Starting phenix.real_space_refine on Wed Feb 14 04:23:16 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6dv3_8914/02_2024/6dv3_8914.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6dv3_8914/02_2024/6dv3_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_2024/6dv3_8914.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6dv3_8914/02_2024/6dv3_8914.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6dv3_8914/02_2024/6dv3_8914.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6dv3_8914/02_2024/6dv3_8914.pdb" } resolution = 4.1 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 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 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. Process input model Symmetric amino acids flipped None Time to flip residues: 0.14s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/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: 21.89, per 1000 atoms: 0.38 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: 17.06 Conformation dependent library (CDL) restraints added in 8.2 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: 5.65 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: 24.08 Time building geometry restraints manager: 18.87 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 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: 1.380 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: 0.040 Extract box with map and model: 7.750 Check model and map are aligned: 0.630 Set scattering table: 0.400 Process input model: 121.620 Find NCS groups from input model: 3.000 Set up NCS constraints: 0.340 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.600 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 137.770 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6836 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 % Allowed : 10.34 % Favored : 83.99 % 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 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.003 TRP F 325 HIS 0.007 0.003 HIS J 288 PHE 0.025 0.003 PHE J 289 TYR 0.024 0.002 TYR D 406 ARG 0.012 0.001 ARG D 474 *********************** 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 : 4.991 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 REVERT: A 180 ILE cc_start: 0.8226 (mm) cc_final: 0.7749 (mm) REVERT: A 376 GLN cc_start: 0.7206 (mp-120) cc_final: 0.6940 (mm-40) REVERT: A 416 PHE cc_start: 0.8288 (m-80) cc_final: 0.7871 (m-80) REVERT: A 423 GLU cc_start: 0.7720 (tt0) cc_final: 0.7495 (tt0) REVERT: A 432 ASN cc_start: 0.8478 (p0) cc_final: 0.7853 (p0) REVERT: A 517 GLU cc_start: 0.7256 (OUTLIER) cc_final: 0.6803 (tp30) REVERT: A 543 ASP cc_start: 0.5645 (OUTLIER) cc_final: 0.4687 (p0) REVERT: B 62 MET cc_start: 0.3921 (mmp) cc_final: 0.3636 (mmm) REVERT: B 285 GLU cc_start: 0.7766 (pp20) cc_final: 0.7322 (tp30) REVERT: B 323 THR cc_start: 0.8561 (p) cc_final: 0.8348 (m) REVERT: B 373 LEU cc_start: 0.9300 (OUTLIER) cc_final: 0.8811 (tt) REVERT: B 376 GLN cc_start: 0.8287 (mp-120) cc_final: 0.7813 (mm-40) REVERT: B 427 ASP cc_start: 0.8234 (OUTLIER) cc_final: 0.8001 (m-30) REVERT: B 432 ASN cc_start: 0.8809 (p0) cc_final: 0.8356 (p0) REVERT: B 472 TYR cc_start: 0.8359 (t80) cc_final: 0.8125 (t80) REVERT: B 543 ASP cc_start: 0.5853 (OUTLIER) cc_final: 0.5056 (p0) REVERT: C 218 GLU cc_start: 0.7816 (tt0) cc_final: 0.7470 (tt0) REVERT: C 297 LEU cc_start: 0.8948 (tt) cc_final: 0.8655 (tp) REVERT: C 373 LEU cc_start: 0.8685 (OUTLIER) cc_final: 0.8375 (tt) REVERT: C 432 ASN cc_start: 0.8211 (p0) cc_final: 0.7740 (p0) REVERT: C 479 ASP cc_start: 0.8496 (t0) cc_final: 0.8280 (t0) REVERT: C 543 ASP cc_start: 0.5535 (OUTLIER) cc_final: 0.4925 (p0) REVERT: C 546 LEU cc_start: 0.7871 (tm) cc_final: 0.7613 (tm) REVERT: D 178 GLN cc_start: 0.8138 (mm-40) cc_final: 0.7844 (mm-40) REVERT: D 188 THR cc_start: 0.9260 (t) cc_final: 0.8751 (p) REVERT: D 283 THR cc_start: 0.8578 (p) cc_final: 0.8301 (t) REVERT: D 285 GLU cc_start: 0.7989 (pp20) cc_final: 0.7344 (pp20) REVERT: D 423 GLU cc_start: 0.6957 (tt0) cc_final: 0.6490 (tt0) REVERT: D 475 ASP cc_start: 0.7558 (m-30) cc_final: 0.7262 (m-30) REVERT: D 517 GLU cc_start: 0.8165 (OUTLIER) cc_final: 0.7558 (tp30) REVERT: D 543 ASP cc_start: 0.5665 (OUTLIER) cc_final: 0.5235 (p0) REVERT: E 392 LYS cc_start: 0.8683 (mptt) cc_final: 0.8221 (mptt) REVERT: E 456 SER cc_start: 0.9121 (t) cc_final: 0.8687 (t) REVERT: E 479 ASP cc_start: 0.7967 (t0) cc_final: 0.7709 (t0) REVERT: F 224 ASN cc_start: 0.8122 (t0) cc_final: 0.7810 (t0) REVERT: F 403 HIS cc_start: 0.8866 (p-80) cc_final: 0.8616 (p90) REVERT: F 503 ASN cc_start: 0.8487 (t0) cc_final: 0.8152 (t0) REVERT: F 555 ASP cc_start: 0.6908 (t70) cc_final: 0.6494 (t0) REVERT: G 114 LEU cc_start: 0.5587 (tp) cc_final: 0.5372 (tp) REVERT: G 352 PHE cc_start: 0.6468 (p90) cc_final: 0.6268 (p90) REVERT: G 361 GLU cc_start: 0.7192 (pm20) cc_final: 0.6147 (pm20) REVERT: G 411 ARG cc_start: 0.8385 (ptp-170) cc_final: 0.7979 (ptp90) REVERT: G 512 MET cc_start: 0.8565 (mtt) cc_final: 0.8320 (mtm) REVERT: G 555 ASP cc_start: 0.7494 (t70) cc_final: 0.7188 (t0) REVERT: H 178 GLN cc_start: 0.7482 (mm-40) cc_final: 0.7204 (mm-40) REVERT: H 279 LEU cc_start: 0.9442 (mm) cc_final: 0.9126 (mt) REVERT: H 285 GLU cc_start: 0.7937 (pp20) cc_final: 0.7623 (pp20) REVERT: H 376 GLN cc_start: 0.8672 (mp-120) cc_final: 0.8109 (mp10) REVERT: H 453 THR cc_start: 0.8991 (OUTLIER) cc_final: 0.8705 (m) REVERT: H 477 ASN cc_start: 0.8700 (m-40) cc_final: 0.8127 (t0) REVERT: H 479 ASP cc_start: 0.8409 (t0) cc_final: 0.7808 (t0) REVERT: I 178 GLN cc_start: 0.7900 (mm-40) cc_final: 0.7607 (mm-40) REVERT: I 188 THR cc_start: 0.9086 (t) cc_final: 0.8627 (p) REVERT: I 226 VAL cc_start: 0.8847 (t) cc_final: 0.8517 (t) REVERT: I 266 ASN cc_start: 0.8756 (t160) cc_final: 0.8522 (t0) REVERT: I 360 GLU cc_start: 0.8320 (pp20) cc_final: 0.8061 (tm-30) REVERT: I 376 GLN cc_start: 0.8733 (mp-120) cc_final: 0.7793 (mp10) REVERT: I 468 LEU cc_start: 0.9333 (tt) cc_final: 0.9096 (tp) REVERT: I 517 GLU cc_start: 0.8755 (OUTLIER) cc_final: 0.8492 (tm-30) REVERT: I 520 ASP cc_start: 0.8633 (m-30) cc_final: 0.8424 (m-30) REVERT: I 548 LYS cc_start: 0.8155 (pptt) cc_final: 0.7485 (ttpp) REVERT: J 158 MET cc_start: 0.6055 (tmm) cc_final: 0.5707 (ttp) REVERT: J 178 GLN cc_start: 0.8094 (mm-40) cc_final: 0.7497 (mm-40) REVERT: J 266 ASN cc_start: 0.8465 (t160) cc_final: 0.8093 (t0) REVERT: J 411 ARG cc_start: 0.8219 (ptp-170) cc_final: 0.7850 (ptp90) REVERT: J 444 VAL cc_start: 0.8445 (p) cc_final: 0.8189 (p) REVERT: J 479 ASP cc_start: 0.7952 (t0) cc_final: 0.7496 (t0) REVERT: J 537 SER cc_start: 0.8980 (p) cc_final: 0.8566 (t) REVERT: K 160 VAL cc_start: 0.8795 (t) cc_final: 0.8576 (p) REVERT: K 274 ASP cc_start: 0.8124 (p0) cc_final: 0.7759 (p0) REVERT: K 285 GLU cc_start: 0.8422 (pp20) cc_final: 0.6458 (tp30) REVERT: K 373 LEU cc_start: 0.9338 (OUTLIER) cc_final: 0.9058 (pt) REVERT: K 376 GLN cc_start: 0.8380 (mp-120) cc_final: 0.8039 (mp-120) REVERT: K 474 ARG cc_start: 0.8634 (ttt180) cc_final: 0.8394 (ttt90) REVERT: K 475 ASP cc_start: 0.8364 (m-30) cc_final: 0.8042 (m-30) REVERT: K 478 THR cc_start: 0.8950 (OUTLIER) cc_final: 0.8722 (m) REVERT: K 540 TRP cc_start: 0.8526 (t60) cc_final: 0.8122 (t60) REVERT: L 62 MET cc_start: 0.3762 (mmp) cc_final: 0.3466 (mmm) REVERT: L 190 VAL cc_start: 0.8662 (m) cc_final: 0.8462 (m) REVERT: L 202 MET cc_start: 0.4793 (ttm) cc_final: 0.4389 (ttt) REVERT: L 224 ASN cc_start: 0.8862 (t0) cc_final: 0.8593 (t0) REVERT: L 373 LEU cc_start: 0.9516 (OUTLIER) cc_final: 0.8971 (pt) REVERT: L 403 HIS cc_start: 0.9034 (p-80) cc_final: 0.8734 (p-80) REVERT: L 543 ASP cc_start: 0.7235 (OUTLIER) cc_final: 0.6681 (p0) REVERT: M 188 THR cc_start: 0.9276 (t) cc_final: 0.9071 (p) REVERT: M 218 GLU cc_start: 0.7873 (tt0) cc_final: 0.7664 (tt0) REVERT: M 219 GLU cc_start: 0.8348 (mp0) cc_final: 0.8126 (mp0) REVERT: M 280 VAL cc_start: 0.7831 (m) cc_final: 0.7380 (t) REVERT: M 373 LEU cc_start: 0.9301 (OUTLIER) cc_final: 0.9058 (tt) REVERT: M 479 ASP cc_start: 0.7505 (t0) cc_final: 0.7135 (t0) REVERT: M 517 GLU cc_start: 0.8123 (OUTLIER) cc_final: 0.7803 (tp30) REVERT: M 543 ASP cc_start: 0.6248 (OUTLIER) cc_final: 0.5521 (p0) REVERT: N 361 GLU cc_start: 0.7251 (pm20) cc_final: 0.7005 (pm20) REVERT: N 373 LEU cc_start: 0.8713 (OUTLIER) cc_final: 0.7954 (pt) REVERT: N 376 GLN cc_start: 0.8603 (mp-120) cc_final: 0.8362 (mp10) REVERT: N 512 MET cc_start: 0.7715 (mtt) cc_final: 0.7409 (mtt) REVERT: O 219 GLU cc_start: 0.7940 (mp0) cc_final: 0.7669 (mp0) REVERT: O 258 LEU cc_start: 0.8014 (mm) cc_final: 0.7762 (mt) REVERT: O 357 ASN cc_start: 0.8955 (m110) cc_final: 0.8690 (m-40) REVERT: O 361 GLU cc_start: 0.7439 (pm20) cc_final: 0.7009 (pm20) REVERT: O 373 LEU cc_start: 0.9336 (OUTLIER) cc_final: 0.9061 (tt) REVERT: O 479 ASP cc_start: 0.8352 (t0) cc_final: 0.8055 (t0) REVERT: O 480 THR cc_start: 0.9041 (t) cc_final: 0.8754 (p) REVERT: O 517 GLU cc_start: 0.8379 (OUTLIER) cc_final: 0.8124 (tm-30) outliers start: 360 outliers final: 95 residues processed: 2236 average time/residue: 0.5501 time to fit residues: 2030.7231 Evaluate side-chains 1552 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 116 poor density : 1436 time to evaluate : 5.037 ------------------------------------------------------------------------------- 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: 1.9990 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: 0.6980 chunk 681 