Starting phenix.real_space_refine on Mon Dec 11 15:24:37 2023 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6u2w_20627/12_2023/6u2w_20627.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6u2w_20627/12_2023/6u2w_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_20627/12_2023/6u2w_20627.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6u2w_20627/12_2023/6u2w_20627.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6u2w_20627/12_2023/6u2w_20627.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6u2w_20627/12_2023/6u2w_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: 0.15s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-1.21rc1-5172/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: 20.63 Conformation dependent library (CDL) restraints added in 8.9 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: 5.45 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: 26.26 Time building geometry restraints manager: 22.91 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: 3.640 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.080 Extract box with map and model: 11.370 Check model and map are aligned: 0.740 Set scattering table: 0.490 Process input model: 137.020 Find NCS groups from input model: 3.780 Set up NCS constraints: 1.180 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:2.370 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 160.700 ------------------------------------------------------------------------------- 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 : 5.697 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 outliers start: 1004 outliers final: 370 residues processed: 3001 average time/residue: 0.5752 time to fit residues: 3075.4121 Evaluate side-chains 2269 residues out of total 7648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 370 poor density : 1899 time to evaluate : 5.569 Switching outliers to nearest non-outliers revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 370 outliers final: 4 residues processed: 370 average time/residue: 0.4894 time to fit residues: 351.2617 ------------------------------------------------------------------------------- Set rotamer restraints ********************** 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: 2.9990 chunk 363 optimal weight: 7.9990 chunk 223 optimal weight: 5.9990 chunk 441 optimal weight: 4.9990 chunk 349 optimal weight: 0.9980 chunk 677 optimal weight: 1.9990 chunk 262 optimal weight: 2.9990 chunk 411 optimal weight: 2.9990 chunk 504 optimal weight: 0.5980 chunk 784 optimal weight: 0.1980 overall best weight: 1.3584 ------------------------------------------------------------------------------- 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 72 GLN A 76 ASN ** A 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 117 GLN A 167 ASN A 187 HIS A 210 GLN A 276 GLN B 109 ASN B 167 ASN B 187 HIS B 210 GLN B 232 ASN C 19 ASN C 76 ASN C 187 HIS C 232 ASN C 546 GLN D 19 ASN ** D 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 76 ASN D 167 ASN D 187 HIS D 210 GLN D 492 ASN E 19 ASN E 36 ASN ** E 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 76 ASN E 117 GLN E 167 ASN E 187 HIS E 210 GLN E 232 ASN E 546 GLN ** F 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 167 ASN F 187 HIS F 210 GLN F 232 ASN ** 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 210 GLN G 492 ASN H 19 ASN H 36 ASN H 76 ASN H 167 ASN H 187 HIS H 210 GLN H 242 GLN H 276 GLN I 19 ASN I 36 ASN I 76 ASN I 117 GLN I 167 ASN I 187 HIS I 210 GLN I 228 GLN I 232 ASN I 276 GLN J 19 ASN J 167 ASN J 187 HIS J 210 GLN J 232 ASN K 134 GLN K 187 HIS K 210 GLN K 242 GLN K 546 GLN L 19 ASN L 36 ASN L 76 ASN L 167 ASN L 187 HIS L 210 GLN L 232 ASN M 19 ASN M 36 ASN M 72 GLN M 167 ASN M 187 HIS M 210 GLN M 232 ASN M 476 ASN N 19 ASN N 76 ASN N 127 GLN N 167 ASN N 187 HIS N 232 ASN N 276 GLN O 19 ASN O 36 ASN O 76 ASN O 134 GLN O 167 ASN O 187 HIS O 232 ASN P 19 ASN P 36 ASN P 76 ASN P 117 GLN P 167 ASN P 187 HIS P 232 ASN Total number of N/Q/H flips: 107 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8049 moved from start: 0.2089 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.062 69952 Z= 0.268 Angle : 0.765 13.517 94992 Z= 0.377 Chirality : 0.049 0.250 10784 Planarity : 0.005 0.048 12384 Dihedral : 8.146 57.692 10608 Min Nonbonded Distance : 2.135 Molprobity Statistics. All-atom Clashscore : 8.42 Ramachandran Plot: Outliers : 0.00 % Allowed : 13.25 % Favored : 86.75 % Rotamer: Outliers : 4.49 % Allowed : 24.36 % Favored : 71.16 % 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: -4.34 (0.08), residues: 8576 helix: -3.52 (0.08), residues: 1456 sheet: -3.08 (0.12), residues: 1392 loop : -2.81 (0.08), residues: 5728 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP F 34 HIS 0.003 0.001 HIS M 203 PHE 0.028 0.002 PHE O 515 TYR 0.017 0.002 TYR D 365 ARG 0.014 0.001 ARG C 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 2414 residues out of total 