluded: chain I residue 280 THR Chi-restraints excluded: chain I residue 289 SER Chi-restraints excluded: chain I residue 309 LEU Chi-restraints excluded: chain I residue 317 VAL Chi-restraints excluded: chain I residue 327 PHE Chi-restraints excluded: chain I residue 336 LEU Chi-restraints excluded: chain I residue 347 THR Chi-restraints excluded: chain I residue 358 ASN Chi-restraints excluded: chain I residue 364 VAL Chi-restraints excluded: chain I residue 378 LEU Chi-restraints excluded: chain I residue 380 CYS Chi-restraints excluded: chain I residue 383 LEU Chi-restraints excluded: chain I residue 405 LEU Chi-restraints excluded: chain I residue 490 PHE Chi-restraints excluded: chain I residue 495 VAL Chi-restraints excluded: chain I residue 497 VAL Chi-restraints excluded: chain I residue 540 CYS Chi-restraints excluded: chain I residue 546 GLN Chi-restraints excluded: chain I residue 558 SER Chi-restraints excluded: chain I residue 563 SER Chi-restraints excluded: chain J residue 40 VAL Chi-restraints excluded: chain J residue 45 VAL Chi-restraints excluded: chain J residue 49 THR Chi-restraints excluded: chain J residue 57 GLU Chi-restraints excluded: chain J residue 70 ILE Chi-restraints excluded: chain J residue 84 LEU Chi-restraints excluded: chain J residue 94 THR Chi-restraints excluded: chain J residue 95 SER Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 133 VAL Chi-restraints excluded: chain J residue 142 VAL Chi-restraints excluded: chain J residue 148 LEU Chi-restraints excluded: chain J residue 150 LEU Chi-restraints excluded: chain J residue 180 LEU Chi-restraints excluded: chain J residue 186 THR Chi-restraints excluded: chain J residue 189 THR Chi-restraints excluded: chain J residue 190 THR Chi-restraints excluded: chain J residue 200 GLN Chi-restraints excluded: chain J residue 209 LEU Chi-restraints excluded: chain J residue 222 SER Chi-restraints excluded: chain J residue 230 THR Chi-restraints excluded: chain J residue 233 PHE Chi-restraints excluded: chain J residue 244 VAL Chi-restraints excluded: chain J residue 246 THR Chi-restraints excluded: chain J residue 250 LEU Chi-restraints excluded: chain J residue 258 VAL Chi-restraints excluded: chain J residue 270 ILE Chi-restraints excluded: chain J residue 284 VAL Chi-restraints excluded: chain J residue 309 LEU Chi-restraints excluded: chain J residue 317 VAL Chi-restraints excluded: chain J residue 327 PHE Chi-restraints excluded: chain J residue 347 THR Chi-restraints excluded: chain J residue 358 ASN Chi-restraints excluded: chain J residue 364 VAL Chi-restraints excluded: chain J residue 378 LEU Chi-restraints excluded: chain J residue 380 CYS Chi-restraints excluded: chain J residue 405 LEU Chi-restraints excluded: chain J residue 435 VAL Chi-restraints excluded: chain J residue 490 PHE Chi-restraints excluded: chain J residue 495 VAL Chi-restraints excluded: chain J residue 497 VAL Chi-restraints excluded: chain J residue 517 CYS Chi-restraints excluded: chain J residue 557 VAL Chi-restraints excluded: chain J residue 584 LEU Chi-restraints excluded: chain K residue 28 VAL Chi-restraints excluded: chain K residue 45 VAL Chi-restraints excluded: chain K residue 48 LEU Chi-restraints excluded: chain K residue 49 THR Chi-restraints excluded: chain K residue 69 THR Chi-restraints excluded: chain K residue 102 LEU Chi-restraints excluded: chain K residue 118 ARG Chi-restraints excluded: chain K residue 129 ILE Chi-restraints excluded: chain K residue 130 THR Chi-restraints excluded: chain K residue 133 VAL Chi-restraints excluded: chain K residue 148 LEU Chi-restraints excluded: chain K residue 189 THR Chi-restraints excluded: chain K residue 191 SER Chi-restraints excluded: chain K residue 193 ASP Chi-restraints excluded: chain K residue 199 ILE Chi-restraints excluded: chain K residue 200 GLN Chi-restraints excluded: chain K residue 209 LEU Chi-restraints excluded: chain K residue 230 THR Chi-restraints excluded: chain K residue 233 PHE Chi-restraints excluded: chain K residue 244 VAL Chi-restraints excluded: chain K residue 246 THR Chi-restraints excluded: chain K residue 257 ARG Chi-restraints excluded: chain K residue 283 LEU Chi-restraints excluded: chain K residue 289 SER Chi-restraints excluded: chain K residue 309 LEU Chi-restraints excluded: chain K residue 327 PHE Chi-restraints excluded: chain K residue 336 LEU Chi-restraints excluded: chain K residue 347 THR Chi-restraints excluded: chain K residue 364 VAL Chi-restraints excluded: chain K residue 378 LEU Chi-restraints excluded: chain K residue 380 CYS Chi-restraints excluded: chain K residue 390 THR Chi-restraints excluded: chain K residue 405 LEU Chi-restraints excluded: chain K residue 435 VAL Chi-restraints excluded: chain K residue 490 PHE Chi-restraints excluded: chain K residue 497 VAL Chi-restraints excluded: chain K residue 551 ILE Chi-restraints excluded: chain K residue 563 SER Chi-restraints excluded: chain L residue 28 VAL Chi-restraints excluded: chain L residue 40 VAL Chi-restraints excluded: chain L residue 45 VAL Chi-restraints excluded: chain L residue 47 GLU Chi-restraints excluded: chain L residue 48 LEU Chi-restraints excluded: chain L residue 69 THR Chi-restraints excluded: chain L residue 84 LEU Chi-restraints excluded: chain L residue 97 SER Chi-restraints excluded: chain L residue 102 LEU Chi-restraints excluded: chain L residue 109 ASN Chi-restraints excluded: chain L residue 124 VAL Chi-restraints excluded: chain L residue 133 VAL Chi-restraints excluded: chain L residue 142 VAL Chi-restraints excluded: chain L residue 144 ILE Chi-restraints excluded: chain L residue 189 THR Chi-restraints excluded: chain L residue 199 ILE Chi-restraints excluded: chain L residue 200 GLN Chi-restraints excluded: chain L residue 209 LEU Chi-restraints excluded: chain L residue 222 SER Chi-restraints excluded: chain L residue 230 THR Chi-restraints excluded: chain L residue 231 VAL Chi-restraints excluded: chain L residue 246 THR Chi-restraints excluded: chain L residue 270 ILE Chi-restraints excluded: chain L residue 279 ILE Chi-restraints excluded: chain L residue 317 VAL Chi-restraints excluded: chain L residue 327 PHE Chi-restraints excluded: chain L residue 336 LEU Chi-restraints excluded: chain L residue 347 THR Chi-restraints excluded: chain L residue 364 VAL Chi-restraints excluded: chain L residue 378 LEU Chi-restraints excluded: chain L residue 380 CYS Chi-restraints excluded: chain L residue 405 LEU Chi-restraints excluded: chain L residue 435 VAL Chi-restraints excluded: chain L residue 489 LEU Chi-restraints excluded: chain L residue 490 PHE Chi-restraints excluded: chain L residue 497 VAL Chi-restraints excluded: chain L residue 551 ILE Chi-restraints excluded: chain L residue 561 VAL Chi-restraints excluded: chain L residue 584 LEU Chi-restraints excluded: chain M residue 28 VAL Chi-restraints excluded: chain M residue 37 LEU Chi-restraints excluded: chain M residue 45 VAL Chi-restraints excluded: chain M residue 57 GLU Chi-restraints excluded: chain M residue 69 THR Chi-restraints excluded: chain M residue 84 LEU Chi-restraints excluded: chain M residue 95 SER Chi-restraints excluded: chain M residue 102 LEU Chi-restraints excluded: chain M residue 104 LEU Chi-restraints excluded: chain M residue 130 THR Chi-restraints excluded: chain M residue 131 THR Chi-restraints excluded: chain M residue 142 VAL Chi-restraints excluded: chain M residue 151 SER Chi-restraints excluded: chain M residue 163 ASP Chi-restraints excluded: chain M residue 180 LEU Chi-restraints excluded: chain M residue 189 THR Chi-restraints excluded: chain M residue 193 ASP Chi-restraints excluded: chain M residue 233 PHE Chi-restraints excluded: chain M residue 246 THR Chi-restraints excluded: chain M residue 257 ARG Chi-restraints excluded: chain M residue 270 ILE Chi-restraints excluded: chain M residue 309 LEU Chi-restraints excluded: chain M residue 317 VAL Chi-restraints excluded: chain M residue 328 ASN Chi-restraints excluded: chain M residue 347 THR Chi-restraints excluded: chain M residue 358 ASN Chi-restraints excluded: chain M residue 364 VAL Chi-restraints excluded: chain M residue 378 LEU Chi-restraints excluded: chain M residue 380 CYS Chi-restraints excluded: chain M residue 383 LEU Chi-restraints excluded: chain M residue 405 LEU Chi-restraints excluded: chain M residue 490 PHE Chi-restraints excluded: chain M residue 495 VAL Chi-restraints excluded: chain M residue 517 CYS Chi-restraints excluded: chain M residue 546 GLN Chi-restraints excluded: chain M residue 561 VAL Chi-restraints excluded: chain M residue 584 LEU Chi-restraints excluded: chain N residue 45 VAL Chi-restraints excluded: chain N residue 48 LEU Chi-restraints excluded: chain N residue 49 THR Chi-restraints excluded: chain N residue 70 ILE Chi-restraints excluded: chain N residue 84 LEU Chi-restraints excluded: chain N residue 94 THR Chi-restraints excluded: chain N residue 95 SER Chi-restraints excluded: chain N residue 127 GLN Chi-restraints excluded: chain N residue 130 THR Chi-restraints excluded: chain N residue 133 VAL Chi-restraints excluded: chain N residue 142 VAL Chi-restraints excluded: chain N residue 145 ASN Chi-restraints excluded: chain N residue 180 LEU Chi-restraints excluded: chain N residue 183 ASN Chi-restraints excluded: chain N residue 189 THR Chi-restraints excluded: chain N residue 190 THR Chi-restraints excluded: chain N residue 209 LEU Chi-restraints excluded: chain N residue 219 VAL Chi-restraints excluded: chain N residue 222 SER Chi-restraints excluded: chain N residue 230 THR Chi-restraints excluded: chain N residue 233 PHE Chi-restraints excluded: chain N residue 244 VAL Chi-restraints excluded: chain N residue 246 THR Chi-restraints excluded: chain N residue 284 VAL Chi-restraints excluded: chain N residue 309 LEU Chi-restraints excluded: chain N residue 317 VAL Chi-restraints excluded: chain N residue 325 TYR Chi-restraints excluded: chain N residue 327 PHE Chi-restraints excluded: chain N residue 336 LEU Chi-restraints excluded: chain N residue 347 THR Chi-restraints excluded: chain N residue 358 ASN Chi-restraints excluded: chain N residue 378 LEU Chi-restraints excluded: chain N residue 380 CYS Chi-restraints excluded: chain N residue 405 LEU Chi-restraints excluded: chain N residue 435 VAL Chi-restraints excluded: chain N residue 490 PHE Chi-restraints excluded: chain N residue 495 VAL Chi-restraints excluded: chain N residue 551 ILE Chi-restraints excluded: chain N residue 557 VAL Chi-restraints excluded: chain O residue 28 VAL Chi-restraints excluded: chain O residue 29 LEU Chi-restraints excluded: chain O residue 45 VAL Chi-restraints excluded: chain O residue 48 LEU Chi-restraints excluded: chain O residue 102 LEU Chi-restraints excluded: chain O residue 122 LEU Chi-restraints excluded: chain O residue 130 THR Chi-restraints excluded: chain O residue 133 VAL Chi-restraints excluded: chain O residue 142 VAL Chi-restraints excluded: chain O residue 145 ASN Chi-restraints excluded: chain O residue 189 THR Chi-restraints excluded: chain O residue 199 ILE Chi-restraints excluded: chain O residue 200 GLN Chi-restraints excluded: chain O residue 230 THR Chi-restraints excluded: chain O residue 233 PHE Chi-restraints excluded: chain O residue 244 VAL Chi-restraints excluded: chain O residue 246 THR Chi-restraints excluded: chain O residue 250 LEU Chi-restraints excluded: chain O residue 283 LEU Chi-restraints excluded: chain O residue 284 VAL Chi-restraints excluded: chain O residue 305 LEU Chi-restraints excluded: chain O residue 327 PHE Chi-restraints excluded: chain O residue 336 LEU Chi-restraints excluded: chain O residue 338 SER Chi-restraints excluded: chain O residue 364 VAL Chi-restraints excluded: chain O residue 378 LEU Chi-restraints excluded: chain O residue 380 CYS Chi-restraints excluded: chain O residue 390 THR Chi-restraints excluded: chain O residue 405 LEU Chi-restraints excluded: chain O residue 490 PHE Chi-restraints excluded: chain O residue 497 VAL Chi-restraints excluded: chain O residue 517 CYS Chi-restraints excluded: chain O residue 558 SER Chi-restraints excluded: chain O residue 561 VAL Chi-restraints excluded: chain P residue 28 VAL Chi-restraints excluded: chain P residue 45 VAL Chi-restraints excluded: chain P residue 47 GLU Chi-restraints excluded: chain P residue 48 LEU Chi-restraints excluded: chain P residue 57 GLU Chi-restraints excluded: chain P residue 69 THR Chi-restraints excluded: chain P residue 81 SER Chi-restraints excluded: chain P residue 82 GLU Chi-restraints excluded: chain P residue 102 LEU Chi-restraints excluded: chain P residue 122 LEU Chi-restraints excluded: chain P residue 124 VAL Chi-restraints excluded: chain P residue 130 THR Chi-restraints excluded: chain P residue 133 VAL Chi-restraints excluded: chain P residue 142 VAL Chi-restraints excluded: chain P residue 144 ILE Chi-restraints excluded: chain P residue 145 ASN Chi-restraints excluded: chain P residue 148 LEU Chi-restraints excluded: chain P residue 149 GLU Chi-restraints excluded: