Starting phenix.real_space_refine (version: dev) on Thu Feb 23 02:13:08 2023 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6dv3_8914/02_2023/6dv3_8914.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6dv3_8914/02_2023/6dv3_8914.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.1 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6dv3_8914/02_2023/6dv3_8914.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6dv3_8914/02_2023/6dv3_8914.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6dv3_8914/02_2023/6dv3_8914.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6dv3_8914/02_2023/6dv3_8914.pdb" } resolution = 4.1 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.020 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 Process input model Symmetric amino acids flipped None Time to flip residues: 0.16s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-4877/modules/chem_data/mon_lib" Total number of atoms: 57975 Number of models: 1 Model: "" Number of chains: 15 Chain: "A" Number of atoms: 3865 Number of conformers: 1 Conformer: "" Number of residues, atoms: 500, 3865 Classifications: {'peptide': 500} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 480} Chain breaks: 1 Unresolved non-hydrogen bonds: 38 Unresolved non-hydrogen angles: 45 Unresolved non-hydrogen dihedrals: 31 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 1, 'ARG:plan': 2, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 25 Chain: "B" Number of atoms: 3865 Number of conformers: 1 Conformer: "" Number of residues, atoms: 500, 3865 Classifications: {'peptide': 500} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 480} Chain breaks: 1 Unresolved non-hydrogen bonds: 38 Unresolved non-hydrogen angles: 45 Unresolved non-hydrogen dihedrals: 31 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 1, 'ARG:plan': 2, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 25 Chain: "C" Number of atoms: 3865 Number of conformers: 1 Conformer: "" Number of residues, atoms: 500, 3865 Classifications: {'peptide': 500} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 480} Chain breaks: 1 Unresolved non-hydrogen bonds: 38 Unresolved non-hydrogen angles: 45 Unresolved non-hydrogen dihedrals: 31 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 1, 'ARG:plan': 2, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 25 Chain: "D" Number of atoms: 3865 Number of conformers: 1 Conformer: "" Number of residues, atoms: 500, 3865 Classifications: {'peptide': 500} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 480} Chain breaks: 1 Unresolved non-hydrogen bonds: 38 Unresolved non-hydrogen angles: 45 Unresolved non-hydrogen dihedrals: 31 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 1, 'ARG:plan': 2, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 25 Chain: "E" Number of atoms: 3865 Number of conformers: 1 Conformer: "" Number of residues, atoms: 500, 3865 Classifications: {'peptide': 500} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 480} Chain breaks: 1 Unresolved non-hydrogen bonds: 38 Unresolved non-hydrogen angles: 45 Unresolved non-hydrogen dihedrals: 31 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 1, 'ARG:plan': 2, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 25 Chain: "F" Number of atoms: 3865 Number of conformers: 1 Conformer: "" Number of residues, atoms: 500, 3865 Classifications: {'peptide': 500} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 480} Chain breaks: 1 Unresolved non-hydrogen bonds: 38 Unresolved non-hydrogen angles: 45 Unresolved non-hydrogen dihedrals: 31 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 1, 'ARG:plan': 2, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 25 Chain: "G" Number of atoms: 3865 Number of conformers: 1 Conformer: "" Number of residues, atoms: 500, 3865 Classifications: {'peptide': 500} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 480} Chain breaks: 1 Unresolved non-hydrogen bonds: 38 Unresolved non-hydrogen angles: 45 Unresolved non-hydrogen dihedrals: 31 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 1, 'ARG:plan': 2, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 25 Chain: "H" Number of atoms: 3865 Number of conformers: 1 Conformer: "" Number of residues, atoms: 500, 3865 Classifications: {'peptide': 500} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 480} Chain breaks: 1 Unresolved non-hydrogen bonds: 38 Unresolved non-hydrogen angles: 45 Unresolved non-hydrogen dihedrals: 31 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 1, 'ARG:plan': 2, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 25 Chain: "I" Number of atoms: 3865 Number of conformers: 1 Conformer: "" Number of residues, atoms: 500, 3865 Classifications: {'peptide': 500} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 480} Chain breaks: 1 Unresolved non-hydrogen bonds: 38 Unresolved non-hydrogen angles: 45 Unresolved non-hydrogen dihedrals: 31 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 1, 'ARG:plan': 2, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 25 Chain: "J" Number of atoms: 3865 Number of conformers: 1 Conformer: "" Number of residues, atoms: 500, 3865 Classifications: {'peptide': 500} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 480} Chain breaks: 1 Unresolved non-hydrogen bonds: 38 Unresolved non-hydrogen angles: 45 Unresolved non-hydrogen dihedrals: 31 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 1, 'ARG:plan': 2, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 25 Chain: "K" Number of atoms: 3865 Number of conformers: 1 Conformer: "" Number of residues, atoms: 500, 3865 Classifications: {'peptide': 500} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 480} Chain breaks: 1 Unresolved non-hydrogen bonds: 38 Unresolved non-hydrogen angles: 45 Unresolved non-hydrogen dihedrals: 31 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 1, 'ARG:plan': 2, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 25 Chain: "L" Number of atoms: 3865 Number of conformers: 1 Conformer: "" Number of residues, atoms: 500, 3865 Classifications: {'peptide': 500} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 480} Chain breaks: 1 Unresolved non-hydrogen bonds: 38 Unresolved non-hydrogen angles: 45 Unresolved non-hydrogen dihedrals: 31 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 1, 'ARG:plan': 2, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 25 Chain: "M" Number of atoms: 3865 Number of conformers: 1 Conformer: "" Number of residues, atoms: 500, 3865 Classifications: {'peptide': 500} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 480} Chain breaks: 1 Unresolved non-hydrogen bonds: 38 Unresolved non-hydrogen angles: 45 Unresolved non-hydrogen dihedrals: 31 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 1, 'ARG:plan': 2, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 25 Chain: "N" Number of atoms: 3865 Number of conformers: 1 Conformer: "" Number of residues, atoms: 500, 3865 Classifications: {'peptide': 500} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 480} Chain breaks: 1 Unresolved non-hydrogen bonds: 38 Unresolved non-hydrogen angles: 45 Unresolved non-hydrogen dihedrals: 31 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 1, 'ARG:plan': 2, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 25 Chain: "O" Number of atoms: 3865 Number of conformers: 1 Conformer: "" Number of residues, atoms: 500, 3865 Classifications: {'peptide': 500} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 480} Chain breaks: 1 Unresolved non-hydrogen bonds: 38 Unresolved non-hydrogen angles: 45 Unresolved non-hydrogen dihedrals: 31 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 1, 'ARG:plan': 2, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 25 Time building chain proxies: 24.42, per 1000 atoms: 0.42 Number of scatterers: 57975 At special positions: 0 Unit cell: (162.75, 164.5, 192.5, 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 195 16.00 O 11085 8.00 N 10005 7.00 C 36690 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 20.11 Conformation dependent library (CDL) restraints added in 7.0 seconds 14880 Ramachandran restraints generated. 7440 Oldfield, 0 Emsley, 7440 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 13950 Finding SS restraints... Secondary structure from input PDB file: 225 helices and 110 sheets defined 25.6% alpha, 57.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 3.93 Creating SS restraints... Processing helix chain 'A' and resid 42 through 53 removed outlier: 3.629A pdb=" N ALA A 50 " --> pdb=" O PHE A 46 " (cutoff:3.500A) Processing helix chain 'A' and resid 76 through 85 removed outlier: 3.657A pdb=" N LEU A 81 " --> pdb=" O PRO A 77 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N GLU A 82 " --> pdb=" O ASN A 78 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N LYS A 83 " --> pdb=" O ALA A 79 " (cutoff:3.500A) Processing helix chain 'A' and resid 105 through 107 No H-bonds generated for 'chain 'A' and resid 105 through 107' Processing helix chain 'A' and resid 118 through 130 removed outlier: 3.611A pdb=" N ASN A 124 " --> pdb=" O ASN A 120 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N PHE A 125 " --> pdb=" O GLU A 121 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N LEU A 126 " --> pdb=" O PHE A 122 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N LYS A 127 " --> pdb=" O ASN A 123 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ARG A 128 " --> pdb=" O ASN A 124 " (cutoff:3.500A) Processing helix chain 'A' and resid 152 through 173 removed outlier: 3.529A pdb=" N VAL A 159 " --> pdb=" O TYR A 155 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ASN A 161 " --> pdb=" O ASP A 157 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR A 164 " --> pdb=" O VAL A 160 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLN A 169 " --> pdb=" O MET A 165 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N ASN A 170 " --> pdb=" O MET A 166 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N GLY A 172 " --> pdb=" O LYS A 168 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ILE A 173 " --> pdb=" O GLN A 169 " (cutoff:3.500A) Processing helix chain 'A' and resid 206 through 215 removed outlier: 3.527A pdb=" N ALA A 210 " --> pdb=" O GLY A 206 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N GLU A 212 " --> pdb=" O ALA A 208 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N LEU A 215 " --> pdb=" O ILE A 211 " (cutoff:3.500A) Processing helix chain 'A' and resid 253 through 258 Processing helix chain 'A' and resid 263 through 267 Processing helix chain 'A' and resid 273 through 275 No H-bonds generated for 'chain 'A' and resid 273 through 275' Processing helix chain 'A' and resid 285 through 296 removed outlier: 3.919A pdb=" N GLU A 291 " --> pdb=" O VAL A 287 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N LEU A 293 " --> pdb=" O PHE A 289 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ALA A 296 " --> pdb=" O MET A 292 " (cutoff:3.500A) Processing helix chain 'A' and resid 343 through 347 Processing helix chain 'A' and resid 442 through 447 removed outlier: 4.273A pdb=" N LEU A 447 " --> pdb=" O SER A 443 " (cutoff:3.500A) Processing helix chain 'A' and resid 493 through 497 Processing helix chain 'A' and resid 525 through 534 removed outlier: 3.609A pdb=" N ASN A 531 " --> pdb=" O SER A 527 " (cutoff:3.500A) Processing helix chain 'A' and resid 547 through 552 Processing helix chain 'B' and resid 42 through 53 removed outlier: 3.629A pdb=" N ALA B 50 " --> pdb=" O PHE B 46 " (cutoff:3.500A) Processing helix chain 'B' and resid 76 through 85 removed outlier: 3.657A pdb=" N LEU B 81 " --> pdb=" O PRO B 77 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N GLU B 82 " --> pdb=" O ASN B 78 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N LYS B 83 " --> pdb=" O ALA B 79 " (cutoff:3.500A) Processing helix chain 'B' and resid 105 through 107 No H-bonds generated for 'chain 'B' and resid 105 through 107' Processing helix chain 'B' and resid 118 through 130 removed outlier: 3.612A pdb=" N ASN B 124 " --> pdb=" O ASN B 120 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N PHE B 125 " --> pdb=" O GLU B 121 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N LEU B 126 " --> pdb=" O PHE B 122 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N LYS B 127 " --> pdb=" O ASN B 123 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG B 128 " --> pdb=" O ASN B 124 " (cutoff:3.500A) Processing helix chain 'B' and resid 152 through 173 removed outlier: 3.529A pdb=" N VAL B 159 " --> pdb=" O TYR B 155 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ASN B 161 " --> pdb=" O ASP B 157 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR B 164 " --> pdb=" O VAL B 160 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLN B 169 " --> pdb=" O MET B 165 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N ASN B 170 " --> pdb=" O MET B 166 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N GLY B 172 " --> pdb=" O LYS B 168 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ILE B 173 " --> pdb=" O GLN B 169 " (cutoff:3.500A) Processing helix chain 'B' and resid 206 through 215 removed outlier: 3.526A pdb=" N ALA B 210 " --> pdb=" O GLY B 206 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N GLU B 212 " --> pdb=" O ALA B 208 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU B 215 " --> pdb=" O ILE B 211 " (cutoff:3.500A) Processing helix chain 'B' and resid 253 through 258 Processing helix chain 'B' and resid 263 through 267 Processing helix chain 'B' and resid 273 through 275 No H-bonds generated for 'chain 'B' and resid 273 through 275' Processing helix chain 'B' and resid 285 through 296 removed outlier: 3.919A pdb=" N GLU B 291 " --> pdb=" O VAL B 287 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N LEU B 293 " --> pdb=" O PHE B 289 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ALA B 296 " --> pdb=" O MET B 292 " (cutoff:3.500A) Processing helix chain 'B' and resid 343 through 347 Processing helix chain 'B' and resid 442 through 447 removed outlier: 4.273A pdb=" N LEU B 447 " --> pdb=" O SER B 443 " (cutoff:3.500A) Processing helix chain 'B' and resid 493 through 497 Processing helix chain 'B' and resid 525 through 534 removed outlier: 3.609A pdb=" N ASN B 531 " --> pdb=" O SER B 527 " (cutoff:3.500A) Processing helix chain 'B' and resid 547 through 552 Processing helix chain 'C' and resid 42 through 53 removed outlier: 3.629A pdb=" N ALA C 50 " --> pdb=" O PHE C 46 " (cutoff:3.500A) Processing helix chain 'C' and resid 76 through 85 removed outlier: 3.657A pdb=" N LEU C 81 " --> pdb=" O PRO C 77 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N GLU C 82 " --> pdb=" O ASN C 78 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N LYS C 83 " --> pdb=" O ALA C 79 " (cutoff:3.500A) Processing helix chain 'C' and resid 105 through 107 No H-bonds generated for 'chain 'C' and resid 105 through 107' Processing helix chain 'C' and resid 118 through 130 removed outlier: 3.612A pdb=" N ASN C 124 " --> pdb=" O ASN C 120 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N PHE C 125 " --> pdb=" O GLU C 121 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N LEU C 126 " --> pdb=" O PHE C 122 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N LYS C 127 " --> pdb=" O ASN C 123 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ARG C 128 " --> pdb=" O ASN C 124 " (cutoff:3.500A) Processing helix chain 'C' and resid 152 through 173 removed outlier: 3.529A pdb=" N VAL C 159 " --> pdb=" O TYR C 155 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ASN C 161 " --> pdb=" O ASP C 157 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR C 164 " --> pdb=" O VAL C 160 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLN C 169 " --> pdb=" O MET C 165 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N ASN C 170 " --> pdb=" O MET C 166 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N GLY C 172 " --> pdb=" O LYS C 168 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ILE C 173 " --> pdb=" O GLN C 169 " (cutoff:3.500A) Processing helix chain 'C' and resid 206 through 215 removed outlier: 3.527A pdb=" N ALA C 210 " --> pdb=" O GLY C 206 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N GLU C 212 " --> pdb=" O ALA C 208 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU C 215 " --> pdb=" O ILE C 211 " (cutoff:3.500A) Processing helix chain 'C' and resid 253 through 258 Processing helix chain 'C' and resid 263 through 267 Processing helix chain 'C' and resid 273 through 275 No H-bonds generated for 'chain 'C' and resid 273 through 275' Processing helix chain 'C' and resid 285 through 296 removed outlier: 3.920A pdb=" N GLU C 291 " --> pdb=" O VAL C 287 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N LEU C 293 " --> pdb=" O PHE C 289 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N ALA C 296 " --> pdb=" O MET C 292 " (cutoff:3.500A) Processing helix chain 'C' and resid 343 through 347 Processing helix chain 'C' and resid 442 through 447 removed outlier: 4.273A pdb=" N LEU C 447 " --> pdb=" O SER C 443 " (cutoff:3.500A) Processing helix chain 'C' and resid 493 through 497 Processing helix chain 'C' and resid 525 through 534 removed outlier: 3.609A pdb=" N ASN C 531 " --> pdb=" O SER C 527 " (cutoff:3.500A) Processing helix chain 'C' and resid 547 through 552 Processing helix chain 'D' and resid 42 through 53 removed outlier: 3.629A pdb=" N ALA D 50 " --> pdb=" O PHE D 46 " (cutoff:3.500A) Processing helix chain 'D' and resid 76 through 85 removed outlier: 3.657A pdb=" N LEU D 81 " --> pdb=" O PRO D 77 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N GLU D 82 " --> pdb=" O ASN D 78 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N LYS D 83 " --> pdb=" O ALA D 79 " (cutoff:3.500A) Processing helix chain 'D' and resid 105 through 107 No H-bonds generated for 'chain 'D' and resid 105 through 107' Processing helix chain 'D' and resid 118 through 130 removed outlier: 3.612A pdb=" N ASN D 124 " --> pdb=" O ASN D 120 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N PHE D 125 " --> pdb=" O GLU D 121 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N LEU D 126 " --> pdb=" O PHE D 122 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N LYS D 127 " --> pdb=" O ASN D 123 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG D 128 " --> pdb=" O ASN D 124 " (cutoff:3.500A) Processing helix chain 'D' and resid 152 through 173 removed outlier: 3.529A pdb=" N VAL D 159 " --> pdb=" O TYR D 155 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ASN D 161 " --> pdb=" O ASP D 157 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR D 164 " --> pdb=" O VAL D 160 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLN D 169 " --> pdb=" O MET D 165 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ASN D 170 " --> pdb=" O MET D 166 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N GLY D 172 " --> pdb=" O LYS D 168 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ILE D 173 " --> pdb=" O GLN D 169 " (cutoff:3.500A) Processing helix chain 'D' and resid 206 through 215 removed outlier: 3.526A pdb=" N ALA D 210 " --> pdb=" O GLY D 206 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N GLU D 212 " --> pdb=" O ALA D 208 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N LEU D 215 " --> pdb=" O ILE D 211 " (cutoff:3.500A) Processing helix chain 'D' and resid 253 through 258 Processing helix chain 'D' and resid 263 through 267 Processing helix chain 'D' and resid 273 through 275 No H-bonds generated for 'chain 'D' and resid 273 through 275' Processing helix chain 'D' and resid 285 through 296 removed outlier: 3.920A pdb=" N GLU D 291 " --> pdb=" O VAL D 287 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N LEU D 293 " --> pdb=" O PHE D 289 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ALA D 296 " --> pdb=" O MET D 292 " (cutoff:3.500A) Processing helix chain 'D' and resid 343 through 347 Processing helix chain 'D' and resid 442 through 447 removed outlier: 4.274A pdb=" N LEU D 447 " --> pdb=" O SER D 443 " (cutoff:3.500A) Processing helix chain 'D' and resid 493 through 497 Processing helix chain 'D' and resid 525 through 534 removed outlier: 3.609A pdb=" N ASN D 531 " --> pdb=" O SER D 527 " (cutoff:3.500A) Processing helix chain 'D' and resid 547 through 552 Processing helix chain 'E' and resid 42 through 53 removed outlier: 3.630A pdb=" N ALA E 50 " --> pdb=" O PHE E 46 " (cutoff:3.500A) Processing helix chain 'E' and resid 76 through 85 removed outlier: 3.657A pdb=" N LEU E 81 " --> pdb=" O PRO E 77 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N GLU E 82 " --> pdb=" O ASN E 78 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N LYS E 83 " --> pdb=" O ALA E 79 " (cutoff:3.500A) Processing helix chain 'E' and resid 105 through 107 No H-bonds generated for 'chain 'E' and resid 105 through 107' Processing helix chain 'E' and resid 118 