optimal weight: 0.7980 overall best weight: 0.8780 ------------------------------------------------------------------------------- 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 463 HIS ** 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 ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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** E 482 GLN ** 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 403 HIS ** H 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 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 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 97 GLN K 142 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 463 HIS ** L 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 547 GLN ** M 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 169 GLN ** M 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 378 ASN ** M 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 547 GLN N 216 GLN ** N 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 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: 43 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6941 moved from start: 0.2944 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.073 58935 Z= 0.247 Angle : 0.748 11.021 79860 Z= 0.386 Chirality : 0.048 0.178 9285 Planarity : 0.006 0.081 10320 Dihedral : 6.286 25.634 8055 Min Nonbonded Distance : 2.101 Molprobity Statistics. All-atom Clashscore : 10.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.55 % Favored : 96.45 % Rotamer: Outliers : 0.06 % Allowed : 6.15 % Favored : 93.79 % 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: -3.93 (0.08), residues: 7440 helix: -3.69 (0.09), residues: 1380 sheet: -1.95 (0.09), residues: 3000 loop : -2.55 (0.09), residues: 3060 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.046 0.002 TRP K 540 HIS 0.005 0.001 HIS B 303 PHE 0.032 0.002 PHE L 45 TYR 0.021 0.002 TYR B 406 ARG 0.009 0.001 ARG I 474 *********************** 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 1765 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 1761 time to evaluate : 4.960 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: A 180 ILE cc_start: 0.9076 (mm) cc_final: 0.8804 (mm) REVERT: A 260 GLN cc_start: 0.6351 (OUTLIER) cc_final: 0.6150 (mp10) REVERT: A 276 ASN cc_start: 0.8767 (t0) cc_final: 0.7687 (t0) REVERT: A 323 THR cc_start: 0.9471 (t) cc_final: 0.9256 (p) REVERT: A 391 THR cc_start: 0.8559 (t) cc_final: 0.8313 (t) REVERT: A 432 ASN cc_start: 0.8532 (p0) cc_final: 0.8033 (p0) REVERT: B 62 MET cc_start: 0.4325 (mmp) cc_final: 0.2783 (mmm) REVERT: B 158 MET cc_start: 0.5874 (ttt) cc_final: 0.5631 (ttt) REVERT: B 285 GLU cc_start: 0.7726 (pp20) cc_final: 0.7350 (tm-30) REVERT: B 361 GLU cc_start: 0.8440 (pm20) cc_final: 0.7603 (pm20) REVERT: C 276 ASN cc_start: 0.9041 (t0) cc_final: 0.8505 (t0) REVERT: C 376 GLN cc_start: 0.8111 (mp10) cc_final: 0.7808 (mp10) REVERT: C 377 GLU cc_start: 0.8355 (pm20) cc_final: 0.8069 (pm20) REVERT: C 432 ASN cc_start: 0.8117 (p0) cc_final: 0.7509 (p0) REVERT: C 517 GLU cc_start: 0.8454 (tm-30) cc_final: 0.6880 (tm-30) REVERT: D 128 ARG cc_start: 0.5117 (mmm160) cc_final: 0.4761 (mmt90) REVERT: D 188 THR cc_start: 0.8875 (t) cc_final: 0.8537 (p) REVERT: D 285 GLU cc_start: 0.7871 (pp20) cc_final: 0.7622 (pp20) REVERT: D 290 ILE cc_start: 0.8781 (pt) cc_final: 0.8491 (pt) REVERT: E 158 MET cc_start: 0.7049 (tmm) cc_final: 0.6828 (tmm) REVERT: E 267 ILE cc_start: 0.9327 (mm) cc_final: 0.8896 (tt) REVERT: E 413 LEU cc_start: 0.8314 (tt) cc_final: 0.8098 (tt) REVERT: E 456 SER cc_start: 0.9269 (t) cc_final: 0.8748 (p) REVERT: F 224 ASN cc_start: 0.8481 (t0) cc_final: 0.8225 (t0) REVERT: F 266 ASN cc_start: 0.8258 (t0) cc_final: 0.7752 (t0) REVERT: F 382 ILE cc_start: 0.9130 (mt) cc_final: 0.8922 (mt) REVERT: F 510 VAL cc_start: 0.9198 (p) cc_final: 0.8625 (t) REVERT: G 57 VAL cc_start: 0.6651 (t) cc_final: 0.6361 (t) REVERT: G 107 MET cc_start: 0.6135 (ppp) cc_final: 0.5851 (ppp) REVERT: G 158 MET cc_start: 0.6302 (tmm) cc_final: 0.5638 (ttp) REVERT: G 413 LEU cc_start: 0.8423 (tt) cc_final: 0.8071 (tt) REVERT: G 517 GLU cc_start: 0.8473 (tm-30) cc_final: 0.7662 (tm-30) REVERT: H 289 PHE cc_start: 0.7760 (t80) cc_final: 0.7545 (t80) REVERT: H 320 ARG cc_start: 0.8843 (mtt-85) cc_final: 0.8552 (ttm-80) REVERT: H 413 LEU cc_start: 0.8540 (tt) cc_final: 0.8322 (tt) REVERT: H 479 ASP cc_start: 0.8063 (t0) cc_final: 0.7852 (t0) REVERT: I 202 MET cc_start: 0.5817 (ttt) cc_final: 0.5573 (ttt) REVERT: I 306 LEU cc_start: 0.8857 (tt) cc_final: 0.8540 (mm) REVERT: I 540 TRP cc_start: 0.8366 (t60) cc_final: 0.7987 (t60) REVERT: J 107 MET cc_start: 0.7374 (tmm) cc_final: 0.5139 (mmm) REVERT: J 159 VAL cc_start: 0.8729 (t) cc_final: 0.8500 (t) REVERT: J 219 GLU cc_start: 0.8430 (mp0) cc_final: 0.8144 (mp0) REVERT: J 359 LEU cc_start: 0.8669 (tt) cc_final: 0.8408 (tt) REVERT: J 376 GLN cc_start: 0.8260 (mp-120) cc_final: 0.7979 (mm-40) REVERT: J 456 SER cc_start: 0.9285 (t) cc_final: 0.8862 (t) REVERT: K 62 MET cc_start: 0.4839 (mpp) cc_final: 0.4057 (mpp) REVERT: K 107 MET cc_start: 0.3644 (ppp) cc_final: 0.3239 (ppp) REVERT: K 183 MET cc_start: 0.8265 (mpp) cc_final: 0.7893 (mtm) REVERT: K 218 GLU cc_start: 0.6659 (tt0) cc_final: 0.6428 (tt0) REVERT: K 277 SER cc_start: 0.9389 (m) cc_final: 0.9100 (m) REVERT: K 285 GLU cc_start: 0.7902 (pp20) cc_final: 0.6952 (tp30) REVERT: K 359 LEU cc_start: 0.9276 (tt) cc_final: 0.9058 (tt) REVERT: K 361 GLU cc_start: 0.8468 (pm20) cc_final: 0.7205 (pm20) REVERT: K 366 THR cc_start: 0.9378 (p) cc_final: 0.9146 (t) REVERT: K 377 GLU cc_start: 0.8117 (pm20) cc_final: 0.7896 (mp0) REVERT: K 403 HIS cc_start: 0.9160 (p-80) cc_final: 0.8908 (p90) REVERT: K 463 HIS cc_start: 0.8569 (t-90) cc_final: 0.8264 (t-170) REVERT: K 517 GLU cc_start: 0.8079 (tm-30) cc_final: 0.7230 (tm-30) REVERT: L 49 MET cc_start: 0.4724 (mmt) cc_final: 0.3532 (mmt) REVERT: L 62 MET cc_start: 0.3906 (mmp) cc_final: 0.3431 (mmm) REVERT: L 192 ASP cc_start: 0.8164 (m-30) cc_final: 0.7962 (m-30) REVERT: L 202 MET cc_start: 0.5083 (ttm) cc_final: 0.4658 (ttt) REVERT: L 219 GLU cc_start: 0.7531 (mp0) cc_final: 0.7220 (mp0) REVERT: L 224 ASN cc_start: 0.8576 (t0) cc_final: 0.8290 (t0) REVERT: L 261 ASN cc_start: 0.6677 (t0) cc_final: 0.6346 (t0) REVERT: L 266 ASN cc_start: 0.7596 (t0) cc_final: 0.7381 (t0) REVERT: L 372 VAL cc_start: 0.9533 (m) cc_final: 0.9217 (p) REVERT: L 413 LEU cc_start: 0.9043 (tt) cc_final: 0.8750 (tt) REVERT: L 426 LEU cc_start: 0.9250 (mm) cc_final: 0.8852 (mp) REVERT: L 517 GLU cc_start: 0.8648 (tm-30) cc_final: 0.7984 (tm-30) REVERT: M 62 MET cc_start: 0.5278 (mmp) cc_final: 0.4761 (tpp) REVERT: M 280 VAL cc_start: 0.8436 (m) cc_final: 0.8159 (t) REVERT: M 361 GLU cc_start: 0.8535 (pm20) cc_final: 0.6890 (pm20) REVERT: M 373 LEU cc_start: 0.8550 (pp) cc_final: 0.8216 (pp) REVERT: M 410 ILE cc_start: 0.8580 (tt) cc_final: 0.8179 (pt) REVERT: M 413 LEU cc_start: 0.8977 (tt) cc_final: 0.8750 (tt) REVERT: N 107 MET cc_start: 0.6758 (ppp) cc_final: 0.6246 (ppp) REVERT: N 198 ARG cc_start: 0.5268 (ptp-170) cc_final: 0.4934 (ptp-170) REVERT: N 219 GLU cc_start: 0.7910 (mp0) cc_final: 0.7538 (mp0) REVERT: N 360 GLU cc_start: 0.8189 (pp20) cc_final: 0.7884 (pp20) REVERT: N 361 GLU cc_start: 0.7613 (pm20) cc_final: 0.7308 (pm20) REVERT: O 218 GLU cc_start: 0.8144 (tt0) cc_final: 0.7772 (tt0) REVERT: O 357 ASN cc_start: 0.9109 (m110) cc_final: 0.8811 (m-40) REVERT: O 361 GLU cc_start: 0.7711 (pm20) cc_final: 0.7351 (pm20) outliers start: 4 outliers final: 0 residues processed: 1763 average time/residue: 0.5668 time to fit residues: 1684.9358 Evaluate side-chains 1394 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1393 time to evaluate : 4.975 ------------------------------------------------------------------------------- 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: 0.9980 chunk 211 optimal weight: 0.8980 chunk 566 optimal weight: 0.5980 chunk 463 optimal weight: 2.9990 chunk 187 optimal weight: 0.7980 chunk 682 optimal weight: 0.9990 chunk 737 optimal weight: 0.8980 chunk 607 optimal weight: 6.9990 chunk 676 optimal weight: 0.9990 chunk 232 optimal weight: 0.8980 chunk 547 optimal weight: 1.9990 overall best weight: 0.8180 ------------------------------------------------------------------------------- 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 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 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 477 ASN ** 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 142 ASN ** H 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 477 ASN H 531 ASN H 547 GLN ** I 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 482 GLN I 547 GLN ** J 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 547 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 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 531 ASN M 547 GLN N 142 ASN ** N 286 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 Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6992 moved from start: 0.3633 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.080 58935 Z= 0.228 Angle : 0.683 11.848 79860 Z= 0.348 Chirality : 0.047 0.203 9285 Planarity : 0.005 0.069 10320 Dihedral : 5.664 27.117 8055 Min Nonbonded Distance : 2.039 Molprobity Statistics. All-atom Clashscore : 9.