Starting phenix.real_space_refine on Mon Mar 11 10:21:21 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6u5k_20648/03_2024/6u5k_20648.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6u5k_20648/03_2024/6u5k_20648.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.5 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6u5k_20648/03_2024/6u5k_20648.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6u5k_20648/03_2024/6u5k_20648.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6u5k_20648/03_2024/6u5k_20648.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6u5k_20648/03_2024/6u5k_20648.pdb" } resolution = 3.5 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 ------------------------------------------------------------------------------- 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= 0.010 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 306 5.16 5 C 69270 2.51 5 N 19398 2.21 5 O 21132 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "M ARG 57": "NH1" <-> "NH2" Residue "M ARG 64": "NH1" <-> "NH2" Residue "M ARG 242": "NH1" <-> "NH2" Residue "M ARG 249": "NH1" <-> "NH2" Residue "B ARG 7": "NH1" <-> "NH2" Residue "A ARG 7": "NH1" <-> "NH2" Residue "F ARG 7": "NH1" <-> "NH2" Residue "E ARG 7": "NH1" <-> "NH2" Residue "D ARG 7": "NH1" <-> "NH2" Residue "C ARG 7": "NH1" <-> "NH2" Residue "N ARG 57": "NH1" <-> "NH2" Residue "N ARG 64": "NH1" <-> "NH2" Residue "N ARG 242": "NH1" <-> "NH2" Residue "N ARG 249": "NH1" <-> "NH2" Residue "R ARG 57": "NH1" <-> "NH2" Residue "R ARG 64": "NH1" <-> "NH2" Residue "R ARG 242": "NH1" <-> "NH2" Residue "R ARG 249": "NH1" <-> "NH2" Residue "Q ARG 57": "NH1" <-> "NH2" Residue "Q ARG 64": "NH1" <-> "NH2" Residue "Q ARG 242": "NH1" <-> "NH2" Residue "Q ARG 249": "NH1" <-> "NH2" Residue "P ARG 57": "NH1" <-> "NH2" Residue "P ARG 64": "NH1" <-> "NH2" Residue "P ARG 242": "NH1" <-> "NH2" Residue "P ARG 249": "NH1" <-> "NH2" Residue "O ARG 57": "NH1" <-> "NH2" Residue "O ARG 64": "NH1" <-> "NH2" Residue "O ARG 242": "NH1" <-> "NH2" Residue "O ARG 249": "NH1" <-> "NH2" Residue "S ARG 57": "NH1" <-> "NH2" Residue "S ARG 242": "NH1" <-> "NH2" Residue "S ARG 249": "NH1" <-> "NH2" Residue "T ARG 57": "NH1" <-> "NH2" Residue "T ARG 242": "NH1" <-> "NH2" Residue "T ARG 249": "NH1" <-> "NH2" Residue "X ARG 57": "NH1" <-> "NH2" Residue "X ARG 242": "NH1" <-> "NH2" Residue "X ARG 249": "NH1" <-> "NH2" Residue "W ARG 57": "NH1" <-> "NH2" Residue "W ARG 242": "NH1" <-> "NH2" Residue "W ARG 249": "NH1" <-> "NH2" Residue "V ARG 57": "NH1" <-> "NH2" Residue "V ARG 242": "NH1" <-> "NH2" Residue "V ARG 249": "NH1" <-> "NH2" Residue "U ARG 57": "NH1" <-> "NH2" Residue "U ARG 242": "NH1" <-> "NH2" Residue "U ARG 249": "NH1" <-> "NH2" Time to flip residues: 0.26s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 110106 Number of models: 1 Model: "" Number of chains: 54 Chain: "a" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "G" Number of atoms: 413 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 413 Classifications: {'peptide': 55} Link IDs: {'PTRANS': 4, 'TRANS': 50} Chain: "M" Number of atoms: 2218 Number of conformers: 1 Conformer: "" Number of residues, atoms: 291, 2218 Classifications: {'peptide': 291} Link IDs: {'PTRANS': 16, 'TRANS': 274} Chain: "0" Number of atoms: 1202 Number of conformers: 1 Conformer: "" Number of residues, atoms: 151, 1202 Classifications: {'peptide': 151} Link IDs: {'PTRANS': 12, 'TRANS': 138} Chain: "B" Number of atoms: 759 Number of conformers: 1 Conformer: "" Number of residues, atoms: 99, 759 Classifications: {'peptide': 99} Link IDs: {'PTRANS': 5, 'TRANS': 93} Chain: "1" Number of atoms: 1202 Number of conformers: 1 Conformer: "" Number of residues, atoms: 151, 1202 Classifications: {'peptide': 151} Link IDs: {'PTRANS': 12, 'TRANS': 138} Chain: "5" Number of atoms: 1202 Number of conformers: 1 Conformer: "" Number of residues, atoms: 151, 1202 Classifications: {'peptide': 151} Link IDs: {'PTRANS': 12, 'TRANS': 138} Chain: "4" Number of atoms: 1202 Number of conformers: 1 Conformer: "" Number of residues, atoms: 151, 1202 Classifications: {'peptide': 151} Link IDs: {'PTRANS': 12, 'TRANS': 138} Chain: "3" Number of atoms: 1202 Number of conformers: 1 Conformer: "" Number of residues, atoms: 151, 1202 Classifications: {'peptide': 151} Link IDs: {'PTRANS': 12, 'TRANS': 138} Chain: "2" Number of atoms: 1202 Number of conformers: 1 Conformer: "" Number of residues, atoms: 151, 1202 Classifications: {'peptide': 151} Link IDs: {'PTRANS': 12, 'TRANS': 138} Chain: "b" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "f" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "e" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "d" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "c" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "A" Number of atoms: 759 Number of conformers: 1 Conformer: "" Number of residues, atoms: 99, 759 Classifications: {'peptide': 99} Link IDs: {'PTRANS': 5, 'TRANS': 93} Chain: "F" Number of atoms: 759 Number of conformers: 1 Conformer: "" Number of residues, atoms: 99, 759 Classifications: {'peptide': 99} Link IDs: {'PTRANS': 5, 'TRANS': 93} Chain: "E" Number of atoms: 759 Number of conformers: 1 Conformer: "" Number of residues, atoms: 99, 759 Classifications: {'peptide': 99} Link IDs: {'PTRANS': 5, 'TRANS': 93} Chain: "D" Number of atoms: 759 Number of conformers: 1 Conformer: "" Number of residues, atoms: 99, 759 Classifications: {'peptide': 99} Link IDs: {'PTRANS': 5, 'TRANS': 93} Chain: "C" Number of atoms: 759 Number of conformers: 1 Conformer: "" Number of residues, atoms: 99, 759 Classifications: {'peptide': 99} Link IDs: {'PTRANS': 5, 'TRANS': 93} Chain: "N" Number of atoms: 2218 Number of conformers: 1 Conformer: "" Number of residues, atoms: 291, 2218 Classifications: {'peptide': 291} Link IDs: {'PTRANS': 16, 'TRANS': 274} Chain: "R" Number of atoms: 2218 Number of conformers: 1 Conformer: "" Number of residues, atoms: 291, 2218 Classifications: {'peptide': 291} Link IDs: {'PTRANS': 16, 'TRANS': 274} Chain: "Q" Number of atoms: 2218 Number of conformers: 1 Conformer: "" Number of residues, atoms: 291, 2218 Classifications: {'peptide': 291} Link IDs: {'PTRANS': 16, 'TRANS': 274} Chain: "P" Number of atoms: 2218 Number of conformers: 1 Conformer: "" Number of residues, atoms: 291, 2218 Classifications: {'peptide': 291} Link IDs: {'PTRANS': 16, 'TRANS': 274} Chain: "O" Number of atoms: 2218 Number of conformers: 1 Conformer: "" Number of residues, atoms: 291, 2218 Classifications: {'peptide': 291} Link IDs: {'PTRANS': 16, 'TRANS': 274} Chain: "H" Number of atoms: 413 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 413 Classifications: {'peptide': 55} Link IDs: {'PTRANS': 4, 'TRANS': 50} Chain: "L" Number of atoms: 413 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 413 Classifications: {'peptide': 55} Link IDs: {'PTRANS': 4, 'TRANS': 50} Chain: "K" Number of atoms: 413 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 413 Classifications: {'peptide': 55} Link IDs: {'PTRANS': 4, 'TRANS': 50} Chain: "J" Number of atoms: 413 