chain P residue 151 SER Chi-restraints excluded: chain P residue 169 GLN Chi-restraints excluded: chain P residue 200 GLN Chi-restraints excluded: chain P residue 209 LEU Chi-restraints excluded: chain P residue 222 SER Chi-restraints excluded: chain P residue 230 THR Chi-restraints excluded: chain P residue 233 PHE Chi-restraints excluded: chain P residue 244 VAL Chi-restraints excluded: chain P residue 246 THR Chi-restraints excluded: chain P residue 258 VAL Chi-restraints excluded: chain P residue 270 ILE Chi-restraints excluded: chain P residue 279 ILE Chi-restraints excluded: chain P residue 280 THR Chi-restraints excluded: chain P residue 283 LEU Chi-restraints excluded: chain P residue 284 VAL Chi-restraints excluded: chain P residue 305 LEU Chi-restraints excluded: chain P residue 309 LEU Chi-restraints excluded: chain P residue 317 VAL Chi-restraints excluded: chain P residue 327 PHE Chi-restraints excluded: chain P residue 329 THR Chi-restraints excluded: chain P residue 336 LEU Chi-restraints excluded: chain P residue 347 THR Chi-restraints excluded: chain P residue 364 VAL Chi-restraints excluded: chain P residue 378 LEU Chi-restraints excluded: chain P residue 380 CYS Chi-restraints excluded: chain P residue 405 LEU Chi-restraints excluded: chain P residue 490 PHE Chi-restraints excluded: chain P residue 497 VAL Chi-restraints excluded: chain P residue 509 VAL Chi-restraints excluded: chain P residue 557 VAL Chi-restraints excluded: chain P residue 561 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 864 random chunks: chunk 757 optimal weight: 0.4980 chunk 797 optimal weight: 8.9990 chunk 727 optimal weight: 0.7980 chunk 776 optimal weight: 0.1980 chunk 467 optimal weight: 10.0000 chunk 338 optimal weight: 0.9990 chunk 609 optimal weight: 1.9990 chunk 238 optimal weight: 2.9990 chunk 701 optimal weight: 0.9990 chunk 733 optimal weight: 1.9990 chunk 773 optimal weight: 1.9990 overall best weight: 0.6984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 183 ASN ** E 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 276 GLN ** F 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 36 ASN ** G 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 200 GLN ** I 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 200 GLN L 72 GLN L 200 GLN M 145 ASN M 242 GLN ** N 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 169 GLN N 183 ASN ** O 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 200 GLN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8040 moved from start: 0.3369 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 69952 Z= 0.186 Angle : 0.723 16.865 94992 Z= 0.347 Chirality : 0.046 0.254 10784 Planarity : 0.004 0.050 12384 Dihedral : 8.776 57.646 10963 Min Nonbonded Distance : 2.179 Molprobity Statistics. All-atom Clashscore : 7.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 12.45 % Favored : 87.55 % Rotamer: Outliers : 8.68 % Allowed : 27.89 % Favored : 63.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.92 (0.09), residues: 8576 helix: -0.48 (0.14), residues: 1520 sheet: -2.84 (0.14), residues: 1088 loop : -2.31 (0.08), residues: 5968 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP N 447 HIS 0.003 0.001 HIS M 415 PHE 0.035 0.001 PHE D 515 TYR 0.019 0.001 TYR B 239 ARG 0.012 0.000 ARG N 575 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17152 Ramachandran restraints generated. 8576 Oldfield, 0 Emsley, 8576 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17152 Ramachandran restraints generated. 8576 Oldfield, 0 Emsley, 8576 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2570 residues out of total 7648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 660 poor density : 1910 time to evaluate : 5.911 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: A 27 GLU cc_start: 0.7377 (pt0) cc_final: 0.7111 (pt0) REVERT: A 44 ARG cc_start: 0.8038 (mmm-85) cc_final: 0.7638 (ttm-80) REVERT: A 48 LEU cc_start: 0.8811 (OUTLIER) cc_final: 0.8482 (pp) REVERT: A 102 LEU cc_start: 0.8457 (OUTLIER) cc_final: 0.8097 (tp) REVERT: A 149 GLU cc_start: 0.8355 (OUTLIER) cc_final: 0.7915 (pt0) REVERT: A 164 ARG cc_start: 0.7171 (mmt90) cc_final: 0.6799 (mmt90) REVERT: A 169 GLN cc_start: 0.6643 (mp10) cc_final: 0.5666 (mp10) REVERT: A 180 LEU cc_start: 0.8942 (OUTLIER) cc_final: 0.8637 (tm) REVERT: A 232 ASN cc_start: 0.8928 (t0) cc_final: 0.8656 (t0) REVERT: A 312 LYS cc_start: 0.8264 (ttmt) cc_final: 0.7861 (tttt) REVERT: A 325 TYR cc_start: 0.8749 (m-80) cc_final: 0.8514 (m-80) REVERT: A 348 ASP cc_start: 0.9100 (t0) cc_final: 0.8864 (t0) REVERT: A 491 GLU cc_start: 0.7271 (mt-10) cc_final: 0.6943 (mp0) REVERT: A 547 HIS cc_start: 0.8299 (m-70) cc_final: 0.7991 (m90) REVERT: B 44 ARG cc_start: 0.7954 (mmm-85) cc_final: 0.7632 (ttm-80) REVERT: B 48 LEU cc_start: 0.8808 (OUTLIER) cc_final: 0.8604 (pp) REVERT: B 127 GLN cc_start: 0.8423 (OUTLIER) cc_final: 0.8180 (mt0) REVERT: B 160 ASP cc_start: 0.7552 (t0) cc_final: 0.7225 (t0) REVERT: B 171 ARG cc_start: 0.8011 (ttm-80) cc_final: 0.7500 (tmm-80) REVERT: B 183 ASN cc_start: 0.8184 (m-40) cc_final: 0.7696 (t0) REVERT: B 229 ASN cc_start: 0.8664 (t0) cc_final: 0.8041 (t0) REVERT: B 233 PHE cc_start: 0.8196 (OUTLIER) cc_final: 0.7476 (m-10) REVERT: B 236 GLU cc_start: 0.6281 (pp20) cc_final: 0.5879 (pp20) REVERT: B 250 LEU cc_start: 0.8846 (OUTLIER) cc_final: 0.8568 (tp) REVERT: C 118 ARG cc_start: 0.7556 (ttt180) cc_final: 0.6942 (ttt180) REVERT: C 157 GLU cc_start: 0.7553 (mp0) cc_final: 0.7037 (mp0) REVERT: C 169 GLN cc_start: 0.6953 (mp10) cc_final: 0.6063 (mp10) REVERT: C 171 ARG cc_start: 0.8050 (ttm-80) cc_final: 0.7581 (tmm-80) REVERT: C 172 MET cc_start: 0.8754 (tpt) cc_final: 0.8341 (tpt) REVERT: C 234 LYS cc_start: 0.8362 (ttmm) cc_final: 0.8133 (ttpp) REVERT: C 335 ASP cc_start: 0.7701 (t0) cc_final: 0.7126 (t0) REVERT: C 342 ASN cc_start: 0.8865 (t0) cc_final: 0.8515 (t0) REVERT: C 358 ASN cc_start: 0.8420 (p0) cc_final: 0.8089 (p0) REVERT: D 36 ASN cc_start: 0.8375 (t0) cc_final: 0.7917 (t0) REVERT: D 44 ARG cc_start: 0.7866 (mmm160) cc_final: 0.7469 (ttm-80) REVERT: D 79 MET cc_start: 0.7748 (mmm) cc_final: 0.7381 (mpp) REVERT: D 109 ASN cc_start: 0.8678 (t0) cc_final: 0.8231 (t0) REVERT: D 115 GLU cc_start: 0.7639 (tm-30) cc_final: 0.7375 (tm-30) REVERT: D 125 LYS cc_start: 0.9183 (tppt) cc_final: 0.8722 (tppp) REVERT: D 169 GLN cc_start: 0.7424 (OUTLIER) cc_final: 0.7045 (mp10) REVERT: D 171 ARG cc_start: 0.7965 (ttm-80) cc_final: 0.7341 (tmm-80) REVERT: D 183 ASN cc_start: 0.8287 (m-40) cc_final: 0.7930 (t0) REVERT: D 233 PHE cc_start: 0.8285 (OUTLIER) cc_final: 0.7768 (m-10) REVERT: D 283 LEU cc_start: 0.8532 (OUTLIER) cc_final: 0.8218 (mp) REVERT: D 344 GLN cc_start: 0.8887 (tt0) cc_final: 0.8679 (pp30) REVERT: D 405 LEU cc_start: 0.7417 (OUTLIER) cc_final: 0.6786 (mt) REVERT: D 442 GLU cc_start: 0.7617 (tm-30) cc_final: 0.7111 (tm-30) REVERT: D 516 SER cc_start: 0.8802 (t) cc_final: 0.8502 (t) REVERT: E 15 GLN cc_start: 0.8568 (tp40) cc_final: 0.7529 (tp40) REVERT: E 22 LYS cc_start: 0.8473 (mttp) cc_final: 0.8266 (mtmm) REVERT: E 42 MET cc_start: 0.8559 (pmm) cc_final: 0.8331 (pmm) REVERT: E 48 LEU cc_start: 0.8967 (OUTLIER) cc_final: 0.8633 (pp) REVERT: E 148 LEU cc_start: 0.8758 (OUTLIER) cc_final: 0.8317 (mp) REVERT: E 157 GLU cc_start: 0.7536 (mp0) cc_final: 0.7011 (mp0) REVERT: E 171 ARG cc_start: 0.8089 (ttm-80) cc_final: 0.7859 (ttp80) REVERT: E 180 LEU cc_start: 0.8803 (OUTLIER) cc_final: 0.8468 (tm) REVERT: E 193 ASP cc_start: 0.7940 (OUTLIER) cc_final: 0.7386 (p0) REVERT: E 200 GLN cc_start: 0.9215 (OUTLIER) cc_final: 0.8594 (tm-30) REVERT: E 232 ASN cc_start: 0.8930 (t0) cc_final: 0.8551 (t0) REVERT: E 287 ASP cc_start: 0.7300 (OUTLIER) cc_final: 0.6735 (p0) REVERT: E 301 MET cc_start: 0.7600 (tpp) cc_final: 0.7082 (tpp) REVERT: E 335 ASP cc_start: 0.7823 (t0) cc_final: 0.7191 (t0) REVERT: E 547 HIS cc_start: 0.8053 (m-70) cc_final: 0.7779 (m90) REVERT: F 48 LEU cc_start: 0.8919 (OUTLIER) cc_final: 0.8702 (pp) REVERT: F 115 GLU cc_start: 0.7596 (tm-30) cc_final: 0.7144 (tm-30) REVERT: F 145 ASN cc_start: 0.8652 (p0) cc_final: 0.8348 (p0) REVERT: F 169 GLN cc_start: 0.6695 (mp10) cc_final: 0.6387 (mp10) REVERT: F 180 LEU cc_start: 0.9005 (OUTLIER) cc_final: 0.8764 (tm) REVERT: F 183 ASN cc_start: 0.8265 (m-40) cc_final: 0.7835 (t0) REVERT: F 200 GLN cc_start: 0.9147 (OUTLIER) cc_final: 0.8709 (tm-30) REVERT: F 229 ASN cc_start: 0.8716 (m-40) cc_final: 0.8478 (t0) REVERT: F 233 PHE cc_start: 0.8388 (OUTLIER) cc_final: 0.7015 (m-10) REVERT: F 358 ASN cc_start: 0.7979 (OUTLIER) cc_final: 0.7570 (p0) REVERT: F 410 GLU cc_start: 0.7414 (pt0) cc_final: 0.6972 (pt0) REVERT: G 157 GLU cc_start: 0.7413 (mp0) cc_final: 0.6879 (mp0) REVERT: G 209 LEU cc_start: 0.9317 (OUTLIER) cc_final: 0.9078 (tm) REVERT: G 236 GLU cc_start: 0.6516 (pp20) cc_final: 0.6155 (pp20) REVERT: G 309 LEU cc_start: 0.8762 (OUTLIER) cc_final: 0.8473 (tm) REVERT: G 342 ASN cc_start: 0.9052 (t0) cc_final: 0.8753 (t0) REVERT: G 442 GLU cc_start: 0.7348 (tm-30) cc_final: 0.6974 (tm-30) REVERT: G 547 HIS cc_start: 0.8614 (m-70) cc_final: 0.8261 (m90) REVERT: H 83 ILE cc_start: 0.9050 (mp) cc_final: 0.8804 (mt) REVERT: H 125 LYS cc_start: 0.9002 (tppt) cc_final: 0.8518 (tppp) REVERT: H 156 LYS cc_start: 0.8956 (tttm) cc_final: 0.8748 (tppt) REVERT: H 232 ASN cc_start: 0.8681 (t0) cc_final: 0.8429 (t0) REVERT: H 233 PHE cc_start: 0.8434 (OUTLIER) cc_final: 0.7894 (m-10) REVERT: H 261 ILE cc_start: 0.9123 (pt) cc_final: 0.8915 (pt) REVERT: H 283 LEU cc_start: 0.8536 (OUTLIER) cc_final: 0.8209 (mp) REVERT: H 318 GLU cc_start: 0.7654 (tm-30) cc_final: 0.7270 (tm-30) REVERT: H 342 ASN cc_start: 0.8881 (t0) cc_final: 0.8553 (t0) REVERT: H 383 LEU cc_start: 0.6601 (OUTLIER) cc_final: 0.6382 (tt) REVERT: H 491 GLU cc_start: 0.7682 (mt-10) cc_final: 0.7386 (mp0) REVERT: H 570 SER cc_start: 0.9291 (m) cc_final: 0.8985 (p) REVERT: I 35 ASP cc_start: 0.8264 (t0) cc_final: 0.7988 (t0) REVERT: I 131 THR cc_start: 0.8881 (OUTLIER) cc_final: 0.8624 (m) REVERT: I 157 GLU cc_start: 0.7620 (mp0) cc_final: 0.7101 (mp0) REVERT: I 171 ARG cc_start: 0.8066 (ttm-80) cc_final: 0.7824 (ttp80) REVERT: I 180 LEU cc_start: 0.8953 (OUTLIER) cc_final: 0.8672 (tm) REVERT: I 200 GLN cc_start: 0.9189 (OUTLIER) cc_final: 0.8537 (tm-30) REVERT: I 217 SER cc_start: 0.8935 (m) cc_final: 0.8716 (p) REVERT: I 232 ASN cc_start: 0.8894 (t0) cc_final: 0.8606 (t0) REVERT: I 312 LYS cc_start: 0.8437 (ttmt) cc_final: 0.7954 (ttpp) REVERT: I 358 ASN cc_start: 0.8149 (OUTLIER) cc_final: 0.7536 (p0) REVERT: I 383 LEU cc_start: 0.6004 (OUTLIER) cc_final: 0.5596 (tt) REVERT: J 150 LEU cc_start: 0.9245 (OUTLIER) cc_final: 0.8922 (mp) REVERT: J 157 GLU cc_start: 0.7589 (mp0) cc_final: 0.6988 (mp0) REVERT: J 180 LEU cc_start: 0.9002 (OUTLIER) cc_final: 0.8775 (tm) REVERT: J 200 GLN cc_start: 0.9216 (OUTLIER) cc_final: 0.8712 (tm-30) REVERT: J 232 ASN cc_start: 0.8663 (t0) cc_final: 0.8439 (t0) REVERT: J 233 PHE cc_start: 0.8271 (OUTLIER) cc_final: 0.7126 (m-10) REVERT: J 250 LEU cc_start: 0.8814 (OUTLIER) cc_final: 0.8577 (tp) REVERT: J 283 LEU cc_start: 0.8569 (mm) cc_final: 0.8320 (mp) REVERT: J 335 ASP cc_start: 0.7579 (t0) cc_final: 0.7056 (t0) REVERT: J 358 ASN cc_start: 0.8094 (OUTLIER) cc_final: 0.7595 (p0) REVERT: J 476 ASN cc_start: 0.8651 (m-40) cc_final: 0.8423 (m-40) REVERT: K 129 ILE cc_start: 0.8496 (OUTLIER) cc_final: 0.8049 (mm) REVERT: K 157 GLU cc_start: 0.7673 (mp0) cc_final: 0.7124 (mp0) REVERT: K 169 GLN cc_start: 0.6367 (mp10) cc_final: 0.5257 (mp10) REVERT: K 182 LEU cc_start: 0.9334 (tt) cc_final: 0.9094 (tp) REVERT: K 209 LEU cc_start: 0.9194 (OUTLIER) cc_final: 0.8889 (tm) REVERT: K 217 SER cc_start: 0.8903 (m) cc_final: 0.8487 (p) REVERT: K 232 ASN cc_start: 0.8684 (t0) cc_final: 0.8413 (t0) REVERT: K 257 ARG cc_start: 0.8614 (OUTLIER) cc_final: 0.8251 (ptt-90) REVERT: K 283 LEU cc_start: 0.8774 (OUTLIER) cc_final: 0.8523 (mt) REVERT: K 309 LEU cc_start: 0.8759 (OUTLIER) cc_final: 0.8485 (tm) REVERT: K 312 LYS cc_start: 0.8386 (ttmt) cc_final: 0.7921 (ttpp) REVERT: K 335 ASP cc_start: 0.7760 (t0) cc_final: 0.7193 (t0) REVERT: K 337 ASN cc_start: 0.7501 (p0) cc_final: 0.7185 (p0) REVERT: K 342 ASN cc_start: 0.9096 (t0) cc_final: 0.8763 (t0) REVERT: K 405 LEU cc_start: 0.7200 (OUTLIER) cc_final: 0.6584 (mt) REVERT: K 547 HIS cc_start: 0.8508 (m-70) cc_final: 0.8255 (m90) REVERT: L 46 MET cc_start: 0.8134 (mmp) cc_final: 0.7768 (mmm) REVERT: L 125 LYS cc_start: 0.8966 (tppt) cc_final: 0.8454 (tppp) REVERT: L 129 ILE cc_start: 0.8897 (pp) cc_final: 0.8520 (mm) REVERT: L 171 ARG cc_start: 0.8087 (ttm-80) cc_final: 0.7394 (tmm-80) REVERT: L 183 ASN cc_start: 0.8316 (t0) cc_final: 0.7435 (t0) REVERT: L 217 SER cc_start: 0.9102 (m) cc_final: 0.8832 (p) REVERT: L 233 PHE cc_start: 0.8186 (OUTLIER) cc_final: 0.7741 (m-10) REVERT: L 356 MET cc_start: 0.7373 (ptm) cc_final: 0.7007 (ptm) REVERT: L 491 GLU cc_start: 0.8081 (mp0) cc_final: 0.7740 (mp0) REVERT: M 19 ASN cc_start: 0.9042 (m-40) cc_final: 0.8834 (m110) REVERT: M 42 MET cc_start: 0.8408 (pmm) cc_final: 0.8204 (pmm) REVERT: M 102 LEU cc_start: 