through 130 removed outlier: 3.611A pdb=" N ASN E 124 " --> pdb=" O ASN E 120 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N PHE E 125 " --> pdb=" O GLU E 121 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N LEU E 126 " --> pdb=" O PHE E 122 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N LYS E 127 " --> pdb=" O ASN E 123 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ARG E 128 " --> pdb=" O ASN E 124 " (cutoff:3.500A) Processing helix chain 'E' and resid 152 through 173 removed outlier: 3.529A pdb=" N VAL E 159 " --> pdb=" O TYR E 155 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ASN E 161 " --> pdb=" O ASP E 157 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR E 164 " --> pdb=" O VAL E 160 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLN E 169 " --> pdb=" O MET E 165 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N ASN E 170 " --> pdb=" O MET E 166 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N GLY E 172 " --> pdb=" O LYS E 168 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ILE E 173 " --> pdb=" O GLN E 169 " (cutoff:3.500A) Processing helix chain 'E' and resid 206 through 215 removed outlier: 3.526A pdb=" N ALA E 210 " --> pdb=" O GLY E 206 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N GLU E 212 " --> pdb=" O ALA E 208 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU E 215 " --> pdb=" O ILE E 211 " (cutoff:3.500A) Processing helix chain 'E' and resid 253 through 258 Processing helix chain 'E' and resid 263 through 267 Processing helix chain 'E' and resid 273 through 275 No H-bonds generated for 'chain 'E' and resid 273 through 275' Processing helix chain 'E' and resid 285 through 296 removed outlier: 3.919A pdb=" N GLU E 291 " --> pdb=" O VAL E 287 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU E 293 " --> pdb=" O PHE E 289 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ALA E 296 " --> pdb=" O MET E 292 " (cutoff:3.500A) Processing helix chain 'E' and resid 343 through 347 Processing helix chain 'E' and resid 442 through 447 removed outlier: 4.273A pdb=" N LEU E 447 " --> pdb=" O SER E 443 " (cutoff:3.500A) Processing helix chain 'E' and resid 493 through 497 Processing helix chain 'E' and resid 525 through 534 removed outlier: 3.609A pdb=" N ASN E 531 " --> pdb=" O SER E 527 " (cutoff:3.500A) Processing helix chain 'E' and resid 547 through 552 Processing helix chain 'F' and resid 42 through 53 removed outlier: 3.629A pdb=" N ALA F 50 " --> pdb=" O PHE F 46 " (cutoff:3.500A) Processing helix chain 'F' and resid 76 through 85 removed outlier: 3.657A pdb=" N LEU F 81 " --> pdb=" O PRO F 77 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N GLU F 82 " --> pdb=" O ASN F 78 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N LYS F 83 " --> pdb=" O ALA F 79 " (cutoff:3.500A) Processing helix chain 'F' and resid 105 through 107 No H-bonds generated for 'chain 'F' and resid 105 through 107' Processing helix chain 'F' and resid 118 through 130 removed outlier: 3.611A pdb=" N ASN F 124 " --> pdb=" O ASN F 120 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N PHE F 125 " --> pdb=" O GLU F 121 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N LEU F 126 " --> pdb=" O PHE F 122 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N LYS F 127 " --> pdb=" O ASN F 123 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ARG F 128 " --> pdb=" O ASN F 124 " (cutoff:3.500A) Processing helix chain 'F' and resid 152 through 173 removed outlier: 3.528A pdb=" N VAL F 159 " --> pdb=" O TYR F 155 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ASN F 161 " --> pdb=" O ASP F 157 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR F 164 " --> pdb=" O VAL F 160 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLN F 169 " --> pdb=" O MET F 165 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N ASN F 170 " --> pdb=" O MET F 166 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N GLY F 172 " --> pdb=" O LYS F 168 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ILE F 173 " --> pdb=" O GLN F 169 " (cutoff:3.500A) Processing helix chain 'F' and resid 206 through 215 removed outlier: 3.526A pdb=" N ALA F 210 " --> pdb=" O GLY F 206 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N GLU F 212 " --> pdb=" O ALA F 208 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N LEU F 215 " --> pdb=" O ILE F 211 " (cutoff:3.500A) Processing helix chain 'F' and resid 253 through 258 Processing helix chain 'F' and resid 263 through 267 Processing helix chain 'F' and resid 273 through 275 No H-bonds generated for 'chain 'F' and resid 273 through 275' Processing helix chain 'F' and resid 285 through 296 removed outlier: 3.920A pdb=" N GLU F 291 " --> pdb=" O VAL F 287 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N LEU F 293 " --> pdb=" O PHE F 289 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ALA F 296 " --> pdb=" O MET F 292 " (cutoff:3.500A) Processing helix chain 'F' and resid 343 through 347 Processing helix chain 'F' and resid 442 through 447 removed outlier: 4.273A pdb=" N LEU F 447 " --> pdb=" O SER F 443 " (cutoff:3.500A) Processing helix chain 'F' and resid 493 through 497 Processing helix chain 'F' and resid 525 through 534 removed outlier: 3.610A pdb=" N ASN F 531 " --> pdb=" O SER F 527 " (cutoff:3.500A) Processing helix chain 'F' and resid 547 through 552 Processing helix chain 'G' and resid 42 through 53 removed outlier: 3.630A pdb=" N ALA G 50 " --> pdb=" O PHE G 46 " (cutoff:3.500A) Processing helix chain 'G' and resid 76 through 85 removed outlier: 3.656A pdb=" N LEU G 81 " --> pdb=" O PRO G 77 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N GLU G 82 " --> pdb=" O ASN G 78 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N LYS G 83 " --> pdb=" O ALA G 79 " (cutoff:3.500A) Processing helix chain 'G' and resid 105 through 107 No H-bonds generated for 'chain 'G' and resid 105 through 107' Processing helix chain 'G' and resid 118 through 130 removed outlier: 3.612A pdb=" N ASN G 124 " --> pdb=" O ASN G 120 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N PHE G 125 " --> pdb=" O GLU G 121 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N LEU G 126 " --> pdb=" O PHE G 122 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N LYS G 127 " --> pdb=" O ASN G 123 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ARG G 128 " --> pdb=" O ASN G 124 " (cutoff:3.500A) Processing helix chain 'G' and resid 152 through 173 removed outlier: 3.529A pdb=" N VAL G 159 " --> pdb=" O TYR G 155 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ASN G 161 " --> pdb=" O ASP G 157 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N THR G 164 " --> pdb=" O VAL G 160 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLN G 169 " --> pdb=" O MET G 165 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N ASN G 170 " --> pdb=" O MET G 166 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N GLY G 172 " --> pdb=" O LYS G 168 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ILE G 173 " --> pdb=" O GLN G 169 " (cutoff:3.500A) Processing helix chain 'G' and resid 206 through 215 removed outlier: 3.526A pdb=" N ALA G 210 " --> pdb=" O GLY G 206 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N GLU G 212 " --> pdb=" O ALA G 208 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N LEU G 215 " --> pdb=" O ILE G 211 " (cutoff:3.500A) Processing helix chain 'G' and resid 253 through 258 Processing helix chain 'G' and resid 263 through 267 Processing helix chain 'G' and resid 273 through 275 No H-bonds generated for 'chain 'G' and resid 273 through 275' Processing helix chain 'G' and resid 285 through 296 removed outlier: 3.919A pdb=" N GLU G 291 " --> pdb=" O VAL G 287 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU G 293 " --> pdb=" O PHE G 289 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ALA G 296 " --> pdb=" O MET G 292 " (cutoff:3.500A) Processing helix chain 'G' and resid 343 through 347 Processing helix chain 'G' and resid 442 through 447 removed outlier: 4.273A pdb=" N LEU G 447 " --> pdb=" O SER G 443 " (cutoff:3.500A) Processing helix chain 'G' and resid 493 through 497 Processing helix chain 'G' and resid 525 through 534 removed outlier: 3.609A pdb=" N ASN G 531 " --> pdb=" O SER G 527 " (cutoff:3.500A) Processing helix chain 'G' and resid 547 through 552 Processing helix chain 'H' and resid 42 through 53 removed outlier: 3.629A pdb=" N ALA H 50 " --> pdb=" O PHE H 46 " (cutoff:3.500A) Processing helix chain 'H' and resid 76 through 85 removed outlier: 3.657A pdb=" N LEU H 81 " --> pdb=" O PRO H 77 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N GLU H 82 " --> pdb=" O ASN H 78 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N LYS H 83 " --> pdb=" O ALA H 79 " (cutoff:3.500A) Processing helix chain 'H' and resid 105 through 107 No H-bonds generated for 'chain 'H' and resid 105 through 107' Processing helix chain 'H' and resid 118 through 130 removed outlier: 3.611A pdb=" N ASN H 124 " --> pdb=" O ASN H 120 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N PHE H 125 " --> pdb=" O GLU H 121 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N LEU H 126 " --> pdb=" O PHE H 122 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N LYS H 127 " --> pdb=" O ASN H 123 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG H 128 " --> pdb=" O ASN H 124 " (cutoff:3.500A) Processing helix chain 'H' and resid 152 through 173 removed outlier: 3.530A pdb=" N VAL H 159 " --> pdb=" O TYR H 155 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ASN H 161 " --> pdb=" O ASP H 157 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR H 164 " --> pdb=" O VAL H 160 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLN H 169 " --> pdb=" O MET H 165 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N ASN H 170 " --> pdb=" O MET H 166 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N GLY H 172 " --> pdb=" O LYS H 168 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ILE H 173 " --> pdb=" O GLN H 169 " (cutoff:3.500A) Processing helix chain 'H' and resid 206 through 215 removed outlier: 3.526A pdb=" N ALA H 210 " --> pdb=" O GLY H 206 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N GLU H 212 " --> pdb=" O ALA H 208 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU H 215 " --> pdb=" O ILE H 211 " (cutoff:3.500A) Processing helix chain 'H' and resid 253 through 258 Processing helix chain 'H' and resid 263 through 267 Processing helix chain 'H' and resid 273 through 275 No H-bonds generated for 'chain 'H' and resid 273 through 275' Processing helix chain 'H' and resid 285 through 296 removed outlier: 3.920A pdb=" N GLU H 291 " --> pdb=" O VAL H 287 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N LEU H 293 " --> pdb=" O PHE H 289 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ALA H 296 " --> pdb=" O MET H 292 " (cutoff:3.500A) Processing helix chain 'H' and resid 343 through 347 Processing helix chain 'H' and resid 442 through 447 removed outlier: 4.274A pdb=" N LEU H 447 " --> pdb=" O SER H 443 " (cutoff:3.500A) Processing helix chain 'H' and resid 493 through 497 Processing helix chain 'H' and resid 525 through 534 removed outlier: 3.610A pdb=" N ASN H 531 " --> pdb=" O SER H 527 " (cutoff:3.500A) Processing helix chain 'H' and resid 547 through 552 Processing helix chain 'I' and resid 42 through 53 removed outlier: 3.629A pdb=" N ALA I 50 " --> pdb=" O PHE I 46 " (cutoff:3.500A) Processing helix chain 'I' and resid 76 through 85 removed outlier: 3.657A pdb=" N LEU I 81 " --> pdb=" O PRO I 77 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N GLU I 82 " --> pdb=" O ASN I 78 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N LYS I 83 " --> pdb=" O ALA I 79 " (cutoff:3.500A) Processing helix chain 'I' and resid 105 through 107 No H-bonds generated for 'chain 'I' and resid 105 through 107' Processing helix chain 'I' and resid 118 through 130 removed outlier: 3.611A pdb=" N ASN I 124 " --> pdb=" O ASN I 120 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N PHE I 125 " --> pdb=" O GLU I 121 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N LEU I 126 " --> pdb=" O PHE I 122 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N LYS I 127 " --> pdb=" O ASN I 123 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ARG I 128 " --> pdb=" O ASN I 124 " (cutoff:3.500A) Processing helix chain 'I' and resid 152 through 173 removed outlier: 3.530A pdb=" N VAL I 159 " --> pdb=" O TYR I 155 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ASN I 161 " --> pdb=" O ASP I 157 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N THR I 164 " --> pdb=" O VAL I 160 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N GLN I 169 " --> pdb=" O MET I 165 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N ASN I 170 " --> pdb=" O MET I 166 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N GLY I 172 " --> pdb=" O LYS I 168 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ILE I 173 " --> pdb=" O GLN I 169 " (cutoff:3.500A) Processing helix chain 'I' and resid 206 through 215 removed outlier: 3.526A pdb=" N ALA I 210 " --> pdb=" O GLY I 206 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N GLU I 212 " --> pdb=" O ALA I 208 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N LEU I 215 " --> pdb=" O ILE I 211 " (cutoff:3.500A) Processing helix chain 'I' and resid 253 through 258 Processing helix chain 'I' and resid 263 through 267 Processing helix chain 'I' and resid 273 through 275 No H-bonds generated for 'chain 'I' and resid 273 through 275' Processing helix chain 'I' and resid 285 through 296 removed outlier: 3.920A pdb=" N GLU I 291 " --> pdb=" O VAL I 287 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU I 293 " --> pdb=" O PHE I 289 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N ALA I 296 " --> pdb=" O MET I 292 " (cutoff:3.500A) Processing helix chain 'I' and resid 343 through 347 Processing helix chain 'I' and resid 442 through 447 removed outlier: 4.273A pdb=" N LEU I 447 " --> pdb=" O SER I 443 " (cutoff:3.500A) Processing helix chain 'I' and resid 493 through 497 Processing helix chain 'I' and resid 525 through 534 removed outlier: 3.609A pdb=" N ASN I 531 " --> pdb=" O SER I 527 " (cutoff:3.500A) Processing helix chain 'I' and resid 547 through 552 Processing helix chain 'J' and resid 42 through 53 removed outlier: 3.629A pdb=" N ALA J 50 " --> pdb=" O PHE J 46 " (cutoff:3.500A) Processing helix chain 'J' and resid 76 through 85 removed outlier: 3.657A pdb=" N LEU J 81 " --> pdb=" O PRO J 77 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N GLU J 82 " --> pdb=" O ASN J 78 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N LYS J 83 " --> pdb=" O ALA J 79 " (cutoff:3.500A) Processing helix chain 'J' and resid 105 through 107 No H-bonds generated for 'chain 'J' and resid 105 through 107' Processing helix chain 'J' and resid 118 through 130 removed outlier: 3.612A pdb=" N ASN J 124 " --> pdb=" O ASN J 120 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N PHE J 125 " --> pdb=" O GLU J 121 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N LEU J 126 " --> pdb=" O PHE J 122 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N LYS J 127 " --> pdb=" O ASN J 123 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ARG J 128 " --> pdb=" O ASN J 124 " (cutoff:3.500A) Processing helix chain 'J' and resid 152 through 173 removed outlier: 3.530A pdb=" N VAL J 159 " --> pdb=" O TYR J 155 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ASN J 161 " --> pdb=" O ASP J 157 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR J 164 " --> pdb=" O VAL J 160 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLN J 169 " --> pdb=" O MET J 165 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N ASN J 170 " --> pdb=" O MET J 166 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N GLY J 172 " --> pdb=" O LYS J 168 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ILE J 173 " --> pdb=" O GLN J 169 " (cutoff:3.500A) Processing helix chain 'J' and resid 206 through 215 removed outlier: 3.527A pdb=" N ALA J 210 " --> pdb=" O GLY J 206 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N GLU J 212 " --> pdb=" O ALA J 208 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N LEU J 215 " --> pdb=" O ILE J 211 " (cutoff:3.500A) Processing helix chain 'J' and resid 253 through 258 Processing helix chain 'J' and resid 263 through 267 Processing helix chain 'J' and resid 273 through 275 No H-bonds generated for 'chain 'J' and resid 273 through 275' Processing helix chain 'J' and resid 285 through 296 removed outlier: 3.920A pdb=" N GLU J 291 " --> pdb=" O VAL J 287 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU J 293 " --> pdb=" O PHE J 289 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ALA J 296 " --> pdb=" O MET J 292 " (cutoff:3.500A) Processing helix chain 'J' and resid 343 through 347 Processing helix chain 'J' and resid 442 through 447 removed outlier: 4.274A pdb=" N LEU J 447 " --> pdb=" O SER J 443 " (cutoff:3.500A) Processing helix chain 'J' and resid 493 through 497 Processing helix chain 'J' and resid 525 through 534 removed outlier: 3.609A pdb=" N ASN J 531 " --> pdb=" O SER J 527 " (cutoff:3.500A) Processing helix chain 'J' and resid 547 through 552 Processing helix chain 'K' and resid 42 through 53 removed outlier: 3.629A pdb=" N ALA K 50 " --> pdb=" O PHE K 46 " (cutoff:3.500A) Processing helix chain 'K' and resid 76 through 85 removed outlier: 3.657A pdb=" N LEU K 81 " --> pdb=" O PRO K 77 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N GLU K 82 " --> pdb=" O ASN K 78 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N LYS K 83 " --> pdb=" O ALA K 79 " (cutoff:3.500A) Processing helix chain 'K' and resid 105 through 107 No H-bonds generated for 'chain 'K' and resid 105 through 107' Processing helix chain 'K' and resid 118 through 130 removed outlier: 3.612A pdb=" N ASN K 124 " --> pdb=" O ASN K 120 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N PHE K 125 " --> pdb=" O GLU K 121 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N LEU K 126 " --> pdb=" O PHE K 122 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N LYS K 127 " --> pdb=" O ASN K 123 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ARG K 128 " --> pdb=" O ASN K 124 " (cutoff:3.500A) Processing helix chain 'K' and resid 152 through 173 removed outlier: 3.529A pdb=" N VAL K 159 " --> pdb=" O TYR K 155 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ASN K 161 " --> pdb=" O ASP K 157 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR K 164 " --> pdb=" O VAL K 160 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLN K 169 " --> pdb=" O MET K 165 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N ASN K 170 " --> pdb=" O MET K 166 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N GLY K 172 " --> pdb=" O LYS K 168 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ILE K 173 " --> pdb=" O GLN K 169 " (cutoff:3.500A) Processing helix chain 'K' and resid 206 through 215 removed outlier: 3.526A pdb=" N ALA K 210 " --> pdb=" O GLY K 206 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N GLU K 212 " --> pdb=" O ALA K 208 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU K 215 " --> pdb=" O ILE K 211 " (cutoff:3.500A) Processing helix chain 'K' and resid 253 through 258 Processing helix chain 'K' and resid 263 through 267 Processing helix chain 'K' and resid 273 through 275 No H-bonds generated for 'chain 'K' and resid 273 through 275' Processing helix chain 'K' and resid 285 through 296 removed outlier: 3.919A pdb=" N GLU K 291 " --> pdb=" O VAL K 287 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N LEU K 293 " --> pdb=" O PHE K 289 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N ALA K 296 " --> pdb=" O MET K 292 " (cutoff:3.500A) Processing helix chain 'K' and resid 343 through 347 Processing helix chain 'K' and resid 442 through 447 removed outlier: 4.273A pdb=" N LEU K 447 " --> pdb=" O SER K 443 " (cutoff:3.500A) Processing helix chain 'K' and resid 493 through 497 Processing helix chain 'K' and resid 525 through 534 removed outlier: 3.610A pdb=" N ASN K 531 " --> pdb=" O SER K 527 " (cutoff:3.500A) Processing helix chain 'K' and resid 547 through 552 Processing helix chain 'L' and resid 42 through 53 removed outlier: 3.630A pdb=" N ALA L 50 " --> pdb=" O PHE L 46 " (cutoff:3.500A) Processing helix chain 'L' and resid 76 through 85 removed outlier: 3.657A pdb=" N LEU L 81 " --> pdb=" O PRO L 77 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N GLU L 82 " --> pdb=" O ASN L 78 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N LYS L 83 " --> pdb=" O ALA L 79 " (cutoff:3.500A) Processing helix chain 'L' and resid 105 through 107 No H-bonds generated for 'chain 'L' and resid 105 through 107' Processing helix chain 'L' and resid 118 through 130 removed outlier: 3.611A pdb=" N ASN L 124 " --> pdb=" O ASN L 120 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N