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 413 Classifications: {'peptide': 55} Link IDs: {'PTRANS': 4, 'TRANS': 50} Chain: "I" Number of atoms: 413 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 413 Classifications: {'peptide': 55} Link IDs: {'PTRANS': 4, 'TRANS': 50} Chain: "g" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "S" Number of atoms: 2223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 292, 2223 Classifications: {'peptide': 292} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 16, 'TRANS': 275} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 3 Chain: "h" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "l" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "k" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "j" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "i" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "T" Number of atoms: 2223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 292, 2223 Classifications: {'peptide': 292} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 16, 'TRANS': 275} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 3 Chain: "X" Number of atoms: 2223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 292, 2223 Classifications: {'peptide': 292} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 16, 'TRANS': 275} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 3 Chain: "W" Number of atoms: 2223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 292, 2223 Classifications: {'peptide': 292} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 16, 'TRANS': 275} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 3 Chain: "V" Number of atoms: 2223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 292, 2223 Classifications: {'peptide': 292} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 16, 'TRANS': 275} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 3 Chain: "U" Number of atoms: 2223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 292, 2223 Classifications: {'peptide': 292} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 16, 'TRANS': 275} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 3 Chain: "m" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "n" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "s" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "r" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "q" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "p" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "o" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "t" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "x" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "w" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "v" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "u" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Time building chain proxies: 42.84, per 1000 atoms: 0.39 Number of scatterers: 110106 At special positions: 0 Unit cell: (334.161, 323.751, 182.175, 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 306 16.00 O 21132 8.00 N 19398 7.00 C 69270 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: 29.63 Conformation dependent library (CDL) restraints added in 15.2 seconds 28824 Ramachandran restraints generated. 14412 Oldfield, 0 Emsley, 14412 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 26940 Finding SS restraints... Secondary structure from input PDB file: 576 helices and 151 sheets defined 38.2% alpha, 10.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 8.37 Creating SS restraints... Processing helix chain 'a' and resid 51 through 60 Processing helix chain 'a' and resid 65 through 74 Processing helix chain 'a' and resid 90 through 100 removed outlier: 3.518A pdb=" N ALA a 95 " --> pdb=" O PRO a 91 " (cutoff:3.500A) Processing helix chain 'a' and resid 110 through 115 Processing helix chain 'a' and resid 116 through 122 Processing helix chain 'a' and resid 136 through 150 removed outlier: 3.605A pdb=" N GLY a 145 " --> pdb=" O THR a 141 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N GLU a 148 " --> pdb=" O ASP a 144 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N LYS a 149 " --> pdb=" O GLY a 145 " (cutoff:3.500A) Processing helix chain 'a' and resid 162 through 171 Processing helix chain 'a' and resid 201 through 209 removed outlier: 3.501A pdb=" N LEU a 207 " --> pdb=" O TYR a 203 " (cutoff:3.500A) Processing helix chain 'a' and resid 210 through 215 Processing helix chain 'a' and resid 247 through 252 Processing helix chain 'a' and resid 280 through 298 removed outlier: 3.695A pdb=" N ASP a 292 " --> pdb=" O ASP a 288 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N ILE a 294 " --> pdb=" O VAL a 290 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N LEU a 295 " --> pdb=" O MET a 291 " (cutoff:3.500A) Processing helix chain 'a' and resid 307 through 327 removed outlier: 3.516A pdb=" N LYS a 312 " --> pdb=" O LYS a 308 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ASP a 313 " --> pdb=" O THR a 309 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N GLY a 317 " --> pdb=" O ASP a 313 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N PHE a 321 " --> pdb=" O GLY a 317 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ASN a 327 " --> pdb=" O ARG a 323 " (cutoff:3.500A) Processing helix chain 'a' and resid 344 through 349 Processing helix chain 'a' and resid 376 through 382 removed outlier: 4.106A pdb=" N THR a 380 " --> pdb=" O GLN a 377 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N VAL a 382 " --> pdb=" O LEU a 379 " (cutoff:3.500A) Processing helix chain 'G' and resid 12 through 22 removed outlier: 3.568A pdb=" N HIS G 19 " --> pdb=" O SER G 15 " (cutoff:3.500A) Processing helix chain 'G' and resid 28 through 34 Processing helix chain 'M' and resid 18 through 34 removed outlier: 3.522A pdb=" N ILE M 22 " --> pdb=" O ASP M 18 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ASP M 29 " --> pdb=" O GLU M 25 " (cutoff:3.500A) Processing helix chain 'M' and resid 44 through 58 removed outlier: 3.529A pdb=" N TYR M 56 " --> pdb=" O GLN M 52 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N GLU M 58 " --> pdb=" O ALA M 54 " (cutoff:3.500A) Processing helix chain 'M' and resid 58 through 71 removed outlier: 3.547A pdb=" N ALA M 63 " --> pdb=" O LEU M 59 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N ALA M 71 " --> pdb=" O ASP M 67 " (cutoff:3.500A) Processing helix chain 'M' and resid 81 through 87 removed outlier: 3.599A pdb=" N ILE M 85 " --> pdb=" O ASP M 81 " (cutoff:3.500A) Processing helix chain 'M' and resid 88 through 90 No H-bonds generated for 'chain 'M' and resid 88 through 90' Processing helix chain 'M' and resid 116 through 123 Processing helix chain 'M' and resid 124 through 128 removed outlier: 3.718A pdb=" N LEU M 128 " --> pdb=" O PHE M 125 " (cutoff:3.500A) Processing helix chain 'M' and resid 135 through 142 removed outlier: 3.585A pdb=" N ALA M 141 " --> pdb=" O TYR M 137 " (cutoff:3.500A) Processing helix chain 'M' and resid 175 through 180 Processing helix chain 'M' and resid 180 through 186 removed outlier: 3.642A