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.76 % Favored : 96.24 % Rotamer: Outliers : 0.02 % Allowed : 3.72 % Favored : 96.26 % 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: -3.31 (0.09), residues: 7440 helix: -2.83 (0.11), residues: 1395 sheet: -1.64 (0.09), residues: 2985 loop : -2.26 (0.10), residues: 3060 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP A 309 HIS 0.004 0.001 HIS L 463 PHE 0.020 0.001 PHE I 125 TYR 0.021 0.002 TYR M 272 ARG 0.014 0.001 ARG N 115 *********************** 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 1689 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1688 time to evaluate : 5.076 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 180 ILE cc_start: 0.9194 (mm) cc_final: 0.8982 (mm) REVERT: A 194 THR cc_start: 0.8648 (m) cc_final: 0.8341 (p) REVERT: A 276 ASN cc_start: 0.9067 (t0) cc_final: 0.8058 (t0) REVERT: A 318 LEU cc_start: 0.9122 (tt) cc_final: 0.8917 (tt) REVERT: A 364 GLN cc_start: 0.9008 (tm-30) cc_final: 0.8781 (tm-30) REVERT: A 432 ASN cc_start: 0.8560 (p0) cc_final: 0.7977 (p0) REVERT: A 536 GLN cc_start: 0.6878 (tt0) cc_final: 0.6516 (tm-30) REVERT: B 62 MET cc_start: 0.4666 (mmp) cc_final: 0.3064 (mmm) REVERT: B 158 MET cc_start: 0.6160 (ttt) cc_final: 0.5820 (ttt) REVERT: B 261 ASN cc_start: 0.6069 (t0) cc_final: 0.5786 (t0) REVERT: B 361 GLU cc_start: 0.8692 (pm20) cc_final: 0.7701 (pm20) REVERT: C 114 LEU cc_start: 0.7356 (tp) cc_final: 0.7150 (tp) REVERT: C 376 GLN cc_start: 0.8394 (mp10) cc_final: 0.7854 (mp10) REVERT: C 377 GLU cc_start: 0.8595 (pm20) cc_final: 0.8202 (pm20) REVERT: C 426 LEU cc_start: 0.9512 (mm) cc_final: 0.9294 (mm) REVERT: C 432 ASN cc_start: 0.8226 (p0) cc_final: 0.7549 (p0) REVERT: C 509 ARG cc_start: 0.8766 (ttt180) cc_final: 0.8483 (ttt180) REVERT: C 517 GLU cc_start: 0.8735 (tm-30) cc_final: 0.8507 (tm-30) REVERT: D 290 ILE cc_start: 0.8774 (pt) cc_final: 0.8350 (pt) REVERT: D 306 LEU cc_start: 0.8717 (tt) cc_final: 0.7118 (mp) REVERT: D 364 GLN cc_start: 0.8896 (tm-30) cc_final: 0.8691 (tm-30) REVERT: E 146 THR cc_start: 0.7369 (p) cc_final: 0.7091 (t) REVERT: E 318 LEU cc_start: 0.8959 (tp) cc_final: 0.8670 (tp) REVERT: E 392 LYS cc_start: 0.8581 (mptt) cc_final: 0.8131 (mptt) REVERT: E 413 LEU cc_start: 0.8531 (tt) cc_final: 0.8323 (tt) REVERT: E 456 SER cc_start: 0.9552 (t) cc_final: 0.9008 (p) REVERT: F 224 ASN cc_start: 0.8742 (t0) cc_final: 0.8344 (t0) REVERT: F 266 ASN cc_start: 0.8306 (t0) cc_final: 0.7794 (t0) REVERT: F 529 SER cc_start: 0.8779 (m) cc_final: 0.8567 (m) REVERT: G 107 MET cc_start: 0.6150 (ppp) cc_final: 0.5727 (ppp) REVERT: G 158 MET cc_start: 0.6157 (tmm) cc_final: 0.5736 (ttp) REVERT: G 219 GLU cc_start: 0.8156 (mp0) cc_final: 0.7934 (mp0) REVERT: G 413 LEU cc_start: 0.8960 (tt) cc_final: 0.8687 (tt) REVERT: H 159 VAL cc_start: 0.8801 (t) cc_final: 0.8430 (t) REVERT: H 203 VAL cc_start: 0.9089 (t) cc_final: 0.8818 (m) REVERT: H 289 PHE cc_start: 0.7652 (t80) cc_final: 0.7439 (t80) REVERT: H 318 LEU cc_start: 0.9477 (tt) cc_final: 0.9227 (tt) REVERT: H 480 THR cc_start: 0.8590 (p) cc_final: 0.8352 (p) REVERT: H 537 SER cc_start: 0.8604 (p) cc_final: 0.8275 (p) REVERT: I 195 TYR cc_start: 0.8838 (m-80) cc_final: 0.8637 (m-10) REVERT: I 289 PHE cc_start: 0.8309 (t80) cc_final: 0.8057 (t80) REVERT: I 306 LEU cc_start: 0.9170 (tt) cc_final: 0.8687 (tt) REVERT: I 310 ILE cc_start: 0.9743 (mm) cc_final: 0.9508 (mm) REVERT: I 495 SER cc_start: 0.7841 (p) cc_final: 0.7559 (p) REVERT: I 540 TRP cc_start: 0.8317 (t60) cc_final: 0.7902 (t60) REVERT: J 107 MET cc_start: 0.7410 (tmm) cc_final: 0.5093 (mmm) REVERT: J 212 GLU cc_start: 0.8465 (tp30) cc_final: 0.8071 (tp30) REVERT: J 219 GLU cc_start: 0.8546 (mp0) cc_final: 0.8225 (mp0) REVERT: J 376 GLN cc_start: 0.8167 (mp-120) cc_final: 0.7963 (mt0) REVERT: J 456 SER cc_start: 0.9332 (t) cc_final: 0.9125 (t) REVERT: J 517 GLU cc_start: 0.8551 (tm-30) cc_final: 0.8297 (tm-30) REVERT: K 62 MET cc_start: 0.4593 (mpp) cc_final: 0.3617 (mpp) REVERT: K 107 MET cc_start: 0.3653 (ppp) cc_final: 0.3418 (ppp) REVERT: K 277 SER cc_start: 0.9395 (m) cc_final: 0.9181 (m) REVERT: K 285 GLU cc_start: 0.7814 (pp20) cc_final: 0.6982 (tp30) REVERT: K 361 GLU cc_start: 0.8422 (pm20) cc_final: 0.7594 (pm20) REVERT: K 376 GLN cc_start: 0.7981 (mp-120) cc_final: 0.7662 (mp10) REVERT: L 49 MET cc_start: 0.3027 (mmt) cc_final: 0.2580 (mmp) REVERT: L 62 MET cc_start: 0.3819 (mmp) cc_final: 0.3274 (mmm) REVERT: L 202 MET cc_start: 0.5016 (ttm) cc_final: 0.4732 (ttt) REVERT: L 225 ILE cc_start: 0.8976 (mm) cc_final: 0.8673 (mm) REVERT: L 261 ASN cc_start: 0.6158 (t0) cc_final: 0.5908 (t0) REVERT: L 413 LEU cc_start: 0.9142 (tt) cc_final: 0.8893 (tt) REVERT: L 452 ARG cc_start: 0.8013 (mtp180) cc_final: 0.7793 (ttm-80) REVERT: L 477 ASN cc_start: 0.8720 (t0) cc_final: 0.8453 (t0) REVERT: L 517 GLU cc_start: 0.8593 (tm-30) cc_final: 0.7784 (tm-30) REVERT: L 548 LYS cc_start: 0.8100 (pptt) cc_final: 0.7854 (pptt) REVERT: M 62 MET cc_start: 0.5506 (mmp) cc_final: 0.4735 (mmm) REVERT: M 218 GLU cc_start: 0.7837 (tt0) cc_final: 0.7528 (tt0) REVERT: M 219 GLU cc_start: 0.8209 (mp0) cc_final: 0.7933 (mp0) REVERT: M 361 GLU cc_start: 0.8561 (pm20) cc_final: 0.7117 (pm20) REVERT: M 537 SER cc_start: 0.8518 (p) cc_final: 0.8060 (t) REVERT: M 547 GLN cc_start: 0.8471 (tt0) cc_final: 0.8257 (tt0) REVERT: N 107 MET cc_start: 0.6594 (ppp) cc_final: 0.5918 (ppp) REVERT: N 219 GLU cc_start: 0.7812 (mp0) cc_final: 0.7492 (mp0) REVERT: N 411 ARG cc_start: 0.8218 (ptp90) cc_final: 0.7684 (ttp-110) REVERT: N 517 GLU cc_start: 0.8583 (tm-30) cc_final: 0.8313 (tm-30) REVERT: N 528 GLU cc_start: 0.7967 (mp0) cc_final: 0.7728 (mp0) REVERT: O 158 MET cc_start: 0.6065 (ttp) cc_final: 0.5820 (ttt) REVERT: O 207 ILE cc_start: 0.9059 (mm) cc_final: 0.8322 (mp) REVERT: O 357 ASN cc_start: 0.9121 (m110) cc_final: 0.8864 (m-40) REVERT: O 361 GLU cc_start: 0.7527 (pm20) cc_final: 0.7198 (pm20) outliers start: 1 outliers final: 0 residues processed: 1689 average time/residue: 0.5319 time to fit residues: 1517.0235 Evaluate side-chains 1359 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1359 time to evaluate : 4.994 ------------------------------------------------------------------------------- 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: 0.9980 chunk 512 optimal weight: 0.7980 chunk 354 optimal weight: 3.9990 chunk 75 optimal weight: 0.7980 chunk 325 optimal weight: 1.9990 chunk 458 optimal weight: 10.0000 chunk 684 optimal weight: 3.9990 chunk 724 optimal weight: 1.9990 chunk 357 optimal weight: 10.0000 chunk 648 optimal weight: 2.9990 chunk 195 optimal weight: 3.9990 overall best weight: 1.3184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 216 GLN A 286 GLN A 378 ASN A 463 HIS ** A 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 547 GLN C 169 GLN ** C 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 276 ASN ** C 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 376 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** ** E 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 378 ASN ** E 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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** ** H 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 378 ASN H 482 GLN I 142 ASN ** I 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 506 ASN J 266 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 ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 357 ASN ** 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 ** both conformations clash, **PLEASE CHECK MANUALLY** L 463 HIS M 78 ASN ** 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 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 547 GLN ** O 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7096 moved from start: 0.4188 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.097 58935 Z= 0.293 Angle : 0.687 15.066 79860 Z= 0.353 Chirality : 0.047 0.186 9285 Planarity : 0.005 0.070 10320 Dihedral : 5.502 25.023 8055 Min Nonbonded Distance : 1.996 Molprobity Statistics. All-atom Clashscore : 10.30 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.37 % Favored : 95.63 % Rotamer: Outliers : 0.03 % Allowed : 3.80 % Favored : 96.17 % 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: -2.92 (0.09), residues: 7440 helix: -2.12 (0.12), residues: 1410 sheet: -1.45 (0.09), residues: 2985 loop : -2.17 (0.10), residues: 3045 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP L 540 HIS 0.006 0.001 HIS K 403 PHE 0.030 0.002 PHE A 125 TYR 0.044 0.002 TYR H 148 ARG 0.009 0.001 ARG F 474 *********************** 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 1627 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 1625 time to evaluate : 5.008 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: A 276 ASN cc_start: 0.8778 (t0) cc_final: 0.7748 (t0) REVERT: A 289 PHE cc_start: 0.8105 (t80) cc_final: 0.7875 (t80) REVERT: A 305 GLU cc_start: 0.6784 (pp20) cc_final: 0.6453 (pp20) REVERT: A 318 LEU cc_start: 0.9160 (tt) cc_final: 0.8869 (tt) REVERT: A 361 GLU cc_start: 0.6990 (pm20) cc_final: 0.6758 (pm20) REVERT: A 432 ASN cc_start: 0.8629 (p0) cc_final: 0.8066 (p0) REVERT: A 475 ASP cc_start: 0.7445 (m-30) cc_final: 0.7226 (m-30) REVERT: A 536 GLN cc_start: 0.7231 (tt0) cc_final: 0.6966 (tm-30) REVERT: B 62 MET cc_start: 0.4755 (mmp) cc_final: 0.3308 (mmm) REVERT: B 306 LEU cc_start: 0.8722 (tt) cc_final: 0.7822 (tt) REVERT: B 361 GLU cc_start: 0.8705 (pm20) cc_final: 0.8014 (pm20) REVERT: B 382 ILE cc_start: 0.9264 (mt) cc_final: 