PHE L 125 " --> pdb=" O GLU L 121 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N LEU L 126 " --> pdb=" O PHE L 122 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N LYS L 127 " --> pdb=" O ASN L 123 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG L 128 " --> pdb=" O ASN L 124 " (cutoff:3.500A) Processing helix chain 'L' and resid 152 through 173 removed outlier: 3.530A pdb=" N VAL L 159 " --> pdb=" O TYR L 155 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ASN L 161 " --> pdb=" O ASP L 157 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR L 164 " --> pdb=" O VAL L 160 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLN L 169 " --> pdb=" O MET L 165 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N ASN L 170 " --> pdb=" O MET L 166 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N GLY L 172 " --> pdb=" O LYS L 168 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ILE L 173 " --> pdb=" O GLN L 169 " (cutoff:3.500A) Processing helix chain 'L' and resid 206 through 215 removed outlier: 3.527A pdb=" N ALA L 210 " --> pdb=" O GLY L 206 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N GLU L 212 " --> pdb=" O ALA L 208 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N LEU L 215 " --> pdb=" O ILE L 211 " (cutoff:3.500A) Processing helix chain 'L' and resid 253 through 258 Processing helix chain 'L' and resid 263 through 267 Processing helix chain 'L' and resid 273 through 275 No H-bonds generated for 'chain 'L' and resid 273 through 275' Processing helix chain 'L' and resid 285 through 296 removed outlier: 3.919A pdb=" N GLU L 291 " --> pdb=" O VAL L 287 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU L 293 " --> pdb=" O PHE L 289 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N ALA L 296 " --> pdb=" O MET L 292 " (cutoff:3.500A) Processing helix chain 'L' and resid 343 through 347 Processing helix chain 'L' and resid 442 through 447 removed outlier: 4.274A pdb=" N LEU L 447 " --> pdb=" O SER L 443 " (cutoff:3.500A) Processing helix chain 'L' and resid 493 through 497 Processing helix chain 'L' and resid 525 through 534 removed outlier: 3.610A pdb=" N ASN L 531 " --> pdb=" O SER L 527 " (cutoff:3.500A) Processing helix chain 'L' and resid 547 through 552 Processing helix chain 'M' and resid 42 through 53 removed outlier: 3.630A pdb=" N ALA M 50 " --> pdb=" O PHE M 46 " (cutoff:3.500A) Processing helix chain 'M' and resid 76 through 85 removed outlier: 3.658A pdb=" N LEU M 81 " --> pdb=" O PRO M 77 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N GLU M 82 " --> pdb=" O ASN M 78 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N LYS M 83 " --> pdb=" O ALA M 79 " (cutoff:3.500A) Processing helix chain 'M' and resid 105 through 107 No H-bonds generated for 'chain 'M' and resid 105 through 107' Processing helix chain 'M' and resid 118 through 130 removed outlier: 3.611A pdb=" N ASN M 124 " --> pdb=" O ASN M 120 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N PHE M 125 " --> pdb=" O GLU M 121 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N LEU M 126 " --> pdb=" O PHE M 122 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N LYS M 127 " --> pdb=" O ASN M 123 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG M 128 " --> pdb=" O ASN M 124 " (cutoff:3.500A) Processing helix chain 'M' and resid 152 through 173 removed outlier: 3.529A pdb=" N VAL M 159 " --> pdb=" O TYR M 155 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ASN M 161 " --> pdb=" O ASP M 157 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR M 164 " --> pdb=" O VAL M 160 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLN M 169 " --> pdb=" O MET M 165 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N ASN M 170 " --> pdb=" O MET M 166 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N GLY M 172 " --> pdb=" O LYS M 168 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ILE M 173 " --> pdb=" O GLN M 169 " (cutoff:3.500A) Processing helix chain 'M' and resid 206 through 215 removed outlier: 3.527A pdb=" N ALA M 210 " --> pdb=" O GLY M 206 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N GLU M 212 " --> pdb=" O ALA M 208 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU M 215 " --> pdb=" O ILE M 211 " (cutoff:3.500A) Processing helix chain 'M' and resid 253 through 258 Processing helix chain 'M' and resid 263 through 267 Processing helix chain 'M' and resid 273 through 275 No H-bonds generated for 'chain 'M' and resid 273 through 275' Processing helix chain 'M' and resid 285 through 296 removed outlier: 3.919A pdb=" N GLU M 291 " --> pdb=" O VAL M 287 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N LEU M 293 " --> pdb=" O PHE M 289 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ALA M 296 " --> pdb=" O MET M 292 " (cutoff:3.500A) Processing helix chain 'M' and resid 343 through 347 Processing helix chain 'M' and resid 442 through 447 removed outlier: 4.274A pdb=" N LEU M 447 " --> pdb=" O SER M 443 " (cutoff:3.500A) Processing helix chain 'M' and resid 493 through 497 Processing helix chain 'M' and resid 525 through 534 removed outlier: 3.609A pdb=" N ASN M 531 " --> pdb=" O SER M 527 " (cutoff:3.500A) Processing helix chain 'M' and resid 547 through 552 Processing helix chain 'N' and resid 42 through 53 removed outlier: 3.630A pdb=" N ALA N 50 " --> pdb=" O PHE N 46 " (cutoff:3.500A) Processing helix chain 'N' and resid 76 through 85 removed outlier: 3.657A pdb=" N LEU N 81 " --> pdb=" O PRO N 77 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N GLU N 82 " --> pdb=" O ASN N 78 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N LYS N 83 " --> pdb=" O ALA N 79 " (cutoff:3.500A) Processing helix chain 'N' and resid 105 through 107 No H-bonds generated for 'chain 'N' and resid 105 through 107' Processing helix chain 'N' and resid 118 through 130 removed outlier: 3.612A pdb=" N ASN N 124 " --> pdb=" O ASN N 120 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N PHE N 125 " --> pdb=" O GLU N 121 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N LEU N 126 " --> pdb=" O PHE N 122 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N LYS N 127 " --> pdb=" O ASN N 123 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG N 128 " --> pdb=" O ASN N 124 " (cutoff:3.500A) Processing helix chain 'N' and resid 152 through 173 removed outlier: 3.530A pdb=" N VAL N 159 " --> pdb=" O TYR N 155 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ASN N 161 " --> pdb=" O ASP N 157 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR N 164 " --> pdb=" O VAL N 160 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLN N 169 " --> pdb=" O MET N 165 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N ASN N 170 " --> pdb=" O MET N 166 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N GLY N 172 " --> pdb=" O LYS N 168 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ILE N 173 " --> pdb=" O GLN N 169 " (cutoff:3.500A) Processing helix chain 'N' and resid 206 through 215 removed outlier: 3.527A pdb=" N ALA N 210 " --> pdb=" O GLY N 206 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N GLU N 212 " --> pdb=" O ALA N 208 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N LEU N 215 " --> pdb=" O ILE N 211 " (cutoff:3.500A) Processing helix chain 'N' and resid 253 through 258 Processing helix chain 'N' and resid 263 through 267 Processing helix chain 'N' and resid 273 through 275 No H-bonds generated for 'chain 'N' and resid 273 through 275' Processing helix chain 'N' and resid 285 through 296 removed outlier: 3.919A pdb=" N GLU N 291 " --> pdb=" O VAL N 287 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU N 293 " --> pdb=" O PHE N 289 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N ALA N 296 " --> pdb=" O MET N 292 " (cutoff:3.500A) Processing helix chain 'N' and resid 343 through 347 Processing helix chain 'N' and resid 442 through 447 removed outlier: 4.274A pdb=" N LEU N 447 " --> pdb=" O SER N 443 " (cutoff:3.500A) Processing helix chain 'N' and resid 493 through 497 Processing helix chain 'N' and resid 525 through 534 removed outlier: 3.609A pdb=" N ASN N 531 " --> pdb=" O SER N 527 " (cutoff:3.500A) Processing helix chain 'N' and resid 547 through 552 Processing helix chain 'O' and resid 42 through 53 removed outlier: 3.629A pdb=" N ALA O 50 " --> pdb=" O PHE O 46 " (cutoff:3.500A) Processing helix chain 'O' and resid 76 through 85 removed outlier: 3.657A pdb=" N LEU O 81 " --> pdb=" O PRO O 77 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N GLU O 82 " --> pdb=" O ASN O 78 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N LYS O 83 " --> pdb=" O ALA O 79 " (cutoff:3.500A) Processing helix chain 'O' and resid 105 through 107 No H-bonds generated for 'chain 'O' and resid 105 through 107' Processing helix chain 'O' and resid 118 through 130 removed outlier: 3.611A pdb=" N ASN O 124 " --> pdb=" O ASN O 120 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N PHE O 125 " --> pdb=" O GLU O 121 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N LEU O 126 " --> pdb=" O PHE O 122 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N LYS O 127 " --> pdb=" O ASN O 123 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG O 128 " --> pdb=" O ASN O 124 " (cutoff:3.500A) Processing helix chain 'O' and resid 152 through 173 removed outlier: 3.529A pdb=" N VAL O 159 " --> pdb=" O TYR O 155 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ASN O 161 " --> pdb=" O ASP O 157 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR O 164 " --> pdb=" O VAL O 160 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLN O 169 " --> pdb=" O MET O 165 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N ASN O 170 " --> pdb=" O MET O 166 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N GLY O 172 " --> pdb=" O LYS O 168 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ILE O 173 " --> pdb=" O GLN O 169 " (cutoff:3.500A) Processing helix chain 'O' and resid 206 through 215 removed outlier: 3.526A pdb=" N ALA O 210 " --> pdb=" O GLY O 206 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N GLU O 212 " --> pdb=" O ALA O 208 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N LEU O 215 " --> pdb=" O ILE O 211 " (cutoff:3.500A) Processing helix chain 'O' and resid 253 through 258 Processing helix chain 'O' and resid 263 through 267 Processing helix chain 'O' and resid 273 through 275 No H-bonds generated for 'chain 'O' and resid 273 through 275' Processing helix chain 'O' and resid 285 through 296 removed outlier: 3.920A pdb=" N GLU O 291 " --> pdb=" O VAL O 287 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU O 293 " --> pdb=" O PHE O 289 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ALA O 296 " --> pdb=" O MET O 292 " (cutoff:3.500A) Processing helix chain 'O' and resid 343 through 347 Processing helix chain 'O' and resid 442 through 447 removed outlier: 4.273A pdb=" N LEU O 447 " --> pdb=" O SER O 443 " (cutoff:3.500A) Processing helix chain 'O' and resid 493 through 497 Processing helix chain 'O' and resid 525 through 534 removed outlier: 3.609A pdb=" N ASN O 531 " --> pdb=" O SER O 527 " (cutoff:3.500A) Processing helix chain 'O' and resid 547 through 552 Processing sheet with id=AA1, first strand: chain 'A' and resid 36 through 41 removed outlier: 6.281A pdb=" N ILE A 68 " --> pdb=" O ASP A 39 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 57 through 59 Processing sheet with id=AA3, first strand: chain 'A' and resid 108 through 113 removed outlier: 3.642A pdb=" N ARG A 108 " --> pdb=" O GLY A 151 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N GLY A 151 " --> pdb=" O ARG A 108 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N ALA A 110 " --> pdb=" O VAL A 149 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N VAL A 112 " --> pdb=" O PHE A 147 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N PHE A 147 " --> pdb=" O VAL A 112 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 178 through 184 removed outlier: 3.596A pdb=" N MET A 183 " --> pdb=" O LEU A 278 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 193 through 196 removed outlier: 3.724A pdb=" N MET A 202 " --> pdb=" O TYR A 195 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'D' and resid 499 through 500 removed outlier: 4.232A pdb=" N HIS D 303 " --> pdb=" O ILE D 518 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ILE D 518 " --> pdb=" O HIS D 303 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS D 315 " --> pdb=" O ASN D 506 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N ILE D 513 " --> pdb=" O LEU D 468 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N LEU D 468 " --> pdb=" O ILE D 513 " (cutoff:3.500A) removed outlier: 16.562A pdb=" N LEU D 467 " --> pdb=" O GLN E 376 " (cutoff:3.500A) removed outlier: 13.254A pdb=" N GLN E 376 " --> pdb=" O LEU D 467 " (cutoff:3.500A) removed outlier: 7.615A pdb=" N VAL D 469 " --> pdb=" O LEU E 374 " (cutoff:3.500A) removed outlier: 4.442A pdb=" N LEU E 374 " --> pdb=" O VAL D 469 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N VAL E 372 " --> pdb=" O GLY D 471 " (cutoff:3.500A) removed outlier: 4.144A pdb=" N THR E 366 " --> pdb=" O ASN D 477 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N VAL E 367 " --> pdb=" O ASP E 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU E 308 " --> pdb=" O PRO E 371 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LEU E 373 " --> pdb=" O LEU E 306 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VAL E 304 " --> pdb=" O THR E 375 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'E' and resid 499 through 500 removed outlier: 4.232A pdb=" N HIS E 303 " --> pdb=" O ILE E 518 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ILE E 518 " --> pdb=" O HIS E 303 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LYS E 315 " --> pdb=" O ASN E 506 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N ILE E 513 " --> pdb=" O LEU E 468 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N LEU E 468 " --> pdb=" O ILE E 513 " (cutoff:3.500A) removed outlier: 16.040A pdb=" N LEU E 467 " --> pdb=" O GLN F 376 " (cutoff:3.500A) removed outlier: 12.761A pdb=" N GLN F 376 " --> pdb=" O LEU E 467 " (cutoff:3.500A) removed outlier: 7.116A pdb=" N VAL E 469 " --> pdb=" O LEU F 374 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N LEU F 374 " --> pdb=" O VAL E 469 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N THR F 366 " --> pdb=" O ASN E 477 " (cutoff:3.500A) removed outlier: 6.437A pdb=" N GLY E 336 " --> pdb=" O ALA F 354 " (cutoff:3.500A) removed outlier: 7.616A pdb=" N VAL F 356 " --> pdb=" O GLY E 336 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N SER E 338 " --> pdb=" O VAL F 356 " (cutoff:3.500A) removed outlier: 7.992A pdb=" N ALA F 358 " --> pdb=" O SER E 338 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'E' and resid 327 through 331 removed outlier: 6.437A pdb=" N GLY E 336 " --> pdb=" O ALA F 354 " (cutoff:3.500A) removed outlier: 7.616A pdb=" N VAL F 356 " --> pdb=" O GLY E 336 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N SER E 338 " --> pdb=" O VAL F 356 " (cutoff:3.500A) removed outlier: 7.992A pdb=" N ALA F 358 " --> pdb=" O SER E 338 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N VAL F 367 " --> pdb=" O ASP F 312 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N LEU F 308 " --> pdb=" O PRO F 371 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N LEU F 373 " --> pdb=" O LEU F 306 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VAL F 304 " --> pdb=" O THR F 375 " (cutoff:3.500A) removed outlier: 16.225A pdb=" N LEU F 467 " --> pdb=" O GLN G 376 " (cutoff:3.500A) removed outlier: 12.870A pdb=" N GLN G 376 " --> pdb=" O LEU F 467 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N VAL F 469 " --> pdb=" O LEU G 374 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N LEU G 374 " --> pdb=" O VAL F 469 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N THR G 366 " --> pdb=" O ASN F 477 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N VAL G 367 " --> pdb=" O ASP G 312 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N LEU G 308 " --> pdb=" O PRO G 371 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LEU G 373 " --> pdb=" O LEU G 306 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VAL G 304 " --> pdb=" O THR G 375 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N HIS G 303 " --> pdb=" O ILE G 518 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ILE G 518 " --> pdb=" O HIS G 303 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LYS G 315 " --> pdb=" O ASN G 506 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N ILE G 513 " --> pdb=" O LEU G 468 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N LEU G 468 " --> pdb=" O ILE G 513 " (cutoff:3.500A) removed outlier: 16.490A pdb=" N LEU G 467 " --> pdb=" O GLN H 376 " (cutoff:3.500A) removed outlier: 13.096A pdb=" N GLN H 376 " --> pdb=" O LEU G 467 " (cutoff:3.500A) removed outlier: 7.444A pdb=" N VAL G 469 " --> pdb=" O LEU H 374 " (cutoff:3.500A) removed outlier: 4.324A pdb=" N LEU H 374 " --> pdb=" O VAL G 469 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N THR H 366 " --> pdb=" O ASN G 477 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N VAL H 367 " --> pdb=" O ASP H 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU H 308 " --> pdb=" O PRO H 371 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LEU H 373 " --> pdb=" O LEU H 306 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VAL H 304 " --> pdb=" O THR H 375 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N HIS H 303 " --> pdb=" O ILE H 518 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ILE H 518 " --> pdb=" O HIS H 303 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS H 315 " --> pdb=" O ASN H 506 " (cutoff:3.500A) removed outlier: 6.040A pdb=" N ILE H 513 " --> pdb=" O LEU H 468 " (cutoff:3.500A) removed outlier: 5.135A pdb=" N LEU H 468 " --> pdb=" O ILE H 513 " (cutoff:3.500A) removed outlier: 16.324A pdb=" N LEU H 467 " --> pdb=" O GLN I 376 " (cutoff:3.500A) removed outlier: 12.908A pdb=" N GLN I 376 " --> pdb=" O LEU H 467 " (cutoff:3.500A) removed outlier: 7.256A pdb=" N VAL H 469 " --> pdb=" O LEU I 374 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N LEU I 374 " --> pdb=" O VAL H 469 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N THR I 366 " --> pdb=" O ASN H 477 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N VAL I 367 " --> pdb=" O ASP I 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU I 308 " --> pdb=" O PRO I 371 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N LEU I 373 " --> pdb=" O LEU I 306 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VAL I 304 " --> pdb=" O THR I 375 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N HIS I 303 " --> pdb=" O ILE I 518 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ILE I 518 " --> pdb=" O HIS I 303 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LYS I 315 " --> pdb=" O ASN I 506 " (cutoff:3.500A) removed outlier: 6.040A pdb=" N ILE I 513 " --> pdb=" O LEU I 468 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N LEU I 468 " --> pdb=" O ILE I 513 " (cutoff:3.500A) removed outlier: 16.534A pdb=" N LEU I 467 " --> pdb=" O GLN J 376 " (cutoff:3.500A) removed outlier: 13.210A pdb=" N GLN J 376 " --> pdb=" O LEU I 467 " (cutoff:3.500A) removed outlier: 7.525A pdb=" N VAL I 469 " --> pdb=" O LEU J 374 " (cutoff:3.500A) removed outlier: 4.454A pdb=" N LEU J 374 " --> pdb=" O VAL I 469 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N VAL J 372 " --> pdb=" O GLY I 471 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N THR J 366 " --> pdb=" O ASN I 477 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N VAL J 367 " --> pdb=" O ASP J 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU J 308 " --> pdb=" O PRO J 371 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N LEU J 373 " --> pdb=" O LEU J 306 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VAL J 304 " --> pdb=" O THR J 375 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N HIS J 303 " --> pdb=" O ILE J 518 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ILE J 518 " --> pdb=" O HIS J 303 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS J 315 " --> pdb=" O ASN J 506 " (cutoff:3.500A) removed outlier: 6.040A pdb=" N ILE J 513 " --> pdb=" O LEU J 468 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N LEU J 468 " --> pdb=" O ILE J 513 " (cutoff:3.500A) removed outlier: 16.054A pdb=" N LEU J 467 " --> pdb=" O GLN K 376 " (cutoff:3.500A) removed outlier: 12.719A pdb=" N GLN K 376 " --> pdb=" O LEU J 467 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N VAL J 469 " --> pdb=" O LEU K 374 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N LEU K 374 " --> pdb=" O VAL J 469 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N THR K 366 " --> pdb=" O ASN J 477 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N