Starting phenix.real_space_refine (version: 1.21rc1) on Thu Apr 20 07:50:12 2023 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w37_32272/04_2023/7w37_32272_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w37_32272/04_2023/7w37_32272.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.0 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w37_32272/04_2023/7w37_32272.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w37_32272/04_2023/7w37_32272.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w37_32272/04_2023/7w37_32272_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w37_32272/04_2023/7w37_32272_updated.pdb" } resolution = 3.0 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.000 sd= 0.002 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: 7 Type Number sf(0) Gaussians Zn 1 6.06 5 P 16 5.49 5 Mg 6 5.21 5 S 612 5.16 5 C 67015 2.51 5 N 18232 2.21 5 O 20143 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "H PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 154": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 74": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 67": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 16": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 54": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 16": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 124": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.24s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-1.21rc1-4938/modules/chem_data/mon_lib" Total number of atoms: 106025 Number of models: 1 Model: "" Number of chains: 54 Chain: "A" Number of atoms: 3240 Number of conformers: 1 Conformer: "" Number of residues, atoms: 413, 3240 Classifications: {'peptide': 413} Link IDs: {'PTRANS': 23, 'TRANS': 389} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "B" Number of atoms: 3042 Number of conformers: 1 Conformer: "" Number of residues, atoms: 388, 3042 Classifications: {'peptide': 388} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 20, 'TRANS': 367} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 2} Unresolved non-hydrogen planarities: 10 Chain: "C" Number of atoms: 2968 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 2968 Classifications: {'peptide': 379} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 16, 'TRANS': 362} Unresolved non-hydrogen bonds: 17 Unresolved non-hydrogen angles: 22 Unresolved non-hydrogen dihedrals: 12 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLU:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Chain: "D" Number of atoms: 3039 Number of conformers: 1 Conformer: "" Number of residues, atoms: 380, 3039 Classifications: {'peptide': 380} Link IDs: {'PTRANS': 17, 'TRANS': 362} Chain: "E" Number of atoms: 2860 Number of conformers: 1 Conformer: "" Number of residues, atoms: 375, 2860 Classifications: {'peptide': 375} Incomplete info: {'truncation_to_alanine': 31} Link IDs: {'PTRANS': 18, 'TRANS': 356} Unresolved non-hydrogen bonds: 121 Unresolved non-hydrogen angles: 149 Unresolved non-hydrogen dihedrals: 98 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'GLN:plan1': 2, 'HIS:plan': 1, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2, 'GLU:plan': 7, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 67 Chain: "F" Number of atoms: 2858 Number of conformers: 1 Conformer: "" Number of residues, atoms: 376, 2858 Classifications: {'peptide': 376} Incomplete info: {'truncation_to_alanine': 27} Link IDs: {'PTRANS': 17, 'TRANS': 358} Chain breaks: 1 Unresolved non-hydrogen bonds: 93 Unresolved non-hydrogen angles: 115 Unresolved non-hydrogen dihedrals: 73 Unresolved non-hydrogen chiralities: 11 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 3, 'HIS:plan': 1, 'ARG:plan': 3, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 42 Chain: "G" Number of atoms: 1889 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1889 Classifications: {'peptide': 244} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 8, 'TRANS': 235} Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 16 Unresolved non-hydrogen dihedrals: 12 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 9 Chain: "H" Number of atoms: 1805 Number of conformers: 1 Conformer: "" Number of residues, atoms: 232, 1805 Classifications: {'peptide': 232} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 10, 'TRANS': 221} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 8 Chain: "I" Number of atoms: 1958 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 250, 1955 Classifications: {'peptide': 250} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 5, 'TRANS': 244} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 15 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Conformer: "B" Number of residues, atoms: 250, 1955 Classifications: {'peptide': 250} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 5, 'TRANS': 244} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 15 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 bond proxies already assigned to first conformer: 1981 Chain: "J" Number of atoms: 1880 Number of conformers: 1 Conformer: "" Number of residues, atoms: 239, 1880 Classifications: {'peptide': 239} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 6, 'TRANS': 232} Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "K" Number of atoms: 1777 Number of conformers: 1 Conformer: "" Number of residues, atoms: 234, 1777 Classifications: {'peptide': 234} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 8, 'TRANS': 225} Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 19 Unresolved non-hydrogen dihedrals: 12 Planarities with less than four sites: {'TYR:plan': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 13 Chain: "L" Number of atoms: 1866 Number of conformers: 1 Conformer: "" Number of residues, atoms: 238, 1866 Classifications: {'peptide': 238} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 10, 'TRANS': 227} Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 7 Chain: "M" Number of atoms: 1876 Number of conformers: 1 Conformer: "" Number of residues, atoms: 240, 1876 Classifications: {'peptide': 240} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 5, 'TRANS': 234} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "N" Number of atoms: 1514 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1514 Classifications: {'peptide': 202} Link IDs: {'PTRANS': 6, 'TRANS': 195} Chain: "O" Number of atoms: 1649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 220, 1649 Classifications: {'peptide': 220} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 8, 'TRANS': 210} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "P" Number of atoms: 1587 Number of conformers: 1 Conformer: "" Number of residues, atoms: 204, 1587 Classifications: {'peptide': 204} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 9, 'TRANS': 194} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "Q" Number of atoms: 1588 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1588 Classifications: {'peptide': 199} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 8, 'TRANS': 190} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'GLN:plan1': 1} Unresolved non-hydrogen planarities: 4 Chain: "R" Number of atoms: 1559 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1559 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 2, 'TRANS': 198} Chain: "S" Number of atoms: 1641 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1641 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 6, 'TRANS': 206} Unresolved non-hydrogen bonds: 13 Unresolved non-hydrogen angles: 16 Unresolved non-hydrogen dihedrals: 10 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 12 Chain: "T" Number of atoms: 1683 Number of conformers: 1 Conformer: "" Number of residues, atoms: 216, 1683 Classifications: {'peptide': 216} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 6, 'TRANS': 208} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "U" Number of atoms: 6748 Number of conformers: 1 Conformer: "" Number of residues, atoms: 862, 6748 Classifications: {'peptide': 862} Link IDs: {'PTRANS': 30, 'TRANS': 831} Chain breaks: 1 Chain: "V" Number of atoms: 3754 Number of conformers: 1 Conformer: "" Number of residues, atoms: 472, 3754 Classifications: {'peptide': 472} Incomplete info: {'truncation_to_alanine': 25} Link IDs: {'PTRANS': 16, 'TRANS': 455} Unresolved non-hydrogen bonds: 101 Unresolved non-hydrogen angles: 123 Unresolved non-hydrogen dihedrals: 84 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLN:plan1': 2, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2, 'PHE:plan': 1, 'GLU:plan': 7, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 73 Chain: "W" Number of atoms: 3635 Number of conformers: 1 Conformer: "" Number of residues, atoms: 446, 3635 Classifications: {'peptide': 446} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 8, 'TRANS': 437} Chain: "X" Number of atoms: 3009 Number of conformers: 1 Conformer: "" Number of residues, atoms: 380, 3009 Classifications: {'peptide': 380} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 369} Chain: "Y" Number of atoms: 3115 Number of conformers: 1 Conformer: "" Number of residues, atoms: 378, 3115 Classifications: {'peptide': 378} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 370} Chain: "Z" Number of atoms: 2281 Number of conformers: 1 Conformer: "" Number of residues, atoms: 286, 2281 Classifications: {'peptide': 286} Link IDs: {'PTRANS': 9, 'TRANS': 276} Chain: "a" Number of atoms: 2995 Number of conformers: 1 Conformer: "" Number of residues, atoms: 373, 2995 Classifications: {'peptide': 373} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 12, 'TRANS': 360} Chain: "b" Number of atoms: 1458 Number of conformers: 1 Conformer: "" Number of residues, atoms: 191, 1458 Classifications: {'peptide': 191} Link IDs: {'PTRANS': 9, 'TRANS': 181} Chain: "c" Number of atoms: 2260 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2260 Classifications: {'peptide': 287} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 276} Chain: "d" Number of atoms: 2116 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2116 Classifications: {'peptide': 257} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 245} Chain: "g" Number of atoms: 1880 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1880 Classifications: {'peptide': 244} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 8, 'TRANS': 235} Unresolved non-hydrogen bonds: 23 Unresolved non-hydrogen angles: 27 Unresolved non-hydrogen dihedrals: 19 Planarities with less than four sites: {'GLU:plan': 3, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 15 Chain: "h" Number of atoms: 1805 Number of conformers: 1 Conformer: "" Number of residues, atoms: 232, 1805 Classifications: {'peptide': 232} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 10, 'TRANS': 221} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'GLU:plan': 2} Unresolved non-hydrogen planarities: 8 Chain: "i" Number of atoms: 1955 Number of conformers: 1 Conformer: "" Number of residues, atoms: 250, 1955 Classifications: {'peptide': 250} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 5, 'TRANS': 244} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 15 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "j" Number of atoms: 1861 Number of conformers: 1 Conformer: "" Number of residues, atoms: 239, 1861 Classifications: {'peptide': 239} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 6, 'TRANS': 232} Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 32 Unresolved non-hydrogen dihedrals: 20 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 4, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 19 Chain: "k" Number of atoms: 1782 Number of conformers: 1 Conformer: "" Number of residues, atoms: 234, 1782 Classifications: {'peptide': 234} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 8, 'TRANS': 225} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'TYR:plan': 1} Unresolved non-hydrogen planarities: 7 Chain: "l" Number of atoms: 1861 Number of conformers: 1 Conformer: "" Number of residues, atoms: 238, 1861 Classifications: {'peptide': 238} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 10, 'TRANS': 227} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 10 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1} Unresolved non-hydrogen planarities: 8 Chain: "m" Number of atoms: 1881 Number of conformers: 1 Conformer: "" Number of residues, atoms: 240, 1881 Classifications: {'peptide': 240} Link IDs: {'PTRANS': 5, 'TRANS': 234} Chain: "n" Number of atoms: 1510 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1510 Classifications: {'peptide': 202} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 6, 'TRANS': 195} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "o" Number of atoms: 1659 Number of conformers: 1 Conformer: "" Number of residues, atoms: 220, 1659 Classifications: {'peptide': 220} Link IDs: {'PCIS': 1, 'PTRANS': 8, 'TRANS': 210} Chain: "p" Number of atoms: 1591 Number of conformers: 1 Conformer: "" Number of residues, atoms: 204, 1591 Classifications: {'peptide': 204} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 194} Chain: "q" Number of atoms: 1588 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1588 Classifications: {'peptide': 199} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 8, 'TRANS': 190} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'GLN:plan1': 1} Unresolved non-hydrogen planarities: 4 Chain: "r" Number of atoms: 1559 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1559 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 2, 'TRANS': 198} Chain: "s" Number of atoms: 1654 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1654 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 206} Chain: "t" Number of atoms: 1687 Number of conformers: 1 Conformer: "" Number of residues, atoms: 216, 1687 Classifications: {'peptide': 216} Link IDs: {'PTRANS': 7, 'TRANS': 208} Chain: "f" Number of atoms: 6866 Number of conformers: 1 Conformer: "" Number of residues, atoms: 889, 6866 Classifications: {'peptide': 889} Link IDs: {'PTRANS': 34, 'TRANS': 854} Chain: "x" Number of atoms: 626 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 626 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "e" Number of atoms: 425 Number of conformers: 1 Conformer: "" Number of residues, atoms: 50, 425 Classifications: {'peptide': 50} Link IDs: {'PTRANS': 1, 'TRANS': 48} Chain: "A" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "B" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "C" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "D" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "E" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "F" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "c" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Residues with excluded nonbonded symmetry interactions: 10 residue: pdb=" N ALA K 120 " occ=0.50 ... (3 atoms not shown) pdb=" CB ALA K 120 " occ=0.50 residue: pdb=" N LYS P 17 " occ=0.50 ... (7 atoms not shown) pdb=" NZ LYS P 17 " occ=0.50 residue: pdb=" N GLN X 380 " occ=0.89 ... (7 atoms not shown) pdb=" NE2 GLN X 380 " occ=0.89 residue: pdb=" N ALA k 120 " occ=0.50 ... (3 atoms not shown) pdb=" CB ALA k 120 " occ=0.50 residue: pdb=" N GLU k 175 " occ=0.50 ... (7 atoms not shown) pdb=" OE2 GLU k 175 " occ=0.50 residue: pdb=" N LYS p 17 " occ=0.50 ... (7 atoms not shown) pdb=" NZ LYS p 17 " occ=0.50 residue: pdb=" N ASN p 18 " occ=0.50 ... (6 atoms not shown) pdb=" ND2 ASN p 18 " occ=0.50 residue: pdb=" N GLU p 78 " occ=0.50 ... (7 atoms not shown) pdb=" OE2 GLU p 78 " occ=0.50 residue: pdb=" N GLY p 79 " occ=0.50 ... (2 atoms not shown) pdb=" O GLY p 79 " occ=0.50 residue: pdb=" N HIS q 99 " occ=0.50 ... (8 atoms not shown) pdb=" NE2 HIS q 99 " occ=0.50 Time building chain proxies: 39.56, per 1000 atoms: 0.37 Number of scatterers: 106025 At special positions: 0 Unit cell: (337.705, 203.445, 214.405, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 7 Type Number sf(0) Zn 1 29.99 S 612 16.00 P 16 15.00 Mg 6 11.99 O 20143 8.00 N 18232 7.00 C 67015 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=2, symmetry=0 Simple disulfide: pdb=" SG CYS A 236 " - pdb=" SG CYS A 270 " distance=2.03 Simple disulfide: pdb=" SG CYS U 633 " - pdb=" SG CYS U 659 " 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 Time building additional restraints: 32.34 Conformation dependent library (CDL) restraints added in 13.0 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN c 401 " pdb="ZN ZN c 401 " - pdb=" NE2 HIS c 115 " pdb="ZN ZN c 401 " - pdb=" NE2 HIS c 113 " 26860 Ramachandran restraints generated. 13430 Oldfield, 0 Emsley, 13430 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 25278 Finding SS restraints... Warning!!! ksdssp method is not applicable forstructures with more than 99999 atoms! Switching to from_ca. running find_ss_from_ca liberal... Secondary structure from input PDB file: 497 helices and 83 sheets defined 55.6% alpha, 13.9% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 29.24 Creating SS restraints... Processing helix chain 'A' and resid 26 through 36 Processing helix chain 'A' and resid 38 through 64 removed outlier: 4.386A pdb=" N ARG A 43 " --> pdb=" O SER A 39 " (cutoff:3.500A) removed outlier: 4.923A pdb=" N GLN A 44 " --> pdb=" O THR A 40 " (cutoff:3.500A) Processing helix chain 'A' and resid 74 through 79 removed outlier: 3.959A pdb=" N TRP A 78 " --> pdb=" O PRO A 74 " (cutoff:3.500A) Processing helix chain 'A' and resid 82 through 92 removed outlier: 5.101A pdb=" N THR A 86 " --> pdb=" O ALA A 82 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N GLN A 91 " --> pdb=" O LEU A 87 " (cutoff:3.500A) Proline residue: A 92 - end of helix Processing helix chain 'A' and resid 130 through 135 removed outlier: 4.832A pdb=" N ILE A 134 " --> pdb=" O ALA A 130 " (cutoff:3.500A) removed outlier: 5.559A pdb=" N GLU A 135 " --> pdb=" O PRO A 131 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 130 through 135' Processing helix chain 'A' and resid 158 through 165 removed outlier: 4.938A pdb=" N MET A 164 " --> pdb=" O THR A 160 " (cutoff:3.500A) removed outlier: 4.854A pdb=" N GLN A 165 " --> pdb=" O VAL A 161 " (cutoff:3.500A) Processing helix chain 'A' and resid 173 through 178 removed outlier: 4.088A pdb=" N VAL A 177 " --> pdb=" O THR A 173 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N GLY A 178 " --> pdb=" O TYR A 174 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 173 through 178' Processing helix chain 'A' and resid 180 through 197 removed outlier: 3.764A pdb=" N VAL A 190 " --> pdb=" O LYS A 186 " (cutoff:3.500A) removed outlier: 4.443A pdb=" N THR A 193 " --> pdb=" O GLU A 189 " (cutoff:3.500A) Proline residue: A 194 - end of helix Processing helix chain 'A' and resid 198 through 205 removed outlier: 5.072A pdb=" N VAL A 202 " --> pdb=" O PRO A 198 " (cutoff:3.500A) Processing helix chain 'A' and resid 221 through 233 Processing helix chain 'A' and resid 241 through 246 removed outlier: 3.980A pdb=" N LEU A 245 " --> pdb=" O ILE A 241 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N VAL A 246 " --> pdb=" O GLY A 242 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 241 through 246' Processing helix chain 'A' and resid 251 through 267 removed outlier: 3.676A pdb=" N THR A 266 " --> pdb=" O GLU A 262 " (cutoff:3.500A) removed outlier: 4.416A pdb=" N LYS A 267 " --> pdb=" O MET A 263 " (cutoff:3.500A) Processing helix chain 'A' and resid 276 through 281 removed outlier: 4.132A pdb=" N ILE A 280 " --> pdb=" O GLU A 276 " (cutoff:3.500A) Processing helix chain 'A' and resid 292 through 307 Processing helix chain 'A' and resid 328 through 333 Processing helix chain 'A' and resid 347 through 360 removed outlier: 5.728A pdb=" N ARG A 351 " --> pdb=" O ASP A 347 " (cutoff:3.500A) Processing helix chain 'A' and resid 369 through 378 removed outlier: 3.999A pdb=" N LEU A 373 " --> pdb=" O ARG A 369 " (cutoff:3.500A) Proline residue: A 378 - end of helix Processing helix chain 'A' and resid 381 through 400 removed outlier: 3.810A pdb=" N ALA A 399 " --> pdb=" O PHE A 395 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ARG A 400 " --> pdb=" O ALA A 396 " (cutoff:3.500A) Processing helix chain 'A' and resid 405 through 417 Processing helix chain 'A' and resid 425 through 430 removed outlier: 4.167A pdb=" N TYR A 429 " --> pdb=" O ALA A 425 " (cutoff:3.500A) Processing helix chain 'A' and resid 418 through 423 removed outlier: 3.698A pdb=" N ALA A 421 " --> pdb=" O LYS A 418 " (cutoff:3.500A) removed outlier: 4.333A pdb=" N LYS A 422 " --> pdb=" O SER A 419 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N PHE A 423 " --> pdb=" O TYR A 420 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 418 through 423' Processing helix chain 'B' and resid 58 through 87 removed outlier: 4.314A pdb=" N MET B 85 " --> pdb=" O ASN B 81 " (cutoff:3.500A) removed outlier: 4.442A pdb=" N LYS B 86 " --> pdb=" O GLN B 82 " (cutoff:3.500A) Proline residue: B 87 - end of helix Processing helix chain 'B' and resid 92 through 104 removed outlier: 5.200A pdb=" N ARG B 96 " --> pdb=" O GLN B 92 " (cutoff:3.500A) removed outlier: 5.031A pdb=" N GLY B 104 " --> pdb=" O ASP B 100 " (cutoff:3.500A) Processing helix chain 'B' and resid 168 through 175 removed outlier: 3.925A pdb=" N THR B 172 " --> pdb=" O ASP B 168 " (cutoff:3.500A) Processing helix chain 'B' and resid 183 through 188 removed outlier: 4.261A pdb=" N ILE B 187 " --> pdb=" O THR B 183 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N GLY B 188 " --> pdb=" O TYR B 184 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 183 through 188' Processing helix chain 'B' and resid 190 through 201 removed outlier: 5.599A pdb=" N ILE B 194 " --> pdb=" O LEU B 190 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N GLN B 195 " --> pdb=" O ASP B 191 " (cutoff:3.500A) Processing helix chain 'B' and resid 202 through 207 Processing helix chain 'B' and resid 208 through 215 removed outlier: 5.074A pdb=" N GLU B 212 " --> pdb=" O PRO B 208 " (cutoff:3.500A) Processing helix chain 'B' and resid 231 through 243 Processing helix chain 'B' and resid 251 through 256 removed outlier: 4.101A pdb=" N LEU B 255 " --> pdb=" O VAL B 251 " (cutoff:3.500A) removed outlier: 4.917A pdb=" N ILE B 256 " --> pdb=" O GLY B 252 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 251 through 256' Processing helix chain 'B' and resid 261 through 278 removed outlier: 4.430A pdb=" N LYS B 265 " --> pdb=" O GLY B 261 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N HIS B 277 " --> pdb=" O VAL B 273 " (cutoff:3.500A) removed outlier: 4.364A pdb=" N ALA B 278 " --> pdb=" O ALA B 274 " (cutoff:3.500A) Processing helix chain 'B' and resid 286 through 293 removed outlier: 4.770A pdb=" N ILE B 290 " --> pdb=" O GLU B 286 " (cutoff:3.500A) removed outlier: 4.593A pdb=" N GLY B 291 " --> pdb=" O ILE B 287 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N LYS B 293 " --> pdb=" O ALA B 289 " (cutoff:3.500A) Processing helix chain 'B' and resid 301 through 317 removed outlier: 3.900A pdb=" N ILE B 305 " --> pdb=" O GLY B 301 " (cutoff:3.500A) Processing helix chain 'B' and resid 338 through 343 removed outlier: 3.793A pdb=" N ILE B 342 " --> pdb=" O ASP B 338 " (cutoff:3.500A) Processing helix chain 'B' and resid 357 through 370 Processing helix chain 'B' and resid 379 through 388 removed outlier: 3.875A pdb=" N LEU B 383 " --> pdb=" O THR B 379 " (cutoff:3.500A) removed outlier: 4.277A pdb=" N LYS B 387 " --> pdb=" O LEU B 383 " (cutoff:3.500A) removed outlier: 5.230A pdb=" N ASP B 388 " --> pdb=" O ILE B 384 " (cutoff:3.500A) Processing helix chain 'B' and resid 391 through 410 Processing helix chain 'B' and resid 415 through 427 removed outlier: 3.822A pdb=" N PHE B 419 " --> pdb=" O THR B 415 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N GLU B 424 " --> pdb=" O LYS B 420 " (cutoff:3.500A) Processing helix chain 'C' and resid 22 through 65 removed outlier: 3.731A pdb=" N LYS C 27 " --> pdb=" O TYR C 23 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N GLU C 30 " --> pdb=" O SER C 26 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N LEU C 31 " --> pdb=" O LYS C 27 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N GLN C 32 " --> pdb=" O ILE C 28 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N LEU C 33 " --> pdb=" O GLU C 29 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ILE C 34 " --> pdb=" O GLU C 30 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N LEU C 63 " --> pdb=" O LEU C 59 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N GLN C 64 " --> pdb=" O ARG C 60 " (cutoff:3.500A) Processing helix chain 'C' and resid 104 through 109 removed outlier: 4.878A pdb=" N THR C 109 " --> pdb=" O ILE C 105 " (cutoff:3.500A) Processing helix chain 'C' and resid 132 through 142 Processing helix chain 'C' and resid 154 through 171 removed outlier: 4.770A pdb=" N LEU C 167 " --> pdb=" O GLU C 163 " (cutoff:3.500A) Proline residue: C 168 - end of helix Processing helix chain 'C' and resid 172 through 179 removed outlier: 4.019A pdb=" N LEU C 178 " --> pdb=" O LEU C 174 " (cutoff:3.500A) Processing helix chain 'C' and resid 195 through 208 Processing helix chain 'C' and resid 217 through 225 removed outlier: 3.706A pdb=" N GLN C 221 " --> pdb=" O SER C 217 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N LYS C 222 " --> pdb=" O GLU C 218 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N PHE C 223 " --> pdb=" O LEU C 219 " (cutoff:3.500A) Processing helix chain 'C' and resid 232 through 242 removed outlier: 4.616A pdb=" N VAL C 236 " --> pdb=" O ARG C 232 " (cutoff:3.500A) removed outlier: 4.350A pdb=" N MET C 237 " --> pdb=" O GLU C 233 " (cutoff:3.500A) Processing helix chain 'C' and resid 253 through 258 removed outlier: 4.437A pdb=" N SER C 257 " --> pdb=" O SER C 253 " (cutoff:3.500A) removed outlier: 7.995A pdb=" N ARG C 258 " --> pdb=" O ILE C 254 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 253 through 258' Processing helix chain 'C' and resid 267 through 283 removed outlier: 5.365A pdb=" N GLY C 282 " --> pdb=" O ASN C 278 " (cutoff:3.500A) Processing helix chain 'C' and resid 297 through 302 removed outlier: 4.427A pdb=" N LEU C 301 " --> pdb=" O ARG C 297 " (cutoff:3.500A) removed outlier: 5.902A pdb=" N ASP C 302 " --> pdb=" O ILE C 298 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 297 through 302' Processing helix chain 'C' and resid 321 through 334 removed outlier: 4.098A pdb=" N ILE C 328 " --> pdb=" O ALA C 324 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ARG C 334 " --> pdb=" O LYS C 330 " (cutoff:3.500A) Processing helix chain 'C' and resid 343 through 352 removed outlier: 4.321A pdb=" N ILE C 347 " --> pdb=" O ASN C 343 " (cutoff:3.500A) Proline residue: C 352 - end of helix Processing helix chain 'C' and resid 355 through 374 removed outlier: 3.921A pdb=" N VAL C 359 " --> pdb=" O SER C 355 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N LYS C 360 " --> pdb=" O GLY C 356 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N GLU C 373 " --> pdb=" O TYR C 369 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N ARG C 374 " --> pdb=" O ALA C 370 " (cutoff:3.500A) Processing helix chain 'C' and resid 379 through 397 removed outlier: 5.156A pdb=" N LYS C 397 " --> pdb=" O LYS C 393 " (cutoff:3.500A) Processing helix chain 'D' and resid 40 through 76 removed outlier: 4.161A pdb=" N TYR D 44 " --> pdb=" O LEU D 40 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N LYS D 45 " --> pdb=" O TYR D 41 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N VAL D 56 " --> pdb=" O GLU D 52 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N GLN D 57 " --> pdb=" O PHE D 53 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N GLU D 58 " --> pdb=" O LEU D 54 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N GLU D 59 " --> pdb=" O GLU D 55 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LYS D 66 " --> pdb=" O LYS D 62 " (cutoff:3.500A) Processing helix chain 'D' and resid 120 through 125 removed outlier: 4.602A pdb=" N LEU D 124 " --> pdb=" O ASP D 120 " (cutoff:3.500A) removed outlier: 5.681A pdb=" N LYS D 125 " --> pdb=" O ARG D 121 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 120 through 125' Processing helix chain 'D' and resid 163 through 168 removed outlier: 3.945A pdb=" N ILE D 167 " --> pdb=" O MET D 163 " (cutoff:3.500A) removed outlier: 5.399A pdb=" N GLY D 168 " --> pdb=" O TYR D 164 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 163 through 168' Processing helix chain 'D' and resid 170 through 187 removed outlier: 3.565A pdb=" N GLU D 182 " --> pdb=" O ARG D 178 " (cutoff:3.500A) removed outlier: 4.983A pdb=" N LEU D 183 " --> pdb=" O GLU D 179 " (cutoff:3.500A) Proline residue: D 184 - end of helix Processing helix chain 'D' and resid 188 through 195 Processing helix chain 'D' and resid 211 through 223 Processing helix chain 'D' and resid 231 through 236 removed outlier: 4.511A pdb=" N PHE D 235 " --> pdb=" O VAL D 231 " (cutoff:3.500A) removed outlier: 4.896A pdb=" N VAL D 236 " --> pdb=" O GLY D 232 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 231 through 236' Processing helix chain 'D' and resid 241 through 257 removed outlier: 3.801A pdb=" N VAL D 250 " --> pdb=" O MET D 246 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N PHE D 251 " --> pdb=" O VAL D 247 " (cutoff:3.500A) Processing helix chain 'D' and resid 279 through 299 removed outlier: 6.222A pdb=" N ARG D 283 " --> pdb=" O THR D 279 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N VAL D 285 " --> pdb=" O ALA D 281 " (cutoff:3.500A) removed outlier: 4.574A pdb=" N PHE D 299 " --> pdb=" O GLN D 295 " (cutoff:3.500A) Processing helix chain 'D' and resid 318 through 323 removed outlier: 4.042A pdb=" N LEU D 322 " --> pdb=" O ASP D 318 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ARG D 323 " --> pdb=" O PRO D 319 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 318 through 323' Processing helix chain 'D' and resid 337 through 353 removed outlier: 5.432A pdb=" N LYS D 341 " --> pdb=" O ASP D 337 " (cutoff:3.500A) removed outlier: 4.496A pdb=" N LYS D 351 " --> pdb=" O THR D 347 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N MET D 352 " --> pdb=" O ILE D 348 " (cutoff:3.500A) removed outlier: 5.008A pdb=" N ASN D 353 " --> pdb=" O THR D 349 " (cutoff:3.500A) Processing helix chain 'D' and resid 359 through 366 removed outlier: 4.415A pdb=" N TYR D 363 " --> pdb=" O ASP D 359 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N ARG D 366 " --> pdb=" O ASP D 362 " (cutoff:3.500A) Processing helix chain 'D' and resid 371 through 390 removed outlier: 3.786A pdb=" N ILE D 375 " --> pdb=" O SER D 371 " (cutoff:3.500A) Processing helix chain 'D' and resid 395 through 408 removed outlier: 4.510A pdb=" N LYS D 408 " --> pdb=" O LYS D 404 " (cutoff:3.500A) Processing helix chain 'D' and resid 77 through 84 removed outlier: 3.673A pdb=" N LYS D 80 " --> pdb=" O GLU D 77 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N ARG D 81 " --> pdb=" O GLU D 78 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N GLN D 83 " --> pdb=" O LYS D 80 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N SER D 84 " --> pdb=" O ARG D 81 " (cutoff:3.500A) Processing helix chain 'E' and resid 16 through 52 removed outlier: 3.821A pdb=" N ARG E 25 " --> pdb=" O GLU E 21 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LEU E 26 " --> pdb=" O ILE E 22 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N GLN E 51 " --> pdb=" O LEU E 47 " (cutoff:3.500A) removed outlier: 4.681A pdb=" N SER E 52 " --> pdb=" O LYS E 48 " (cutoff:3.500A) Processing helix chain 'E' and resid 88 through 93 removed outlier: 4.313A pdb=" N LEU E 92 " --> pdb=" O ASP E 88 " (cutoff:3.500A) removed outlier: 5.272A pdb=" N LYS E 93 " --> pdb=" O LYS E 89 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 88 through 93' Processing helix chain 'E' and resid 116 through 125 removed outlier: 4.222A pdb=" N TYR E 120 " --> pdb=" O ASP E 116 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N HIS E 124 " --> pdb=" O TYR E 120 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N GLU E 125 " --> pdb=" O ASN E 121 " (cutoff:3.500A) Processing helix chain 'E' and resid 131 through 136 removed outlier: 4.148A pdb=" N ILE E 135 " --> pdb=" O SER E 131 " (cutoff:3.500A) removed outlier: 5.472A pdb=" N GLY E 136 " --> pdb=" O TYR E 132 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 131 through 136' Processing helix chain 'E' and resid 138 through 155 removed outlier: 3.721A pdb=" N VAL E 148 " --> pdb=" O GLU E 144 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N LEU E 151 " --> pdb=" O GLU E 147 " (cutoff:3.500A) Proline residue: E 152 - end of helix Processing helix chain 'E' and resid 156 through 163 Processing helix chain 'E' and resid 179 through 192 removed outlier: 3.583A pdb=" N GLN E 190 " --> pdb=" O ALA E 186 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N LEU E 191 " --> pdb=" O VAL E 187 " (cutoff:3.500A) Processing helix chain 'E' and resid 199 through 204 removed outlier: 7.017A pdb=" N ILE E 203 " --> pdb=" O VAL E 199 " (cutoff:3.500A) removed outlier: 6.332A pdb=" N VAL E 204 " --> pdb=" O SER E 200 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 199 through 204' Processing helix chain 'E' and resid 209 through 226 removed outlier: 3.926A pdb=" N GLN E 226 " --> pdb=" O ALA E 222 " (cutoff:3.500A) Processing helix chain 'E' and resid 247 through 265 removed outlier: 5.176A pdb=" N ARG E 251 " --> pdb=" O THR E 247 " (cutoff:3.500A) removed outlier: 5.070A pdb=" N GLU E 252 " --> pdb=" O SER E 248 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N ILE E 253 " --> pdb=" O ALA E 249 " (cutoff:3.500A) Processing helix chain 'E' and resid 286 through 291 Processing helix chain 'E' and resid 305 through 318 Processing helix chain 'E' and resid 327 through 336 removed outlier: 4.049A pdb=" N ILE E 331 " --> pdb=" O ASP E 327 " (cutoff:3.500A) removed outlier: 4.607A pdb=" N ASP E 336 " --> pdb=" O VAL E 332 " (cutoff:3.500A) Processing helix chain 'E' and resid 339 through 358 removed outlier: 4.534A pdb=" N LEU E 343 " --> pdb=" O ASN E 339 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N ARG E 344 " --> pdb=" O GLY E 340 " (cutoff:3.500A) removed outlier: 5.113A pdb=" N ALA E 357 " --> pdb=" O PHE E 353 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N ASP E 358 " --> pdb=" O ALA E 354 " (cutoff:3.500A) Processing helix chain 'E' and resid 363 through 380 removed outlier: 3.952A pdb=" N PHE E 367 " --> pdb=" O VAL E 363 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N MET E 368 " --> pdb=" O GLN E 364 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N ASP E 376 " --> pdb=" O ARG E 372 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N LYS E 379 " --> pdb=" O ALA E 375 " (cutoff:3.500A) removed outlier: 5.482A pdb=" N LEU E 380 " --> pdb=" O ASP E 376 " (cutoff:3.500A) Processing helix chain 'E' and resid 235 through 240 removed outlier: 4.323A pdb=" N GLY E 240 " --> pdb=" O ILE E 235 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 235 through 240' Processing helix chain 'F' and resid 45 through 84 removed outlier: 4.616A pdb=" N ASP F 49 " --> pdb=" O THR F 45 " (cutoff:3.500A) Processing helix chain 'F' and resid 141 through 146 removed outlier: 4.067A pdb=" N LEU F 145 " --> pdb=" O ASP F 141 " (cutoff:3.500A) removed outlier: 5.372A pdb=" N LYS F 146 " --> pdb=" O ALA F 142 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 141 through 146' Processing helix chain 'F' and resid 169 through 176 removed outlier: 4.033A pdb=" N GLU F 176 " --> pdb=" O VAL F 172 " (cutoff:3.500A) Processing helix chain 'F' and resid 191 through 208 removed outlier: 4.730A pdb=" N LEU F 204 " --> pdb=" O GLU F 200 " (cutoff:3.500A) Proline residue: F 205 - end of helix Processing helix chain 'F' and resid 209 through 216 removed outlier: 3.841A pdb=" N LEU F 215 " --> pdb=" O LYS F 211 " (cutoff:3.500A) Processing helix chain 'F' and resid 232 through 244 Processing helix chain 'F' and resid 252 through 258 removed outlier: 4.152A pdb=" N LEU F 256 " --> pdb=" O ALA F 252 " (cutoff:3.500A) removed outlier: 4.926A pdb=" N VAL F 257 " --> pdb=" O GLY F 253 " (cutoff:3.500A) removed outlier: 5.937A pdb=" N GLN F 258 " --> pdb=" O PRO F 254 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 252 through 258' Processing helix chain 'F' and resid 262 through 279 removed outlier: 4.273A pdb=" N ALA F 279 " --> pdb=" O ALA F 275 " (cutoff:3.500A) Processing helix chain 'F' and resid 288 through 293 removed outlier: 3.927A pdb=" N THR F 293 " --> pdb=" O ASP F 289 " (cutoff:3.500A) Processing helix chain 'F' and resid 303 through 318 removed outlier: 5.311A pdb=" N GLN F 307 " --> pdb=" O ASP F 303 " (cutoff:3.500A) Processing helix chain 'F' and resid 334 through 339 removed outlier: 4.292A pdb=" N LEU F 338 " --> pdb=" O ARG F 334 " (cutoff:3.500A) removed outlier: 5.571A pdb=" N ASP F 339 " --> pdb=" O VAL F 335 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 334 through 339' Processing helix chain 'F' and resid 344 through 349 removed outlier: 6.990A pdb=" N LEU F 348 " --> pdb=" O ARG F 344 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N ASP F 349 " --> pdb=" O SER F 345 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 344 through 349' Processing helix chain 'F' and resid 358 through 371 removed outlier: 6.086A pdb=" N ARG F 362 " --> pdb=" O ASN F 358 " (cutoff:3.500A) removed outlier: 4.141A pdb=" N ALA F 363 " --> pdb=" O GLU F 359 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ARG F 371 " --> pdb=" O GLN F 367 " (cutoff:3.500A) Processing helix chain 'F' and resid 380 through 389 removed outlier: 4.431A pdb=" N ASP F 389 " --> pdb=" O ALA F 385 " (cutoff:3.500A) Processing helix chain 'F' and resid 392 through 411 removed outlier: 3.845A pdb=" N CYS F 400 " --> pdb=" O CYS F 396 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N VAL F 401 " --> pdb=" O LYS F 397 " (cutoff:3.500A) Processing helix chain 'F' and resid 416 through 429 Processing helix chain 'G' and resid 22 through 35 removed outlier: 3.675A pdb=" N ILE G 32 " --> pdb=" O ALA G 28 " (cutoff:3.500A) removed outlier: 4.582A pdb=" N ASN G 33 " --> pdb=" O PHE G 29 " (cutoff:3.500A) removed outlier: 4.499A pdb=" N GLN G 34 " --> pdb=" O LYS G 30 " (cutoff:3.500A) removed outlier: 4.932A pdb=" N GLY G 35 " --> pdb=" O ALA G 31 " (cutoff:3.500A) Processing helix chain 'G' and resid 62 through 67 removed outlier: 4.179A pdb=" N VAL G 66 " --> pdb=" O ASP G 62 " (cutoff:3.500A) removed outlier: 5.011A pdb=" N THR G 67 " --> pdb=" O SER G 63 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 62 through 67' Processing helix chain 'G' and resid 83 through 106 Processing helix chain 'G' and resid 110 through 129 removed outlier: 4.065A pdb=" N VAL G 124 " --> pdb=" O ASP G 120 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N TYR G 125 " --> pdb=" O ILE G 121 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N THR G 126 " --> pdb=" O SER G 122 " (cutoff:3.500A) removed outlier: 5.160A pdb=" N ALA G 129 " --> pdb=" O TYR G 125 " (cutoff:3.500A) Processing helix chain 'G' and resid 171 through 186 removed outlier: 3.659A pdb=" N LYS G 184 " --> pdb=" O GLU G 180 " (cutoff:3.500A) removed outlier: 4.451A pdb=" N LYS G 185 " --> pdb=" O LYS G 181 " (cutoff:3.500A) removed outlier: 4.768A pdb=" N LYS G 186 " --> pdb=" O LYS G 182 " (cutoff:3.500A) Processing helix chain 'G' and resid 190 through 207 removed outlier: 3.774A pdb=" N LEU G 202 " --> pdb=" O ALA G 198 " (cutoff:3.500A) Processing helix chain 'G' and resid 231 through 245 removed outlier: 4.044A pdb=" N ARG G 245 " --> pdb=" O ALA G 241 " (cutoff:3.500A) Processing helix chain 'g' and resid 22 through 35 removed outlier: 3.573A pdb=" N GLU g 26 " --> pdb=" O LEU g 22 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ILE g 32 " --> pdb=" O ALA g 28 " (cutoff:3.500A) removed outlier: 4.455A pdb=" N ASN g 33 " --> pdb=" O PHE g 29 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N GLN g 34 " --> pdb=" O LYS g 30 " (cutoff:3.500A) removed outlier: 4.964A pdb=" N GLY g 35 " --> pdb=" O ALA g 31 " (cutoff:3.500A) Processing helix chain 'g' and resid 62 through 67 removed outlier: 4.633A pdb=" N VAL g 66 " --> pdb=" O ASP g 62 " (cutoff:3.500A) removed outlier: 5.214A pdb=" N THR g 67 " --> pdb=" O SER g 63 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 62 through 67' Processing helix chain 'g' and resid 83 through 106 Processing helix chain 'g' and resid 110 through 129 removed outlier: 4.045A pdb=" N VAL g 124 " --> pdb=" O ASP g 120 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N TYR g 125 " --> pdb=" O ILE g 121 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N THR g 126 " --> pdb=" O SER g 122 " (cutoff:3.500A) removed outlier: 5.036A pdb=" N ALA g 129 " --> pdb=" O TYR g 125 " (cutoff:3.500A) Processing helix chain 'g' and resid 171 through 186 removed outlier: 4.265A pdb=" N LYS g 185 " --> pdb=" O LYS g 181 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N LYS g 186 " --> pdb=" O LYS g 182 " (cutoff:3.500A) Processing helix chain 'g' and resid 190 through 207 Processing helix chain 'g' and resid 211 through 216 removed outlier: 4.466A pdb=" N ILE g 215 " --> pdb=" O LYS g 211 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N GLU g 216 " --> pdb=" O PRO g 212 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 211 through 216' Processing helix chain 'g' and resid 231 through 244 removed outlier: 4.386A pdb=" N GLU g 244 " --> pdb=" O VAL g 240 " (cutoff:3.500A) Processing helix chain 'H' and resid 19 through 33 removed outlier: 3.731A pdb=" N GLY H 32 " --> pdb=" O ALA H 28 " (cutoff:3.500A) removed outlier: 5.370A pdb=" N ALA H 33 " --> pdb=" O VAL H 29 " (cutoff:3.500A) Processing helix chain 'H' and resid 79 through 102 Processing helix chain 'H' and resid 106 through 124 Processing helix chain 'H' and resid 166 through 178 Processing helix chain 'H' and resid 183 through 199 removed outlier: 4.041A pdb=" N SER H 198 " --> pdb=" O THR H 194 " (cutoff:3.500A) Processing helix chain 'H' and resid 222 through 233 removed outlier: 4.790A pdb=" N ALA H 232 " --> pdb=" O ASP H 228 " (cutoff:3.500A) removed outlier: 4.949A pdb=" N ILE H 233 " --> pdb=" O TYR H 229 " (cutoff:3.500A) Processing helix chain 'h' and resid 19 through 33 removed outlier: 3.584A pdb=" N GLY h 31 " --> pdb=" O ALA h 27 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N GLY h 32 " --> pdb=" O ALA h 28 " (cutoff:3.500A) removed outlier: 5.648A pdb=" N ALA h 33 " --> pdb=" O VAL h 29 " (cutoff:3.500A) Processing helix chain 'h' and resid 79 through 102 Processing helix chain 'h' and resid 106 through 124 Processing helix chain 'h' and resid 166 through 178 Processing helix chain 'h' and resid 183 through 199 removed outlier: 4.045A pdb=" N SER h 198 " --> pdb=" O THR h 194 " (cutoff:3.500A) Processing helix chain 'h' and resid 222 through 233 Processing helix chain 'I' and resid 18 through 32 removed outlier: 3.756A pdb=" N HIS I 30 " --> pdb=" O GLU I 26 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N ALA I 31 " --> pdb=" O ALA I 27 " (cutoff:3.500A) removed outlier: 5.342A pdb=" N GLY I 32 " --> pdb=" O ILE I 28 " (cutoff:3.500A) Processing helix chain 'I' and resid 79 through 102 Processing helix chain 'I' and resid 106 through 124 removed outlier: 3.736A pdb=" N ILE I 117 " --> pdb=" O ALA I 113 " (cutoff:3.500A) Processing helix chain 'I' and resid 167 through 179 removed outlier: 3.634A pdb=" N ALA I 171 " --> pdb=" O ASN I 167 " (cutoff:3.500A) Processing helix chain 'I' and resid 185 through 201 Processing helix chain 'I' and resid 207 through 212 removed outlier: 4.017A pdb=" N VAL I 211 " --> pdb=" O SER I 207 " (cutoff:3.500A) removed outlier: 5.929A pdb=" N GLU I 212 " --> pdb=" O ALA I 208 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 207 through 212' Processing helix chain 'I' and resid 229 through 251 Processing helix chain 'i' and resid 18 through 32 removed outlier: 3.913A pdb=" N HIS i 30 " --> pdb=" O GLU i 26 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N ALA i 31 " --> pdb=" O ALA i 27 " (cutoff:3.500A) removed outlier: 5.397A pdb=" N GLY i 32 " --> pdb=" O ILE i 28 " (cutoff:3.500A) Processing helix chain 'i' and resid 79 through 102 Processing helix chain 'i' and resid 106 through 124 removed outlier: 3.758A pdb=" N ILE i 117 " --> pdb=" O ALA i 113 " (cutoff:3.500A) Processing helix chain 'i' and resid 167 through 179 Processing helix chain 'i' and resid 185 through 201 Processing helix chain 'i' and resid 207 through 212 removed outlier: 4.139A pdb=" N VAL i 211 " --> pdb=" O SER i 207 " (cutoff:3.500A) removed outlier: 6.005A pdb=" N GLU i 212 " --> pdb=" O ALA i 208 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 207 through 212' Processing helix chain 'i' and resid 229 through 251 Processing helix chain 'J' and resid 16 through 29 removed outlier: 3.575A pdb=" N LYS J 28 " --> pdb=" O GLU J 24 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N GLY J 29 " --> pdb=" O ALA J 25 " (cutoff:3.500A) Processing helix chain 'J' and resid 55 through 60 removed outlier: 4.379A pdb=" N VAL J 59 " --> pdb=" O ASP J 55 " (cutoff:3.500A) removed outlier: 4.248A pdb=" N ARG J 60 " --> pdb=" O GLU J 56 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 55 through 60' Processing helix chain 'J' and resid 76 through 99 Processing helix chain 'J' and resid 103 through 121 Processing helix chain 'J' and resid 164 through 176 removed outlier: 3.812A pdb=" N VAL J 168 " --> pdb=" O GLY J 164 " (cutoff:3.500A) Processing helix chain 'J' and resid 177 through 182 Processing helix chain 'J' and resid 183 through 199 removed outlier: 4.097A pdb=" N VAL J 198 " --> pdb=" O ALA J 194 " (cutoff:3.500A) Processing helix chain 'J' and resid 221 through 240 removed outlier: 4.952A pdb=" N GLU J 240 " --> pdb=" O LYS J 236 " (cutoff:3.500A) Processing helix chain 'j' and resid 16 through 29 removed outlier: 3.539A pdb=" N GLY j 29 " --> pdb=" O ALA j 25 " (cutoff:3.500A) Processing helix chain 'j' and resid 55 through 60 removed outlier: 4.325A pdb=" N VAL j 59 " --> pdb=" O ASP j 55 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N ARG j 60 " --> pdb=" O GLU j 56 " (cutoff:3.500A) No H-bonds generated for 'chain 'j' and resid 55 through 60' Processing helix chain 'j' and resid 76 through 99 Processing helix chain 'j' and resid 103 through 121 removed outlier: 3.631A