7648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 341 poor density : 2073 time to evaluate : 5.678 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 outliers start: 341 outliers final: 168 residues processed: 2280 average time/residue: 0.5854 time to fit residues: 2404.1078 Evaluate side-chains 2102 residues out of total 7648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 168 poor density : 1934 time to evaluate : 5.526 Switching outliers to nearest non-outliers outliers start: 168 outliers final: 0 residues processed: 168 average time/residue: 0.4898 time to fit residues: 168.0422 ------------------------------------------------------------------------------- Set rotamer restraints ********************** 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: 0.4980 chunk 653 optimal weight: 0.6980 chunk 534 optimal weight: 3.9990 chunk 216 optimal weight: 6.9990 chunk 786 optimal weight: 0.9990 chunk 849 optimal weight: 0.3980 chunk 700 optimal weight: 7.9990 chunk 779 optimal weight: 3.9990 chunk 267 optimal weight: 3.9990 chunk 630 optimal weight: 8.9990 overall best weight: 1.1184 ------------------------------------------------------------------------------- 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 ** B 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 276 GLN D 19 ASN ** D 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 242 GLN ** E 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 242 GLN E 492 ASN ** F 229 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 19 ASN I 19 ASN ** I 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 242 GLN ** J 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 134 GLN K 242 GLN K 276 GLN L 19 ASN L 36 ASN L 109 ASN L 242 GLN M 476 ASN N 183 ASN N 242 GLN O 492 ASN P 476 ASN Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8041 moved from start: 0.2459 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.053 69952 Z= 0.229 Angle : 0.703 10.715 94992 Z= 0.347 Chirality : 0.046 0.251 10784 Planarity : 0.005 0.051 12384 Dihedral : 7.675 56.566 10608 Min Nonbonded Distance : 2.177 Molprobity Statistics. All-atom Clashscore : 8.13 Ramachandran Plot: Outliers : 0.00 % Allowed : 12.29 % Favored : 87.71 % Rotamer: Outliers : 5.18 % Allowed : 25.01 % Favored : 69.80 % 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: -2.53 (0.11), residues: 1504 sheet: -2.79 (0.12), residues: 1440 loop : -2.74 (0.08), residues: 5632 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP D 34 HIS 0.003 0.001 HIS N 203 PHE 0.030 0.001 PHE O 515 TYR 0.017 0.001 TYR J 239 ARG 0.015 0.001 ARG K 257 *********************** 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 2376 residues out of total 7648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 394 poor density : 1982 time to evaluate : 5.678 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 outliers start: 394 outliers final: 270 residues processed: 2198 average time/residue: 0.5771 time to fit residues: 2285.6476 Evaluate side-chains 2180 residues out of total 7648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 270 poor density : 1910 time to evaluate : 5.540 Switching outliers to nearest non-outliers revert: symmetry clash outliers start: 270 outliers final: 1 residues processed: 270 average time/residue: 0.4840 time to fit residues: 261.8980 ------------------------------------------------------------------------------- Set rotamer restraints ********************** 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: 9.9990 chunk 407 optimal weight: 2.9990 chunk 87 optimal weight: 5.9990 chunk 375 optimal weight: 6.9990 chunk 527 optimal weight: 8.9990 chunk 788 optimal weight: 2.9990 chunk 835 optimal weight: 1.9990 chunk 412 optimal weight: 5.9990 chunk 747 optimal weight: 4.9990 chunk 225 optimal weight: 0.0020 overall best weight: 2.5996 ------------------------------------------------------------------------------- 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 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 276 GLN ** B 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 39 ASN ** B 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 276 GLN C 39 ASN ** C 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 39 ASN D 242 GLN D 476 ASN ** E 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 39 ASN E 242 GLN E 492 ASN F 39 ASN ** F 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 169 GLN ** G 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 39 ASN H 344 GLN H 403 HIS H 546 GLN I 39 ASN I 228 GLN I 242 GLN J 39 ASN ** J 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 134 GLN K 167 ASN L 39 ASN L 242 GLN M 39 ASN M 117 GLN N 39 ASN N 127 GLN N 242 GLN O 39 ASN ** O 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 19 ASN P 39 ASN P 183 ASN Total number of N/Q/H flips: 34 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8126 moved from start: 0.2882 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.114 69952 Z= 0.459 Angle : 0.794 10.420 94992 Z= 0.403 Chirality : 0.050 0.260 10784 Planarity : 0.005 0.047 12384 Dihedral : 7.818 59.188 10608 Min Nonbonded Distance : 2.125 Molprobity Statistics. All-atom Clashscore : 10.