Starting phenix.real_space_refine on Tue Aug 26 17:40:21 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7x6u_33027/08_2025/7x6u_33027.cif Found real_map, /net/cci-nas-00/data/ceres_data/7x6u_33027/08_2025/7x6u_33027.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.5 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/7x6u_33027/08_2025/7x6u_33027.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7x6u_33027/08_2025/7x6u_33027.map" model { file = "/net/cci-nas-00/data/ceres_data/7x6u_33027/08_2025/7x6u_33027.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7x6u_33027/08_2025/7x6u_33027.cif" } resolution = 4.5 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 Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.004 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 426 5.16 5 C 24384 2.51 5 N 6852 2.21 5 O 7662 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 111 residue(s): 0.02s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 39324 Number of models: 1 Model: "" Number of chains: 24 Chain: "A" Number of atoms: 3342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 455, 3342 Classifications: {'peptide': 455} Incomplete info: {'truncation_to_alanine': 34} Link IDs: {'PTRANS': 23, 'TRANS': 431} Unresolved chain link angles: 2 Unresolved non-hydrogen bonds: 130 Unresolved non-hydrogen angles: 167 Unresolved non-hydrogen dihedrals: 112 Unresolved non-hydrogen chiralities: 15 Planarities with less than four sites: {'ARG:plan': 1, 'GLU:plan': 1, 'PHE:plan': 2, 'ASN:plan1': 2, 'GLN:plan1': 1, 'TYR:plan': 2, 'TRP:plan': 1} Unresolved non-hydrogen planarities: 54 Chain: "B" Number of atoms: 3145 Number of conformers: 1 Conformer: "" Number of residues, atoms: 433, 3145 Classifications: {'peptide': 433} Incomplete info: {'truncation_to_alanine': 27} Link IDs: {'PTRANS': 20, 'TRANS': 412} Chain breaks: 2 Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 99 Unresolved non-hydrogen angles: 133 Unresolved non-hydrogen dihedrals: 87 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'PHE:plan': 2, 'ASP:plan': 2, 'TYR:plan': 2, 'GLN:plan1': 1, 'HIS:plan': 1, 'ASN:plan1': 2, 'TRP:plan': 1} Unresolved non-hydrogen planarities: 56 Chain: "C" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "D" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'MAN': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "E" Number of atoms: 3342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 455, 3342 Classifications: {'peptide': 455} Incomplete info: {'truncation_to_alanine': 34} Link IDs: {'PTRANS': 23, 'TRANS': 431} Unresolved chain link angles: 2 Unresolved non-hydrogen bonds: 130 Unresolved non-hydrogen angles: 167 Unresolved non-hydrogen dihedrals: 112 Unresolved non-hydrogen chiralities: 15 Planarities with less than four sites: {'ARG:plan': 1, 'GLU:plan': 1, 'PHE:plan': 2, 'ASN:plan1': 2, 'GLN:plan1': 1, 'TYR:plan': 2, 'TRP:plan': 1} Unresolved non-hydrogen planarities: 54 Chain: "F" Number of atoms: 3145 Number of conformers: 1 Conformer: "" Number of residues, atoms: 433, 3145 Classifications: {'peptide': 433} Incomplete info: {'truncation_to_alanine': 27} Link IDs: {'PTRANS': 20, 'TRANS': 412} Chain breaks: 2 Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 99 Unresolved non-hydrogen angles: 133 Unresolved non-hydrogen dihedrals: 87 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'PHE:plan': 2, 'ASP:plan': 2, 'TYR:plan': 2, 'GLN:plan1': 1, 'HIS:plan': 1, 'ASN:plan1': 2, 'TRP:plan': 1} Unresolved non-hydrogen planarities: 56 Chain: "G" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "H" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'MAN': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "I" Number of atoms: 3342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 455, 3342 Classifications: {'peptide': 455} Incomplete info: {'truncation_to_alanine': 34} Link IDs: {'PTRANS': 23, 'TRANS': 431} Unresolved chain link angles: 2 Unresolved non-hydrogen bonds: 130 Unresolved non-hydrogen angles: 167 Unresolved non-hydrogen dihedrals: 112 Unresolved non-hydrogen chiralities: 15 Planarities with less than four sites: {'ARG:plan': 1, 'GLU:plan': 1, 'PHE:plan': 2, 'ASN:plan1': 2, 'GLN:plan1': 1, 'TYR:plan': 2, 'TRP:plan': 1} Unresolved non-hydrogen planarities: 54 Chain: "J" Number of atoms: 3145 Number of conformers: 1 Conformer: "" Number of residues, atoms: 433, 3145 Classifications: {'peptide': 433} Incomplete info: {'truncation_to_alanine': 27} Link IDs: {'PTRANS': 20, 'TRANS': 412} Chain breaks: 2 Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 99 Unresolved non-hydrogen angles: 133 Unresolved non-hydrogen dihedrals: 87 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'PHE:plan': 2, 'ASP:plan': 2, 'TYR:plan': 2, 'GLN:plan1': 1, 'HIS:plan': 1, 'ASN:plan1': 2, 'TRP:plan': 1} Unresolved non-hydrogen planarities: 56 Chain: "K" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "L" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'MAN': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "M" Number of atoms: 3342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 455, 3342 Classifications: {'peptide': 455} Incomplete info: {'truncation_to_alanine': 34} Link IDs: {'PTRANS': 23, 'TRANS': 431} Unresolved chain link angles: 2 Unresolved non-hydrogen bonds: 130 Unresolved non-hydrogen angles: 167 Unresolved non-hydrogen dihedrals: 112 Unresolved non-hydrogen chiralities: 15 Planarities with less than four sites: {'ARG:plan': 1, 'GLU:plan': 1, 'PHE:plan': 2, 'ASN:plan1': 2, 'GLN:plan1': 1, 'TYR:plan': 2, 'TRP:plan': 1} Unresolved non-hydrogen planarities: 54 Chain: "N" Number of atoms: 3145 Number of conformers: 1 Conformer: "" Number of residues, atoms: 433, 3145 Classifications: {'peptide': 433} Incomplete info: {'truncation_to_alanine': 27} Link IDs: {'PTRANS': 20, 'TRANS': 412} Chain breaks: 2 Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 99 Unresolved non-hydrogen angles: 133 Unresolved non-hydrogen dihedrals: 87 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'PHE:plan': 2, 'ASP:plan': 2, 'TYR:plan': 2, 'GLN:plan1': 1, 'HIS:plan': 1, 'ASN:plan1': 2, 'TRP:plan': 1} Unresolved non-hydrogen planarities: 56 Chain: "O" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "P" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'MAN': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "Q" Number of atoms: 3342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 455, 3342 Classifications: {'peptide': 455} Incomplete info: {'truncation_to_alanine': 34} Link IDs: {'PTRANS': 23, 'TRANS': 431} Unresolved chain link angles: 2 Unresolved non-hydrogen bonds: 130 Unresolved non-hydrogen angles: 167 Unresolved non-hydrogen dihedrals: 112 Unresolved non-hydrogen chiralities: 15 Planarities with less than four sites: {'ARG:plan': 1, 'GLU:plan': 1, 'PHE:plan': 2, 'ASN:plan1': 2, 'GLN:plan1': 1, 'TYR:plan': 2, 'TRP:plan': 1} Unresolved non-hydrogen planarities: 54 Chain: "R" Number of atoms: 3145 Number of conformers: 1 Conformer: "" Number of residues, atoms: 433, 3145 Classifications: {'peptide': 433} Incomplete info: {'truncation_to_alanine': 27} Link IDs: {'PTRANS': 20, 'TRANS': 412} Chain breaks: 2 Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 99 Unresolved non-hydrogen angles: 133 Unresolved non-hydrogen dihedrals: 87 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'PHE:plan': 2, 'ASP:plan': 2, 'TYR:plan': 2, 'GLN:plan1': 1, 'HIS:plan': 1, 'ASN:plan1': 2, 'TRP:plan': 1} Unresolved non-hydrogen planarities: 56 Chain: "S" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "T" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'MAN': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "U" Number of atoms: 3342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 455, 3342 Classifications: {'peptide': 455} Incomplete info: {'truncation_to_alanine': 34} Link IDs: {'PTRANS': 23, 'TRANS': 431} Unresolved chain link angles: 2 Unresolved non-hydrogen bonds: 130 Unresolved non-hydrogen angles: 167 Unresolved non-hydrogen dihedrals: 112 Unresolved non-hydrogen chiralities: 15 Planarities with less than four sites: {'ARG:plan': 1, 'GLU:plan': 1, 'PHE:plan': 2, 'ASN:plan1': 2, 'GLN:plan1': 1, 'TYR:plan': 2, 'TRP:plan': 1} Unresolved non-hydrogen planarities: 54 Chain: "V" Number of atoms: 3145 Number of conformers: 1 Conformer: "" Number of residues, atoms: 433, 3145 Classifications: {'peptide': 433} Incomplete info: {'truncation_to_alanine': 27} Link IDs: {'PTRANS': 20, 'TRANS': 412} Chain breaks: 2 Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 99 Unresolved non-hydrogen angles: 133 Unresolved non-hydrogen dihedrals: 87 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'PHE:plan': 2, 'ASP:plan': 2, 'TYR:plan': 2, 'GLN:plan1': 1, 'HIS:plan': 1, 'ASN:plan1': 2, 'TRP:plan': 1} Unresolved non-hydrogen planarities: 56 Chain: "W" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "X" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'MAN': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Time building chain proxies: 7.31, per 1000 atoms: 0.19 Number of scatterers: 39324 At special positions: 0 Unit cell: (196.56, 201.96, 197.64, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 426 16.00 O 7662 8.00 N 6852 7.00 C 24384 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=126, symmetry=0 Simple disulfide: pdb=" SG CYS A 26 " - pdb=" SG CYS A 49 " distance=2.03 Simple disulfide: pdb=" SG CYS A 143 " - pdb=" SG CYS A 156 " distance=2.03 Simple disulfide: pdb=" SG CYS A 180 " - pdb=" SG CYS A 327 " distance=2.03 Simple disulfide: pdb=" SG CYS A 206 " - pdb=" SG CYS A 216 " distance=2.03 Simple disulfide: pdb=" SG CYS A 258 " - pdb=" SG CYS A 305 " distance=2.03 Simple disulfide: pdb=" SG CYS A 266 " - pdb=" SG CYS A 303 " distance=2.03 Simple disulfide: pdb=" SG CYS A 274 " - pdb=" SG CYS A 280 " distance=2.04 Simple disulfide: pdb=" SG CYS A 287 " - pdb=" SG CYS A 292 " distance=2.03 Simple disulfide: pdb=" SG CYS B 1 " - pdb=" SG CYS B 42 " distance=2.03 Simple disulfide: pdb=" SG CYS B 14 " - pdb=" SG CYS B 24 " distance=2.03 Simple disulfide: pdb=" SG CYS B 67 " - pdb=" SG CYS B 163 " distance=2.03 Simple disulfide: pdb=" SG CYS B 82 " - pdb=" SG CYS B 279 " distance=2.02 Simple disulfide: pdb=" SG CYS B 88 " - pdb=" SG CYS B 136 " distance=2.03 Simple disulfide: pdb=" SG CYS B 94 " - pdb=" SG CYS B 143 " distance=2.03 Simple disulfide: pdb=" SG CYS B 98 " - pdb=" SG CYS B 125 " distance=2.03 Simple disulfide: pdb=" SG CYS B 129 " - pdb=" SG CYS B 134 " distance=2.03 Simple disulfide: pdb=" SG CYS B 216 " - pdb=" SG CYS B 231 " distance=2.02 Simple disulfide: pdb=" SG CYS B 247 " - pdb=" SG CYS B 261 " distance=2.06 Simple disulfide: pdb=" SG CYS B 346 " - pdb=" SG CYS B 416 " distance=2.03 Simple disulfide: pdb=" SG CYS B 356 " - pdb=" SG CYS B 359 " distance=2.02 Simple disulfide: pdb=" SG CYS B 381 " - pdb=" SG CYS B 412 " distance=2.03 Simple disulfide: pdb=" SG CYS E 26 " - pdb=" SG CYS E 49 " distance=2.03 Simple disulfide: pdb=" SG CYS E 143 " - pdb=" SG CYS E 156 " distance=2.03 Simple disulfide: pdb=" SG CYS E 180 " - pdb=" SG CYS E 327 " distance=2.03 Simple disulfide: pdb=" SG CYS E 206 " - pdb=" SG CYS E 216 " distance=2.03 Simple disulfide: pdb=" SG CYS E 258 " - pdb=" SG CYS E 305 " distance=2.03 Simple disulfide: pdb=" SG CYS E 266 " - pdb=" SG CYS E 303 " distance=2.03 Simple disulfide: pdb=" SG CYS E 274 " - pdb=" SG CYS E 280 " distance=2.03 Simple disulfide: pdb=" SG CYS E 287 " - pdb=" SG CYS E 292 " distance=2.03 Simple disulfide: pdb=" SG CYS F 1 " - pdb=" SG CYS F 42 " distance=2.03 Simple disulfide: pdb=" SG CYS F 14 " - pdb=" SG CYS F 24 " distance=2.03 Simple disulfide: pdb=" SG CYS F 67 " - pdb=" SG CYS F 163 " distance=2.03 Simple disulfide: pdb=" SG CYS F 82 " - pdb=" SG CYS F 279 " distance=2.02 Simple disulfide: pdb=" SG CYS F 88 " - pdb=" SG CYS F 136 " distance=2.03 Simple disulfide: pdb=" SG CYS F 94 " - pdb=" SG CYS F 143 " distance=2.03 Simple disulfide: pdb=" SG CYS F 98 " - pdb=" SG CYS F 125 " distance=2.03 Simple disulfide: pdb=" SG CYS F 129 " - pdb=" SG CYS F 134 " distance=2.03 Simple disulfide: pdb=" SG CYS F 216 " - pdb=" SG CYS F 231 " distance=2.02 Simple disulfide: pdb=" SG CYS F 247 " - pdb=" SG CYS F 261 " distance=2.06 Simple disulfide: pdb=" SG CYS F 346 " - pdb=" SG CYS F 416 " distance=2.03 Simple disulfide: pdb=" SG CYS F 356 " - pdb=" SG CYS F 359 " distance=2.02 Simple disulfide: pdb=" SG CYS F 381 " - pdb=" SG CYS F 412 " distance=2.03 Simple disulfide: pdb=" SG CYS I 26 " - pdb=" SG CYS I 49 " distance=2.03 Simple disulfide: pdb=" SG CYS I 143 " - pdb=" SG CYS I 156 " distance=2.03 Simple disulfide: pdb=" SG CYS I 180 " - pdb=" SG CYS I 327 " distance=2.03 Simple disulfide: pdb=" SG CYS I 206 " - pdb=" SG CYS I 216 " distance=2.03 Simple disulfide: pdb=" SG CYS I 258 " - pdb=" SG CYS I 305 " distance=2.03 Simple disulfide: pdb=" SG CYS I 266 " - pdb=" SG CYS I 303 " distance=2.03 Simple disulfide: pdb=" SG CYS I 274 " - pdb=" SG CYS I 280 " distance=2.04 Simple disulfide: pdb=" SG CYS I 287 " - pdb=" SG CYS I 292 " distance=2.03 Simple disulfide: pdb=" SG CYS J 1 " - pdb=" SG CYS J 42 " distance=2.03 Simple disulfide: pdb=" SG CYS J 14 " - pdb=" SG CYS J 24 " distance=2.03 Simple disulfide: pdb=" SG CYS J 67 " - pdb=" SG CYS J 163 " distance=2.03 Simple disulfide: pdb=" SG CYS J 82 " - pdb=" SG CYS J 279 " distance=2.02 Simple disulfide: pdb=" SG CYS J 88 " - pdb=" SG CYS J 136 " distance=2.03 Simple disulfide: pdb=" SG CYS J 94 " - pdb=" SG CYS J 143 " distance=2.03 Simple disulfide: pdb=" SG CYS J 98 " - pdb=" SG CYS J 125 " distance=2.03 Simple disulfide: pdb=" SG CYS J 129 " - pdb=" SG CYS J 134 " distance=2.03 Simple disulfide: pdb=" SG CYS J 216 " - pdb=" SG CYS J 231 " distance=2.02 Simple disulfide: pdb=" SG CYS J 247 " - pdb=" SG CYS J 261 " distance=2.06 Simple disulfide: pdb=" SG CYS J 346 " - pdb=" SG CYS J 416 " distance=2.03 Simple disulfide: pdb=" SG CYS J 356 " - pdb=" SG CYS J 359 " distance=2.02 Simple disulfide: pdb=" SG CYS J 381 " - pdb=" SG CYS J 412 " distance=2.03 Simple disulfide: pdb=" SG CYS M 26 " - pdb=" SG CYS M 49 " distance=2.03 Simple disulfide: pdb=" SG CYS M 143 " - pdb=" SG CYS M 156 " distance=2.03 Simple disulfide: pdb=" SG CYS M 180 " - pdb=" SG CYS M 327 " distance=2.03 Simple disulfide: pdb=" SG CYS M 206 " - pdb=" SG CYS M 216 " distance=2.03 Simple disulfide: pdb=" SG CYS M 258 " - pdb=" SG CYS M 305 " distance=2.03 Simple disulfide: pdb=" SG CYS M 266 " - pdb=" SG CYS M 303 " distance=2.03 Simple disulfide: pdb=" SG CYS M 274 " - pdb=" SG CYS M 280 " distance=2.04 Simple disulfide: pdb=" SG CYS M 287 " - pdb=" SG CYS M 292 " distance=2.03 Simple disulfide: pdb=" SG CYS N 1 " - pdb=" SG CYS N 42 " distance=2.03 Simple disulfide: pdb=" SG CYS N 14 " - pdb=" SG CYS N 24 " distance=2.03 Simple disulfide: pdb=" SG CYS N 67 " - pdb=" SG CYS N 163 " distance=2.03 Simple disulfide: pdb=" SG CYS N 82 " - pdb=" SG CYS N 279 " distance=2.02 Simple disulfide: pdb=" SG CYS N 88 " - pdb=" SG CYS N 136 " distance=2.03 Simple disulfide: pdb=" SG CYS N 94 " - pdb=" SG CYS N 143 " distance=2.03 Simple disulfide: pdb=" SG CYS N 98 " - pdb=" SG CYS N 125 " distance=2.03 Simple disulfide: pdb=" SG CYS N 129 " - pdb=" SG CYS N 134 " distance=2.03 Simple disulfide: pdb=" SG CYS N 216 " - pdb=" SG CYS N 231 " distance=2.02 Simple disulfide: pdb=" SG CYS N 247 " - pdb=" SG CYS N 261 " distance=2.06 Simple disulfide: pdb=" SG CYS N 346 " - pdb=" SG CYS N 416 " distance=2.03 Simple disulfide: pdb=" SG CYS N 356 " - pdb=" SG CYS N 359 " distance=2.02 Simple disulfide: pdb=" SG CYS N 381 " - pdb=" SG CYS N 412 " distance=2.03 Simple disulfide: pdb=" SG CYS Q 26 " - pdb=" SG CYS Q 49 " distance=2.03 Simple disulfide: pdb=" SG CYS Q 143 " - pdb=" SG CYS Q 156 " distance=2.03 Simple disulfide: pdb=" SG CYS Q 180 " - pdb=" SG CYS Q 327 " distance=2.03 Simple disulfide: pdb=" SG CYS Q 206 " - pdb=" SG CYS Q 216 " distance=2.03 Simple disulfide: pdb=" SG CYS Q 258 " - pdb=" SG CYS Q 305 " distance=2.03 Simple disulfide: pdb=" SG CYS Q 266 " - pdb=" SG CYS Q 303 " distance=2.03 Simple disulfide: pdb=" SG CYS Q 274 " - pdb=" SG CYS Q 280 " distance=2.04 Simple disulfide: pdb=" SG CYS Q 287 " - pdb=" SG CYS Q 292 " distance=2.03 Simple disulfide: pdb=" SG CYS R 1 " - pdb=" SG CYS R 42 " distance=2.03 Simple disulfide: pdb=" SG CYS R 14 " - pdb=" SG CYS R 24 " distance=2.03 Simple disulfide: pdb=" SG CYS R 67 " - pdb=" SG CYS R 163 " distance=2.03 Simple disulfide: pdb=" SG CYS R 82 " - pdb=" SG CYS R 279 " distance=2.02 Simple disulfide: pdb=" SG CYS R 88 " - pdb=" SG CYS R 136 " distance=2.03 Simple disulfide: pdb=" SG CYS R 94 " - pdb=" SG CYS R 143 " distance=2.03 Simple disulfide: pdb=" SG CYS R 98 " - pdb=" SG CYS R 125 " distance=2.03 Simple disulfide: pdb=" SG CYS R 129 " - pdb=" SG CYS R 134 " distance=2.03 Simple disulfide: pdb=" SG CYS R 216 " - pdb=" SG CYS R 231 " distance=2.02 Simple disulfide: pdb=" SG CYS R 247 " - pdb=" SG CYS R 261 " distance=2.06 Simple disulfide: pdb=" SG CYS R 346 " - pdb=" SG CYS R 416 " distance=2.03 Simple disulfide: pdb=" SG CYS R 356 " - pdb=" SG CYS R 359 " distance=2.02 Simple disulfide: pdb=" SG CYS R 381 " - pdb=" SG CYS R 412 " distance=2.03 Simple disulfide: pdb=" SG CYS U 26 " - pdb=" SG CYS U 49 " distance=2.03 Simple disulfide: pdb=" SG CYS U 143 " - pdb=" SG CYS U 156 " distance=2.03 Simple disulfide: pdb=" SG CYS U 180 " - pdb=" SG CYS U 327 " distance=2.03 Simple disulfide: pdb=" SG CYS U 206 " - pdb=" SG CYS U 216 " distance=2.03 Simple disulfide: pdb=" SG CYS U 258 " - pdb=" SG CYS U 305 " distance=2.03 Simple disulfide: pdb=" SG CYS U 266 " - pdb=" SG CYS U 303 " distance=2.03 Simple disulfide: pdb=" SG CYS U 274 " - pdb=" SG CYS U 280 " distance=2.04 Simple disulfide: pdb=" SG CYS U 287 " - pdb=" SG CYS U 292 " distance=2.03 Simple disulfide: pdb=" SG CYS V 1 " - pdb=" SG CYS V 42 " distance=2.03 Simple disulfide: pdb=" SG CYS V 14 " - pdb=" SG CYS V 24 " distance=2.03 Simple disulfide: pdb=" SG CYS V 67 " - pdb=" SG CYS V 163 " distance=2.03 Simple disulfide: pdb=" SG CYS V 82 " - pdb=" SG CYS V 279 " distance=2.02 Simple disulfide: pdb=" SG CYS V 88 " - pdb=" SG CYS V 136 " distance=2.03 Simple disulfide: pdb=" SG CYS V 94 " - pdb=" SG CYS V 143 " distance=2.03 Simple disulfide: pdb=" SG CYS V 98 " - pdb=" SG CYS V 125 " distance=2.03 Simple disulfide: pdb=" SG CYS V 129 " - pdb=" SG CYS V 134 " distance=2.03 Simple disulfide: pdb=" SG CYS V 216 " - pdb=" SG CYS V 231 " distance=2.02 Simple disulfide: pdb=" SG CYS V 247 " - pdb=" SG CYS V 261 " distance=2.06 Simple disulfide: pdb=" SG CYS V 346 " - pdb=" SG CYS V 416 " distance=2.03 Simple disulfide: pdb=" SG CYS V 356 " - pdb=" SG CYS V 359 " distance=2.02 Simple disulfide: pdb=" SG CYS V 381 " - pdb=" SG CYS V 412 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 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=25, symmetry=0 Links applied ALPHA1-4 " NAG D 2 " - " MAN D 3 " " NAG H 2 " - " MAN H 3 " " NAG L 2 " - " MAN L 3 " " NAG P 2 " - " MAN P 3 " " NAG T 2 " - " MAN T 3 " " NAG X 2 " - " MAN X 3 " BETA1-4 " NAG C 1 " - " NAG C 2 " " NAG D 1 " - " NAG D 2 " " NAG G 1 " - " NAG G 2 " " NAG H 1 " - " NAG H 2 " " NAG K 1 " - " NAG K 2 " " NAG L 1 " - " NAG L 2 " " NAG O 1 " - " NAG O 2 " " NAG P 1 " - " NAG P 2 " " NAG S 1 " - " NAG S 2 " " NAG T 1 " - " NAG T 2 " " NAG W 1 " - " NAG W 2 " " NAG X 1 " - " NAG X 2 " NAG-ASN " NAG D 1 " - " ASN A 63 " " NAG H 1 " - " ASN E 63 " " NAG L 1 " - " ASN I 63 " " NAG P 1 " - " ASN M 63 " " NAG T 1 " - " ASN Q 63 " " NAG X 1 " - " ASN U 63 " TRANS " LEU A 155 " - " GLU E 297 " " ALA E 298 " - " GLU A 154 " " SER E 299 " - " LEU A 155 " " ALA M 298 " - " GLU I 154 " " LEU Q 155 " - " GLU U 297 " " ALA U 298 " - " GLU Q 154 " Number of additional bonds: simple=25, symmetry=0 Coordination: Other bonds: Time building additional restraints: 3.45 Conformation dependent library (CDL) restraints added in 1.5 seconds Enol-peptide restraints added in 953.7 nanoseconds 10560 Ramachandran restraints generated. 5280 Oldfield, 0 Emsley, 5280 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 9624 Finding SS restraints... Secondary structure from input PDB file: 78 helices and 96 sheets defined 13.6% alpha, 13.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.24 Creating SS restraints... Processing helix chain 'A' and resid 43 through 53 removed outlier: 3.986A pdb=" N LYS A 47 " --> pdb=" O GLY A 43 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N ILE A 48 " --> pdb=" O TYR A 44 " (cutoff:3.500A) removed outlier: 4.996A pdb=" N CYS A 49 " --> pdb=" O SER A 45 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLN A 50 " --> pdb=" O GLU A 46 " (cutoff:3.500A) Processing helix chain 'A' and resid 54 through 64 removed outlier: 3.858A pdb=" N SER A 58 " --> pdb=" O LEU A 54 " (cutoff:3.500A) Processing helix chain 'A' and resid 87 through 92 Processing helix chain 'A' and resid 97 through 102 removed outlier: 3.583A pdb=" N ASP A 102 " --> pdb=" O CYS A 99 " (cutoff:3.500A) Processing helix chain 'A' and resid 160 through 163 Processing helix chain 'A' and resid 187 through 202 removed outlier: 3.521A pdb=" N PHE A 202 " --> pdb=" O SER A 198 " (cutoff:3.500A) Processing helix chain 'A' and resid 267 through 274 Processing helix chain 'A' and resid 451 through 457 removed outlier: 3.981A pdb=" N PHE A 455 " --> pdb=" O LYS A 451 " (cutoff:3.500A) Processing helix chain 'A' and resid 460 through 476 removed outlier: 3.534A pdb=" N TYR A 464 " --> pdb=" O ILE A 460 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N LEU A 467 " --> pdb=" O GLY A 463 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LEU A 470 " --> pdb=" O GLY A 466 " (cutoff:3.500A) Processing helix chain 'B' and resid 249 through 253 Processing helix chain 'B' and resid 438 through 448 removed outlier: 3.982A pdb=" N TYR B 442 " --> pdb=" O VAL B 438 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N MET B 443 " --> pdb=" O ASP B 439 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N SER B 448 " --> pdb=" O GLN B 444 " (cutoff:3.500A) Processing helix chain 'B' and resid 450 through 456 removed outlier: 3.965A pdb=" N ASN B 455 " --> pdb=" O PRO B 451 " (cutoff:3.500A) Processing helix chain 'B' and resid 456 through 467 removed outlier: 3.569A pdb=" N THR B 460 " --> pdb=" O ILE B 456 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N ASN B 464 " --> pdb=" O THR B 460 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N PHE B 467 " --> pdb=" O LEU B 463 " (cutoff:3.500A) Processing helix chain 'E' and resid 43 through 53 removed outlier: 3.987A pdb=" N LYS E 47 " --> pdb=" O GLY E 43 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N ILE E 48 " --> pdb=" O TYR E 44 " (cutoff:3.500A) removed outlier: 4.996A pdb=" N CYS E 49 " --> pdb=" O SER E 45 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLN E 50 " --> pdb=" O GLU E 46 " (cutoff:3.500A) Processing helix chain 'E' and resid 54 through 64 removed outlier: 3.858A pdb=" N SER E 58 " --> pdb=" O LEU E 54 " (cutoff:3.500A) Processing helix chain 'E' and resid 87 through 92 Processing helix chain 'E' and resid 97 through 102 removed outlier: 3.582A pdb=" N ASP E 102 " --> pdb=" O CYS E 99 " (cutoff:3.500A) Processing helix chain 'E' and resid 160 through 163 Processing helix chain 'E' and resid 187 through 202 removed outlier: 3.521A pdb=" N PHE E 202 " --> pdb=" O SER E 198 " (cutoff:3.500A) Processing helix chain 'E' and resid 267 through 274 Processing helix chain 'E' and resid 451 through 457 removed outlier: 3.980A pdb=" N PHE E 455 " --> pdb=" O LYS E 451 " (cutoff:3.500A) Processing helix chain 'E' and resid 460 through 476 removed outlier: 3.534A pdb=" N TYR E 464 " --> pdb=" O ILE E 460 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N LEU E 467 " --> pdb=" O GLY E 463 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N LEU E 470 " --> pdb=" O GLY E 466 " (cutoff:3.500A) Processing helix chain 'F' and resid 249 through 253 Processing helix chain 'F' and resid 438 through 448 removed outlier: 3.982A pdb=" N TYR F 442 " --> pdb=" O VAL F 438 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N MET F 443 " --> pdb=" O ASP F 439 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N SER F 448 " --> pdb=" O GLN F 444 " (cutoff:3.500A) Processing helix chain 'F' and resid 450 through 456 removed outlier: 3.965A pdb=" N ASN F 455 " --> pdb=" O PRO F 451 " (cutoff:3.500A) Processing helix chain 'F' and resid 456 through 467 removed outlier: 3.569A pdb=" N THR F 460 " --> pdb=" O ILE F 456 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N ASN F 464 " --> pdb=" O THR F 460 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N PHE F 467 " --> pdb=" O LEU F 463 " (cutoff:3.500A) Processing helix chain 'I' and resid 43 through 53 removed outlier: 3.986A pdb=" N LYS I 47 " --> pdb=" O GLY I 43 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N ILE I 48 " --> pdb=" O TYR I 44 " (cutoff:3.500A) removed outlier: 4.995A pdb=" N CYS I 49 " --> pdb=" O SER I 45 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLN I 50 " --> pdb=" O GLU I 46 " (cutoff:3.500A) Processing helix chain 'I' and resid 54 through 64 removed outlier: 3.858A pdb=" N SER I 58 " --> pdb=" O LEU I 54 " (cutoff:3.500A) Processing helix chain 'I' and resid 87 through 92 Processing helix chain 'I' and resid 97 through 102 removed outlier: 3.583A pdb=" N ASP I 102 " --> pdb=" O CYS I 99 " (cutoff:3.500A) Processing helix chain 'I' and resid 160 through 163 Processing helix chain 'I' and resid 187 through 202 removed outlier: 3.521A pdb=" N PHE I 202 " --> pdb=" O SER I 198 " (cutoff:3.500A) Processing helix chain 'I' and resid 267 through 274 Processing helix chain 'I' and resid 451 through 457 removed outlier: 3.981A pdb=" N PHE I 455 " --> pdb=" O LYS I 451 " (cutoff:3.500A) Processing helix chain 'I' and resid 460 through 476 removed outlier: 3.533A pdb=" N TYR I 464 " --> pdb=" O ILE I 460 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N LEU I 467 " --> pdb=" O GLY I 463 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N LEU I 470 " --> pdb=" O GLY I 466 " (cutoff:3.500A) Processing helix chain 'J' and resid 249 through 253 Processing helix chain 'J' and resid 438 through 448 removed outlier: 3.982A pdb=" N TYR J 442 " --> pdb=" O VAL J 438 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N MET J 443 " --> pdb=" O ASP J 439 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N SER J 448 " --> pdb=" O GLN J 444 " (cutoff:3.500A) Processing helix chain 'J' and resid 450 through 456 removed outlier: 3.965A pdb=" N ASN J 455 " --> pdb=" O PRO J 451 " (cutoff:3.500A) Processing helix chain 'J' and resid 456 through 467 removed outlier: 3.568A pdb=" N THR J 460 " --> pdb=" O ILE J 456 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N ASN J 464 " --> pdb=" O THR J 460 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N PHE J 467 " --> pdb=" O LEU J 463 " (cutoff:3.500A) Processing helix chain 'M' and resid 43 through 53 removed outlier: 3.987A pdb=" N LYS M 47 " --> pdb=" O GLY M 43 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N ILE M 48 " --> pdb=" O TYR M 44 " (cutoff:3.500A) removed outlier: 4.996A pdb=" N CYS M 49 " --> pdb=" O SER M 45 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLN M 50 " --> pdb=" O GLU M 46 " (cutoff:3.500A) Processing helix chain 'M' and resid 54 through 64 removed outlier: 3.857A pdb=" N SER M 58 " --> pdb=" O LEU M 54 " (cutoff:3.500A) Processing helix chain 'M' and resid 87 through 92 Processing helix chain 'M' and resid 97 through 102 removed outlier: 3.583A pdb=" N ASP M 102 " --> pdb=" O CYS M 99 " (cutoff:3.500A) Processing helix chain 'M' and resid 160 through 163 Processing helix chain 'M' and resid 187 through 202 removed outlier: 3.521A pdb=" N PHE M 202 " --> pdb=" O SER M 198 " (cutoff:3.500A) Processing helix chain 'M' and resid 267 through 274 Processing helix chain 'M' and resid 451 through 457 removed outlier: 3.980A pdb=" N PHE M 455 " --> pdb=" O LYS M 451 " (cutoff:3.500A) Processing helix chain 'M' and resid 460 through 476 removed outlier: 3.535A pdb=" N TYR M 464 " --> pdb=" O ILE M 460 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N LEU M 467 " --> pdb=" O GLY M 463 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LEU M 470 " --> pdb=" O GLY M 466 " (cutoff:3.500A) Processing helix chain 'N' and resid 249 through 253 Processing helix chain 'N' and resid 438 through 448 removed outlier: 3.982A pdb=" N TYR N 442 " --> pdb=" O VAL N 438 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N MET N 443 " --> pdb=" O ASP N 439 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N SER N 448 " --> pdb=" O GLN N 444 " (cutoff:3.500A) Processing helix chain 'N' and resid 450 through 456 removed outlier: 3.965A pdb=" N ASN N 455 " --> pdb=" O PRO N 451 " (cutoff:3.500A) Processing helix chain 'N' and resid 456 through 467 removed outlier: 3.568A pdb=" N THR N 460 " --> pdb=" O ILE N 456 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N ASN N 464 " --> pdb=" O THR N 460 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N PHE N 467 " --> pdb=" O LEU N 463 " (cutoff:3.500A) Processing helix chain 'Q' and resid 43 through 53 removed outlier: 3.987A pdb=" N LYS Q 47 " --> pdb=" O GLY Q 43 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N ILE Q 48 " --> pdb=" O TYR Q 44 " (cutoff:3.500A) removed outlier: 4.995A pdb=" N CYS Q 49 " --> pdb=" O SER Q 45 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLN Q 50 " --> pdb=" O GLU Q 46 " (cutoff:3.500A) Processing helix chain 'Q' and resid 54 through 64 removed outlier: 3.858A pdb=" N SER Q 58 " --> pdb=" O LEU Q 54 " (cutoff:3.500A) Processing helix chain 'Q' and resid 87 through 92 Processing helix chain 'Q' and resid 97 through 102 removed outlier: 3.583A pdb=" N ASP Q 102 " --> pdb=" O CYS Q 99 " (cutoff:3.500A) Processing helix chain 'Q' and resid 160 through 163 Processing helix chain 'Q' and resid 187 through 202 removed outlier: 3.521A pdb=" N PHE Q 202 " --> pdb=" O SER Q 198 " (cutoff:3.500A) Processing helix chain 'Q' and resid 267 through 274 Processing helix chain 'Q' and resid 451 through 457 removed outlier: 3.981A pdb=" N PHE Q 455 " --> pdb=" O LYS Q 451 " (cutoff:3.500A) Processing helix chain 'Q' and resid 460 through 476 removed outlier: 3.534A pdb=" N TYR Q 464 " --> pdb=" O ILE Q 460 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N LEU Q 467 " --> pdb=" O GLY Q 463 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N LEU Q 470 " --> pdb=" O GLY Q 466 " (cutoff:3.500A) Processing helix chain 'R' and resid 249 through 253 Processing helix chain 'R' and resid 438 through 448 removed outlier: 3.983A pdb=" N TYR R 442 " --> pdb=" O VAL R 438 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N MET R 443 " --> pdb=" O ASP R 439 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N SER R 448 " --> pdb=" O GLN R 444 " (cutoff:3.500A) Processing helix chain 'R' and resid 450 through 456 removed outlier: 3.965A pdb=" N ASN R 455 " --> pdb=" O PRO R 451 " (cutoff:3.500A) Processing helix chain 'R' and resid 456 through 467 removed outlier: 3.569A pdb=" N THR R 460 " --> pdb=" O ILE R 456 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N ASN R 464 " --> pdb=" O THR R 460 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N PHE R 467 " --> pdb=" O LEU R 463 " (cutoff:3.500A) Processing helix chain 'U' and resid 43 through 53 removed outlier: 3.986A pdb=" N LYS U 47 " --> pdb=" O GLY U 43 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N ILE U 48 " --> pdb=" O TYR U 44 " (cutoff:3.500A) removed outlier: 4.996A pdb=" N CYS U 49 " --> pdb=" O SER U 45 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLN U 50 " --> pdb=" O GLU U 46 " (cutoff:3.500A) Processing helix chain 'U' and resid 54 through 64 removed outlier: 3.858A pdb=" N SER U 58 " --> pdb=" O LEU U 54 " (cutoff:3.500A) Processing helix chain 'U' and resid 87 through 92 Processing helix chain 'U' and resid 97 through 102 removed outlier: 3.584A pdb=" N ASP U 102 " --> pdb=" O CYS U 99 " (cutoff:3.500A) Processing helix chain 'U' and resid 160 through 163 Processing helix chain 'U' and resid 187 through 202 removed outlier: 3.520A pdb=" N PHE U 202 " --> pdb=" O SER U 198 " (cutoff:3.500A) Processing helix chain 'U' and resid 267 through 274 Processing helix chain 'U' and resid 451 through 457 removed outlier: 3.981A pdb=" N PHE U 455 " --> pdb=" O LYS U 451 " (cutoff:3.500A) Processing helix chain 'U' and resid 460 through 476 removed outlier: 3.534A pdb=" N TYR U 464 " --> pdb=" O ILE U 460 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N LEU U 467 " --> pdb=" O GLY U 463 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N LEU U 470 " --> pdb=" O GLY U 466 " (cutoff:3.500A) Processing helix chain 'V' and resid 249 through 253 Processing helix chain 'V' and resid 438 through 448 removed outlier: 3.981A pdb=" N TYR V 442 " --> pdb=" O VAL V 438 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N MET V 443 " --> pdb=" O ASP V 439 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N SER V 448 " --> pdb=" O GLN V 444 " (cutoff:3.500A) Processing helix chain 'V' and resid 450 through 456 removed outlier: 3.965A pdb=" N ASN V 455 " --> pdb=" O PRO V 451 " (cutoff:3.500A) Processing helix chain 'V' and resid 456 through 467 removed outlier: 3.569A pdb=" N THR V 460 " --> pdb=" O ILE V 456 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N ASN V 464 " --> pdb=" O THR V 460 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N PHE V 467 " --> pdb=" O LEU V 463 " (cutoff:3.500A) Processing sheet with id=1, first strand: chain 'A' and resid 109 through 110 removed outlier: 3.665A pdb=" N TRP A 141 " --> pdb=" O PHE A 130 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N PHE A 130 " --> pdb=" O TRP A 141 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N LEU A 129 " --> pdb=" O LEU A 173 " (cutoff:3.500A) Processing sheet with id=2, first strand: chain 'A' and resid 147 through 148 Processing sheet with id=3, first strand: chain 'A' and resid 177 through 180 removed outlier: 3.886A pdb=" N CYS A 327 " --> pdb=" O ASP A 231 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N SER A 331 " --> pdb=" O VAL A 227 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N VAL A 227 " --> pdb=" O SER A 331 " (cutoff:3.500A) removed outlier: 4.528A pdb=" N ALA A 228 " --> pdb=" O MET A 240 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N MET A 240 " --> pdb=" O ALA A 228 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ILE