pdb=" N TYR j 118 " --> pdb=" O LEU j 114 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N THR j 119 " --> pdb=" O LYS j 115 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N GLN j 120 " --> pdb=" O GLN j 116 " (cutoff:3.500A) Processing helix chain 'j' and resid 164 through 176 removed outlier: 3.713A pdb=" N VAL j 168 " --> pdb=" O GLY j 164 " (cutoff:3.500A) Processing helix chain 'j' and resid 177 through 182 Processing helix chain 'j' and resid 183 through 199 removed outlier: 3.906A pdb=" N VAL j 198 " --> pdb=" O ALA j 194 " (cutoff:3.500A) Processing helix chain 'j' and resid 221 through 240 Processing helix chain 'K' and resid 21 through 34 removed outlier: 4.036A pdb=" N LYS K 32 " --> pdb=" O ILE K 28 " (cutoff:3.500A) removed outlier: 4.577A pdb=" N LEU K 33 " --> pdb=" O GLU K 29 " (cutoff:3.500A) removed outlier: 4.583A pdb=" N GLY K 34 " --> pdb=" O ALA K 30 " (cutoff:3.500A) Processing helix chain 'K' and resid 60 through 65 removed outlier: 4.248A pdb=" N ILE K 64 " --> pdb=" O GLU K 60 " (cutoff:3.500A) removed outlier: 5.589A pdb=" N GLU K 65 " --> pdb=" O PRO K 61 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 60 through 65' Processing helix chain 'K' and resid 81 through 103 removed outlier: 3.877A pdb=" N ALA K 85 " --> pdb=" O LEU K 81 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N LYS K 86 " --> pdb=" O ILE K 82 " (cutoff:3.500A) removed outlier: 5.205A pdb=" N THR K 87 " --> pdb=" O ALA K 83 " (cutoff:3.500A) removed outlier: 4.385A pdb=" N LEU K 88 " --> pdb=" O ASP K 84 " (cutoff:3.500A) Processing helix chain 'K' and resid 108 through 121 removed outlier: 4.060A pdb=" N LEU K 119 " --> pdb=" O ALA K 115 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N ALA K 120 " --> pdb=" O VAL K 116 " (cutoff:3.500A) removed outlier: 5.511A pdb=" N LEU K 121 " --> pdb=" O SER K 117 " (cutoff:3.500A) Processing helix chain 'K' and resid 173 through 185 removed outlier: 3.722A pdb=" N GLU K 183 " --> pdb=" O SER K 179 " (cutoff:3.500A) Processing helix chain 'K' and resid 190 through 206 Processing helix chain 'K' and resid 230 through 241 removed outlier: 4.363A pdb=" N ASP K 240 " --> pdb=" O GLU K 236 " (cutoff:3.500A) removed outlier: 4.350A pdb=" N ILE K 241 " --> pdb=" O VAL K 237 " (cutoff:3.500A) Processing helix chain 'k' and resid 21 through 34 removed outlier: 4.147A pdb=" N LYS k 32 " --> pdb=" O ILE k 28 " (cutoff:3.500A) removed outlier: 4.396A pdb=" N LEU k 33 " --> pdb=" O GLU k 29 " (cutoff:3.500A) removed outlier: 4.631A pdb=" N GLY k 34 " --> pdb=" O ALA k 30 " (cutoff:3.500A) Processing helix chain 'k' and resid 60 through 65 removed outlier: 4.207A pdb=" N ILE k 64 " --> pdb=" O GLU k 60 " (cutoff:3.500A) removed outlier: 5.420A pdb=" N GLU k 65 " --> pdb=" O PRO k 61 " (cutoff:3.500A) No H-bonds generated for 'chain 'k' and resid 60 through 65' Processing helix chain 'k' and resid 81 through 103 removed outlier: 3.773A pdb=" N ALA k 85 " --> pdb=" O LEU k 81 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N LYS k 86 " --> pdb=" O ILE k 82 " (cutoff:3.500A) removed outlier: 4.923A pdb=" N THR k 87 " --> pdb=" O ALA k 83 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N LEU k 88 " --> pdb=" O ASP k 84 " (cutoff:3.500A) Processing helix chain 'k' and resid 108 through 121 removed outlier: 4.075A pdb=" N LEU k 119 " --> pdb=" O ALA k 115 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ALA k 120 " --> pdb=" O VAL k 116 " (cutoff:3.500A) removed outlier: 5.514A pdb=" N LEU k 121 " --> pdb=" O SER k 117 " (cutoff:3.500A) Processing helix chain 'k' and resid 173 through 185 removed outlier: 3.731A pdb=" N ALA k 177 " --> pdb=" O ALA k 173 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N SER k 179 " --> pdb=" O GLU k 175 " (cutoff:3.500A) Processing helix chain 'k' and resid 190 through 206 Processing helix chain 'k' and resid 230 through 241 removed outlier: 3.804A pdb=" N GLU k 236 " --> pdb=" O GLU k 232 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N VAL k 237 " --> pdb=" O GLU k 233 " (cutoff:3.500A) Processing helix chain 'L' and resid 19 through 32 removed outlier: 3.695A pdb=" N VAL L 29 " --> pdb=" O ALA L 25 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N LYS L 30 " --> pdb=" O MET L 26 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N GLN L 31 " --> pdb=" O GLU L 27 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N GLY L 32 " --> pdb=" O ALA L 28 " (cutoff:3.500A) Processing helix chain 'L' and resid 77 through 99 Processing helix chain 'L' and resid 104 through 123 removed outlier: 4.118A pdb=" N ILE L 118 " --> pdb=" O SER L 114 " (cutoff:3.500A) Proline residue: L 119 - end of helix removed outlier: 3.781A pdb=" N ARG L 122 " --> pdb=" O ILE L 118 " (cutoff:3.500A) removed outlier: 6.257A pdb=" N TYR L 123 " --> pdb=" O PRO L 119 " (cutoff:3.500A) Processing helix chain 'L' and resid 164 through 180 removed outlier: 4.505A pdb=" N ALA L 168 " --> pdb=" O ARG L 164 " (cutoff:3.500A) removed outlier: 5.517A pdb=" N SER L 177 " --> pdb=" O GLU L 173 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N GLU L 178 " --> pdb=" O ARG L 174 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N PHE L 179 " --> pdb=" O HIS L 175 " (cutoff:3.500A) removed outlier: 4.572A pdb=" N MET L 180 " --> pdb=" O MET L 176 " (cutoff:3.500A) Processing helix chain 'L' and resid 183 through 200 removed outlier: 3.791A pdb=" N GLU L 197 " --> pdb=" O ARG L 193 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N THR L 198 " --> pdb=" O ALA L 194 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N LEU L 199 " --> pdb=" O LEU L 195 " (cutoff:3.500A) Proline residue: L 200 - end of helix Processing helix chain 'L' and resid 225 through 236 removed outlier: 4.339A pdb=" N SER L 230 " --> pdb=" O ASP L 226 " (cutoff:3.500A) Proline residue: L 231 - end of helix removed outlier: 3.951A pdb=" N GLY L 235 " --> pdb=" O PRO L 231 " (cutoff:3.500A) removed outlier: 4.314A pdb=" N LEU L 236 " --> pdb=" O PHE L 232 " (cutoff:3.500A) Processing helix chain 'L' and resid 4 through 9 removed outlier: 4.550A pdb=" N ASP L 7 " --> pdb=" O ASN L 4 " (cutoff:3.500A) removed outlier: 5.162A pdb=" N ASN L 8 " --> pdb=" O GLN L 5 " (cutoff:3.500A) removed outlier: 4.840A pdb=" N ASP L 9 " --> pdb=" O TYR L 6 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 4 through 9' Processing helix chain 'l' and resid 19 through 32 removed outlier: 3.577A pdb=" N GLU l 23 " --> pdb=" O ILE l 19 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N LYS l 30 " --> pdb=" O MET l 26 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N GLN l 31 " --> pdb=" O GLU l 27 " (cutoff:3.500A) removed outlier: 4.855A pdb=" N GLY l 32 " --> pdb=" O ALA l 28 " (cutoff:3.500A) Processing helix chain 'l' and resid 77 through 99 Processing helix chain 'l' and resid 104 through 123 removed outlier: 4.072A pdb=" N ILE l 118 " --> pdb=" O SER l 114 " (cutoff:3.500A) Proline residue: l 119 - end of helix removed outlier: 3.764A pdb=" N ARG l 122 " --> pdb=" O ILE l 118 " (cutoff:3.500A) removed outlier: 6.089A pdb=" N TYR l 123 " --> pdb=" O PRO l 119 " (cutoff:3.500A) Processing helix chain 'l' and resid 164 through 180 removed outlier: 4.530A pdb=" N ALA l 168 " --> pdb=" O ARG l 164 " (cutoff:3.500A) removed outlier: 5.440A pdb=" N SER l 177 " --> pdb=" O GLU l 173 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N GLU l 178 " --> pdb=" O ARG l 174 " (cutoff:3.500A) removed outlier: 4.278A pdb=" N PHE l 179 " --> pdb=" O HIS l 175 " (cutoff:3.500A) removed outlier: 4.854A pdb=" N MET l 180 " --> pdb=" O MET l 176 " (cutoff:3.500A) Processing helix chain 'l' and resid 183 through 200 removed outlier: 3.731A pdb=" N GLU l 197 " --> pdb=" O ARG l 193 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N THR l 198 " --> pdb=" O ALA l 194 " (cutoff:3.500A) removed outlier: 4.181A pdb=" N LEU l 199 " --> pdb=" O LEU l 195 " (cutoff:3.500A) Proline residue: l 200 - end of helix Processing helix chain 'l' and resid 225 through 236 removed outlier: 4.301A pdb=" N SER l 230 " --> pdb=" O ASP l 226 " (cutoff:3.500A) Proline residue: l 231 - end of helix removed outlier: 6.050A pdb=" N GLY l 235 " --> pdb=" O PRO l 231 " (cutoff:3.500A) removed outlier: 5.561A pdb=" N LEU l 236 " --> pdb=" O PHE l 232 " (cutoff:3.500A) Processing helix chain 'l' and resid 4 through 9 removed outlier: 4.836A pdb=" N ASP l 7 " --> pdb=" O ASN l 4 " (cutoff:3.500A) removed outlier: 4.490A pdb=" N ASN l 8 " --> pdb=" O GLN l 5 " (cutoff:3.500A) removed outlier: 5.182A pdb=" N ASP l 9 " --> pdb=" O TYR l 6 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 4 through 9' Processing helix chain 'M' and resid 20 through 33 removed outlier: 3.947A pdb=" N GLU M 24 " --> pdb=" O VAL M 20 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N ASN M 32 " --> pdb=" O LYS M 28 " (cutoff:3.500A) removed outlier: 4.494A pdb=" N SER M 33 " --> pdb=" O ALA M 29 " (cutoff:3.500A) Processing helix chain 'M' and resid 80 through 102 Processing helix chain 'M' and resid 107 through 124 removed outlier: 4.070A pdb=" N TYR M 122 " --> pdb=" O TYR M 118 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N THR M 123 " --> pdb=" O VAL M 119 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N LEU M 124 " --> pdb=" O HIS M 120 " (cutoff:3.500A) Processing helix chain 'M' and resid 168 through 179 removed outlier: 4.509A pdb=" N LYS M 178 " --> pdb=" O THR M 174 " (cutoff:3.500A) removed outlier: 5.110A pdb=" N LEU M 179 " --> pdb=" O GLU M 175 " (cutoff:3.500A) Processing helix chain 'M' and resid 185 through 201 removed outlier: 3.966A pdb=" N LYS M 191 " --> pdb=" O ARG M 187 " (cutoff:3.500A) Processing helix chain 'M' and resid 228 through 244 Processing helix chain 'm' and resid 20 through 33 removed outlier: 3.623A pdb=" N GLU m 24 " --> pdb=" O VAL m 20 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N ASN m 32 " --> pdb=" O LYS m 28 " (cutoff:3.500A) removed outlier: 4.771A pdb=" N SER m 33 " --> pdb=" O ALA m 29 " (cutoff:3.500A) Processing helix chain 'm' and resid 80 through 102 Processing helix chain 'm' and resid 107 through 124 removed outlier: 3.996A pdb=" N TYR m 122 " --> pdb=" O TYR m 118 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N THR m 123 " --> pdb=" O VAL m 119 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N LEU m 124 " --> pdb=" O HIS m 120 " (cutoff:3.500A) Processing helix chain 'm' and resid 168 through 179 removed outlier: 3.978A pdb=" N LYS m 178 " --> pdb=" O THR m 174 " (cutoff:3.500A) removed outlier: 4.503A pdb=" N LEU m 179 " --> pdb=" O GLU m 175 " (cutoff:3.500A) Processing helix chain 'm' and resid 185 through 201 removed outlier: 3.732A pdb=" N LYS m 191 " --> pdb=" O ARG m 187 " (cutoff:3.500A) Processing helix chain 'm' and resid 228 through 244 Processing helix chain 'N' and resid 48 through 71 Processing helix chain 'N' and resid 75 through 91 Processing helix chain 'N' and resid 131 through 143 removed outlier: 3.947A pdb=" N ILE N 135 " --> pdb=" O GLY N 131 " (cutoff:3.500A) removed outlier: 4.992A pdb=" N GLY N 137 " --> pdb=" O SER N 133 " (cutoff:3.500A) removed outlier: 5.305A pdb=" N TYR N 138 " --> pdb=" O TYR N 134 " (cutoff:3.500A) Processing helix chain 'N' and resid 148 through 167 Processing helix chain 'n' and resid 48 through 71 Processing helix chain 'n' and resid 75 through 91 Processing helix chain 'n' and resid 131 through 143 removed outlier: 4.049A pdb=" N ILE n 135 " --> pdb=" O GLY n 131 " (cutoff:3.500A) removed outlier: 5.022A pdb=" N GLY n 137 " --> pdb=" O SER n 133 " (cutoff:3.500A) removed outlier: 5.308A pdb=" N TYR n 138 " --> pdb=" O TYR n 134 " (cutoff:3.500A) Processing helix chain 'n' and resid 148 through 167 Processing helix chain 'O' and resid 48 through 71 Processing helix chain 'O' and resid 75 through 91 removed outlier: 3.900A pdb=" N ARG O 89 " --> pdb=" O GLN O 85 " (cutoff:3.500A) removed outlier: 4.110A pdb=" N TYR O 90 " --> pdb=" O MET O 86 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N GLN O 91 " --> pdb=" O LEU O 87 " (cutoff:3.500A) Processing helix chain 'O' and resid 130 through 142 removed outlier: 3.950A pdb=" N ALA O 134 " --> pdb=" O GLY O 130 " (cutoff:3.500A) Processing helix chain 'O' and resid 147 through 166 Processing helix chain 'o' and resid 48 through 71 Processing helix chain 'o' and resid 75 through 91 removed outlier: 3.614A pdb=" N ALA o 79 " --> pdb=" O ARG o 75 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N TYR o 90 " --> pdb=" O MET o 86 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N GLN o 91 " --> pdb=" O LEU o 87 " (cutoff:3.500A) Processing helix chain 'o' and resid 130 through 142 removed outlier: 3.826A pdb=" N ALA o 134 " --> pdb=" O GLY o 130 " (cutoff:3.500A) Processing helix chain 'o' and resid 147 through 166 Processing helix chain 'P' and resid 2 through 8 removed outlier: 3.636A pdb=" N TYR P 6 " --> pdb=" O SER P 2 " (cutoff:3.500A) removed outlier: 4.986A pdb=" N ASN P 7 " --> pdb=" O ILE P 3 " (cutoff:3.500A) removed outlier: 4.197A pdb=" N GLY P 8 " --> pdb=" O MET P 4 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 2 through 8' Processing helix chain 'P' and resid 56 through 79 Processing helix chain 'P' and resid 83 through 99 removed outlier: 4.210A pdb=" N LYS P 98 " --> pdb=" O LEU P 94 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N ARG P 99 " --> pdb=" O LEU P 95 " (cutoff:3.500A) Processing helix chain 'P' and resid 142 through 153 Processing helix chain 'P' and resid 159 through 179 removed outlier: 3.895A pdb=" N ARG P 177 " --> pdb=" O ASN P 173 " (cutoff:3.500A) removed outlier: 5.080A pdb=" N ALA P 179 " --> pdb=" O VAL P 175 " (cutoff:3.500A) Processing helix chain 'p' and resid 2 through 8 removed outlier: 4.585A pdb=" N ASN p 7 " --> pdb=" O ILE p 3 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N GLY p 8 " --> pdb=" O MET p 4 " (cutoff:3.500A) Processing helix chain 'p' and resid 56 through 79 Processing helix chain 'p' and resid 83 through 99 removed outlier: 4.427A pdb=" N LYS p 98 " --> pdb=" O LEU p 94 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N ARG p 99 " --> pdb=" O LEU p 95 " (cutoff:3.500A) Processing helix chain 'p' and resid 142 through 153 removed outlier: 3.721A pdb=" N SER p 152 " --> pdb=" O GLY p 148 " (cutoff:3.500A) Processing helix chain 'p' and resid 159 through 179 removed outlier: 4.356A pdb=" N ARG p 177 " --> pdb=" O ASN p 173 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N ASP p 178 " --> pdb=" O ALA p 174 " (cutoff:3.500A) removed outlier: 5.719A pdb=" N ALA p 179 " --> pdb=" O VAL p 175 " (cutoff:3.500A) Processing helix chain 'Q' and resid 50 through 72 removed outlier: 6.640A pdb=" N VAL Q 54 " --> pdb=" O ALA Q 50 " (cutoff:3.500A) Processing helix chain 'Q' and resid 76 through 95 removed outlier: 3.826A pdb=" N CYS Q 91 " --> pdb=" O ASN Q 87 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N LEU Q 92 " --> pdb=" O LEU Q 88 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ARG Q 93 " --> pdb=" O ALA Q 89 " (cutoff:3.500A) removed outlier: 4.643A pdb=" N SER Q 94 " --> pdb=" O ASP Q 90 " (cutoff:3.500A) removed outlier: 5.378A pdb=" N ARG Q 95 " --> pdb=" O CYS Q 91 " (cutoff:3.500A) Processing helix chain 'Q' and resid 133 through 147 removed outlier: 4.557A pdb=" N PHE Q 137 " --> pdb=" O GLY Q 133 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N LEU Q 138 " --> pdb=" O TYR Q 134 " (cutoff:3.500A) removed outlier: 5.311A pdb=" N SER Q 141 " --> pdb=" O PHE Q 137 " (cutoff:3.500A) removed outlier: 4.593A pdb=" N ILE Q 142 " --> pdb=" O LEU Q 138 " (cutoff:3.500A) Processing helix chain 'Q' and resid 152 through 170 Processing helix chain 'q' and resid 50 through 72 removed outlier: 6.681A pdb=" N VAL q 54 " --> pdb=" O ALA q 50 " (cutoff:3.500A) Processing helix chain 'q' and resid 76 through 95 removed outlier: 4.301A pdb=" N ARG q 93 " --> pdb=" O ALA q 89 " (cutoff:3.500A) removed outlier: 4.495A pdb=" N SER q 94 " --> pdb=" O ASP q 90 " (cutoff:3.500A) removed outlier: 5.550A pdb=" N ARG q 95 " --> pdb=" O CYS q 91 " (cutoff:3.500A) Processing helix chain 'q' and resid 133 through 147 removed outlier: 4.516A pdb=" N PHE q 137 " --> pdb=" O GLY q 133 " (cutoff:3.500A) removed outlier: 4.239A pdb=" N LEU q 138 " --> pdb=" O TYR q 134 " (cutoff:3.500A) removed outlier: 5.338A pdb=" N SER q 141 " --> pdb=" O PHE q 137 " (cutoff:3.500A) removed outlier: 4.731A pdb=" N ILE q 142 " --> pdb=" O LEU q 138 " (cutoff:3.500A) Processing helix chain 'q' and resid 152 through 170 Processing helix chain 'R' and resid 48 through 71 Processing helix chain 'R' and resid 75 through 91 removed outlier: 4.099A pdb=" N GLN R 89 " --> pdb=" O ASN R 85 " (cutoff:3.500A) removed outlier: 4.970A pdb=" N TYR R 90 " --> pdb=" O MET R 86 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N LYS R 91 " --> pdb=" O VAL R 87 " (cutoff:3.500A) Processing helix chain 'R' and resid 131 through 143 removed outlier: 3.721A pdb=" N VAL R 138 " --> pdb=" O TYR R 134 " (cutoff:3.500A) Processing helix chain 'R' and resid 148 through 167 Processing helix chain 'R' and resid 191 through 201 removed outlier: 3.610A pdb=" N GLY R 201 " --> pdb=" O GLU R 197 " (cutoff:3.500A) Processing helix chain 'r' and resid 48 through 71 Processing helix chain 'r' and resid 75 through 91 removed outlier: 4.112A pdb=" N GLN r 89 " --> pdb=" O ASN r 85 " (cutoff:3.500A) removed outlier: 4.787A pdb=" N TYR r 90 " --> pdb=" O MET r 86 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N LYS r 91 " --> pdb=" O VAL r 87 " (cutoff:3.500A) Processing helix chain 'r' and resid 131 through 143 removed outlier: 3.756A pdb=" N VAL r 138 " --> pdb=" O TYR r 134 " (cutoff:3.500A) Processing helix chain 'r' and resid 148 through 167 Processing helix chain 'r' and resid 191 through 201 Processing helix chain 'S' and resid 57 through 80 Processing helix chain 'S' and resid 84 through 100 removed outlier: 3.838A pdb=" N ARG S 99 " --> pdb=" O ILE S 95 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N ARG S 100 " --> pdb=" O LEU S 96 " (cutoff:3.500A) Processing helix chain 'S' and resid 141 through 153 Proline residue: S 147 - end of helix Processing helix chain 'S' and resid 167 through 186 removed outlier: 3.652A pdb=" N ARG S 185 " --> pdb=" O SER S 181 " (cutoff:3.500A) Processing helix chain 's' and resid 57 through 80 Processing helix chain 's' and resid 84 through 100 removed outlier: 3.848A pdb=" N ARG s 99 " --> pdb=" O ILE s 95 " (cutoff:3.500A) removed outlier: 4.174A pdb=" N ARG s 100 " --> pdb=" O LEU s 96 " (cutoff:3.500A) Processing helix chain 's' and resid 141 through 153 Proline residue: s 147 - end of helix Processing helix chain 's' and resid 167 through 186 Processing helix chain 'T' and resid 56 through 78 removed outlier: 3.948A pdb=" N LEU T 77 " --> pdb=" O ASP T 73 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N GLY T 78 " --> pdb=" O GLU T 74 " (cutoff:3.500A) Processing helix chain 'T' and resid 84 through 103 removed outlier: 3.611A pdb=" N LYS T 102 " --> pdb=" O SER T 98 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N MET T 103 " --> pdb=" O ARG T 99 " (cutoff:3.500A) Processing helix chain 'T' and resid 140 through 158 removed outlier: 4.244A pdb=" N TYR T 144 " --> pdb=" O GLY T 140 " (cutoff:3.500A) removed outlier: 4.561A pdb=" N GLN T 147 " --> pdb=" O ALA T 143 " (cutoff:3.500A) Proline residue: T 148 - end of helix removed outlier: 3.922A pdb=" N LYS T 156 " --> pdb=" O GLU T 152 " (cutoff:3.500A) Proline residue: T 158 - end of helix Processing helix chain 'T' and resid 161 through 180 Processing helix chain 'T' and resid 209 through 215 removed outlier: 4.964A pdb=" N HIS T 213 " --> pdb=" O TRP T 209 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N MET T 214 " --> pdb=" O ASP T 210 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE T 215 " --> pdb=" O ILE T 211 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 209 through 215' Processing helix chain 't' and resid 56 through 78 removed outlier: 4.058A pdb=" N LEU t 77 " --> pdb=" O ASP t 73 " (cutoff:3.500A) removed outlier: 4.244A pdb=" N GLY t 78 " --> pdb=" O GLU t 74 " (cutoff:3.500A) Processing helix chain 't' and resid 84 through 103 Processing helix chain 't' and resid 140 through 158 removed outlier: 4.316A pdb=" N TYR t 144 " --> pdb=" O GLY t 140 " (cutoff:3.500A) removed outlier: 4.739A pdb=" N GLN t 147 " --> pdb=" O ALA t 143 " (cutoff:3.500A) Proline residue: t 148 - end of helix Proline residue: t 158 - end of helix Processing helix chain 't' and resid 161 through 180 Processing helix chain 't' and resid 209 through 215 removed outlier: 4.743A pdb=" N HIS t 213 " --> pdb=" O TRP t 209 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N MET t 214 " --> pdb=" O ASP t 210 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILE t 215 " --> pdb=" O ILE t 211 " (cutoff:3.500A) No H-bonds generated for 'chain 't' and resid 209 through 215' Processing helix chain 'U' and resid 7 through 12 removed outlier: 4.598A pdb=" N LEU U 11 " --> pdb=" O GLY U 7 " (cutoff:3.500A) removed outlier: 5.044A pdb=" N LEU U 12 " --> pdb=" O ILE U 8 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 7 through 12' Processing helix chain 'U' and resid 16 through 31 removed outlier: 3.889A pdb=" N ASN U 28 " --> pdb=" O LEU U 24 " (cutoff:3.500A) removed outlier: 4.696A pdb=" N ALA U 29 " --> pdb=" O HIS U 25 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N VAL U 30 " --> pdb=" O LYS U 26 " (cutoff:3.500A) Processing helix chain 'U' and resid 34 through 39 Processing helix chain 'U' and resid 43 through 51 removed outlier: 3.788A pdb=" N VAL U 47 " --> pdb=" O ASP U 43 " (cutoff:3.500A) Processing helix chain 'U' and resid 56 through 72 removed outlier: 6.092A pdb=" N ALA U 60 " --> pdb=" O SER U 56 " (cutoff:3.500A) removed outlier: 4.696A pdb=" N ALA U 61 " --> pdb=" O ARG U 57 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N HIS U 70 " --> pdb=" O LYS U 66 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N LEU U 71 " --> pdb=" O VAL U 67 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N GLY U 72 " --> pdb=" O PHE U 68 " (cutoff:3.500A) Processing helix chain 'U' and resid 73 through 85 removed outlier: 3.753A pdb=" N GLY U 85 " --> pdb=" O ALA U 81 " (cutoff:3.500A) Processing helix chain 'U' and resid 86 through 91 removed outlier: 4.724A pdb=" N ASN U 91 " --> pdb=" O LEU U 87 " (cutoff:3.500A) Processing helix chain 'U' and resid 94 through 119 removed outlier: 4.307A pdb=" N GLU U 98 " --> pdb=" O SER U 94 " (cutoff:3.500A) removed outlier: 4.422A pdb=" N THR U 99 " --> pdb=" O GLU U 95 " (cutoff:3.500A) Proline residue: U 119 - end of helix Processing helix chain 'U' and resid 127 through 145 removed outlier: 3.774A pdb=" N HIS U 145 " --> pdb=" O CYS U 141 " (cutoff:3.500A) Processing helix chain 'U' and resid 146 through 158 removed outlier: 4.571A pdb=" N ALA U 150 " --> pdb=" O LYS U 146 " (cutoff:3.500A) Processing helix chain 'U' and resid 159 through 169 removed outlier: 3.522A pdb=" N PHE U 163 " --> pdb=" O ARG U 159 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ILE U 167 " --> pdb=" O PHE U 163 " (cutoff:3.500A) removed outlier: 4.591A pdb=" N LEU U 168 " --> pdb=" O GLU U 164 " (cutoff:3.500A) removed outlier: 4.910A pdb=" N GLU U 169 " --> pdb=" O LYS U 165 " (cutoff:3.500A) Processing helix chain 'U' and resid 175 through 187 removed outlier: 6.149A pdb=" N SER U 180 " --> pdb=" O MET U 176 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N LEU U 181 " --> pdb=" O LEU U 177 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N LYS U 182 " --> pdb=" O ALA U 178 " (cutoff:3.500A) Processing helix chain 'U' and resid 190 through 208 removed outlier: 3.644A pdb=" N ARG U 194 " --> pdb=" O ASN U 190 " (cutoff:3.500A) removed outlier: 4.226A pdb=" N LYS U 196 " --> pdb=" O GLN U 192 " (cutoff:3.500A) removed outlier: 4.370A pdb=" N LYS U 203 " --> pdb=" O ARG U 199 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N ILE U 204 " --> pdb=" O VAL U 200 " (cutoff:3.500A) Processing helix chain 'U' and resid 212 through 224 removed outlier: 4.163A pdb=" N VAL U 216 " --> pdb=" O ASP U 212 " (cutoff:3.500A) Processing helix chain 'U' and resid 225 through 240 removed outlier: 4.077A pdb=" N VAL U 229 " --> pdb=" O ASP U 225 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N SER U 230 " --> pdb=" O PRO U 226 " (cutoff:3.500A) Processing helix chain 'U' and resid 241 through 256 removed outlier: 4.672A pdb=" N GLN U 247 " --> pdb=" O LEU U 243 " (cutoff:3.500A) removed outlier: 4.972A pdb=" N ILE U 248 " --> pdb=" O MET U 244 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N CYS U 249 " --> pdb=" O ALA U 245 " (cutoff:3.500A) Processing helix chain 'U' and resid 257 through 270 removed outlier: 4.367A pdb=" N GLN U 266 " --> pdb=" O SER U 262 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N ASN U 267 " --> pdb=" O SER U 263 " (cutoff:3.500A) Processing helix chain 'U' and resid 320 through 328 removed outlier: 3.952A pdb=" N ILE U 326 " --> pdb=" O THR U 322 " (cutoff:3.500A) Processing helix chain 'U' and resid 331 through 346 Processing helix chain 'U' and resid 349 through 360 removed outlier: 4.431A pdb=" N LEU U 353 " --> pdb=" O ASP U 349 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N ASP U 358 " --> pdb=" O LYS U 354 " (cutoff:3.500A) removed outlier: 4.903A pdb=" N ALA U 359 " --> pdb=" O ASN U 355 " (cutoff:3.500A) removed outlier: 4.115A pdb=" N VAL U 360 " --> pdb=" O THR U 356 " (cutoff:3.500A) Processing helix chain 'U' and resid 364 through 378 removed outlier: 4.001A pdb=" N SER U 374 " --> pdb=" O VAL U 370 " (cutoff:3.500A) Processing helix chain 'U' and resid 383 through 390 removed outlier: 4.478A pdb=" N ARG U 387 " --> pdb=" O ASP U 383 " (cutoff:3.500A) removed outlier: 4.937A pdb=" N ASN U 389 " --> pdb=" O PHE U 385 " (cutoff:3.500A) removed outlier: 4.979A pdb=" N LEU U 390 " --> pdb=" O LEU U 386 " (cutoff:3.500A) Processing helix chain 'U' and resid 391 through 396 removed outlier: 4.747A pdb=" N ALA U 396 " --> pdb=" O TRP U 392 " (cutoff:3.500A) Processing helix chain 'U' and resid 397 through 413 removed outlier: 5.345A pdb=" N LYS U 401 " --> pdb=" O THR U 397 " (cutoff:3.500A) removed outlier: 6.109A pdb=" N PHE U 402 " --> pdb=" O ASN U 398 " (cutoff:3.500A) Processing helix chain 'U' and resid 419 through 427 removed outlier: 4.070A pdb=" N THR U 425 " --> pdb=" O GLN U 421 " (cutoff:3.500A) removed outlier: 5.099A pdb=" N TYR U 426 " --> pdb=" O LEU U 422 " (cutoff:3.500A) removed outlier: 4.702A pdb=" N LEU U 427 " --> pdb=" O MET U 423 " (cutoff:3.500A) Processing helix chain 'U' and resid 436 through 451 removed outlier: 3.637A pdb=" N GLY U 442 " --> pdb=" O GLN U 438 " (cutoff:3.500A) removed outlier: 4.557A pdb=" N LEU U 443 " --> pdb=" O GLU U 439 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N TYR U 444 " --> pdb=" O GLY U 440 " (cutoff:3.500A) Processing helix chain 'U' and resid 455 through 468 removed outlier: 4.071A pdb=" N ASP U 459 " --> pdb=" O GLY U 455 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N ASN U 467 " --> pdb=" O ASN U 463 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N ALA U 468 " --> pdb=" O GLN U 464 " (cutoff:3.500A) Processing helix chain 'U' and resid 470 through 486 removed outlier: 4.334A pdb=" N ARG U 474 " --> pdb=" O ASN U 470 " (cutoff:3.500A) removed outlier: 5.775A pdb=" N HIS U 475 " --> pdb=" O ASP U 471 " (cutoff:3.500A) removed outlier: 4.728A pdb=" N GLY U 476 " --> pdb=" O ILE U 472 " (cutoff:3.500A) Processing helix chain 'U' and resid 490 through 504 removed outlier: 3.671A pdb=" N LEU U 496 " --> pdb=" O ASP U 492 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N ASP U 504 " --> pdb=" O ASN U 500 " (cutoff:3.500A) Processing helix chain 'U' and resid 505 through 521 removed outlier: 4.461A pdb=" N GLU U 510 " --> pdb=" O ALA U 506 " (cutoff:3.500A) removed outlier: 5.205A pdb=" N ALA U 511 " --> pdb=" O VAL U 507 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N MET U 520 " --> pdb=" O LEU U 516 " (cutoff:3.500A) Processing helix chain 'U' and resid 525 through 539 removed outlier: 3.930A pdb=" N GLN U 537 " --> pdb=" O VAL U 533 " (cutoff:3.500A) removed outlier: 4.448A pdb=" N GLU U 538 " --> pdb=" O GLY U 534 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N THR U 539 " --> pdb=" O TYR U 535 " (cutoff:3.500A) Processing helix chain 'U' and resid 541 through 557 removed outlier: 4.454A pdb=" N LEU U 545 " --> pdb=" O HIS U 541 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N VAL U 550 " --> pdb=" O ARG U 546 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N ALA U 553 " --> pdb=" O ALA U 549 " (cutoff:3.500A) removed outlier: 4.429A pdb=" N MET U 556 " --> pdb=" O ILE U 552 " (cutoff:3.500A) removed outlier: 5.095A pdb=" N TYR U 557 " --> pdb=" O ALA U 553 " (cutoff:3.500A) Processing helix chain 'U' and resid 563 through 573 Processing helix chain 'U' and resid 575 through 591 Processing helix chain 'U' and resid 595 through 609 removed outlier: 3.841A pdb=" N ALA U 606 " --> pdb=" O LEU U 602 " (cutoff:3.500A) Processing helix chain 'U' and resid 611 through 627 removed outlier: 3.981A pdb=" N LEU U 622 " --> pdb=" O ALA U 618 " (cutoff:3.500A) removed outlier: 5.115A pdb=" N GLY U 623 " --> pdb=" O VAL U 619 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N PHE U 624 " --> pdb=" O GLU U 620 " (cutoff:3.500A) Processing helix chain 'U' and resid 629 through 643 removed outlier: 4.317A pdb=" N CYS U 633 " --> pdb=" O THR U 629 " (cutoff:3.500A) Proline residue: U 634 - end of helix removed outlier: 5.592A pdb=" N LEU U 639 " --> pdb=" O SER U 635 " (cutoff:3.500A) removed outlier: 4.402A pdb=" N LEU U 640 " --> pdb=" O VAL U 636 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N GLU U 642 " --> pdb=" O SER U 638 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N SER U 643 " --> pdb=" O LEU U 639 " (cutoff:3.500A) Processing helix chain 'U' and resid 645 through 661 Processing helix chain 'U' and resid 665 through 677 Proline residue: U 674 - end of helix removed outlier: 4.687A pdb=" N ASN U 677 " --> pdb=" O GLU U 673 " (cutoff:3.500A) Processing helix chain 'U' and resid 680 through 696 removed outlier: 3.883A pdb=" N ILE U 696 " --> pdb=" O ALA U 692 " (cutoff:3.500A) Processing helix chain 'U' and resid 704 through 719 removed outlier: 4.380A pdb=" N GLN U 708 " --> pdb=" O PRO U 704 " (cutoff:3.500A) Processing helix chain 'U' and resid 723 through 739 removed outlier: 3.948A pdb=" N ASP U 738 " --> pdb=" O GLN U 734 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N ALA U 739 " --> pdb=" O GLY U 735 " (cutoff:3.500A) Processing helix chain 'U' and resid 756 through 769 removed outlier: 4.031A pdb=" N GLN U 768 " --> pdb=" O LEU U 764 " (cutoff:3.500A) removed outlier: 5.126A pdb=" N PHE U 769 " --> pdb=" O VAL U 765 " (cutoff:3.500A) Processing helix chain 'U' and resid 772 through 784 removed outlier: 3.693A pdb=" N SER U 776 " --> pdb=" O TRP U 772 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N HIS U 777 " --> pdb=" O PHE U 773 " (cutoff:3.500A) removed outlier: 5.151A pdb=" N PHE U 778 " --> pdb=" O PRO U 774 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N LEU U 779 " --> pdb=" O LEU U 775 " (cutoff:3.500A) removed outlier: 7.483A pdb=" N SER U 780 " --> pdb=" O SER U 776 " (cutoff:3.500A) removed outlier: 6.595A pdb=" N LEU U 781 " --> pdb=" O HIS U 777 " (cutoff:3.500A) removed outlier: 5.763A pdb=" N ALA U 782 " --> pdb=" O PHE U 778 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N THR U 784 " --> pdb=" O SER U 780 " (cutoff:3.500A) Processing helix chain 'U' and resid 807 through 812 removed outlier: 4.101A pdb=" N PHE U 811 " --> pdb=" O LYS U 807 " (cutoff:3.500A) Processing helix chain 'U' and resid 834 through 851 removed outlier: 4.175A pdb=" N LYS U 849 " --> pdb=" O GLU U 845 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N GLU U 850 " --> pdb=" O LYS U 846 " (cutoff:3.500A) Processing helix chain 'U' and resid 885 through 892 removed outlier: 4.309A pdb=" N LYS U 890 " --> pdb=" O PRO U 886 " (cutoff:3.500A) removed outlier: 4.572A pdb=" N VAL U 891 " --> pdb=" O ALA U 887 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LEU U 892 " --> pdb=" O GLN U 888 " (cutoff:3.500A) Processing helix chain 'V' and resid 54 through 89 Processing helix chain 'V' and resid 91 through 105 Proline residue: V 102 - end of helix Processing helix chain 'V' and resid 109 through 121 Processing helix chain 'V' and resid 125 through 136 Proline residue: V 133 - end of helix removed outlier: 5.274A pdb=" N GLU V 136 " --> pdb=" O LEU V 132 " (cutoff:3.500A) Processing helix chain 'V' and resid 152 through 158 Proline residue: V 158 - end of helix Processing helix chain 'V' and resid 160 through 179 Processing helix chain 'V' and resid 181 through 199 removed outlier: 3.823A pdb=" N GLN V 198 " --> pdb=" O LYS V 194 " (cutoff:3.500A) removed outlier: 5.122A pdb=" N ASN V 199 " --> pdb=" O ILE V 195 " (cutoff:3.500A) Processing helix chain 'V' and resid 204 through 222 removed outlier: 3.681A pdb=" N LYS V 209 " --> pdb=" O LEU V 205 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N PHE V 220 " --> pdb=" O ARG V 216 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N LEU V 221 " --> pdb=" O VAL V 217 " (cutoff:3.500A) Processing helix chain 'V' and resid 225 through 242 removed outlier: 4.150A pdb=" N SER V 229 " --> pdb=" O ASP V 225 " (cutoff:3.500A) removed outlier: 4.482A pdb=" N PHE V 230 " --> pdb=" O VAL V 226 " (cutoff:3.500A) Processing helix chain 'V' and resid 244 through 262 removed outlier: 6.207A pdb=" N ALA V 248 " --> pdb=" O ALA V 244 " (cutoff:3.500A) removed outlier: 5.039A pdb=" N THR V 249 " --> pdb=" O ASP V 245 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N LEU V 251 " --> pdb=" O GLN V 247 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N TYR V 261 " --> pdb=" O ASN V 257 " (cutoff:3.500A) removed outlier: 4.448A pdb=" N SER V 262 " --> pdb=" O TYR V 258 " (cutoff:3.500A) Processing helix chain 'V' and resid 263 through 274 removed outlier: 3.773A pdb=" N LYS V 269 " --> pdb=" O ASP V 265 " (cutoff:3.500A) Processing helix chain 'V' and resid 281 through 300 removed outlier: 6.354A pdb=" N TRP V 285 " --> pdb=" O ASN V 281 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ALA V 286 " --> pdb=" O ASN V 282 " (cutoff:3.500A) Processing helix chain 'V' and resid 301 through 316 Processing helix chain 'V' and resid 321 through 340 removed outlier: 4.014A pdb=" N LYS V 325 " --> pdb=" O ALA V 321 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N THR V 327 " --> pdb=" O GLY V 323 " (cutoff:3.500A) Processing helix chain 'V' and resid 344 through 350 removed outlier: 4.141A pdb=" N PHE V 348 " --> pdb=" O ASP V 344 " (cutoff:3.500A) Processing helix chain 'V' and resid 353 through 370 Proline residue: V 359 - end of helix removed outlier: 3.728A pdb=" N THR V 369 " --> pdb=" O GLN V 365 " (cutoff:3.500A) removed outlier: 5.002A pdb=" N GLY V 370 " --> pdb=" O ALA V 366 " (cutoff:3.500A) Processing helix chain 'V' and resid 371 through 383 removed outlier: 4.320A pdb=" N PHE V 375 " --> pdb=" O ASN V 371 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N GLN V 381 " --> pdb=" O GLN V 377 " (cutoff:3.500A) Processing helix chain 'V' and resid 384 through 390 Processing helix chain 'V' and resid 391 through 414 removed outlier: 4.445A pdb=" N ARG V 397 " --> pdb=" O THR V 393 " (cutoff:3.500A) removed outlier: 4.640A pdb=" N LEU V 398 " --> pdb=" O LEU V 394 " (cutoff:3.500A) removed outlier: 5.300A pdb=" N ARG V 399 " --> pdb=" O ILE V 395 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N HIS V 400 " --> pdb=" O ILE V 396 " (cutoff:3.500A) removed outlier: 4.822A pdb=" N ASN V 401 " --> pdb=" O ARG V 397 " (cutoff:3.500A) Processing helix chain 'V' and resid 418 through 427 Processing helix chain 'V' and resid 430 through 445 removed outlier: 4.245A pdb=" N ALA V 434 " --> pdb=" O SER V 430 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N GLU V 435 " --> pdb=" O PRO V 431 " (cutoff:3.500A) removed outlier: 4.337A pdb=" N PHE V 436 " --> pdb=" O GLU V 432 " (cutoff:3.500A) Processing helix chain 'V' and resid 465 through 495 removed outlier: 4.501A pdb=" N THR V 469 " --> pdb=" O ASP V 465 " (cutoff:3.500A) removed outlier: 5.371A pdb=" N ARG V 470 " --> pdb=" O ILE V 466 " (cutoff:3.500A) removed outlier: 6.468A pdb=" N GLU V 471 " --> pdb=" O TYR V 467 " (cutoff:3.500A) Proline residue: V 472 - end of helix removed outlier: 3.685A pdb=" N ARG V 479 " --> pdb=" O ALA V 475 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N PHE V 482 " --> pdb=" O GLN V 478 " (cutoff:3.500A) removed outlier: 4.226A pdb=" N ARG V 495 " --> pdb=" O VAL V 491 " (cutoff:3.500A) Processing helix chain 'V' and resid 508 through 525 removed outlier: 4.432A pdb=" N ARG V 512 " --> pdb=" O ALA V 508 " (cutoff:3.500A) Processing helix chain 'W' and resid 21 through 38 Proline residue: W 29 - end of helix Processing helix chain 'W' and resid 39 through 58 Processing helix chain 'W' and resid 59 through 78 Processing helix chain 'W' and resid 79 through 95 removed outlier: 4.344A pdb=" N GLU W 85 " --> pdb=" O ASP W 81 " (cutoff:3.500A) removed outlier: 5.753A pdb=" N ARG W 94 " --> pdb=" O LEU W 90 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N SER W 95 " --> pdb=" O SER W 91 " (cutoff:3.500A) Processing helix chain 'W' and resid 97 through 116 removed outlier: 4.987A pdb=" N THR W 116 " --> pdb=" O VAL W 112 " (cutoff:3.500A) Processing helix chain 'W' and resid 117 through 132 removed outlier: 3.646A pdb=" N ASP W 126 " --> pdb=" O LEU W 122 " (cutoff:3.500A) Processing helix chain 'W' and resid 140 through 156 removed outlier: 3.526A pdb=" N ARG W 144 " --> pdb=" O ILE W 140 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N GLU W 154 " --> pdb=" O ALA W 150 " (cutoff:3.500A) removed outlier: 4.868A pdb=" N GLN W 155 " --> pdb=" O THR W 151 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N ASN W 156 " --> pdb=" O ILE W 152 " (cutoff:3.500A) Processing helix chain 'W' and resid 158 through 168 removed outlier: 4.758A pdb=" N GLU W 168 " --> pdb=" O SER W 164 " (cutoff:3.500A) Processing helix chain 'W' and resid 178 through 197 removed outlier: 4.521A pdb=" N ARG W 182 " --> pdb=" O GLU W 178 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N VAL W 183 " --> pdb=" O LYS W 179 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N GLN W 189 " --> pdb=" O PHE W 185 " (cutoff:3.500A) removed outlier: 4.793A pdb=" N MET W 190 " --> pdb=" O ILE W 186 " (cutoff:3.500A) removed outlier: 4.378A pdb=" N ARG W 191 " --> pdb=" O LEU W 187 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N LEU W 192 " --> pdb=" O GLU W 188 " (cutoff:3.500A) Processing helix chain 'W' and resid 199 through 213 removed outlier: 3.557A pdb=" N ILE W 204 " --> pdb=" O ILE W 200 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N LYS W 212 " --> pdb=" O LYS W 208 " (cutoff:3.500A) removed outlier: 5.308A pdb=" N PHE W 213 " --> pdb=" O ILE W 209 " (cutoff:3.500A) Processing helix chain 'W' and resid 227 through 238 removed outlier: 4.071A pdb=" N ILE W 231 " --> pdb=" O TYR W 227 " (cutoff:3.500A) removed outlier: 4.145A pdb=" N GLN W 232 " --> pdb=" O ASN W 228 " (cutoff:3.500A) removed outlier: 4.557A pdb=" N GLU W 237 " --> pdb=" O LEU W 233 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N GLY W 238 " --> pdb=" O ASP W 234 " (cutoff:3.500A) Processing helix chain 'W' and resid 239 through 258 removed outlier: 5.181A pdb=" N ILE W 243 " --> pdb=" O SER W 239 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N ASP W 252 " --> pdb=" O ARG W 248 " (cutoff:3.500A) removed outlier: 4.975A pdb=" N THR W 253 " --> pdb=" O ALA W 249 " (cutoff:3.500A) Proline residue: W 254 - end of helix Processing helix chain 'W' and resid 259 through 278 removed outlier: 4.759A pdb=" N TYR W 273 " --> pdb=" O SER W 269 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N VAL W 274 " --> pdb=" O VAL W 270 " (cutoff:3.500A) removed outlier: 4.717A pdb=" N ILE W 275 " --> pdb=" O VAL W 271 " (cutoff:3.500A) removed outlier: 4.404A pdb=" N LEU W 276 " --> pdb=" O LEU W 272 " (cutoff:3.500A) Proline residue: W 278 - end of helix Processing helix chain 'W' and resid 280 through 292 removed outlier: 4.960A pdb=" N GLY W 292 " --> pdb=" O HIS W 288 " (cutoff:3.500A) Processing helix chain 'W' and resid 299 through 310 removed outlier: 4.343A pdb=" N LYS W 303 " --> pdb=" O ILE W 299 " (cutoff:3.500A) removed outlier: 4.443A pdb=" N LEU W 308 " --> pdb=" O ASP W 304 " (cutoff:3.500A) removed outlier: 4.401A pdb=" N PHE W 309 " --> pdb=" O LEU W 305 " (cutoff:3.500A) removed outlier: 4.581A pdb=" N THR W 310 " --> pdb=" O LEU W 306 " (cutoff:3.500A) Processing helix chain 'W' and resid 316 through 324 removed outlier: 3.818A pdb=" N GLU W 322 " --> pdb=" O SER W 318 " (cutoff:3.500A) Processing helix chain 'W' and resid 325 through 330 removed outlier: 4.033A pdb=" N ARG W 329 " --> pdb=" O GLY W 325 " (cutoff:3.500A) Processing helix chain 'W' and resid 334 through 341 Processing helix chain 'W' and resid 344 through 370 removed outlier: 3.901A pdb=" N TYR W 369 " --> pdb=" O ILE W 365 " (cutoff:3.500A) Processing helix chain 'W' and resid 374 through 383 Processing helix chain 'W' and resid 385 through 400 Processing helix chain 'W' and resid 420 through 456 Processing helix chain 'W' and resid 293 through 298 removed outlier: 3.730A pdb=" N LEU W 296 " --> pdb=" O ASP W 293 " (cutoff:3.500A) removed outlier: 5.411A pdb=" N GLU W 297 " --> pdb=" O LYS W 294 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N GLU W 298 " --> pdb=" O LYS W 295 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 293 through 298' Processing helix chain 'W' and resid 170 through 175 removed outlier: 6.797A pdb=" N GLY W 175 " --> pdb=" O GLN W 170 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 170 through 175' Processing helix chain 'X' and resid 43 through 61 Processing helix chain 'X' and resid 62 through 77 removed outlier: 4.490A pdb=" N LEU X 66 " --> pdb=" O GLN X 62 " (cutoff:3.500A) Proline residue: X 75 - end of helix Processing helix chain 'X' and resid 81 through 99 removed outlier: 3.930A pdb=" N ASP X 98 " --> pdb=" O ASP X 94 " (cutoff:3.500A) removed outlier: 4.556A pdb=" N MET X 99 " --> pdb=" O LEU X 95 " (cutoff:3.500A) Processing helix chain 'X' and resid 102 through 121 removed outlier: 3.586A pdb=" N GLU X 106 " --> pdb=" O ALA X 102 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N VAL X 107 " --> pdb=" O THR X 103 " (cutoff:3.500A) removed outlier: 5.131A pdb=" N GLU X 108 " --> pdb=" O GLY X 104 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N LEU X 109 " --> pdb=" O GLN X 105 " (cutoff:3.500A) Processing helix chain 'X' and resid 122 through 141 removed outlier: 3.919A pdb=" N PHE X 138 " --> pdb=" O VAL X 134 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N ASP X 139 " --> pdb=" O SER X 135 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N THR X 140 " --> pdb=" O LEU X 136 " (cutoff:3.500A) Processing helix chain 'X' and resid 143 through 161 removed outlier: 4.309A pdb=" N LEU X 147 " --> pdb=" O TYR X 143 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N ARG X 155 " --> pdb=" O SER X 151 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N GLU X 156 " --> pdb=" O GLN X 152 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N MET X 160 " --> pdb=" O GLU X 156 " (cutoff:3.500A) removed outlier: 4.754A pdb=" N ASP X 161 " --> pdb=" O LEU X 157 " (cutoff:3.500A) Processing helix chain 'X' and resid 162 through 181 removed outlier: 3.748A pdb=" N LEU X 166 " --> pdb=" O ASP X 162 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N GLU X 168 " --> pdb=" O ALA X 164 " (cutoff:3.500A) Processing helix chain 'X' and resid 182 through 200 removed outlier: 5.042A pdb=" N ALA X 199 " --> pdb=" O THR X 195 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N ILE X 200 " --> pdb=" O THR X 196 " (cutoff:3.500A) Processing helix chain 'X' and resid 204 through 222 removed outlier: 4.904A pdb=" N ALA X 208 " --> pdb=" O PRO X 204 " (cutoff:3.500A) Processing helix chain 'X' and resid 224 through 240 Processing helix chain 'X' and resid 243 through 262 removed outlier: 4.372A pdb=" N THR X 249 " --> pdb=" O PRO X 245 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N LYS X 252 " --> pdb=" O ILE X 248 " (cutoff:3.500A) Processing helix chain 'X' and resid 263 through 273 removed outlier: 3.547A pdb=" N VAL X 267 " --> pdb=" O THR X 263 " (cutoff:3.500A) Processing helix chain 'X' and resid 274 through 280 Processing helix chain 'X' and resid 281 through 297 Processing helix chain 'X' and resid 298 through 310 Processing helix chain 'X' and resid 311 through 316 removed outlier: 4.759A pdb=" N ASP X 315 " --> pdb=" O ALA X 311 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N ASP X 316 " --> pdb=" O GLU X 312 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 311 through 316' Processing helix chain 'X' and resid 317 through 341 removed outlier: 4.174A pdb=" N HIS X 322 " --> pdb=" O ILE X 318 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N LEU X 323 " --> pdb=" O ILE X 319 " (cutoff:3.500A) removed outlier: 5.027A pdb=" N ALA X 324 " --> pdb=" O SER X 320 " (cutoff:3.500A) removed outlier: 5.205A pdb=" N LYS X 325 " --> pdb=" O THR X 321 " (cutoff:3.500A) Proline residue: X 341 - end of helix Processing helix chain 'X' and resid 346 through 355 removed outlier: 3.672A pdb=" N ILE X 350 " --> pdb=" O GLN X 346 " (cutoff:3.500A) Processing helix chain 'X' and resid 357 through 372 removed outlier: 3.899A pdb=" N VAL X 361 " --> pdb=" O SER X 357 " (cutoff:3.500A) Processing helix chain 'X' and resid 395 through 418 removed outlier: 4.783A pdb=" N ALA X 399 " --> pdb=" O LYS X 395 " (cutoff:3.500A) Processing helix chain 'Y' and resid 16 through 28 removed outlier: 3.826A pdb=" N ALA Y 20 " --> pdb=" O ASP Y 16 " (cutoff:3.500A) Processing helix chain 'Y' and resid 33 through 48 removed outlier: 5.597A pdb=" N VAL Y 37 " --> pdb=" O GLY Y 33 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N ARG Y 38 " --> pdb=" O ASP Y 34 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N LEU Y 41 " --> pdb=" O VAL Y 37 " (cutoff:3.500A) removed outlier: 4.814A pdb=" N ASP Y 47 " --> pdb=" O ALA Y 43 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N ASN Y 48 " --> pdb=" O ALA Y 44 " (cutoff:3.500A) Processing helix chain 'Y' and resid 49 through 60 removed outlier: 4.586A pdb=" N TYR Y 53 " --> pdb=" O ASN Y 49 " (cutoff:3.500A) Processing