0.9027 (mt) REVERT: B 432 ASN cc_start: 0.8512 (p0) cc_final: 0.8244 (p0) REVERT: B 554 LEU cc_start: 0.8069 (tp) cc_final: 0.7738 (tp) REVERT: C 306 LEU cc_start: 0.8729 (tt) cc_final: 0.8474 (tt) REVERT: C 376 GLN cc_start: 0.8481 (mp10) cc_final: 0.8176 (mp10) REVERT: C 377 GLU cc_start: 0.8468 (pm20) cc_final: 0.8251 (pm20) REVERT: C 432 ASN cc_start: 0.8323 (p0) cc_final: 0.8118 (p0) REVERT: D 202 MET cc_start: 0.3941 (ttt) cc_final: 0.3502 (ttt) REVERT: D 276 ASN cc_start: 0.9023 (t0) cc_final: 0.8486 (t0) REVERT: D 285 GLU cc_start: 0.7837 (pp20) cc_final: 0.7626 (pp20) REVERT: D 290 ILE cc_start: 0.8843 (pt) cc_final: 0.8428 (pt) REVERT: D 319 GLU cc_start: 0.7201 (pt0) cc_final: 0.6969 (pt0) REVERT: D 477 ASN cc_start: 0.8682 (m110) cc_final: 0.8046 (t0) REVERT: D 517 GLU cc_start: 0.9056 (tm-30) cc_final: 0.8470 (tt0) REVERT: E 272 TYR cc_start: 0.8821 (t80) cc_final: 0.8473 (t80) REVERT: E 318 LEU cc_start: 0.9049 (tp) cc_final: 0.8732 (tp) REVERT: E 392 LYS cc_start: 0.8524 (mptt) cc_final: 0.8125 (mptt) REVERT: E 456 SER cc_start: 0.9678 (t) cc_final: 0.9241 (p) REVERT: F 224 ASN cc_start: 0.8813 (t0) cc_final: 0.8509 (t0) REVERT: F 266 ASN cc_start: 0.8408 (t0) cc_final: 0.8152 (t0) REVERT: F 285 GLU cc_start: 0.7681 (pp20) cc_final: 0.7394 (pp20) REVERT: F 286 GLN cc_start: 0.8397 (mt0) cc_final: 0.8181 (mt0) REVERT: F 373 LEU cc_start: 0.8944 (pt) cc_final: 0.8659 (pp) REVERT: F 518 ILE cc_start: 0.9324 (tt) cc_final: 0.8919 (tt) REVERT: G 107 MET cc_start: 0.6133 (ppp) cc_final: 0.5790 (ppp) REVERT: G 158 MET cc_start: 0.6234 (tmm) cc_final: 0.5516 (ttm) REVERT: G 219 GLU cc_start: 0.8210 (mp0) cc_final: 0.7980 (mp0) REVERT: H 188 THR cc_start: 0.9079 (t) cc_final: 0.8618 (p) REVERT: H 480 THR cc_start: 0.8637 (p) cc_final: 0.8433 (p) REVERT: H 536 GLN cc_start: 0.7966 (tm-30) cc_final: 0.7511 (tm-30) REVERT: I 252 MET cc_start: 0.2503 (tmm) cc_final: 0.2012 (tpp) REVERT: I 310 ILE cc_start: 0.9713 (mm) cc_final: 0.9500 (mm) REVERT: I 410 ILE cc_start: 0.8486 (tt) cc_final: 0.8257 (pt) REVERT: I 479 ASP cc_start: 0.8357 (t70) cc_final: 0.8100 (t0) REVERT: I 495 SER cc_start: 0.7962 (p) cc_final: 0.7617 (p) REVERT: I 540 TRP cc_start: 0.8551 (t60) cc_final: 0.8171 (t60) REVERT: J 107 MET cc_start: 0.7510 (tmm) cc_final: 0.5229 (mmm) REVERT: J 212 GLU cc_start: 0.8433 (tp30) cc_final: 0.8095 (tp30) REVERT: J 517 GLU cc_start: 0.8558 (tm-30) cc_final: 0.8336 (tt0) REVERT: K 62 MET cc_start: 0.4631 (mpp) cc_final: 0.3818 (mpp) REVERT: K 93 TYR cc_start: 0.5405 (t80) cc_final: 0.5187 (t80) REVERT: K 277 SER cc_start: 0.9497 (m) cc_final: 0.9214 (m) REVERT: K 285 GLU cc_start: 0.7685 (pp20) cc_final: 0.6887 (tp30) REVERT: K 361 GLU cc_start: 0.8467 (pm20) cc_final: 0.8115 (pm20) REVERT: K 403 HIS cc_start: 0.8939 (p-80) cc_final: 0.8727 (p90) REVERT: K 413 LEU cc_start: 0.9107 (tp) cc_final: 0.8837 (tt) REVERT: K 475 ASP cc_start: 0.8251 (m-30) cc_final: 0.8045 (m-30) REVERT: L 202 MET cc_start: 0.4438 (ttm) cc_final: 0.4188 (ttt) REVERT: L 225 ILE cc_start: 0.8956 (mm) cc_final: 0.8624 (mm) REVERT: L 306 LEU cc_start: 0.8568 (tt) cc_final: 0.7470 (tt) REVERT: L 361 GLU cc_start: 0.8038 (pm20) cc_final: 0.7526 (pm20) REVERT: L 474 ARG cc_start: 0.8857 (ttt180) cc_final: 0.8551 (ttp-170) REVERT: L 517 GLU cc_start: 0.8465 (tm-30) cc_final: 0.7627 (tm-30) REVERT: L 546 LEU cc_start: 0.8798 (tt) cc_final: 0.8410 (tt) REVERT: L 555 ASP cc_start: 0.6843 (t0) cc_final: 0.6632 (t0) REVERT: M 159 VAL cc_start: 0.8204 (p) cc_final: 0.7965 (t) REVERT: M 361 GLU cc_start: 0.8714 (pm20) cc_final: 0.7995 (pm20) REVERT: M 537 SER cc_start: 0.8669 (p) cc_final: 0.8290 (t) REVERT: M 554 LEU cc_start: 0.8262 (tp) cc_final: 0.8056 (tp) REVERT: N 107 MET cc_start: 0.6532 (ppp) cc_final: 0.5990 (ppp) REVERT: N 290 ILE cc_start: 0.9232 (pt) cc_final: 0.8724 (mt) REVERT: N 411 ARG cc_start: 0.8463 (ptp90) cc_final: 0.8249 (ttp-110) REVERT: N 413 LEU cc_start: 0.9165 (tp) cc_final: 0.8903 (tp) REVERT: N 517 GLU cc_start: 0.8515 (tm-30) cc_final: 0.8183 (tm-30) REVERT: O 326 SER cc_start: 0.8711 (p) cc_final: 0.8494 (p) REVERT: O 357 ASN cc_start: 0.9107 (m110) cc_final: 0.8880 (m-40) REVERT: O 363 LYS cc_start: 0.8735 (tttt) cc_final: 0.8095 (tttm) outliers start: 2 outliers final: 1 residues processed: 1626 average time/residue: 0.5177 time to fit residues: 1431.0997 Evaluate side-chains 1318 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1317 time to evaluate : 5.026 ------------------------------------------------------------------------------- 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: 7.9990 chunk 411 optimal weight: 2.9990 chunk 10 optimal weight: 0.6980 chunk 539 optimal weight: 2.9990 chunk 299 optimal weight: 0.7980 chunk 618 optimal weight: 2.9990 chunk 501 optimal weight: 9.9990 chunk 0 optimal weight: 10.0000 chunk 370 optimal weight: 5.9990 chunk 650 optimal weight: 20.0000 chunk 182 optimal weight: 1.9990 overall best weight: 1.8986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 378 ASN A 463 HIS ** A 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 506 ASN C 169 GLN ** C 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 364 GLN C 378 ASN C 506 ASN ** D 286 GLN ** 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 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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 432 ASN ** G 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 547 GLN H 286 GLN ** I 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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 378 ASN J 463 HIS ** J 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 142 ASN ** 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 ** both conformations clash, **PLEASE CHECK MANUALLY** L 364 GLN L 463 HIS L 506 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 506 ASN Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7207 moved from start: 0.4847 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.068 58935 Z= 0.376 Angle : 0.730 13.239 79860 Z= 0.377 Chirality : 0.048 0.245 9285 Planarity : 0.005 0.129 10320 Dihedral : 5.622 26.000 8055 Min Nonbonded Distance : 2.000 Molprobity Statistics. All-atom Clashscore : 12.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.99 % Favored : 95.01 % Rotamer: Outliers : 0.06 % Allowed : 3.17 % Favored : 96.77 % 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: -2.73 (0.09), residues: 7440 helix: -1.76 (0.12), residues: 1455 sheet: -1.36 (0.09), residues: 2985 loop : -2.12 (0.10), residues: 3000 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP G 309 HIS 0.007 0.001 HIS A 303 PHE 0.027 0.002 PHE K 289 TYR 0.031 0.002 TYR H 148 ARG 0.011 0.001 ARG C 474 *********************** 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 1540 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 1536 time to evaluate : 5.105 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 276 ASN cc_start: 0.9151 (t0) cc_final: 0.8666 (t0) REVERT: A 432 ASN cc_start: 0.8765 (p0) cc_final: 0.8233 (p0) REVERT: B 158 MET cc_start: 0.6783 (ttt) cc_final: 0.6365 (ttm) REVERT: B 175 LEU cc_start: 0.6025 (pt) cc_final: 0.5818 (mt) REVERT: B 361 GLU cc_start: 0.8799 (pm20) cc_final: 0.8196 (pm20) REVERT: B 432 ASN cc_start: 0.8736 (p0) cc_final: 0.8485 (p0) REVERT: B 517 GLU cc_start: 0.8743 (tm-30) cc_final: 0.8458 (tm-30) REVERT: B 554 LEU cc_start: 0.8051 (tp) cc_final: 0.7782 (tp) REVERT: C 306 LEU cc_start: 0.8815 (tt) cc_final: 0.8398 (tt) REVERT: C 320 ARG cc_start: 0.8816 (mtt-85) cc_final: 0.8587 (mtt-85) REVERT: C 376 GLN cc_start: 0.8492 (mp10) cc_final: 0.8274 (mp10) REVERT: C 432 ASN cc_start: 0.8389 (p0) cc_final: 0.8161 (p0) REVERT: D 202 MET cc_start: 0.4163 (ttt) cc_final: 0.3501 (ttt) REVERT: D 276 ASN cc_start: 0.9325 (t0) cc_final: 0.8811 (t0) REVERT: D 285 GLU cc_start: 0.8051 (pp20) cc_final: 0.7753 (pp20) REVERT: D 317 ASP cc_start: 0.8019 (p0) cc_final: 0.7802 (p0) REVERT: D 319 GLU cc_start: 0.7267 (pt0) cc_final: 0.7026 (pt0) REVERT: D 364 GLN cc_start: 0.8756 (tm-30) cc_final: 0.8554 (tm-30) REVERT: D 517 GLU cc_start: 0.9102 (tm-30) cc_final: 0.8456 (tt0) REVERT: E 291 GLU cc_start: 0.8658 (tt0) cc_final: 0.8342 (tm-30) REVERT: E 392 LYS cc_start: 0.8618 (mptt) cc_final: 0.8279 (mptt) REVERT: E 517 GLU cc_start: 0.8747 (tm-30) cc_final: 0.8399 (tm-30) REVERT: F 224 ASN cc_start: 0.8731 (t0) cc_final: 0.8160 (p0) REVERT: F 266 ASN cc_start: 0.8607 (t0) cc_final: 0.8248 (t0) REVERT: F 285 GLU cc_start: 0.7698 (pp20) cc_final: 0.7461 (pp20) REVERT: F 320 ARG cc_start: 0.8615 (mtt-85) cc_final: 0.8351 (mtt90) REVERT: F 373 LEU cc_start: 0.9035 (pt) cc_final: 0.8761 (pp) REVERT: F 475 ASP cc_start: 0.8364 (m-30) cc_final: 0.8151 (m-30) REVERT: G 219 GLU cc_start: 0.8334 (mp0) cc_final: 0.8056 (mp0) REVERT: G 224 ASN cc_start: 0.8510 (t0) cc_final: 0.8098 (p0) REVERT: G 291 GLU cc_start: 0.8800 (tt0) cc_final: 0.8040 (tm-30) REVERT: G 363 LYS cc_start: 0.9246 (tttt) cc_final: 0.9010 (tttm) REVERT: H 285 GLU cc_start: 0.7623 (pp20) cc_final: 0.7386 (pp20) REVERT: I 212 GLU cc_start: 0.8753 (tp30) cc_final: 0.8546 (tp30) REVERT: I 252 MET cc_start: 0.3147 (tmm) cc_final: 0.2614 (tpp) REVERT: I 495 SER cc_start: 0.8050 (p) cc_final: 0.7843 (p) REVERT: I 540 TRP cc_start: 0.8587 (t60) cc_final: 0.8234 (t60) REVERT: J 107 MET cc_start: 0.7603 (tmm) cc_final: 0.5322 (mmm) REVERT: J 212 GLU cc_start: 0.8384 (tp30) cc_final: 0.8031 (tp30) REVERT: K 93 TYR