A 238 " --> pdb=" O MET A 230 " (cutoff:3.500A) Processing sheet with id=4, first strand: chain 'A' and resid 207 through 208 Processing sheet with id=5, first strand: chain 'A' and resid 244 through 248 Processing sheet with id=6, first strand: chain 'A' and resid 257 through 259 removed outlier: 3.644A pdb=" N TYR A 259 " --> pdb=" O ARG A 304 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ARG A 304 " --> pdb=" O TYR A 259 " (cutoff:3.500A) Processing sheet with id=7, first strand: chain 'A' and resid 352 through 353 Processing sheet with id=8, first strand: chain 'B' and resid 28 through 29 removed outlier: 3.792A pdb=" N GLY B 28 " --> pdb=" O ARG B 325 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N THR B 322 " --> pdb=" O TYR B 202 " (cutoff:3.500A) Processing sheet with id=9, first strand: chain 'B' and resid 40 through 41 removed outlier: 6.382A pdb=" N VAL B 171 " --> pdb=" O LYS B 61 " (cutoff:3.500A) removed outlier: 4.795A pdb=" N ILE B 63 " --> pdb=" O SER B 169 " (cutoff:3.500A) removed outlier: 7.055A pdb=" N SER B 169 " --> pdb=" O ILE B 63 " (cutoff:3.500A) removed outlier: 5.155A pdb=" N LEU B 65 " --> pdb=" O VAL B 167 " (cutoff:3.500A) removed outlier: 6.095A pdb=" N VAL B 167 " --> pdb=" O LEU B 65 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N ILE B 172 " --> pdb=" O PHE B 184 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N PHE B 184 " --> pdb=" O ILE B 172 " (cutoff:3.500A) Processing sheet with id=10, first strand: chain 'B' and resid 73 through 75 removed outlier: 3.546A pdb=" N TRP B 158 " --> pdb=" O VAL B 75 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N GLU B 219 " --> pdb=" O LYS B 159 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ALA B 229 " --> pdb=" O CYS B 216 " (cutoff:3.500A) Processing sheet with id=11, first strand: chain 'B' and resid 79 through 81 Processing sheet with id=12, first strand: chain 'B' and resid 84 through 85 Processing sheet with id=13, first strand: chain 'B' and resid 268 through 271 Processing sheet with id=14, first strand: chain 'B' and resid 346 through 347 removed outlier: 3.541A pdb=" N THR B 347 " --> pdb=" O HIS B 370 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N HIS B 370 " --> pdb=" O THR B 347 " (cutoff:3.500A) removed outlier: 7.328A pdb=" N SER B 366 " --> pdb=" O THR B 351 " (cutoff:3.500A) Processing sheet with id=15, first strand: chain 'B' and resid 346 through 347 removed outlier: 3.541A pdb=" N THR B 347 " --> pdb=" O HIS B 370 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N HIS B 370 " --> pdb=" O THR B 347 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N ILE B 367 " --> pdb=" O VAL B 399 " (cutoff:3.500A) Processing sheet with id=16, first strand: chain 'B' and resid 375 through 376 removed outlier: 3.857A pdb=" N SER B 375 " --> pdb=" O GLU B 392 " (cutoff:3.500A) Processing sheet with id=17, first strand: chain 'E' and resid 109 through 110 removed outlier: 3.665A pdb=" N TRP E 141 " --> pdb=" O PHE E 130 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N PHE E 130 " --> pdb=" O TRP E 141 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N LEU E 129 " --> pdb=" O LEU E 173 " (cutoff:3.500A) Processing sheet with id=18, first strand: chain 'E' and resid 147 through 148 Processing sheet with id=19, first strand: chain 'E' and resid 177 through 180 removed outlier: 3.886A pdb=" N CYS E 327 " --> pdb=" O ASP E 231 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N SER E 331 " --> pdb=" O VAL E 227 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N VAL E 227 " --> pdb=" O SER E 331 " (cutoff:3.500A) removed outlier: 4.528A pdb=" N ALA E 228 " --> pdb=" O MET E 240 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N MET E 240 " --> pdb=" O ALA E 228 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ILE E 238 " --> pdb=" O MET E 230 " (cutoff:3.500A) Processing sheet with id=20, first strand: chain 'E' and resid 207 through 208 Processing sheet with id=21, first strand: chain 'E' and resid 244 through 248 Processing sheet with id=22, first strand: chain 'E' and resid 257 through 259 removed outlier: 3.645A pdb=" N TYR E 259 " --> pdb=" O ARG E 304 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ARG E 304 " --> pdb=" O TYR E 259 " (cutoff:3.500A) Processing sheet with id=23, first strand: chain 'E' and resid 352 through 353 Processing sheet with id=24, first strand: chain 'F' and resid 28 through 29 removed outlier: 3.793A pdb=" N GLY F 28 " --> pdb=" O ARG F 325 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N THR F 322 " --> pdb=" O TYR F 202 " (cutoff:3.500A) Processing sheet with id=25, first strand: chain 'F' and resid 40 through 41 removed outlier: 6.382A pdb=" N VAL F 171 " --> pdb=" O LYS F 61 " (cutoff:3.500A) removed outlier: 4.795A pdb=" N ILE F 63 " --> pdb=" O SER F 169 " (cutoff:3.500A) removed outlier: 7.056A pdb=" N SER F 169 " --> pdb=" O ILE F 63 " (cutoff:3.500A) removed outlier: 5.155A pdb=" N LEU F 65 " --> pdb=" O VAL F 167 " (cutoff:3.500A) removed outlier: 6.094A pdb=" N VAL F 167 " --> pdb=" O LEU F 65 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N ILE F 172 " --> pdb=" O PHE F 184 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N PHE F 184 " --> pdb=" O ILE F 172 " (cutoff:3.500A) Processing sheet with id=26, first strand: chain 'F' and resid 73 through 75 removed outlier: 3.546A pdb=" N TRP F 158 " --> pdb=" O VAL F 75 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N GLU F 219 " --> pdb=" O LYS F 159 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ALA F 229 " --> pdb=" O CYS F 216 " (cutoff:3.500A) Processing sheet with id=27, first strand: chain 'F' and resid 79 through 81 Processing sheet with id=28, first strand: chain 'F' and resid 84 through 85 Processing sheet with id=29, first strand: chain 'F' and resid 268 through 271 Processing sheet with id=30, first strand: chain 'F' and resid 346 through 347 removed outlier: 3.542A pdb=" N THR F 347 " --> pdb=" O HIS F 370 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N HIS F 370 " --> pdb=" O THR F 347 " (cutoff:3.500A) removed outlier: 7.328A pdb=" N SER F 366 " --> pdb=" O THR F 351 " (cutoff:3.500A) Processing sheet with id=31, first strand: chain 'F' and resid 346 through 347 removed outlier: 3.542A pdb=" N THR F 347 " --> pdb=" O HIS F 370 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N HIS F 370 " --> pdb=" O THR F 347 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N ILE F 367 " --> pdb=" O VAL F 399 " (cutoff:3.500A) Processing sheet with id=32, first strand: chain 'F' and resid 375 through 376 removed outlier: 3.858A pdb=" N SER F 375 " --> pdb=" O GLU F 392 " (cutoff:3.500A) Processing sheet with id=33, first strand: chain 'I' and resid 109 through 110 removed outlier: 3.665A pdb=" N TRP I 141 " --> pdb=" O PHE I 130 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N PHE I 130 " --> pdb=" O TRP I 141 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N LEU I 129 " --> pdb=" O LEU I 173 " (cutoff:3.500A) Processing sheet with id=34, first strand: chain 'I' and resid 147 through 148 Processing sheet with id=35, first strand: chain 'I' and resid 177 through 180 removed outlier: 3.885A pdb=" N CYS I 327 " --> pdb=" O ASP I 231 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N SER I 331 " --> pdb=" O VAL I 227 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N VAL I 227 " --> pdb=" O SER I 331 " (cutoff:3.500A) removed outlier: 4.528A pdb=" N ALA I 228 " --> pdb=" O MET I 240 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N MET I 240 " --> pdb=" O ALA I 228 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ILE I 238 " --> pdb=" O MET I 230 " (cutoff:3.500A) Processing sheet with id=36, first strand: chain 'I' and resid 207 through 208 Processing sheet with id=37, first strand: chain 'I' and resid 244 through 248 Processing sheet with id=38, first strand: chain 'I' and resid 257 through 259 removed outlier: 3.644A pdb=" N TYR I 259 " --> pdb=" O ARG I 304 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ARG I 304 " --> pdb=" O TYR I 259 " (cutoff:3.500A) Processing sheet with id=39, first strand: chain 'I' and resid 352 through 353 Processing sheet with id=40, first strand: chain 'J' and resid 28 through 29 removed outlier: 3.793A pdb=" N GLY J 28 " --> pdb=" O ARG J 325 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N THR J 322 " --> pdb=" O TYR J 202 " (cutoff:3.500A) Processing sheet with id=41, first strand: chain 'J' and resid 40 through 41 removed outlier: 6.382A pdb=" N VAL J 171 " --> pdb=" O LYS J 61 " (cutoff:3.500A) removed outlier: 4.795A pdb=" N ILE J 63 " --> pdb=" O SER J 169 " (cutoff:3.500A) removed outlier: 7.054A pdb=" N SER J 169 " --> pdb=" O ILE J 63 " (cutoff:3.500A) removed outlier: 5.155A pdb=" N LEU J 65 " --> pdb=" O VAL J 167 " (cutoff:3.500A) removed outlier: 6.094A pdb=" N VAL J 167 " --> pdb=" O LEU J 65 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N ILE J 172 " --> pdb=" O PHE J 184 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N PHE J 184 " --> pdb=" O ILE J 172 " (cutoff:3.500A) Processing sheet with id=42, first strand: chain 'J' and resid 73 through 75 removed outlier: 3.545A pdb=" N TRP J 158 " --> pdb=" O VAL J 75 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N GLU J 219 " --> pdb=" O LYS J 159 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ALA J 229 " --> pdb=" O CYS J 216 " (cutoff:3.500A) Processing sheet with id=43, first strand: chain 'J' and resid 79 through 81 Processing sheet with id=44, first strand: chain 'J' and resid 84 through 85 Processing sheet with id=45, first strand: chain 'J' and resid 268 through 271 Processing sheet with id=46, first strand: chain 'J' and resid 346 through 347 removed outlier: 3.541A pdb=" N THR J 347 " --> pdb=" O HIS J 370 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N HIS J 370 " --> pdb=" O THR J 347 " (cutoff:3.500A) removed outlier: 7.329A pdb=" N SER J 366 " --> pdb=" O THR J 351 " (cutoff:3.500A) Processing sheet with id=47, first strand: chain 'J' and resid 346 through 347 removed outlier: 3.541A pdb=" N THR J 347 " --> pdb=" O HIS J 370 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N HIS J 370 " --> pdb=" O THR J 347 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N ILE J 367 " --> pdb=" O VAL J 399 " (cutoff:3.500A) Processing sheet with id=48, first strand: chain 'J' and resid 375 through 376 removed outlier: 3.857A pdb=" N SER J 375 " --> pdb=" O GLU J 392 " (cutoff:3.500A) Processing sheet with id=49, first strand: chain 'M' and resid 109 through 110 removed outlier: 3.665A pdb=" N TRP M 141 " --> pdb=" O PHE M 130 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N PHE M 130 " --> pdb=" O TRP M 141 " (cutoff:3.500A) removed outlier: 6.544A pdb=" N LEU M 129 " --> pdb=" O LEU M 173 " (cutoff:3.500A) Processing sheet with id=50, first strand: chain 'M' and resid 147 through 148 Processing sheet with id=51, first strand: chain 'M' and resid 177 through 180 removed outlier: 3.886A pdb=" N CYS M 327 " --> pdb=" O ASP M 231 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N SER M 331 " --> pdb=" O VAL M 227 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N VAL M 227 " --> pdb=" O SER M 331 " (cutoff:3.500A) removed outlier: 4.528A pdb=" N ALA M 228 " --> pdb=" O MET M 240 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N MET M 240 " --> pdb=" O ALA M 228 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ILE M 238 " --> pdb=" O MET