helix chain 'Y' and resid 66 through 95 Processing helix chain 'Y' and resid 97 through 115 removed outlier: 3.522A pdb=" N ARG Y 101 " --> pdb=" O GLU Y 97 " (cutoff:3.500A) Processing helix chain 'Y' and resid 116 through 132 removed outlier: 3.741A pdb=" N ALA Y 120 " --> pdb=" O ASP Y 116 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N ASP Y 129 " --> pdb=" O ARG Y 125 " (cutoff:3.500A) removed outlier: 4.484A pdb=" N LYS Y 130 " --> pdb=" O LYS Y 126 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N THR Y 131 " --> pdb=" O THR Y 127 " (cutoff:3.500A) removed outlier: 5.847A pdb=" N VAL Y 132 " --> pdb=" O TYR Y 128 " (cutoff:3.500A) Processing helix chain 'Y' and resid 133 through 152 Processing helix chain 'Y' and resid 153 through 172 removed outlier: 4.080A pdb=" N GLU Y 169 " --> pdb=" O LYS Y 165 " (cutoff:3.500A) removed outlier: 4.652A pdb=" N GLU Y 170 " --> pdb=" O SER Y 166 " (cutoff:3.500A) removed outlier: 5.401A pdb=" N GLY Y 171 " --> pdb=" O LEU Y 167 " (cutoff:3.500A) removed outlier: 4.933A pdb=" N GLY Y 172 " --> pdb=" O ILE Y 168 " (cutoff:3.500A) Processing helix chain 'Y' and resid 173 through 192 removed outlier: 4.545A pdb=" N ARG Y 192 " --> pdb=" O CYS Y 188 " (cutoff:3.500A) Processing helix chain 'Y' and resid 193 through 206 removed outlier: 4.022A pdb=" N ASP Y 203 " --> pdb=" O GLU Y 199 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N THR Y 204 " --> pdb=" O LEU Y 200 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N VAL Y 205 " --> pdb=" O PHE Y 201 " (cutoff:3.500A) removed outlier: 5.923A pdb=" N SER Y 206 " --> pdb=" O LEU Y 202 " (cutoff:3.500A) Processing helix chain 'Y' and resid 215 through 231 Processing helix chain 'Y' and resid 232 through 239 removed outlier: 3.789A pdb=" N GLU Y 238 " --> pdb=" O PRO Y 234 " (cutoff:3.500A) Processing helix chain 'Y' and resid 243 through 254 removed outlier: 4.137A pdb=" N VAL Y 249 " --> pdb=" O GLU Y 245 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N LEU Y 250 " --> pdb=" O ILE Y 246 " (cutoff:3.500A) removed outlier: 4.371A pdb=" N SER Y 252 " --> pdb=" O GLU Y 248 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N LEU Y 253 " --> pdb=" O VAL Y 249 " (cutoff:3.500A) Proline residue: Y 254 - end of helix Processing helix chain 'Y' and resid 255 through 266 removed outlier: 4.261A pdb=" N LEU Y 263 " --> pdb=" O TYR Y 259 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N TYR Y 264 " --> pdb=" O LEU Y 260 " (cutoff:3.500A) Processing helix chain 'Y' and resid 268 through 286 removed outlier: 3.758A pdb=" N PHE Y 272 " --> pdb=" O TYR Y 268 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N GLN Y 273 " --> pdb=" O SER Y 269 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N VAL Y 277 " --> pdb=" O GLN Y 273 " (cutoff:3.500A) removed outlier: 5.395A pdb=" N TRP Y 286 " --> pdb=" O MET Y 282 " (cutoff:3.500A) Processing helix chain 'Y' and resid 291 through 312 removed outlier: 3.887A pdb=" N TYR Y 295 " --> pdb=" O HIS Y 291 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N VAL Y 296 " --> pdb=" O TYR Y 292 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ILE Y 301 " --> pdb=" O ARG Y 297 " (cutoff:3.500A) removed outlier: 4.514A pdb=" N SER Y 310 " --> pdb=" O GLN Y 306 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N TYR Y 311 " --> pdb=" O LEU Y 307 " (cutoff:3.500A) removed outlier: 5.284A pdb=" N ARG Y 312 " --> pdb=" O LEU Y 308 " (cutoff:3.500A) Processing helix chain 'Y' and resid 315 through 323 removed outlier: 3.926A pdb=" N GLU Y 321 " --> pdb=" O GLY Y 317 " (cutoff:3.500A) Processing helix chain 'Y' and resid 326 through 341 removed outlier: 3.799A pdb=" N GLY Y 341 " --> pdb=" O PHE Y 337 " (cutoff:3.500A) Processing helix chain 'Y' and resid 361 through 389 removed outlier: 5.225A pdb=" N GLN Y 365 " --> pdb=" O SER Y 361 " (cutoff:3.500A) removed outlier: 4.742A pdb=" N ASN Y 388 " --> pdb=" O SER Y 384 " (cutoff:3.500A) removed outlier: 5.056A pdb=" N MET Y 389 " --> pdb=" O ARG Y 385 " (cutoff:3.500A) Processing helix chain 'Z' and resid 12 through 28 removed outlier: 4.231A pdb=" N VAL Z 20 " --> pdb=" O LEU Z 16 " (cutoff:3.500A) removed outlier: 4.647A pdb=" N LYS Z 28 " --> pdb=" O ASN Z 24 " (cutoff:3.500A) Processing helix chain 'Z' and resid 71 through 86 Processing helix chain 'Z' and resid 104 through 117 removed outlier: 5.643A pdb=" N ASN Z 109 " --> pdb=" O ASP Z 105 " (cutoff:3.500A) removed outlier: 4.617A pdb=" N GLU Z 110 " --> pdb=" O ILE Z 106 " (cutoff:3.500A) removed outlier: 4.637A pdb=" N ARG Z 114 " --> pdb=" O GLU Z 110 " (cutoff:3.500A) removed outlier: 6.461A pdb=" N TYR Z 115 " --> pdb=" O LEU Z 111 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N CYS Z 116 " --> pdb=" O MET Z 112 " (cutoff:3.500A) Proline residue: Z 117 - end of helix Processing helix chain 'Z' and resid 165 through 177 removed outlier: 4.026A pdb=" N VAL Z 170 " --> pdb=" O GLU Z 166 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N GLY Z 171 " --> pdb=" O ALA Z 167 " (cutoff:3.500A) Processing helix chain 'Z' and resid 185 through 214 removed outlier: 3.981A pdb=" N GLN Z 189 " --> pdb=" O GLY Z 185 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N ARG Z 190 " --> pdb=" O THR Z 186 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N GLN Z 194 " --> pdb=" O ARG Z 190 " (cutoff:3.500A) removed outlier: 5.420A pdb=" N VAL Z 195 " --> pdb=" O ILE Z 191 " (cutoff:3.500A) removed outlier: 4.564A pdb=" N HIS Z 196 " --> pdb=" O THR Z 192 " (cutoff:3.500A) removed outlier: 4.591A pdb=" N LYS Z 214 " --> pdb=" O SER Z 210 " (cutoff:3.500A) Processing helix chain 'Z' and resid 224 through 237 Processing helix chain 'Z' and resid 243 through 290 removed outlier: 4.596A pdb=" N LYS Z 247 " --> pdb=" O GLN Z 243 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N VAL Z 259 " --> pdb=" O ASP Z 255 " (cutoff:3.500A) Processing helix chain 'a' and resid 4 through 13 removed outlier: 4.740A pdb=" N ASN a 13 " --> pdb=" O GLN a 9 " (cutoff:3.500A) Processing helix chain 'a' and resid 17 through 32 removed outlier: 4.518A pdb=" N GLU a 27 " --> pdb=" O HIS a 23 " (cutoff:3.500A) removed outlier: 4.807A pdb=" N LEU a 28 " --> pdb=" O ARG a 24 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N TYR a 29 " --> pdb=" O LEU a 25 " (cutoff:3.500A) removed outlier: 4.344A pdb=" N THR a 30 " --> pdb=" O GLU a 26 " (cutoff:3.500A) removed outlier: 5.132A pdb=" N LYS a 31 " --> pdb=" O GLU a 27 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N LYS a 32 " --> pdb=" O LEU a 28 " (cutoff:3.500A) Processing helix chain 'a' and resid 34 through 47 removed outlier: 4.749A pdb=" N LEU a 39 " --> pdb=" O HIS a 35 " (cutoff:3.500A) removed outlier: 5.414A pdb=" N GLN a 40 " --> pdb=" O GLN a 36 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N VAL a 41 " --> pdb=" O LEU a 37 " (cutoff:3.500A) removed outlier: 4.308A pdb=" N LEU a 42 " --> pdb=" O THR a 38 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N ASP a 43 " --> pdb=" O LEU a 39 " (cutoff:3.500A) Processing helix chain 'a' and resid 52 through 69 removed outlier: 4.776A pdb=" N LEU a 56 " --> pdb=" O GLN a 52 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N LYS a 58 " --> pdb=" O ASP a 54 " (cutoff:3.500A) removed outlier: 6.311A pdb=" N LEU a 59 " --> pdb=" O GLY a 55 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N TYR a 60 " --> pdb=" O LEU a 56 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N PHE a 67 " --> pdb=" O PHE a 63 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N HIS a 69 " --> pdb=" O SER a 65 " (cutoff:3.500A) Processing helix chain 'a' and resid 73 through 88 Processing helix chain 'a' and resid 89 through 105 removed outlier: 3.918A pdb=" N THR a 95 " --> pdb=" O ASN a 91 " (cutoff:3.500A) removed outlier: 4.943A pdb=" N LYS a 105 " --> pdb=" O ARG a 101 " (cutoff:3.500A) Processing helix chain 'a' and resid 109 through 124 removed outlier: 4.420A pdb=" N LEU a 113 " --> pdb=" O GLU a 109 " (cutoff:3.500A) removed outlier: 4.733A pdb=" N ASN a 124 " --> pdb=" O ALA a 120 " (cutoff:3.500A) Processing helix chain 'a' and resid 129 through 139 removed outlier: 5.063A pdb=" N GLU a 133 " --> pdb=" O GLN a 129 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N GLU a 139 " --> pdb=" O ILE a 135 " (cutoff:3.500A) Processing helix chain 'a' and resid 149 through 166 removed outlier: 3.995A pdb=" N SER a 153 " --> pdb=" O THR a 149 " (cutoff:3.500A) removed outlier: 4.378A pdb=" N ARG a 154 " --> pdb=" O SER a 150 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N ILE a 166 " --> pdb=" O TYR a 162 " (cutoff:3.500A) Processing helix chain 'a' and resid 169 through 184 removed outlier: 4.067A pdb=" N VAL a 183 " --> pdb=" O PHE a 179 " (cutoff:3.500A) removed outlier: 5.372A pdb=" N ASP a 184 " --> pdb=" O LEU a 180 " (cutoff:3.500A) Processing helix chain 'a' and resid 189 through 207 Processing helix chain 'a' and resid 212 through 219 removed outlier: 6.585A pdb=" N LEU a 216 " --> pdb=" O ASN a 212 " (cutoff:3.500A) removed outlier: 4.555A pdb=" N LEU a 217 " --> pdb=" O PHE a 213 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N MET a 218 " --> pdb=" O GLY a 214 " (cutoff:3.500A) Processing helix chain 'a' and resid 220 through 227 removed outlier: 6.596A pdb=" N SER a 224 " --> pdb=" O PRO a 220 " (cutoff:3.500A) removed outlier: 4.666A pdb=" N LEU a 225 " --> pdb=" O VAL a 221 " (cutoff:3.500A) Processing helix chain 'a' and resid 230 through 243 removed outlier: 4.068A pdb=" N ILE a 234 " --> pdb=" O ARG a 230 " (cutoff:3.500A) Processing helix chain 'a' and resid 244 through 253 removed outlier: 3.978A pdb=" N PHE a 248 " --> pdb=" O ASN a 244 " (cutoff:3.500A) removed outlier: 4.484A pdb=" N THR a 253 " --> pdb=" O GLN a 249 " (cutoff:3.500A) Processing helix chain 'a' and resid 259 through 265 removed outlier: 6.566A pdb=" N ALA a 263 " --> pdb=" O PRO a 259 " (cutoff:3.500A) removed outlier: 4.803A pdb=" N ASN a 264 " --> pdb=" O ASP a 260 " (cutoff:3.500A) Processing helix chain 'a' and resid 266 through 285 removed outlier: 3.894A pdb=" N LEU a 277 " --> pdb=" O GLN a 273 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N MET a 278 " --> pdb=" O LEU a 274 " (cutoff:3.500A) Proline residue: a 285 - end of helix Processing helix chain 'a' and resid 292 through 301 Processing helix chain 'a' and resid 303 through 318 removed outlier: 3.894A pdb=" N VAL a 307 " --> pdb=" O THR a 303 " (cutoff:3.500A) removed outlier: 4.758A pdb=" N GLU a 308 " --> pdb=" O VAL a 304 " (cutoff:3.500A) removed outlier: 5.194A pdb=" N LEU a 309 " --> pdb=" O ASN a 305 " (cutoff:3.500A) Processing helix chain 'a' and resid 342 through 376 removed outlier: 3.583A pdb=" N GLY a 348 " --> pdb=" O GLN a 344 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N ASP a 359 " --> pdb=" O PHE a 355 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N ASP a 373 " --> pdb=" O HIS a 369 " (cutoff:3.500A) removed outlier: 5.348A pdb=" N ILE a 374 " --> pdb=" O GLN a 370 " (cutoff:3.500A) Processing helix chain 'b' and resid 24 through 44 Processing helix chain 'b' and resid 68 through 78 removed outlier: 4.885A pdb=" N THR b 77 " --> pdb=" O SER b 73 " (cutoff:3.500A) removed outlier: 4.311A pdb=" N VAL b 78 " --> pdb=" O LYS b 74 " (cutoff:3.500A) Processing helix chain 'b' and resid 85 through 100 removed outlier: 4.359A pdb=" N GLY b 89 " --> pdb=" O THR b 85 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N ILE b 90 " --> pdb=" O PHE b 86 " (cutoff:3.500A) removed outlier: 4.467A pdb=" N ARG b 91 " --> pdb=" O CYS b 87 " (cutoff:3.500A) Processing helix chain 'b' and resid 120 through 135 removed outlier: 4.013A pdb=" N LYS b 133 " --> pdb=" O LYS b 129 " (cutoff:3.500A) Processing helix chain 'b' and resid 152 through 162 Processing helix chain 'b' and resid 179 through 190 removed outlier: 4.311A pdb=" N LEU b 183 " --> pdb=" O LEU b 179 " (cutoff:3.500A) removed outlier: 4.381A pdb=" N SER b 186 " --> pdb=" O ALA b 182 " (cutoff:3.500A) Proline residue: b 187 - end of helix Processing helix chain 'b' and resid 13 through 18 removed outlier: 3.939A pdb=" N ARG b 17 " --> pdb=" O GLU b 14 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N ASN b 18 " --> pdb=" O TYR b 15 " (cutoff:3.500A) Processing helix chain 'c' and resid 34 through 49 removed outlier: 5.760A pdb=" N LEU c 38 " --> pdb=" O SER c 34 " (cutoff:3.500A) removed outlier: 5.095A pdb=" N LEU c 39 " --> pdb=" O SER c 35 " (cutoff:3.500A) Processing helix chain 'c' and resid 88 through 103 removed outlier: 4.020A pdb=" N GLN c 101 " --> pdb=" O ASP c 97 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N THR c 102 " --> pdb=" O MET c 98 " (cutoff:3.500A) Processing helix chain 'c' and resid 123 through 138 removed outlier: 3.618A pdb=" N LEU c 136 " --> pdb=" O SER c 132 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N GLU c 138 " --> pdb=" O GLU c 134 " (cutoff:3.500A) Processing helix chain 'c' and resid 146 through 151 removed outlier: 3.834A pdb=" N SER c 150 " --> pdb=" O ASP c 146 " (cutoff:3.500A) removed outlier: 6.558A pdb=" N VAL c 151 " --> pdb=" O PRO c 147 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 146 through 151' Processing helix chain 'c' and resid 164 through 171 Processing helix chain 'c' and resid 188 through 195 removed outlier: 3.877A pdb=" N GLY c 195 " --> pdb=" O ALA c 191 " (cutoff:3.500A) Processing helix chain 'c' and resid 210 through 221 removed outlier: 3.620A pdb=" N MET c 216 " --> pdb=" O LEU c 212 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N LEU c 220 " --> pdb=" O MET c 216 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N HIS c 221 " --> pdb=" O LEU c 217 " (cutoff:3.500A) Processing helix chain 'c' and resid 233 through 259 removed outlier: 3.925A pdb=" N GLU c 250 " --> pdb=" O LYS c 246 " (cutoff:3.500A) Processing helix chain 'c' and resid 266 through 276 removed outlier: 3.792A pdb=" N VAL c 275 " --> pdb=" O ALA c 271 " (cutoff:3.500A) removed outlier: 5.347A pdb=" N GLY c 276 " --> pdb=" O ILE c 272 " (cutoff:3.500A) Processing helix chain 'c' and resid 279 through 310 removed outlier: 3.821A pdb=" N GLU c 285 " --> pdb=" O LYS c 281 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N ASP c 289 " --> pdb=" O GLU c 285 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N VAL c 290 " --> pdb=" O GLU c 286 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N VAL c 307 " --> pdb=" O MET c 303 " (cutoff:3.500A) removed outlier: 4.817A pdb=" N LYS c 310 " --> pdb=" O THR c 306 " (cutoff:3.500A) Processing helix chain 'd' and resid 17 through 33 removed outlier: 4.280A pdb=" N GLU d 21 " --> pdb=" O SER d 17 " (cutoff:3.500A) Processing helix chain 'd' and resid 44 through 66 removed outlier: 4.440A pdb=" N LEU d 48 " --> pdb=" O THR d 44 " (cutoff:3.500A) Processing helix chain 'd' and resid 67 through 84 removed outlier: 3.897A pdb=" N ARG d 73 " --> pdb=" O PRO d 69 " (cutoff:3.500A) Processing helix chain 'd' and resid 94 through 110 Processing helix chain 'd' and resid 111 through 122 removed outlier: 3.835A pdb=" N GLU d 120 " --> pdb=" O HIS d 116 " (cutoff:3.500A) removed outlier: 4.847A pdb=" N ARG d 121 " --> pdb=" O THR d 117 " (cutoff:3.500A) removed outlier: 4.699A pdb=" N LEU d 122 " --> pdb=" O GLU d 118 " (cutoff:3.500A) Processing helix chain 'd' and resid 130 through 146 Proline residue: d 136 - end of helix removed outlier: 3.689A pdb=" N GLU d 145 " --> pdb=" O GLN d 141 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N GLY d 146 " --> pdb=" O TYR d 142 " (cutoff:3.500A) Processing helix chain 'd' and resid 147 through 158 removed outlier: 4.509A pdb=" N VAL d 151 " --> pdb=" O SER d 147 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N ILE d 158 " --> pdb=" O ALA d 154 " (cutoff:3.500A) Processing helix chain 'd' and resid 163 through 184 removed outlier: 4.553A pdb=" N ILE d 169 " --> pdb=" O PHE d 165 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLU d 177 " --> pdb=" O THR d 173 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N GLU d 183 " --> pdb=" O ALA d 179 " (cutoff:3.500A) removed outlier: 4.974A pdb=" N LYS d 184 " --> pdb=" O GLY d 180 " (cutoff:3.500A) Processing helix chain 'd' and resid 190 through 199 removed outlier: 4.294A pdb=" N ALA d 194 " --> pdb=" O LEU d 190 " (cutoff:3.500A) removed outlier: 5.407A pdb=" N THR d 195 " --> pdb=" O PHE d 191 " (cutoff:3.500A) removed outlier: 5.046A pdb=" N LEU d 198 " --> pdb=" O ALA d 194 " (cutoff:3.500A) removed outlier: 4.640A pdb=" N PHE d 199 " --> pdb=" O THR d 195 " (cutoff:3.500A) Processing helix chain 'd' and resid 203 through 213 removed outlier: 4.487A pdb=" N THR d 207 " --> pdb=" O PRO d 203 " (cutoff:3.500A) Processing helix chain 'd' and resid 234 through 254 Proline residue: d 238 - end of helix Processing helix chain 'f' and resid 6 through 23 Proline residue: f 10 - end of helix Proline residue: f 13 - end of helix Proline residue: f 17 - end of helix Proline residue: f 21 - end of helix Processing helix chain 'f' and resid 27 through 49 removed outlier: 4.216A pdb=" N GLU f 32 " --> pdb=" O PRO f 28 " (cutoff:3.500A) removed outlier: 4.332A pdb=" N GLU f 48 " --> pdb=" O GLU f 44 " (cutoff:3.500A) removed outlier: 5.996A pdb=" N ASP f 49 " --> pdb=" O LEU f 45 " (cutoff:3.500A) Processing helix chain 'f' and resid 54 through 64 removed outlier: 4.095A pdb=" N ARG f 62 " --> pdb=" O MET f 58 " (cutoff:3.500A) removed outlier: 4.854A pdb=" N LEU f 63 " --> pdb=" O LEU f 59 " (cutoff:3.500A) Processing helix chain 'f' and resid 65 through 75 Proline residue: f 73 - end of helix Processing helix chain 'f' and resid 80 through 94 removed outlier: 3.844A pdb=" N SER f 84 " --> pdb=" O ARG f 80 " (cutoff:3.500A) Proline residue: f 93 - end of helix Processing helix chain 'f' and resid 102 through 110 removed outlier: 4.967A pdb=" N LYS f 107 " --> pdb=" O TYR f 103 " (cutoff:3.500A) removed outlier: 6.436A pdb=" N GLU f 108 " --> pdb=" O GLY f 104 " (cutoff:3.500A) removed outlier: 4.284A pdb=" N ILE f 109 " --> pdb=" O LYS f 105 " (cutoff:3.500A) Processing helix chain 'f' and resid 117 through 126 removed outlier: 4.481A pdb=" N PHE f 121 " --> pdb=" O GLU f 117 " (cutoff:3.500A) removed outlier: 4.636A pdb=" N ASP f 124 " --> pdb=" O ARG f 120 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N ILE f 125 " --> pdb=" O PHE f 121 " (cutoff:3.500A) removed outlier: 5.848A pdb=" N ILE f 126 " --> pdb=" O ALA f 122 " (cutoff:3.500A) Processing helix chain 'f' and resid 130 through 149 removed outlier: 3.842A pdb=" N TYR f 142 " --> pdb=" O GLU f 138 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N ARG f 143 " --> pdb=" O CYS f 139 " (cutoff:3.500A) removed outlier: 4.650A pdb=" N GLN f 148 " --> pdb=" O LEU f 144 " (cutoff:3.500A) Processing helix chain 'f' and resid 153 through 175 removed outlier: 4.010A pdb=" N VAL f 159 " --> pdb=" O GLY f 155 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N GLN f 171 " --> pdb=" O ALA f 167 " (cutoff:3.500A) removed outlier: 4.696A pdb=" N GLU f 172 " --> pdb=" O LYS f 168 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N ASP f 174 " --> pdb=" O TRP f 170 " (cutoff:3.500A) Processing helix chain 'f' and resid 176 through 190 removed outlier: 4.420A pdb=" N GLN f 180 " --> pdb=" O ALA f 176 " (cutoff:3.500A) Proline residue: f 183 - end of helix removed outlier: 4.904A pdb=" N GLU f 190 " --> pdb=" O THR f 186 " (cutoff:3.500A) Processing helix chain 'f' and resid 193 through 209 removed outlier: 4.591A pdb=" N LEU f 207 " --> pdb=" O GLU f 203 " (cutoff:3.500A) Processing helix chain 'f' and resid 212 through 227 removed outlier: 4.577A pdb=" N MET f 216 " --> pdb=" O GLU f 212 " (cutoff:3.500A) Processing helix chain 'f' and resid 231 through 247 removed outlier: 5.381A pdb=" N SER f 235 " --> pdb=" O LEU f 231 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N CYS f 236 " --> pdb=" O TYR f 232 " (cutoff:3.500A) removed outlier: 5.259A pdb=" N VAL f 237 " --> pdb=" O LEU f 233 " (cutoff:3.500A) removed outlier: 4.325A pdb=" N ASN f 238 " --> pdb=" O THR f 234 " (cutoff:3.500A) Proline residue: f 241 - end of helix removed outlier: 4.681A pdb=" N GLU f 244 " --> pdb=" O VAL f 240 " (cutoff:3.500A) removed outlier: 4.133A pdb=" N ALA f 247 " --> pdb=" O PRO f 243 " (cutoff:3.500A) Processing helix chain 'f' and resid 253 through 263 removed outlier: 3.876A pdb=" N PHE f 262 " --> pdb=" O LYS f 258 " (cutoff:3.500A) Proline residue: f 263 - end of helix Processing helix chain 'f' and resid 270 through 278 removed outlier: 4.879A pdb=" N ASP f 274 " --> pdb=" O LEU f 270 " (cutoff:3.500A) removed outlier: 5.267A pdb=" N GLU f 276 " --> pdb=" O LEU f 272 " (cutoff:3.500A) removed outlier: 5.393A pdb=" N LEU f 277 " --> pdb=" O ASN f 273 " (cutoff:3.500A) removed outlier: 4.904A pdb=" N VAL f 278 " --> pdb=" O ASP f 274 " (cutoff:3.500A) Processing helix chain 'f' and resid 284 through 294 removed outlier: 4.567A pdb=" N VAL f 288 " --> pdb=" O SER f 284 " (cutoff:3.500A) removed outlier: 4.987A pdb=" N MET f 294 " --> pdb=" O VAL f 290 " (cutoff:3.500A) Processing helix chain 'f' and resid 296 through 308 removed outlier: 4.043A pdb=" N VAL f 303 " --> pdb=" O GLY f 299 " (cutoff:3.500A) removed outlier: 4.697A pdb=" N GLU f 306 " --> pdb=" O GLY f 302 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N LEU f 307 " --> pdb=" O VAL f 303 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N SER f 308 " --> pdb=" O PHE f 304 " (cutoff:3.500A) Processing helix chain 'f' and resid 313 through 323 removed outlier: 4.554A pdb=" N LEU f 317 " --> pdb=" O GLU f 313 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N ASN f 323 " --> pdb=" O GLU f 319 " (cutoff:3.500A) Processing helix chain 'f' and resid 324 through 335 removed outlier: 4.143A pdb=" N SER f 328 " --> pdb=" O VAL f 324 " (cutoff:3.500A) Processing helix chain 'f' and resid 345 through 352 removed outlier: 4.649A pdb=" N TYR f 349 " --> pdb=" O PRO f 345 " (cutoff:3.500A) Processing helix chain 'f' and resid 354 through 361 removed outlier: 5.038A pdb=" N GLY f 359 " --> pdb=" O ASN f 355 " (cutoff:3.500A) removed outlier: 4.358A pdb=" N GLY f 360 " --> pdb=" O ASN f 356 " (cutoff:3.500A) Processing helix chain 'f' and resid 367 through 383 Processing helix chain 'f' and resid 389 through 395 removed outlier: 5.425A pdb=" N ASP f 393 " --> pdb=" O LYS f 389 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N ASP f 394 " --> pdb=" O LEU f 390 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N GLY f 395 " --> pdb=" O LEU f 391 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 389 through 395' Processing helix chain 'f' and resid 396 through 402 removed outlier: 5.153A pdb=" N ASN f 402 " --> pdb=" O TRP f 398 " (cutoff:3.500A) Processing helix chain 'f' and resid 403 through 417 removed outlier: 3.998A pdb=" N LEU f 414 " --> pdb=" O ALA f 410 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N GLY f 415 " --> pdb=" O ALA f 411 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N MET f 416 " --> pdb=" O ALA f 412 " (cutoff:3.500A) Processing helix chain 'f' and resid 424 through 434 removed outlier: 4.487A pdb=" N GLN f 428 " --> pdb=" O GLY f 424 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N LYS f 431 " --> pdb=" O THR f 427 " (cutoff:3.500A) removed outlier: 4.335A pdb=" N