pdb=" N LEU M 184 " --> pdb=" O GLN M 180 " (cutoff:3.500A) Processing helix chain 'M' and resid 221 through 228 removed outlier: 3.901A pdb=" N ILE M 225 " --> pdb=" O GLU M 221 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ARG M 226 " --> pdb=" O ALA M 222 " (cutoff:3.500A) Processing helix chain 'M' and resid 236 through 240 Processing helix chain 'M' and resid 250 through 255 removed outlier: 3.624A pdb=" N THR M 255 " --> pdb=" O ALA M 251 " (cutoff:3.500A) Processing helix chain '0' and resid 11 through 18 Processing helix chain '0' and resid 29 through 33 removed outlier: 3.782A pdb=" N HIS 0 33 " --> pdb=" O ARG 0 30 " (cutoff:3.500A) Processing helix chain '0' and resid 42 through 50 removed outlier: 3.990A pdb=" N LEU 0 46 " --> pdb=" O LEU 0 42 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N TRP 0 48 " --> pdb=" O PRO 0 44 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N THR 0 49 " --> pdb=" O TYR 0 45 " (cutoff:3.500A) Processing helix chain '0' and resid 60 through 70 removed outlier: 3.997A pdb=" N ASN 0 66 " --> pdb=" O GLU 0 62 " (cutoff:3.500A) removed outlier: 4.226A pdb=" N ALA 0 67 " --> pdb=" O ALA 0 63 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N VAL 0 68 " --> pdb=" O LYS 0 64 " (cutoff:3.500A) Processing helix chain '0' and resid 70 through 77 removed outlier: 3.582A pdb=" N HIS 0 75 " --> pdb=" O SER 0 71 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N ARG 0 77 " --> pdb=" O VAL 0 73 " (cutoff:3.500A) Processing helix chain '0' and resid 80 through 88 removed outlier: 3.788A pdb=" N LEU 0 84 " --> pdb=" O THR 0 80 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N VAL 0 88 " --> pdb=" O LEU 0 84 " (cutoff:3.500A) Processing helix chain '0' and resid 99 through 103 removed outlier: 3.785A pdb=" N GLN 0 102 " --> pdb=" O GLU 0 99 " (cutoff:3.500A) Processing helix chain '0' and resid 130 through 135 removed outlier: 3.710A pdb=" N LEU 0 135 " --> pdb=" O LEU 0 131 " (cutoff:3.500A) Processing helix chain 'B' and resid 14 through 26 removed outlier: 3.572A pdb=" N LEU B 18 " --> pdb=" O GLY B 14 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N VAL B 22 " --> pdb=" O LEU B 18 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N ASP B 24 " --> pdb=" O GLN B 20 " (cutoff:3.500A) Processing helix chain 'B' and resid 41 through 45 removed outlier: 4.252A pdb=" N ARG B 44 " --> pdb=" O SER B 41 " (cutoff:3.500A) Processing helix chain 'B' and resid 52 through 71 removed outlier: 3.631A pdb=" N SER B 57 " --> pdb=" O GLU B 53 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ALA B 61 " --> pdb=" O SER B 57 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N TRP B 70 " --> pdb=" O SER B 66 " (cutoff:3.500A) Processing helix chain '1' and resid 11 through 18 Processing helix chain '1' and resid 29 through 33 removed outlier: 3.781A pdb=" N HIS 1 33 " --> pdb=" O ARG 1 30 " (cutoff:3.500A) Processing helix chain '1' and resid 42 through 50 removed outlier: 3.990A pdb=" N LEU 1 46 " --> pdb=" O LEU 1 42 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N TRP 1 48 " --> pdb=" O PRO 1 44 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N THR 1 49 " --> pdb=" O TYR 1 45 " (cutoff:3.500A) Processing helix chain '1' and resid 60 through 70 removed outlier: 3.999A pdb=" N ASN 1 66 " --> pdb=" O GLU 1 62 " (cutoff:3.500A) removed outlier: 4.226A pdb=" N ALA 1 67 " --> pdb=" O ALA 1 63 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N VAL 1 68 " --> pdb=" O LYS 1 64 " (cutoff:3.500A) Processing helix chain '1' and resid 70 through 77 removed outlier: 3.582A pdb=" N HIS 1 75 " --> pdb=" O SER 1 71 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ARG 1 77 " --> pdb=" O VAL 1 73 " (cutoff:3.500A) Processing helix chain '1' and resid 80 through 88 removed outlier: 3.789A pdb=" N LEU 1 84 " --> pdb=" O THR 1 80 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N VAL 1 88 " --> pdb=" O LEU 1 84 " (cutoff:3.500A) Processing helix chain '1' and resid 99 through 103 removed outlier: 3.786A pdb=" N GLN 1 102 " --> pdb=" O GLU 1 99 " (cutoff:3.500A) Processing helix chain '1' and resid 130 through 135 removed outlier: 3.710A pdb=" N LEU 1 135 " --> pdb=" O LEU 1 131 " (cutoff:3.500A) Processing helix chain '5' and resid 11 through 18 Processing helix chain '5' and resid 29 through 33 removed outlier: 3.782A pdb=" N HIS 5 33 " --> pdb=" O ARG 5 30 " (cutoff:3.500A) Processing helix chain '5' and resid 42 through 50 removed outlier: 3.989A pdb=" N LEU 5 46 " --> pdb=" O LEU 5 42 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N TRP 5 48 " --> pdb=" O PRO 5 44 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N THR 5 49 " --> pdb=" O TYR 5 45 " (cutoff:3.500A) Processing helix chain '5' and resid 60 through 70 removed outlier: 3.998A pdb=" N ASN 5 66 " --> pdb=" O GLU 5 62 " (cutoff:3.500A) removed outlier: 4.226A pdb=" N ALA 5 67 " --> pdb=" O ALA 5 63 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N VAL 5 68 " --> pdb=" O LYS 5 64 " (cutoff:3.500A) Processing helix chain '5' and resid 70 through 77 removed outlier: 3.581A pdb=" N HIS 5 75 " --> pdb=" O SER 5 71 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ARG 5 77 " --> pdb=" O VAL 5 73 " (cutoff:3.500A) Processing helix chain '5' and resid 80 through 88 removed outlier: 3.788A pdb=" N LEU 5 84 " --> pdb=" O THR 5 80 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N VAL 5 88 " --> pdb=" O LEU 5 84 " (cutoff:3.500A) Processing helix chain '5' and resid 99 through 103 removed outlier: 3.786A pdb=" N GLN 5 102 " --> pdb=" O GLU 5 99 " (cutoff:3.500A) Processing helix chain '5' and resid 130 through 135 removed outlier: 3.710A pdb=" N LEU 5 135 " --> pdb=" O LEU 5 131 " (cutoff:3.500A) Processing helix chain '4' and resid 11 through 18 Processing helix chain '4' and resid 29 through 33 removed outlier: 3.782A pdb=" N HIS 4 33 " --> pdb=" O ARG 4 30 " (cutoff:3.500A) Processing helix chain '4' and resid 42 through 50 removed outlier: 3.989A pdb=" N LEU 4 46 " --> pdb=" O LEU 4 42 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N TRP 4 48 " --> pdb=" O PRO 4 44 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N THR 4 49 " --> pdb=" O TYR 4 45 " (cutoff:3.500A) Processing helix chain '4' and resid 60 through 70 removed outlier: 3.997A pdb=" N ASN 4 66 " --> pdb=" O GLU 4 62 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N ALA 4 67 " --> pdb=" O ALA 4 63 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N VAL 4 68 " --> pdb=" O LYS 4 64 " (cutoff:3.500A) Processing helix chain '4' and resid 70 through 77 removed outlier: 3.581A pdb=" N HIS 4 75 " --> pdb=" O SER 4 71 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ARG 4 77 " --> pdb=" O VAL 4 73 " (cutoff:3.500A) Processing helix chain '4' and resid 80 through 88 removed outlier: 3.789A pdb=" N LEU 4 84 " --> pdb=" O THR 4 80 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N VAL 4 88 " --> pdb=" O LEU 4 84 " (cutoff:3.500A) Processing helix chain '4' and resid 99 through 103 removed outlier: 3.785A pdb=" N GLN 4 102 " --> pdb=" O GLU 4 99 " (cutoff:3.500A) Processing