0.8484 (OUTLIER) cc_final: 0.8216 (tp) REVERT: M 104 LEU cc_start: 0.7469 (OUTLIER) cc_final: 0.7227 (tt) REVERT: M 131 THR cc_start: 0.8865 (OUTLIER) cc_final: 0.8547 (m) REVERT: M 145 ASN cc_start: 0.8247 (OUTLIER) cc_final: 0.7950 (p0) REVERT: M 157 GLU cc_start: 0.7556 (mp0) cc_final: 0.7116 (mp0) REVERT: M 180 LEU cc_start: 0.8902 (OUTLIER) cc_final: 0.8615 (tm) REVERT: M 183 ASN cc_start: 0.8447 (t0) cc_final: 0.8098 (t0) REVERT: M 232 ASN cc_start: 0.8882 (t0) cc_final: 0.8675 (t0) REVERT: M 233 PHE cc_start: 0.8102 (OUTLIER) cc_final: 0.7895 (m-10) REVERT: M 277 GLN cc_start: 0.8398 (tp40) cc_final: 0.8169 (tp40) REVERT: M 312 LYS cc_start: 0.8213 (ttmt) cc_final: 0.7835 (ttpp) REVERT: M 325 TYR cc_start: 0.8759 (m-80) cc_final: 0.8458 (m-80) REVERT: M 383 LEU cc_start: 0.5945 (OUTLIER) cc_final: 0.5588 (tt) REVERT: M 547 HIS cc_start: 0.8061 (m-70) cc_final: 0.7751 (m90) REVERT: N 127 GLN cc_start: 0.8222 (OUTLIER) cc_final: 0.7763 (mm110) REVERT: N 180 LEU cc_start: 0.9147 (OUTLIER) cc_final: 0.8825 (tm) REVERT: N 183 ASN cc_start: 0.7980 (OUTLIER) cc_final: 0.7666 (t0) REVERT: N 232 ASN cc_start: 0.8762 (t0) cc_final: 0.8526 (t0) REVERT: N 233 PHE cc_start: 0.8371 (OUTLIER) cc_final: 0.7422 (m-10) REVERT: N 250 LEU cc_start: 0.8811 (OUTLIER) cc_final: 0.8501 (tp) REVERT: N 283 LEU cc_start: 0.8570 (mm) cc_final: 0.8298 (mp) REVERT: N 325 TYR cc_start: 0.8708 (OUTLIER) cc_final: 0.8308 (m-80) REVERT: N 333 CYS cc_start: 0.6201 (t) cc_final: 0.5819 (t) REVERT: N 358 ASN cc_start: 0.8120 (OUTLIER) cc_final: 0.7611 (p0) REVERT: O 40 VAL cc_start: 0.9267 (m) cc_final: 0.8996 (p) REVERT: O 44 ARG cc_start: 0.8020 (mmm160) cc_final: 0.7758 (ttm-80) REVERT: O 79 MET cc_start: 0.7989 (mmm) cc_final: 0.7778 (mmm) REVERT: O 157 GLU cc_start: 0.7599 (mp0) cc_final: 0.7128 (mp0) REVERT: O 172 MET cc_start: 0.8837 (tpt) cc_final: 0.8394 (tpt) REVERT: O 232 ASN cc_start: 0.8682 (t0) cc_final: 0.8407 (t0) REVERT: O 283 LEU cc_start: 0.8368 (OUTLIER) cc_final: 0.8095 (mt) REVERT: O 312 LYS cc_start: 0.8388 (ttmt) cc_final: 0.8019 (tttt) REVERT: O 342 ASN cc_start: 0.8712 (t0) cc_final: 0.8380 (t0) REVERT: P 115 GLU cc_start: 0.7669 (tm-30) cc_final: 0.7363 (tm-30) REVERT: P 144 ILE cc_start: 0.8227 (OUTLIER) cc_final: 0.7817 (pt) REVERT: P 148 LEU cc_start: 0.8567 (OUTLIER) cc_final: 0.8276 (mp) REVERT: P 149 GLU cc_start: 0.8322 (OUTLIER) cc_final: 0.7987 (pt0) REVERT: P 169 GLN cc_start: 0.7561 (OUTLIER) cc_final: 0.7136 (mp10) REVERT: P 183 ASN cc_start: 0.8238 (m-40) cc_final: 0.7809 (t0) REVERT: P 232 ASN cc_start: 0.8825 (t0) cc_final: 0.8566 (t0) REVERT: P 233 PHE cc_start: 0.8369 (OUTLIER) cc_final: 0.7722 (m-10) REVERT: P 342 ASN cc_start: 0.8782 (t0) cc_final: 0.8533 (t0) outliers start: 660 outliers final: 538 residues processed: 2308 average time/residue: 0.5721 time to fit residues: 2354.1543 Evaluate side-chains 2485 residues out of total 7648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 604 poor density : 1881 time to evaluate : 5.864 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 VAL Chi-restraints excluded: chain A residue 37 LEU Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 48 LEU Chi-restraints excluded: chain A residue 57 GLU Chi-restraints excluded: chain A residue 69 THR Chi-restraints excluded: chain A residue 84 LEU Chi-restraints excluded: chain A residue 94 THR Chi-restraints excluded: chain A residue 95 SER Chi-restraints excluded: chain A residue 102 LEU Chi-restraints excluded: chain A residue 124 VAL Chi-restraints excluded: chain A residue 129 ILE Chi-restraints excluded: chain A residue 133 VAL Chi-restraints excluded: chain A residue 142 VAL Chi-restraints excluded: chain A residue 148 LEU Chi-restraints excluded: chain A residue 149 GLU Chi-restraints excluded: chain A residue 163 ASP Chi-restraints excluded: chain A residue 165 LEU Chi-restraints excluded: chain A residue 180 LEU Chi-restraints excluded: chain A residue 233 PHE Chi-restraints excluded: chain A residue 244 VAL Chi-restraints excluded: chain A residue 246 THR Chi-restraints excluded: chain A residue 258 VAL Chi-restraints excluded: chain A residue 270 ILE Chi-restraints excluded: chain A residue 309 LEU Chi-restraints excluded: chain A residue 317 VAL Chi-restraints excluded: chain A residue 336 LEU Chi-restraints excluded: chain A residue 347 THR Chi-restraints excluded: chain A residue 378 LEU Chi-restraints excluded: chain A residue 380 CYS Chi-restraints excluded: chain A residue 405 LEU Chi-restraints excluded: chain A residue 490 PHE Chi-restraints excluded: chain A residue 495 VAL Chi-restraints excluded: chain A residue 497 VAL Chi-restraints excluded: chain A residue 516 SER Chi-restraints excluded: chain A residue 517 CYS Chi-restraints excluded: chain A residue 558 SER Chi-restraints excluded: chain A residue 561 VAL Chi-restraints excluded: chain B residue 23 LEU Chi-restraints excluded: chain B residue 45 VAL Chi-restraints excluded: chain B residue 48 LEU Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 94 THR Chi-restraints excluded: chain B residue 95 SER Chi-restraints excluded: chain B residue 97 SER Chi-restraints excluded: chain B residue 115 GLU Chi-restraints excluded: chain B residue 122 LEU Chi-restraints excluded: chain B residue 127 GLN Chi-restraints excluded: chain B residue 130 THR Chi-restraints excluded: chain B residue 142 VAL Chi-restraints excluded: chain B residue 148 LEU Chi-restraints excluded: chain B residue 149 GLU Chi-restraints excluded: chain B residue 209 LEU Chi-restraints excluded: chain B residue 222 SER Chi-restraints excluded: chain B residue 233 PHE Chi-restraints excluded: chain B residue 244 VAL Chi-restraints excluded: chain B residue 246 THR Chi-restraints excluded: chain B residue 250 LEU Chi-restraints excluded: chain B residue 258 VAL Chi-restraints excluded: chain B residue 261 ILE Chi-restraints excluded: chain B residue 270 ILE Chi-restraints excluded: chain B residue 284 VAL Chi-restraints excluded: chain B residue 309 LEU Chi-restraints excluded: chain B residue 327 PHE Chi-restraints excluded: chain B residue 329 THR Chi-restraints excluded: chain B residue 347 THR Chi-restraints excluded: chain B residue 378 LEU Chi-restraints excluded: chain B residue 380 CYS Chi-restraints excluded: chain B residue 405 LEU Chi-restraints excluded: chain B residue 490 PHE Chi-restraints excluded: chain B residue 495 VAL Chi-restraints excluded: chain B residue 551 ILE Chi-restraints excluded: chain B residue 584 LEU Chi-restraints excluded: chain C residue 28 VAL Chi-restraints excluded: chain C residue 45 VAL Chi-restraints excluded: chain C residue 57 GLU Chi-restraints excluded: chain C residue 69 THR Chi-restraints excluded: chain C residue 102 LEU Chi-restraints excluded: chain C residue 113 SER Chi-restraints excluded: chain C residue 115 GLU Chi-restraints excluded: chain C residue 130 THR Chi-restraints excluded: chain C residue 133 VAL Chi-restraints excluded: chain C residue 142 VAL Chi-restraints excluded: chain C residue 145 ASN Chi-restraints excluded: chain C residue 149 GLU Chi-restraints excluded: chain C residue 186 THR Chi-restraints excluded: chain C residue 189 THR Chi-restraints excluded: chain C residue 193 ASP Chi-restraints excluded: chain C residue 199 ILE Chi-restraints excluded: chain C residue 230 THR Chi-restraints excluded: chain C residue 246 THR Chi-restraints excluded: chain C residue 309 LEU Chi-restraints excluded: chain C residue 327 PHE Chi-restraints excluded: chain C residue 336 LEU Chi-restraints excluded: chain C residue 347 THR Chi-restraints excluded: chain C residue 364 VAL Chi-restraints excluded: chain C residue 378 LEU Chi-restraints excluded: chain C residue 380 CYS Chi-restraints excluded: chain C residue 390 THR Chi-restraints excluded: chain C residue 405 LEU Chi-restraints excluded: chain C residue 490 PHE Chi-restraints excluded: chain C residue 495 VAL Chi-restraints excluded: chain C residue 497 VAL Chi-restraints excluded: chain C residue 551 ILE Chi-restraints excluded: chain C residue 558 SER Chi-restraints excluded: chain C residue 561 VAL Chi-restraints excluded: chain D residue 28 VAL Chi-restraints excluded: chain D residue 45 VAL Chi-restraints excluded: chain D residue 49 THR Chi-restraints excluded: chain D residue 56 THR Chi-restraints excluded: chain D residue 57 GLU Chi-restraints excluded: chain D residue 69 THR Chi-restraints excluded: chain D residue 84 LEU Chi-restraints excluded: chain D residue 102 LEU Chi-restraints excluded: chain D residue 113 SER Chi-restraints excluded: chain D residue 122 LEU Chi-restraints excluded: chain D residue 124 VAL Chi-restraints excluded: chain D residue 129 ILE Chi-restraints excluded: chain D residue 133 VAL Chi-restraints excluded: chain D residue 142 VAL Chi-restraints excluded: chain D residue 145 ASN Chi-restraints excluded: chain D residue 149 GLU Chi-restraints excluded: chain D residue 150 LEU Chi-restraints excluded: chain D residue 151 SER Chi-restraints excluded: chain D residue 169 GLN Chi-restraints excluded: chain D residue 190 THR Chi-restraints excluded: chain D residue 191 SER Chi-restraints excluded: chain D residue 209 LEU Chi-restraints excluded: chain D residue 222 SER Chi-restraints excluded: chain D residue 230 THR Chi-restraints excluded: chain D residue 233 PHE Chi-restraints excluded: chain D residue 246 THR Chi-restraints excluded: chain D residue 270 ILE Chi-restraints excluded: chain D residue 283 LEU Chi-restraints excluded: chain D residue 309 LEU Chi-restraints excluded: chain D residue 317 VAL Chi-restraints excluded: chain D residue 327 PHE Chi-restraints excluded: chain D residue 329 THR Chi-restraints excluded: chain D residue 336 LEU Chi-restraints excluded: chain D residue 353 GLU Chi-restraints excluded: chain D residue 364 VAL Chi-restraints excluded: chain D residue 378 LEU Chi-restraints excluded: chain D residue 380 CYS Chi-restraints excluded: chain D residue 390 THR Chi-restraints excluded: chain D residue 405 LEU Chi-restraints excluded: chain D residue 490 PHE Chi-restraints excluded: chain D residue 495 VAL Chi-restraints excluded: chain D residue 550 LEU Chi-restraints excluded: chain D residue 551 ILE Chi-restraints excluded: chain D residue 561 VAL Chi-restraints excluded: chain D residue 563 SER Chi-restraints excluded: chain D residue 584 LEU Chi-restraints excluded: chain D residue 585 MET Chi-restraints excluded: chain E residue 28 VAL Chi-restraints excluded: chain E residue 45 VAL Chi-restraints excluded: chain E residue 48 LEU Chi-restraints excluded: chain E residue 69 THR Chi-restraints excluded: chain E residue 113 SER Chi-restraints excluded: chain E residue 129 ILE Chi-restraints excluded: chain E residue 131 THR Chi-restraints excluded: chain E residue 133 VAL Chi-restraints excluded: chain E residue 142 VAL Chi-restraints excluded: chain E residue 145 ASN Chi-restraints excluded: chain E residue 148 LEU Chi-restraints excluded: chain E residue 180 LEU Chi-restraints excluded: chain E residue 193 ASP Chi-restraints excluded: chain E residue 200 GLN Chi-restraints excluded: chain E residue 230 THR Chi-restraints excluded: chain E residue 233 PHE Chi-restraints excluded: chain E residue 246 THR Chi-restraints excluded: chain E residue 270 ILE Chi-restraints excluded: chain E residue 287 ASP Chi-restraints excluded: chain E residue 309 LEU Chi-restraints excluded: chain E residue 317 VAL Chi-restraints excluded: chain E residue 336 LEU Chi-restraints excluded: chain E residue 347 THR Chi-restraints excluded: chain E residue 378 LEU Chi-restraints excluded: chain E residue 380 CYS Chi-restraints excluded: chain E residue 405 LEU Chi-restraints excluded: chain E residue 490 PHE Chi-restraints excluded: chain E residue 495 VAL Chi-restraints excluded: chain E residue 497 VAL Chi-restraints excluded: chain E residue 561 VAL Chi-restraints excluded: chain F residue 17 CYS Chi-restraints excluded: chain F residue 48 LEU Chi-restraints excluded: chain F residue 70 ILE Chi-restraints excluded: chain F residue 84 LEU Chi-restraints excluded: chain F residue 94 THR Chi-restraints excluded: chain F residue 95 SER Chi-restraints excluded: chain F residue 113 SER Chi-restraints excluded: chain F residue 124 VAL Chi-restraints excluded: chain F residue 142 VAL Chi-restraints excluded: chain F residue 148 LEU Chi-restraints excluded: chain F residue 149 GLU Chi-restraints excluded: chain F residue 151 SER Chi-restraints excluded: chain F residue 180 LEU Chi-restraints excluded: chain F residue 186 THR Chi-restraints excluded: chain F residue 189 THR Chi-restraints excluded: chain F residue 190 THR Chi-restraints excluded: chain F residue 192 VAL Chi-restraints excluded: chain F residue 200 GLN Chi-restraints excluded: chain F residue 209 LEU Chi-restraints excluded: chain F residue 233 PHE Chi-restraints excluded: chain F residue 244 VAL Chi-restraints excluded: chain F residue 246 THR Chi-restraints excluded: chain F residue 261 ILE Chi-restraints excluded: chain F residue 270 ILE Chi-restraints excluded: chain F residue 309 LEU