TYR f 432 " --> pdb=" O GLN f 428 " (cutoff:3.500A) Processing helix chain 'f' and resid 437 through 453 Processing helix chain 'f' and resid 460 through 472 removed outlier: 4.961A pdb=" N ASP f 468 " --> pdb=" O ALA f 464 " (cutoff:3.500A) removed outlier: 4.980A pdb=" N TYR f 469 " --> pdb=" O LEU f 465 " (cutoff:3.500A) Processing helix chain 'f' and resid 475 through 490 Processing helix chain 'f' and resid 494 through 506 Proline residue: f 503 - end of helix Processing helix chain 'f' and resid 511 through 527 removed outlier: 4.543A pdb=" N VAL f 527 " --> pdb=" O GLY f 523 " (cutoff:3.500A) Processing helix chain 'f' and resid 530 through 544 removed outlier: 4.294A pdb=" N GLU f 544 " --> pdb=" O GLN f 540 " (cutoff:3.500A) Processing helix chain 'f' and resid 545 through 551 Processing helix chain 'f' and resid 554 through 567 removed outlier: 4.715A pdb=" N LEU f 558 " --> pdb=" O TYR f 554 " (cutoff:3.500A) Proline residue: f 559 - end of helix removed outlier: 4.113A pdb=" N LEU f 562 " --> pdb=" O LEU f 558 " (cutoff:3.500A) Processing helix chain 'f' and resid 572 through 582 removed outlier: 5.435A pdb=" N ILE f 576 " --> pdb=" O ALA f 572 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N LEU f 577 " --> pdb=" O ILE f 573 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N VAL f 582 " --> pdb=" O ALA f 578 " (cutoff:3.500A) Processing helix chain 'f' and resid 585 through 601 removed outlier: 4.258A pdb=" N SER f 589 " --> pdb=" O GLU f 585 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N PHE f 590 " --> pdb=" O PRO f 586 " (cutoff:3.500A) Processing helix chain 'f' and resid 605 through 623 removed outlier: 5.160A pdb=" N VAL f 609 " --> pdb=" O ASN f 605 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N CYS f 616 " --> pdb=" O LEU f 612 " (cutoff:3.500A) removed outlier: 4.182A pdb=" N SER f 617 " --> pdb=" O LEU f 613 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N SER f 622 " --> pdb=" O GLU f 618 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N LYS f 623 " --> pdb=" O HIS f 619 " (cutoff:3.500A) Processing helix chain 'f' and resid 626 through 641 removed outlier: 6.529A pdb=" N ASP f 630 " --> pdb=" O GLU f 626 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N LYS f 631 " --> pdb=" O GLU f 627 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU f 633 " --> pdb=" O LYS f 629 " (cutoff:3.500A) removed outlier: 4.717A pdb=" N LYS f 637 " --> pdb=" O GLU f 633 " (cutoff:3.500A) removed outlier: 5.512A pdb=" N ASP f 638 " --> pdb=" O LYS f 634 " (cutoff:3.500A) removed outlier: 5.343A pdb=" N LYS f 639 " --> pdb=" O LYS f 635 " (cutoff:3.500A) removed outlier: 4.416A pdb=" N LYS f 640 " --> pdb=" O ASP f 636 " (cutoff:3.500A) Processing helix chain 'f' and resid 642 through 658 removed outlier: 7.240A pdb=" N MET f 646 " --> pdb=" O ALA f 642 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N GLY f 647 " --> pdb=" O PRO f 643 " (cutoff:3.500A) removed outlier: 7.043A pdb=" N ALA f 648 " --> pdb=" O ALA f 644 " (cutoff:3.500A) removed outlier: 4.757A pdb=" N HIS f 649 " --> pdb=" O ASP f 645 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ALA f 653 " --> pdb=" O HIS f 649 " (cutoff:3.500A) Processing helix chain 'f' and resid 671 through 680 removed outlier: 5.333A pdb=" N PHE f 675 " --> pdb=" O ALA f 671 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N GLY f 676 " --> pdb=" O LEU f 672 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N ARG f 680 " --> pdb=" O GLY f 676 " (cutoff:3.500A) Processing helix chain 'f' and resid 691 through 699 removed outlier: 4.438A pdb=" N ILE f 697 " --> pdb=" O ALA f 693 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N SER f 698 " --> pdb=" O LEU f 694 " (cutoff:3.500A) removed outlier: 5.782A pdb=" N VAL f 699 " --> pdb=" O ALA f 695 " (cutoff:3.500A) Processing helix chain 'f' and resid 701 through 717 removed outlier: 3.701A pdb=" N PHE f 713 " --> pdb=" O THR f 709 " (cutoff:3.500A) Processing helix chain 'f' and resid 721 through 735 removed outlier: 4.534A pdb=" N SER f 725 " --> pdb=" O VAL f 721 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N ILE f 726 " --> pdb=" O SER f 722 " (cutoff:3.500A) removed outlier: 5.043A pdb=" N PHE f 727 " --> pdb=" O TYR f 723 " (cutoff:3.500A) removed outlier: 5.058A pdb=" N GLY f 733 " --> pdb=" O MET f 729 " (cutoff:3.500A) removed outlier: 4.208A pdb=" N SER f 734 " --> pdb=" O GLY f 730 " (cutoff:3.500A) Processing helix chain 'f' and resid 739 through 749 Processing helix chain 'f' and resid 771 through 776 removed outlier: 4.720A pdb=" N LEU f 776 " --> pdb=" O GLY f 772 " (cutoff:3.500A) Processing helix chain 'f' and resid 778 through 787 removed outlier: 3.532A pdb=" N HIS f 782 " --> pdb=" O LEU f 778 " (cutoff:3.500A) removed outlier: 4.623A pdb=" N ASP f 784 " --> pdb=" O PRO f 780 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N ARG f 785 " --> pdb=" O TYR f 781 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N GLN f 786 " --> pdb=" O HIS f 782 " (cutoff:3.500A) Processing helix chain 'f' and resid 797 through 803 removed outlier: 4.142A pdb=" N VAL f 801 " --> pdb=" O LEU f 797 " (cutoff:3.500A) Processing helix chain 'f' and resid 750 through 755 removed outlier: 3.561A pdb=" N ALA f 753 " --> pdb=" O GLN f 750 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N LYS f 754 " --> pdb=" O TYR f 751 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N ASP f 755 " --> pdb=" O HIS f 752 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 750 through 755' Processing helix chain 'x' and resid 25 through 37 Processing helix chain 'e' and resid 51 through 64 removed outlier: 5.005A pdb=" N GLN e 55 " --> pdb=" O ASP e 51 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N HIS e 63 " --> pdb=" O GLU e 59 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N GLY e 64 " --> pdb=" O LEU e 60 " (cutoff:3.500A) Processing sheet with id= 1, first strand: chain 'A' and resid 120 through 124 removed outlier: 7.252A pdb=" N ILE A 112 " --> pdb=" O ILE A 102 " (cutoff:3.500A) removed outlier: 4.336A pdb=" N ARG A 139 " --> pdb=" O LEU A 153 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ILE A 151 " --> pdb=" O GLY A 141 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'A' and resid 236 through 240 removed outlier: 4.258A pdb=" N CYS A 236 " --> pdb=" O ALA A 269 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N CYS A 270 " --> pdb=" O ASN A 314 " (cutoff:3.500A) removed outlier: 6.400A pdb=" N LYS A 210 " --> pdb=" O ILE A 315 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N VAL A 212 " --> pdb=" O VAL A 317 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N GLY A 216 " --> pdb=" O THR A 321 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ILE A 341 " --> pdb=" O LEU A 213 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N PHE A 215 " --> pdb=" O ILE A 341 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'B' and resid 107 through 113 removed outlier: 4.376A pdb=" N CYS B 148 " --> pdb=" O LEU B 112 " (cutoff:3.500A) removed outlier: 4.568A pdb=" N SER B 149 " --> pdb=" O LEU B 163 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N GLY B 161 " --> pdb=" O LEU B 151 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'B' and resid 120 through 125 removed outlier: 3.526A pdb=" N VAL B 123 " --> pdb=" O HIS B 131 " (cutoff:3.500A) removed outlier: 4.689A pdb=" N SER B 129 " --> pdb=" O THR B 125 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'B' and resid 245 through 250 removed outlier: 3.520A pdb=" N THR B 246 " --> pdb=" O PRO B 279 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N GLY B 226 " --> pdb=" O THR B 331 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'C' and resid 92 through 97 removed outlier: 4.016A pdb=" N GLY C 93 " --> pdb=" O VAL C 89 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N LEU C 86 " --> pdb=" O VAL C 77 " (cutoff:3.500A) removed outlier: 4.888A pdb=" N HIS C 90 " --> pdb=" O VAL C 73 " (cutoff:3.500A) removed outlier: 10.614A pdb=" N VAL C 73 " --> pdb=" O HIS C 90 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N CYS C 112 " --> pdb=" O VAL C 76 " (cutoff:3.500A) removed outlier: 4.755A pdb=" N ARG C 113 " --> pdb=" O LEU C 127 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N LYS C 125 " --> pdb=" O ALA C 115 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'C' and resid 185 through 190 removed outlier: 3.803A pdb=" N ARG C 313 " --> pdb=" O GLY C 185 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'C' and resid 209 through 214 removed outlier: 4.949A pdb=" N ASP C 249 " --> pdb=" O VAL C 214 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'D' and resid 109 through 114 removed outlier: 4.189A pdb=" N SER D 109 " --> pdb=" O SER D 105 " (cutoff:3.500A) removed outlier: 7.018A pdb=" N ILE D 102 " --> pdb=" O LEU D 93 " (cutoff:3.500A) removed outlier: 5.223A pdb=" N SER D 129 " --> pdb=" O LEU D 143 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N ASP D 141 " --> pdb=" O ALA D 131 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'D' and resid 226 through 230 removed outlier: 3.622A pdb=" N ASP D 265 " --> pdb=" O VAL D 230 " (cutoff:3.500A) removed outlier: 6.465A pdb=" N ARG D 200 " --> pdb=" O VAL D 305 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N VAL D 307 " --> pdb=" O ARG D 200 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N GLY D 206 " --> pdb=" O THR D 311 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ARG D 329 " --> pdb=" O GLY D 201 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'E' and resid 78 through 82 removed outlier: 7.151A pdb=" N ILE E 70 " --> pdb=" O LEU E 61 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ILE E 56 " --> pdb=" O LEU E 100 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N THR E 96 " --> pdb=" O VAL E 60 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N ARG E 97 " --> pdb=" O LEU E 111 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ARG E 109 " --> pdb=" O ALA E 99 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'E' and resid 194 through 198 removed outlier: 5.680A pdb=" N ASN E 194 " --> pdb=" O PRO E 227 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N CYS E 228 " --> pdb=" O ARG E 272 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N GLY E 174 " --> pdb=" O THR E 279 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'F' and resid 95 through 98 removed outlier: 3.849A pdb=" N CYS F 121 " --> pdb=" O LEU F 97 " (cutoff:3.500A) removed outlier: 6.928A pdb=" N VAL F 123 " --> pdb=" O ILE F 94 " (cutoff:3.500A) removed outlier: 4.540A pdb=" N ASP F 149 " --> pdb=" O VAL F 93 " (cutoff:3.500A) removed outlier: 6.651A pdb=" N GLY F 152 " --> pdb=" O LEU F 161 " (cutoff:3.500A) removed outlier: 4.453A pdb=" N LEU F 159 " --> pdb=" O ASN F 154 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'F' and resid 246 through 251 removed outlier: 3.674A pdb=" N ASP F 286 " --> pdb=" O LEU F 251 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LYS F 327 " --> pdb=" O SER F 281 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N LYS F 221 " --> pdb=" O VAL F 326 " (cutoff:3.500A) removed outlier: 6.025A pdb=" N VAL F 328 " --> pdb=" O LYS F 221 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N GLY F 227 " --> pdb=" O THR F 332 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ARG F 350 " --> pdb=" O GLY F 222 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'F' and resid 121 through 126 removed outlier: 3.878A pdb=" N GLN F 130 " --> pdb=" O THR F 126 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'G' and resid 69 through 72 removed outlier: 6.484A pdb=" N ILE G 76 " --> pdb=" O ILE G 72 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N GLY G 77 " --> pdb=" O ILE G 141 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N VAL G 151 " --> pdb=" O PHE G 163 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N LYS G 153 " --> pdb=" O CYS G 161 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N CYS G 161 " --> pdb=" O LYS G 153 " (cutoff:3.500A) removed outlier: 4.264A pdb=" N TYR G 159 " --> pdb=" O ASP G 155 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'G' and resid 164 through 169 removed outlier: 6.783A pdb=" N LYS G 164 " --> pdb=" O ARG G 43 " (cutoff:3.500A) removed outlier: 5.896A pdb=" N THR G 38 " --> pdb=" O GLN G 53 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N GLN G 53 " --> pdb=" O THR G 38 " (cutoff:3.500A) removed outlier: 5.552A pdb=" N GLU G 214 " --> pdb=" O LYS G 54 " (cutoff:3.500A) removed outlier: 4.883A pdb=" N VAL G 217 " --> pdb=" O LEU G 230 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'g' and resid 69 through 72 removed outlier: 6.561A pdb=" N ILE g 76 " --> pdb=" O ILE g 72 " (cutoff:3.500A) removed outlier: 4.493A pdb=" N VAL g 151 " --> pdb=" O PHE g 163 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N LYS g 153 " --> pdb=" O CYS g 161 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N CYS g 161 " --> pdb=" O LYS g 153 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N ASP g 155 " --> pdb=" O TYR g 159 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N TYR g 159 " --> pdb=" O ASP g 155 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'g' and resid 164 through 169 removed outlier: 6.923A pdb=" N LYS g 164 " --> pdb=" O ARG g 43 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'H' and resid 65 through 68 removed outlier: 6.490A pdb=" N ILE H 72 " --> pdb=" O ILE H 68 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N CYS H 137 " --> pdb=" O GLY H 73 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'H' and resid 160 through 164 removed outlier: 3.726A pdb=" N GLU H 49 " --> pdb=" O PRO H 34 " (cutoff:3.500A) removed outlier: 5.346A pdb=" N ASN H 207 " --> pdb=" O LYS H 50 " (cutoff:3.500A) removed outlier: 5.316A pdb=" N VAL H 210 " --> pdb=" O LEU H 221 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'h' and resid 65 through 68 removed outlier: 6.554A pdb=" N ILE h 72 " --> pdb=" O ILE h 68 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'h' and resid 160 through 164 removed outlier: 3.512A pdb=" N SER h 35 " --> pdb=" O MET h 163 " (cutoff:3.500A) removed outlier: 5.039A pdb=" N ASN h 207 " --> pdb=" O LYS h 50 " (cutoff:3.500A) removed outlier: 5.424A pdb=" N VAL h 210 " --> pdb=" O LEU h 221 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'I' and resid 64 through 68 removed outlier: 6.792A pdb=" N LYS I 64 " --> pdb=" O VAL I 76 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N VAL I 76 " --> pdb=" O LYS I 64 " (cutoff:3.500A) removed outlier: 6.578A pdb=" N MET I 72 " --> pdb=" O LEU I 68 " (cutoff:3.500A) removed outlier: 6.103A pdb=" N ASP I 71 " --> pdb=" O TRP I 139 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'I' and resid 161 through 165 removed outlier: 4.800A pdb=" N THR I 33 " --> pdb=" O GLU I 48 " (cutoff:3.500A) removed outlier: 5.614A pdb=" N ILE I 213 " --> pdb=" O LEU I 228 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'i' and resid 64 through 68 removed outlier: 6.666A pdb=" N LYS i 64 " --> pdb=" O VAL i 76 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N VAL i 76 " --> pdb=" O LYS i 64 " (cutoff:3.500A) removed outlier: 6.518A pdb=" N MET i 72 " --> pdb=" O LEU i 68 " (cutoff:3.500A) removed outlier: 6.089A pdb=" N ASP i 71 " --> pdb=" O TRP i 139 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'i' and resid 161 through 165 removed outlier: 4.910A pdb=" N THR i 33 " --> pdb=" O GLU i 48 " (cutoff:3.500A) removed outlier: 5.297A pdb=" N ILE i 213 " --> pdb=" O LEU i 228 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'J' and resid 62 through 65 removed outlier: 6.489A pdb=" N VAL J 69 " --> pdb=" O LEU J 65 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N ALA J 131 " --> pdb=" O THR J 147 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N ASP J 148 " --> pdb=" O THR J 152 " (cutoff:3.500A) removed outlier: 4.526A pdb=" N THR J 152 " --> pdb=" O ASP J 148 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'J' and resid 158 through 162 removed outlier: 5.205A pdb=" N THR J 31 " --> pdb=" O GLU J 46 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N GLU J 207 " --> pdb=" O VAL J 45 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'j' and resid 62 through 65 removed outlier: 6.491A pdb=" N VAL j 69 " --> pdb=" O LEU j 65 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N ALA j 131 " --> pdb=" O THR j 147 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ASP j 148 " --> pdb=" O THR j 152 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N THR j 152 " --> pdb=" O ASP j 148 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'j' and resid 158 through 162 removed outlier: 5.797A pdb=" N THR j 31 " --> pdb=" O GLU j 46 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'K' and resid 66 through 70 removed outlier: 6.515A pdb=" N LYS K 66 " --> pdb=" O MET K 78 " (cutoff:3.500A) removed outlier: 6.480A pdb=" N ILE K 74 " --> pdb=" O ILE K 70 " (cutoff:3.500A) removed outlier: 6.174A pdb=" N HIS K 73 " --> pdb=" O VAL K 146 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'K' and resid 167 through 171 removed outlier: 5.590A pdb=" N THR K 36 " --> pdb=" O GLU K 51 " (cutoff:3.500A) removed outlier: 7.989A pdb=" N ASN K 214 " --> pdb=" O LYS K 52 " (cutoff:3.500A) removed outlier: 5.540A pdb=" N LEU K 217 " --> pdb=" O PHE K 229 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'k' and resid 66 through 70 removed outlier: 6.508A pdb=" N LYS k 66 " --> pdb=" O MET k 78 " (cutoff:3.500A) removed outlier: 6.423A pdb=" N ILE k 74 " --> pdb=" O ILE k 70 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N HIS k 73 " --> pdb=" O VAL k 146 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'k' and resid 167 through 171 removed outlier: 5.573A pdb=" N THR k 36 " --> pdb=" O GLU k 51 " (cutoff:3.500A) removed outlier: 8.112A pdb=" N ASN k 214 " --> pdb=" O LYS k 52 " (cutoff:3.500A) removed outlier: 5.315A pdb=" N LEU k 217 " --> pdb=" O PHE k 229 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'L' and resid 63 through 66 removed outlier: 6.463A pdb=" N ILE L 70 " --> pdb=" O VAL L 66 " (cutoff:3.500A) removed outlier: 6.173A pdb=" N HIS L 69 " --> pdb=" O TYR L 137 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N ILE L 144 " --> pdb=" O CYS L 156 " (cutoff:3.500A) removed outlier: 4.197A pdb=" N ASN L 152 " --> pdb=" O CYS L 148 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'L' and resid 158 through 162 removed outlier: 4.777A pdb=" N ALA L 34 " --> pdb=" O LEU L 49 " (cutoff:3.500A) removed outlier: 5.681A pdb=" N ASN L 209 " --> pdb=" O LYS L 50 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'l' and resid 63 through 66 removed outlier: 6.507A pdb=" N ILE l 70 " --> pdb=" O VAL l 66 " (cutoff:3.500A) removed outlier: 6.003A pdb=" N HIS l 69 " --> pdb=" O TYR l 137 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N LEU l 132 " --> pdb=" O THR l 147 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N ILE l 144 " --> pdb=" O CYS l 156 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N ASN l 152 " --> pdb=" O CYS l 148 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'l' and resid 158 through 162 removed outlier: 5.369A pdb=" N ALA l 34 " --> pdb=" O LEU l 49 " (cutoff:3.500A) removed outlier: 5.483A pdb=" N ASN l 209 " --> pdb=" O LYS l 50 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'M' and resid 66 through 69 removed outlier: 3.590A pdb=" N VAL M 69 " --> pdb=" O VAL M 73 " (cutoff:3.500A) removed outlier: 6.521A pdb=" N VAL M 73 " --> pdb=" O VAL M 69 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ALA M 76 " --> pdb=" O MET M 136 " (cutoff:3.500A) removed outlier: 4.608A pdb=" N LEU M 148 " --> pdb=" O TYR M 160 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N TYR M 158 " --> pdb=" O MET M 150 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N ASP M 152 " --> pdb=" O VAL M 156 " (cutoff:3.500A) removed outlier: 4.403A pdb=" N VAL M 156 " --> pdb=" O ASP M 152 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'M' and resid 161 through 166 removed outlier: 6.531A pdb=" N TRP M 161 " --> pdb=" O ARG M 40 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N THR M 35 " --> pdb=" O GLU M 50 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'm' and resid 66 through 69 removed outlier: 6.607A pdb=" N VAL m 73 " --> pdb=" O VAL m 69 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N SER m 141 " --> pdb=" O GLY m 145 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N LEU m 148 " --> pdb=" O TYR m 160 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N ASP m 152 " --> pdb=" O VAL m 156 " (cutoff:3.500A) removed outlier: 4.782A pdb=" N VAL m 156 " --> pdb=" O ASP m 152 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'm' and resid 161 through 166 removed outlier: 6.608A pdb=" N TRP m 161 " --> pdb=" O ARG m 40 " (cutoff:3.500A) removed outlier: 4.770A pdb=" N THR m 35 " --> pdb=" O GLU m 50 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'N' and resid 34 through 37 removed outlier: 6.521A pdb=" N ILE N 41 " --> pdb=" O ILE N 37 " (cutoff:3.500A) removed outlier: 5.476A pdb=" N ARG N 40 " --> pdb=" O TRP N 103 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N VAL N 111 " --> pdb=" O GLN N 123 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'N' and resid 125 through 129 removed outlier: 6.306A pdb=" N THR N 2 " --> pdb=" O ASP N 17 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N SER N 18 " --> pdb=" O VAL N 173 " (cutoff:3.500A) removed outlier: 5.497A pdb=" N VAL N 173 " --> pdb=" O SER N 18 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N GLY N 183 " --> pdb=" O ALA N 180 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'n' and resid 34 through 37 removed outlier: 6.582A pdb=" N ILE n 41 " --> pdb=" O ILE n 37 " (cutoff:3.500A) removed outlier: 5.734A pdb=" N ARG n 40 " --> pdb=" O TRP n 103 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ALA n 101 " --> pdb=" O PHE n 42 " (cutoff:3.500A) removed outlier: 4.189A pdb=" N VAL n 111 " --> pdb=" O GLN n 123 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'n' and resid 125 through 129 removed outlier: 6.271A pdb=" N THR n 2 " --> pdb=" O ASP n 17 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N SER n 18 " --> pdb=" O VAL n 173 " (cutoff:3.500A) removed outlier: 4.991A pdb=" N VAL n 173 " --> pdb=" O SER n 18 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY n 183 " --> pdb=" O ALA n 180 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'O' and resid 34 through 37 removed outlier: 6.407A pdb=" N ILE O 41 " --> pdb=" O ILE O 37 " (cutoff:3.500A) removed outlier: 5.751A pdb=" N ASN O 40 " --> pdb=" O VAL O 103 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N SER O 118 " --> pdb=" O TYR O 114 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'O' and resid 124 through 128 removed outlier: 6.276A pdb=" N THR O 2 " --> pdb=" O ASP O 17 " (cutoff:3.500A) removed outlier: 4.115A pdb=" N THR O 18 " --> pdb=" O ASN O 172 " (cutoff:3.500A) removed outlier: 5.411A pdb=" N ASN O 172 " --> pdb=" O THR O 18 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N LYS O 182 " --> pdb=" O SER O 179 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'o' and resid 