helix chain '4' and resid 130 through 135 removed outlier: 3.710A pdb=" N LEU 4 135 " --> pdb=" O LEU 4 131 " (cutoff:3.500A) Processing helix chain '3' and resid 11 through 18 Processing helix chain '3' and resid 29 through 33 removed outlier: 3.782A pdb=" N HIS 3 33 " --> pdb=" O ARG 3 30 " (cutoff:3.500A) Processing helix chain '3' and resid 42 through 50 removed outlier: 3.991A pdb=" N LEU 3 46 " --> pdb=" O LEU 3 42 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N TRP 3 48 " --> pdb=" O PRO 3 44 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N THR 3 49 " --> pdb=" O TYR 3 45 " (cutoff:3.500A) Processing helix chain '3' and resid 60 through 70 removed outlier: 3.998A pdb=" N ASN 3 66 " --> pdb=" O GLU 3 62 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N ALA 3 67 " --> pdb=" O ALA 3 63 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N VAL 3 68 " --> pdb=" O LYS 3 64 " (cutoff:3.500A) Processing helix chain '3' and resid 70 through 77 removed outlier: 3.582A pdb=" N HIS 3 75 " --> pdb=" O SER 3 71 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ARG 3 77 " --> pdb=" O VAL 3 73 " (cutoff:3.500A) Processing helix chain '3' and resid 80 through 88 removed outlier: 3.789A pdb=" N LEU 3 84 " --> pdb=" O THR 3 80 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N VAL 3 88 " --> pdb=" O LEU 3 84 " (cutoff:3.500A) Processing helix chain '3' and resid 99 through 103 removed outlier: 3.785A pdb=" N GLN 3 102 " --> pdb=" O GLU 3 99 " (cutoff:3.500A) Processing helix chain '3' and resid 130 through 135 removed outlier: 3.710A pdb=" N LEU 3 135 " --> pdb=" O LEU 3 131 " (cutoff:3.500A) Processing helix chain '2' and resid 11 through 18 Processing helix chain '2' and resid 29 through 33 removed outlier: 3.782A pdb=" N HIS 2 33 " --> pdb=" O ARG 2 30 " (cutoff:3.500A) Processing helix chain '2' and resid 42 through 50 removed outlier: 3.990A pdb=" N LEU 2 46 " --> pdb=" O LEU 2 42 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N TRP 2 48 " --> pdb=" O PRO 2 44 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N THR 2 49 " --> pdb=" O TYR 2 45 " (cutoff:3.500A) Processing helix chain '2' and resid 60 through 70 removed outlier: 3.998A pdb=" N ASN 2 66 " --> pdb=" O GLU 2 62 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ALA 2 67 " --> pdb=" O ALA 2 63 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N VAL 2 68 " --> pdb=" O LYS 2 64 " (cutoff:3.500A) Processing helix chain '2' and resid 70 through 77 removed outlier: 3.582A pdb=" N HIS 2 75 " --> pdb=" O SER 2 71 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ARG 2 77 " --> pdb=" O VAL 2 73 " (cutoff:3.500A) Processing helix chain '2' and resid 80 through 88 removed outlier: 3.788A pdb=" N LEU 2 84 " --> pdb=" O THR 2 80 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N VAL 2 88 " --> pdb=" O LEU 2 84 " (cutoff:3.500A) Processing helix chain '2' and resid 99 through 103 removed outlier: 3.785A pdb=" N GLN 2 102 " --> pdb=" O GLU 2 99 " (cutoff:3.500A) Processing helix chain '2' and resid 130 through 135 removed outlier: 3.709A pdb=" N LEU 2 135 " --> pdb=" O LEU 2 131 " (cutoff:3.500A) Processing helix chain 'b' and resid 51 through 60 Processing helix chain 'b' and resid 65 through 74 Processing helix chain 'b' and resid 90 through 100 removed outlier: 3.517A pdb=" N ALA b 95 " --> pdb=" O PRO b 91 " (cutoff:3.500A) Processing helix chain 'b' and resid 110 through 115 Processing helix chain 'b' and resid 116 through 122 Processing helix chain 'b' and resid 136 through 150 removed outlier: 3.606A pdb=" N GLY b 145 " --> pdb=" O THR b 141 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N GLU b 148 " --> pdb=" O ASP b 144 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N LYS b 149 " --> pdb=" O GLY b 145 " (cutoff:3.500A) Processing helix chain 'b' and resid 162 through 171 Processing helix chain 'b' and resid 201 through 209 removed outlier: 3.501A pdb=" N LEU b 207 " --> pdb=" O TYR b 203 " (cutoff:3.500A) Processing helix chain 'b' and resid 210 through 215 Processing helix chain 'b' and resid 247 through 252 Processing helix chain 'b' and resid 280 through 298 removed outlier: 3.695A pdb=" N ASP b 292 " --> pdb=" O ASP b 288 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ILE b 294 " --> pdb=" O VAL b 290 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N LEU b 295 " --> pdb=" O MET b 291 " (cutoff:3.500A) Processing helix chain 'b' and resid 307 through 327 removed outlier: 3.516A pdb=" N LYS b 312 " --> pdb=" O LYS b 308 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ASP b 313 " --> pdb=" O THR b 309 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N GLY b 317 " --> pdb=" O ASP b 313 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N PHE b 321 " --> pdb=" O GLY b 317 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ASN b 327 " --> pdb=" O ARG b 323 " (cutoff:3.500A) Processing helix chain 'b' and resid 344 through 349 Processing helix chain 'b' and resid 376 through 382 removed outlier: 4.106A pdb=" N THR b 380 " --> pdb=" O GLN b 377 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N VAL b 382 " --> pdb=" O LEU b 379 " (cutoff:3.500A) Processing helix chain 'f' and resid 51 through 60 Processing helix chain 'f' and resid 65 through 74 Processing helix chain 'f' and resid 90 through 100 removed outlier: 3.517A pdb=" N ALA f 95 " --> pdb=" O PRO f 91 " (cutoff:3.500A) Processing helix chain 'f' and resid 110 through 115 Processing helix chain 'f' and resid 116 through 122 Processing helix chain 'f' and resid 136 through 150 removed outlier: 3.605A pdb=" N GLY f 145 " --> pdb=" O THR f 141 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N GLU f 148 " --> pdb=" O ASP f 144 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N LYS f 149 " --> pdb=" O GLY f 145 " (cutoff:3.500A) Processing helix chain 'f' and resid 162 through 171 Processing helix chain 'f' and resid 201 through 209 removed outlier: 3.500A pdb=" N LEU f 207 " --> pdb=" O TYR f 203 " (cutoff:3.500A) Processing helix chain 'f' and resid 210 through 215 Processing helix chain 'f' and resid 247 through 252 Processing helix chain 'f' and resid 280 through 298 removed outlier: 3.696A pdb=" N ASP f 292 " --> pdb=" O ASP f 288 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N ILE f 294 " --> pdb=" O VAL f 290 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N LEU f 295 " --> pdb=" O MET f 291 " (cutoff:3.500A) Processing helix chain 'f' and resid 307 through 327 removed outlier: 3.517A pdb=" N LYS f 312 " --> pdb=" O LYS f 308 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ASP f 313 " --> pdb=" O THR f 309 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N GLY f 317 " --> pdb=" O ASP f 313 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N PHE f 321 " --> pdb=" O GLY f 317 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ASN f 327 " --> pdb=" O ARG f 323 " (cutoff:3.500A) Processing helix chain 'f' and resid 344 through 349 Processing helix chain 'f' and resid 376 through 382 removed outlier: 4.106A pdb=" N THR f 380 " --> pdb=" O GLN f 377 