Chi-restraints excluded: chain F residue 327 PHE Chi-restraints excluded: chain F residue 347 THR Chi-restraints excluded: chain F residue 358 ASN Chi-restraints excluded: chain F residue 378 LEU Chi-restraints excluded: chain F residue 380 CYS Chi-restraints excluded: chain F residue 479 SER Chi-restraints excluded: chain F residue 497 VAL Chi-restraints excluded: chain G residue 28 VAL Chi-restraints excluded: chain G residue 45 VAL Chi-restraints excluded: chain G residue 47 GLU Chi-restraints excluded: chain G residue 69 THR Chi-restraints excluded: chain G residue 102 LEU Chi-restraints excluded: chain G residue 113 SER Chi-restraints excluded: chain G residue 115 GLU Chi-restraints excluded: chain G residue 130 THR Chi-restraints excluded: chain G residue 133 VAL Chi-restraints excluded: chain G residue 142 VAL Chi-restraints excluded: chain G residue 145 ASN Chi-restraints excluded: chain G residue 163 ASP Chi-restraints excluded: chain G residue 189 THR Chi-restraints excluded: chain G residue 193 ASP Chi-restraints excluded: chain G residue 199 ILE Chi-restraints excluded: chain G residue 200 GLN Chi-restraints excluded: chain G residue 209 LEU Chi-restraints excluded: chain G residue 230 THR Chi-restraints excluded: chain G residue 233 PHE Chi-restraints excluded: chain G residue 246 THR Chi-restraints excluded: chain G residue 250 LEU Chi-restraints excluded: chain G residue 257 ARG Chi-restraints excluded: chain G residue 305 LEU Chi-restraints excluded: chain G residue 309 LEU Chi-restraints excluded: chain G residue 317 VAL Chi-restraints excluded: chain G residue 327 PHE Chi-restraints excluded: chain G residue 336 LEU Chi-restraints excluded: chain G residue 347 THR Chi-restraints excluded: chain G residue 364 VAL Chi-restraints excluded: chain G residue 378 LEU Chi-restraints excluded: chain G residue 380 CYS Chi-restraints excluded: chain G residue 390 THR Chi-restraints excluded: chain G residue 405 LEU Chi-restraints excluded: chain G residue 435 VAL Chi-restraints excluded: chain G residue 490 PHE Chi-restraints excluded: chain G residue 551 ILE Chi-restraints excluded: chain G residue 561 VAL Chi-restraints excluded: chain H residue 28 VAL Chi-restraints excluded: chain H residue 40 VAL Chi-restraints excluded: chain H residue 48 LEU Chi-restraints excluded: chain H residue 69 THR Chi-restraints excluded: chain H residue 84 LEU Chi-restraints excluded: chain H residue 122 LEU Chi-restraints excluded: chain H residue 124 VAL Chi-restraints excluded: chain H residue 129 ILE Chi-restraints excluded: chain H residue 130 THR Chi-restraints excluded: chain H residue 133 VAL Chi-restraints excluded: chain H residue 148 LEU Chi-restraints excluded: chain H residue 151 SER Chi-restraints excluded: chain H residue 163 ASP Chi-restraints excluded: chain H residue 182 LEU Chi-restraints excluded: chain H residue 190 THR Chi-restraints excluded: chain H residue 199 ILE Chi-restraints excluded: chain H residue 222 SER Chi-restraints excluded: chain H residue 230 THR Chi-restraints excluded: chain H residue 233 PHE Chi-restraints excluded: chain H residue 246 THR Chi-restraints excluded: chain H residue 270 ILE Chi-restraints excluded: chain H residue 283 LEU Chi-restraints excluded: chain H residue 284 VAL Chi-restraints excluded: chain H residue 289 SER Chi-restraints excluded: chain H residue 317 VAL Chi-restraints excluded: chain H residue 327 PHE Chi-restraints excluded: chain H residue 336 LEU Chi-restraints excluded: chain H residue 347 THR Chi-restraints excluded: chain H residue 364 VAL Chi-restraints excluded: chain H residue 378 LEU Chi-restraints excluded: chain H residue 380 CYS Chi-restraints excluded: chain H residue 383 LEU Chi-restraints excluded: chain H residue 405 LEU Chi-restraints excluded: chain H residue 489 LEU Chi-restraints excluded: chain H residue 490 PHE Chi-restraints excluded: chain H residue 497 VAL Chi-restraints excluded: chain H residue 517 CYS Chi-restraints excluded: chain H residue 550 LEU Chi-restraints excluded: chain H residue 551 ILE Chi-restraints excluded: chain H residue 561 VAL Chi-restraints excluded: chain I residue 28 VAL Chi-restraints excluded: chain I residue 37 LEU Chi-restraints excluded: chain I residue 45 VAL Chi-restraints excluded: chain I residue 47 GLU Chi-restraints excluded: chain I residue 57 GLU Chi-restraints excluded: chain I residue 70 ILE Chi-restraints excluded: chain I residue 78 GLU Chi-restraints excluded: chain I residue 84 LEU Chi-restraints excluded: chain I residue 124 VAL Chi-restraints excluded: chain I residue 131 THR Chi-restraints excluded: chain I residue 133 VAL Chi-restraints excluded: chain I residue 142 VAL Chi-restraints excluded: chain I residue 145 ASN Chi-restraints excluded: chain I residue 148 LEU Chi-restraints excluded: chain I residue 163 ASP Chi-restraints excluded: chain I residue 180 LEU Chi-restraints excluded: chain I residue 200 GLN Chi-restraints excluded: chain I residue 230 THR Chi-restraints excluded: chain I residue 233 PHE Chi-restraints excluded: chain I residue 246 THR Chi-restraints excluded: chain I residue 270 ILE Chi-restraints excluded: chain I residue 280 THR Chi-restraints excluded: chain I residue 289 SER Chi-restraints excluded: chain I residue 309 LEU Chi-restraints excluded: chain I residue 317 VAL Chi-restraints excluded: chain I residue 327 PHE Chi-restraints excluded: chain I residue 336 LEU Chi-restraints excluded: chain I residue 347 THR Chi-restraints excluded: chain I residue 358 ASN Chi-restraints excluded: chain I residue 364 VAL Chi-restraints excluded: chain I residue 378 LEU Chi-restraints excluded: chain I residue 380 CYS Chi-restraints excluded: chain I residue 383 LEU Chi-restraints excluded: chain I residue 405 LEU Chi-restraints excluded: chain I residue 490 PHE Chi-restraints excluded: chain I residue 495 VAL Chi-restraints excluded: chain I residue 497 VAL Chi-restraints excluded: chain I residue 558 SER Chi-restraints excluded: chain I residue 563 SER Chi-restraints excluded: chain J residue 40 VAL Chi-restraints excluded: chain J residue 45 VAL Chi-restraints excluded: chain J residue 48 LEU Chi-restraints excluded: chain J residue 49 THR Chi-restraints excluded: chain J residue 84 LEU Chi-restraints excluded: chain J residue 94 THR Chi-restraints excluded: chain J residue 95 SER Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 133 VAL Chi-restraints excluded: chain J residue 142 VAL Chi-restraints excluded: chain J residue 148 LEU Chi-restraints excluded: chain J residue 150 LEU Chi-restraints excluded: chain J residue 163 ASP Chi-restraints excluded: chain J residue 180 LEU Chi-restraints excluded: chain J residue 186 THR Chi-restraints excluded: chain J residue 189 THR Chi-restraints excluded: chain J residue 190 THR Chi-restraints excluded: chain J residue 200 GLN Chi-restraints excluded: chain J residue 209 LEU Chi-restraints excluded: chain J residue 230 THR Chi-restraints excluded: chain J residue 233 PHE Chi-restraints excluded: chain J residue 244 VAL Chi-restraints excluded: chain J residue 246 THR Chi-restraints excluded: chain J residue 250 LEU Chi-restraints excluded: chain J residue 258 VAL Chi-restraints excluded: chain J residue 270 ILE Chi-restraints excluded: chain J residue 284 VAL Chi-restraints excluded: chain J residue 309 LEU Chi-restraints excluded: chain J residue 317 VAL Chi-restraints excluded: chain J residue 327 PHE Chi-restraints excluded: chain J residue 347 THR Chi-restraints excluded: chain J residue 358 ASN Chi-restraints excluded: chain J residue 364 VAL Chi-restraints excluded: chain J residue 378 LEU Chi-restraints excluded: chain J residue 380 CYS Chi-restraints excluded: chain J residue 405 LEU Chi-restraints excluded: chain J residue 435 VAL Chi-restraints excluded: chain J residue 490 PHE Chi-restraints excluded: chain J residue 495 VAL Chi-restraints excluded: chain J residue 497 VAL Chi-restraints excluded: chain J residue 517 CYS Chi-restraints excluded: chain J residue 584 LEU Chi-restraints excluded: chain J residue 585 MET Chi-restraints excluded: chain K residue 28 VAL Chi-restraints excluded: chain K residue 45 VAL Chi-restraints excluded: chain K residue 48 LEU Chi-restraints excluded: chain K residue 49 THR Chi-restraints excluded: chain K residue 57 GLU Chi-restraints excluded: chain K residue 102 LEU Chi-restraints excluded: chain K residue 113 SER Chi-restraints excluded: chain K residue 129 ILE Chi-restraints excluded: chain K residue 130 THR Chi-restraints excluded: chain K residue 133 VAL Chi-restraints excluded: chain K residue 142 VAL Chi-restraints excluded: chain K residue 148 LEU Chi-restraints excluded: chain K residue 189 THR Chi-restraints excluded: chain K residue 191 SER Chi-restraints excluded: chain K residue 199 ILE Chi-restraints excluded: chain K residue 209 LEU Chi-restraints excluded: chain K residue 230 THR Chi-restraints excluded: chain K residue 233 PHE Chi-restraints excluded: chain K residue 244 VAL Chi-restraints excluded: chain K residue 246 THR Chi-restraints excluded: chain K residue 257 ARG Chi-restraints excluded: chain K residue 283 LEU Chi-restraints excluded: chain K residue 309 LEU Chi-restraints excluded: chain K residue 327 PHE Chi-restraints excluded: chain K residue 336 LEU Chi-restraints excluded: chain K residue 347 THR Chi-restraints excluded: chain K residue 364 VAL Chi-restraints excluded: chain K residue 378 LEU Chi-restraints excluded: chain K residue 380 CYS Chi-restraints excluded: chain K residue 390 THR Chi-restraints excluded: chain K residue 405 LEU Chi-restraints excluded: chain K residue 435 VAL Chi-restraints excluded: chain K residue 490 PHE Chi-restraints excluded: chain K residue 497 VAL Chi-restraints excluded: chain K residue 551 ILE Chi-restraints excluded: chain K residue 563 SER Chi-restraints excluded: chain L residue 28 VAL Chi-restraints excluded: chain L residue 40 VAL Chi-restraints excluded: chain L residue 45 VAL Chi-restraints excluded: chain L residue 47 GLU Chi-restraints excluded: chain L residue 48 LEU Chi-restraints excluded: chain L residue 69 THR Chi-restraints excluded: chain L residue 84 LEU Chi-restraints excluded: chain L residue 102 LEU Chi-restraints excluded: chain L residue 119 MET Chi-restraints excluded: chain L residue 124 VAL Chi-restraints excluded: chain L residue 133 VAL Chi-restraints excluded: chain L residue 144 ILE Chi-restraints excluded: chain L residue 189 THR Chi-restraints excluded: chain L residue 199 ILE Chi-restraints excluded: chain L residue 209 LEU Chi-restraints excluded: chain L residue 222 SER Chi-restraints excluded: chain L residue 230 THR Chi-restraints excluded: chain L residue 231 VAL Chi-restraints excluded: chain L residue 233 PHE Chi-restraints excluded: chain L residue 246 THR Chi-restraints excluded: chain L residue 270 ILE Chi-restraints excluded: chain L residue 279 ILE Chi-restraints excluded: chain L residue 317 VAL Chi-restraints excluded: chain L residue 327 PHE Chi-restraints excluded: chain L residue 336 LEU Chi-restraints excluded: chain L residue 347 THR Chi-restraints excluded: chain L residue 364 VAL Chi-restraints excluded: chain L residue 378 LEU Chi-restraints excluded: chain L residue 380 CYS Chi-restraints excluded: chain L residue 405 LEU Chi-restraints excluded: chain L residue 435 VAL Chi-restraints excluded: chain L residue 489 LEU Chi-restraints excluded: chain L residue 490 PHE Chi-restraints excluded: chain L residue 497 VAL Chi-restraints excluded: chain L residue 550 LEU Chi-restraints excluded: chain L residue 551 ILE Chi-restraints excluded: chain L residue 561 VAL Chi-restraints excluded: chain L residue 584 LEU Chi-restraints excluded: chain L residue 585 MET Chi-restraints excluded: chain M residue 28 VAL Chi-restraints excluded: chain M residue 37 LEU Chi-restraints excluded: chain M residue 45 VAL Chi-restraints excluded: chain M residue 49 THR Chi-restraints excluded: chain M residue 57 GLU Chi-restraints excluded: chain M residue 69 THR Chi-restraints excluded: chain M residue 84 LEU Chi-restraints excluded: chain M residue 102 LEU Chi-restraints excluded: chain M residue 104 LEU Chi-restraints excluded: chain M residue 130 THR Chi-restraints excluded: chain M residue 131 THR Chi-restraints excluded: chain M residue 133 VAL Chi-restraints excluded: chain M residue 142 VAL Chi-restraints excluded: chain M residue 144 ILE Chi-restraints excluded: chain M residue 145 ASN Chi-restraints excluded: chain M residue 147 THR Chi-restraints excluded: chain M residue 163 ASP Chi-restraints excluded: chain M residue 180 LEU Chi-restraints excluded: chain M residue 189 THR Chi-restraints excluded: chain M residue 193 ASP Chi-restraints excluded: chain M residue 233 PHE Chi-restraints excluded: chain M residue 246 THR Chi-restraints excluded: chain M residue 257 ARG Chi-restraints excluded: chain M residue 270 ILE Chi-restraints excluded: chain M residue 309 LEU Chi-restraints excluded: chain M residue 317 VAL Chi-restraints excluded: chain M residue 327 PHE Chi-restraints excluded: chain M residue 328 ASN