cc_start: 0.5756 (t80) cc_final: 0.5071 (t80) REVERT: K 285 GLU cc_start: 0.7740 (pp20) cc_final: 0.6923 (tp30) REVERT: L 190 VAL cc_start: 0.9293 (m) cc_final: 0.8985 (t) REVERT: L 202 MET cc_start: 0.4458 (ttm) cc_final: 0.4141 (ttt) REVERT: L 219 GLU cc_start: 0.8005 (mp0) cc_final: 0.7781 (mp0) REVERT: L 225 ILE cc_start: 0.9003 (mm) cc_final: 0.8635 (mm) REVERT: L 291 GLU cc_start: 0.8204 (pp20) cc_final: 0.7964 (pp20) REVERT: L 306 LEU cc_start: 0.9131 (tt) cc_final: 0.8124 (tt) REVERT: L 361 GLU cc_start: 0.8216 (pm20) cc_final: 0.7840 (pm20) REVERT: L 474 ARG cc_start: 0.8778 (ttt180) cc_final: 0.8513 (ttt180) REVERT: L 517 GLU cc_start: 0.8475 (tm-30) cc_final: 0.7705 (tm-30) REVERT: M 159 VAL cc_start: 0.8773 (p) cc_final: 0.8446 (t) REVERT: M 267 ILE cc_start: 0.8957 (mm) cc_final: 0.8580 (tt) REVERT: M 272 TYR cc_start: 0.8549 (t80) cc_final: 0.8327 (t80) REVERT: M 361 GLU cc_start: 0.8473 (pm20) cc_final: 0.8242 (pm20) REVERT: M 429 GLU cc_start: 0.7152 (tt0) cc_final: 0.6825 (tt0) REVERT: M 554 LEU cc_start: 0.8084 (tp) cc_final: 0.7743 (tp) REVERT: N 107 MET cc_start: 0.6655 (ppp) cc_final: 0.6209 (ppp) REVERT: N 517 GLU cc_start: 0.8492 (tm-30) cc_final: 0.8254 (tm-30) REVERT: O 318 LEU cc_start: 0.9370 (tt) cc_final: 0.9096 (tt) REVERT: O 326 SER cc_start: 0.8924 (p) cc_final: 0.8666 (p) REVERT: O 357 ASN cc_start: 0.9069 (m110) cc_final: 0.8864 (m-40) REVERT: O 363 LYS cc_start: 0.8584 (tttt) cc_final: 0.8009 (tttm) outliers start: 4 outliers final: 0 residues processed: 1538 average time/residue: 0.5280 time to fit residues: 1383.1850 Evaluate side-chains 1283 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1283 time to evaluate : 5.010 ------------------------------------------------------------------------------- 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: 3.9990 chunk 143 optimal weight: 0.2980 chunk 425 optimal weight: 1.9990 chunk 178 optimal weight: 1.9990 chunk 725 optimal weight: 0.9990 chunk 602 optimal weight: 7.9990 chunk 335 optimal weight: 2.9990 chunk 60 optimal weight: 1.9990 chunk 240 optimal weight: 0.9990 chunk 380 optimal weight: 3.9990 overall best weight: 1.0386 ------------------------------------------------------------------------------- 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 378 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 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 378 ASN B 463 HIS B 506 ASN ** C 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 364 GLN ** C 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 506 ASN C 547 GLN ** D 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 378 ASN 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 266 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** ** I 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 482 GLN ** J 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 463 HIS ** J 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 482 GLN ** 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** K 547 GLN L 78 ASN L 142 ASN L 169 GLN ** L 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 378 ASN L 463 HIS L 482 GLN L 531 ASN M 78 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 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7168 moved from start: 0.5123 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.095 58935 Z= 0.247 Angle : 0.668 11.099 79860 Z= 0.340 Chirality : 0.047 0.240 9285 Planarity : 0.005 0.064 10320 Dihedral : 5.369 26.366 8055 Min Nonbonded Distance : 2.028 Molprobity Statistics. All-atom Clashscore : 11.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.37 % Favored : 95.63 % Rotamer: Outliers : 0.05 % Allowed : 2.44 % Favored : 97.51 % 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: -2.50 (0.09), residues: 7440 helix: -1.49 (0.13), residues: 1440 sheet: -1.21 (0.09), residues: 2985 loop : -2.04 (0.10), residues: 3015 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.039 0.002 TRP E 540 HIS 0.005 0.001 HIS L 303 PHE 0.025 0.001 PHE K 289 TYR 0.033 0.002 TYR H 148 ARG 0.007 0.001 ARG K 143 *********************** 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 1561 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 1558 time to evaluate : 5.044 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 276 ASN cc_start: 0.9097 (t0) cc_final: 0.8766 (t0) REVERT: A 364 GLN cc_start: 0.8908 (tm-30) cc_final: 0.8541 (tt0) REVERT: A 409 MET cc_start: 0.7366 (ttt) cc_final: 0.6543 (ttt) REVERT: A 432 ASN cc_start: 0.8725 (p0) cc_final: 0.8173 (p0) REVERT: A 475 ASP cc_start: 0.7693 (m-30) cc_final: 0.7182 (m-30) REVERT: A 495 SER cc_start: 0.8126 (p) cc_final: 0.7922 (p) REVERT: B 158 MET cc_start: 0.6694 (ttt) cc_final: 0.6321 (ttm) REVERT: B 361 GLU cc_start: 0.8661 (pm20) cc_final: 0.8268 (pm20) REVERT: B 517 GLU cc_start: 0.8664 (tm-30) cc_final: 0.8413 (tm-30) REVERT: B 554 LEU cc_start: 0.7963 (tp) cc_final: 0.7622 (tp) REVERT: C 306 LEU cc_start: 0.8956 (tt) cc_final: 0.8450 (tt) REVERT: C 376 GLN cc_start: 0.8433 (mp10) cc_final: 0.8168 (mp10) REVERT: D 202 MET cc_start: 0.4104 (ttt) cc_final: 0.3434 (ttt) REVERT: D 276 ASN cc_start: 0.9315 (t0) cc_final: 0.8764 (t0) REVERT: D 285 GLU cc_start: 0.8012 (pp20) cc_final: 0.7692 (pp20) REVERT: D 310 ILE cc_start: 0.9672 (mm) cc_final: 0.9468 (mm) REVERT: D 317 ASP cc_start: 0.7871 (p0) cc_final: 0.7563 (p0) REVERT: D 319 GLU cc_start: 0.7259 (pt0) cc_final: 0.7010 (pt0) REVERT: D 364 GLN cc_start: 0.8624 (tm-30) cc_final: 0.8216 (tm-30) REVERT: D 517 GLU cc_start: 0.8957 (tm-30) cc_final: 0.8432 (tt0) REVERT: E 107 MET cc_start: 0.7245 (ppp) cc_final: 0.7018 (ppp) REVERT: E 392 LYS cc_start: 0.8568 (mptt) cc_final: 0.8204 (mptt) REVERT: F 158 MET cc_start: 0.5403 (ttt) cc_final: 0.5017 (ttt) REVERT: F 266 ASN cc_start: 0.8607 (t0) cc_final: 0.8330 (t0) REVERT: F 285 GLU cc_start: 0.7682 (pp20) cc_final: 0.7432 (pp20) REVERT: F 373 LEU cc_start: 0.8975 (pt) cc_final: 0.8668 (pp) REVERT: F 475 ASP cc_start: 0.8271 (m-30) cc_final: 0.7937 (m-30) REVERT: G 107 MET cc_start: 0.6339 (ppp) cc_final: 0.5989 (ppp) REVERT: G 204 ILE cc_start: 0.9423 (mm) cc_final: 0.9082 (mt) REVERT: G 212 GLU cc_start: 0.8602 (tp30) cc_final: 0.8042 (tp30) REVERT: G 285 GLU cc_start: 0.7241 (pp20) cc_final: 0.6945 (tp30) REVERT: G 363 LYS cc_start: 0.9237 (tttt) cc_final: 0.8895 (tttp) REVERT: H 158 MET cc_start: 0.3382 (ttt) cc_final: 0.3097 (ttm) REVERT: H 272 TYR cc_start: 0.8716 (t80) cc_final: 0.8410 (t80) REVERT: H 428 ILE cc_start: 0.8907 (pt) cc_final: 0.8620 (pt) REVERT: I 479 ASP cc_start: 0.8272 (t0) cc_final: 0.8008 (t0) REVERT: I 495 SER cc_start: 0.8028 (p) cc_final: 0.7774 (p) REVERT: I 540 TRP cc_start: 0.8490 (t60) cc_final: 0.8244 (t60) REVERT: J 212 GLU cc_start: 0.8337 (tp30) cc_final: 0.7951 (tp30) REVERT: K 285 GLU cc_start: 0.7590 (pp20) cc_final: 0.6907 (tp30) REVERT: K 409 MET cc_start: 0.8140 (ttp) cc_final: 0.7576 (ttm) REVERT: L 190 VAL cc_start: 0.9313 (m) cc_final: 0.9037 (t) REVERT: L 225 ILE cc_start: 0.8754 (mm) cc_final: 0.8264 (mm) REVERT: L 306 LEU cc_start: 0.8920 (tt) cc_final: 0.8244 (tt) REVERT: L 361 GLU cc_start: 0.8149 (pm20) cc_final: 0.7889 (pm20) REVERT: L 517 GLU cc_start: 0.8337 (tm-30) cc_final: 0.7637 (tm-30) REVERT: M 267 ILE cc_start: 0.8858 (mm) cc_final: 0.8593 (tt) REVERT: M 517 GLU cc_start: 0.8530 (tm-30) cc_final: 0.8262 (tm-30) REVERT: N 290 ILE cc_start: 0.9249 (pt) cc_final: 0.8768 (mt) REVERT: O 326 SER cc_start: 0.8919 (p) cc_final: 0.8640 (p) REVERT: O 357 ASN cc_start: 0.9057 (m110) cc_final: 0.8827 (m-40) REVERT: O 363 LYS cc_start: 0.8702 (tttt) cc_final: 0.8083 (tttm) outliers start: 3 outliers final: 0 residues processed: 1559 average time/residue: 0.5152 time to fit residues: 1369.2941 Evaluate side-chains 1292 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1292 time to evaluate : 4.985 ------------------------------------------------------------------------------- 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: 0.5980 chunk 81 optimal weight: 0.9990 chunk 413 optimal weight: 3.9990 chunk 529 optimal weight: 0.9980 chunk 410 optimal weight: 3.9990 chunk 610 optimal weight: 0.2980 chunk 405 optimal weight: 4.9990 chunk 722 optimal weight: 0.9980 chunk 452 optimal weight: 0.0970 chunk 440 optimal weight: 0.8980 chunk 333 optimal weight: 0.8980 overall best weight: 0.5578 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 142 ASN A 463 HIS A 506 ASN ** A 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 340 ASN B 378 ASN C 216 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 D 432 ASN ** E 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 378 ASN ** E 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 170 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 266 ASN ** G 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 364 GLN G 432 ASN ** G 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 482 GLN ** I 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 531 ASN ** J 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 376 GLN ** J 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 482 GLN ** 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** K 531 ASN L 78 ASN L 142 ASN ** L 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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 303 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 378 ASN ** M 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 531 ASN ** N 286 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 340 ASN O 432 ASN Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7124 moved from start: 0.5329 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.066 58935 Z= 0.189 Angle : 0.644 11.999 79860 Z= 0.325 Chirality : 0.046 0.220 9285 Planarity : 0.005 0.063 10320 Dihedral : 5.096 26.559 8055 Min Nonbonded Distance : 2.054 Molprobity Statistics. All-atom Clashscore : 10.