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N VAL f 382 " --> pdb=" O LEU f 379 " (cutoff:3.500A) Processing helix chain 'e' and resid 51 through 60 Processing helix chain 'e' and resid 65 through 74 Processing helix chain 'e' and resid 90 through 100 removed outlier: 3.517A pdb=" N ALA e 95 " --> pdb=" O PRO e 91 " (cutoff:3.500A) Processing helix chain 'e' and resid 110 through 115 Processing helix chain 'e' and resid 116 through 122 Processing helix chain 'e' and resid 136 through 150 removed outlier: 3.605A pdb=" N GLY e 145 " --> pdb=" O THR e 141 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N GLU e 148 " --> pdb=" O ASP e 144 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N LYS e 149 " --> pdb=" O GLY e 145 " (cutoff:3.500A) Processing helix chain 'e' and resid 162 through 171 Processing helix chain 'e' and resid 201 through 209 removed outlier: 3.500A pdb=" N LEU e 207 " --> pdb=" O TYR e 203 " (cutoff:3.500A) Processing helix chain 'e' and resid 210 through 215 Processing helix chain 'e' and resid 247 through 252 Processing helix chain 'e' and resid 280 through 298 removed outlier: 3.695A pdb=" N ASP e 292 " --> pdb=" O ASP e 288 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ILE e 294 " --> pdb=" O VAL e 290 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N LEU e 295 " --> pdb=" O MET e 291 " (cutoff:3.500A) Processing helix chain 'e' and resid 307 through 327 removed outlier: 3.515A pdb=" N LYS e 312 " --> pdb=" O LYS e 308 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ASP e 313 " --> pdb=" O THR e 309 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N GLY e 317 " --> pdb=" O ASP e 313 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N PHE e 321 " --> pdb=" O GLY e 317 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ASN e 327 " --> pdb=" O ARG e 323 " (cutoff:3.500A) Processing helix chain 'e' and resid 344 through 349 Processing helix chain 'e' and resid 376 through 382 removed outlier: 4.106A pdb=" N THR e 380 " --> pdb=" O GLN e 377 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N VAL e 382 " --> pdb=" O LEU e 379 " (cutoff:3.500A) Processing helix chain 'd' and resid 51 through 60 Processing helix chain 'd' and resid 65 through 74 Processing helix chain 'd' and resid 90 through 100 removed outlier: 3.518A pdb=" N ALA d 95 " --> pdb=" O PRO d 91 " (cutoff:3.500A) Processing helix chain 'd' and resid 110 through 115 Processing helix chain 'd' and resid 116 through 122 Processing helix chain 'd' and resid 136 through 150 removed outlier: 3.605A pdb=" N GLY d 145 " --> pdb=" O THR d 141 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N GLU d 148 " --> pdb=" O ASP d 144 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N LYS d 149 " --> pdb=" O GLY d 145 " (cutoff:3.500A) Processing helix chain 'd' and resid 162 through 171 Processing helix chain 'd' and resid 201 through 209 removed outlier: 3.500A pdb=" N LEU d 207 " --> pdb=" O TYR d 203 " (cutoff:3.500A) Processing helix chain 'd' and resid 210 through 215 Processing helix chain 'd' and resid 247 through 252 Processing helix chain 'd' and resid 280 through 298 removed outlier: 3.696A pdb=" N ASP d 292 " --> pdb=" O ASP d 288 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N ILE d 294 " --> pdb=" O VAL d 290 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N LEU d 295 " --> pdb=" O MET d 291 " (cutoff:3.500A) Processing helix chain 'd' and resid 307 through 327 removed outlier: 3.516A pdb=" N LYS d 312 " --> pdb=" O LYS d 308 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ASP d 313 " --> pdb=" O THR d 309 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N GLY d 317 " --> pdb=" O ASP d 313 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N PHE d 321 " --> pdb=" O GLY d 317 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ASN d 327 " --> pdb=" O ARG d 323 " (cutoff:3.500A) Processing helix chain 'd' and resid 344 through 349 Processing helix chain 'd' and resid 376 through 382 removed outlier: 4.106A pdb=" N THR d 380 " --> pdb=" O GLN d 377 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N VAL d 382 " --> pdb=" O LEU d 379 " (cutoff:3.500A) Processing helix chain 'c' and resid 51 through 60 Processing helix chain 'c' and resid 65 through 74 Processing helix chain 'c' and resid 90 through 100 removed outlier: 3.517A pdb=" N ALA c 95 " --> pdb=" O PRO c 91 " (cutoff:3.500A) Processing helix chain 'c' and resid 110 through 115 Processing helix chain 'c' and resid 116 through 122 Processing helix chain 'c' and resid 136 through 150 removed outlier: 3.606A pdb=" N GLY c 145 " --> pdb=" O THR c 141 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N GLU c 148 " --> pdb=" O ASP c 144 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N LYS c 149 " --> pdb=" O GLY c 145 " (cutoff:3.500A) Processing helix chain 'c' and resid 162 through 171 Processing helix chain 'c' and resid 201 through 209 removed outlier: 3.501A pdb=" N LEU c 207 " --> pdb=" O TYR c 203 " (cutoff:3.500A) Processing helix chain 'c' and resid 210 through 215 Processing helix chain 'c' and resid 247 through 252 Processing helix chain 'c' and resid 280 through 298 removed outlier: 3.695A pdb=" N ASP c 292 " --> pdb=" O ASP c 288 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N ILE c 294 " --> pdb=" O VAL c 290 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N LEU c 295 " --> pdb=" O MET c 291 " (cutoff:3.500A) Processing helix chain 'c' and resid 307 through 327 removed outlier: 3.515A pdb=" N LYS c 312 " --> pdb=" O LYS c 308 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ASP c 313 " --> pdb=" O THR c 309 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N GLY c 317 " --> pdb=" O ASP c 313 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N PHE c 321 " --> pdb=" O GLY c 317 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ASN c 327 " --> pdb=" O ARG c 323 " (cutoff:3.500A) Processing helix chain 'c' and resid 344 through 349 Processing helix chain 'c' and resid 376 through 382 removed outlier: 4.106A pdb=" N THR c 380 " --> pdb=" O GLN c 377 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N VAL c 382 " --> pdb=" O LEU c 379 " (cutoff:3.500A) Processing helix chain 'A' and resid 14 through 26 removed outlier: 3.571A pdb=" N LEU A 18 " --> pdb=" O GLY A 14 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N VAL A 22 " --> pdb=" O LEU A 18 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N ASP A 24 " --> pdb=" O GLN A 20 " (cutoff:3.500A) Processing helix chain 'A' and resid 41 through 45 removed outlier: 4.252A pdb=" N ARG A 44 " --> pdb=" O SER A 41 " (cutoff:3.500A) Processing helix chain 'A' and resid 52 through 71 removed outlier: 3.630A pdb=" N SER A 57 " --> pdb=" O GLU A 53 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ALA A 61 " --> pdb=" O SER A 57 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N TRP A 70 " --> pdb=" O SER A 66 " (cutoff:3.500A) Processing helix chain 'F' and resid 14 through 26 removed outlier: 3.571A pdb=" N LEU F 18 " --> pdb=" O GLY F 14 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N