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 14.69 % Favored : 85.31 % Rotamer: Outliers : 5.33 % Allowed : 26.09 % Favored : 68.58 % 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: -3.73 (0.08), residues: 8576 helix: -2.01 (0.12), residues: 1600 sheet: -2.69 (0.13), residues: 1440 loop : -2.69 (0.08), residues: 5536 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP F 34 HIS 0.007 0.002 HIS M 203 PHE 0.033 0.002 PHE O 515 TYR 0.018 0.002 TYR N 267 ARG 0.018 0.001 ARG B 257 *********************** 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 2331 residues out of total 7648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 405 poor density : 1926 time to evaluate : 5.702 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 outliers start: 405 outliers final: 238 residues processed: 2135 average time/residue: 0.6013 time to fit residues: 2324.3103 Evaluate side-chains 2100 residues out of total 7648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 238 poor density : 1862 time to evaluate : 5.490 Switching outliers to nearest non-outliers outliers start: 238 outliers final: 0 residues processed: 238 average time/residue: 0.4781 time to fit residues: 228.4982 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 864 random chunks: chunk 695 optimal weight: 7.9990 chunk 474 optimal weight: 4.9990 chunk 12 optimal weight: 0.9990 chunk 621 optimal weight: 0.9980 chunk 344 optimal weight: 0.0030 chunk 712 optimal weight: 1.9990 chunk 577 optimal weight: 6.9990 chunk 0 optimal weight: 6.9990 chunk 426 optimal weight: 3.9990 chunk 749 optimal weight: 4.9990 chunk 210 optimal weight: 6.9990 overall best weight: 1.5996 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 36 ASN ** A 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 109 ASN B 19 ASN ** B 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 183 ASN ** B 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 183 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 281 ASN ** D 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 19 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 36 ASN ** 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 39 ASN ** G 183 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 117 GLN H 276 GLN I 117 GLN ** I 344 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** L 344 GLN L 403 HIS N 117 GLN ** N 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 183 ASN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8082 moved from start: 0.3057 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.069 69952 Z= 0.293 Angle : 0.722 11.258 94992 Z= 0.360 Chirality : 0.047 0.252 10784 Planarity : 0.004 0.043 12384 Dihedral : 7.592 58.468 10608 Min Nonbonded Distance : 2.167 Molprobity Statistics. All-atom Clashscore : 8.86 Ramachandran Plot: Outliers : 0.00 % Allowed : 13.02 % Favored : 86.98 % Rotamer: Outliers : 4.26 % Allowed : 27.05 % Favored : 68.68 % 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: -3.46 (0.09), residues: 8576 helix: -1.38 (0.13), residues: 1536 sheet: -2.69 (0.13), residues: 1440 loop : -2.60 (0.08), residues: 5600 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP D 34 HIS 0.004 0.001 HIS I 203 PHE 0.034 0.002 PHE O 515 TYR 0.017 0.001 TYR C 501 ARG 0.012 0.001 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 2272 residues out of total 7648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 324 poor density : 1948 time to evaluate : 5.643 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 outliers start: 324 outliers final: 198 residues processed: 2122 average time/residue: 0.5810 time to fit residues: 2216.3656 Evaluate side-chains 2077 residues out of total 7648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 198 poor density : 1879 time to evaluate : 5.628 Switching outliers to nearest non-outliers outliers start: 198 outliers final: 0 residues processed: 198 average time/residue: 0.4830 time to fit residues: 194.5200 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 864 random chunks: chunk 280 optimal weight: 3.9990 chunk 752 optimal weight: 3.9990 chunk 165 optimal weight: 0.8980 chunk 490 optimal weight: 2.9990 chunk 206 optimal weight: 8.9990 chunk 835 optimal weight: 0.9990 chunk 693 optimal weight: 1.9990 chunk 387 optimal weight: 4.9990 chunk 69 optimal weight: 0.4980 chunk 276 optimal weight: 1.9990 chunk 438 optimal weight: 0.9980 overall best weight: 1.0784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 183 ASN ** B 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 183 ASN ** C 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 476 ASN ** E 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 19 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 183 ASN ** F 