M 230 " (cutoff:3.500A) Processing sheet with id=52, first strand: chain 'M' and resid 207 through 208 Processing sheet with id=53, first strand: chain 'M' and resid 244 through 248 Processing sheet with id=54, first strand: chain 'M' and resid 257 through 259 removed outlier: 3.644A pdb=" N TYR M 259 " --> pdb=" O ARG M 304 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ARG M 304 " --> pdb=" O TYR M 259 " (cutoff:3.500A) Processing sheet with id=55, first strand: chain 'M' and resid 352 through 353 Processing sheet with id=56, first strand: chain 'N' and resid 28 through 29 removed outlier: 3.793A pdb=" N GLY N 28 " --> pdb=" O ARG N 325 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N THR N 322 " --> pdb=" O TYR N 202 " (cutoff:3.500A) Processing sheet with id=57, first strand: chain 'N' and resid 40 through 41 removed outlier: 6.382A pdb=" N VAL N 171 " --> pdb=" O LYS N 61 " (cutoff:3.500A) removed outlier: 4.795A pdb=" N ILE N 63 " --> pdb=" O SER N 169 " (cutoff:3.500A) removed outlier: 7.055A pdb=" N SER N 169 " --> pdb=" O ILE N 63 " (cutoff:3.500A) removed outlier: 5.155A pdb=" N LEU N 65 " --> pdb=" O VAL N 167 " (cutoff:3.500A) removed outlier: 6.094A pdb=" N VAL N 167 " --> pdb=" O LEU N 65 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N ILE N 172 " --> pdb=" O PHE N 184 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N PHE N 184 " --> pdb=" O ILE N 172 " (cutoff:3.500A) Processing sheet with id=58, first strand: chain 'N' and resid 73 through 75 removed outlier: 3.545A pdb=" N TRP N 158 " --> pdb=" O VAL N 75 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N GLU N 219 " --> pdb=" O LYS N 159 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ALA N 229 " --> pdb=" O CYS N 216 " (cutoff:3.500A) Processing sheet with id=59, first strand: chain 'N' and resid 79 through 81 Processing sheet with id=60, first strand: chain 'N' and resid 84 through 85 Processing sheet with id=61, first strand: chain 'N' and resid 268 through 271 Processing sheet with id=62, first strand: chain 'N' and resid 346 through 347 removed outlier: 3.542A pdb=" N THR N 347 " --> pdb=" O HIS N 370 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N HIS N 370 " --> pdb=" O THR N 347 " (cutoff:3.500A) removed outlier: 7.328A pdb=" N SER N 366 " --> pdb=" O THR N 351 " (cutoff:3.500A) Processing sheet with id=63, first strand: chain 'N' and resid 346 through 347 removed outlier: 3.542A pdb=" N THR N 347 " --> pdb=" O HIS N 370 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N HIS N 370 " --> pdb=" O THR N 347 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N ILE N 367 " --> pdb=" O VAL N 399 " (cutoff:3.500A) Processing sheet with id=64, first strand: chain 'N' and resid 375 through 376 removed outlier: 3.856A pdb=" N SER N 375 " --> pdb=" O GLU N 392 " (cutoff:3.500A) Processing sheet with id=65, first strand: chain 'Q' and resid 109 through 110 removed outlier: 3.665A pdb=" N TRP Q 141 " --> pdb=" O PHE Q 130 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N PHE Q 130 " --> pdb=" O TRP Q 141 " (cutoff:3.500A) removed outlier: 6.544A pdb=" N LEU Q 129 " --> pdb=" O LEU Q 173 " (cutoff:3.500A) Processing sheet with id=66, first strand: chain 'Q' and resid 147 through 148 Processing sheet with id=67, first strand: chain 'Q' and resid 177 through 180 removed outlier: 3.886A pdb=" N CYS Q 327 " --> pdb=" O ASP Q 231 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N SER Q 331 " --> pdb=" O VAL Q 227 " (cutoff:3.500A) removed outlier: 4.174A pdb=" N VAL Q 227 " --> pdb=" O SER Q 331 " (cutoff:3.500A) removed outlier: 4.528A pdb=" N ALA Q 228 " --> pdb=" O MET Q 240 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N MET Q 240 " --> pdb=" O ALA Q 228 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ILE Q 238 " --> pdb=" O MET Q 230 " (cutoff:3.500A) Processing sheet with id=68, first strand: chain 'Q' and resid 207 through 208 Processing sheet with id=69, first strand: chain 'Q' and resid 244 through 248 Processing sheet with id=70, first strand: chain 'Q' and resid 257 through 259 removed outlier: 3.643A pdb=" N TYR Q 259 " --> pdb=" O ARG Q 304 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ARG Q 304 " --> pdb=" O TYR Q 259 " (cutoff:3.500A) Processing sheet with id=71, first strand: chain 'Q' and resid 352 through 353 Processing sheet with id=72, first strand: chain 'R' and resid 28 through 29 removed outlier: 3.792A pdb=" N GLY R 28 " --> pdb=" O ARG R 325 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N THR R 322 " --> pdb=" O TYR R 202 " (cutoff:3.500A) Processing sheet with id=73, first strand: chain 'R' and resid 40 through 41 removed outlier: 6.382A pdb=" N VAL R 171 " --> pdb=" O LYS R 61 " (cutoff:3.500A) removed outlier: 4.795A pdb=" N ILE R 63 " --> pdb=" O SER R 169 " (cutoff:3.500A) removed outlier: 7.055A pdb=" N SER R 169 " --> pdb=" O ILE R 63 " (cutoff:3.500A) removed outlier: 5.155A pdb=" N LEU R 65 " --> pdb=" O VAL R 167 " (cutoff:3.500A) removed outlier: 6.095A pdb=" N VAL R 167 " --> pdb=" O LEU R 65 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N ILE R 172 " --> pdb=" O PHE R 184 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N PHE R 184 " --> pdb=" O ILE R 172 " (cutoff:3.500A) Processing sheet with id=74, first strand: chain 'R' and resid 73 through 75 removed outlier: 3.545A pdb=" N TRP R 158 " --> pdb=" O VAL R 75 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N GLU R 219 " --> pdb=" O LYS R 159 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ALA R 229 " --> pdb=" O CYS R 216 " (cutoff:3.500A) Processing sheet with id=75, first strand: chain 'R' and resid 79 through 81 Processing sheet with id=76, first strand: chain 'R' and resid 84 through 85 Processing sheet with id=77, first strand: chain 'R' and resid 268 through 271 Processing sheet with id=78, first strand: chain 'R' and resid 346 through 347 removed outlier: 3.542A pdb=" N THR R 347 " --> pdb=" O HIS R 370 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N HIS R 370 " --> pdb=" O THR R 347 " (cutoff:3.500A) removed outlier: 7.328A pdb=" N SER R 366 " --> pdb=" O THR R 351 " (cutoff:3.500A) Processing sheet with id=79, first strand: chain 'R' and resid 346 through 347 removed outlier: 3.542A pdb=" N THR R 347 " --> pdb=" O HIS R 370 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N HIS R 370 " --> pdb=" O THR R 347 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N ILE R 367 " --> pdb=" O VAL R 399 " (cutoff:3.500A) Processing sheet with id=80, first strand: chain 'R' and resid 375 through 376 removed outlier: 3.857A pdb=" N SER R 375 " --> pdb=" O GLU R 392 " (cutoff:3.500A) Processing sheet with id=81, first strand: chain 'U' and resid 109 through 110 removed outlier: 3.665A pdb=" N TRP U 141 " --> pdb=" O PHE U 130 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N PHE U 130 " --> pdb=" O TRP U 141 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N LEU U 129 " --> pdb=" O LEU U 173 " (cutoff:3.500A) Processing sheet with id=82, first strand: chain 'U' and resid 147 through 148 Processing sheet with id=83, first strand: chain 'U' and resid 177 through 180 removed outlier: 3.886A pdb=" N CYS U 327 " --> pdb=" O ASP U 231 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N SER U 331 " --> pdb=" O VAL U 227 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N VAL U 227 " --> pdb=" O SER U 331 " (cutoff:3.500A) removed outlier: 4.528A pdb=" N ALA U 228 " --> pdb=" O MET U 240 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N MET U 240 " --> pdb=" O ALA U 228 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ILE U 238 " --> pdb=" O MET U 230 " (cutoff:3.500A) Processing sheet with id=84, first strand: chain 'U' and resid 207 through 208 Processing sheet with id=85, first strand: chain 'U' and resid 244 through 248 Processing sheet with id=86, first strand: chain 'U' and resid 257 through 259 removed outlier: 3.644A pdb=" N TYR U 259 " --> pdb=" O ARG U 304 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ARG U 304 " --> pdb=" O TYR U 259 " (cutoff:3.500A) Processing sheet with id=87, first strand: chain 'U' and resid 352 through 353 Processing sheet with id=88, first strand: chain 'V' and resid 28 through 29 removed outlier: 3.792A pdb=" N GLY V 28 " --> pdb=" O ARG V 325 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N THR V 322 " --> pdb=" O TYR V 202 " (cutoff:3.500A) Processing sheet with id=89, first strand: chain 'V' and resid 40 through 41 removed outlier: 6.382A pdb=" N VAL V 171 " --> pdb=" O LYS V 61 " (cutoff:3.500A) removed outlier: 4.794A pdb=" N ILE V 63 " --> pdb=" O SER V 169 " (cutoff:3.500A) removed outlier: 7.055A pdb=" N SER V 169 " --> pdb=" O ILE V 63 " (cutoff:3.500A) removed outlier: 5.155A pdb=" N LEU V 65 " --> pdb=" O VAL V 167 " (cutoff:3.500A) removed outlier: 6.095A pdb=" N VAL V 167 " --> pdb=" O LEU V 65 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N ILE V 172 " --> pdb=" O PHE V 184 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N PHE V 184 " --> pdb=" O ILE V 172 " (cutoff:3.500A) Processing sheet with id=90, first strand: chain 'V' and resid 73 through 75 removed outlier: 3.546A pdb=" N TRP V 158 " --> pdb=" O VAL V 75 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N GLU V 219 " --> pdb=" O LYS V 159 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ALA V 229 " --> pdb=" O CYS V 216 " (cutoff:3.500A) Processing sheet with id=91, first strand: chain 'V' and resid 79 through 81 Processing sheet with id=92, first strand: chain 'V' and resid 84 through 85 Processing sheet with id=93, first strand: chain 'V' and resid 268 through 271 Processing sheet with id=94, first strand: chain 'V' and resid 346 through 347 removed outlier: 3.540A pdb=" N THR V 347 " --> pdb=" O HIS V 370 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N HIS V 370 " --> pdb=" O THR V 347 " (cutoff:3.500A) removed outlier: 7.329A pdb=" N SER V 366 " --> pdb=" O THR V 351 " (cutoff:3.500A) Processing sheet with id=95, first strand: chain 'V' and resid 346 through 347 removed outlier: 3.540A pdb=" N THR V 347 " --> pdb=" O HIS V 370 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N HIS V 370 " --> pdb=" O THR V 347 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N ILE V 367 " --> pdb=" O VAL V 399 " (cutoff:3.500A) Processing sheet with id=96, first strand: chain 'V' and resid 375 through 376 removed outlier: 3.857A pdb=" N SER V 375 " --> pdb=" O GLU V 392 " (cutoff:3.500A) 702 hydrogen bonds defined for protein. 