VAL F 22 " --> pdb=" O LEU F 18 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N ASP F 24 " --> pdb=" O GLN F 20 " (cutoff:3.500A) Processing helix chain 'F' and resid 41 through 45 removed outlier: 4.253A pdb=" N ARG F 44 " --> pdb=" O SER F 41 " (cutoff:3.500A) Processing helix chain 'F' and resid 52 through 71 removed outlier: 3.630A pdb=" N SER F 57 " --> pdb=" O GLU F 53 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ALA F 61 " --> pdb=" O SER F 57 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N TRP F 70 " --> pdb=" O SER F 66 " (cutoff:3.500A) Processing helix chain 'E' and resid 14 through 26 removed outlier: 3.572A pdb=" N LEU E 18 " --> pdb=" O GLY E 14 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N VAL E 22 " --> pdb=" O LEU E 18 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N ASP E 24 " --> pdb=" O GLN E 20 " (cutoff:3.500A) Processing helix chain 'E' and resid 41 through 45 removed outlier: 4.253A pdb=" N ARG E 44 " --> pdb=" O SER E 41 " (cutoff:3.500A) Processing helix chain 'E' and resid 52 through 71 removed outlier: 3.631A pdb=" N SER E 57 " --> pdb=" O GLU E 53 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ALA E 61 " --> pdb=" O SER E 57 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N TRP E 70 " --> pdb=" O SER E 66 " (cutoff:3.500A) Processing helix chain 'D' and resid 14 through 26 removed outlier: 3.571A pdb=" N LEU D 18 " --> pdb=" O GLY D 14 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N VAL D 22 " --> pdb=" O LEU D 18 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N ASP D 24 " --> pdb=" O GLN D 20 " (cutoff:3.500A) Processing helix chain 'D' and resid 41 through 45 removed outlier: 4.253A pdb=" N ARG D 44 " --> pdb=" O SER D 41 " (cutoff:3.500A) Processing helix chain 'D' and resid 52 through 71 removed outlier: 3.631A pdb=" N SER D 57 " --> pdb=" O GLU D 53 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ALA D 61 " --> pdb=" O SER D 57 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N TRP D 70 " --> pdb=" O SER D 66 " (cutoff:3.500A) Processing helix chain 'C' and resid 14 through 26 removed outlier: 3.572A pdb=" N LEU C 18 " --> pdb=" O GLY C 14 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N VAL C 22 " --> pdb=" O LEU C 18 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N ASP C 24 " --> pdb=" O GLN C 20 " (cutoff:3.500A) Processing helix chain 'C' and resid 41 through 45 removed outlier: 4.253A pdb=" N ARG C 44 " --> pdb=" O SER C 41 " (cutoff:3.500A) Processing helix chain 'C' and resid 52 through 71 removed outlier: 3.630A pdb=" N SER C 57 " --> pdb=" O GLU C 53 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ALA C 61 " --> pdb=" O SER C 57 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N TRP C 70 " --> pdb=" O SER C 66 " (cutoff:3.500A) Processing helix chain 'N' and resid 18 through 34 removed outlier: 3.523A pdb=" N ILE N 22 " --> pdb=" O ASP N 18 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ASP N 29 " --> pdb=" O GLU N 25 " (cutoff:3.500A) Processing helix chain 'N' and resid 44 through 58 removed outlier: 3.530A pdb=" N TYR N 56 " --> pdb=" O GLN N 52 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N GLU N 58 " --> pdb=" O ALA N 54 " (cutoff:3.500A) Processing helix chain 'N' and resid 58 through 71 removed outlier: 3.546A pdb=" N ALA N 63 " --> pdb=" O LEU N 59 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N ALA N 71 " --> pdb=" O ASP N 67 " (cutoff:3.500A) Processing helix chain 'N' and resid 81 through 87 removed outlier: 3.599A pdb=" N ILE N 85 " --> pdb=" O ASP N 81 " (cutoff:3.500A) Processing helix chain 'N' and resid 88 through 90 No H-bonds generated for 'chain 'N' and resid 88 through 90' Processing helix chain 'N' and resid 116 through 123 Processing helix chain 'N' and resid 124 through 128 removed outlier: 3.717A pdb=" N LEU N 128 " --> pdb=" O PHE N 125 " (cutoff:3.500A) Processing helix chain 'N' and resid 135 through 142 removed outlier: 3.586A pdb=" N ALA N 141 " --> pdb=" O TYR N 137 " (cutoff:3.500A) Processing helix chain 'N' and resid 175 through 180 Processing helix chain 'N' and resid 180 through 186 removed outlier: 3.642A pdb=" N LEU N 184 " --> pdb=" O GLN N 180 " (cutoff:3.500A) Processing helix chain 'N' and resid 221 through 228 removed outlier: 3.900A pdb=" N ILE N 225 " --> pdb=" O GLU N 221 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N ARG N 226 " --> pdb=" O ALA N 222 " (cutoff:3.500A) Processing helix chain 'N' and resid 236 through 240 Processing helix chain 'N' and resid 250 through 255 removed outlier: 3.625A pdb=" N THR N 255 " --> pdb=" O ALA N 251 " (cutoff:3.500A) Processing helix chain 'R' and resid 18 through 34 removed outlier: 3.524A pdb=" N ILE R 22 " --> pdb=" O ASP R 18 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ASP R 29 " --> pdb=" O GLU R 25 " (cutoff:3.500A) Processing helix chain 'R' and resid 44 through 58 removed outlier: 3.529A pdb=" N TYR R 56 " --> pdb=" O GLN R 52 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N GLU R 58 " --> pdb=" O ALA R 54 " (cutoff:3.500A) Processing helix chain 'R' and resid 58 through 71 removed outlier: 3.547A pdb=" N ALA R 63 " --> pdb=" O LEU R 59 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N ALA R 71 " --> pdb=" O ASP R 67 " (cutoff:3.500A) Processing helix chain 'R' and resid 81 through 87 removed outlier: 3.599A pdb=" N ILE R 85 " --> pdb=" O ASP R 81 " (cutoff:3.500A) Processing helix chain 'R' and resid 88 through 90 No H-bonds generated for 'chain 'R' and resid 88 through 90' Processing helix chain 'R' and resid 116 through 123 Processing helix chain 'R' and resid 124 through 128 removed outlier: 3.719A pdb=" N LEU R 128 " --> pdb=" O PHE R 125 " (cutoff:3.500A) Processing helix chain 'R' and resid 135 through 142 removed outlier: 3.586A pdb=" N ALA R 141 " --> pdb=" O TYR R 137 " (cutoff:3.500A) Processing helix chain 'R' and resid 175 through 180 Processing helix chain 'R' and resid 180 through 186 removed outlier: 3.642A pdb=" N LEU R 184 " --> pdb=" O GLN R 180 " (cutoff:3.500A) Processing helix chain 'R' and resid 221 through 228 removed outlier: 3.901A pdb=" N ILE R 225 " --> pdb=" O GLU R 221 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N ARG R 226 " --> pdb=" O ALA R 222 " (cutoff:3.500A) Processing helix chain 'R' and resid 236 through 240 Processing helix chain 'R' and resid 250 through 255 removed outlier: 3.624A pdb=" N THR R 255 " --> pdb=" O ALA R 251 " (cutoff:3.500A) Processing helix chain 'Q' and resid 18 through 34 removed outlier: 3.523A pdb=" N ILE Q 22 " --> pdb=" O ASP Q 18 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ASP Q 29 " --> pdb=" O GLU Q 25 " (cutoff:3.500A) Processing helix chain 'Q' and resid 44 through 58 removed outlier: 3.530A pdb=" N TYR Q 56 " --> pdb=" O GLN Q 52 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N GLU Q 58 " --> pdb=" O ALA Q 54 " (cutoff:3.500A) Processing helix chain 'Q' and resid 58 through 71 removed outlier: 3.546A pdb=" N ALA Q 63 " --> pdb=" O LEU Q 59 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N ALA Q 71 " --> pdb=" O ASP Q 67 " (cutoff:3.500A) Processing helix chain 'Q' and resid 81 through 87 removed outlier: 3.599A pdb=" N ILE Q 85 " --> pdb=" O ASP Q 81 " (cutoff:3.500A) Processing helix chain 'Q' and resid 88 through 90 No H-bonds generated for 'chain 'Q' and resid 88 through 90' Processing helix chain 'Q' and resid 116 through 123 Processing helix chain 'Q' and resid 124 through 128 removed outlier: 3.718A pdb=" N LEU Q 128 " --> pdb=" O PHE Q 125 " (cutoff:3.500A) Processing helix chain 'Q' and resid 135 through 142 removed outlier: 3.586A pdb=" N ALA Q 141 " --> pdb=" O TYR Q 137 " (cutoff:3.500A) Processing helix chain 'Q' and resid 175 through 180 Processing helix chain 'Q' and resid 180 through 186 removed outlier: 3.643A pdb=" N LEU Q 184 " --> pdb=" O GLN Q 180 " (cutoff:3.500A) Processing helix chain 'Q' and resid 221 through 228 removed outlier: 3.901A pdb=" N ILE Q 225 " --> pdb=" O GLU Q 221 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ARG Q 226 " --> pdb=" O ALA Q 222 " (cutoff:3.500A) Processing helix chain 'Q' and resid 236 through 240 Processing helix chain 'Q' and resid 250 through 255 removed outlier: 3.624A pdb=" N THR Q 255 " --> pdb=" O ALA Q 251 " (cutoff:3.500A) Processing helix chain 'P' and resid 18 through 34 removed outlier: 3.523A pdb=" N ILE P 22 " --> pdb=" O ASP P 18 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ASP P 29 " --> pdb=" O GLU P 25 " (cutoff:3.500A) Processing helix chain 'P' and resid 44 through 58 removed outlier: 3.529A pdb=" N TYR P 56 " --> pdb=" O GLN P 52 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N GLU P 58 " --> pdb=" O ALA P 54 " (cutoff:3.500A) Processing helix chain 'P' and resid 58 through 71 removed outlier: 3.547A pdb=" N ALA P 63 " --> pdb=" O LEU P 59 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N ALA P 71 " --> pdb=" O ASP P 67 " (cutoff:3.500A) Processing helix chain 'P' and resid 81 through 87 removed outlier: 3.599A pdb=" N ILE P 85 " --> pdb=" O ASP P 81 " (cutoff:3.500A) Processing helix chain 'P' and resid 88 through 90 No H-bonds generated for 'chain 'P' and resid 88 through 90' Processing helix chain 'P' and resid 116 through 123 Processing helix chain 'P' and resid 124 through 128 removed outlier: 3.718A pdb=" N LEU P 128 " --> pdb=" O PHE P 125 " (cutoff:3.500A) Processing helix chain 'P' and resid 135 through 142 removed outlier: 3.586A pdb=" N ALA P 141 " --> pdb=" O TYR P 137 " (cutoff:3.500A) Processing helix chain 'P' and resid 175 through 180 Processing helix chain 'P' and resid 180 through 186 removed outlier: 3.643A pdb=" N LEU P 184 " --> pdb=" O GLN P 180 " (cutoff:3.500A) Processing helix chain 'P' and resid 221 through 228 removed outlier: 3.901A pdb=" N ILE P 225 " --> pdb=" O GLU P 221 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ARG P 226 " --> pdb=" O ALA P 222 " (cutoff:3.500A) Processing helix chain 'P' and resid 236 through 240 Processing helix chain 'P' and resid 250 through 255 removed outlier: 3.624A pdb=" N THR P 255 " --> pdb=" O ALA P 251 " (cutoff:3.500A) Processing helix chain 'O' and resid 18 through 34 removed outlier: 3.522A pdb=" N ILE O 22 " --> pdb=" O ASP O 18 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ASP O 29 " --> pdb=" O GLU O 25 " (cutoff:3.500A) Processing helix chain 'O' and resid 44 through 58 removed outlier: 3.529A pdb=" N TYR O 56 " --> pdb=" O GLN O 52 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU O 58 " --> pdb=" O ALA O 54 " (cutoff:3.500A) Processing helix chain 'O' and resid 58 through 71 removed outlier: 3.546A pdb=" N ALA O 63 " --> pdb=" O LEU O 59 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N ALA O 71 " --> pdb=" O ASP O 67 " (cutoff:3.500A) Processing helix chain 'O' and resid 81 through 87 removed outlier: 3.599A pdb=" N ILE O 85 " --> pdb=" O ASP O 81 " (cutoff:3.500A) Processing helix chain 'O' and resid 88 through 90 No H-bonds generated for 'chain 'O' and resid 88 through 90' Processing helix chain 'O' and resid 116 through 123 Processing helix chain 'O' and resid 124 through 128 removed outlier: 3.718A pdb=" N LEU O 128 " --> pdb=" O PHE O 125 " (cutoff:3.500A) Processing helix chain 'O' and resid 135 through 142 removed outlier: 3.585A pdb=" N ALA O 141 " --> pdb=" O TYR O 137 " (cutoff:3.500A) Processing helix chain 'O' and resid 175 through 180 Processing helix chain 'O' and resid 180 through 186 removed outlier: 3.642A pdb=" N LEU O 184 " --> pdb=" O GLN O 180 " (cutoff:3.500A) Processing helix chain 'O' and resid 221 through 228 removed outlier: 3.900A pdb=" N ILE O 225 " --> pdb=" O GLU O 221 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N ARG O 226 " --> pdb=" O ALA O 222 " (cutoff:3.500A) Processing helix chain 'O' and resid 236 through 240 Processing helix chain 'O' and resid 250 through 255 removed outlier: 3.624A pdb=" N THR O 255 " --> pdb=" O ALA O 251 " (cutoff:3.500A) Processing helix chain 'H' and resid 12 through 22 removed outlier: 3.568A pdb=" N HIS H 19 " --> pdb=" O SER H 15 " (cutoff:3.500A) Processing helix chain 'H' and resid 28 through 34 Processing helix chain 'L' and resid 12 through 22 removed outlier: 3.569A pdb=" N HIS L 19 " --> pdb=" O SER L 15 " (cutoff:3.500A) Processing helix chain 'L' and resid 28 through 34 Processing helix chain 'K' and resid 12 through 22 removed outlier: 3.568A pdb=" N HIS K 19 " --> pdb=" O SER K 15 " (cutoff:3.500A) Processing helix chain 'K' and resid 28 through 34 Processing helix chain 'J' and resid 12 through 22 removed outlier: 3.568A pdb=" N HIS J 19 " --> pdb=" O SER J 15 " (cutoff:3.500A) Processing helix chain 'J' and resid 28 through 34 Processing helix chain 'I' and resid 12 through 22 removed outlier: 3.569A pdb=" N HIS I 19 " --> pdb=" O SER I 15 " (cutoff:3.500A) Processing helix chain 'I' and resid 28 through 34 Processing helix chain 'g' and resid 51 through 60 Processing helix chain 'g' and resid 65 through 74 removed outlier: 3.738A pdb=" N ASN g 74 " --> pdb=" O GLU g 70 " (cutoff:3.500A) Processing helix chain 'g' and resid 92 through 99 removed outlier: 3.945A pdb=" N SER g 96 " --> pdb=" O GLU g 92 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ALA g 97 " --> pdb=" O ALA g 93 " (cutoff:3.500A) Processing helix chain 'g' and resid 110 through 116 Processing helix chain 'g' and resid 117 through 122 Processing helix chain 'g' and resid 132 through 135 removed outlier: 3.733A pdb=" N ALA g 135 " --> pdb=" O GLY g 132 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 132 through 135' Processing helix chain 'g' and resid 136 through 150 removed outlier: 3.965A pdb=" N GLY g 145 " --> pdb=" O THR g 141 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N LEU g 146 " --> pdb=" O ALA g 142 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N GLU g 148 " --> pdb=" O ASP g 144 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N LYS g 149 " --> pdb=" O GLY g 145 " (cutoff:3.500A) Processing helix chain 'g' and resid 162 through 171 Processing helix chain 'g' and resid 201 through 215 removed outlier: 3.680A pdb=" N LEU g 207 " --> pdb=" O TYR g 203 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ASP