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 183 ASN ** G 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 281 ASN H 117 GLN I 19 ASN ** I 344 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 145 ASN ** J 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 72 GLN K 183 ASN L 117 GLN L 344 GLN N 145 ASN ** N 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 72 GLN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8052 moved from start: 0.3242 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.050 69952 Z= 0.228 Angle : 0.716 12.964 94992 Z= 0.351 Chirality : 0.046 0.253 10784 Planarity : 0.004 0.042 12384 Dihedral : 7.366 58.172 10608 Min Nonbonded Distance : 2.161 Molprobity Statistics. All-atom Clashscore : 8.79 Ramachandran Plot: Outliers : 0.00 % Allowed : 12.90 % Favored : 87.10 % Rotamer: Outliers : 3.08 % Allowed : 29.14 % Favored : 67.78 % 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: -3.15 (0.09), residues: 8576 helix: -0.99 (0.14), residues: 1536 sheet: -2.45 (0.13), residues: 1344 loop : -2.45 (0.08), residues: 5696 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP P 275 HIS 0.003 0.001 HIS A 203 PHE 0.033 0.001 PHE O 515 TYR 0.022 0.001 TYR F 239 ARG 0.012 0.001 ARG I 575 *********************** 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 2168 residues out of total 7648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 234 poor density : 1934 time to evaluate : 5.920 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 outliers start: 234 outliers final: 134 residues processed: 2024 average time/residue: 0.5765 time to fit residues: 2095.3268 Evaluate side-chains 2005 residues out of total 7648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 134 poor density : 1871 time to evaluate : 7.052 Switching outliers to nearest non-outliers outliers start: 134 outliers final: 0 residues processed: 134 average time/residue: 0.5030 time to fit residues: 138.1336 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 864 random chunks: chunk 805 optimal weight: 2.9990 chunk 94 optimal weight: 8.9990 chunk 476 optimal weight: 6.9990 chunk 610 optimal weight: 2.9990 chunk 472 optimal weight: 6.9990 chunk 703 optimal weight: 3.9990 chunk 466 optimal weight: 1.9990 chunk 832 optimal weight: 3.9990 chunk 521 optimal weight: 10.0000 chunk 507 optimal weight: 1.9990 chunk 384 optimal weight: 1.9990 overall best weight: 2.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 183 ASN A 403 HIS ** B 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 403 HIS C 72 GLN ** C 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 183 ASN ** E 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 183 ASN ** F 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 72 GLN ** G 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 72 GLN ** H 183 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 242 GLN I 19 ASN ** I 344 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 39 ASN K 183 ASN L 72 GLN ** L 344 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 183 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 403 HIS N 36 ASN ** N 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 403 HIS ** O 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 183 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 344 GLN P 403 HIS Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8113 moved from start: 0.3408 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.104 69952 Z= 0.416 Angle : 0.795 15.495 94992 Z= 0.396 Chirality : 0.050 0.261 10784 Planarity : 0.005 0.045 12384 Dihedral : 7.627 58.492 10608 Min Nonbonded Distance : 2.110 Molprobity Statistics. All-atom Clashscore : 10.63 Ramachandran Plot: Outliers : 0.00 % Allowed : 14.93 % Favored : 85.07 % Rotamer: Outliers : 3.21 % Allowed : 29.50 % Favored : 67.29 % 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: -3.21 (0.09), residues: 8576 helix: -0.91 (0.14), residues: 1536 sheet: -2.79 (0.13), residues: 1248 loop : -2.47 (0.08), residues: 5792 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP B 34 HIS 0.006 0.001 HIS P 294 PHE 0.034 0.002 PHE O 515 TYR 0.021 0.002 TYR B 239 ARG 0.015 0.001 ARG K 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 2138 residues out of total 7648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 244 poor density : 1894 time to evaluate : 5.887 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 outliers start: 244 outliers final: 160 residues processed: 2002 average time/residue: 0.5785 time to fit residues: 2106.1493 Evaluate side-chains 2011 residues out of total 7648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 160 poor density : 1851 time to evaluate : 5.573 Switching outliers to nearest non-outliers outliers start: 160 outliers final: 0 residues processed: 160 average time/residue: 0.4887 time to fit residues: 159.0357 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 864 random chunks: chunk 515 optimal weight: 0.8980 chunk 332 optimal