1728 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: 7.54 Time building geometry restraints manager: 4.52 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.35: 13062 1.35 - 1.47: 9509 1.47 - 1.59: 17011 1.59 - 1.72: 0 1.72 - 1.84: 540 Bond restraints: 40122 Sorted by residual: bond pdb=" C1 MAN T 3 " pdb=" C2 MAN T 3 " ideal model delta sigma weight residual 1.526 1.578 -0.052 2.00e-02 2.50e+03 6.73e+00 bond pdb=" C1 MAN D 3 " pdb=" C2 MAN D 3 " ideal model delta sigma weight residual 1.526 1.577 -0.051 2.00e-02 2.50e+03 6.58e+00 bond pdb=" C1 MAN X 3 " pdb=" C2 MAN X 3 " ideal model delta sigma weight residual 1.526 1.577 -0.051 2.00e-02 2.50e+03 6.56e+00 bond pdb=" C1 MAN P 3 " pdb=" C2 MAN P 3 " ideal model delta sigma weight residual 1.526 1.577 -0.051 2.00e-02 2.50e+03 6.48e+00 bond pdb=" C1 MAN H 3 " pdb=" C2 MAN H 3 " ideal model delta sigma weight residual 1.526 1.577 -0.051 2.00e-02 2.50e+03 6.47e+00 ... (remaining 40117 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.94: 53334 2.94 - 5.87: 810 5.87 - 8.81: 108 8.81 - 11.75: 12 11.75 - 14.69: 6 Bond angle restraints: 54270 Sorted by residual: angle pdb=" N PRO U 445 " pdb=" CA PRO U 445 " pdb=" CB PRO U 445 " ideal model delta sigma weight residual 103.36 110.40 -7.04 8.80e-01 1.29e+00 6.40e+01 angle pdb=" N PRO A 445 " pdb=" CA PRO A 445 " pdb=" CB PRO A 445 " ideal model delta sigma weight residual 103.36 110.37 -7.01 8.80e-01 1.29e+00 6.34e+01 angle pdb=" N PRO M 445 " pdb=" CA PRO M 445 " pdb=" CB PRO M 445 " ideal model delta sigma weight residual 103.36 110.35 -6.99 8.80e-01 1.29e+00 6.31e+01 angle pdb=" N PRO Q 445 " pdb=" CA PRO Q 445 " pdb=" CB PRO Q 445 " ideal model delta sigma weight residual 103.36 110.35 -6.99 8.80e-01 1.29e+00 6.31e+01 angle pdb=" N PRO I 445 " pdb=" CA PRO I 445 " pdb=" CB PRO I 445 " ideal model delta sigma weight residual 103.36 110.34 -6.98 8.80e-01 1.29e+00 6.30e+01 ... (remaining 54265 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 28.44: 23839 28.44 - 56.89: 794 56.89 - 85.33: 102 85.33 - 113.77: 1 113.77 - 142.22: 2 Dihedral angle restraints: 24738 sinusoidal: 9702 harmonic: 15036 Sorted by residual: dihedral pdb=" CA LEU A 155 " pdb=" N LEU A 155 " pdb=" C GLU E 297 " pdb=" CA GLU E 297 " ideal model delta harmonic sigma weight residual -180.00 -37.78 -142.22 0 5.00e+00 4.00e-02 8.09e+02 dihedral pdb=" CA LEU Q 155 " pdb=" N LEU Q 155 " pdb=" C GLU U 297 " pdb=" CA GLU U 297 " ideal model delta harmonic sigma weight residual -180.00 -40.16 -139.84 0 5.00e+00 4.00e-02 7.82e+02 dihedral pdb=" CA LEU A 155 " pdb=" C LEU A 155 " pdb=" N SER E 299 " pdb=" CA SER E 299 " ideal model delta harmonic sigma weight residual 180.00 80.43 99.57 0 5.00e+00 4.00e-02 3.97e+02 ... (remaining 24735 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.053: 4641 0.053 - 0.106: 1134 0.106 - 0.159: 237 0.159 - 0.212: 30 0.212 - 0.265: 36 Chirality restraints: 6078 Sorted by residual: chirality pdb=" CA CYS F 261 " pdb=" N CYS F 261 " pdb=" C CYS F 261 " pdb=" CB CYS F 261 " both_signs ideal model delta sigma weight residual False 2.51 2.25 0.26 2.00e-01 2.50e+01 1.75e+00 chirality pdb=" CA CYS B 261 " pdb=" N CYS B 261 " pdb=" C CYS B 261 " pdb=" CB CYS B 261 " both_signs ideal model delta sigma weight residual False 2.51 2.25 0.26 2.00e-01 2.50e+01 1.72e+00 chirality pdb=" CA CYS R 261 " pdb=" N CYS R 261 " pdb=" C CYS R 261 " pdb=" CB CYS R 261 " both_signs ideal model delta sigma weight residual False 2.51 2.25 0.26 2.00e-01 2.50e+01 1.70e+00 ... (remaining 6075 not shown) Planarity restraints: 7038 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" N LEU Q 155 " 0.093 2.00e-02 2.50e+03 2.22e-01 4.93e+02 pdb=" CA GLU U 297 " 0.150 2.00e-02 2.50e+03 pdb=" C GLU U 297 " -0.383 2.00e-02 2.50e+03 pdb=" O GLU U 297 " 0.140 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" N LEU A 155 " 0.099 2.00e-02 2.50e+03 2.17e-01 4.71e+02 pdb=" CA GLU E 297 " 0.146 2.00e-02 2.50e+03 pdb=" C GLU E 297 " -0.375 2.00e-02 2.50e+03 pdb=" O GLU E 297 " 0.129 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA GLU A 154 " -0.014 2.00e-02 2.50e+03 2.12e-01 4.49e+02 pdb=" C GLU A 154 " -0.291 2.00e-02 2.50e+03 pdb=" O GLU A 154 " -0.002 2.00e-02 2.50e+03 pdb=" N ALA E 298 " 0.307 2.00e-02 2.50e+03 ... (remaining 7035 not shown) Histogram of nonbonded interaction distances: 0.51 - 1.39: 55 1.39 - 2.26: 371 2.26 - 3.14: 33686 3.14 - 4.02: 96022 4.02 - 4.90: 157485 Warning: very small nonbonded interaction distances. Nonbonded interactions: 287619 Sorted by model distance: nonbonded pdb=" O CYS A 156 " pdb=" OG SER E 299 " model vdw 0.507 3.040 nonbonded pdb=" O CYS Q 156 " pdb=" OG SER U 299 " model vdw 0.517 3.040 nonbonded pdb=" O CYS I 156 " pdb=" OG SER M 299 " model vdw 0.582 3.040 nonbonded pdb=" C LEU I 155 " pdb=" CA SER M 299 " model vdw 0.628 3.700 nonbonded pdb=" O GLU A 154 " pdb=" CA ALA E 298 " model vdw 0.782 2.776 ... (remaining 287614 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.13 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'E' selection = chain 'I' selection = chain 'M' selection = chain 'Q' selection = chain 'U' } ncs_group { reference = chain 'B' selection = chain 'F' selection = chain 'J' selection = chain 'N' selection = chain 'R' selection = chain 'V' } ncs_group { reference = chain 'C' selection = chain 'G' selection = chain 'K' selection = chain 'O' selection = chain 'S' selection = chain 'W' } ncs_group { reference = chain 'D' selection = chain 'H' selection = chain 'L' selection = chain 'P' selection = chain 'T' selection = chain 'X' } Set up NCS constraints Number of NCS constrained groups: 4 pdb_interpretation.ncs_group { reference = chain 'A' selection = chain 'E' selection = chain 'I' selection = chain 'M' selection = chain 'Q' selection = chain 'U' } pdb_interpretation.ncs_group { reference = chain 'B' selection = chain 'F' selection = chain 'J' selection = chain 'N' selection = chain 'R' selection = chain 'V' } pdb_interpretation.ncs_group { reference = chain 'C' selection = chain 'G' selection = chain 'K' selection = chain 'O' selection = chain 'S' selection = chain 'W' } pdb_interpretation.ncs_group { reference = chain 'D' selection = chain 'H' selection = chain 'L' selection = chain 'P' selection = chain 'T' selection = chain 'X' } Set refine NCS operators NCS operators will be refined. Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 4.250 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: 0.020 Extract box with map and model: 0.470 Check model and map are aligned: 0.070 Set scattering table: 0.060 Process input model: 31.290 Find NCS groups from input model: 0.490 Set up NCS constraints: 0.170 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.010 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:1.040 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 37.880 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5868 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 : 0.009 0.727 40303 Z= 0.770 Angle : 1.329 83.340 54612 Z= 0.757 Chirality : 0.052 0.265 6078 Planarity : 0.006 0.073 7026 Dihedral : 13.225 78.106 14718 Min Nonbonded Distance : 0.507 Molprobity Statistics. All-atom Clashscore : 29.59 Ramachandran Plot: Outliers : 0.57 % Allowed : 10.09 % Favored : 89.34 % Rotamer: Outliers : 0.00 % Allowed : 0.73 % Favored : 99.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -3.46 (0.10), residues: 5280 helix: -0.60 (0.21), residues: 612 sheet: -2.16 (0.14), residues: 1194 loop : -2.84 (0.09), residues: 3474 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG V 380 TYR 0.028 0.002 TYR J 280 PHE 0.031 0.002 PHE E 330 TRP 0.026 0.003 TRP E 174 HIS 0.007 0.002 HIS V 44 Details of bonding type rmsd covalent geometry : bond 0.00408 (40122) covalent geometry : angle 0.94458 (54270) SS BOND : bond 0.00685 ( 126) SS BOND : angle 2.89391 ( 252) hydrogen bonds : bond 0.32560 ( 702) hydrogen bonds : angle 10.12827 ( 1728) Misc. bond : bond 0.23735 ( 25) link_ALPHA1-4 : bond 0.00634 ( 6) link_ALPHA1-4 : angle 2.73883 ( 18) link_BETA1-4 : bond 0.00785 ( 12) link_BETA1-4 : angle 1.70176 ( 36) link_NAG-ASN : bond 0.00028 ( 6) link_NAG-ASN : angle 1.78255 ( 18) link_TRANS : bond 0.50883 ( 6) link_TRANS : angle 50.32494 ( 18) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10560 Ramachandran restraints generated. 5280 Oldfield, 0 Emsley, 5280 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10560 Ramachandran restraints generated. 5280 Oldfield, 0 Emsley, 5280 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 69 residues out of total 385 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 69 time to evaluate : 0.081 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 92 TRP cc_start: 0.8644 (m100) cc_final: 0.8392 (m-10) REVERT: A 96 LEU cc_start: 0.8195 (tt) cc_final: 0.6987 (mp) REVERT: A 103 TRP cc_start: 0.7855 (t-100) cc_final: 0.6537 (t-100) REVERT: A 166 LEU cc_start: 0.6599 (tp) cc_final: 0.6287 (tp) REVERT: A 230 MET cc_start: 0.7901 (ppp) cc_final: 0.7490 (ppp) outliers start: 0 outliers final: 0 residues processed: 69 average time/residue: 0.0511 time to fit residues: 4.5070 Evaluate side-chains 52 residues out of total 385 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 52 time to evaluate : 0.129 Evaluate side-chains 75 residues out of total 362 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 75 time to evaluate : 0.073 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 87 ARG cc_start: 0.7873 (mmt90) cc_final: 0.7615 (mmt-90) REVERT: B 270 ILE cc_start: 0.8673 (tp) cc_final: 0.8408 (tp) outliers start: 0 outliers final: 0 residues processed: 75 average time/residue: 0.0612 time to fit residues: 5.6416 Evaluate side-chains 59 residues out of total 362 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 59 time to evaluate : 0.116 Evaluate side-chains 0 residues out of total 0 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 0 time to evaluate : 0.001 Fit side-chains outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 0.0010 Evaluate side-chains 0 residues out of total 0 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 0 time to evaluate : 0.001 Evaluate side-chains 0 residues out of total 0 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 0 time to evaluate : 0.001 Fit side-chains outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 0.0012 Evaluate side-chains 0 residues out of total 0 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 0 time to evaluate : 0.001 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 528 random chunks: chunk 394 optimal weight: 8.9990 chunk 430 optimal weight: 6.9990 chunk 41 optimal weight: 0.0070 chunk 265 optimal weight: 8.9990 chunk 523 optimal weight: 10.0000 chunk 497 optimal weight: 0.1980 chunk 414 optimal weight: 10.0000 chunk 310 optimal weight: 7.9990 chunk 488 optimal weight: 10.0000 chunk 366 optimal weight: 0.1980 chunk 223 optimal weight: 0.0970 overall best weight: 1.4998 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 50 GLN A 199 GLN Total number of N/Q/H flips: 2 Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 154 HIS B 370 HIS B 411 GLN B 413 GLN ** B 415 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4103 r_free = 0.4103 target = 0.142248 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3915 r_free = 0.3915 target = 0.128538 restraints weight = 14084.610| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.3926 r_free = 0.3926 target = 0.129460 restraints weight = 10488.754| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 35)----------------| | r_work = 0.3935 r_free = 0.3935 target = 0.130136 restraints weight = 8315.447| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 22)----------------| | r_work = 0.3934 r_free = 0.3934 target = 0.130096 restraints weight = 8348.648| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3938 r_free = 0.3938 target = 0.130337 restraints weight = 7316.501| |-----------------------------------------------------------------------------| r_work (final): 0.3926 |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4129 r_free = 0.4129 target = 0.158912 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 53)----------------| | r_work = 0.3946 r_free = 0.3946 target = 0.143772 restraints weight = 10573.975| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 43)----------------| | r_work = 0.3975 r_free = 0.3975 target = 0.145965 restraints weight = 6728.138| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 40)----------------| | r_work = 0.3996 r_free = 0.3996 