Chi-restraints excluded: chain M residue 347 THR Chi-restraints excluded: chain M residue 364 VAL Chi-restraints excluded: chain M residue 378 LEU Chi-restraints excluded: chain M residue 380 CYS Chi-restraints excluded: chain M residue 383 LEU Chi-restraints excluded: chain M residue 405 LEU Chi-restraints excluded: chain M residue 490 PHE Chi-restraints excluded: chain M residue 495 VAL Chi-restraints excluded: chain M residue 497 VAL Chi-restraints excluded: chain M residue 517 CYS Chi-restraints excluded: chain M residue 546 GLN Chi-restraints excluded: chain M residue 561 VAL Chi-restraints excluded: chain M residue 584 LEU Chi-restraints excluded: chain N residue 45 VAL Chi-restraints excluded: chain N residue 48 LEU Chi-restraints excluded: chain N residue 49 THR Chi-restraints excluded: chain N residue 70 ILE Chi-restraints excluded: chain N residue 84 LEU Chi-restraints excluded: chain N residue 94 THR Chi-restraints excluded: chain N residue 95 SER Chi-restraints excluded: chain N residue 115 GLU Chi-restraints excluded: chain N residue 127 GLN Chi-restraints excluded: chain N residue 130 THR Chi-restraints excluded: chain N residue 133 VAL Chi-restraints excluded: chain N residue 142 VAL Chi-restraints excluded: chain N residue 145 ASN Chi-restraints excluded: chain N residue 180 LEU Chi-restraints excluded: chain N residue 183 ASN Chi-restraints excluded: chain N residue 189 THR Chi-restraints excluded: chain N residue 190 THR Chi-restraints excluded: chain N residue 219 VAL Chi-restraints excluded: chain N residue 222 SER Chi-restraints excluded: chain N residue 230 THR Chi-restraints excluded: chain N residue 233 PHE Chi-restraints excluded: chain N residue 244 VAL Chi-restraints excluded: chain N residue 246 THR Chi-restraints excluded: chain N residue 250 LEU Chi-restraints excluded: chain N residue 284 VAL Chi-restraints excluded: chain N residue 309 LEU Chi-restraints excluded: chain N residue 317 VAL Chi-restraints excluded: chain N residue 325 TYR Chi-restraints excluded: chain N residue 327 PHE Chi-restraints excluded: chain N residue 336 LEU Chi-restraints excluded: chain N residue 347 THR Chi-restraints excluded: chain N residue 358 ASN Chi-restraints excluded: chain N residue 378 LEU Chi-restraints excluded: chain N residue 380 CYS Chi-restraints excluded: chain N residue 405 LEU Chi-restraints excluded: chain N residue 435 VAL Chi-restraints excluded: chain N residue 490 PHE Chi-restraints excluded: chain N residue 495 VAL Chi-restraints excluded: chain N residue 551 ILE Chi-restraints excluded: chain O residue 28 VAL Chi-restraints excluded: chain O residue 29 LEU Chi-restraints excluded: chain O residue 45 VAL Chi-restraints excluded: chain O residue 48 LEU Chi-restraints excluded: chain O residue 69 THR Chi-restraints excluded: chain O residue 94 THR Chi-restraints excluded: chain O residue 102 LEU Chi-restraints excluded: chain O residue 130 THR Chi-restraints excluded: chain O residue 133 VAL Chi-restraints excluded: chain O residue 142 VAL Chi-restraints excluded: chain O residue 145 ASN Chi-restraints excluded: chain O residue 189 THR Chi-restraints excluded: chain O residue 199 ILE Chi-restraints excluded: chain O residue 230 THR Chi-restraints excluded: chain O residue 233 PHE Chi-restraints excluded: chain O residue 244 VAL Chi-restraints excluded: chain O residue 246 THR Chi-restraints excluded: chain O residue 250 LEU Chi-restraints excluded: chain O residue 283 LEU Chi-restraints excluded: chain O residue 305 LEU Chi-restraints excluded: chain O residue 327 PHE Chi-restraints excluded: chain O residue 336 LEU Chi-restraints excluded: chain O residue 338 SER Chi-restraints excluded: chain O residue 364 VAL Chi-restraints excluded: chain O residue 378 LEU Chi-restraints excluded: chain O residue 380 CYS Chi-restraints excluded: chain O residue 390 THR Chi-restraints excluded: chain O residue 405 LEU Chi-restraints excluded: chain O residue 490 PHE Chi-restraints excluded: chain O residue 517 CYS Chi-restraints excluded: chain O residue 561 VAL Chi-restraints excluded: chain P residue 28 VAL Chi-restraints excluded: chain P residue 45 VAL Chi-restraints excluded: chain P residue 48 LEU Chi-restraints excluded: chain P residue 56 THR Chi-restraints excluded: chain P residue 57 GLU Chi-restraints excluded: chain P residue 69 THR Chi-restraints excluded: chain P residue 81 SER Chi-restraints excluded: chain P residue 82 GLU Chi-restraints excluded: chain P residue 122 LEU Chi-restraints excluded: chain P residue 124 VAL Chi-restraints excluded: chain P residue 133 VAL Chi-restraints excluded: chain P residue 142 VAL Chi-restraints excluded: chain P residue 144 ILE Chi-restraints excluded: chain P residue 145 ASN Chi-restraints excluded: chain P residue 148 LEU Chi-restraints excluded: chain P residue 149 GLU Chi-restraints excluded: chain P residue 151 SER Chi-restraints excluded: chain P residue 169 GLN Chi-restraints excluded: chain P residue 199 ILE Chi-restraints excluded: chain P residue 209 LEU Chi-restraints excluded: chain P residue 230 THR Chi-restraints excluded: chain P residue 233 PHE Chi-restraints excluded: chain P residue 244 VAL Chi-restraints excluded: chain P residue 246 THR Chi-restraints excluded: chain P residue 258 VAL Chi-restraints excluded: chain P residue 270 ILE Chi-restraints excluded: chain P residue 279 ILE Chi-restraints excluded: chain P residue 284 VAL Chi-restraints excluded: chain P residue 305 LEU Chi-restraints excluded: chain P residue 309 LEU Chi-restraints excluded: chain P residue 317 VAL Chi-restraints excluded: chain P residue 327 PHE Chi-restraints excluded: chain P residue 329 THR Chi-restraints excluded: chain P residue 336 LEU Chi-restraints excluded: chain P residue 347 THR Chi-restraints excluded: chain P residue 364 VAL Chi-restraints excluded: chain P residue 378 LEU Chi-restraints excluded: chain P residue 380 CYS Chi-restraints excluded: chain P residue 390 THR Chi-restraints excluded: chain P residue 405 LEU Chi-restraints excluded: chain P residue 490 PHE Chi-restraints excluded: chain P residue 497 VAL Chi-restraints excluded: chain P residue 509 VAL Chi-restraints excluded: chain P residue 561 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 864 random chunks: chunk 509 optimal weight: 0.1980 chunk 820 optimal weight: 0.0470 chunk 500 optimal weight: 3.9990 chunk 389 optimal weight: 0.9990 chunk 570 optimal weight: 5.9990 chunk 860 optimal weight: 0.7980 chunk 792 optimal weight: 3.9990 chunk 685 optimal weight: 6.9990 chunk 71 optimal weight: 2.9990 chunk 529 optimal weight: 3.9990 chunk 420 optimal weight: 2.9990 overall best weight: 1.0082 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 232 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 72 GLN ** G 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 242 GLN ** N 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8042 moved from start: 0.3391 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.185 69952 Z= 0.250 Angle : 0.774 59.177 94992 Z= 0.386 Chirality : 0.047 0.353 10784 Planarity : 0.005 0.142 12384 Dihedral : 8.688 57.622 10939 Min Nonbonded Distance : 2.177 Molprobity Statistics. All-atom Clashscore : 9.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 12.64 % Favored : 87.36 % Rotamer: Outliers : 8.24 % Allowed : 28.58 % Favored : 63.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.91 (0.09), residues: 8576 helix: -0.46 (0.14), residues: 1520 sheet: -2.82 (0.14), residues: 1088 loop : -2.30 (0.08), residues: 5968 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP N 447 HIS 0.003 0.001 HIS M 415 PHE 0.033 0.001 PHE D 515 TYR 0.019 0.001 TYR B 239 ARG 0.042 0.001 ARG C 257 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17152 Ramachandran restraints generated. 8576 Oldfield, 0 Emsley, 8576 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17152 Ramachandran restraints generated. 8576 Oldfield, 0 Emsley, 8576 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2504 residues out of total 7648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 626 poor density : 1878 time to evaluate : 5.967 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: A 27 GLU cc_start: 0.7358 (pt0) cc_final: 0.7079 (pt0) REVERT: A 44 ARG cc_start: 0.8045 (mmm-85) cc_final: 0.7639 (ttm-80) REVERT: A 48 LEU cc_start: 0.8815 (OUTLIER) cc_final: 0.8487 (pp) REVERT: A 102 LEU cc_start: 0.8465 (OUTLIER) cc_final: 0.8100 (tp) REVERT: A 149 GLU cc_start: 0.8356 (OUTLIER) cc_final: 0.7915 (pt0) REVERT: A 164 ARG cc_start: 0.7174 (mmt90) cc_final: 0.6800 (mmt90) REVERT: A 169 GLN cc_start: 0.6643 (mp10) cc_final: 0.5667 (mp10) REVERT: A 180 LEU cc_start: 0.8939 (OUTLIER) cc_final: 0.8638 (tm) REVERT: A 232 ASN cc_start: 0.8935 (t0) cc_final: 0.8655 (t0) REVERT: A 312 LYS cc_start: 0.8259 (ttmt) cc_final: 0.7863 (tttt) REVERT: A 325 TYR cc_start: 0.8747 (m-80) cc_final: 0.8516 (m-80) REVERT: A 348 ASP cc_start: 0.9103 (t0) cc_final: 0.8863 (t0) REVERT: A 442 GLU cc_start: 0.6732 (tm-30) cc_final: 0.6474 (tm-30) REVERT: A 491 GLU cc_start: 0.7274 (mt-10) cc_final: 0.6952 (mp0) REVERT: A 547 HIS cc_start: 0.8302 (m-70) cc_final: 0.7994 (m90) REVERT: B 44 ARG cc_start: 0.7955 (mmm-85) cc_final: 0.7634 (ttm-80) REVERT: B 48 LEU cc_start: 0.8818 (OUTLIER) cc_final: 0.8608 (pp) REVERT: B 127 GLN cc_start: 0.8425 (OUTLIER) cc_final: 0.8181 (mt0) REVERT: B 160 ASP cc_start: 0.7553 (t0) cc_final: 0.7232 (t0) REVERT: B 171 ARG cc_start: 0.8012 (ttm-80) cc_final: 0.7502 (tmm-80) REVERT: B 183 ASN cc_start: 0.8119 (m-40) cc_final: 0.7864 (t0) REVERT: B 229 ASN cc_start: 0.8675 (t0) cc_final: 0.8045 (t0) REVERT: B 233 PHE cc_start: 0.8198 (OUTLIER) cc_final: 0.7479 (m-10) REVERT: B 236 GLU cc_start: 0.6277 (pp20) cc_final: 0.5870 (pp20) REVERT: B 250 LEU cc_start: 0.8848 (OUTLIER) cc_final: 0.8569 (tp) REVERT: C 118 ARG cc_start: 0.7394 (ttt180) cc_final: 0.7094 (ttt180) REVERT: C 157 GLU cc_start: 0.7554 (mp0) cc_final: 0.7038 (mp0) REVERT: C 169 GLN cc_start: 0.6955 (mp10) cc_final: 0.6061 (mp10) REVERT: C 171 ARG cc_start: 0.8045 (ttm-80) cc_final: 0.7581 (tmm-80) REVERT: C 172 MET cc_start: 0.8758 (tpt) cc_final: 0.8350 (tpt) REVERT: C 335 ASP cc_start: 0.7702 (t0) cc_final: 0.7123 (t0) REVERT: C 342 ASN cc_start: 0.8870 (t0) cc_final: 0.8516 (t0) REVERT: C 358 ASN cc_start: 0.8422 (p0) cc_final: 0.8090 (p0) REVERT: D 36 ASN cc_start: 0.8385 (t0) cc_final: 0.7918 (t0) REVERT: D 44 ARG cc_start: 0.7858 (mmm160) cc_final: 0.7474 (ttm-80) REVERT: D 79 MET cc_start: 0.7728 (mmm) cc_final: 0.7382 (mpp) REVERT: D 109 ASN cc_start: 0.8685 (t0) cc_final: 0.8230 (t0) REVERT: D 115 GLU cc_start: 0.7648 (tm-30) cc_final: 0.7376 (tm-30) REVERT: D 125 LYS cc_start: 0.9184 (tppt) cc_final: 0.8723 (tppp) REVERT: D 169 GLN cc_start: 0.7441 (OUTLIER) cc_final: 0.7047 (mp10) REVERT: D 171 ARG cc_start: 0.7965 (ttm-80) cc_final: 0.7341 (tmm-80) REVERT: D 183 ASN cc_start: 0.8285 (m-40) cc_final: 0.7934 (t0) REVERT: D 233 PHE cc_start: 0.8281 (OUTLIER) cc_final: 0.7776 (m-10) REVERT: D 283 LEU cc_start: 0.8524 (OUTLIER) cc_final: 0.8213 (mp) REVERT: D 405 LEU cc_start: 0.7416 (OUTLIER) cc_final: 0.6787 (mt) REVERT: D 442 GLU cc_start: 0.7614 (tm-30) cc_final: 0.7110 (tm-30) REVERT: D 516 SER cc_start: 0.8767 (t) cc_final: 0.8498 (t) REVERT: E 15 GLN cc_start: 0.8571 (tp40) cc_final: 0.7531 (tp40) REVERT: E 22 LYS cc_start: 0.8476 (mttp) cc_final: 0.8271 (mtmm) REVERT: E 42 MET cc_start: 0.8558 (pmm) cc_final: 0.8337 (pmm) REVERT: E 48 LEU cc_start: 0.8965 (OUTLIER) cc_final: 0.8638 (pp) REVERT: E 148 LEU cc_start: 0.8755 (OUTLIER) cc_final: 0.8318 (mp) REVERT: E 157 GLU cc_start: 0.7536 (mp0) cc_final: 0.7011 (mp0) REVERT: E 171 ARG cc_start: 0.8115 (ttm-80) cc_final: 0.7892 (ttp80) REVERT: E 180 LEU cc_start: 0.8809 (OUTLIER) cc_final: 0.8475 (tm) REVERT: E 193 ASP cc_start: 0.7949 (OUTLIER) cc_final: 0.7039 (p0) REVERT: E 200 GLN cc_start: 0.9216 (OUTLIER) cc_final: 0.8593 (tm-30) REVERT: E 232 ASN cc_start: 0.8917 (t0) cc_final: 0.8551 (t0) REVERT: E 287 ASP cc_start: 0.7307 (OUTLIER) cc_final: 0.6874 (p0) REVERT: E 301 MET cc_start: 0.7601 (tpp) cc_final: 0.7078 (tpp) REVERT: E 335 ASP cc_start: 0.7818 (t0) cc_final: 0.7188 (t0) REVERT: E 547 HIS cc_start: 0.8054 (m-70) cc_final: 0.7780 (m90) REVERT: F 48 LEU cc_start: 0.8922 (OUTLIER) cc_final: 0.8706 (pp) REVERT: F 115 GLU cc_start: 0.7598 (tm-30) cc_final: 0.7149 (tm-30) REVERT: F 145 ASN cc_start: 0.8655 (p0) cc_final: 0.8349 (p0) REVERT: F 169 GLN cc_start: 0.6696 (mp10) cc_final: 0.6387 (mp10) REVERT: F 180 LEU cc_start: 0.9008 (OUTLIER) cc_final: 0.8767 (tm) REVERT: F 183 ASN cc_start: 0.8270 (m-40) cc_final: 0.7839 (t0) REVERT: F 200 GLN cc_start: 0.9150 (OUTLIER) cc_final: 0.8708 (tm-30) REVERT: F 229 ASN cc_start: 0.8724 (m-40) cc_final: 0.8473 (t0) REVERT: F 233 PHE cc_start: 0.8323 (OUTLIER) cc_final: 0.6998 (m-10) REVERT: F 358 ASN cc_start: 0.7981 (OUTLIER) cc_final: 0.7571 (p0) REVERT: F 410 GLU cc_start: 0.7408 (pt0) cc_final: 0.6974 (pt0) REVERT: G 157 GLU cc_start: 0.7422 (mp0) cc_final: 0.6886 (mp0) REVERT: G 209 LEU cc_start: 0.9318 (OUTLIER) cc_final: 0.9065 (tm) REVERT: G 236 GLU cc_start: 0.6522 (pp20) cc_final: 0.6162 (pp20) REVERT: G 309 LEU cc_start: 0.8760 (OUTLIER) cc_final: 0.8476 (tm) REVERT: G 342 ASN cc_start: 0.9051 (t0) cc_final: 0.8755 (t0) REVERT: G 442 GLU cc_start: 0.7352 (tm-30) cc_final: 0.6969 (tm-30) REVERT: G 547 HIS cc_start: 0.8622 (m-70) cc_final: 0.8265 (m90) REVERT: H 83 ILE cc_start: 0.9053 (mp) cc_final: 0.8807 (mt) REVERT: H 118 ARG cc_start: 0.8255 (ttp-170) cc_final: 0.7720 (ttt180) REVERT: H 125 LYS cc_start: 0.9004 (tppt) cc_final: 0.8520 (tppp) REVERT: H 232 ASN cc_start: 0.8682 (t0) cc_final: 0.8430 (t0) REVERT: H 233 PHE cc_start: 0.8445 (OUTLIER) cc_final: 0.7897 (m-10) REVERT: H 261 ILE cc_start: 0.9125 (pt) cc_final: 0.8918 (pt) REVERT: H 283 LEU cc_start: 0.8544 (OUTLIER) cc_final: 0.8214 (mp) REVERT: H 318 GLU cc_start: 0.7667 (tm-30) cc_final: 0.7271 (tm-30) REVERT: H 342 ASN cc_start: 0.8884 (t0) cc_final: 0.8556 (t0) REVERT: H 383 LEU cc_start: 0.6598 (OUTLIER) cc_final: 0.6387 (tt) REVERT: H 491 GLU cc_start: 0.7685 (mt-10) cc_final: 0.7387 (mp0) REVERT: H 570 SER cc_start: 0.9291 (m) cc_final: 0.8988 (p) REVERT: I 35 ASP cc_start: 0.8269 (t0) cc_final: 0.7995 (t0) REVERT: I 131 THR cc_start: 0.8882 (OUTLIER) cc_final: 0.8631 (m) REVERT: I 157 GLU cc_start: 0.7620 (mp0) cc_final: 0.7074 (mp0) REVERT: I 171 ARG cc_start: 0.8069 (ttm-80) cc_final: 0.7825 (ttp80) REVERT: I 180 LEU cc_start: 0.8957 (OUTLIER) cc_final: 0.8677 (tm) REVERT: I 200 GLN cc_start: 0.9193 (OUTLIER) cc_final: 0.8534 (tm-30) REVERT: I 217 SER cc_start: 0.8936 (m) cc_final: 0.8714 (p) REVERT: I 232 ASN cc_start: 0.8895 (t0) cc_final: 0.8605 (t0) REVERT: I 312 LYS cc_start: 0.8446 (ttmt) cc_final: 0.7957 (ttpp) REVERT: I 358 ASN cc_start: 0.8151 (OUTLIER) cc_final: 0.7539 (p0) REVERT: I 383 LEU cc_start: 0.6004 (OUTLIER) cc_final: 0.5598 (tt) REVERT: J 157 GLU cc_start: 0.7588 (mp0) cc_final: 0.6993 (mp0) REVERT: J 180 LEU cc_start: 0.9005 (OUTLIER) cc_final: 0.8781 (tm) REVERT: J 200 GLN cc_start: 0.9219 (OUTLIER) cc_final: 0.8711 (tm-30) REVERT: J 232 ASN cc_start: 0.8703 (t0) cc_final: 0.8449 (t0) REVERT: J 233 PHE cc_start: 0.8276 (OUTLIER) cc_final: 0.7132 (m-10) REVERT: J 250 LEU cc_start: 0.8819 (OUTLIER) cc_final: 0.8582 (tp) REVERT: J 283 LEU cc_start: 0.8574 (mm) cc_final: 0.8327 (mp) REVERT: J 335 ASP cc_start: 0.7574 (t0) cc_final: 0.7058 (t0) REVERT: J 358 ASN cc_start: 0.8091 (OUTLIER) cc_final: 0.7596 (p0) REVERT: J 476 ASN cc_start: 0.8655 (m-40) cc_final: 0.8427 (m-40) REVERT: K 129 ILE cc_start: 0.8502 (OUTLIER) cc_final: 0.8052 (mm) REVERT: K 157 GLU cc_start: 0.7671 (mp0) cc_final: 0.7128 (mp0) REVERT: K 169 GLN cc_start: 0.6367 (mp10) cc_final: 0.5255 (mp10) REVERT: K 182 LEU cc_start: 0.9339 (tt) cc_final: 0.9096 (tp) REVERT: K 209 LEU cc_start: 0.9202 (OUTLIER) cc_final: 0.8896 (tm) REVERT: K 217 SER cc_start: 0.8897 (m) cc_final: 0.8490 (p) REVERT: K 232 ASN cc_start: 0.8690 (t0) cc_final: 0.8413 (t0) REVERT: K 257 ARG cc_start: 0.8617 (OUTLIER) cc_final: 0.8253 (ptt-90) REVERT: K 283 LEU cc_start: 0.8776 (OUTLIER) cc_final: 0.8525 (mt) REVERT: K 309 LEU cc_start: 0.8760 (OUTLIER) cc_final: 0.8478 (tm) REVERT: K 312 LYS cc_start: 0.8390 (ttmt) cc_final: 0.7926 (ttpp) REVERT: K 335 ASP cc_start: 0.7680 (t0) cc_final: 0.7184 (t0) REVERT: K 337 ASN cc_start: 0.7500 (p0) cc_final: 0.7191 (p0) REVERT: K 342 ASN cc_start: 0.9097 (t0) cc_final: 0.8770 (t0) REVERT: K 405 LEU cc_start: 0.7197 (OUTLIER) cc_final: 0.6584 (mt) REVERT: K 437 GLN cc_start: 0.7861 (pm20) cc_final: 0.7390 (mp10) REVERT: K 547 HIS cc_start: 0.8506 (m-70) cc_final: 0.8258 (m90) REVERT: L 125 LYS cc_start: 0.8968 (tppt) cc_final: 0.8457 (tppp) REVERT: L 129 ILE cc_start: 0.8902 (pp) cc_final: 0.8521 (mm) REVERT: L 183 ASN cc_start: 0.8311 (t0) cc_final: 0.7441 (t0) REVERT: L 217 SER cc_start: 0.9104 (m) cc_final: 0.8834 (p) REVERT: L 356 MET cc_start: 0.7377 (ptm) cc_final: 0.7008 (ptm) REVERT: L 491 GLU cc_start: 0.8087 (mp0) cc_final: 0.7742 (mp0) REVERT: M 19 ASN cc_start: 0.9043 (m-40) cc_final: 0.8831 (m110) REVERT: M 42 MET cc_start: 0.8411 (pmm) cc_final: 0.8200 (pmm) REVERT: M 55 THR cc_start: 0.8998 (OUTLIER) cc_final: 0.8779 (m) REVERT: M 102 LEU cc_start: 0.8481 (OUTLIER) cc_final: 0.8220 (tp) REVERT: M 104 LEU cc_start: 0.7468 (OUTLIER) cc_final: 0.7219 (tt) REVERT: M 131 THR cc_start: 0.8869 (OUTLIER) cc_final: 0.8548 (m) REVERT: M 157 GLU cc_start: 0.7572 (mp0) cc_final: 0.7121 (mp0) REVERT: M 180 LEU cc_start: 0.8907 (OUTLIER) cc_final: 0.8618 (tm) REVERT: M 183 ASN cc_start: 0.8453 (t0) cc_final: 0.8103 (t0) REVERT: M 232 ASN cc_start: 0.8882 (t0) cc_final: 0.8677 (t0) REVERT: M 233 PHE cc_start: 0.8105 (OUTLIER) cc_final: 0.7901 (m-10) REVERT: M 277 GLN cc_start: 0.8398 (tp40) cc_final: 0.8176 (tp40) REVERT: M 312 LYS cc_start: 0.8221 (ttmt) cc_final: 0.7838 (ttpp) REVERT: M 325 TYR cc_start: 0.8759 (m-80) cc_final: 0.8460 (m-80) REVERT: M 383 LEU cc_start: 0.5942 (OUTLIER) cc_final: 0.5594 (tt) REVERT: M 547 HIS cc_start: 0.8052 (m-70) cc_final: 0.7753 (m90) REVERT: N 127 GLN cc_start: 0.8222 (OUTLIER) cc_final: 0.7768 (mm110) REVERT: N 180 LEU cc_start: 0.9150 (OUTLIER) cc_final: 0.8839 (tm) REVERT: N 183 ASN cc_start: 0.7881 (OUTLIER) cc_final: 0.7523 (t0) REVERT: N 232 ASN cc_start: 0.8764 (t0) cc_final: 0.8523 (t0) REVERT: N 233 PHE cc_start: 0.8365 (OUTLIER) cc_final: 0.7425 (m-10) REVERT: N 250 LEU cc_start: 0.8811 (OUTLIER) cc_final: 0.8507 (tp) REVERT: N 283 LEU cc_start: 0.8578 (mm) cc_final: 0.8309 (mp) REVERT: N 325 TYR cc_start: 0.8710 (OUTLIER) cc_final: 0.8308 (m-80) REVERT: N 333 CYS cc_start: 0.6071 (t) cc_final: 0.5772 (t) REVERT: N 358 ASN cc_start: 0.8120 (OUTLIER) cc_final: 0.7611 (p0) REVERT: O 40 VAL cc_start: 0.9276 (m) cc_final: 0.9054 (p) REVERT: O 44 ARG cc_start: 0.8024 (mmm160) cc_final: 0.7755 (ttm-80) REVERT: O 79 MET cc_start: 0.7998 (mmm) cc_final: 0.7788 (mmm) REVERT: O 157 GLU cc_start: 0.7603 (mp0) cc_final: 0.7131 (mp0) REVERT: O 172 MET cc_start: 0.8839 (tpt) cc_final: 0.8400 (tpt) REVERT: O 232 ASN cc_start: 0.8688 (t0) cc_final: 0.8411 (t0) REVERT: O 283 LEU cc_start: 0.8372 (OUTLIER) cc_final: 0.8112 (mt) REVERT: O 312 LYS cc_start: 0.8393 (ttmt) cc_final: 0.8020 (tttt) REVERT: O 342 ASN cc_start: 0.8713 (t0) cc_final: 0.8378 (t0) REVERT: P 115 GLU cc_start: 0.7669 (tm-30) cc_final: 0.7367 (tm-30) REVERT: P 144 ILE cc_start: 0.8234 (OUTLIER) cc_final: 0.7823 (pt) REVERT: P 148 LEU cc_start: 0.8571 (OUTLIER) cc_final: 0.8275 (mp) REVERT: P 149 GLU cc_start: 0.8326 (OUTLIER) cc_final: 0.7987 (pt0) REVERT: P 169 GLN cc_start: 0.7560 (OUTLIER) cc_final: 0.7141 (mp10) REVERT: P 183 ASN cc_start: 0.8235 (m-40) cc_final: 0.7814 (t0) REVERT: P 232 ASN cc_start: 0.8818 (t0) cc_final: 0.8573 (t0) REVERT: P 233 PHE cc_start: 0.8369 (OUTLIER) cc_final: 0.7727 (m-10) REVERT: P 283 LEU cc_start: 0.8502 (OUTLIER) cc_final: 0.8177 (mp) REVERT: P 342 ASN cc_start: 0.8783 (t0) cc_final: 0.8537 (t0) outliers start: 626 outliers final: 549 residues processed: 2252 average time/residue: 0.5784 time to fit residues: 2330.2548 Evaluate side-chains 2479 residues out of total 7648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 614 poor density : 1865 time to evaluate : 6.091 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 VAL Chi-restraints excluded: chain A residue 37 LEU Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 48 LEU Chi-restraints excluded: chain A residue 57 GLU Chi-restraints excluded: chain A residue 69 THR Chi-restraints excluded: chain A residue 84 LEU Chi-restraints excluded: chain A residue 94 THR Chi-restraints excluded: chain A residue 95 SER Chi-restraints excluded: chain A residue 102 LEU Chi-restraints excluded: chain A residue 124 VAL Chi-restraints excluded: chain A residue 129 ILE Chi-restraints excluded: chain A residue 133 VAL Chi-restraints excluded: chain A residue 142 VAL Chi-restraints excluded: chain A residue 148 LEU Chi-restraints excluded: chain A residue 149 GLU Chi-restraints excluded: chain A residue 163 ASP Chi-restraints excluded: chain A residue 165 LEU Chi-restraints excluded: chain A residue 180 LEU Chi-restraints excluded: chain A residue 230 THR Chi-restraints excluded: chain A residue 233 PHE Chi-restraints excluded: chain A residue 244 VAL Chi-restraints excluded: chain A residue 246 THR Chi-restraints excluded: chain A residue 258 VAL Chi-restraints excluded: chain A residue 270 ILE Chi-restraints excluded: chain A residue 309 LEU Chi-restraints excluded: chain A residue 317 VAL Chi-restraints excluded: chain A residue 336 LEU Chi-restraints excluded: chain A residue 347 THR Chi-restraints excluded: chain A residue 378 LEU Chi-restraints excluded: chain A residue 380 CYS Chi-restraints excluded: chain A residue 405 LEU Chi-restraints excluded: chain A residue 490 PHE Chi-restraints excluded: chain A residue 495 VAL Chi-restraints excluded: chain A residue 497 VAL Chi-restraints excluded: chain A residue 516 SER Chi-restraints excluded: chain A residue 517 CYS Chi-restraints excluded: chain A residue 558 SER Chi-restraints excluded: chain A residue 561 VAL Chi-restraints excluded: chain B residue 23 LEU Chi-restraints excluded: chain B residue 45 VAL Chi-restraints excluded: chain B residue 48 LEU Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 94 THR Chi-restraints excluded: chain B residue 95 SER Chi-restraints excluded: chain B residue 97 SER Chi-restraints excluded: chain B residue 115 GLU Chi-restraints excluded: chain B residue 122 LEU Chi-restraints excluded: chain B residue 127 GLN Chi-restraints excluded: chain B residue 130 THR Chi-restraints excluded: chain B residue 142 VAL Chi-restraints excluded: chain B residue 148 LEU Chi-restraints excluded: chain B residue 149 GLU Chi-restraints excluded: chain B residue 209 LEU Chi-restraints excluded: chain B residue 222 SER Chi-restraints excluded: chain B residue 233 PHE Chi-restraints excluded: chain B residue 244 VAL Chi-restraints excluded: chain B residue 246 THR Chi-restraints excluded: chain B residue 250 LEU Chi-restraints excluded: chain B residue 258 VAL Chi-restraints excluded: chain B residue 261 ILE Chi-restraints excluded: chain B residue 270 ILE Chi-restraints excluded: chain B residue 284 VAL Chi-restraints excluded: chain B residue 309 LEU Chi-restraints excluded: chain B residue 327 PHE Chi-restraints excluded: chain B residue 329 THR Chi-restraints excluded: chain B residue 347 THR Chi-restraints excluded: chain B residue 378 LEU Chi-restraints excluded: chain B residue 380 CYS Chi-restraints excluded: chain B residue 405 LEU Chi-restraints excluded: chain B residue 490 PHE Chi-restraints excluded: chain B residue 495 VAL Chi-restraints excluded: chain B residue 551 ILE Chi-restraints excluded: chain B residue 555 CYS Chi-restraints excluded: chain B residue 584 LEU Chi-restraints excluded: chain C residue 28 VAL Chi-restraints excluded: chain C residue 45 VAL Chi-restraints excluded: chain C residue 48 LEU Chi-restraints excluded: chain C residue 57 GLU Chi-restraints excluded: chain C residue 69 THR Chi-restraints excluded: chain C residue 102 LEU Chi-restraints excluded: chain C residue 113 SER Chi-restraints excluded: chain C residue 115 GLU Chi-restraints excluded: chain C residue 130 THR Chi-restraints excluded: chain C residue 133 VAL Chi-restraints excluded: chain C residue 142 VAL Chi-restraints excluded: chain C residue 144 ILE Chi-restraints excluded: chain C residue 145 ASN Chi-restraints excluded: chain C residue 186 THR Chi-restraints excluded: chain C residue 189 THR Chi-restraints excluded: chain C residue 193 ASP Chi-restraints excluded: chain C residue 199 ILE Chi-restraints excluded: chain C residue 230 THR Chi-restraints excluded: chain C residue 246 THR Chi-restraints excluded: chain C residue 279 ILE Chi-restraints excluded: chain C residue 309 LEU Chi-restraints excluded: chain C residue 327 PHE Chi-restraints excluded: chain C residue 336 LEU Chi-restraints excluded: chain C residue 347 THR Chi-restraints excluded: chain C residue 364 VAL Chi-restraints excluded: chain C residue 378 LEU Chi-restraints excluded: chain C residue 380 CYS Chi-restraints excluded: chain C residue 390 THR Chi-restraints excluded: chain C residue 405 LEU Chi-restraints excluded: chain C residue 490 PHE Chi-restraints excluded: chain C residue 497 VAL Chi-restraints excluded: chain C residue 551 ILE Chi-restraints excluded: chain C residue 558 SER Chi-restraints excluded: chain C residue 561 VAL Chi-restraints excluded: chain D residue 28 VAL Chi-restraints excluded: chain D residue 45 VAL Chi-restraints excluded: chain D residue 49 THR Chi-restraints excluded: chain D residue 56 THR Chi-restraints excluded: chain D residue 69 THR Chi-restraints excluded: chain D residue 84 LEU Chi-restraints excluded: chain D residue 102 LEU Chi-restraints excluded: chain D residue 113 SER Chi-restraints excluded: chain D residue 122 LEU Chi-restraints excluded: chain D residue 124 VAL Chi-restraints excluded: chain D residue 129 ILE Chi-restraints excluded: chain D residue 133 VAL Chi-restraints excluded: chain D residue 142 VAL Chi-restraints