VAL K 367 " --> pdb=" O ASP K 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU K 308 " --> pdb=" O PRO K 371 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N LEU K 373 " --> pdb=" O LEU K 306 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VAL K 304 " --> pdb=" O THR K 375 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N HIS K 303 " --> pdb=" O ILE K 518 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ILE K 518 " --> pdb=" O HIS K 303 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LYS K 315 " --> pdb=" O ASN K 506 " (cutoff:3.500A) removed outlier: 6.040A pdb=" N ILE K 513 " --> pdb=" O LEU K 468 " (cutoff:3.500A) removed outlier: 5.137A pdb=" N LEU K 468 " --> pdb=" O ILE K 513 " (cutoff:3.500A) removed outlier: 16.345A pdb=" N LEU K 467 " --> pdb=" O GLN L 376 " (cutoff:3.500A) removed outlier: 12.905A pdb=" N GLN L 376 " --> pdb=" O LEU K 467 " (cutoff:3.500A) removed outlier: 7.287A pdb=" N VAL K 469 " --> pdb=" O LEU L 374 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N LEU L 374 " --> pdb=" O VAL K 469 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N THR L 366 " --> pdb=" O ASN K 477 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N VAL L 367 " --> pdb=" O ASP L 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU L 308 " --> pdb=" O PRO L 371 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N LEU L 373 " --> pdb=" O LEU L 306 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N VAL L 304 " --> pdb=" O THR L 375 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N HIS L 303 " --> pdb=" O ILE L 518 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ILE L 518 " --> pdb=" O HIS L 303 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS L 315 " --> pdb=" O ASN L 506 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N ILE L 513 " --> pdb=" O LEU L 468 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N LEU L 468 " --> pdb=" O ILE L 513 " (cutoff:3.500A) removed outlier: 16.299A pdb=" N LEU L 467 " --> pdb=" O GLN M 376 " (cutoff:3.500A) removed outlier: 12.860A pdb=" N GLN M 376 " --> pdb=" O LEU L 467 " (cutoff:3.500A) removed outlier: 7.229A pdb=" N VAL L 469 " --> pdb=" O LEU M 374 " (cutoff:3.500A) removed outlier: 4.193A pdb=" N LEU M 374 " --> pdb=" O VAL L 469 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N THR M 366 " --> pdb=" O ASN L 477 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N VAL M 367 " --> pdb=" O ASP M 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU M 308 " --> pdb=" O PRO M 371 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N LEU M 373 " --> pdb=" O LEU M 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL M 304 " --> pdb=" O THR M 375 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N HIS M 303 " --> pdb=" O ILE M 518 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ILE M 518 " --> pdb=" O HIS M 303 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS M 315 " --> pdb=" O ASN M 506 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N ILE M 513 " --> pdb=" O LEU M 468 " (cutoff:3.500A) removed outlier: 5.135A pdb=" N LEU M 468 " --> pdb=" O ILE M 513 " (cutoff:3.500A) removed outlier: 16.570A pdb=" N LEU M 467 " --> pdb=" O GLN N 376 " (cutoff:3.500A) removed outlier: 13.208A pdb=" N GLN N 376 " --> pdb=" O LEU M 467 " (cutoff:3.500A) removed outlier: 7.537A pdb=" N VAL M 469 " --> pdb=" O LEU N 374 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N LEU N 374 " --> pdb=" O VAL M 469 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N THR N 366 " --> pdb=" O ASN M 477 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N VAL N 367 " --> pdb=" O ASP N 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU N 308 " --> pdb=" O PRO N 371 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N LEU N 373 " --> pdb=" O LEU N 306 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VAL N 304 " --> pdb=" O THR N 375 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N HIS N 303 " --> pdb=" O ILE N 518 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ILE N 518 " --> pdb=" O HIS N 303 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS N 315 " --> pdb=" O ASN N 506 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N ILE N 513 " --> pdb=" O LEU N 468 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N LEU N 468 " --> pdb=" O ILE N 513 " (cutoff:3.500A) removed outlier: 16.274A pdb=" N LEU N 467 " --> pdb=" O GLN O 376 " (cutoff:3.500A) removed outlier: 12.890A pdb=" N GLN O 376 " --> pdb=" O LEU N 467 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N VAL N 469 " --> pdb=" O LEU O 374 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N LEU O 374 " --> pdb=" O VAL N 469 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N THR O 366 " --> pdb=" O ASN N 477 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LYS O 362 " --> pdb=" O VAL N 481 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N VAL O 367 " --> pdb=" O ASP O 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU O 308 " --> pdb=" O PRO O 371 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N LEU O 373 " --> pdb=" O LEU O 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL O 304 " --> pdb=" O THR O 375 " (cutoff:3.500A) removed outlier: 15.831A pdb=" N LEU O 467 " --> pdb=" O GLN A 376 " (cutoff:3.500A) removed outlier: 12.437A pdb=" N GLN A 376 " --> pdb=" O LEU O 467 " (cutoff:3.500A) removed outlier: 6.823A pdb=" N VAL O 469 " --> pdb=" O LEU A 374 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N LEU A 374 " --> pdb=" O VAL O 469 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N THR A 366 " --> pdb=" O ASN O 477 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LYS A 362 " --> pdb=" O VAL O 481 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N VAL A 367 " --> pdb=" O ASP A 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU A 308 " --> pdb=" O PRO A 371 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N LEU A 373 " --> pdb=" O LEU A 306 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VAL A 304 " --> pdb=" O THR A 375 " (cutoff:3.500A) removed outlier: 16.491A pdb=" N LEU A 467 " --> pdb=" O GLN B 376 " (cutoff:3.500A) removed outlier: 13.096A pdb=" N GLN B 376 " --> pdb=" O LEU A 467 " (cutoff:3.500A) removed outlier: 7.420A pdb=" N VAL A 469 " --> pdb=" O LEU B 374 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N LEU B 374 " --> pdb=" O VAL A 469 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N VAL B 372 " --> pdb=" O GLY A 471 " (cutoff:3.500A) removed outlier: 4.130A pdb=" N THR B 366 " --> pdb=" O ASN A 477 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N VAL A 481 " --> pdb=" O LYS B 362 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N LYS B 362 " --> pdb=" O VAL A 481 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N VAL B 367 " --> pdb=" O ASP B 312 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N LEU B 308 " --> pdb=" O PRO B 371 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N LEU B 373 " --> pdb=" O LEU B 306 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VAL B 304 " --> pdb=" O THR B 375 " (cutoff:3.500A) removed outlier: 16.169A pdb=" N LEU B 467 " --> pdb=" O GLN C 376 " (cutoff:3.500A) removed outlier: 12.797A pdb=" N GLN C 376 " --> pdb=" O LEU B 467 " (cutoff:3.500A) removed outlier: 7.135A pdb=" N VAL B 469 " --> pdb=" O LEU C 374 " (cutoff:3.500A) removed outlier: 4.386A pdb=" N LEU C 374 " --> pdb=" O VAL B 469 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N THR C 366 " --> pdb=" O ASN B 477 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N VAL C 367 " --> pdb=" O ASP C 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU C 308 " --> pdb=" O PRO C 371 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N LEU C 373 " --> pdb=" O LEU C 306 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VAL C 304 " --> pdb=" O THR C 375 " (cutoff:3.500A) removed outlier: 16.262A pdb=" N LEU C 467 " --> pdb=" O GLN D 376 " (cutoff:3.500A) removed outlier: 12.909A pdb=" N GLN D 376 " --> pdb=" O LEU C 467 " (cutoff:3.500A) removed outlier: 7.224A pdb=" N VAL C 469 " --> pdb=" O LEU D 374 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N LEU D 374 " --> pdb=" O VAL C 469 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N THR D 366 " --> pdb=" O ASN C 477 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N VAL D 367 " --> pdb=" O ASP D 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU D 308 " --> pdb=" O PRO D 371 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N LEU D 373 " --> pdb=" O LEU D 306 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VAL D 304 " --> pdb=" O THR D 375 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 327 through 331 removed outlier: 5.905A pdb=" N GLY A 336 " --> pdb=" O ALA B 354 " (cutoff:3.500A) removed outlier: 7.172A pdb=" N VAL B 356 " --> pdb=" O GLY A 336 " (cutoff:3.500A) removed outlier: 6.093A pdb=" N SER A 338 " --> pdb=" O VAL B 356 " (cutoff:3.500A) removed outlier: 7.631A pdb=" N ALA B 358 " --> pdb=" O SER A 338 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N VAL B 367 " --> pdb=" O ASP B 312 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N LEU B 308 " --> pdb=" O PRO B 371 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N LEU B 373 " --> pdb=" O LEU B 306 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VAL B 304 " --> pdb=" O THR B 375 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N HIS B 303 " --> pdb=" O ILE B 518 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ILE B 518 " --> pdb=" O HIS B 303 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS B 315 " --> pdb=" O ASN B 506 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N ILE B 513 " --> pdb=" O LEU B 468 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N LEU B 468 " --> pdb=" O ILE B 513 " (cutoff:3.500A) removed outlier: 16.169A pdb=" N LEU B 467 " --> pdb=" O GLN C 376 " (cutoff:3.500A) removed outlier: 12.797A pdb=" N GLN C 376 " --> pdb=" O LEU B 467 " (cutoff:3.500A) removed outlier: 7.135A pdb=" N VAL B 469 " --> pdb=" O LEU C 374 " (cutoff:3.500A) removed outlier: 4.386A pdb=" N LEU C 374 " --> pdb=" O VAL B 469 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N THR C 366 " --> pdb=" O ASN B 477 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N VAL C 367 " --> pdb=" O ASP C 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU C 308 " --> pdb=" O PRO C 371 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N LEU C 373 " --> pdb=" O LEU C 306 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VAL C 304 " --> pdb=" O THR C 375 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N HIS C 303 " --> pdb=" O ILE C 518 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ILE C 518 " --> pdb=" O HIS C 303 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LYS C 315 " --> pdb=" O ASN C 506 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N ILE C 513 " --> pdb=" O LEU C 468 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N LEU C 468 " --> pdb=" O ILE C 513 " (cutoff:3.500A) removed outlier: 16.262A pdb=" N LEU C 467 " --> pdb=" O GLN D 376 " (cutoff:3.500A) removed outlier: 12.909A pdb=" N GLN D 376 " --> pdb=" O LEU C 467 " (cutoff:3.500A) removed outlier: 7.224A pdb=" N VAL C 469 " --> pdb=" O LEU D 374 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N LEU D 374 " --> pdb=" O VAL C 469 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N THR D 366 " --> pdb=" O ASN C 477 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N VAL D 367 " --> pdb=" O ASP D 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU D 308 " --> pdb=" O PRO D 371 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N LEU D 373 " --> pdb=" O LEU D 306 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VAL D 304 " --> pdb=" O THR D 375 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N HIS D 303 " --> pdb=" O ILE D 518 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ILE D 518 " --> pdb=" O HIS D 303 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS D 315 " --> pdb=" O ASN D 506 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N ILE D 513 " --> pdb=" O LEU D 468 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N LEU D 468 " --> pdb=" O ILE D 513 " (cutoff:3.500A) removed outlier: 16.562A pdb=" N LEU D 467 " --> pdb=" O GLN E 376 " (cutoff:3.500A) removed outlier: 13.254A pdb=" N GLN E 376 " --> pdb=" O LEU D 467 " (cutoff:3.500A) removed outlier: 7.615A pdb=" N VAL D 469 " --> pdb=" O LEU E 374 " (cutoff:3.500A) removed outlier: 4.442A pdb=" N LEU E 374 " --> pdb=" O VAL D 469 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N VAL E 372 " --> pdb=" O GLY D 471 " (cutoff:3.500A) removed outlier: 4.144A pdb=" N THR E 366 " --> pdb=" O ASN D 477 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N VAL E 367 " --> pdb=" O ASP E 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU E 308 " --> pdb=" O PRO E 371 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LEU E 373 " --> pdb=" O LEU E 306 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VAL E 304 " --> pdb=" O THR E 375 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N HIS E 303 " --> pdb=" O ILE E 518 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ILE E 518 " --> pdb=" O HIS E 303 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LYS E 315 " --> pdb=" O ASN E 506 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N ILE E 513 " --> pdb=" O LEU E 468 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N LEU E 468 " --> pdb=" O ILE E 513 " (cutoff:3.500A) removed outlier: 16.040A pdb=" N LEU E 467 " --> pdb=" O GLN F 376 " (cutoff:3.500A) removed outlier: 12.761A pdb=" N GLN F 376 " --> pdb=" O LEU E 467 " (cutoff:3.500A) removed outlier: 7.116A pdb=" N VAL E 469 " --> pdb=" O LEU F 374 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N LEU F 374 " --> pdb=" O VAL E 469 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N THR F 366 " --> pdb=" O ASN E 477 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N VAL F 367 " --> pdb=" O ASP F 312 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N LEU F 308 " --> pdb=" O PRO F 371 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N LEU F 373 " --> pdb=" O LEU F 306 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VAL F 304 " --> pdb=" O THR F 375 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N HIS F 303 " --> pdb=" O ILE F 518 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ILE F 518 " --> pdb=" O HIS F 303 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LYS F 315 " --> pdb=" O ASN F 506 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N ILE F 513 " --> pdb=" O LEU F 468 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N LEU F 468 " --> pdb=" O ILE F 513 " (cutoff:3.500A) removed outlier: 16.225A pdb=" N LEU F 467 " --> pdb=" O GLN G 376 " (cutoff:3.500A) removed outlier: 12.870A pdb=" N GLN G 376 " --> pdb=" O LEU F 467 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N VAL F 469 " --> pdb=" O LEU G 374 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N LEU G 374 " --> pdb=" O VAL F 469 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N THR G 366 " --> pdb=" O ASN F 477 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N VAL G 367 " --> pdb=" O ASP G 312 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N LEU G 308 " --> pdb=" O PRO G 371 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LEU G 373 " --> pdb=" O LEU G 306 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VAL G 304 " --> pdb=" O THR G 375 " (cutoff:3.500A) removed outlier: 16.490A pdb=" N LEU G 467 " --> pdb=" O GLN H 376 " (cutoff:3.500A) removed outlier: 13.096A pdb=" N GLN H 376 " --> pdb=" O LEU G 467 " (cutoff:3.500A) removed outlier: 7.444A pdb=" N VAL G 469 " --> pdb=" O LEU H 374 " (cutoff:3.500A) removed outlier: 4.324A pdb=" N LEU H 374 " --> pdb=" O VAL G 469 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N THR H 366 " --> pdb=" O ASN G 477 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N VAL H 367 " --> pdb=" O ASP H 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU H 308 " --> pdb=" O PRO H 371 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LEU H 373 " --> pdb=" O LEU H 306 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VAL H 304 " --> pdb=" O THR H 375 " (cutoff:3.500A) removed outlier: 16.324A pdb=" N LEU H 467 " --> pdb=" O GLN I 376 " (cutoff:3.500A) removed outlier: 12.908A pdb=" N GLN I 376 " --> pdb=" O LEU H 467 " (cutoff:3.500A) removed outlier: 7.256A pdb=" N VAL H 469 " --> pdb=" O LEU I 374 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N LEU I 374 " --> pdb=" O VAL H 469 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N THR I 366 " --> pdb=" O ASN H 477 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N VAL I 367 " --> pdb=" O ASP I 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU I 308 " --> pdb=" O PRO I 371 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N LEU I 373 " --> pdb=" O LEU I 306 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VAL I 304 " --> pdb=" O THR I 375 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'I' and resid 499 through 500 removed outlier: 4.232A pdb=" N HIS I 303 " --> pdb=" O ILE I 518 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ILE I 518 " --> pdb=" O HIS I 303 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LYS I 315 " --> pdb=" O ASN I 506 " (cutoff:3.500A) removed outlier: 6.040A pdb=" N ILE I 513 " --> pdb=" O LEU I 468 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N LEU I 468 " --> pdb=" O ILE I 513 " (cutoff:3.500A) removed outlier: 16.534A pdb=" N LEU I 467 " --> pdb=" O GLN J 376 " (cutoff:3.500A) removed outlier: 13.210A pdb=" N GLN J 376 " --> pdb=" O LEU I 467 " (cutoff:3.500A) removed outlier: 7.525A pdb=" N VAL I 469 " --> pdb=" O LEU J 374 " (cutoff:3.500A) removed outlier: 4.454A pdb=" N LEU J 374 " --> pdb=" O VAL I 469 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N VAL J 372 " --> pdb=" O GLY I 471 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N THR J 366 " --> pdb=" O ASN I 477 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N VAL J 367 " --> pdb=" O ASP J 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU J 308 " --> pdb=" O PRO J 371 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N LEU J 373 " --> pdb=" O LEU J 306 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VAL J 304 " --> pdb=" O THR J 375 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'J' and resid 499 through 500 removed outlier: 4.232A pdb=" N HIS J 303 " --> pdb=" O ILE J 518 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ILE J 518 " --> pdb=" O HIS J 303 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS J 315 " --> pdb=" O ASN J 506 " (cutoff:3.500A) removed outlier: 6.040A pdb=" N ILE J 513 " --> pdb=" O LEU J 468 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N LEU J 468 " --> pdb=" O ILE J 513 " (cutoff:3.500A) removed outlier: 16.054A pdb=" N LEU J 467 " --> pdb=" O GLN K 376 " (cutoff:3.500A) removed outlier: 12.719A pdb=" N GLN K 376 " --> pdb=" O LEU J 467 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N VAL J 469 " --> pdb=" O LEU K 374 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N LEU K 374 " --> pdb=" O VAL J 469 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N THR K 366 " --> pdb=" O ASN J 477 " (cutoff:3.500A) removed outlier: 6.211A pdb=" N GLY J 336 " --> pdb=" O ALA K 354 " (cutoff:3.500A) removed outlier: 7.427A pdb=" N VAL K 356 " --> pdb=" O GLY J 336 " (cutoff:3.500A) removed outlier: 6.332A pdb=" N SER J 338 " --> pdb=" O VAL K 356 " (cutoff:3.500A) removed outlier: 7.822A pdb=" N ALA K 358 " --> pdb=" O SER J 338 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'J' and resid 327 through 331 removed outlier: 6.211A pdb=" N GLY J 336 " --> pdb=" O ALA K 354 " (cutoff:3.500A) removed outlier: 7.427A pdb=" N VAL K 356 " --> pdb=" O GLY J 336 " (cutoff:3.500A) removed outlier: 6.332A pdb=" N SER J 338 " --> pdb=" O VAL K 356 " (cutoff:3.500A) removed outlier: 7.822A pdb=" N ALA K 358 " --> pdb=" O SER J 338 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N VAL K 367 " --> pdb=" O ASP K 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU K 308 " --> pdb=" O PRO K 371 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N LEU K 373 " --> pdb=" O LEU K 306 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VAL K 304 " --> pdb=" O THR K 375 " (cutoff:3.500A) removed outlier: 16.345A pdb=" N LEU K 467 " --> pdb=" O GLN L 376 " (cutoff:3.500A) removed outlier: 12.905A pdb=" N GLN L 376 " --> pdb=" O LEU K 467 " (cutoff:3.500A) removed outlier: 7.287A pdb=" N VAL K 469 " --> pdb=" O LEU L 374 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N LEU L 374 " --> pdb=" O VAL K 469 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N THR L 366 " --> pdb=" O ASN K 477 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N