target = 0.147553 restraints weight = 4724.284| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 35)----------------| | r_work = 0.4010 r_free = 0.4010 target = 0.148639 restraints weight = 3588.058| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 28)----------------| | r_work = 0.4018 r_free = 0.4018 target = 0.149260 restraints weight = 2899.485| |-----------------------------------------------------------------------------| r_work (final): 0.4004 |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3735 r_free = 0.3735 target = 0.190308 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 31)----------------| | r_work = 0.3646 r_free = 0.3646 target = 0.181652 restraints weight = 1005.927| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3692 r_free = 0.3692 target = 0.185992 restraints weight = 416.694| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3709 r_free = 0.3709 target = 0.187258 restraints weight = 275.680| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 25)----------------| | r_work = 0.3715 r_free = 0.3715 target = 0.187767 restraints weight = 228.988| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 26)----------------| | r_work = 0.3717 r_free = 0.3717 target = 0.187868 restraints weight = 210.959| |-----------------------------------------------------------------------------| r_work (final): 0.4340 |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3826 r_free = 0.3826 target = 0.146982 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 26)----------------| | r_work = 0.3842 r_free = 0.3842 target = 0.145933 restraints weight = 116.871| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.3839 r_free = 0.3839 target = 0.145989 restraints weight = 3.474 | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3839 r_free = 0.3839 target = 0.145993 restraints weight = 0.083 | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 22)----------------| | r_work = 0.3839 r_free = 0.3839 target = 0.145993 restraints weight = 0.041 | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 22)----------------| | r_work = 0.3839 r_free = 0.3839 target = 0.145993 restraints weight = 0.041 | |-----------------------------------------------------------------------------| r_work (final): 0.3806 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5799 moved from start: 0.1907 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.817 40303 Z= 0.468 Angle : 1.204 68.073 54612 Z= 0.694 Chirality : 0.050 0.276 6078 Planarity : 0.007 0.116 7026 Dihedral : 7.579 58.801 6210 Min Nonbonded Distance : 1.471 Molprobity Statistics. All-atom Clashscore : 15.09 Ramachandran Plot: Outliers : 0.57 % Allowed : 10.68 % Favored : 88.75 % Rotamer: Outliers : 0.58 % Allowed : 6.27 % Favored : 93.15 % Cbeta Deviations : 0.12 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.36 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -3.41 (0.10), residues: 5280 helix: -0.46 (0.19), residues: 648 sheet: -1.88 (0.14), residues: 1194 loop : -2.95 (0.08), residues: 3438 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.001 ARG I 304 TYR 0.021 0.002 TYR I 328 PHE 0.031 0.003 PHE V 195 TRP 0.017 0.002 TRP N 149 HIS 0.006 0.001 HIS M 56 Details of bonding type rmsd covalent geometry : bond 0.00471 (40122) covalent geometry : angle 0.88612 (54270) SS BOND : bond 0.00447 ( 126) SS BOND : angle 2.24675 ( 252) hydrogen bonds : bond 0.05027 ( 702) hydrogen bonds : angle 6.99637 ( 1728) Misc. bond : bond 0.06049 ( 25) link_ALPHA1-4 : bond 0.01468 ( 6) link_ALPHA1-4 : angle 2.11833 ( 18) link_BETA1-4 : bond 0.00313 ( 12) link_BETA1-4 : angle 1.52766 ( 36) link_NAG-ASN : bond 0.00092 ( 6) link_NAG-ASN : angle 2.09706 ( 18) link_TRANS : bond 0.39318 ( 6) link_TRANS : angle 44.11272 ( 18) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10560 Ramachandran restraints generated. 5280 Oldfield, 0 Emsley, 5280 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10560 Ramachandran restraints generated. 5280 Oldfield, 0 Emsley, 5280 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Update NCS operators ******************** ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 77 residues out of total 385 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 75 time to evaluate : 0.136 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 92 TRP cc_start: 0.8524 (m100) cc_final: 0.8077 (m-90) REVERT: A 96 LEU cc_start: 0.7672 (tt) cc_final: 0.6734 (mp) REVERT: A 166 LEU cc_start: 0.6300 (tp) cc_final: 0.6006 (tp) REVERT: A 183 MET cc_start: 0.8234 (ppp) cc_final: 0.7867 (ppp) REVERT: A 230 MET cc_start: 0.8063 (ppp) cc_final: 0.7668 (ppp) REVERT: A 369 GLU cc_start: 0.6917 (mp0) cc_final: 0.5915 (mp0) outliers start: 2 outliers final: 1 residues processed: 77 average time/residue: 0.0928 time to fit residues: 8.3865 Evaluate side-chains 53 residues out of total 385 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 52 time to evaluate : 0.146 Evaluate side-chains 77 residues out of total 362 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 75 time to evaluate : 0.131 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 87 ARG cc_start: 0.8053 (mmt90) cc_final: 0.7443 (mmt180) REVERT: B 225 LYS cc_start: 0.5209 (mmtm) cc_final: 0.4689 (tppt) REVERT: B 245 ILE cc_start: 0.8911 (mm) cc_final: 0.8189 (mm) REVERT: B 246 GLN cc_start: 0.7545 (pm20) cc_final: 0.6706 (pt0) REVERT: B 295 ILE cc_start: 0.8475 (mp) cc_final: 0.8130 (tp) REVERT: B 328 PHE cc_start: 0.8575 (m-80) cc_final: 0.8259 (m-80) outliers start: 2 outliers final: 0 residues processed: 77 average time/residue: 0.0674 time to fit residues: 6.3684 Evaluate side-chains 62 residues out of total 362 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 62 time to evaluate : 0.122 Evaluate side-chains 0 residues out of total 0 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 0 time to evaluate : 0.001 Fit side-chains outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 0.0011 Evaluate side-chains 0 residues out of total 0 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 0 time to evaluate : 0.001 Evaluate side-chains 0 residues out of total 0 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 0 time to evaluate : 0.001 Fit side-chains outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 0.0013 Evaluate side-chains 0 residues out of total 0 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 0 time to evaluate : 0.001 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 528 random chunks: chunk 189 optimal weight: 2.9990 chunk 110 optimal weight: 10.0000 chunk 470 optimal weight: 10.0000 chunk 23 optimal weight: 50.0000 chunk 489 optimal weight: 7.9990 chunk 362 optimal weight: 10.0000 chunk 256 optimal weight: 5.9990 chunk 445 optimal weight: 0.9990 chunk 177 optimal weight: 0.1980 chunk 38 optimal weight: 0.5980 chunk 180 optimal weight: 0.1980 overall best weight: 0.9984 Traceback (most recent call last): File "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/phenix/command_line/real_space_refine.py", line 9, in run_program(real_space_refine.Program) File "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/iotbx/cli_parser.py", line 999, in run_program task.run() File "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/phenix/programs/real_space_refine.py", line 206, in run self.rsr_result = rsr_wrappers.run_real_space_refine( File "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/phenix/refinement/rsr/wrappers.py", line 52, in __init__ self._refined = macro_cycle_real_space.run( File "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/phenix/refinement/macro_cycle_real_space.py", line 306, in __init__ self.caller(self.refine_xyz) File "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/phenix/refinement/macro_cycle_real_space.py", line 321, in caller func() File "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/phenix/refinement/macro_cycle_real_space.py", line 704, in refine_xyz self.minimization_ncs() File "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/phenix/refinement/macro_cycle_real_space.py", line 818, in minimization_ncs minimized = mmtbx.refinement.minimization_ncs_constraints.lbfgs( File "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/mmtbx/refinement/minimization_ncs_constraints.py", line 424, in __init__ minimizer = scitbx.lbfgs.run( File "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/scitbx/lbfgs/__init__.py", line 270, in run return run_c_plus_plus( File "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/scitbx/lbfgs/__init__.py", line 131, in run_c_plus_plus f, g = target_evaluator.compute_functional_and_gradients() File "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/mmtbx/refinement/minimization_ncs_constraints.py", line 456, in compute_functional_and_gradients t,g = self.target_and_grads_object.target_and_gradients( File "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/mmtbx/refinement/minimization_ncs_constraints.py", line 242, in target_and_gradients t_restraints, g_restraints = restraints_target_and_grads( File "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/mmtbx/refinement/minimization_ncs_constraints.py", line 110, in restraints_target_and_grads ef = restraints_manager.energies_sites( File "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/cctbx/geometry_restraints/manager.py", line 1588, in energies_sites pair_proxies = self.pair_proxies( File "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/cctbx/geometry_restraints/manager.py", line 1491, in pair_proxies check_bonded_distance_cutoff(sites_frac=sites_frac) File "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/cctbx/geometry_restraints/manager.py", line 1372, in check_bonded_distance_cutoff raise RuntimeError(msg) RuntimeError: Bond distance > max_reasonable_bond_distance: 67.7946 > 50: distance: 23 - 24: 6.935 distance: 23 - 25: 9.897 distance: 31 - 32: 4.691 distance: 32 - 199: 8.186 distance: 75 - 76: 3.789 distance: 92 - 93: 3.191 distance: 97 - 98: 25.561 distance: 98 - 99: 25.307 distance: 98 - 101: 44.783 distance: 101 - 102: 24.820 distance: 110 - 112: 3.999 distance: 121 - 122: 3.082 distance: 122 - 123: 3.319 distance: 125 - 126: 3.648 distance: 125 - 127: 9.073 distance: 127 - 129: 3.421 distance: 128 - 129: 7.528 distance: 135 - 136: 7.238 distance: 135 - 137: 8.056 distance: 140 - 141: 3.949 distance: 142 - 143: 8.212 distance: 143 - 144: 6.597 distance: 143 - 145: 19.300 distance: 146 - 147: 3.517 distance: 166 - 167: 5.841 distance: 172 - 173: 3.084 distance: 173 - 174: 4.667 distance: 178 - 179: 3.695 distance: 178 - 181: 4.268 distance: 179 - 180: 3.371 distance: 180 - 209: 3.349 distance: 181 - 182: 3.491 distance: 182 - 183: 3.567 distance: 183 - 184: 11.367 distance: 184 - 185: 16.321 distance: 189 - 217: 3.551 distance: 205 - 206: 3.798 distance: 206 - 208: 3.872 distance: 213 - 214: 4.139 distance: 214 - 216: 5.667 distance: 241 - 242: 4.119 distance: 241 - 243: 3.597 distance: 246 - 247: 4.329 distance: 246 - 252: 5.029 distance: 247 - 275: 7.513 distance: 248 - 249: 5.610 distance: 248 - 250: 7.206 distance: 253 - 254: 3.310 distance: 255 - 281: 4.197 distance: 256 - 257: 4.546 distance: 257 - 258: 10.498 distance: 257 - 259: 12.495 distance: 258 - 260: 7.016 distance: 259 - 261: 8.680 distance: 260 - 261: 12.095 distance: 265 - 295: 9.757 distance: 266 - 268: 3.798 distance: 269 - 270: 3.209 distance: 272 - 303: 3.015 distance: 273 - 274: 9.598 distance: 278 - 314: 4.022 distance: 279 - 280: 4.081 distance: 282 - 283: 4.131 distance: 283 - 284: 4.426 