excluded: chain D residue 145 ASN Chi-restraints excluded: chain D residue 150 LEU Chi-restraints excluded: chain D residue 151 SER Chi-restraints excluded: chain D residue 169 GLN Chi-restraints excluded: chain D residue 190 THR Chi-restraints excluded: chain D residue 191 SER Chi-restraints excluded: chain D residue 209 LEU Chi-restraints excluded: chain D residue 222 SER Chi-restraints excluded: chain D residue 230 THR Chi-restraints excluded: chain D residue 233 PHE Chi-restraints excluded: chain D residue 246 THR Chi-restraints excluded: chain D residue 270 ILE Chi-restraints excluded: chain D residue 283 LEU Chi-restraints excluded: chain D residue 309 LEU Chi-restraints excluded: chain D residue 317 VAL Chi-restraints excluded: chain D residue 327 PHE Chi-restraints excluded: chain D residue 329 THR Chi-restraints excluded: chain D residue 336 LEU Chi-restraints excluded: chain D residue 353 GLU Chi-restraints excluded: chain D residue 364 VAL Chi-restraints excluded: chain D residue 378 LEU Chi-restraints excluded: chain D residue 380 CYS Chi-restraints excluded: chain D residue 390 THR Chi-restraints excluded: chain D residue 405 LEU Chi-restraints excluded: chain D residue 490 PHE Chi-restraints excluded: chain D residue 495 VAL Chi-restraints excluded: chain D residue 550 LEU Chi-restraints excluded: chain D residue 551 ILE Chi-restraints excluded: chain D residue 561 VAL Chi-restraints excluded: chain D residue 563 SER Chi-restraints excluded: chain D residue 584 LEU Chi-restraints excluded: chain D residue 585 MET Chi-restraints excluded: chain E residue 28 VAL Chi-restraints excluded: chain E residue 45 VAL Chi-restraints excluded: chain E residue 48 LEU Chi-restraints excluded: chain E residue 69 THR Chi-restraints excluded: chain E residue 113 SER Chi-restraints excluded: chain E residue 129 ILE Chi-restraints excluded: chain E residue 131 THR Chi-restraints excluded: chain E residue 133 VAL Chi-restraints excluded: chain E residue 142 VAL Chi-restraints excluded: chain E residue 145 ASN Chi-restraints excluded: chain E residue 148 LEU Chi-restraints excluded: chain E residue 180 LEU Chi-restraints excluded: chain E residue 193 ASP Chi-restraints excluded: chain E residue 200 GLN Chi-restraints excluded: chain E residue 230 THR Chi-restraints excluded: chain E residue 233 PHE Chi-restraints excluded: chain E residue 246 THR Chi-restraints excluded: chain E residue 270 ILE Chi-restraints excluded: chain E residue 287 ASP Chi-restraints excluded: chain E residue 309 LEU Chi-restraints excluded: chain E residue 317 VAL Chi-restraints excluded: chain E residue 336 LEU Chi-restraints excluded: chain E residue 347 THR Chi-restraints excluded: chain E residue 378 LEU Chi-restraints excluded: chain E residue 380 CYS Chi-restraints excluded: chain E residue 405 LEU Chi-restraints excluded: chain E residue 490 PHE Chi-restraints excluded: chain E residue 495 VAL Chi-restraints excluded: chain E residue 497 VAL Chi-restraints excluded: chain E residue 517 CYS Chi-restraints excluded: chain E residue 561 VAL Chi-restraints excluded: chain F residue 17 CYS Chi-restraints excluded: chain F residue 48 LEU Chi-restraints excluded: chain F residue 70 ILE Chi-restraints excluded: chain F residue 84 LEU Chi-restraints excluded: chain F residue 94 THR Chi-restraints excluded: chain F residue 95 SER Chi-restraints excluded: chain F residue 113 SER Chi-restraints excluded: chain F residue 124 VAL Chi-restraints excluded: chain F residue 133 VAL Chi-restraints excluded: chain F residue 142 VAL Chi-restraints excluded: chain F residue 148 LEU Chi-restraints excluded: chain F residue 149 GLU Chi-restraints excluded: chain F residue 151 SER Chi-restraints excluded: chain F residue 180 LEU Chi-restraints excluded: chain F residue 186 THR Chi-restraints excluded: chain F residue 189 THR Chi-restraints excluded: chain F residue 190 THR Chi-restraints excluded: chain F residue 192 VAL Chi-restraints excluded: chain F residue 200 GLN Chi-restraints excluded: chain F residue 209 LEU Chi-restraints excluded: chain F residue 233 PHE Chi-restraints excluded: chain F residue 244 VAL Chi-restraints excluded: chain F residue 246 THR Chi-restraints excluded: chain F residue 261 ILE Chi-restraints excluded: chain F residue 270 ILE Chi-restraints excluded: chain F residue 309 LEU Chi-restraints excluded: chain F residue 327 PHE Chi-restraints excluded: chain F residue 347 THR Chi-restraints excluded: chain F residue 358 ASN Chi-restraints excluded: chain F residue 378 LEU Chi-restraints excluded: chain F residue 380 CYS Chi-restraints excluded: chain F residue 479 SER Chi-restraints excluded: chain F residue 490 PHE Chi-restraints excluded: chain F residue 497 VAL Chi-restraints excluded: chain G residue 28 VAL Chi-restraints excluded: chain G residue 45 VAL Chi-restraints excluded: chain G residue 47 GLU Chi-restraints excluded: chain G residue 69 THR Chi-restraints excluded: chain G residue 102 LEU Chi-restraints excluded: chain G residue 113 SER Chi-restraints excluded: chain G residue 115 GLU Chi-restraints excluded: chain G residue 123 GLN Chi-restraints excluded: chain G residue 130 THR Chi-restraints excluded: chain G residue 133 VAL Chi-restraints excluded: chain G residue 142 VAL Chi-restraints excluded: chain G residue 145 ASN Chi-restraints excluded: chain G residue 163 ASP Chi-restraints excluded: chain G residue 189 THR Chi-restraints excluded: chain G residue 193 ASP Chi-restraints excluded: chain G residue 199 ILE Chi-restraints excluded: chain G residue 200 GLN Chi-restraints excluded: chain G residue 209 LEU Chi-restraints excluded: chain G residue 230 THR Chi-restraints excluded: chain G residue 246 THR Chi-restraints excluded: chain G residue 250 LEU Chi-restraints excluded: chain G residue 257 ARG Chi-restraints excluded: chain G residue 305 LEU Chi-restraints excluded: chain G residue 309 LEU Chi-restraints excluded: chain G residue 317 VAL Chi-restraints excluded: chain G residue 327 PHE Chi-restraints excluded: chain G residue 336 LEU Chi-restraints excluded: chain G residue 347 THR Chi-restraints excluded: chain G residue 364 VAL Chi-restraints excluded: chain G residue 378 LEU Chi-restraints excluded: chain G residue 380 CYS Chi-restraints excluded: chain G residue 390 THR Chi-restraints excluded: chain G residue 405 LEU Chi-restraints excluded: chain G residue 435 VAL Chi-restraints excluded: chain G residue 490 PHE Chi-restraints excluded: chain G residue 551 ILE Chi-restraints excluded: chain G residue 561 VAL Chi-restraints excluded: chain H residue 28 VAL Chi-restraints excluded: chain H residue 40 VAL Chi-restraints excluded: chain H residue 48 LEU Chi-restraints excluded: chain H residue 56 THR Chi-restraints excluded: chain H residue 69 THR Chi-restraints excluded: chain H residue 84 LEU Chi-restraints excluded: chain H residue 122 LEU Chi-restraints excluded: chain H residue 124 VAL Chi-restraints excluded: chain H residue 129 ILE Chi-restraints excluded: chain H residue 130 THR Chi-restraints excluded: chain H residue 133 VAL Chi-restraints excluded: chain H residue 148 LEU Chi-restraints excluded: chain H residue 163 ASP Chi-restraints excluded: chain H residue 182 LEU Chi-restraints excluded: chain H residue 190 THR Chi-restraints excluded: chain H residue 199 ILE Chi-restraints excluded: chain H residue 222 SER Chi-restraints excluded: chain H residue 230 THR Chi-restraints excluded: chain H residue 233 PHE Chi-restraints excluded: chain H residue 246 THR Chi-restraints excluded: chain H residue 270 ILE Chi-restraints excluded: chain H residue 283 LEU Chi-restraints excluded: chain H residue 284 VAL Chi-restraints excluded: chain H residue 289 SER Chi-restraints excluded: chain H residue 305 LEU Chi-restraints excluded: chain H residue 317 VAL Chi-restraints excluded: chain H residue 327 PHE Chi-restraints excluded: chain H residue 336 LEU Chi-restraints excluded: chain H residue 347 THR Chi-restraints excluded: chain H residue 364 VAL Chi-restraints excluded: chain H residue 378 LEU Chi-restraints excluded: chain H residue 380 CYS Chi-restraints excluded: chain H residue 383 LEU Chi-restraints excluded: chain H residue 405 LEU Chi-restraints excluded: chain H residue 489 LEU Chi-restraints excluded: chain H residue 490 PHE Chi-restraints excluded: chain H residue 497 VAL Chi-restraints excluded: chain H residue 517 CYS Chi-restraints excluded: chain H residue 550 LEU Chi-restraints excluded: chain H residue 551 ILE Chi-restraints excluded: chain H residue 561 VAL Chi-restraints excluded: chain I residue 28 VAL Chi-restraints excluded: chain I residue 37 LEU Chi-restraints excluded: chain I residue 45 VAL Chi-restraints excluded: chain I residue 47 GLU Chi-restraints excluded: chain I residue 57 GLU Chi-restraints excluded: chain I residue 70 ILE Chi-restraints excluded: chain I residue 78 GLU Chi-restraints excluded: chain I residue 84 LEU Chi-restraints excluded: chain I residue 124 VAL Chi-restraints excluded: chain I residue 131 THR Chi-restraints excluded: chain I residue 133 VAL Chi-restraints excluded: chain I residue 142 VAL Chi-restraints excluded: chain I residue 145 ASN Chi-restraints excluded: chain I residue 149 GLU Chi-restraints excluded: chain I residue 163 ASP Chi-restraints excluded: chain I residue 180 LEU Chi-restraints excluded: chain I residue 193 ASP Chi-restraints excluded: chain I residue 200 GLN Chi-restraints excluded: chain I residue 230 THR Chi-restraints excluded: chain I residue 233 PHE Chi-restraints excluded: chain I residue 246 THR Chi-restraints excluded: chain I residue 270 ILE Chi-restraints excluded: chain I residue 280 THR Chi-restraints excluded: chain I residue 289 SER Chi-restraints excluded: chain I residue 309 LEU Chi-restraints excluded: chain I residue 317 VAL Chi-restraints excluded: chain I residue 327 PHE Chi-restraints excluded: chain I residue 336 LEU Chi-restraints excluded: chain I residue 347 THR Chi-restraints excluded: chain I residue 349 ASP Chi-restraints excluded: chain I residue 358 ASN Chi-restraints excluded: chain I residue 364 VAL Chi-restraints excluded: chain I residue 378 LEU Chi-restraints excluded: chain I residue 380 CYS Chi-restraints excluded: chain I residue 383 LEU Chi-restraints excluded: chain I residue 405 LEU Chi-restraints excluded: chain I residue 490 PHE Chi-restraints excluded: chain I residue 495 VAL Chi-restraints excluded: chain I residue 497 VAL Chi-restraints excluded: chain I residue 558 SER Chi-restraints excluded: chain I residue 563 SER Chi-restraints excluded: chain J residue 40 VAL Chi-restraints excluded: chain J residue 45 VAL Chi-restraints excluded: chain J residue 48 LEU Chi-restraints excluded: chain J residue 84 LEU Chi-restraints excluded: chain J residue 94 THR Chi-restraints excluded: chain J residue 95 SER Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 133 VAL Chi-restraints excluded: chain J residue 142 VAL Chi-restraints excluded: chain J residue 148 LEU Chi-restraints excluded: chain J residue 163 ASP Chi-restraints excluded: chain J residue 180 LEU Chi-restraints excluded: chain J residue 186 THR Chi-restraints excluded: chain J residue 189 THR Chi-restraints excluded: chain J residue 190 THR Chi-restraints excluded: chain J residue 200 GLN Chi-restraints excluded: chain J residue 209 LEU Chi-restraints excluded: chain J residue 219 VAL Chi-restraints excluded: chain J residue 230 THR Chi-restraints excluded: chain J residue 233 PHE Chi-restraints excluded: chain J residue 244 VAL Chi-restraints excluded: chain J residue 246 THR Chi-restraints excluded: chain J residue 250 LEU Chi-restraints excluded: chain J residue 258 VAL Chi-restraints excluded: chain J residue 270 ILE Chi-restraints excluded: chain J residue 284 VAL Chi-restraints excluded: chain J residue 309 LEU Chi-restraints excluded: chain J residue 317 VAL Chi-restraints excluded: chain J residue 327 PHE Chi-restraints excluded: chain J residue 347 THR Chi-restraints excluded: chain J residue 358 ASN Chi-restraints excluded: chain J residue 364 VAL Chi-restraints excluded: chain J residue 378 LEU Chi-restraints excluded: chain J residue 380 CYS Chi-restraints excluded: chain J residue 405 LEU Chi-restraints excluded: chain J residue 435 VAL Chi-restraints excluded: chain J residue 490 PHE Chi-restraints excluded: chain J residue 495 VAL Chi-restraints excluded: chain J residue 497 VAL Chi-restraints excluded: chain J residue 517 CYS Chi-restraints excluded: chain J residue 584 LEU Chi-restraints excluded: chain J residue 585 MET Chi-restraints excluded: chain K residue 28 VAL Chi-restraints excluded: chain K residue 45 VAL Chi-restraints excluded: chain K residue 48 LEU Chi-restraints excluded: chain K residue 49 THR Chi-restraints excluded: chain K residue 57 GLU Chi-restraints excluded: chain K residue 102 LEU Chi-restraints excluded: chain K residue 113 SER Chi-restraints excluded: chain K residue 123 GLN Chi-restraints excluded: chain K residue 129 ILE Chi-restraints excluded: chain K residue 130 THR Chi-restraints excluded: chain K residue 133 VAL Chi-restraints