VAL L 367 " --> pdb=" O ASP L 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU L 308 " --> pdb=" O PRO L 371 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N LEU L 373 " --> pdb=" O LEU L 306 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N VAL L 304 " --> pdb=" O THR L 375 " (cutoff:3.500A) removed outlier: 16.299A pdb=" N LEU L 467 " --> pdb=" O GLN M 376 " (cutoff:3.500A) removed outlier: 12.860A pdb=" N GLN M 376 " --> pdb=" O LEU L 467 " (cutoff:3.500A) removed outlier: 7.229A pdb=" N VAL L 469 " --> pdb=" O LEU M 374 " (cutoff:3.500A) removed outlier: 4.193A pdb=" N LEU M 374 " --> pdb=" O VAL L 469 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N THR M 366 " --> pdb=" O ASN L 477 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N VAL M 367 " --> pdb=" O ASP M 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU M 308 " --> pdb=" O PRO M 371 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N LEU M 373 " --> pdb=" O LEU M 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL M 304 " --> pdb=" O THR M 375 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'M' and resid 499 through 500 removed outlier: 4.232A pdb=" N HIS M 303 " --> pdb=" O ILE M 518 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ILE M 518 " --> pdb=" O HIS M 303 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS M 315 " --> pdb=" O ASN M 506 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N ILE M 513 " --> pdb=" O LEU M 468 " (cutoff:3.500A) removed outlier: 5.135A pdb=" N LEU M 468 " --> pdb=" O ILE M 513 " (cutoff:3.500A) removed outlier: 16.570A pdb=" N LEU M 467 " --> pdb=" O GLN N 376 " (cutoff:3.500A) removed outlier: 13.208A pdb=" N GLN N 376 " --> pdb=" O LEU M 467 " (cutoff:3.500A) removed outlier: 7.537A pdb=" N VAL M 469 " --> pdb=" O LEU N 374 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N LEU N 374 " --> pdb=" O VAL M 469 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N THR N 366 " --> pdb=" O ASN M 477 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N VAL N 367 " --> pdb=" O ASP N 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU N 308 " --> pdb=" O PRO N 371 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N LEU N 373 " --> pdb=" O LEU N 306 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VAL N 304 " --> pdb=" O THR N 375 " (cutoff:3.500A) removed outlier: 16.274A pdb=" N LEU N 467 " --> pdb=" O GLN O 376 " (cutoff:3.500A) removed outlier: 12.890A pdb=" N GLN O 376 " --> pdb=" O LEU N 467 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N VAL N 469 " --> pdb=" O LEU O 374 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N LEU O 374 " --> pdb=" O VAL N 469 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N THR O 366 " --> pdb=" O ASN N 477 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LYS O 362 " --> pdb=" O VAL N 481 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N VAL O 367 " --> pdb=" O ASP O 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU O 308 " --> pdb=" O PRO O 371 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N LEU O 373 " --> pdb=" O LEU O 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL O 304 " --> pdb=" O THR O 375 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N HIS O 303 " --> pdb=" O ILE O 518 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ILE O 518 " --> pdb=" O HIS O 303 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS O 315 " --> pdb=" O ASN O 506 " (cutoff:3.500A) removed outlier: 6.040A pdb=" N ILE O 513 " --> pdb=" O LEU O 468 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N LEU O 468 " --> pdb=" O ILE O 513 " (cutoff:3.500A) removed outlier: 15.831A pdb=" N LEU O 467 " --> pdb=" O GLN A 376 " (cutoff:3.500A) removed outlier: 12.437A pdb=" N GLN A 376 " --> pdb=" O LEU O 467 " (cutoff:3.500A) removed outlier: 6.823A pdb=" N VAL O 469 " --> pdb=" O LEU A 374 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N LEU A 374 " --> pdb=" O VAL O 469 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N THR A 366 " --> pdb=" O ASN O 477 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LYS A 362 " --> pdb=" O VAL O 481 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N VAL A 367 " --> pdb=" O ASP A 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU A 308 " --> pdb=" O PRO A 371 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N LEU A 373 " --> pdb=" O LEU A 306 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VAL A 304 " --> pdb=" O THR A 375 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N HIS A 303 " --> pdb=" O ILE A 518 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ILE A 518 " --> pdb=" O HIS A 303 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS A 315 " --> pdb=" O ASN A 506 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N ILE A 513 " --> pdb=" O LEU A 468 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N LEU A 468 " --> pdb=" O ILE A 513 " (cutoff:3.500A) removed outlier: 16.491A pdb=" N LEU A 467 " --> pdb=" O GLN B 376 " (cutoff:3.500A) removed outlier: 13.096A pdb=" N GLN B 376 " --> pdb=" O LEU A 467 " (cutoff:3.500A) removed outlier: 7.420A pdb=" N VAL A 469 " --> pdb=" O LEU B 374 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N LEU B 374 " --> pdb=" O VAL A 469 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N VAL B 372 " --> pdb=" O GLY A 471 " (cutoff:3.500A) removed outlier: 4.130A pdb=" N THR B 366 " --> pdb=" O ASN A 477 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N VAL A 481 " --> pdb=" O LYS B 362 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N LYS B 362 " --> pdb=" O VAL A 481 " (cutoff:3.500A) removed outlier: 5.905A pdb=" N GLY A 336 " --> pdb=" O ALA B 354 " (cutoff:3.500A) removed outlier: 7.172A pdb=" N VAL B 356 " --> pdb=" O GLY A 336 " (cutoff:3.500A) removed outlier: 6.093A pdb=" N SER A 338 " --> pdb=" O VAL B 356 " (cutoff:3.500A) removed outlier: 7.631A pdb=" N ALA B 358 " --> pdb=" O SER A 338 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'C' and resid 415 through 416 removed outlier: 3.667A pdb=" N ILE C 428 " --> pdb=" O ILE C 455 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ASP C 430 " --> pdb=" O THR C 453 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ASP D 384 " --> pdb=" O LEU C 454 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ILE D 382 " --> pdb=" O SER C 456 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ARG D 387 " --> pdb=" O TYR D 406 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR D 391 " --> pdb=" O GLU D 402 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N GLU D 402 " --> pdb=" O THR D 391 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'D' and resid 415 through 416 removed outlier: 3.667A pdb=" N ILE D 428 " --> pdb=" O ILE D 455 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ASP D 430 " --> pdb=" O THR D 453 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N ILE E 382 " --> pdb=" O SER D 456 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG E 387 " --> pdb=" O TYR E 406 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N THR E 391 " --> pdb=" O GLU E 402 " (cutoff:3.500A) removed outlier: 4.740A pdb=" N GLU E 402 " --> pdb=" O THR E 391 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ILE E 428 " --> pdb=" O ILE E 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP E 430 " --> pdb=" O THR E 453 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ILE F 382 " --> pdb=" O SER E 456 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ARG F 387 " --> pdb=" O TYR F 406 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR F 391 " --> pdb=" O GLU F 402 " (cutoff:3.500A) removed outlier: 4.740A pdb=" N GLU F 402 " --> pdb=" O THR F 391 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ILE F 428 " --> pdb=" O ILE F 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP F 430 " --> pdb=" O THR F 453 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N ARG F 452 " --> pdb=" O ASN G 386 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ASN G 386 " --> pdb=" O ARG F 452 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LEU F 454 " --> pdb=" O ASP G 384 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N ASP G 384 " --> pdb=" O LEU F 454 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N SER F 456 " --> pdb=" O ILE G 382 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N ILE G 382 " --> pdb=" O SER F 456 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ARG G 387 " --> pdb=" O TYR G 406 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR G 391 " --> pdb=" O GLU G 402 " (cutoff:3.500A) removed outlier: 4.739A pdb=" N GLU G 402 " --> pdb=" O THR G 391 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ILE G 428 " --> pdb=" O ILE G 455 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ASP G 430 " --> pdb=" O THR G 453 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ARG G 452 " --> pdb=" O ASN H 386 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ASN H 386 " --> pdb=" O ARG G 452 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LEU G 454 " --> pdb=" O ASP H 384 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ASP H 384 " --> pdb=" O LEU G 454 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N SER G 456 " --> pdb=" O ILE H 382 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N ILE H 382 " --> pdb=" O SER G 456 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ARG H 387 " --> pdb=" O TYR H 406 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR H 391 " --> pdb=" O GLU H 402 " (cutoff:3.500A) removed outlier: 4.739A pdb=" N GLU H 402 " --> pdb=" O THR H 391 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ILE H 428 " --> pdb=" O ILE H 455 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ASP H 430 " --> pdb=" O THR H 453 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ARG H 452 " --> pdb=" O ASN I 386 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ASP I 384 " --> pdb=" O LEU H 454 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N ILE I 382 " --> pdb=" O SER H 456 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ARG I 387 " --> pdb=" O TYR I 406 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR I 391 " --> pdb=" O GLU I 402 " (cutoff:3.500A) removed outlier: 4.739A pdb=" N GLU I 402 " --> pdb=" O THR I 391 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ILE I 428 " --> pdb=" O ILE I 455 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ASP I 430 " --> pdb=" O THR I 453 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N ILE J 382 " --> pdb=" O SER I 456 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ARG J 387 " --> pdb=" O TYR J 406 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR J 391 " --> pdb=" O GLU J 402 " (cutoff:3.500A) removed outlier: 4.740A pdb=" N GLU J 402 " --> pdb=" O THR J 391 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ILE J 428 " --> pdb=" O ILE J 455 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ASP J 430 " --> pdb=" O THR J 453 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ARG J 452 " --> pdb=" O ASN K 386 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ILE K 382 " --> pdb=" O SER J 456 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ARG K 387 " --> pdb=" O TYR K 406 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR K 391 " --> pdb=" O GLU K 402 " (cutoff:3.500A) removed outlier: 4.739A pdb=" N GLU K 402 " --> pdb=" O THR K 391 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ILE K 428 " --> pdb=" O ILE K 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP K 430 " --> pdb=" O THR K 453 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ARG K 452 " --> pdb=" O ASN L 386 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ASN L 386 " --> pdb=" O ARG K 452 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N LEU K 454 " --> pdb=" O ASP L 384 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N ASP L 384 " --> pdb=" O LEU K 454 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N SER K 456 " --> pdb=" O ILE L 382 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N ILE L 382 " --> pdb=" O SER K 456 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ARG L 387 " --> pdb=" O TYR L 406 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR L 391 " --> pdb=" O GLU L 402 " (cutoff:3.500A) removed outlier: 4.740A pdb=" N GLU L 402 " --> pdb=" O THR L 391 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ILE L 428 " --> pdb=" O ILE L 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP L 430 " --> pdb=" O THR L 453 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N ARG L 452 " --> pdb=" O ASN M 386 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N ASN M 386 " --> pdb=" O ARG L 452 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N LEU L 454 " --> pdb=" O ASP M 384 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N ASP M 384 " --> pdb=" O LEU L 454 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N SER L 456 " --> pdb=" O ILE M 382 " (cutoff:3.500A) removed outlier: 4.217A pdb=" N ILE M 382 " --> pdb=" O SER L 456 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ARG M 387 " --> pdb=" O TYR M 406 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR M 391 " --> pdb=" O GLU M 402 " (cutoff:3.500A) removed outlier: 4.739A pdb=" N GLU M 402 " --> pdb=" O THR M 391 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N ILE M 428 " --> pdb=" O ILE M 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP M 430 " --> pdb=" O THR M 453 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ILE N 382 " --> pdb=" O SER M 456 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ARG N 387 " --> pdb=" O TYR N 406 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR N 391 " --> pdb=" O GLU N 402 " (cutoff:3.500A) removed outlier: 4.739A pdb=" N GLU N 402 " --> pdb=" O THR N 391 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ILE N 428 " --> pdb=" O ILE N 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP N 430 " --> pdb=" O THR N 453 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ARG N 452 " --> pdb=" O ASN O 386 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N ASN O 386 " --> pdb=" O ARG N 452 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N LEU N 454 " --> pdb=" O ASP O 384 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ASP O 384 " --> pdb=" O LEU N 454 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N ILE O 382 " --> pdb=" O SER N 456 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ARG O 387 " --> pdb=" O TYR O 406 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N THR O 391 " --> pdb=" O GLU O 402 " (cutoff:3.500A) removed outlier: 4.740A pdb=" N GLU O 402 " --> pdb=" O THR O 391 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ILE O 428 " --> pdb=" O ILE O 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP O 430 " --> pdb=" O THR O 453 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N ARG O 452 " --> pdb=" O ASN A 386 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ASN A 386 " --> pdb=" O ARG O 452 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N LEU O 454 " --> pdb=" O ASP A 384 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N ASP A 384 " --> pdb=" O LEU O 454 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N SER O 456 " --> pdb=" O ILE A 382 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N ILE A 382 " --> pdb=" O SER O 456 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ARG A 387 " --> pdb=" O TYR A 406 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR A 391 " --> pdb=" O GLU A 402 " (cutoff:3.500A) removed outlier: 4.739A pdb=" N GLU A 402 " --> pdb=" O THR A 391 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'A' and resid 415 through 416 removed outlier: 3.667A pdb=" N ILE A 428 " --> pdb=" O ILE A 455 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ASP A 430 " --> pdb=" O THR A 453 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N ARG A 452 " --> pdb=" O ASN B 386 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N ASN B 386 " --> pdb=" O ARG A 452 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N LEU A 454 " --> pdb=" O ASP B 384 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ASP B 384 " --> pdb=" O LEU A 454 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N SER A 456 " --> pdb=" O ILE B 382 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N ILE B 382 " --> pdb=" O SER A 456 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ARG B 387 " --> pdb=" O TYR B 406 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR B 391 " --> pdb=" O GLU B 402 " (cutoff:3.500A) removed outlier: 4.739A pdb=" N GLU B 402 " --> pdb=" O THR B 391 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'B' and resid 415 through 416 removed outlier: 3.668A pdb=" N ILE B 428 " --> pdb=" O ILE B 455 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ASP B 430 " --> pdb=" O THR B 453 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ARG B 452 " --> pdb=" O ASN C 386 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N ASN C 386 " --> pdb=" O ARG B 452 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N LEU B 454 " --> pdb=" O ASP C 384 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ASP C 384 " --> pdb=" O LEU B 454 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N SER B 456 " --> pdb=" O ILE C 382 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N ILE C 382 " --> pdb=" O SER B 456 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ARG C 387 " --> pdb=" O TYR C 406 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR C 391 " --> pdb=" O GLU C 402 " (cutoff:3.500A) removed outlier: 4.739A pdb=" N GLU C 402 " --> pdb=" O THR C 391 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'O' and resid 415 through 416 removed outlier: 3.667A pdb=" N ILE O 428 " --> pdb=" O ILE O 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP O 430 " --> pdb=" O THR O 453 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N ARG O 452 " --> pdb=" O ASN A 386 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ASN A 386 " --> pdb=" O ARG O 452 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N LEU O 454 " --> pdb=" O ASP A 384 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N ASP A 384 " --> pdb=" O LEU O 454 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N SER O 456 " --> pdb=" O ILE A 382 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N ILE A 382 " --> pdb=" O SER O 456 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ARG A 387 " --> pdb=" O TYR A 406 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR A 391 " --> pdb=" O GLU A 402 " (cutoff:3.500A) removed outlier: 4.739A pdb=" N GLU A 402 " --> pdb=" O THR A 391 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ILE A 428 " --> pdb=" O ILE A 455 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ASP A 430 " --> pdb=" O THR A 453 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N ARG A 452 " --> pdb=" O ASN B 386 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N ASN B 386 " --> pdb=" O ARG A 452 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N LEU A 454 " --> pdb=" O ASP B 384 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ASP B 384 " --> pdb=" O LEU A 454 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N SER A 456 " --> pdb=" O ILE B 382 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N ILE B 382 " --> pdb=" O SER A 456 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ARG B 387 " --> pdb=" O TYR B 406 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR B 391 " --> pdb=" O GLU B 402 " (cutoff:3.500A) removed outlier: 4.739A pdb=" N GLU B 402 " --> pdb=" O THR B 391 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ILE B 428 " --> pdb=" O ILE B 455 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ASP B 430 " --> pdb=" O THR B 453 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ARG B 452 " --> pdb=" O ASN C 386 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N ASN C 386 " --> pdb=" O ARG B 452 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N LEU B 454 " --> pdb=" O ASP C 384 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ASP C 384 " --> pdb=" O LEU B 454 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N SER B 456 " --> pdb=" O ILE C 382 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N ILE C 382 " --> pdb=" O SER B 456 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ARG C 387 " --> pdb=" O TYR C 406 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR C 391 " --> pdb=" O GLU C 402 " (cutoff:3.500A) removed outlier: 4.739A pdb=" N GLU C 402 " --> pdb=" O THR C 391 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ILE C 428 " --> pdb=" O ILE C 455 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ASP C 430 " --> pdb=" O THR C 453 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ASP D 384 " --> pdb=" O LEU C 454 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ILE