34 through 37 removed outlier: 6.535A pdb=" N ILE o 41 " --> pdb=" O ILE o 37 " (cutoff:3.500A) removed outlier: 5.702A pdb=" N ASN o 40 " --> pdb=" O VAL o 103 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N SER o 118 " --> pdb=" O TYR o 114 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'o' and resid 124 through 128 removed outlier: 6.337A pdb=" N THR o 2 " --> pdb=" O ASP o 17 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N THR o 18 " --> pdb=" O ASN o 172 " (cutoff:3.500A) removed outlier: 5.485A pdb=" N ASN o 172 " --> pdb=" O THR o 18 " (cutoff:3.500A) removed outlier: 4.548A pdb=" N LYS o 182 " --> pdb=" O SER o 179 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'P' and resid 42 through 45 removed outlier: 5.830A pdb=" N LEU P 49 " --> pdb=" O MET P 45 " (cutoff:3.500A) removed outlier: 5.808A pdb=" N ARG P 48 " --> pdb=" O LEU P 112 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N ALA P 54 " --> pdb=" O GLU P 106 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'P' and resid 136 through 140 removed outlier: 6.256A pdb=" N ALA P 10 " --> pdb=" O ASP P 25 " (cutoff:3.500A) removed outlier: 6.779A pdb=" N GLY P 184 " --> pdb=" O ARG P 26 " (cutoff:3.500A) removed outlier: 4.773A pdb=" N VAL P 185 " --> pdb=" O LEU P 200 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'p' and resid 42 through 45 removed outlier: 5.791A pdb=" N LEU p 49 " --> pdb=" O MET p 45 " (cutoff:3.500A) removed outlier: 6.181A pdb=" N ARG p 48 " --> pdb=" O LEU p 112 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N ALA p 54 " --> pdb=" O GLU p 106 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'p' and resid 136 through 140 removed outlier: 6.181A pdb=" N ALA p 10 " --> pdb=" O ASP p 25 " (cutoff:3.500A) removed outlier: 5.065A pdb=" N GLY p 184 " --> pdb=" O ARG p 26 " (cutoff:3.500A) removed outlier: 4.618A pdb=" N VAL p 185 " --> pdb=" O LEU p 200 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'Q' and resid 35 through 38 removed outlier: 6.447A pdb=" N ILE Q 42 " --> pdb=" O MET Q 38 " (cutoff:3.500A) removed outlier: 6.190A pdb=" N LYS Q 41 " --> pdb=" O TYR Q 107 " (cutoff:3.500A) removed outlier: 6.848A pdb=" N HIS Q 99 " --> pdb=" O GLU Q 49 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'Q' and resid 129 through 132 removed outlier: 6.557A pdb=" N TYR Q 3 " --> pdb=" O ASP Q 18 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'q' and resid 35 through 38 removed outlier: 6.342A pdb=" N ILE q 42 " --> pdb=" O MET q 38 " (cutoff:3.500A) removed outlier: 5.922A pdb=" N LYS q 41 " --> pdb=" O TYR q 107 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N HIS q 99 " --> pdb=" O GLU q 49 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'q' and resid 129 through 132 removed outlier: 6.393A pdb=" N TYR q 3 " --> pdb=" O ASP q 18 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'R' and resid 34 through 37 removed outlier: 3.569A pdb=" N ILE R 37 " --> pdb=" O LEU R 41 " (cutoff:3.500A) removed outlier: 6.584A pdb=" N LEU R 41 " --> pdb=" O ILE R 37 " (cutoff:3.500A) removed outlier: 4.552A pdb=" N MET R 100 " --> pdb=" O THR R 44 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'R' and resid 125 through 129 removed outlier: 5.992A pdb=" N THR R 2 " --> pdb=" O ASP R 17 " (cutoff:3.500A) removed outlier: 5.003A pdb=" N ALA R 173 " --> pdb=" O SER R 18 " (cutoff:3.500A) removed outlier: 7.047A pdb=" N LEU R 176 " --> pdb=" O VAL R 187 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'r' and resid 34 through 37 removed outlier: 6.562A pdb=" N LEU r 41 " --> pdb=" O ILE r 37 " (cutoff:3.500A) removed outlier: 5.223A pdb=" N MET r 100 " --> pdb=" O THR r 44 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'r' and resid 125 through 129 removed outlier: 6.141A pdb=" N THR r 2 " --> pdb=" O ASP r 17 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N VAL r 12 " --> pdb=" O VAL r 179 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N ALA r 173 " --> pdb=" O SER r 18 " (cutoff:3.500A) removed outlier: 7.245A pdb=" N LEU r 176 " --> pdb=" O VAL r 187 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLY r 183 " --> pdb=" O ARG r 180 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'S' and resid 43 through 46 removed outlier: 6.688A pdb=" N THR S 50 " --> pdb=" O LEU S 46 " (cutoff:3.500A) removed outlier: 6.891A pdb=" N LYS S 49 " --> pdb=" O LEU S 113 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'S' and resid 135 through 139 removed outlier: 5.689A pdb=" N THR S 11 " --> pdb=" O ASP S 26 " (cutoff:3.500A) removed outlier: 4.526A pdb=" N THR S 27 " --> pdb=" O ALA S 192 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N ALA S 192 " --> pdb=" O THR S 27 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 's' and resid 43 through 46 removed outlier: 6.643A pdb=" N THR s 50 " --> pdb=" O LEU s 46 " (cutoff:3.500A) removed outlier: 7.313A pdb=" N LYS s 49 " --> pdb=" O LEU s 113 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 's' and resid 135 through 139 removed outlier: 5.831A pdb=" N THR s 11 " --> pdb=" O ASP s 26 " (cutoff:3.500A) removed outlier: 4.402A pdb=" N THR s 27 " --> pdb=" O ALA s 192 " (cutoff:3.500A) removed outlier: 6.526A pdb=" N ALA s 192 " --> pdb=" O THR s 27 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY s 202 " --> pdb=" O THR s 199 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'T' and resid 42 through 45 removed outlier: 6.684A pdb=" N THR T 49 " --> pdb=" O VAL T 45 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N SER T 48 " --> pdb=" O TYR T 115 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'T' and resid 136 through 139 removed outlier: 4.272A pdb=" N VAL T 11 " --> pdb=" O THR T 139 " (cutoff:3.500A) removed outlier: 4.336A pdb=" N VAL T 6 " --> pdb=" O SER T 29 " (cutoff:3.500A) removed outlier: 6.010A pdb=" N SER T 29 " --> pdb=" O VAL T 6 " (cutoff:3.500A) removed outlier: 5.113A pdb=" N GLY T 8 " --> pdb=" O LEU T 27 " (cutoff:3.500A) removed outlier: 8.779A pdb=" N LEU T 27 " --> pdb=" O GLY T 8 " (cutoff:3.500A) removed outlier: 8.147A pdb=" N SER T 10 " --> pdb=" O ASP T 25 " (cutoff:3.500A) removed outlier: 4.736A pdb=" N ASP T 25 " --> pdb=" O SER T 10 " (cutoff:3.500A) removed outlier: 7.089A pdb=" N ARG T 186 " --> pdb=" O MET T 26 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 't' and resid 42 through 45 removed outlier: 6.623A pdb=" N THR t 49 " --> pdb=" O VAL t 45 " (cutoff:3.500A) removed outlier: 5.569A pdb=" N SER t 48 " --> pdb=" O TYR t 115 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 't' and resid 136 through 139 removed outlier: 4.405A pdb=" N VAL t 11 " --> pdb=" O THR t 139 " (cutoff:3.500A) removed outlier: 4.416A pdb=" N VAL t 6 " --> pdb=" O SER t 29 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N SER t 29 " --> pdb=" O VAL t 6 " (cutoff:3.500A) removed outlier: 4.958A pdb=" N GLY t 8 " --> pdb=" O LEU t 27 " (cutoff:3.500A) removed outlier: 8.639A pdb=" N LEU t 27 " --> pdb=" O GLY t 8 " (cutoff:3.500A) removed outlier: 8.201A pdb=" N SER t 10 " --> pdb=" O ASP t 25 " (cutoff:3.500A) removed outlier: 4.731A pdb=" N ASP t 25 " --> pdb=" O SER t 10 " (cutoff:3.500A) removed outlier: 6.992A pdb=" N ARG t 186 " --> pdb=" O MET t 26 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N ILE t 189 " --> pdb=" O GLU t 200 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N GLY t 196 " --> pdb=" O THR t 193 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'U' and resid 788 through 791 removed outlier: 5.824A pdb=" N ARG U 899 " --> pdb=" O THR U 917 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'X' and resid 376 through 379 No H-bonds generated for sheet with id= 73 Processing sheet with id= 74, first strand: chain 'Y' and resid 345 through 348 Processing sheet with id= 75, first strand: chain 'Z' and resid 47 through 50 removed outlier: 3.763A pdb=" N ASP Z 125 " --> pdb=" O PRO Z 134 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'Z' and resid 52 through 55 Processing sheet with id= 77, first strand: chain 'a' and resid 321 through 326 removed outlier: 6.644A pdb=" N LYS a 321 " --> pdb=" O THR a 334 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'b' and resid 4 through 11 removed outlier: 4.270A pdb=" N ASN b 48 " --> pdb=" O GLU b 4 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain 'b' and resid 107 through 113 Processing sheet with id= 80, first strand: chain 'c' and resid 30 through 33 Processing sheet with id= 81, first strand: chain 'c' and resid 52 through 57 removed outlier: 4.328A pdb=" N VAL c 53 " --> pdb=" O SER c 114 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N GLY c 110 " --> pdb=" O MET c 57 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 'f' and resid 853 through 856 removed outlier: 3.607A pdb=" N GLY f 854 " --> pdb=" O LEU f 811 " (cutoff:3.500A) removed outlier: 5.936A pdb=" N ILE f 809 " --> pdb=" O ALA f 856 " (cutoff:3.500A) removed outlier: 5.529A pdb=" N GLU f 878 " --> pdb=" O ILE f 810 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain 'x' and resid 6 through 9 No H-bonds generated for sheet with id= 83 5709 hydrogen bonds defined for protein. 17040 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: 47.26 Time building geometry restraints manager: 35.79 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: 34168 1.34 - 1.46: 20590 1.46 - 1.58: 52052 1.58 - 1.70: 20 1.70 - 1.83: 1023 Bond restraints: 107853 Sorted by residual: bond pdb=" C4 ATP E 501 " pdb=" C5 ATP E 501 " ideal model delta sigma weight residual 1.388 1.469 -0.081 1.00e-02 1.00e+04 6.57e+01 bond pdb=" C5 ATP E 501 " pdb=" C6 ATP E 501 " ideal model delta sigma weight residual 1.409 1.478 -0.069 1.00e-02 1.00e+04 4.78e+01 bond pdb=" CA LYS W 307 " pdb=" C LYS W 307 " ideal model delta sigma weight residual 1.523 1.595 -0.072 1.34e-02 5.57e+03 2.86e+01 bond pdb=" C5 ATP E 501 " pdb=" N7 ATP E 501 " ideal model delta sigma weight residual 1.387 1.339 0.048 1.00e-02 1.00e+04 2.26e+01 bond pdb=" C8 ATP E 501 " pdb=" N7 ATP E 501 " ideal model delta sigma weight residual 1.310 1.352 -0.042 1.00e-02 1.00e+04 1.80e+01 ... (remaining 107848 not shown) Histogram of bond angle deviations from ideal: 91.51 - 101.20: 295 101.20 - 110.89: 35672 110.89 - 120.58: 70325 120.58 - 130.27: 39007 130.27 - 139.97: 439 Bond angle restraints: 145738 Sorted by residual: angle pdb=" PB ATP E 501 " pdb=" O3B ATP E 501 " pdb=" PG ATP E 501 " ideal model delta sigma weight residual 139.87 123.80 16.07 1.00e+00 1.00e+00 2.58e+02 angle pdb=" PA ATP E 501 " pdb=" O3A ATP E 501 " pdb=" PB ATP E 501 " ideal model delta sigma weight residual 136.83 121.85 14.98 1.00e+00 1.00e+00 2.24e+02 angle pdb=" C5 ATP E 501 " pdb=" C4 ATP E 501 " pdb=" N3 ATP E 501 " ideal model delta sigma weight residual 126.80 118.33 8.47 1.00e+00 1.00e+00 7.17e+01 angle pdb=" N3 ATP E 501 " pdb=" C4 ATP E 501 " pdb=" N9 ATP E 501 " ideal model delta sigma weight residual 127.04 135.48 -8.44 1.15e+00 7.59e-01 5.41e+01 angle pdb=" N VAL f 872 " pdb=" CA VAL f 872 " pdb=" C VAL f 872 " ideal model delta sigma weight residual 113.53 106.86 6.67 9.80e-01 1.04e+00 4.64e+01 ... (remaining 145733 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 20.75: 60593 20.75 - 41.51: 4600 41.51 - 62.26: 459 62.26 - 83.01: 99 83.01 - 103.77: 14 Dihedral angle restraints: 65765 sinusoidal: 26485 harmonic: 39280 Sorted by residual: dihedral pdb=" CB CYS A 236 " pdb=" SG CYS A 236 " pdb=" SG CYS A 270 " pdb=" CB CYS A 270 " ideal model delta sinusoidal sigma weight residual -86.00 -146.76 60.76 1 1.00e+01 1.00e-02 4.91e+01 dihedral pdb=" CA PHE d 199 " pdb=" C PHE d 199 " pdb=" N PHE d 200 " pdb=" CA PHE d 200 " ideal model delta harmonic sigma weight residual 180.00 -150.43 -29.57 0 5.00e+00 4.00e-02 3.50e+01 dihedral pdb=" CA VAL g 222 " pdb=" C VAL g 222 " pdb=" N GLU g 223 " pdb=" CA GLU g 223 " ideal model delta harmonic sigma weight residual 180.00 151.11 28.89 0 5.00e+00 4.00e-02 3.34e+01 ... (remaining 65762 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.114: 15932 0.114 - 0.228: 572 0.228 - 0.341: 10 0.341 - 0.455: 0 0.455 - 0.569: 1 Chirality restraints: 16515 Sorted by residual: chirality pdb=" CB ILE c 157 " pdb=" CA ILE c 157 " pdb=" CG1 ILE c 157 " pdb=" CG2 ILE c 157 " both_signs ideal model delta sigma weight residual False 2.64 2.08 0.57 2.00e-01 2.50e+01 8.10e+00 chirality pdb=" CB ILE Y 65 " pdb=" CA ILE Y 65 " pdb=" CG1 ILE Y 65 " pdb=" CG2 ILE Y 65 " both_signs ideal model delta sigma weight residual False 2.64 2.35 0.30 2.00e-01 2.50e+01 2.19e+00 chirality pdb=" CB ILE F 217 " pdb=" CA ILE F 217 " pdb=" CG1 ILE F 217 " pdb=" CG2 ILE F 217 " both_signs ideal model delta sigma weight residual False 2.64 2.36 0.28 2.00e-01 2.50e+01 1.98e+00 ... (remaining 16512 not shown) Planarity restraints: 18786 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C PRO V 497 " -0.051 5.00e-02 4.00e+02 7.74e-02 9.60e+00 pdb=" N PRO V 498 " 0.134 5.00e-02 4.00e+02 pdb=" CA PRO V 498 " -0.039 5.00e-02 4.00e+02 pdb=" CD PRO V 498 " -0.044 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLU f 585 " -0.048 5.00e-02 4.00e+02 7.36e-02 8.66e+00 pdb=" N PRO f 586 " 0.127 5.00e-02 4.00e+02 pdb=" CA PRO f 586 " -0.038 5.00e-02 4.00e+02 pdb=" CD PRO f 586 " -0.041 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ASN R 38 " 0.048 5.00e-02 4.00e+02 7.25e-02 8.40e+00 pdb=" N PRO R 39 " -0.125 5.00e-02 4.00e+02 pdb=" CA PRO R 39 " 0.037 5.00e-02 4.00e+02 pdb=" CD PRO R 39 " 0.040 5.00e-02 4.00e+02 ... (remaining 18783 not shown) Histogram of nonbonded interaction distances: 1.71 - 2.35: 75 2.35 - 2.99: 48799 2.99 - 3.62: 160437 3.62 - 4.26: 235296 4.26 - 4.90: 399650 Nonbonded interactions: 844257 Sorted by model distance: nonbonded pdb=" O3G ATP A 501 " pdb="MG MG A 502 " model vdw 1.712 2.170 nonbonded pdb=" O2G ATP E 501 " pdb="MG MG E 502 " model vdw 1.745 2.170 nonbonded pdb=" O2B ADP F 501 " pdb="MG MG F 502 " model vdw 1.768 2.170 nonbonded pdb=" OG1 THR A 223 " pdb="MG MG A 502 " model vdw 1.785 2.170 nonbonded pdb=" O3G ATP D 501 " pdb="MG MG D 502 " model vdw 2.059 2.170 ... (remaining 844252 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 'G' and (resid 2 through 44 or (resid 45 through 46 and (name N or name C \ A or name C or name O or name CB )) or resid 47 through 195 or (resid 196 and (n \ ame N or name CA or name C or name O or name CB )) or resid 197 through 222 or ( \ resid 223 and (name N or name CA or name C or name O or name CB )) or resid 224 \ through 245)) selection = (chain 'g' and (resid 2 or (resid 3 and (name N or name CA or name C or name O o \ r name CB )) or resid 4 through 245)) } ncs_group { reference = (chain 'H' and (resid 3 through 140 or (resid 141 and (name N or name CA or name \ C or name O or name CB )) or resid 142 through 199 or (resid 200 and (name N or \ name CA or name C or name O or name CB )) or resid 201 through 234)) selection = (chain 'h' and (resid 3 through 69 or (resid 70 and (name N or name CA or name C \ or name O or name CB )) or resid 71 through 175 or (resid 176 and (name N or na \ me CA or name C or name O or name CB )) or resid 177 through 234)) } ncs_group { reference = (chain 'I' and (resid 2 through 6 or resid 8 through 198 or (resid 199 and (name \ N or name CA or name C or name O or name CB )) or resid 200 through 204 or (res \ id 205 and (name N or name CA or name C or name O or name CB )) or resid 206 thr \ ough 251)) selection = (chain 'i' and (resid 2 through 6 or resid 8 through 228 or (resid 229 and (name \ N or name CA or name C or name O or name CB )) or resid 230 or (resid 231 and ( \ name N or name CA or name C or name O or name CB )) or resid 232 through 251)) } ncs_group { reference = (chain 'J' and (resid 2 through 169 or (resid 170 and (name N or name CA or name \ C or name O or name CB )) or resid 171 through 206 or (resid 207 and (name N or \ name CA or name C or name O or name CB )) or resid 208 through 223 or (resid 22 \ 4 and (name N or name CA or name C or name O or name CB )) or resid 225 through \ 231 or (resid 232 and (name N or name CA or name C or name O or name CB )) or re \ sid 233 through 238 or (resid 239 through 240 and (name N or name CA or name C o \ r name O or name CB )))) selection = (chain 'j' and (resid 2 through 12 or (resid 13 and (name N or name CA or name C \ or name O or name CB )) or resid 14 through 240)) } ncs_group { reference = (chain 'K' and (resid 8 through 240 or (resid 241 and (name N or name CA or name \ C or name O or name CB or name CG1 or name CG2 or name CD1)))) selection = (chain 'k' and (resid 8 through 126 or (resid 127 through 129 and (name N or nam \ e CA or name C or name O or name CB )) or resid 130 through 241)) } ncs_group { reference = (chain 'L' and (resid 4 through 207 or (resid 208 and (name N or name CA or name \ C or name O or name CB )) or resid 209 through 237 or (resid 238 and (name N or \ name CA or name C or name O or name CB )) or resid 239 through 241)) selection = (chain 'l' and (resid 4 through 217 or (resid 218 and (name N or name CA or name \ C or name O or name CB )) or resid 219 through 241)) } ncs_group { reference = chain 'M' selection = (chain 'm' and ((resid 5 and (name N or name CA or name C or name O or name CB ) \ ) or resid 6 through 187 or (resid 188 and (name N or name CA or name C or name \ O or name CB )) or resid 189 through 244)) } ncs_group { reference = (chain 'N' and (resid 1 through 149 or (resid 150 and (name N or name CA or name \ C or name O or name CB )) or resid 151 through 202)) selection = chain 'n' } ncs_group { reference = chain 'O' selection = (chain 'o' and (resid 1 through 193 or (resid 194 and (name N or name CA or name \ C or name O or name CB )) or resid 195 through 202 or (resid 203 and (name N or \ name CA or name C or name O or name CB )) or resid 204 through 220)) } ncs_group { reference = chain 'P' selection = (chain 'p' and (resid 2 through 191 or (resid 192 and (name N or name CA or name \ C or name O or name CB )) or resid 193 through 205)) } ncs_group { reference = chain 'Q' selection = chain 'q' } ncs_group { reference = chain 'R' selection = chain 'r' } ncs_group { reference = chain 'S' selection = (chain 's' and ((resid 1 and (name N or name CA or name C or name O or name CB ) \ ) or resid 2 through 161 or (resid 162 and (name N or name CA or name C or name \ O or name CB )) or resid 163 through 168 or (resid 169 and (name N or name CA or \ name C or name O or name CB )) or resid 170 through 213)) } ncs_group { reference = chain 'T' selection = (chain 't' and (resid 1 through 205 or (resid 206 and (name N or name CA or name \ C or name O or name CB )) or resid 207 through 216)) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 9.170 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.060 Extract box with map and model: 54.470 Check model and map are aligned: 1.180 Set scattering table: 0.690 Process input model: 249.170 Find NCS groups from input model: 6.480 Set up NCS constraints: 0.610 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:10.590 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 332.440 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8313 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.081 107853 Z= 0.227 Angle : 0.803 16.070 145738 Z= 0.423 Chirality : 0.049 0.569 16515 Planarity : 0.006 0.077 18786 Dihedral : 13.985 103.766 40481 Min Nonbonded Distance : 1.712 Molprobity Statistics. All-atom Clashscore : 5.02 Ramachandran Plot: Outliers : 0.07 % Allowed : 5.83 % Favored : 94.10 % Rotamer Outliers : 0.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.64 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.60 (0.07), residues: 13430 helix: 0.39 (0.06), residues: 6413 sheet: 0.63 (0.12), residues: 1932 loop : -1.83 (0.08), residues: 5085 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26860 Ramachandran restraints generated. 13430 Oldfield, 0 Emsley, 13430 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26860 Ramachandran restraints generated. 13430 Oldfield, 0 Emsley, 13430 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 481 residues out of total 11539 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 466 time to evaluate : 10.180 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 15 outliers final: 5 residues processed: 480 average time/residue: 1.9128 time to fit residues: 1255.9642 Evaluate side-chains 439 residues out of total 11539 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 434 time to evaluate : 9.729 Switching outliers to nearest non-outliers outliers start: 5 outliers final: 5 residues processed: 0 time to fit residues: 12.8807 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1334 random chunks: chunk 1126 optimal weight: 2.9990 chunk 1011 optimal weight: 9.9990 chunk 561 optimal weight: 8.9990 chunk 345 optimal weight: 9.9990 chunk 682 optimal weight: 5.9990 chunk 540 optimal weight: 6.9990 chunk 1045 optimal weight: 8.9990 chunk 404 optimal weight: 7.9990 chunk 635 optimal weight: 5.9990 chunk 778 optimal weight: 4.9990 chunk 1211 optimal weight: 20.0000 overall best weight: 5.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** J 205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 110 GLN ** U 135 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 62 HIS ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 444 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 62 GLN ** Y 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 44 GLN a 152 HIS ** a 372 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 295 ASN j 122 ASN m 32 ASN ** f 224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 291 GLN ** f 457 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 605 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 715 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8361 moved from start: 0.0873 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.050 107853 Z= 0.231 Angle : 0.565 8.694 145738 Z= 0.295 Chirality : 0.041 0.240 16515 Planarity : 0.004 0.062 18786 Dihedral : 4.883 95.559 14773 Min Nonbonded Distance : 1.873 Molprobity Statistics. All-atom Clashscore : 8.20 Ramachandran Plot: Outliers : 0.07 % Allowed : 5.82 % Favored : 94.11 % Rotamer Outliers : 0.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.64 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.31 (0.07), residues: 13430 helix: 1.42 (0.07), residues: 6442 sheet: 0.72 (0.12), residues: 1922 loop : -1.65 (0.08), residues: 5066 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26860 Ramachandran restraints generated. 13430 Oldfield, 0 Emsley, 13430 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26860 Ramachandran restraints generated. 