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.98 % Favored : 96.02 % Rotamer: Outliers : 0.05 % Allowed : 1.32 % Favored : 98.63 % 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: -2.27 (0.09), residues: 7440 helix: -1.23 (0.13), residues: 1455 sheet: -1.06 (0.09), residues: 2985 loop : -1.95 (0.10), residues: 3000 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.002 TRP B 92 HIS 0.004 0.001 HIS L 463 PHE 0.020 0.001 PHE K 289 TYR 0.029 0.001 TYR H 148 ARG 0.008 0.000 ARG M 128 *********************** 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: 3 poor density : 1574 time to evaluate : 5.046 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 166 MET cc_start: 0.6013 (tpt) cc_final: 0.5761 (tpt) REVERT: A 276 ASN cc_start: 0.9224 (t0) cc_final: 0.8452 (t0) REVERT: A 432 ASN cc_start: 0.8692 (p0) cc_final: 0.8152 (p0) REVERT: A 472 TYR cc_start: 0.8612 (t80) cc_final: 0.8359 (t80) REVERT: B 158 MET cc_start: 0.6468 (ttt) cc_final: 0.6108 (ttm) REVERT: B 361 GLU cc_start: 0.8557 (pm20) cc_final: 0.8303 (pm20) REVERT: B 517 GLU cc_start: 0.8589 (tm-30) cc_final: 0.8371 (tm-30) REVERT: B 540 TRP cc_start: 0.8824 (t-100) cc_final: 0.8601 (t-100) REVERT: B 554 LEU cc_start: 0.8152 (tp) cc_final: 0.7714 (tp) REVERT: C 202 MET cc_start: 0.5351 (ttt) cc_final: 0.5137 (ttt) REVERT: D 166 MET cc_start: 0.7985 (mmm) cc_final: 0.7476 (tpp) REVERT: D 276 ASN cc_start: 0.9317 (t0) cc_final: 0.8839 (t0) REVERT: D 285 GLU cc_start: 0.7955 (pp20) cc_final: 0.7584 (pp20) REVERT: D 306 LEU cc_start: 0.8840 (tt) cc_final: 0.7631 (mp) REVERT: D 317 ASP cc_start: 0.7708 (p0) cc_final: 0.7299 (p0) REVERT: D 318 LEU cc_start: 0.9549 (tt) cc_final: 0.9346 (tt) REVERT: D 319 GLU cc_start: 0.7137 (pt0) cc_final: 0.6920 (pt0) REVERT: D 326 SER cc_start: 0.8949 (p) cc_final: 0.8661 (p) REVERT: D 432 ASN cc_start: 0.8920 (OUTLIER) cc_final: 0.8512 (p0) REVERT: D 517 GLU cc_start: 0.8867 (tm-30) cc_final: 0.8416 (tt0) REVERT: E 93 TYR cc_start: 0.6701 (t80) cc_final: 0.6274 (t80) REVERT: E 107 MET cc_start: 0.7247 (ppp) cc_final: 0.7012 (ppp) REVERT: E 267 ILE cc_start: 0.9181 (mm) cc_final: 0.8710 (tt) REVERT: E 392 LYS cc_start: 0.8438 (mptt) cc_final: 0.8147 (mptt) REVERT: E 517 GLU cc_start: 0.8655 (tm-30) cc_final: 0.8297 (tm-30) REVERT: F 224 ASN cc_start: 0.8680 (t0) cc_final: 0.8418 (t0) REVERT: F 266 ASN cc_start: 0.8700 (t0) cc_final: 0.8414 (t0) REVERT: F 285 GLU cc_start: 0.7664 (pp20) cc_final: 0.7403 (pp20) REVERT: F 289 PHE cc_start: 0.8284 (t80) cc_final: 0.7979 (t80) REVERT: G 107 MET cc_start: 0.6356 (ppp) cc_final: 0.6031 (ppp) REVERT: G 204 ILE cc_start: 0.9379 (mm) cc_final: 0.9024 (mt) REVERT: G 219 GLU cc_start: 0.8299 (mp0) cc_final: 0.8030 (mp0) REVERT: H 252 MET cc_start: 0.1777 (tmm) cc_final: 0.1330 (tmm) REVERT: H 272 TYR cc_start: 0.8551 (t80) cc_final: 0.8146 (t80) REVERT: H 411 ARG cc_start: 0.8247 (ptp90) cc_final: 0.7889 (ttp-110) REVERT: I 132 TYR cc_start: 0.7846 (t80) cc_final: 0.7630 (t80) REVERT: I 212 GLU cc_start: 0.8574 (tp30) cc_final: 0.8340 (tp30) REVERT: I 479 ASP cc_start: 0.8139 (t0) cc_final: 0.7820 (t0) REVERT: I 495 SER cc_start: 0.8130 (p) cc_final: 0.7876 (p) REVERT: I 522 LEU cc_start: 0.9219 (mm) cc_final: 0.8930 (mm) REVERT: J 212 GLU cc_start: 0.8304 (tp30) cc_final: 0.7944 (tp30) REVERT: K 107 MET cc_start: 0.4707 (ppp) cc_final: 0.4503 (ppp) REVERT: K 285 GLU cc_start: 0.7302 (pp20) cc_final: 0.6906 (tm-30) REVERT: K 376 GLN cc_start: 0.7839 (mp10) cc_final: 0.7399 (mp10) REVERT: K 475 ASP cc_start: 0.8210 (m-30) cc_final: 0.7997 (m-30) REVERT: L 306 LEU cc_start: 0.9206 (tt) cc_final: 0.8887 (tt) REVERT: L 517 GLU cc_start: 0.8364 (tm-30) cc_final: 0.7783 (tm-30) REVERT: M 267 ILE cc_start: 0.8861 (mm) cc_final: 0.8543 (tt) REVERT: N 107 MET cc_start: 0.6349 (ppp) cc_final: 0.5921 (ppp) REVERT: N 290 ILE cc_start: 0.9132 (pt) cc_final: 0.8592 (mt) REVERT: N 339 LEU cc_start: 0.9141 (mm) cc_final: 0.8905 (mp) REVERT: N 413 LEU cc_start: 0.9188 (tp) cc_final: 0.8837 (tp) REVERT: N 432 ASN cc_start: 0.8272 (OUTLIER) cc_final: 0.7935 (p0) REVERT: O 357 ASN cc_start: 0.9069 (m110) cc_final: 0.8811 (m-40) REVERT: O 363 LYS cc_start: 0.8627 (tttt) cc_final: 0.8059 (tttm) outliers start: 3 outliers final: 0 residues processed: 1576 average time/residue: 0.5180 time to fit residues: 1390.1786 Evaluate side-chains 1300 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 1298 time to evaluate : 5.149 ------------------------------------------------------------------------------- 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: 0.0870 chunk 288 optimal weight: 6.9990 chunk 431 optimal weight: 1.9990 chunk 217 optimal weight: 0.0570 chunk 142 optimal weight: 2.9990 chunk 140 optimal weight: 0.7980 chunk 459 optimal weight: 1.9990 chunk 492 optimal weight: 0.0270 chunk 357 optimal weight: 0.9990 chunk 67 optimal weight: 2.9990 chunk 568 optimal weight: 2.9990 overall best weight: 0.3936 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 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 378 ASN B 463 HIS B 482 GLN ** C 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 378 ASN C 463 HIS D 97 GLN ** D 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 531 ASN ** E 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 378 ASN ** E 547 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** F 482 GLN ** 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 97 GLN H 286 GLN ** I 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 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 ** 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** K 531 ASN L 266 ASN ** L 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 303 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 364 GLN L 378 ASN L 463 HIS L 531 ASN M 169 GLN M 266 ASN ** M 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 303 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 364 GLN M 378 ASN ** M 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 531 ASN ** N 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 340 ASN ** N 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 531 ASN O 547 GLN Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7098 moved from start: 0.5493 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.073 58935 Z= 0.182 Angle : 0.641 11.565 79860 Z= 0.323 Chirality : 0.046 0.237 9285 Planarity : 0.005 0.082 10320 Dihedral : 4.950 28.914 8055 Min Nonbonded Distance : 2.066 Molprobity Statistics. All-atom Clashscore : 10.55 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.67 % Favored : 96.33 % Rotamer: Outliers : 0.02 % Allowed : 0.93 % Favored : 99.05 % 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: -2.06 (0.09), residues: 7440 helix: -1.02 (0.13), residues: 1455 sheet: -0.95 (0.09), residues: 2985 loop : -1.83 (0.10), residues: 3000 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.052 0.001 TRP I 309 HIS 0.006 0.001 HIS L 463 PHE 0.033 0.001 PHE G 289 TYR 0.020 0.001 TYR D 406 ARG 0.008 0.000 ARG C 474 *********************** 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 1594 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1593 time to evaluate : 5.099 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 276 ASN cc_start: 0.9166 (t0) cc_final: 0.8355 (t0) REVERT: A 305 GLU cc_start: 0.7310 (pp20) cc_final: 0.7087 (pp20) REVERT: A 432 ASN cc_start: 0.8617 (p0) cc_final: 0.8094 (p0) REVERT: B 107 MET cc_start: 0.4867 (ppp) cc_final: 0.4652 (ppp) REVERT: B 361 GLU cc_start: 0.8544 (pm20) cc_final: 0.8262 (pm20) REVERT: B 377 GLU cc_start: 0.7989 (pm20) cc_final: 0.7617 (pm20) REVERT: B 540 TRP cc_start: 0.8853 (t-100) cc_final: 0.8590 (t-100) REVERT: B 554 LEU cc_start: 0.8119 (tp) cc_final: 0.7685 (tp) REVERT: C 291 GLU cc_start: 0.8668 (tt0) cc_final: 0.8122 (tm-30) REVERT: C 405 THR cc_start: 0.9329 (p) cc_final: 0.9090 (p) REVERT: D 166 MET cc_start: 0.7854 (mmm) cc_final: 0.7381 (tpp) REVERT: D 276 ASN cc_start: 0.9358 (t0) cc_final: 0.8931 (t0) REVERT: D 285 GLU cc_start: 0.7923 (pp20) cc_final: 0.7504 (pp20) REVERT: D 317 ASP cc_start: 0.7891 (p0) cc_final: 0.7455 (p0) REVERT: D 318 LEU cc_start: 0.9512 (tt) cc_final: 0.9287 (tt) REVERT: D 326 SER cc_start: 0.8883 (p) cc_final: 0.8583 (p) REVERT: D 517 GLU cc_start: 0.8799 (tm-30) cc_final: 0.8415 (tt0) REVERT: E 93 TYR cc_start: 0.6578 (t80) cc_final: 0.6190 (t80) REVERT: E 107 MET cc_start: 0.7253 (ppp) cc_final: 0.6934 (ppp) REVERT: E 168 LYS cc_start: 0.6097 (mmmt) cc_final: 0.5670 (mmtm) REVERT: E 267 ILE cc_start: 0.9170 (mm) cc_final: 0.8711 (tt) REVERT: E 392 LYS cc_start: 0.8383 (mptt) cc_final: 0.8158 (mmtm) REVERT: E 456 SER cc_start: 0.9556 (t) cc_final: 0.9094 (p) REVERT: F 49 MET cc_start: 0.4543 (mmm) cc_final: 0.2818 (mmp) REVERT: F 224 ASN cc_start: 0.8690 (t0) cc_final: 0.8476 (t0) REVERT: F 266 ASN cc_start: 0.8743 (t0) cc_final: 0.8352 (t0) REVERT: F 285 GLU cc_start: 0.7679 (pp20) cc_final: 0.7455 (pp20) REVERT: F 289 PHE cc_start: 0.8123 (t80) cc_final: 