excluded: chain K residue 148 LEU Chi-restraints excluded: chain K residue 189 THR Chi-restraints excluded: chain K residue 191 SER Chi-restraints excluded: chain K residue 199 ILE Chi-restraints excluded: chain K residue 209 LEU Chi-restraints excluded: chain K residue 230 THR Chi-restraints excluded: chain K residue 233 PHE Chi-restraints excluded: chain K residue 244 VAL Chi-restraints excluded: chain K residue 246 THR Chi-restraints excluded: chain K residue 257 ARG Chi-restraints excluded: chain K residue 283 LEU Chi-restraints excluded: chain K residue 309 LEU Chi-restraints excluded: chain K residue 327 PHE Chi-restraints excluded: chain K residue 333 CYS Chi-restraints excluded: chain K residue 336 LEU Chi-restraints excluded: chain K residue 347 THR Chi-restraints excluded: chain K residue 364 VAL Chi-restraints excluded: chain K residue 378 LEU Chi-restraints excluded: chain K residue 380 CYS Chi-restraints excluded: chain K residue 390 THR Chi-restraints excluded: chain K residue 405 LEU Chi-restraints excluded: chain K residue 435 VAL Chi-restraints excluded: chain K residue 490 PHE Chi-restraints excluded: chain K residue 497 VAL Chi-restraints excluded: chain K residue 551 ILE Chi-restraints excluded: chain K residue 563 SER Chi-restraints excluded: chain L residue 28 VAL Chi-restraints excluded: chain L residue 40 VAL Chi-restraints excluded: chain L residue 45 VAL Chi-restraints excluded: chain L residue 47 GLU Chi-restraints excluded: chain L residue 48 LEU Chi-restraints excluded: chain L residue 69 THR Chi-restraints excluded: chain L residue 84 LEU Chi-restraints excluded: chain L residue 102 LEU Chi-restraints excluded: chain L residue 119 MET Chi-restraints excluded: chain L residue 124 VAL Chi-restraints excluded: chain L residue 133 VAL Chi-restraints excluded: chain L residue 144 ILE Chi-restraints excluded: chain L residue 189 THR Chi-restraints excluded: chain L residue 199 ILE Chi-restraints excluded: chain L residue 209 LEU Chi-restraints excluded: chain L residue 222 SER Chi-restraints excluded: chain L residue 230 THR Chi-restraints excluded: chain L residue 231 VAL Chi-restraints excluded: chain L residue 246 THR Chi-restraints excluded: chain L residue 270 ILE Chi-restraints excluded: chain L residue 279 ILE Chi-restraints excluded: chain L residue 317 VAL Chi-restraints excluded: chain L residue 327 PHE Chi-restraints excluded: chain L residue 336 LEU Chi-restraints excluded: chain L residue 347 THR Chi-restraints excluded: chain L residue 364 VAL Chi-restraints excluded: chain L residue 378 LEU Chi-restraints excluded: chain L residue 380 CYS Chi-restraints excluded: chain L residue 405 LEU Chi-restraints excluded: chain L residue 435 VAL Chi-restraints excluded: chain L residue 489 LEU Chi-restraints excluded: chain L residue 490 PHE Chi-restraints excluded: chain L residue 497 VAL Chi-restraints excluded: chain L residue 550 LEU Chi-restraints excluded: chain L residue 551 ILE Chi-restraints excluded: chain L residue 561 VAL Chi-restraints excluded: chain L residue 584 LEU Chi-restraints excluded: chain L residue 585 MET Chi-restraints excluded: chain M residue 28 VAL Chi-restraints excluded: chain M residue 37 LEU Chi-restraints excluded: chain M residue 45 VAL Chi-restraints excluded: chain M residue 55 THR Chi-restraints excluded: chain M residue 57 GLU Chi-restraints excluded: chain M residue 69 THR Chi-restraints excluded: chain M residue 84 LEU Chi-restraints excluded: chain M residue 94 THR Chi-restraints excluded: chain M residue 102 LEU Chi-restraints excluded: chain M residue 104 LEU Chi-restraints excluded: chain M residue 130 THR Chi-restraints excluded: chain M residue 131 THR Chi-restraints excluded: chain M residue 133 VAL Chi-restraints excluded: chain M residue 142 VAL Chi-restraints excluded: chain M residue 144 ILE Chi-restraints excluded: chain M residue 147 THR Chi-restraints excluded: chain M residue 163 ASP Chi-restraints excluded: chain M residue 180 LEU Chi-restraints excluded: chain M residue 189 THR Chi-restraints excluded: chain M residue 233 PHE Chi-restraints excluded: chain M residue 246 THR Chi-restraints excluded: chain M residue 257 ARG Chi-restraints excluded: chain M residue 270 ILE Chi-restraints excluded: chain M residue 309 LEU Chi-restraints excluded: chain M residue 317 VAL Chi-restraints excluded: chain M residue 327 PHE Chi-restraints excluded: chain M residue 328 ASN Chi-restraints excluded: chain M residue 347 THR Chi-restraints excluded: chain M residue 364 VAL Chi-restraints excluded: chain M residue 378 LEU Chi-restraints excluded: chain M residue 380 CYS Chi-restraints excluded: chain M residue 383 LEU Chi-restraints excluded: chain M residue 405 LEU Chi-restraints excluded: chain M residue 490 PHE Chi-restraints excluded: chain M residue 495 VAL Chi-restraints excluded: chain M residue 497 VAL Chi-restraints excluded: chain M residue 517 CYS Chi-restraints excluded: chain M residue 546 GLN Chi-restraints excluded: chain M residue 558 SER Chi-restraints excluded: chain M residue 561 VAL Chi-restraints excluded: chain M residue 584 LEU Chi-restraints excluded: chain N residue 45 VAL Chi-restraints excluded: chain N residue 48 LEU Chi-restraints excluded: chain N residue 49 THR Chi-restraints excluded: chain N residue 70 ILE Chi-restraints excluded: chain N residue 84 LEU Chi-restraints excluded: chain N residue 94 THR Chi-restraints excluded: chain N residue 95 SER Chi-restraints excluded: chain N residue 115 GLU Chi-restraints excluded: chain N residue 127 GLN Chi-restraints excluded: chain N residue 130 THR Chi-restraints excluded: chain N residue 133 VAL Chi-restraints excluded: chain N residue 142 VAL Chi-restraints excluded: chain N residue 145 ASN Chi-restraints excluded: chain N residue 180 LEU Chi-restraints excluded: chain N residue 183 ASN Chi-restraints excluded: chain N residue 186 THR Chi-restraints excluded: chain N residue 189 THR Chi-restraints excluded: chain N residue 190 THR Chi-restraints excluded: chain N residue 219 VAL Chi-restraints excluded: chain N residue 230 THR Chi-restraints excluded: chain N residue 233 PHE Chi-restraints excluded: chain N residue 244 VAL Chi-restraints excluded: chain N residue 246 THR Chi-restraints excluded: chain N residue 250 LEU Chi-restraints excluded: chain N residue 284 VAL Chi-restraints excluded: chain N residue 309 LEU Chi-restraints excluded: chain N residue 317 VAL Chi-restraints excluded: chain N residue 325 TYR Chi-restraints excluded: chain N residue 327 PHE Chi-restraints excluded: chain N residue 336 LEU Chi-restraints excluded: chain N residue 347 THR Chi-restraints excluded: chain N residue 358 ASN Chi-restraints excluded: chain N residue 378 LEU Chi-restraints excluded: chain N residue 380 CYS Chi-restraints excluded: chain N residue 405 LEU Chi-restraints excluded: chain N residue 435 VAL Chi-restraints excluded: chain N residue 490 PHE Chi-restraints excluded: chain N residue 495 VAL Chi-restraints excluded: chain N residue 551 ILE Chi-restraints excluded: chain O residue 28 VAL Chi-restraints excluded: chain O residue 29 LEU Chi-restraints excluded: chain O residue 45 VAL Chi-restraints excluded: chain O residue 48 LEU Chi-restraints excluded: chain O residue 69 THR Chi-restraints excluded: chain O residue 94 THR Chi-restraints excluded: chain O residue 102 LEU Chi-restraints excluded: chain O residue 115 GLU Chi-restraints excluded: chain O residue 122 LEU Chi-restraints excluded: chain O residue 123 GLN Chi-restraints excluded: chain O residue 130 THR Chi-restraints excluded: chain O residue 133 VAL Chi-restraints excluded: chain O residue 142 VAL Chi-restraints excluded: chain O residue 145 ASN Chi-restraints excluded: chain O residue 189 THR Chi-restraints excluded: chain O residue 199 ILE Chi-restraints excluded: chain O residue 230 THR Chi-restraints excluded: chain O residue 233 PHE Chi-restraints excluded: chain O residue 244 VAL Chi-restraints excluded: chain O residue 246 THR Chi-restraints excluded: chain O residue 250 LEU Chi-restraints excluded: chain O residue 283 LEU Chi-restraints excluded: chain O residue 305 LEU Chi-restraints excluded: chain O residue 327 PHE Chi-restraints excluded: chain O residue 336 LEU Chi-restraints excluded: chain O residue 338 SER Chi-restraints excluded: chain O residue 364 VAL Chi-restraints excluded: chain O residue 378 LEU Chi-restraints excluded: chain O residue 380 CYS Chi-restraints excluded: chain O residue 390 THR Chi-restraints excluded: chain O residue 405 LEU Chi-restraints excluded: chain O residue 490 PHE Chi-restraints excluded: chain O residue 517 CYS Chi-restraints excluded: chain O residue 561 VAL Chi-restraints excluded: chain P residue 28 VAL Chi-restraints excluded: chain P residue 45 VAL Chi-restraints excluded: chain P residue 48 LEU Chi-restraints excluded: chain P residue 56 THR Chi-restraints excluded: chain P residue 57 GLU Chi-restraints excluded: chain P residue 69 THR Chi-restraints excluded: chain P residue 81 SER Chi-restraints excluded: chain P residue 82 GLU Chi-restraints excluded: chain P residue 122 LEU Chi-restraints excluded: chain P residue 124 VAL Chi-restraints excluded: chain P residue 133 VAL Chi-restraints excluded: chain P residue 142 VAL Chi-restraints excluded: chain P residue 144 ILE Chi-restraints excluded: chain P residue 145 ASN Chi-restraints excluded: chain P residue 148 LEU Chi-restraints excluded: chain P residue 149 GLU Chi-restraints excluded: chain P residue 151 SER Chi-restraints excluded: chain P residue 169 GLN Chi-restraints excluded: chain P residue 199 ILE Chi-restraints excluded: chain P residue 209 LEU Chi-restraints excluded: chain P residue 230 THR Chi-restraints excluded: chain P residue 233 PHE Chi-restraints excluded: chain P residue 244 VAL Chi-restraints excluded: chain P residue 246 THR Chi-restraints excluded: chain P residue 258 VAL Chi-restraints excluded: chain P residue 270 ILE Chi-restraints excluded: chain P residue 279 ILE Chi-restraints excluded: chain P residue 283 LEU Chi-restraints excluded: chain P residue 284 VAL Chi-restraints excluded: chain P residue 305 LEU Chi-restraints excluded: chain P residue 309 LEU Chi-restraints excluded: chain P residue 317 VAL Chi-restraints excluded: chain P residue 327 PHE Chi-restraints excluded: chain P residue 329 THR Chi-restraints excluded: chain P residue 336 LEU Chi-restraints excluded: chain P residue 347 THR Chi-restraints excluded: chain P residue 364 VAL Chi-restraints excluded: chain P residue 378 LEU Chi-restraints excluded: chain P residue 380 CYS Chi-restraints excluded: chain P residue 390 THR Chi-restraints excluded: chain P residue 405 LEU Chi-restraints excluded: chain P residue 490 PHE Chi-restraints excluded: chain P residue 497 VAL Chi-restraints excluded: chain P residue 509 VAL Chi-restraints excluded: chain P residue 561 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 864 random chunks: chunk 544 optimal weight: 3.9990 chunk 730 optimal weight: 0.9980 chunk 209 optimal weight: 5.9990 chunk 632 optimal weight: 0.1980 chunk 101 optimal weight: 6.9990 chunk 190 optimal weight: 2.9990 chunk 686 optimal weight: 8.9990 chunk 287 optimal weight: 0.6980 chunk 704 optimal weight: 0.0030 chunk 86 optimal weight: 0.0970 chunk 126 optimal weight: 2.9990 overall best weight: 0.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 232 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 183 ASN ** I 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 242 GLN ** N 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3886 r_free = 0.3886 target = 0.165031 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3339 r_free = 0.3339 target = 0.118955 restraints weight = 89717.872| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.3392 r_free = 0.3392 target = 0.123195 restraints weight = 41810.911| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 37)----------------| | r_work = 0.3424 r_free = 0.3424 target = 0.125777 restraints weight = 25768.176| |-----------------------------------------------------------------------------| r_work (final): 0.3399 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7873 moved from start: 0.3395 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.183 69952 Z= 0.249 Angle : 0.773 58.663 94992 Z= 0.385 Chirality : 0.047 0.332 10784 Planarity : 0.005 0.142 12384 Dihedral : 8.688 57.622 10939 Min Nonbonded Distance : 1.148 Molprobity Statistics. All-atom Clashscore : 9.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 12.64 % Favored : 87.36 % Rotamer: Outliers : 8.13 % Allowed : 28.71 % Favored : 63.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.91 (0.09), residues: 8576 helix: -0.46 (0.14), residues: 1520 sheet: -2.82 (0.14), residues: 1088 loop : -2.30 (0.08), residues: 5968 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP N 447 HIS 0.003 0.001 HIS M 415 PHE 0.032 0.001 PHE D 515 TYR 0.019 0.001 TYR B 239 ARG 0.042 0.001 ARG P 257 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 29650.17 seconds wall clock time: 512 minutes 50.41 seconds (30770.41 seconds total)