D 382 " --> pdb=" O SER C 456 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ARG D 387 " --> pdb=" O TYR D 406 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR D 391 " --> pdb=" O GLU D 402 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N GLU D 402 " --> pdb=" O THR D 391 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ILE D 428 " --> pdb=" O ILE D 455 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ASP D 430 " --> pdb=" O THR D 453 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N ILE E 382 " --> pdb=" O SER D 456 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG E 387 " --> pdb=" O TYR E 406 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N THR E 391 " --> pdb=" O GLU E 402 " (cutoff:3.500A) removed outlier: 4.740A pdb=" N GLU E 402 " --> pdb=" O THR E 391 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'E' and resid 415 through 416 removed outlier: 3.667A pdb=" N ILE E 428 " --> pdb=" O ILE E 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP E 430 " --> pdb=" O THR E 453 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ILE F 382 " --> pdb=" O SER E 456 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ARG F 387 " --> pdb=" O TYR F 406 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR F 391 " --> pdb=" O GLU F 402 " (cutoff:3.500A) removed outlier: 4.740A pdb=" N GLU F 402 " --> pdb=" O THR F 391 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'F' and resid 415 through 416 removed outlier: 3.667A pdb=" N ILE F 428 " --> pdb=" O ILE F 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP F 430 " --> pdb=" O THR F 453 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N ARG F 452 " --> pdb=" O ASN G 386 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ASN G 386 " --> pdb=" O ARG F 452 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LEU F 454 " --> pdb=" O ASP G 384 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N ASP G 384 " --> pdb=" O LEU F 454 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N SER F 456 " --> pdb=" O ILE G 382 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N ILE G 382 " --> pdb=" O SER F 456 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ARG G 387 " --> pdb=" O TYR G 406 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR G 391 " --> pdb=" O GLU G 402 " (cutoff:3.500A) removed outlier: 4.739A pdb=" N GLU G 402 " --> pdb=" O THR G 391 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'G' and resid 415 through 416 removed outlier: 3.667A pdb=" N ILE G 428 " --> pdb=" O ILE G 455 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ASP G 430 " --> pdb=" O THR G 453 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ARG G 452 " --> pdb=" O ASN H 386 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ASN H 386 " --> pdb=" O ARG G 452 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LEU G 454 " --> pdb=" O ASP H 384 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ASP H 384 " --> pdb=" O LEU G 454 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N SER G 456 " --> pdb=" O ILE H 382 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N ILE H 382 " --> pdb=" O SER G 456 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ARG H 387 " --> pdb=" O TYR H 406 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR H 391 " --> pdb=" O GLU H 402 " (cutoff:3.500A) removed outlier: 4.739A pdb=" N GLU H 402 " --> pdb=" O THR H 391 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'H' and resid 415 through 416 removed outlier: 3.668A pdb=" N ILE H 428 " --> pdb=" O ILE H 455 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ASP H 430 " --> pdb=" O THR H 453 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ARG H 452 " --> pdb=" O ASN I 386 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ASP I 384 " --> pdb=" O LEU H 454 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N ILE I 382 " --> pdb=" O SER H 456 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ARG I 387 " --> pdb=" O TYR I 406 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR I 391 " --> pdb=" O GLU I 402 " (cutoff:3.500A) removed outlier: 4.739A pdb=" N GLU I 402 " --> pdb=" O THR I 391 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'I' and resid 415 through 416 removed outlier: 3.667A pdb=" N ILE I 428 " --> pdb=" O ILE I 455 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ASP I 430 " --> pdb=" O THR I 453 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N ILE J 382 " --> pdb=" O SER I 456 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ARG J 387 " --> pdb=" O TYR J 406 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR J 391 " --> pdb=" O GLU J 402 " (cutoff:3.500A) removed outlier: 4.740A pdb=" N GLU J 402 " --> pdb=" O THR J 391 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'J' and resid 415 through 416 removed outlier: 3.667A pdb=" N ILE J 428 " --> pdb=" O ILE J 455 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ASP J 430 " --> pdb=" O THR J 453 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ARG J 452 " --> pdb=" O ASN K 386 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ILE K 382 " --> pdb=" O SER J 456 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ARG K 387 " --> pdb=" O TYR K 406 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR K 391 " --> pdb=" O GLU K 402 " (cutoff:3.500A) removed outlier: 4.739A pdb=" N GLU K 402 " --> pdb=" O THR K 391 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'K' and resid 415 through 416 removed outlier: 3.667A pdb=" N ILE K 428 " --> pdb=" O ILE K 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP K 430 " --> pdb=" O THR K 453 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ARG K 452 " --> pdb=" O ASN L 386 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ASN L 386 " --> pdb=" O ARG K 452 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N LEU K 454 " --> pdb=" O ASP L 384 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N ASP L 384 " --> pdb=" O LEU K 454 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N SER K 456 " --> pdb=" O ILE L 382 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N ILE L 382 " --> pdb=" O SER K 456 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ARG L 387 " --> pdb=" O TYR L 406 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR L 391 " --> pdb=" O GLU L 402 " (cutoff:3.500A) removed outlier: 4.740A pdb=" N GLU L 402 " --> pdb=" O THR L 391 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'L' and resid 415 through 416 removed outlier: 3.667A pdb=" N ILE L 428 " --> pdb=" O ILE L 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP L 430 " --> pdb=" O THR L 453 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N ARG L 452 " --> pdb=" O ASN M 386 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N ASN M 386 " --> pdb=" O ARG L 452 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N LEU L 454 " --> pdb=" O ASP M 384 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N ASP M 384 " --> pdb=" O LEU L 454 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N SER L 456 " --> pdb=" O ILE M 382 " (cutoff:3.500A) removed outlier: 4.217A pdb=" N ILE M 382 " --> pdb=" O SER L 456 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ARG M 387 " --> pdb=" O TYR M 406 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR M 391 " --> pdb=" O GLU M 402 " (cutoff:3.500A) removed outlier: 4.739A pdb=" N GLU M 402 " --> pdb=" O THR M 391 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'M' and resid 415 through 416 removed outlier: 3.666A pdb=" N ILE M 428 " --> pdb=" O ILE M 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP M 430 " --> pdb=" O THR M 453 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ILE N 382 " --> pdb=" O SER M 456 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ARG N 387 " --> pdb=" O TYR N 406 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR N 391 " --> pdb=" O GLU N 402 " (cutoff:3.500A) removed outlier: 4.739A pdb=" N GLU N 402 " --> pdb=" O THR N 391 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'N' and resid 415 through 416 removed outlier: 3.668A pdb=" N ILE N 428 " --> pdb=" O ILE N 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP N 430 " --> pdb=" O THR N 453 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ARG N 452 " --> pdb=" O ASN O 386 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N ASN O 386 " --> pdb=" O ARG N 452 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N LEU N 454 " --> pdb=" O ASP O 384 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ASP O 384 " --> pdb=" O LEU N 454 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N ILE O 382 " --> pdb=" O SER N 456 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ARG O 387 " --> pdb=" O TYR O 406 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N THR O 391 " --> pdb=" O GLU O 402 " (cutoff:3.500A) removed outlier: 4.740A pdb=" N GLU O 402 " --> pdb=" O THR O 391 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'B' and resid 36 through 41 removed outlier: 6.281A pdb=" N ILE B 68 " --> pdb=" O ASP B 39 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'B' and resid 57 through 59 Processing sheet with id=AD4, first strand: chain 'B' and resid 108 through 113 removed outlier: 3.642A pdb=" N ARG B 108 " --> pdb=" O GLY B 151 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N GLY B 151 " --> pdb=" O ARG B 108 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N ALA B 110 " --> pdb=" O VAL B 149 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N VAL B 112 " --> pdb=" O PHE B 147 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N PHE B 147 " --> pdb=" O VAL B 112 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'B' and resid 178 through 184 removed outlier: 3.596A pdb=" N MET B 183 " --> pdb=" O LEU B 278 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'B' and resid 193 through 196 removed outlier: 3.724A pdb=" N MET B 202 " --> pdb=" O TYR B 195 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'B' and resid 327 through 331 Processing sheet with id=AD8, first strand: chain 'C' and resid 36 through 41 removed outlier: 6.281A pdb=" N ILE C 68 " --> pdb=" O ASP C 39 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'C' and resid 57 through 59 Processing sheet with id=AE1, first strand: chain 'C' and resid 108 through 113 removed outlier: 3.641A pdb=" N ARG C 108 " --> pdb=" O GLY C 151 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N GLY C 151 " --> pdb=" O ARG C 108 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N ALA C 110 " --> pdb=" O VAL C 149 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N VAL C 112 " --> pdb=" O PHE C 147 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N PHE C 147 " --> pdb=" O VAL C 112 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'C' and resid 178 through 184 removed outlier: 3.596A pdb=" N MET C 183 " --> pdb=" O LEU C 278 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'C' and resid 193 through 196 removed outlier: 3.725A pdb=" N MET C 202 " --> pdb=" O TYR C 195 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'C' and resid 327 through 331 Processing sheet with id=AE5, first strand: chain 'D' and resid 36 through 41 removed outlier: 6.281A pdb=" N ILE D 68 " --> pdb=" O ASP D 39 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'D' and resid 57 through 59 Processing sheet with id=AE7, first strand: chain 'D' and resid 108 through 113 removed outlier: 3.641A pdb=" N ARG D 108 " --> pdb=" O GLY D 151 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N GLY D 151 " --> pdb=" O ARG D 108 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N ALA D 110 " --> pdb=" O VAL D 149 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL D 112 " --> pdb=" O PHE D 147 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N PHE D 147 " --> pdb=" O VAL D 112 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'D' and resid 178 through 184 removed outlier: 3.597A pdb=" N MET D 183 " --> pdb=" O LEU D 278 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'D' and resid 193 through 196 removed outlier: 3.725A pdb=" N MET D 202 " --> pdb=" O TYR D 195 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'D' and resid 327 through 331 Processing sheet with id=AF2, first strand: chain 'E' and resid 36 through 41 removed outlier: 6.280A pdb=" N ILE E 68 " --> pdb=" O ASP E 39 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'E' and resid 57 through 59 Processing sheet with id=AF4, first strand: chain 'E' and resid 108 through 113 removed outlier: 3.642A pdb=" N ARG E 108 " --> pdb=" O GLY E 151 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N GLY E 151 " --> pdb=" O ARG E 108 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N ALA E 110 " --> pdb=" O VAL E 149 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N VAL E 112 " --> pdb=" O PHE E 147 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N PHE E 147 " --> pdb=" O VAL E 112 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'E' and resid 178 through 184 removed outlier: 3.596A pdb=" N MET E 183 " --> pdb=" O LEU E 278 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'E' and resid 193 through 196 removed outlier: 3.724A pdb=" N MET E 202 " --> pdb=" O TYR E 195 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'F' and resid 36 through 41 removed outlier: 6.280A pdb=" N ILE F 68 " --> pdb=" O ASP F 39 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'F' and resid 57 through 59 Processing sheet with id=AF9, first strand: chain 'F' and resid 108 through 113 removed outlier: 3.642A pdb=" N ARG F 108 " --> pdb=" O GLY F 151 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N GLY F 151 " --> pdb=" O ARG F 108 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N ALA F 110 " --> pdb=" O VAL F 149 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N VAL F 112 " --> pdb=" O PHE F 147 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N PHE F 147 " --> pdb=" O VAL F 112 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'F' and resid 178 through 184 removed outlier: 3.595A pdb=" N MET F 183 " --> pdb=" O LEU F 278 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'F' and resid 193 through 196 removed outlier: 3.724A pdb=" N MET F 202 " --> pdb=" O TYR F 195 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'F' and resid 327 through 331 Processing sheet with id=AG4, first strand: chain 'G' and resid 36 through 41 removed outlier: 6.281A pdb=" N ILE G 68 " --> pdb=" O ASP G 39 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'G' and resid 57 through 59 Processing sheet with id=AG6, first strand: chain 'G' and resid 108 through 113 removed outlier: 3.641A pdb=" N ARG G 108 " --> pdb=" O GLY G 151 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N GLY G 151 " --> pdb=" O ARG G 108 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N ALA G 110 " --> pdb=" O VAL G 149 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N VAL G 112 " --> pdb=" O PHE G 147 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N PHE G 147 " --> pdb=" O VAL G 112 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'G' and resid 178 through 184 removed outlier: 3.596A pdb=" N MET G 183 " --> pdb=" O LEU G 278 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'G' and resid 193 through 196 removed outlier: 3.724A pdb=" N MET G 202 " --> pdb=" O TYR G 195 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'G' and resid 327 through 331 Processing sheet with id=AH1, first strand: chain 'H' and resid 36 through 41 removed outlier: 6.281A pdb=" N ILE H 68 " --> pdb=" O ASP H 39 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'H' and resid 57 through 59 Processing sheet with id=AH3, first strand: chain 'H' and resid 108 through 113 removed outlier: 3.641A pdb=" N ARG H 108 " --> pdb=" O GLY H 151 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N GLY H 151 " --> pdb=" O ARG H 108 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N ALA H 110 " --> pdb=" O VAL H 149 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N VAL H 112 " --> pdb=" O PHE H 147 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N PHE H 147 " --> pdb=" O VAL H 112 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'H' and resid 178 through 184 removed outlier: 3.597A pdb=" N MET H 183 " --> pdb=" O LEU H 278 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'H' and resid 193 through 196 removed outlier: 3.725A pdb=" N MET H 202 " --> pdb=" O TYR H 195 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'H' and resid 327 through 331 Processing sheet with id=AH7, first strand: chain 'I' and resid 36 through 41 removed outlier: 6.281A pdb=" N ILE I 68 " --> pdb=" O ASP I 39 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'I' and resid 57 through 59 Processing sheet with id=AH9, first strand: chain 'I' and resid 108 through 113 removed outlier: 3.641A pdb=" N ARG I 108 " --> pdb=" O GLY I 151 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N GLY I 151 " --> pdb=" O ARG I 108 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N ALA I 110 " --> pdb=" O VAL I 149 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N VAL I 112 " --> pdb=" O PHE I 147 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N PHE I 147 " --> pdb=" O VAL I 112 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'I' and resid 178 through 184 removed outlier: 3.596A pdb=" N MET I 183 " --> pdb=" O LEU I 278 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'I' and resid 193 through 196 removed outlier: 3.725A pdb=" N MET I 202 " --> pdb=" O TYR I 195 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'I' and resid 327 through 331 Processing sheet with id=AI4, first strand: chain 'J' and resid 36 through 41 removed outlier: 6.281A pdb=" N ILE J 68 " --> pdb=" O ASP J 39 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'J' and resid 57 through 59 Processing sheet with id=AI6, first strand: chain 'J' and resid 108 through 113 removed outlier: 3.642A pdb=" N ARG J 108 " --> pdb=" O GLY J 151 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N GLY J 151 " --> pdb=" O ARG J 108 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N ALA J 110 " --> pdb=" O VAL J 149 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL J 112 " --> pdb=" O PHE J 147 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N PHE J 147 " --> pdb=" O VAL J 112 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'J' and resid 178 through 184 removed outlier: 3.596A pdb=" N MET J 183 " --> pdb=" O LEU J 278 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'J' and resid 193 through 196 removed outlier: 3.725A pdb=" N MET J 202 " --> pdb=" O TYR J 195 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'K' and resid 36 through 41 removed outlier: 6.281A pdb=" N ILE K 68 " --> pdb=" O ASP K 39 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'K' and resid 57 through 59 Processing sheet with id=AJ2, first strand: chain 'K' and resid 108 through 113 removed outlier: 3.642A pdb=" N ARG K 108 " --> pdb=" O GLY K 151 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N GLY K 151 " --> pdb=" O ARG K 108 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N ALA K 110 " --> pdb=" O VAL K 149 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N VAL K 112 " --> pdb=" O PHE K 147 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N PHE K 147 " --> pdb=" O VAL K 112 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'K' and resid 178 through 184 removed outlier: 3.596A pdb=" N MET K 183 " --> pdb=" O LEU K 278 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'K' and resid 193 through 196 removed outlier: 3.725A pdb=" N MET K 202 " --> pdb=" O TYR K 195 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'K' and resid 327 through 331 Processing sheet with id=AJ6, first strand: chain 'L' and resid 36 through 41 removed outlier: 6.281A pdb=" N ILE L 68 " --> pdb=" O ASP L 39 " (cutoff:3.500A) Processing sheet with id=AJ7, first strand: chain 'L' and resid 57 through 59 Processing sheet with id=AJ8, first strand: chain 'L' and resid 108 through 113 removed outlier: 3.642A pdb=" N ARG L 108 " --> pdb=" O GLY L 151 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N GLY L 151 " --> pdb=" O ARG L 108 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N ALA L 110 " --> pdb=" O VAL L 149 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N VAL L 112 " --> pdb=" O PHE L 147 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N PHE L 147 " --> pdb=" O VAL L 112 " (cutoff:3.500A) Processing sheet with id=AJ9, first strand: chain 'L' and resid 178 through 184 removed outlier: 3.596A pdb=" N MET L 183 " --> pdb=" O LEU L 278 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 'L' and resid 193 through 196 removed outlier: 3.725A pdb=" N MET L 202 " --> pdb=" O TYR L 195 " (cutoff:3.500A) Processing sheet with id=AK2, first strand: chain 'L' and resid 327 through 331 Processing sheet