13430 Oldfield, 0 Emsley, 13430 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 486 residues out of total 11539 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 56 poor density : 430 time to evaluate : 9.925 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 56 outliers final: 14 residues processed: 450 average time/residue: 1.8470 time to fit residues: 1145.6455 Evaluate side-chains 440 residues out of total 11539 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 426 time to evaluate : 8.872 Switching outliers to nearest non-outliers outliers start: 14 outliers final: 12 residues processed: 2 average time/residue: 1.4750 time to fit residues: 15.8810 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1334 random chunks: chunk 673 optimal weight: 8.9990 chunk 375 optimal weight: 9.9990 chunk 1008 optimal weight: 10.0000 chunk 824 optimal weight: 10.0000 chunk 334 optimal weight: 0.0470 chunk 1213 optimal weight: 0.0070 chunk 1311 optimal weight: 20.0000 chunk 1080 optimal weight: 20.0000 chunk 1203 optimal weight: 0.9980 chunk 413 optimal weight: 3.9990 chunk 973 optimal weight: 20.0000 overall best weight: 2.8100 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 376 ASN ** J 205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 135 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 876 GLN V 118 GLN ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 444 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 372 HIS g 75 ASN k 221 GLN k 224 GLN ** f 224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 457 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 605 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 715 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8345 moved from start: 0.1006 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.002 0.048 107853 Z= 0.153 Angle : 0.521 12.116 145738 Z= 0.270 Chirality : 0.040 0.178 16515 Planarity : 0.004 0.053 18786 Dihedral : 4.666 90.188 14773 Min Nonbonded Distance : 1.911 Molprobity Statistics. All-atom Clashscore : 8.06 Ramachandran Plot: Outliers : 0.05 % Allowed : 5.52 % Favored : 94.43 % Rotamer Outliers : 0.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.64 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.62 (0.07), residues: 13430 helix: 1.74 (0.07), residues: 6456 sheet: 0.79 (0.12), residues: 1924 loop : -1.57 (0.08), residues: 5050 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26860 Ramachandran restraints generated. 13430 Oldfield, 0 Emsley, 13430 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26860 Ramachandran restraints generated. 13430 Oldfield, 0 Emsley, 13430 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 498 residues out of total 11539 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 70 poor density : 428 time to evaluate : 10.308 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 70 outliers final: 21 residues processed: 466 average time/residue: 1.9020 time to fit residues: 1224.1629 Evaluate side-chains 447 residues out of total 11539 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 426 time to evaluate : 9.882 Switching outliers to nearest non-outliers outliers start: 21 outliers final: 19 residues processed: 3 average time/residue: 1.7719 time to fit residues: 20.7236 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1334 random chunks: chunk 1199 optimal weight: 20.0000 chunk 912 optimal weight: 8.9990 chunk 629 optimal weight: 0.0970 chunk 134 optimal weight: 20.0000 chunk 579 optimal weight: 10.0000 chunk 814 optimal weight: 9.9990 chunk 1217 optimal weight: 30.0000 chunk 1289 optimal weight: 30.0000 chunk 636 optimal weight: 50.0000 chunk 1154 optimal weight: 9.9990 chunk 347 optimal weight: 1.9990 overall best weight: 6.2186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 376 ASN ** H 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 174 ASN R 178 HIS ** U 135 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 189 GLN ** V 232 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 381 GLN ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 444 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 345 GLN ** c 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 213 GLN f 452 ASN ** f 457 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 605 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8395 moved from start: 0.1376 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.060 107853 Z= 0.257 Angle : 0.559 10.576 145738 Z= 0.290 Chirality : 0.041 0.187 16515 Planarity : 0.004 0.053 18786 Dihedral : 4.697 88.513 14773 Min Nonbonded Distance : 1.845 Molprobity Statistics. All-atom Clashscore : 9.19 Ramachandran Plot: Outliers : 0.07 % Allowed : 6.21 % Favored : 93.72 % Rotamer Outliers : 0.95 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.64 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.72 (0.08), residues: 13430 helix: 1.87 (0.07), residues: 6481 sheet: 0.68 (0.12), residues: 1949 loop : -1.55 (0.09), residues: 5000 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26860 Ramachandran restraints generated. 13430 Oldfield, 0 Emsley, 13430 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26860 Ramachandran restraints generated. 13430 Oldfield, 0 Emsley, 13430 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 531 residues out of total 11539 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 106 poor density : 425 time to evaluate : 10.294 Fit side-chains revert: symmetry clash revert: symmetry clash outliers start: 106 outliers final: 33 residues processed: 495 average time/residue: 1.8740 time to fit residues: 1290.9700 Evaluate side-chains 456 residues out of total 11539 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 33 poor density : 423 time to evaluate : 9.874 Switching outliers to nearest non-outliers outliers start: 33 outliers final: 29 residues processed: 5 average time/residue: 1.6757 time to fit residues: 25.0811 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1334 random chunks: chunk 1073 optimal weight: 2.9990 chunk 731 optimal weight: 0.7980 chunk 18 optimal weight: 6.9990 chunk 960 optimal weight: 8.9990 chunk 532 optimal weight: 2.9990 chunk 1100 optimal weight: 0.0030 chunk 891 optimal weight: 7.9990 chunk 1 optimal weight: 50.0000 chunk 658 optimal weight: 6.9990 chunk 1157 optimal weight: 7.9990 chunk 325 optimal weight: 10.0000 overall best weight: 2.7596 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 150 HIS ** H 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 135 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 232 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 376 ASN ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 444 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 169 HIS d 47 GLN f 118 ASN ** f 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 457 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 605 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8364 moved from start: 0.1406 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.002 0.049 107853 Z= 0.149 Angle : 0.527 10.952 145738 Z= 0.270 Chirality : 0.040 0.175 16515 Planarity : 0.003 0.051 18786 Dihedral : 4.561 83.557 14773 Min Nonbonded Distance : 1.902 Molprobity Statistics. All-atom Clashscore : 8.70 Ramachandran Plot: Outliers : 0.05 % Allowed : 5.55 % Favored : 94.40 % Rotamer Outliers : 1.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.64 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.84 (0.08), residues: 13430 helix: 1.97 (0.07), residues: 6476 sheet: 0.74 (0.12), residues: 1937 loop : -1.49 (0.09), residues: 5017 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26860 Ramachandran restraints generated. 13430 Oldfield, 0 Emsley, 13430 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26860 Ramachandran restraints generated. 13430 Oldfield, 0 Emsley, 13430 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 541 residues out of total 11539 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 116 poor density : 425 time to evaluate : 9.976 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 116 outliers final: 41 residues processed: 507 average time/residue: 1.8647 time to fit residues: 1325.9834 Evaluate side-chains 465 residues out of total 11539 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 41 poor density : 424 time to evaluate : 9.843 Switching outliers to nearest non-outliers outliers start: 41 outliers final: 37 residues processed: 4 average time/residue: 1.4553 time to fit residues: 21.8854 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1334 random chunks: chunk 433 optimal weight: 0.6980 chunk 1161 optimal weight: 10.0000 chunk 254 optimal weight: 4.9990 chunk 757 optimal weight: 6.9990 chunk 318 optimal weight: 2.9990 chunk 1290 optimal weight: 6.9990 chunk 1071 optimal weight: 20.0000 chunk 597 optimal weight: 8.9990 chunk 107 optimal weight: 0.0170 chunk 426 optimal weight: 6.9990 chunk 677 optimal weight: 5.9990 overall best weight: 2.9424 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 221 GLN D 376 ASN ** H 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 135 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 888 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 232 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 444 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 10 GLN ** a 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 118 ASN ** f 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 457 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 605 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8363 moved from start: 0.1496 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.002 0.047 107853 Z= 0.158 Angle : 0.530 14.227 145738 Z= 0.268 Chirality : 0.040 0.170 16515 Planarity : 0.003 0.051 18786 Dihedral : 4.492 80.507 14773 Min Nonbonded Distance : 1.877 Molprobity Statistics. All-atom Clashscore : 8.80 Ramachandran Plot: Outliers : 0.05 % Allowed : 5.88 % Favored : 94.07 % Rotamer Outliers : 1.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.64 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.90 (0.08), residues: 13430 helix: 2.03 (0.07), residues: 6481 sheet: 0.72 (0.12), residues: 1963 loop : -1.46 (0.09), residues: 4986 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26860 Ramachandran restraints generated. 13430 Oldfield, 0 Emsley, 13430 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26860 Ramachandran restraints generated. 13430 Oldfield, 0 Emsley, 13430 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 551 residues out of total 11539 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 124 poor density : 427 time to evaluate : 9.935 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 124 outliers final: 54 residues processed: 526 average time/residue: 1.8702 time to fit residues: 1393.0810 Evaluate side-chains 481 residues out of total 11539 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 54 poor density : 427 time to evaluate : 9.846 Switching outliers to nearest non-outliers outliers start: 54 outliers final: 52 residues processed: 2 average time/residue: 1.6919 time to fit residues: 17.8875 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1334 random chunks: chunk 1244 optimal weight: 0.0770 chunk 145 optimal weight: 0.3980 chunk 735 optimal weight: 7.9990 chunk 942 optimal weight: 6.9990 chunk 730 optimal weight: 6.9990 chunk 1086 optimal weight: 30.0000 chunk 720 optimal weight: 7.9990 chunk 1285 optimal weight: 30.0000 chunk 804 optimal weight: 8.9990 chunk 783 optimal weight: 5.9990 chunk 593 optimal weight: 6.9990 overall best weight: 4.0944 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 130 GLN ** H 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 135 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 888 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 232 HIS ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 444 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 64 GLN ** a 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 274 ASN ** f 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 457 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 605 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8374 moved from start: 0.1589 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.050 107853 Z= 0.190 Angle : 0.546 13.706 145738 Z= 0.276 Chirality : 0.040 0.206 16515 Planarity : 0.003 0.052 18786 Dihedral : 4.484 78.165 14773 Min Nonbonded Distance : 1.853 Molprobity Statistics. All-atom Clashscore : 9.04 Ramachandran Plot: Outliers : 0.05 % Allowed : 5.80 % Favored : 94.15 % Rotamer Outliers : 1.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.64 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.92 (0.08), residues: 13430 helix: 2.05 (0.07), residues: 6470 sheet: 0.73 (0.12), residues: 1974 loop : -1.46 (0.09), residues: 4986 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26860 Ramachandran restraints generated. 13430 Oldfield, 0 Emsley, 13430 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26860 Ramachandran restraints generated. 13430 Oldfield, 0 Emsley, 13430 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 543 residues out of total 11539 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 118 poor density : 425 time to evaluate : 10.187 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 118 outliers final: 60 residues processed: 522 average time/residue: 1.7968 time to fit residues: 1323.9050 Evaluate side-chains 485 residues out of total 11539 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 60 poor density : 425 time to evaluate : 9.896 Switching outliers to nearest non-outliers outliers start: 60 outliers final: 59 residues processed: 1 average time/residue: 1.6885 time to fit residues: 15.5597 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1334 random chunks: chunk 795 optimal weight: 5.9990 chunk 513 optimal weight: 40.0000 chunk 767 optimal weight: 6.9990 chunk 387 optimal weight: 4.9990 chunk 252 optimal weight: 20.0000 chunk 249 optimal weight: 1.9990 chunk 817 optimal weight: 10.0000 chunk 875 optimal weight: 20.0000 chunk 635 optimal weight: 5.9990 chunk 119 optimal weight: 10.0000 chunk 1010 optimal weight: 6.9990 overall best weight: 5.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 135 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 888 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 444 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 274 ASN ** f 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 457 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 605 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8391 moved from start: 0.1727 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.047 107853 Z= 0.224 Angle : 0.567 12.391 145738 Z= 0.286 Chirality : 0.041 0.188 16515 Planarity : 0.004 0.052 18786 Dihedral : 4.543 75.002 14773 Min Nonbonded Distance : 1.830 Molprobity Statistics. All-atom Clashscore : 9.49 Ramachandran Plot: Outliers : 0.06 % Allowed : 6.16 % Favored : 93.78 % Rotamer Outliers : 0.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.64 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.90 (0.08), residues: 13430 helix: 2.03 (0.07), residues: 6488 sheet: 0.69 (0.12), residues: 1970 loop : -1.46 (0.09), residues: 4972 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26860 Ramachandran restraints generated. 13430 Oldfield, 0 Emsley, 13430 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26860 Ramachandran restraints generated. 13430 Oldfield, 0 Emsley, 13430 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 536 residues out of total 11539 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 111 poor density : 425 time to evaluate : 11.353 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 111 outliers final: 68 residues processed: 518 average time/residue: 1.8453 time to fit residues: 1344.9461 Evaluate side-chains 493 residues out of total 11539 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 68 poor density : 425 time to evaluate : 9.715 Switching outliers to nearest non-outliers outliers start: 68 outliers final: 64 residues processed: 4 average time/residue: 1.7565 time to fit residues: 23.0731 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1334 random chunks: chunk 1169 optimal weight: 5.9990 chunk 1231 optimal weight: 6.9990 chunk 1123 optimal weight: 20.0000 chunk 1198 optimal weight: 10.0000 chunk 721 optimal weight: 10.0000 chunk 521 optimal weight: 8.9990 chunk 940 optimal weight: 5.9990 chunk 367 optimal weight: 9.9990 chunk 1082 optimal weight: 6.9990 chunk 1133 optimal weight: 7.9990 chunk 1193 optimal weight: 8.9990 overall best weight: 6.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 414 HIS ** H 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 162 GLN ** U 135 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 888 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 444 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 274 ASN q 27 GLN ** f 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 457 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 605 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8413 moved from start: 0.1898 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.063 107853 Z= 0.279 Angle : 0.607 14.587 145738 Z= 0.306 Chirality : 0.042 0.191 16515 Planarity : 0.004 0.052 18786 Dihedral : 4.664 71.664 14773 Min Nonbonded Distance : 1.803 Molprobity Statistics. All-atom Clashscore : 10.08 Ramachandran Plot: Outliers : 0.06 % Allowed : 6.31 % Favored : 93.63 % Rotamer Outliers : 0.92 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.64 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.82 (0.08), residues: 13430 helix: 1.97 (0.07), residues: 6496 sheet: 0.65 (0.12), residues: 1967 loop : -1.49 (0.09), residues: 4967 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26860 Ramachandran restraints generated. 13430 Oldfield, 0 Emsley, 13430 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26860 Ramachandran restraints generated. 13430 Oldfield, 0 Emsley, 13430 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 528 residues out of total 11539 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 103 poor density : 425 time to evaluate : 10.090 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 103 outliers final: 67 residues processed: 512 average time/residue: 1.9491 time to fit residues: 1408.2271 Evaluate side-chains 491 residues out of total 11539 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 67 poor density : 424 time to evaluate : 9.938 Switching outliers to nearest non-outliers outliers start: 67 outliers final: 65 residues processed: 2 average time/residue: 1.8649 time to fit residues: 18.5795 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1334 random chunks: chunk 786 optimal weight: 2.9990 chunk 1266 optimal weight: 8.9990 chunk 773 optimal weight: 4.9990 chunk 601 optimal weight: 6.9990 chunk 880 optimal weight: 0.9990 chunk 1329 optimal weight: 30.0000 chunk 1223 optimal weight: 5.9990 chunk 1058 optimal weight: 20.0000 chunk 109 optimal weight: 4.9990 chunk 817 optimal weight: 8.9990 chunk 648 optimal weight: 0.7980 overall best weight: 2.9588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 135 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 888 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 214 HIS ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 444 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 375 HIS ** Y 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 274 ASN ** f 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 457 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 605 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8378 moved from start: 0.1862 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.054 107853 Z= 0.165 Angle : 0.574 13.702 145738 Z= 0.286 Chirality : 0.041 0.191 16515 Planarity : 0.003 0.053 18786 Dihedral : 4.558 69.267 14773 Min Nonbonded Distance : 1.878 Molprobity Statistics. All-atom Clashscore : 9.34 Ramachandran Plot: Outliers : 0.04 % Allowed : 5.82 % Favored : 94.14 % Rotamer Outliers : 0.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.64 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.91 (0.08), residues: 13430 helix: 2.03 (0.07), residues: 6469 sheet: 0.72 (0.12), residues: 1945 loop : -1.43 (0.09), residues: 5016 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26860 Ramachandran restraints generated. 13430 Oldfield, 0 Emsley, 13430 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26860 Ramachandran restraints generated. 13430 Oldfield, 0 Emsley, 13430 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 510 residues out of total 11539 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 84 poor density : 426 time to evaluate : 10.017 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 84 outliers final: 67 residues processed: 502 average time/residue: 1.8842 time to fit residues: 1324.8555 Evaluate side-chains 492 residues out of total 11539 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 67 poor density : 425 time to evaluate : 9.893 Switching outliers to nearest non-outliers outliers start: 67 outliers final: 66 residues processed: 2 average time/residue: 1.7035 time to fit residues: 18.0226 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1334 random chunks: chunk 840 optimal weight: 1.9990 chunk 1127 optimal weight: 6.9990 chunk 324 optimal weight: 7.9990 chunk 975 optimal weight: 7.9990 chunk 156 optimal weight: 20.0000 chunk 294 optimal weight: 7.9990 chunk 1059 optimal weight: 8.9990 chunk 443 optimal weight: 9.9990 chunk 1088 optimal weight: 5.9990 chunk 134 optimal weight: 7.9990 chunk 195 optimal weight: 8.9990 overall best weight: 6.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 135 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 190 ASN ** U 888 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 444 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 274 ASN ** f 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 457 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 605 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3998 r_free = 0.3998 target = 0.047275 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3286 r_free = 0.3286 target = 0.026458 restraints weight = 939909.847| |-----------------------------------------------------------------------------| r_work (start): 0.3233 rms_B_bonded: 6.51 r_work: 0.3043 rms_B_bonded: 6.33 restraints_weight: 2.0000 r_work (final): 0.3043 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3012 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3012 r_free = 0.3012 target_work(ls_wunit_k1) = 0.021 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 4 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3009 r_free = 0.3009 target_work(ls_wunit_k1) = 0.021 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 4 | |-----------------------------------------------------------------------------| r_final: 0.3009 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8884 moved from start: 0.1969 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.076 107853 Z= 0.261 Angle : 0.610 15.251 145738 Z= 0.305 Chirality : 0.041 0.195 16515 Planarity : 0.004 0.052 18786 Dihedral : 4.622 68.268 14773 Min Nonbonded Distance : 1.812 Molprobity Statistics. All-atom Clashscore : 9.96 Ramachandran Plot: Outliers : 0.05 % Allowed : 6.31 % Favored : 93.63 % Rotamer Outliers : 0.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.64 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.87 (0.08), residues: 13430 helix: 1.99 (0.07), residues: 6489 sheet: 0.68 (0.12), residues: 1949 loop : -1.45 (0.09), residues: 4992 =============================================================================== Job complete usr+sys time: 28033.94 seconds wall clock time: 490 minutes 2.88 seconds (29402.88 seconds total)