distance: 283 - 295: 4.962 distance: 284 - 322: 10.827 distance: 295 - 296: 3.130 distance: 296 - 297: 4.744 distance: 296 - 299: 5.389 distance: 297 - 298: 5.033 distance: 297 - 303: 3.591 distance: 299 - 300: 8.624 distance: 300 - 301: 14.478 distance: 300 - 302: 33.794 distance: 307 - 308: 8.919 distance: 310 - 311: 4.266 distance: 311 - 312: 7.796 distance: 311 - 313: 8.331 distance: 315 - 318: 3.035 distance: 316 - 317: 4.568 distance: 319 - 320: 4.006 distance: 319 - 321: 3.485 distance: 322 - 323: 3.011 distance: 323 - 324: 4.216 distance: 323 - 326: 3.133 distance: 324 - 325: 3.612 distance: 327 - 328: 3.345 distance: 329 - 331: 3.095 distance: 333 - 334: 4.101 distance: 333 - 336: 7.618 distance: 334 - 335: 11.852 distance: 334 - 338: 10.330 distance: 336 - 337: 17.154 distance: 344 - 345: 3.404 distance: 349 - 350: 3.618 distance: 352 - 353: 3.544 distance: 352 - 354: 3.652 distance: 353 - 355: 3.536 distance: 355 - 357: 4.619 distance: 360 - 361: 4.458 distance: 360 - 367: 3.840 distance: 419 - 420: 5.386 distance: 420 - 421: 4.276 distance: 420 - 422: 5.640 distance: 426 - 427: 5.384 distance: 427 - 428: 3.253 distance: 428 - 429: 6.191 distance: 430 - 431: 3.519 distance: 430 - 432: 7.892 distance: 434 - 437: 4.508 distance: 435 - 439: 3.473 distance: 448 - 449: 3.409 distance: 449 - 450: 3.393 distance: 455 - 456: 13.953 distance: 456 - 457: 10.669 distance: 456 - 459: 12.115 distance: 457 - 458: 5.333 distance: 457 - 461: 11.967 distance: 461 - 462: 8.994 distance: 462 - 463: 12.757 distance: 462 - 465: 28.154 distance: 463 - 464: 14.312 distance: 463 - 473: 17.346 distance: 465 - 466: 48.765 distance: 466 - 467: 36.111 distance: 466 - 468: 41.926 distance: 467 - 469: 15.734 distance: 468 - 470: 19.958 distance: 469 - 471: 13.288 distance: 470 - 471: 12.613 distance: 471 - 472: 9.032 distance: 473 - 474: 9.473 distance: 474 - 475: 4.543 distance: 474 - 477: 4.542 distance: 475 - 476: 9.229 distance: 475 - 485: 4.063 distance: 477 - 478: 10.287 distance: 478 - 479: 4.820 distance: 478 - 480: 7.010 distance: 480 - 482: 3.864 distance: 481 - 483: 7.267 distance: 482 - 483: 4.433 distance: 485 - 486: 8.086 distance: 485 - 491: 6.964 distance: 486 - 489: 4.468 distance: 487 - 488: 3.484 distance: 487 - 492: 4.371 distance: 489 - 490: 3.221 distance: 492 - 493: 3.524 distance: 493 - 494: 5.883 distance: 493 - 496: 3.844 distance: 494 - 495: 8.106 distance: 494 - 497: 6.211 distance: 497 - 498: 11.032 distance: 498 - 499: 3.745 distance: 498 - 501: 19.757 distance: 501 - 502: 18.712 distance: 502 - 503: 28.638 distance: 503 - 504: 27.362 distance: 503 - 505: 35.936 distance: 507 - 510: 6.647 distance: 509 - 538: 6.810 distance: 510 - 511: 9.590 distance: 511 - 512: 3.991 distance: 511 - 513: 5.180 distance: 514 - 515: 3.560 distance: 515 - 516: 3.216 distance: 515 - 518: 4.976 distance: 517 - 549: 3.751 distance: 518 - 519: 8.232 distance: 536 - 537: 8.586 distance: 542 - 543: 3.257 distance: 564 - 565: 3.225 distance: 564 - 567: 6.941 distance: 565 - 566: 3.078 distance: 567 - 568: 6.848 distance: 574 - 575: 3.532 distance: 575 - 576: 4.476 distance: 577 - 578: 3.143 distance: 578 - 580: 5.140 distance: 582 - 583: 3.705 distance: 582 - 585: 4.027 distance: 583 - 584: 3.220 distance: 585 - 586: 7.482 distance: 586 - 587: 10.927 distance: 586 - 588: 6.267 distance: 590 - 591: 3.848 distance: 590 - 593: 4.768 distance: 592 - 608: 6.836 distance: 593 - 594: 5.739 distance: 596 - 597: 3.302 distance: 598 - 616: 3.075 distance: 599 - 600: 4.983 distance: 603 - 604: 3.284 distance: 606 - 607: 5.586 distance: 608 - 609: 3.339 distance: 609 - 610: 4.429 distance: 613 - 615: 4.135 distance: 617 - 618: 3.437 distance: 617 - 620: 3.725 distance: 618 - 619: 3.780 distance: 618 - 621: 3.146 distance: 622 - 623: 5.110 distance: 622 - 625: 4.327 distance: 623 - 624: 11.836 distance: 623 - 629: 13.393 distance: 625 - 626: 9.821 distance: 626 - 627: 3.637 distance: 629 - 630: 8.537 distance: 630 - 631: 8.247 distance: 630 - 633: 5.703 distance: 631 - 632: 5.318 distance: 631 - 643: 3.906 distance: 633 - 634: 4.136 distance: 634 - 636: 3.338 distance: 635 - 637: 7.636 distance: 636 - 638: 3.985 distance: 636 - 639: 7.202 distance: 637 - 638: 7.809 distance: 638 - 640: 3.732 distance: 639 - 641: 4.311 distance: 640 - 642: 7.644 distance: 641 - 642: 5.044 distance: 645 - 646: 3.591 distance: 647 - 648: 4.552 distance: 648 - 649: 9.025 distance: 653 - 654: 3.226 distance: 656 - 659: 3.314 distance: 659 - 660: 5.814 distance: 660 - 661: 8.450 distance: 661 - 662: 6.091 distance: 663 - 664: 4.772 distance: 664 - 667: 5.312 distance: 665 - 666: 6.343 distance: 665 - 671: 3.065 distance: 667 - 668: 8.001 distance: 668 - 669: 13.486 distance: 668 - 670: 12.873 distance: 672 - 675: 3.481 distance: 675 - 676: 9.048 distance: 675 - 677: 13.920 distance: 685 - 902: 7.424 distance: 688 - 918: 6.195 distance: 689 - 690: 7.489 distance: 690 - 691: 3.841 distance: 691 - 692: 11.669 distance: 692 - 693: 4.596 distance: 696 - 697: 3.046 distance: 709 - 710: 3.321 distance: 709 - 712: 3.457 distance: 710 - 711: 7.206 distance: 710 - 717: 3.845 distance: 713 - 714: 3.780 distance: 719 - 720: 8.101 distance: 719 - 721: 5.660 distance: 725 - 726: 3.234 distance: 729 - 730: 3.772 distance: 729 - 735: 10.105 distance: 731 - 732: 3.334 distance: 732 - 734: 4.578 distance: 736 - 737: 6.385 distance: 736 - 739: 13.662 distance: 737 - 738: 8.807 distance: 737 - 743: 4.444 distance: 739 - 740: 14.976 distance: 740 - 741: 12.394 distance: 741 - 742: 18.371 distance: 743 - 744: 5.021 distance: 744 - 745: 9.017 distance: 744 - 747: 5.298 distance: 745 - 746: 10.323 distance: 747 - 748: 15.410 distance: 747 - 749: 11.327 distance: 748 - 750: 5.935 distance: 753 - 754: 4.315 distance: 755 - 757: 3.323 distance: 780 - 781: 3.127 distance: 783 - 784: 4.328 distance: 783 - 786: 7.647 distance: 784 - 785: 4.217 distance: 784 - 794: 3.068 distance: 786 - 787: 12.117 distance: 787 - 788: 7.824 distance: 787 - 789: 8.155 distance: 788 - 790: 8.730 distance: 789 - 791: 4.719 distance: 790 - 792: 35.850 distance: 791 - 792: 30.328 distance: 792 - 793: 37.653 distance: 794 - 795: 5.199 distance: 795 - 796: 4.892 distance: 795 - 798: 4.273 distance: 796 - 797: 3.741 distance: 804 - 805: 3.002 distance: 805 - 806: 3.733 distance: 812 - 813: 3.688 distance: 814 - 815: 3.267 distance: 818 - 819: 3.830 distance: 820 - 821: 9.326 distance: 820 - 822: 13.833 distance: 824 - 827: 3.916 distance: 833 - 834: 3.488 distance: 833 - 842: 4.151 distance: 836 - 837: 5.525 distance: 840 - 841: 4.654 distance: 843 - 844: 4.014 distance: 844 - 851: 5.320 distance: 846 - 847: 11.704 distance: 847 - 848: 4.740 distance: 848 - 849: 8.267 distance: 848 - 850: 5.539 distance: 851 - 852: 3.888 distance: 851 - 914: 5.445 distance: 852 - 853: 3.835 distance: 853 - 854: 3.287 distance: 853 - 862: 4.775 distance: 854 - 911: 6.939 distance: 855 - 856: 21.104 distance: 856 - 857: 4.988 distance: 857 - 858: 8.335 distance: 858 - 859: 4.502 distance: 859 - 860: 9.250 distance: 859 - 861: 8.215 distance: 862 - 863: 4.299 distance: 863 - 864: 3.190 distance: 864 - 865: 5.287 distance: 866 - 867: 3.339 distance: 869 - 870: 3.557 distance: 870 - 871: 8.390 distance: 870 - 873: 11.411 distance: 871 - 872: 6.891 distance: 873 - 874: 3.952 distance: 873 - 875: 13.820 distance: 880 - 881: 5.278 distance: 881 - 882: 4.389 distance: 881 - 883: 5.042 distance: 882 - 884: 4.592 distance: 884 - 886: 4.668 distance: 896 - 897: 3.564 distance: 897 - 898: 3.265 distance: 897 - 899: 4.097 distance: 899 - 900: 3.699 distance: 900 - 901: 3.226 distance: 900 - 903: 3.165 distance: 901 - 902: 4.059 distance: 901 - 911: 3.694 distance: 904 - 906: 12.329 distance: 905 - 907: 3.626 distance: 906 - 908: 5.537 distance: 907 - 909: 4.042 distance: 908 - 909: 13.120 distance: 909 - 910: 8.867 distance: 911 - 912: 3.665 distance: 912 - 915: 3.455 distance: 913 - 918: 3.928 distance: 915 - 917: 3.496 distance: 918 - 919: 3.373 distance: 920 - 922: 3.380 distance: 923 - 926: 3.130 distance: 924 - 925: 11.194 distance: 924 - 936: 8.645 distance: 926 - 927: 3.221 distance: 927 - 929: 3.434 distance: 929 - 932: 3.185 distance: 931 - 933: 3.379 distance: 932 - 934: 4.125 distance: 933 - 935: 3.173 distance: 934 - 935: 4.011 distance: 936 - 937: 4.553 distance: 937 - 938: 10.938 distance: 938 - 939: 4.755 distance: 938 - 940: 6.450 distance: 940 - 941: 11.366 distance: 941 - 942: 27.225 distance: 941 - 944: 18.564 distance: 942 - 943: 3.292 distance: 942 - 946: 17.738 distance: 944 - 945: 20.090 distance: 945 - 1034: 45.310 distance: 946 - 947: 13.847 distance: 947 - 948: 7.072 distance: 948 - 949: 4.142 distance: 950 - 951: 3.380 distance: 951 - 952: 3.113 distance: 952 - 956: 3.898 distance: 954 - 955: 5.861 distance: 957 - 958: 3.041 distance: 961 - 962: 3.267 distance: 961 - 964: 4.249 distance: 965 - 966: 3.162 distance: 966 - 967: 5.986 distance: 967 - 968: 4.958 distance: 969 - 1038: 11.071 distance: 970 - 973: 3.969 distance: 971 - 972: 10.479 distance: 971 - 975: 7.055 distance: 972 - 1035: 18.616 distance: 975 - 976: 4.511 distance: 976 - 979: 4.501 distance: 979 - 980: 3.561 distance: 980 - 981: 5.132 distance: 981 - 982: 6.989 distance: 982 - 983: 5.709 distance: 983 - 984: 8.194 distance: 983 - 985: 4.663 distance: 987 - 988: 3.041 distance: 987 - 990: 3.303 distance: 988 - 989: 5.251 distance: 988 - 993: 3.668 distance: 990 - 991: 4.519 distance: 990 - 992: 5.446 distance: 993 - 994: 3.289 distance: 994 - 995: 3.426 distance: 995 - 996: 12.269 distance: 995 - 1002: 8.934 distance: 999 - 1001: 7.391 distance: 1002 - 1003: 10.602 distance: 1003 - 1004: 3.466 distance: 1004 - 1005: 10.495 distance: 1004 - 1008: 18.764 distance: 1006 - 1007: 5.971 distance: 1008 - 1009: 17.550 distance: 1009 - 1010: 21.802 distance: 1010 - 1011: 22.033 distance: 1010 - 1012: 23.188 distance: 1012 - 1013: 27.672 distance: 1013 - 1014: 30.458 distance: 1013 - 1016: 5.615 distance: 1014 - 1015: 23.146 distance: 1014 - 1021: 25.899 distance: 1014 - 8672: 28.297 distance: 1016 - 1017: 32.529 distance: 1017 - 1018: 41.993 distance: 1018 - 1019: 38.718 distance: 1018 - 1020: 49.469 distance: 1021 - 1022: 20.549 distance: 1021 - 8665: 28.360 distance: 1022 - 1023: 11.886 distance: 1022 - 1025: 12.799 distance: 1023 - 1024: 36.401 distance: 1023 - 1029: 26.295 distance: 1023 - 8677: 20.468 distance: 1025 - 1026: 34.407 distance: 1026 - 1027: 36.852 distance: 1026 - 1028: 15.132 distance: 1027 - 8692: 17.103 distance: 1029 - 1030: 25.820 distance: 1030 - 1031: 38.685 distance: 1030 - 1033: 29.618 distance: 1031 - 1032: 19.503 distance: 1031 - 1035: 9.813 distance: 1033 - 1034: 39.565 distance: 1035 - 1036: 16.204 distance: 1036 - 1037: 6.390 distance: 1036 - 1039: 13.369 distance: 1037 - 1038: 12.781 distance: 1037 - 1041: 12.829 distance: 1039 - 1040: 6.931 distance: 1041 - 1042: 6.219 distance: 1042 - 1043: 4.189 distance: 1042 - 1045: 3.004 distance: 1043 - 1044: 5.146 distance: 1043 - 1047: 6.524 distance: 1045 - 1046: 17.708 distance: 1047 - 1048: 4.226 distance: 1048 - 1049: 4.094 distance: 1048 - 1051: 3.042 distance: 1049 - 1050: 4.097 distance: 1051 - 1052: 10.646 distance: 1052 - 1053: 8.652 distance: 1052 - 1054: 4.449 distance: 1058 - 1072: 3.452 distance: 1061 - 1062: 3.101 distance: 1097 - 1100: 4.519 distance: 1101 - 1102: 7.740 distance: 1101 - 1103: 12.389 distance: 1104 - 1110: 5.528 distance: 1106 - 1107: 3.255 distance: 1108 - 1109: 4.818 distance: 1113 - 1114: 4.093 distance: 1115 - 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