with id=AK3, first strand: chain 'M' and resid 36 through 41 removed outlier: 6.281A pdb=" N ILE M 68 " --> pdb=" O ASP M 39 " (cutoff:3.500A) Processing sheet with id=AK4, first strand: chain 'M' and resid 57 through 59 Processing sheet with id=AK5, first strand: chain 'M' and resid 108 through 113 removed outlier: 3.642A pdb=" N ARG M 108 " --> pdb=" O GLY M 151 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N GLY M 151 " --> pdb=" O ARG M 108 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N ALA M 110 " --> pdb=" O VAL M 149 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N VAL M 112 " --> pdb=" O PHE M 147 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N PHE M 147 " --> pdb=" O VAL M 112 " (cutoff:3.500A) Processing sheet with id=AK6, first strand: chain 'M' and resid 178 through 184 removed outlier: 3.596A pdb=" N MET M 183 " --> pdb=" O LEU M 278 " (cutoff:3.500A) Processing sheet with id=AK7, first strand: chain 'M' and resid 193 through 196 removed outlier: 3.724A pdb=" N MET M 202 " --> pdb=" O TYR M 195 " (cutoff:3.500A) Processing sheet with id=AK8, first strand: chain 'M' and resid 327 through 331 Processing sheet with id=AK9, first strand: chain 'N' and resid 36 through 41 removed outlier: 6.281A pdb=" N ILE N 68 " --> pdb=" O ASP N 39 " (cutoff:3.500A) Processing sheet with id=AL1, first strand: chain 'N' and resid 57 through 59 Processing sheet with id=AL2, first strand: chain 'N' and resid 108 through 113 removed outlier: 3.642A pdb=" N ARG N 108 " --> pdb=" O GLY N 151 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N GLY N 151 " --> pdb=" O ARG N 108 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N ALA N 110 " --> pdb=" O VAL N 149 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N VAL N 112 " --> pdb=" O PHE N 147 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N PHE N 147 " --> pdb=" O VAL N 112 " (cutoff:3.500A) Processing sheet with id=AL3, first strand: chain 'N' and resid 178 through 184 removed outlier: 3.596A pdb=" N MET N 183 " --> pdb=" O LEU N 278 " (cutoff:3.500A) Processing sheet with id=AL4, first strand: chain 'N' and resid 193 through 196 removed outlier: 3.724A pdb=" N MET N 202 " --> pdb=" O TYR N 195 " (cutoff:3.500A) Processing sheet with id=AL5, first strand: chain 'N' and resid 327 through 331 Processing sheet with id=AL6, first strand: chain 'O' and resid 36 through 41 removed outlier: 6.280A pdb=" N ILE O 68 " --> pdb=" O ASP O 39 " (cutoff:3.500A) Processing sheet with id=AL7, first strand: chain 'O' and resid 57 through 59 Processing sheet with id=AL8, first strand: chain 'O' and resid 108 through 113 removed outlier: 3.642A pdb=" N ARG O 108 " --> pdb=" O GLY O 151 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N GLY O 151 " --> pdb=" O ARG O 108 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N ALA O 110 " --> pdb=" O VAL O 149 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N VAL O 112 " --> pdb=" O PHE O 147 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N PHE O 147 " --> pdb=" O VAL O 112 " (cutoff:3.500A) Processing sheet with id=AL9, first strand: chain 'O' and resid 178 through 184 removed outlier: 3.596A pdb=" N MET O 183 " --> pdb=" O LEU O 278 " (cutoff:3.500A) Processing sheet with id=AM1, first strand: chain 'O' and resid 193 through 196 removed outlier: 3.725A pdb=" N MET O 202 " --> pdb=" O TYR O 195 " (cutoff:3.500A) Processing sheet with id=AM2, first strand: chain 'O' and resid 327 through 331 3293 hydrogen bonds defined for protein. 8976 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 26.39 Time building geometry restraints manager: 22.29 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 17296 1.33 - 1.45: 8475 1.45 - 1.57: 32744 1.57 - 1.69: 30 1.69 - 1.81: 390 Bond restraints: 58935 Sorted by residual: bond pdb=" CB GLN B 216 " pdb=" CG GLN B 216 " ideal model delta sigma weight residual 1.520 1.587 -0.067 3.00e-02 1.11e+03 5.00e+00 bond pdb=" CB GLN M 216 " pdb=" CG GLN M 216 " ideal model delta sigma weight residual 1.520 1.587 -0.067 3.00e-02 1.11e+03 4.95e+00 bond pdb=" CB GLN O 216 " pdb=" CG GLN O 216 " ideal model delta sigma weight residual 1.520 1.587 -0.067 3.00e-02 1.11e+03 4.95e+00 bond pdb=" CB GLN G 216 " pdb=" CG GLN G 216 " ideal model delta sigma weight residual 1.520 1.587 -0.067 3.00e-02 1.11e+03 4.95e+00 bond pdb=" CB GLN C 216 " pdb=" CG GLN C 216 " ideal model delta sigma weight residual 1.520 1.587 -0.067 3.00e-02 1.11e+03 4.92e+00 ... (remaining 58930 not shown) Histogram of bond angle deviations from ideal: 98.44 - 105.61: 1216 105.61 - 112.78: 31277 112.78 - 119.96: 20608 119.96 - 127.13: 26339 127.13 - 134.30: 420 Bond angle restraints: 79860 Sorted by residual: angle pdb=" CA GLU N 517 " pdb=" CB GLU N 517 " pdb=" CG GLU N 517 " ideal model delta sigma weight residual 114.10 129.67 -15.57 2.00e+00 2.50e-01 6.06e+01 angle pdb=" CA GLU M 517 " pdb=" CB GLU M 517 " pdb=" CG GLU M 517 " ideal model delta sigma weight residual 114.10 129.67 -15.57 2.00e+00 2.50e-01 6.06e+01 angle pdb=" CA GLU K 517 " pdb=" CB GLU K 517 " pdb=" CG GLU K 517 " ideal model delta sigma weight residual 114.10 129.64 -15.54 2.00e+00 2.50e-01 6.04e+01 angle pdb=" CA GLU G 517 " pdb=" CB GLU G 517 " pdb=" CG GLU G 517 " ideal model delta sigma weight residual 114.10 129.64 -15.54 2.00e+00 2.50e-01 6.04e+01 angle pdb=" CA GLU D 517 " pdb=" CB GLU D 517 " pdb=" CG GLU D 517 " ideal model delta sigma weight residual 114.10 129.64 -15.54 2.00e+00 2.50e-01 6.04e+01 ... (remaining 79855 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 14.77: 32418 14.77 - 29.54: 2347 29.54 - 44.31: 768 44.31 - 59.08: 197 59.08 - 73.85: 60 Dihedral angle restraints: 35790 sinusoidal: 14160 harmonic: 21630 Sorted by residual: dihedral pdb=" CA THR F 283 " pdb=" C THR F 283 " pdb=" N ALA F 284 " pdb=" CA ALA F 284 " ideal model delta harmonic sigma weight residual -180.00 -151.16 -28.84 0 5.00e+00 4.00e-02 3.33e+01 dihedral pdb=" CA THR D 283 " pdb=" C THR D 283 " pdb=" N ALA D 284 " pdb=" CA ALA D 284 " ideal model delta harmonic sigma weight residual -180.00 -151.18 -28.82 0 5.00e+00 4.00e-02 3.32e+01 dihedral pdb=" CA THR N 283 " pdb=" C THR N 283 " pdb=" N ALA N 284 " pdb=" CA ALA N 284 " ideal model delta harmonic sigma weight residual -180.00 -151.18 -28.82 0 5.00e+00 4.00e-02 3.32e+01 ... (remaining 35787 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.047: 5649 0.047 - 0.094: 2444 0.094 - 0.141: 878 0.141 - 0.188: 230 0.188 - 0.235: 84 Chirality restraints: 9285 Sorted by residual: chirality pdb=" CB ILE F 518 " pdb=" CA ILE F 518 " pdb=" CG1 ILE F 518 " pdb=" CG2 ILE F 518 " both_signs ideal model delta sigma weight residual False 2.64 2.41 0.24 2.00e-01 2.50e+01 1.38e+00 chirality pdb=" CB ILE I 518 " pdb=" CA ILE I 518 " pdb=" CG1 ILE I 518 " pdb=" CG2 ILE I 518 " both_signs ideal model delta sigma weight residual False 2.64 2.41 0.23 2.00e-01 2.50e+01 1.37e+00 chirality pdb=" CB ILE K 518 " pdb=" CA ILE K 518 " pdb=" CG1 ILE K 518 " pdb=" CG2 ILE K 518 " both_signs ideal model delta sigma weight residual False 2.64 2.41 0.23 2.00e-01 2.50e+01 1.36e+00 ... (remaining 9282 not shown) Planarity restraints: 10320 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ARG D 370 " 0.068 5.00e-02 4.00e+02 1.05e-01 1.75e+01 pdb=" N PRO D 371 " -0.181 5.00e-02 4.00e+02 pdb=" CA PRO D 371 " 0.057 5.00e-02 4.00e+02 pdb=" CD PRO D 371 " 0.056 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ARG G 370 " 0.068 5.00e-02 4.00e+02 1.05e-01 1.75e+01 pdb=" N PRO G 371 " -0.181 5.00e-02 4.00e+02 pdb=" CA PRO G 371 " 0.056 5.00e-02 4.00e+02 pdb=" CD PRO G 371 " 0.056 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ARG J 370 " -0.068 5.00e-02 4.00e+02 1.05e-01 1.75e+01 pdb=" N PRO J 371 " 0.181 5.00e-02 4.00e+02 pdb=" CA PRO J 371 " -0.057 5.00e-02 4.00e+02 pdb=" CD PRO J 371 " -0.056 5.00e-02 4.00e+02 ... (remaining 10317 not shown) Histogram of nonbonded interaction distances: 1.84 - 2.45: 192 2.45 - 3.06: 33151 3.06 - 3.67: 84221 3.67 - 4.29: 116454 4.29 - 4.90: 196995 Nonbonded interactions: 431013 Sorted by model distance: nonbonded pdb=" N GLY E 223 " pdb=" O GLN F 178 " model vdw 1.837 2.520 nonbonded pdb=" N GLY J 223 " pdb=" O GLN K 178 " model vdw 1.898 2.520 nonbonded pdb=" O THR A 188 " pdb=" NH1 ARG O 415 " model vdw 1.966 2.520 nonbonded pdb=" ND2 ASN K 506 " pdb=" OG SER M 541 " model vdw 2.002 2.520 nonbonded pdb=" O LEU M 197 " pdb=" NH1 ARG M 411 " model vdw 2.081 2.520 ... (remaining 431008 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 195 5.16 5 C 36690 2.51 5 N 10005 2.21 5 O 11085 1.98 5 sf(0) = scattering factor at diffraction angle 0. 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: 1.660 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.050 Extract box with map and model: 9.460 Check model and map are aligned: 0.670 Process input model: 125.030 Find NCS groups from input model: 3.070 Set up NCS constraints: 0.330 Set refine NCS operators: 0.000 Set scattering table: 0.420 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.560 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 143.260 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6889 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 : 0.008 0.067 58935 Z= 0.552 Angle : 1.192 18.002 79860 Z= 0.632 Chirality : 0.062 0.235 9285 Planarity : 0.008 0.105 10320 Dihedral : 12.829 73.855 21840 Min Nonbonded Distance : 1.837 Molprobity Statistics. All-atom Clashscore : 8.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.24 % Favored : 94.76 % Rotamer Outliers : 5.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.26 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.68 (0.08), residues: 7440 helix: -4.83 (0.05), residues: 1425 sheet: -2.45 (0.09), residues: 2385 loop : -2.75 (0.08), residues: 3630 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14880 Ramachandran restraints generated. 7440 Oldfield, 0 Emsley, 7440 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14880 Ramachandran restraints generated. 7440 Oldfield, 0 Emsley, 7440 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2497 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 360 poor density : 2137 time to evaluate : 5.274 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 360 outliers final: 95 residues processed: 2236 average time/residue: 0.5667 time to fit residues: 2087.7855 Evaluate side-chains 1500 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 95 poor density : 1405 time to evaluate : 5.206 Switching outliers to nearest non-outliers outliers start: 95 outliers final: 0 residues processed: 95 average time/residue: 0.4206 time to fit residues: 82.5924 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 750 random chunks: chunk 633 optimal weight: 0.9990 chunk 568 optimal weight: 0.8980 chunk 315 optimal weight: 0.9980 chunk 194 optimal weight: 1.9990 chunk 383 optimal weight: 0.9990 chunk 303 optimal weight: 0.9980 chunk 587 optimal weight: 1.9990 chunk 227 optimal weight: 8.9990 chunk 357 optimal weight: 9.9990 chunk 437 optimal weight: 0.9980 chunk 681 optimal weight: 0.6980 overall best weight: 0.9180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 340 ASN A 378 ASN ** A 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 536 GLN ** B 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 169 GLN B 286 GLN B 340 ASN B 378 ASN ** B 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 97 GLN C 169 GLN ** C 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 378 ASN C 477 ASN ** D 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 378 ASN ** E 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 378 ASN ** F 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 531 ASN ** G 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 378 ASN ** G 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 547 GLN ** H 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 364 GLN H 531 ASN ** H 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 276 ASN ** I 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 482 GLN I 536 GLN I 547 GLN ** J 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 547 GLN ** K 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 142 ASN K 161 ASN K 170 ASN ** K 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 547 GLN ** L 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 169 GLN L 170 ASN ** L 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 378 ASN L 403 HIS L 463 HIS ** L 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 547 GLN M 169 GLN ** M 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 378 ASN ** M 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 340 ASN N 364 GLN ** N 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 531 ASN N 547 GLN O 97 GLN ** O 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 340 ASN ** O 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 531 ASN Total number of N/Q/H flips: 42 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7004 moved from start: 0.2867 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.062 58935 Z= 0.263 Angle : 0.761 11.672 79860 Z= 0.395 Chirality : 0.048 0.179 9285 Planarity : 0.006 0.082 10320 Dihedral : 6.341 25.518 8055 Min Nonbonded Distance : 2.095 Molprobity Statistics. All-atom Clashscore : 10.55 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.45 % Favored : 96.55 % Rotamer Outliers : 0.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.26 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.94 (0.08), residues: 7440 helix: -3.73 (0.08), residues: 1380 sheet: -1.97 (0.09), residues: 3030 loop : -2.52 (0.09), residues: 3030 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14880 Ramachandran restraints generated. 7440 Oldfield, 0 Emsley, 7440 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14880 Ramachandran restraints generated. 7440 Oldfield, 0 Emsley, 7440 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1743 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 1736 time to evaluate : 5.552 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 7 outliers final: 1 residues processed: 1736 average time/residue: 0.5536 time to fit residues: 1610.0894 Evaluate side-chains 1375 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1374 time to evaluate : 5.192 Switching outliers to nearest non-outliers outliers start: 1 outliers final: 0 residues processed: 1 average time/residue: 0.3929 time to fit residues: 8.0084 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 750 random chunks: chunk 378 optimal weight: 0.8980 chunk 211 optimal weight: 1.9990 chunk 566 optimal weight: 0.5980 chunk 463 optimal weight: 0.0270 chunk 187 optimal weight: 2.9990 chunk 682 optimal weight: 0.9980 chunk 737 optimal weight: 2.9990 chunk 607 optimal weight: 8.9990 chunk 676 optimal weight: 0.7980 chunk 232 optimal weight: 0.2980 chunk 547 optimal weight: 0.9980 overall best weight: 0.5238 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 109 ASN ** A 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 340 ASN ** A 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 531 ASN A 536 GLN ** A 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 142 ASN ** B 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 482 GLN ** D 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 477 ASN ** D 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 421 GLN ** E 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 170 ASN F 286 GLN ** F 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 421 GLN ** F 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 531 ASN ** H 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 531 ASN ** H 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 482 GLN I 531 ASN I 547 GLN J 266 ASN ** J 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 482 GLN J 531 ASN K 97 GLN K 142 ASN ** K 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 547 GLN L 78 ASN L 266 ASN ** L 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 463 HIS ** M 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 378 ASN ** M 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 482 GLN M 531 ASN M 547 GLN N 142 ASN ** N 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 432 ASN ** N 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 432 ASN ** O 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 531 ASN Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7004 moved from start: 0.3550 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.057 58935 Z= 0.190 Angle : 0.681 11.976 79860 Z= 0.345 Chirality : 0.046 0.197 9285 Planarity : 0.005 0.069 10320 Dihedral : 5.670 26.556 8055 Min Nonbonded Distance : 2.056 Molprobity Statistics. All-atom Clashscore : 9.67 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.53 % Favored : 96.47 % Rotamer Outliers : 0.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.26 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.44 (0.08), residues: 7440 helix: -2.94 (0.10), residues: 1395 sheet: -1.69 (0.09), residues: 3030 loop : -2.38 (0.10), residues: 3015 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14880 Ramachandran restraints generated. 7440 Oldfield, 0 Emsley, 7440 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14880 Ramachandran restraints generated. 7440 Oldfield, 0 Emsley, 7440 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1685 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 1681 time to evaluate : 6.482 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 4 outliers final: 0 residues processed: 1682 average time/residue: 0.5498 time to fit residues: 1558.7841 Evaluate side-chains 1355 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1355 time to evaluate : 5.260 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 7.3623 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 750 random chunks: chunk 674 optimal weight: 2.9990 chunk 512 optimal weight: 0.9990 chunk 354 optimal weight: 0.9980 chunk 75 optimal weight: 1.9990 chunk 325 optimal weight: 0.9980 chunk 458 optimal weight: 5.9990 chunk 684 optimal weight: 0.5980 chunk 724 optimal weight: 3.9990 chunk 357 optimal weight: 0.9980 chunk 648 optimal weight: 5.9990 chunk 195 optimal weight: 0.8980 overall best weight: 0.8980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 109 ASN ** A 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 286 GLN A 531 ASN ** A 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 340 ASN B 547 GLN C 169 GLN ** C 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 357 ASN D 463 HIS ** D 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 142 ASN ** F 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 364 GLN ** G 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 547 GLN H 142 ASN ** H 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 378 ASN H 482 GLN H 547 GLN I 142 ASN I 276 ASN ** I 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 506 ASN J 276 ASN ** J 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 286 GLN L 463 HIS L 547 GLN M 78 ASN ** M 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 378 ASN ** M 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 482 GLN ** N 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 547 GLN ** O 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 364 GLN O 482 GLN Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7086 moved from start: 0.4085 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.055 58935 Z= 0.233 Angle : 0.655 10.653 79860 Z= 0.333 Chirality : 0.046 0.209 9285 Planarity : 0.005 0.069 10320 Dihedral : 5.343 25.356 8055 Min Nonbonded Distance : 2.024 Molprobity Statistics. All-atom Clashscore : 10.04 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.07 % Favored : 95.93 % Rotamer Outliers : 0.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.26 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.89 (0.09), residues: 7440 helix: -2.18 (0.12), residues: 1410 sheet: -1.38 (0.09), residues: 2985 loop : -2.16 (0.10), residues: 3045 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14880 Ramachandran restraints generated. 7440 Oldfield, 0 Emsley, 7440 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14880 Ramachandran restraints generated. 