0.7913 (t80) REVERT: F 475 ASP cc_start: 0.8099 (m-30) cc_final: 0.7796 (m-30) REVERT: G 107 MET cc_start: 0.6309 (ppp) cc_final: 0.5991 (ppp) REVERT: H 225 ILE cc_start: 0.8096 (mm) cc_final: 0.7886 (mm) REVERT: H 272 TYR cc_start: 0.8358 (t80) cc_final: 0.7869 (t80) REVERT: H 411 ARG cc_start: 0.8272 (ptp90) cc_final: 0.7972 (ttp-110) REVERT: I 132 TYR cc_start: 0.7950 (t80) cc_final: 0.7722 (t80) REVERT: I 212 GLU cc_start: 0.8548 (tp30) cc_final: 0.8312 (tp30) REVERT: I 292 MET cc_start: 0.7598 (mtt) cc_final: 0.7373 (ttm) REVERT: I 463 HIS cc_start: 0.7921 (t-90) cc_final: 0.7583 (t-170) REVERT: I 495 SER cc_start: 0.8129 (p) cc_final: 0.7917 (p) REVERT: I 517 GLU cc_start: 0.8783 (tm-30) cc_final: 0.8500 (tm-30) REVERT: I 522 LEU cc_start: 0.9097 (mm) cc_final: 0.8862 (mm) REVERT: J 212 GLU cc_start: 0.8299 (tp30) cc_final: 0.7935 (tp30) REVERT: J 289 PHE cc_start: 0.8404 (t80) cc_final: 0.8182 (t80) REVERT: K 285 GLU cc_start: 0.7217 (pp20) cc_final: 0.6932 (tm-30) REVERT: K 376 GLN cc_start: 0.7743 (mp10) cc_final: 0.7239 (mp10) REVERT: K 409 MET cc_start: 0.7830 (ttm) cc_final: 0.7499 (tmm) REVERT: K 475 ASP cc_start: 0.8410 (m-30) cc_final: 0.8198 (m-30) REVERT: L 306 LEU cc_start: 0.8928 (tt) cc_final: 0.8004 (tt) REVERT: L 517 GLU cc_start: 0.8290 (tm-30) cc_final: 0.7730 (tm-30) REVERT: L 520 ASP cc_start: 0.8746 (m-30) cc_final: 0.8496 (m-30) REVERT: L 555 ASP cc_start: 0.6900 (t0) cc_final: 0.6630 (t0) REVERT: M 267 ILE cc_start: 0.8911 (mm) cc_final: 0.8526 (tt) REVERT: M 428 ILE cc_start: 0.9122 (pt) cc_final: 0.8827 (pt) REVERT: N 107 MET cc_start: 0.6330 (ppp) cc_final: 0.5865 (ppp) REVERT: N 306 LEU cc_start: 0.8524 (tt) cc_final: 0.7314 (tt) REVERT: N 339 LEU cc_start: 0.9204 (mm) cc_final: 0.8894 (mp) REVERT: N 413 LEU cc_start: 0.9135 (tp) cc_final: 0.8810 (tp) REVERT: O 212 GLU cc_start: 0.8734 (tp30) cc_final: 0.8249 (tp30) REVERT: O 318 LEU cc_start: 0.9322 (tt) cc_final: 0.8855 (tt) REVERT: O 357 ASN cc_start: 0.9045 (m110) cc_final: 0.8775 (m110) REVERT: O 363 LYS cc_start: 0.8646 (tttt) cc_final: 0.8093 (tttm) REVERT: O 444 VAL cc_start: 0.8891 (p) cc_final: 0.8688 (p) REVERT: O 518 ILE cc_start: 0.9239 (tt) cc_final: 0.8890 (tt) REVERT: O 522 LEU cc_start: 0.9111 (mt) cc_final: 0.8904 (mt) outliers start: 1 outliers final: 0 residues processed: 1594 average time/residue: 0.5480 time to fit residues: 1503.6996 Evaluate side-chains 1302 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1302 time to evaluate : 5.050 ------------------------------------------------------------------------------- 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: 9.9990 chunk 692 optimal weight: 0.7980 chunk 631 optimal weight: 2.9990 chunk 673 optimal weight: 0.5980 chunk 405 optimal weight: 3.9990 chunk 293 optimal weight: 2.9990 chunk 528 optimal weight: 3.9990 chunk 206 optimal weight: 1.9990 chunk 608 optimal weight: 2.9990 chunk 637 optimal weight: 0.4980 chunk 671 optimal weight: 0.9990 overall best weight: 0.9784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 196 ASN A 378 ASN ** A 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 142 ASN C 169 GLN ** C 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 378 ASN C 463 HIS ** D 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 378 ASN ** E 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 378 ASN E 506 ASN ** E 547 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 378 ASN G 432 ASN ** G 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 482 GLN H 286 GLN ** I 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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** J 482 GLN ** 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 169 GLN ** L 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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 357 ASN 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 378 ASN N 432 ASN ** N 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7149 moved from start: 0.5666 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.072 58935 Z= 0.242 Angle : 0.659 12.621 79860 Z= 0.334 Chirality : 0.046 0.228 9285 Planarity : 0.005 0.064 10320 Dihedral : 4.982 25.848 8055 Min Nonbonded Distance : 1.988 Molprobity Statistics. All-atom Clashscore : 11.71 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.33 % Favored : 95.67 % Rotamer: Outliers : 0.06 % Allowed : 0.58 % Favored : 99.35 % 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: -1.97 (0.09), residues: 7440 helix: -0.81 (0.13), residues: 1425 sheet: -0.92 (0.09), residues: 3000 loop : -1.81 (0.10), residues: 3015 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.002 TRP L 309 HIS 0.006 0.001 HIS L 463 PHE 0.035 0.001 PHE C 389 TYR 0.027 0.001 TYR H 148 ARG 0.014 0.001 ARG L 128 *********************** 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 1520 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 1516 time to evaluate : 5.124 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 276 ASN cc_start: 0.9182 (t0) cc_final: 0.8742 (t0) REVERT: A 285 GLU cc_start: 0.7720 (pp20) cc_final: 0.7359 (pp20) REVERT: A 305 GLU cc_start: 0.7331 (pp20) cc_final: 0.7095 (pp20) REVERT: A 432 ASN cc_start: 0.8698 (p0) cc_final: 0.8143 (p0) REVERT: A 528 GLU cc_start: 0.7637 (mp0) cc_final: 0.7436 (mp0) REVERT: B 276 ASN cc_start: 0.9162 (t0) cc_final: 0.8848 (t0) REVERT: B 361 GLU cc_start: 0.8611 (pm20) cc_final: 0.8256 (pm20) REVERT: B 517 GLU cc_start: 0.8453 (tm-30) cc_final: 0.8157 (tt0) REVERT: B 554 LEU cc_start: 0.8180 (tp) cc_final: 0.7750 (tp) REVERT: C 289 PHE cc_start: 0.8192 (t80) cc_final: 0.7869 (t80) REVERT: C 444 VAL cc_start: 0.9292 (p) cc_final: 0.9084 (p) REVERT: D 166 MET cc_start: 0.7918 (mmm) cc_final: 0.7497 (tpp) REVERT: D 276 ASN cc_start: 0.9387 (t0) cc_final: 0.9088 (t0) REVERT: D 285 GLU cc_start: 0.7972 (pp20) cc_final: 0.7597 (pp20) REVERT: D 317 ASP cc_start: 0.7871 (p0) cc_final: 0.7382 (p0) REVERT: D 318 LEU cc_start: 0.9536 (tt) cc_final: 0.9322 (tt) REVERT: D 326 SER cc_start: 0.8878 (p) cc_final: 0.8585 (p) REVERT: D 517 GLU cc_start: 0.8842 (tm-30) cc_final: 0.8361 (tt0) REVERT: E 93 TYR cc_start: 0.6731 (t80) cc_final: 0.6290 (t80) REVERT: E 168 LYS cc_start: 0.6058 (mmmt) cc_final: 0.5677 (mmtm) REVERT: E 318 LEU cc_start: 0.9474 (tt) cc_final: 0.9135 (tt) REVERT: E 392 LYS cc_start: 0.8416 (mptt) cc_final: 0.8139 (mmtm) REVERT: E 505 SER cc_start: 0.9191 (t) cc_final: 0.8982 (t) REVERT: F 158 MET cc_start: 0.5879 (ttt) cc_final: 0.5604 (ttt) REVERT: F 266 ASN cc_start: 0.8751 (t0) cc_final: 0.8417 (t0) REVERT: F 285 GLU cc_start: 0.7705 (pp20) cc_final: 0.7427 (pp20) REVERT: F 289 PHE cc_start: 0.8169 (t80) cc_final: 0.7935 (t80) REVERT: F 475 ASP cc_start: 0.8211 (m-30) cc_final: 0.7865 (m-30) REVERT: G 107 MET cc_start: 0.6278 (ppp) cc_final: 0.5722 (ppp) REVERT: G 291 GLU cc_start: 0.8712 (tt0) cc_final: 0.8440 (tm-30) REVERT: H 225 ILE cc_start: 0.8182 (mm) cc_final: 0.7977 (mm) REVERT: H 272 TYR cc_start: 0.8416 (t80) cc_final: 0.7976 (t80) REVERT: H 411 ARG cc_start: 0.8352 (ptp90) cc_final: 0.8038 (ttm110) REVERT: I 212 GLU cc_start: 0.8540 (tp30) cc_final: 0.8286 (tp30) REVERT: I 463 HIS cc_start: 0.8020 (t-90) cc_final: 0.7644 (t-170) REVERT: I 479 ASP cc_start: 0.8077 (t0) cc_final: 0.7848 (t0) REVERT: I 495 SER cc_start: 0.8129 (p) cc_final: 0.7898 (p) REVERT: I 522 LEU cc_start: 0.9142 (mm) cc_final: 0.8864 (mm) REVERT: J 212 GLU cc_start: 0.8228 (tp30) cc_final: 0.7891 (tp30) REVERT: K 285 GLU cc_start: 0.7295 (pp20) cc_final: 0.7068 (tm-30) REVERT: K 376 GLN cc_start: 0.8049 (mp10) cc_final: 0.7581 (mp10) REVERT: K 413 LEU cc_start: 0.9113 (tp) cc_final: 0.8829 (tt) REVERT: K 475 ASP cc_start: 0.8288 (m-30) cc_final: 0.8062 (m-30) REVERT: L 281 LYS cc_start: 0.8526 (ttpp) cc_final: 0.8166 (tmmt) REVERT: L 306 LEU cc_start: 0.8877 (tt) cc_final: 0.8276 (tt) REVERT: L 361 GLU cc_start: 0.7342 (pm20) cc_final: 0.6973 (pm20) REVERT: L 517 GLU cc_start: 0.8309 (tm-30) cc_final: 0.7808 (tm-30) REVERT: M 267 ILE cc_start: 0.8933 (mm) cc_final: 0.8481 (tt) REVERT: M 361 GLU cc_start: 0.7485 (pm20) cc_final: 0.6988 (pm20) REVERT: M 428 ILE cc_start: 0.9221 (pt) cc_final: 0.8853 (pt) REVERT: N 107 MET cc_start: 0.6353 (ppp) cc_final: 0.5852 (ppp) REVERT: N 339 LEU cc_start: 0.9321 (mm) cc_final: 0.8982 (mp) REVERT: N 413 LEU cc_start: 0.8946 (tp) cc_final: 0.8575 (tp) REVERT: N 423 GLU cc_start: 0.7736 (mt-10) cc_final: 0.7462 (mt-10) REVERT: N 522 LEU cc_start: 0.9229 (mt) cc_final: 0.8933 (mt) REVERT: O 318 LEU cc_start: 0.9350 (tt) cc_final: 0.8851 (tt) REVERT: O 363 LYS cc_start: 0.8643 (tttt) cc_final: 0.8078 (tttm) REVERT: O 426 LEU cc_start: 0.9383 (mp) cc_final: 0.9077 (mt) REVERT: O 444 VAL cc_start: 0.8910 (p) cc_final: 0.8709 (p) REVERT: O 522 LEU cc_start: 0.9180 (mt) cc_final: 0.8924 (mt) outliers start: 4 outliers final: 0 residues processed: 1518 average time/residue: 0.5354 time to fit residues: 1393.5824 Evaluate side-chains 1301 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1301 time to evaluate : 5.128 ------------------------------------------------------------------------------- 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: 3.9990 chunk 712 optimal weight: 1.9990 chunk 434 optimal weight: 0.8980 chunk 337 optimal weight: 0.0970 chunk 495 optimal weight: 0.9980 chunk 747 optimal weight: 3.9990 chunk 687 optimal weight: 0.7980 chunk 594 optimal weight: 0.9990 chunk 61 optimal weight: 