weight: 2.9990 chunk 497 optimal weight: 2.9990 chunk 250 optimal weight: 7.9990 chunk 163 optimal weight: 1.9990 chunk 161 optimal weight: 3.9990 chunk 529 optimal weight: 5.9990 chunk 567 optimal weight: 0.7980 chunk 411 optimal weight: 3.9990 chunk 77 optimal weight: 2.9990 chunk 654 optimal weight: 0.7980 overall best weight: 1.4984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 183 ASN ** C 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 19 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 183 ASN ** F 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 117 GLN I 19 ASN ** I 344 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 145 ASN ** L 344 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 183 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 145 ASN N 183 ASN ** N 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8076 moved from start: 0.3506 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.066 69952 Z= 0.285 Angle : 0.760 15.102 94992 Z= 0.372 Chirality : 0.048 0.252 10784 Planarity : 0.004 0.052 12384 Dihedral : 7.513 58.654 10608 Min Nonbonded Distance : 2.138 Molprobity Statistics. All-atom Clashscore : 9.77 Ramachandran Plot: Outliers : 0.00 % Allowed : 13.11 % Favored : 86.89 % Rotamer: Outliers : 2.05 % Allowed : 30.49 % Favored : 67.46 % 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: -3.16 (0.09), residues: 8576 helix: -0.76 (0.14), residues: 1536 sheet: -3.06 (0.14), residues: 1088 loop : -2.44 (0.08), residues: 5952 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP D 34 HIS 0.003 0.001 HIS N 203 PHE 0.035 0.002 PHE O 515 TYR 0.025 0.001 TYR J 96 ARG 0.014 0.001 ARG N 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 2070 residues out of total 7648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 156 poor density : 1914 time to evaluate : 5.651 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 outliers start: 156 outliers final: 86 residues processed: 1972 average time/residue: 0.6005 time to fit residues: 2137.2183 Evaluate side-chains 1943 residues out of total 7648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 86 poor density : 1857 time to evaluate : 5.567 Switching outliers to nearest non-outliers outliers start: 86 outliers final: 0 residues processed: 86 average time/residue: 0.5125 time to fit residues: 93.0572 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 864 random chunks: chunk 757 optimal weight: 0.8980 chunk 797 optimal weight: 8.9990 chunk 727 optimal weight: 0.5980 chunk 776 optimal weight: 3.9990 chunk 467 optimal weight: 5.9990 chunk 338 optimal weight: 2.9990 chunk 609 optimal weight: 0.1980 chunk 238 optimal weight: 3.9990 chunk 701 optimal weight: 3.9990 chunk 733 optimal weight: 0.9990 chunk 773 optimal weight: 0.8980 overall best weight: 0.7182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 183 ASN ** C 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 403 HIS ** E 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 183 ASN ** F 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 72 GLN G 183 ASN ** G 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 19 ASN I 60 GLN ** I 183 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 344 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 36 ASN M 183 ASN M 328 ASN N 169 GLN ** O 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 117 GLN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8031 moved from start: 0.3619 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.056 69952 Z= 0.198 Angle : 0.743 14.905 94992 Z= 0.357 Chirality : 0.046 0.251 10784 Planarity : 0.004 0.055 12384 Dihedral : 7.237 57.802 10608 Min Nonbonded Distance : 2.174 Molprobity Statistics. All-atom Clashscore : 8.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 12.24 % Favored : 87.76 % Rotamer: Outliers : 1.26 % Allowed : 32.07 % Favored : 66.67 % 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: -3.02 (0.09), residues: 8576 helix: -0.36 (0.14), residues: 1488 sheet: -3.09 (0.13), residues: 1120 loop : -2.37 (0.08), residues: 5968 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP K 447 HIS 0.003 0.001 HIS A 415 PHE 0.034 0.001 PHE N 515 TYR 0.023 0.001 TYR N 239 ARG 0.014 0.000 ARG J 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 2005 residues out of total 7648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 96 poor density : 1909 time to evaluate : 5.517 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 outliers start: 96 outliers final: 66 residues processed: 1944 average time/residue: 0.5910 time to fit residues: 2066.9514 Evaluate side-chains 1920 residues out of total 7648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 66 poor density : 1854 time to evaluate : 6.514 Switching outliers to nearest non-outliers outliers start: 66 outliers final: 0 residues processed: 66 average time/residue: 0.5584 time to fit residues: 80.7619 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 864 random chunks: chunk 509 optimal weight: 0.0970 chunk 820 optimal weight: 3.9990 chunk 500 optimal weight: 0.3980 chunk 389 optimal weight: 2.9990 chunk 570 optimal weight: 5.9990 chunk 860 optimal weight: 0.0170 chunk 792 optimal weight: 0.6980 chunk 685 optimal weight: 0.8980 chunk 71 optimal weight: 3.9990 chunk 529 optimal weight: 3.9990 chunk 420 optimal weight: 7.9990 overall best weight: 0.4216 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 242 GLN ** E 15 GLN ** 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** H 242 GLN I 19 ASN J 137 ASN J 169 GLN K 76 ASN L 137 ASN L 242 GLN M 203 HIS N 145 ASN ** O 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 137 ASN ** P 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7993 moved from start: 0.3760 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 69952 Z= 0.175 Angle : 0.742 15.275 94992 Z= 0.352 Chirality : 0.046 0.266 10784 Planarity : 0.004 0.059 12384 Dihedral : 6.929 55.924 10608 Min Nonbonded Distance : 2.191 Molprobity Statistics. All-atom Clashscore : 8.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 11.16 % Favored : 88.84 % Rotamer: Outliers : 0.50 % Allowed : 32.86 % Favored : 66.64 % 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: -2.85 (0.09), residues: 8576 helix: -0.10 (0.14), residues: 1488 sheet: -3.01 (0.13), residues: 1120 loop : -2.28 (0.08), residues: 5968 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP N 447 HIS 0.002 0.000 HIS H 187 PHE 0.033 0.001 PHE J 515 TYR 0.020 0.001 TYR F 96 ARG 0.027 0.000 ARG H 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 1976 residues out of total 7648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 38 poor density : 1938 time to evaluate : 5.591 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 outliers start: 38 outliers final: 26 residues processed: 1951 average time/residue: 0.5861 time to fit residues: 2057.7445 Evaluate side-chains 1913 residues out of total 7648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 26 poor density : 1887 time to evaluate : 7.403 Switching outliers to nearest non-outliers outliers start: 26 outliers final: 0 residues processed: 26 average time/residue: 0.5089 time to fit residues: 33.3866 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 864 random chunks: chunk 544 optimal weight: 1.9990 chunk 730 optimal weight: 0.0670 chunk 209 optimal weight: 6.9990 chunk 632 optimal weight: 9.9990 chunk 101 optimal weight: 5.9990 chunk 190 optimal weight: 0.9990 chunk 686 optimal weight: 0.0770 chunk 287 optimal weight: 4.9990 chunk 704 optimal weight: 0.6980 chunk 86 optimal weight: 0.9980 chunk 126 optimal weight: 0.8980 overall best weight: 0.5476 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 19 ASN ** A 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 183 ASN ** C 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 72 GLN ** D 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 19 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 134 GLN H 137 ASN ** H 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 19 ASN ** K 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 183 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 242 GLN M 15 GLN M 60 GLN M 145 ASN M 210 GLN N 109 ASN N 127 GLN N 137 ASN N 228 GLN N 344 GLN O 60 GLN ** O 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 242 GLN ** P 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3916 r_free = 0.3916 target = 0.167776 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3383 r_free = 0.3383 target = 0.122129 restraints weight = 89703.639| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 49)----------------| | r_work = 0.3435 r_free = 0.3435 target = 0.126358 restraints weight = 41868.499| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 45)----------------| | r_work = 0.3466 r_free = 0.3466 target = 0.128943 restraints weight = 25855.082| |-----------------------------------------------------------------------------| r_work (final): 0.3439 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7818 moved from start: 0.3856 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 69952 Z= 0.182 Angle : 0.746 14.874 94992 Z= 0.353 Chirality : 0.046 0.249 10784 Planarity : 0.004 0.062 12384 Dihedral : 6.790 54.343 10608 Min Nonbonded Distance : 2.176 Molprobity Statistics. All-atom Clashscore : 8.60 Ramachandran Plot: Outliers : 0.00 % Allowed : 11.42 % Favored : 88.58 % Rotamer: Outliers : 0.63 % Allowed : 33.54 % Favored : 65.83 % 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: -2.74 (0.09), residues: 8576 helix: 0.07 (0.14), residues: 1488 sheet: -2.99 (0.13), residues: 1120 loop : -2.23 (0.08), residues: 5968 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP E 447 HIS 0.002 0.000 HIS B 203 PHE 0.034 0.001 PHE N 515 TYR 0.020 0.001 TYR F 96 ARG 0.015 0.000 ARG J 575 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 28963.00 seconds wall clock time: 500 minutes 57.53 seconds (30057.53 seconds total)