7440 Oldfield, 0 Emsley, 7440 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1605 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 1602 time to evaluate : 5.381 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 3 outliers final: 1 residues processed: 1604 average time/residue: 0.5357 time to fit residues: 1457.7000 Evaluate side-chains 1328 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1327 time to evaluate : 5.168 Switching outliers to nearest non-outliers outliers start: 1 outliers final: 0 residues processed: 1 average time/residue: 0.3963 time to fit residues: 8.0307 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 750 random chunks: chunk 603 optimal weight: 5.9990 chunk 411 optimal weight: 1.9990 chunk 10 optimal weight: 0.9990 chunk 539 optimal weight: 0.9980 chunk 299 optimal weight: 0.6980 chunk 618 optimal weight: 1.9990 chunk 501 optimal weight: 8.9990 chunk 0 optimal weight: 10.0000 chunk 370 optimal weight: 3.9990 chunk 650 optimal weight: 20.0000 chunk 182 optimal weight: 2.9990 overall best weight: 1.3386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 482 GLN C 169 GLN ** C 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 378 ASN ** D 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 357 ASN ** D 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 286 GLN ** F 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 547 GLN ** H 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 378 ASN ** I 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 142 ASN ** J 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 482 GLN K 286 GLN ** K 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 547 GLN L 78 ASN L 142 ASN L 364 GLN L 463 HIS L 531 ASN M 169 GLN ** M 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 364 GLN ** M 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 142 ASN ** O 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 364 GLN O 432 ASN Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7178 moved from start: 0.4628 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.005 0.075 58935 Z= 0.298 Angle : 0.687 13.635 79860 Z= 0.352 Chirality : 0.047 0.300 9285 Planarity : 0.005 0.111 10320 Dihedral : 5.334 24.178 8055 Min Nonbonded Distance : 2.026 Molprobity Statistics. All-atom Clashscore : 10.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.33 % Favored : 95.67 % Rotamer Outliers : 0.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.26 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.60 (0.09), residues: 7440 helix: -1.63 (0.12), residues: 1440 sheet: -1.25 (0.09), residues: 2985 loop : -2.10 (0.10), residues: 3015 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14880 Ramachandran restraints generated. 7440 Oldfield, 0 Emsley, 7440 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14880 Ramachandran restraints generated. 7440 Oldfield, 0 Emsley, 7440 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1546 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 1544 time to evaluate : 5.350 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 2 outliers final: 0 residues processed: 1545 average time/residue: 0.5339 time to fit residues: 1404.7651 Evaluate side-chains 1264 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1264 time to evaluate : 5.203 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 7.2642 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 750 random chunks: chunk 243 optimal weight: 0.8980 chunk 652 optimal weight: 0.0170 chunk 143 optimal weight: 0.6980 chunk 425 optimal weight: 1.9990 chunk 178 optimal weight: 1.9990 chunk 725 optimal weight: 0.6980 chunk 602 optimal weight: 7.9990 chunk 335 optimal weight: 0.6980 chunk 60 optimal weight: 0.0570 chunk 240 optimal weight: 0.0010 chunk 380 optimal weight: 2.9990 overall best weight: 0.2942 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 432 ASN A 463 HIS A 482 GLN ** A 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 378 ASN B 482 GLN ** C 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 378 ASN ** D 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 432 ASN E 286 GLN ** E 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 286 GLN ** F 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 97 GLN ** G 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 432 ASN ** G 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 482 GLN ** H 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 378 ASN ** I 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 378 ASN ** I 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 170 ASN ** J 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 463 HIS ** J 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 78 ASN L 364 GLN L 463 HIS L 531 ASN L 547 GLN M 78 ASN M 169 GLN ** M 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 364 GLN M 378 ASN ** M 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 547 GLN ** N 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 340 ASN ** N 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 378 ASN ** N 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 170 ASN ** O 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 340 ASN O 432 ASN ** O 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7101 moved from start: 0.4857 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.065 58935 Z= 0.173 Angle : 0.643 10.949 79860 Z= 0.323 Chirality : 0.046 0.202 9285 Planarity : 0.005 0.107 10320 Dihedral : 5.036 24.231 8055 Min Nonbonded Distance : 2.061 Molprobity Statistics. All-atom Clashscore : 10.17 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.49 % Favored : 96.51 % Rotamer Outliers : 0.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.26 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.34 (0.09), residues: 7440 helix: -1.37 (0.13), residues: 1440 sheet: -1.10 (0.09), residues: 2985 loop : -1.96 (0.10), residues: 3015 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14880 Ramachandran restraints generated. 7440 Oldfield, 0 Emsley, 7440 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14880 Ramachandran restraints generated. 7440 Oldfield, 0 Emsley, 7440 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1610 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 1607 time to evaluate : 5.298 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 3 outliers final: 1 residues processed: 1609 average time/residue: 0.5448 time to fit residues: 1487.8960 Evaluate side-chains 1303 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1302 time to evaluate : 5.210 Switching outliers to nearest non-outliers outliers start: 1 outliers final: 0 residues processed: 1 average time/residue: 0.4018 time to fit residues: 8.0643 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 750 random chunks: chunk 699 optimal weight: 0.8980 chunk 81 optimal weight: 2.9990 chunk 413 optimal weight: 8.9990 chunk 529 optimal weight: 9.9990 chunk 410 optimal weight: 0.6980 chunk 610 optimal weight: 0.0980 chunk 405 optimal weight: 2.9990 chunk 722 optimal weight: 2.9990 chunk 452 optimal weight: 0.0570 chunk 440 optimal weight: 0.0980 chunk 333 optimal weight: 4.9990 overall best weight: 0.3698 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 506 ASN ** A 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 378 ASN B 463 HIS B 482 GLN ** C 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 378 ASN ** D 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 364 GLN D 378 ASN E 286 GLN ** E 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 286 GLN ** F 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 266 ASN ** G 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 482 GLN H 286 GLN I 276 ASN ** I 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 378 ASN I 531 ASN ** J 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 286 GLN K 357 ASN ** K 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 547 GLN L 142 ASN L 266 ASN L 378 ASN L 463 HIS L 531 ASN M 169 GLN ** M 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 378 ASN ** M 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 340 ASN ** N 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 378 ASN N 432 ASN ** N 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 482 GLN Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7097 moved from start: 0.5063 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.062 58935 Z= 0.171 Angle : 0.632 10.978 79860 Z= 0.318 Chirality : 0.045 0.232 9285 Planarity : 0.005 0.067 10320 Dihedral : 4.858 23.402 8055 Min Nonbonded Distance : 2.075 Molprobity Statistics. All-atom Clashscore : 10.19 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.63 % Favored : 96.37 % Rotamer Outliers : 0.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.26 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.11 (0.09), residues: 7440 helix: -1.07 (0.13), residues: 1440 sheet: -0.97 (0.09), residues: 2985 loop : -1.86 (0.10), residues: 3015 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14880 Ramachandran restraints generated. 7440 Oldfield, 0 Emsley, 7440 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14880 Ramachandran restraints generated. 7440 Oldfield, 0 Emsley, 7440 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1577 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 1575 time to evaluate : 5.341 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 2 outliers final: 0 residues processed: 1576 average time/residue: 0.5756 time to fit residues: 1551.1459 Evaluate side-chains 1293 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1293 time to evaluate : 5.307 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 7.3706 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 750 random chunks: chunk 447 optimal weight: 0.6980 chunk 288 optimal weight: 6.9990 chunk 431 optimal weight: 0.9990 chunk 217 optimal weight: 0.5980 chunk 142 optimal weight: 2.9990 chunk 140 optimal weight: 0.0470 chunk 459 optimal weight: 0.3980 chunk 492 optimal weight: 0.6980 chunk 357 optimal weight: 0.9980 chunk 67 optimal weight: 0.8980 chunk 568 optimal weight: 2.9990 overall best weight: 0.4878 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 463 HIS ** A 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 378 ASN B 482 GLN ** C 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 378 ASN D 97 GLN ** D 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 378 ASN ** E 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 286 GLN ** E 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 286 GLN ** F 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 482 GLN G 547 GLN H 97 GLN ** I 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 378 ASN I 531 ASN ** J 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 266 ASN K 286 GLN ** K 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 547 GLN ** L 303 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 378 ASN L 463 HIS L 531 ASN M 169 GLN ** M 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 378 ASN ** M 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 266 ASN ** N 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 340 ASN ** N 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 286 GLN O 378 ASN Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7102 moved from start: 0.5190 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.086 58935 Z= 0.183 Angle : 0.632 10.811 79860 Z= 0.318 Chirality : 0.045 0.263 9285 Planarity : 0.005 0.078 10320 Dihedral : 4.788 26.047 8055 Min Nonbonded Distance : 2.033 Molprobity Statistics. All-atom Clashscore : 9.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.74 % Favored : 96.26 % Rotamer Outliers : 0.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.26 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.95 (0.09), residues: 7440 helix: -0.90 (0.13), residues: 1440 sheet: -0.90 (0.09), residues: 3000 loop : -1.74 (0.10), residues: 3000 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14880 Ramachandran restraints generated. 7440 Oldfield, 0 Emsley, 7440 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14880 Ramachandran restraints generated. 7440 Oldfield, 0 Emsley, 7440 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1553 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1552 time to evaluate : 5.386 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 1 outliers final: 0 residues processed: 1553 average time/residue: 0.5478 time to fit residues: 1452.9629 Evaluate side-chains 1286 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1286 time to evaluate : 5.266 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 7.3270 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 750 random chunks: chunk 657 optimal weight: 0.9980 chunk 692 optimal weight: 0.9980 chunk 631 optimal weight: 0.7980 chunk 673 optimal weight: 0.5980 chunk 405 optimal weight: 4.9990 chunk 293 optimal weight: 0.6980 chunk 528 optimal weight: 6.9990 chunk 206 optimal weight: 8.9990 chunk 608 optimal weight: 0.8980 chunk 637 optimal weight: 1.9990 chunk 671 optimal weight: 0.0010 overall best weight: 0.5986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 142 ASN A 276 ASN ** A 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 378 ASN B 463 HIS B 482 GLN ** C 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 378 ASN ** D 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 378 ASN E 266 ASN E 286 GLN ** E 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 286 GLN ** F 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 482 GLN ** G 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 482 GLN G 547 GLN ** H 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 378 ASN ** I 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 378 ASN I 531 ASN ** J 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 266 ASN K 286 GLN ** K 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 547 GLN L 378 ASN L 463 HIS L 531 ASN M 169 GLN ** M 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 378 ASN ** M 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 340 ASN ** N 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 378 ASN ** N 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 378 ASN Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7117 moved from start: 0.5352 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.064 58935 Z= 0.190 Angle : 0.630 10.397 79860 Z= 0.318 Chirality : 0.045 0.240 9285 Planarity : 0.004 0.059 10320 Dihedral : 4.746 23.436 8055 Min Nonbonded Distance : 2.049 Molprobity Statistics. All-atom Clashscore : 10.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.80 % Favored : 96.20 % Rotamer Outliers : 0.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.26 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.80 (0.09), residues: 7440 helix: -0.78 (0.13), residues: 1440 sheet: -0.80 (0.09), residues: 3030 loop : -1.66 (0.11), residues: 2970 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14880 Ramachandran restraints generated. 7440 Oldfield, 0 Emsley, 7440 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14880 Ramachandran restraints generated. 7440 Oldfield, 0 Emsley, 7440 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1544 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1543 time to evaluate : 5.263 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 1 outliers final: 0 residues processed: 1544 average time/residue: 0.5487 time to fit residues: 1451.4583 Evaluate side-chains 1293 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1293 time to evaluate : 5.510 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 7.9418 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 750 random chunks: chunk 442 optimal weight: 0.9980 chunk 712 optimal weight: 4.9990 chunk 434 optimal weight: 3.9990 chunk 337 optimal weight: 0.8980 chunk 495 optimal weight: 0.7980 chunk 747 optimal weight: 0.5980 chunk 687 optimal weight: 2.9990 chunk 594 optimal weight: 1.9990 chunk 61 optimal weight: 9.9990 chunk 459 optimal weight: 2.9990 chunk 364 optimal weight: 1.9990 overall best weight: 1.0582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 170 ASN A 196 ASN A 364 GLN A 463 HIS ** A 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 288 HIS B 378 ASN B 463 HIS B 482 GLN ** C 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 378 ASN ** C 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 378 ASN D 482 GLN E 286 GLN E 506 ASN F 286 GLN ** F 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 432 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 482 GLN G 547 GLN H 286 GLN ** I 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 170 ASN ** J 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 286 GLN ** K 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 547 GLN L 169 GLN ** L 303 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 463 HIS L 531 ASN M 169 GLN ** M 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 378 ASN ** M 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 378 ASN ** N 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7186 moved from start: 0.5583 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.064 58935 Z= 0.254 Angle : 0.666 10.437 79860 Z= 0.338 Chirality : 0.046 0.260 9285 Planarity : 0.005 0.060 10320 Dihedral : 4.885 23.922 8055 Min Nonbonded Distance : 2.030 Molprobity Statistics. All-atom Clashscore : 11.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.34 % Favored : 95.66 % Rotamer Outliers : 0.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.26 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.76 (0.09), residues: 7440 helix: -0.77 (0.13), residues: 1455 sheet: -0.76 (0.09), residues: 3030 loop : -1.66 (0.11), residues: 2955 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14880 Ramachandran restraints generated. 7440 Oldfield, 0 Emsley, 7440 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14880 Ramachandran restraints generated. 7440 Oldfield, 0 Emsley, 7440 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1509 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 1506 time to evaluate : 5.235 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 3 outliers final: 1 residues processed: 1507 average time/residue: 0.5465 time to fit residues: 1404.3279 Evaluate side-chains 1285 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1284 time to evaluate : 5.304 Switching outliers to nearest non-outliers outliers start: 1 outliers final: 0 residues processed: 1 average time/residue: 0.4083 time to fit residues: 8.1363 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 750 random chunks: chunk 472 optimal weight: 0.7980 chunk 633 optimal weight: 4.9990 chunk 182 optimal weight: 0.6980 chunk 548 optimal weight: 5.9990 chunk 87 optimal weight: 1.9990 chunk 165 optimal weight: 0.0070 chunk 595 optimal weight: 0.9980 chunk 249 optimal weight: 1.9990 chunk 611 optimal weight: 5.9990 chunk 75 optimal weight: 0.9980 chunk 109 optimal weight: 0.0270 overall best weight: 0.5056 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 170 ASN ** A 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 378 ASN B 482 GLN ** C 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 378 ASN ** D 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 286 GLN ** E 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 286 GLN ** F 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 364 GLN ** G 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 547 GLN ** H 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 531 ASN ** I 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 531 ASN ** J 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 170 ASN ** J 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 378 ASN J 463 HIS ** J 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 286 GLN ** K 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 547 GLN ** L 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 260 GLN L 463 HIS L 531 ASN M 169 GLN ** M 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 378 ASN ** M 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 340 ASN N 364 GLN ** N 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 531 ASN ** O 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4223 r_free = 0.4223 target = 0.200035 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3420 r_free = 0.3420 target = 0.131384 restraints weight = 80737.939| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.3479 r_free = 0.3479 target = 0.135194 restraints weight = 50772.196| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.3493 r_free = 0.3493 target = 0.136477 restraints weight = 39241.679| |-----------------------------------------------------------------------------| r_work (final): 0.3249 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8196 moved from start: 0.5728 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.087 58935 Z= 0.186 Angle : 0.634 10.000 79860 Z= 0.319 Chirality : 0.046 0.245 9285 Planarity : 0.004 0.058 10320 Dihedral : 4.743 25.771 8055 Min Nonbonded Distance : 2.023 Molprobity Statistics. All-atom Clashscore : 10.79 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.71 % Favored : 96.29 % Rotamer Outliers : 0.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.26 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.65 (0.09), residues: 7440 helix: -0.65 (0.14), residues: 1455 sheet: -0.67 (0.09), residues: 3015 loop : -1.62 (0.11), residues: 2970 =============================================================================== Job complete usr+sys time: 19306.51 seconds wall clock time: 335 minutes 40.07 seconds (20140.07 seconds total)