5.9990 chunk 459 optimal weight: 0.7980 chunk 364 optimal weight: 0.9980 overall best weight: 0.7178 ------------------------------------------------------------------------------- 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 463 HIS ** C 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 378 ASN C 463 HIS ** D 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 378 ASN D 463 HIS ** E 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 378 ASN E 506 ASN ** E 547 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 378 ASN G 432 ASN ** G 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 482 GLN ** H 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 531 ASN ** J 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 376 GLN ** J 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 266 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** K 547 GLN ** L 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 303 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 463 HIS L 482 GLN L 531 ASN M 169 GLN ** M 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 303 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 357 ASN 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 364 GLN N 378 ASN ** N 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 200 GLN ** O 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 531 ASN Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7136 moved from start: 0.5792 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.070 58935 Z= 0.210 Angle : 0.650 11.488 79860 Z= 0.328 Chirality : 0.046 0.231 9285 Planarity : 0.005 0.063 10320 Dihedral : 4.911 25.951 8055 Min Nonbonded Distance : 1.999 Molprobity Statistics. All-atom Clashscore : 11.47 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.87 % Favored : 96.13 % Rotamer: Outliers : 0.03 % Allowed : 0.43 % Favored : 99.54 % 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: -1.81 (0.09), residues: 7440 helix: -0.61 (0.14), residues: 1455 sheet: -0.85 (0.09), residues: 3000 loop : -1.73 (0.10), residues: 2985 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.053 0.002 TRP M 540 HIS 0.006 0.001 HIS L 463 PHE 0.031 0.001 PHE G 289 TYR 0.035 0.001 TYR K 148 ARG 0.009 0.000 ARG L 128 ********************** 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 1527 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 1525 time to evaluate : 5.047 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 276 ASN cc_start: 0.9183 (t0) cc_final: 0.8704 (t0) REVERT: A 285 GLU cc_start: 0.7681 (pp20) cc_final: 0.7327 (pp20) REVERT: A 432 ASN cc_start: 0.8663 (p0) cc_final: 0.8160 (p0) REVERT: B 361 GLU cc_start: 0.8546 (pm20) cc_final: 0.8184 (pm20) REVERT: B 377 GLU cc_start: 0.8044 (pm20) cc_final: 0.7678 (pm20) REVERT: B 540 TRP cc_start: 0.8885 (t-100) cc_final: 0.8594 (t-100) REVERT: B 554 LEU cc_start: 0.8165 (tp) cc_final: 0.7589 (tp) REVERT: C 405 THR cc_start: 0.9412 (p) cc_final: 0.9208 (p) REVERT: D 166 MET cc_start: 0.7933 (mmm) cc_final: 0.7485 (tpp) REVERT: D 276 ASN cc_start: 0.9381 (t0) cc_final: 0.9143 (t0) REVERT: D 285 GLU cc_start: 0.7906 (pp20) cc_final: 0.7584 (pp20) REVERT: D 317 ASP cc_start: 0.8042 (p0) cc_final: 0.7767 (p0) REVERT: D 326 SER cc_start: 0.8825 (p) cc_final: 0.8530 (p) REVERT: D 477 ASN cc_start: 0.8645 (m110) cc_final: 0.8367 (t0) REVERT: D 517 GLU cc_start: 0.8782 (tm-30) cc_final: 0.8331 (tt0) REVERT: E 93 TYR cc_start: 0.6712 (t80) cc_final: 0.6282 (t80) REVERT: E 107 MET cc_start: 0.7319 (ppp) cc_final: 0.7103 (ppp) REVERT: E 168 LYS cc_start: 0.6075 (mmmt) cc_final: 0.5635 (mmtm) REVERT: E 392 LYS cc_start: 0.8345 (mptt) cc_final: 0.8001 (mmtm) REVERT: E 456 SER cc_start: 0.9572 (t) cc_final: 0.9114 (p) REVERT: E 482 GLN cc_start: 0.8161 (tt0) cc_final: 0.7598 (tt0) REVERT: E 505 SER cc_start: 0.9164 (t) cc_final: 0.8925 (t) REVERT: F 224 ASN cc_start: 0.8775 (t0) cc_final: 0.8547 (t0) REVERT: F 266 ASN cc_start: 0.8771 (t0) cc_final: 0.8440 (t0) REVERT: F 285 GLU cc_start: 0.7682 (pp20) cc_final: 0.7434 (pp20) REVERT: F 289 PHE cc_start: 0.8088 (t80) cc_final: 0.7857 (t80) REVERT: F 475 ASP cc_start: 0.8190 (m-30) cc_final: 0.7798 (m-30) REVERT: G 107 MET cc_start: 0.6319 (ppp) cc_final: 0.5706 (ppp) REVERT: H 225 ILE cc_start: 0.8166 (mm) cc_final: 0.7955 (mm) REVERT: H 272 TYR cc_start: 0.8361 (t80) cc_final: 0.7900 (t80) REVERT: H 411 ARG cc_start: 0.8291 (ptp90) cc_final: 0.7969 (ttp-110) REVERT: I 62 MET cc_start: 0.6019 (mmm) cc_final: 0.5804 (mmm) REVERT: I 212 GLU cc_start: 0.8546 (tp30) cc_final: 0.8258 (tp30) REVERT: I 310 ILE cc_start: 0.9626 (mm) cc_final: 0.9231 (mm) REVERT: I 463 HIS cc_start: 0.7988 (t-90) cc_final: 0.7594 (t-170) REVERT: I 479 ASP cc_start: 0.8095 (t0) cc_final: 0.7894 (t0) REVERT: I 517 GLU cc_start: 0.8856 (tm-30) cc_final: 0.8540 (tm-30) REVERT: I 522 LEU cc_start: 0.9123 (mm) cc_final: 0.8879 (mm) REVERT: J 212 GLU cc_start: 0.8237 (tp30) cc_final: 0.7876 (tp30) REVERT: K 285 GLU cc_start: 0.7340 (pp20) cc_final: 0.7026 (tm-30) REVERT: K 376 GLN cc_start: 0.7966 (mp10) cc_final: 0.7515 (mp10) REVERT: K 475 ASP cc_start: 0.8274 (m-30) cc_final: 0.8050 (m-30) REVERT: L 281 LYS cc_start: 0.8657 (ttpp) cc_final: 0.8303 (tmmt) REVERT: L 361 GLU cc_start: 0.7306 (pm20) cc_final: 0.6869 (pm20) REVERT: L 517 GLU cc_start: 0.8325 (tm-30) cc_final: 0.7810 (tm-30) REVERT: M 267 ILE cc_start: 0.8925 (mm) cc_final: 0.8584 (tt) REVERT: M 361 GLU cc_start: 0.7386 (pm20) cc_final: 0.7032 (pm20) REVERT: M 428 ILE cc_start: 0.9209 (pt) cc_final: 0.8813 (pt) REVERT: N 339 LEU cc_start: 0.9332 (mm) cc_final: 0.9028 (mp) REVERT: N 413 LEU cc_start: 0.8950 (tp) cc_final: 0.8539 (tp) REVERT: N 423 GLU cc_start: 0.7692 (mt-10) cc_final: 0.7401 (mt-10) REVERT: N 522 LEU cc_start: 0.9213 (mt) cc_final: 0.8967 (mt) REVERT: O 318 LEU cc_start: 0.9325 (tt) cc_final: 0.8834 (tt) REVERT: O 319 GLU cc_start: 0.7413 (pt0) cc_final: 0.7153 (pt0) REVERT: O 363 LYS cc_start: 0.8593 (tttt) cc_final: 0.8074 (tttm) REVERT: O 426 LEU cc_start: 0.9334 (mp) cc_final: 0.9103 (mt) REVERT: O 444 VAL cc_start: 0.8908 (p) cc_final: 0.8704 (p) outliers start: 2 outliers final: 0 residues processed: 1526 average time/residue: 0.5074 time to fit residues: 1328.4163 Evaluate side-chains 1302 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1302 time to evaluate : 5.020 ------------------------------------------------------------------------------- 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: 1.9990 chunk 633 optimal weight: 3.9990 chunk 182 optimal weight: 0.6980 chunk 548 optimal weight: 5.9990 chunk 87 optimal weight: 3.9990 chunk 165 optimal weight: 0.9990 chunk 595 optimal weight: 0.7980 chunk 249 optimal weight: 0.8980 chunk 611 optimal weight: 10.0000 chunk 75 optimal weight: 0.8980 chunk 109 optimal weight: 0.0040 overall best weight: 0.6592 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 170 ASN A 378 ASN ** A 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 276 ASN B 288 HIS B 376 GLN C 169 GLN ** C 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 378 ASN C 463 HIS ** D 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 463 HIS D 482 GLN ** E 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 378 ASN ** E 547 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 142 ASN ** G 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 378 ASN 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 463 HIS ** I 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 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 ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 169 GLN ** L 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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 303 HIS ** 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 432 ASN ** N 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 531 ASN Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4172 r_free = 0.4172 target = 0.195996 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3379 r_free = 0.3379 target = 0.127571 restraints weight = 79243.828| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3439 r_free = 0.3439 target = 0.131936 restraints weight = 48746.398| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 35)----------------| | r_work = 0.3457 r_free = 0.3457 target = 0.133379 restraints weight = 37211.714| |-----------------------------------------------------------------------------| r_work (final): 0.3472 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8162 moved from start: 0.5920 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= 0.202 Angle : 0.645 10.928 79860 Z= 0.325 Chirality : 0.046 0.241 9285 Planarity : 0.005 0.064 10320 Dihedral : 4.848 25.077 8055 Min Nonbonded Distance : 2.019 Molprobity Statistics. All-atom Clashscore : 11.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.10 % Favored : 95.90 % Rotamer: Outliers : 0.03 % Allowed : 0.20 % Favored : 99.76 % 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: -1.72 (0.09), residues: 7440 helix: -0.51 (0.14), residues: 1455 sheet: -0.80 (0.09), residues: 3000 loop : -1.69 (0.11), residues: 2985 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.055 0.002 TRP O 540 HIS 0.009 0.001 HIS H 463 PHE 0.032 0.001 PHE J 125 TYR 0.024 0.001 TYR H 148 ARG 0.010 0.000 ARG N 370 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 19097.87 seconds wall clock time: 331 minutes 56.93 seconds (19916.93 seconds total)