g 212 " --> pdb=" O PHE g 208 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ALA g 213 " --> pdb=" O ALA g 209 " (cutoff:3.500A) Processing helix chain 'g' and resid 247 through 252 Processing helix chain 'g' and resid 280 through 298 removed outlier: 3.720A pdb=" N ILE g 294 " --> pdb=" O VAL g 290 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LEU g 295 " --> pdb=" O MET g 291 " (cutoff:3.500A) Processing helix chain 'g' and resid 299 through 302 removed outlier: 4.185A pdb=" N VAL g 302 " --> pdb=" O LYS g 299 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 299 through 302' Processing helix chain 'g' and resid 307 through 327 removed outlier: 4.004A pdb=" N ASP g 313 " --> pdb=" O THR g 309 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N GLY g 317 " --> pdb=" O ASP g 313 " (cutoff:3.500A) Processing helix chain 'g' and resid 344 through 349 Processing helix chain 'g' and resid 376 through 382 removed outlier: 4.096A pdb=" N THR g 380 " --> pdb=" O GLN g 377 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N VAL g 382 " --> pdb=" O LEU g 379 " (cutoff:3.500A) Processing helix chain 'S' and resid 4 through 8 removed outlier: 3.612A pdb=" N GLN S 7 " --> pdb=" O ASP S 4 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N LEU S 8 " --> pdb=" O LEU S 5 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 4 through 8' Processing helix chain 'S' and resid 19 through 35 removed outlier: 4.282A pdb=" N GLU S 25 " --> pdb=" O THR S 21 " (cutoff:3.500A) removed outlier: 4.980A pdb=" N GLU S 32 " --> pdb=" O GLY S 28 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ALA S 33 " --> pdb=" O ASP S 29 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N ALA S 35 " --> pdb=" O ARG S 31 " (cutoff:3.500A) Processing helix chain 'S' and resid 56 through 71 Processing helix chain 'S' and resid 78 through 80 No H-bonds generated for 'chain 'S' and resid 78 through 80' Processing helix chain 'S' and resid 81 through 89 removed outlier: 3.697A pdb=" N ILE S 85 " --> pdb=" O ASP S 81 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N GLY S 88 " --> pdb=" O GLN S 84 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N PHE S 89 " --> pdb=" O ILE S 85 " (cutoff:3.500A) Processing helix chain 'S' and resid 116 through 123 removed outlier: 3.644A pdb=" N GLN S 122 " --> pdb=" O ARG S 118 " (cutoff:3.500A) Processing helix chain 'S' and resid 133 through 138 removed outlier: 4.315A pdb=" N ILE S 138 " --> pdb=" O ARG S 134 " (cutoff:3.500A) Processing helix chain 'S' and resid 139 through 142 removed outlier: 3.747A pdb=" N LEU S 142 " --> pdb=" O ALA S 139 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 139 through 142' Processing helix chain 'S' and resid 176 through 190 removed outlier: 4.357A pdb=" N GLN S 180 " --> pdb=" O GLU S 176 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N ALA S 181 " --> pdb=" O ALA S 177 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ARG S 183 " --> pdb=" O LEU S 179 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N ALA S 185 " --> pdb=" O ALA S 181 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ASN S 187 " --> pdb=" O ARG S 183 " (cutoff:3.500A) removed outlier: 4.704A pdb=" N ALA S 188 " --> pdb=" O LEU S 184 " (cutoff:3.500A) Processing helix chain 'S' and resid 219 through 222 removed outlier: 3.679A pdb=" N ALA S 222 " --> pdb=" O GLY S 219 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 219 through 222' Processing helix chain 'S' and resid 223 through 240 removed outlier: 3.736A pdb=" N ALA S 227 " --> pdb=" O GLU S 223 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N TYR S 236 " --> pdb=" O SER S 232 " (cutoff:3.500A) Processing helix chain 'S' and resid 250 through 257 removed outlier: 3.642A pdb=" N ALA S 254 " --> pdb=" O SER S 250 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N THR S 255 " --> pdb=" O ALA S 251 " (cutoff:3.500A) Processing helix chain 'h' and resid 51 through 60 Processing helix chain 'h' and resid 65 through 74 removed outlier: 3.737A pdb=" N ASN h 74 " --> pdb=" O GLU h 70 " (cutoff:3.500A) Processing helix chain 'h' and resid 92 through 99 removed outlier: 3.945A pdb=" N SER h 96 " --> pdb=" O GLU h 92 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA h 97 " --> pdb=" O ALA h 93 " (cutoff:3.500A) Processing helix chain 'h' and resid 110 through 116 Processing helix chain 'h' and resid 117 through 122 Processing helix chain 'h' and resid 132 through 135 removed outlier: 3.732A pdb=" N ALA h 135 " --> pdb=" O GLY h 132 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 132 through 135' Processing helix chain 'h' and resid 136 through 150 removed outlier: 3.965A pdb=" N GLY h 145 " --> pdb=" O THR h 141 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LEU h 146 " --> pdb=" O ALA h 142 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N GLU h 148 " --> pdb=" O ASP h 144 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N LYS h 149 " --> pdb=" O GLY h 145 " (cutoff:3.500A) Processing helix chain 'h' and resid 162 through 171 Processing helix chain 'h' and resid 201 through 215 removed outlier: 3.681A pdb=" N LEU h 207 " --> pdb=" O TYR h 203 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ASP h 212 " --> pdb=" O PHE h 208 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ALA h 213 " --> pdb=" O ALA h 209 " (cutoff:3.500A) Processing helix chain 'h' and resid 247 through 252 Processing helix chain 'h' and resid 280 through 298 removed outlier: 3.720A pdb=" N ILE h 294 " --> pdb=" O VAL h 290 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LEU h 295 " --> pdb=" O MET h 291 " (cutoff:3.500A) Processing helix chain 'h' and resid 299 through 302 removed outlier: 4.185A pdb=" N VAL h 302 " --> pdb=" O LYS h 299 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 299 through 302' Processing helix chain 'h' and resid 307 through 327 removed outlier: 4.004A pdb=" N ASP h 313 " --> pdb=" O THR h 309 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N GLY h 317 " --> pdb=" O ASP h 313 " (cutoff:3.500A) Processing helix chain 'h' and resid 344 through 349 Processing helix chain 'h' and resid 376 through 382 removed outlier: 4.096A pdb=" N THR h 380 " --> pdb=" O GLN h 377 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N VAL h 382 " --> pdb=" O LEU h 379 " (cutoff:3.500A) Processing helix chain 'l' and resid 51 through 60 Processing helix chain 'l' and resid 65 through 74 removed outlier: 3.737A pdb=" N ASN l 74 " --> pdb=" O GLU l 70 " (cutoff:3.500A) Processing helix chain 'l' and resid 92 through 99 removed outlier: 3.946A pdb=" N SER l 96 " --> pdb=" O GLU l 92 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA l 97 " --> pdb=" O ALA l 93 " (cutoff:3.500A) Processing helix chain 'l' and resid 110 through 116 Processing helix chain 'l' and resid 117 through 122 Processing helix chain 'l' and resid 132 through 135 removed outlier: 3.733A pdb=" N ALA l 135 " --> pdb=" O GLY l 132 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 132 through 135' Processing helix chain 'l' and resid 136 through 150 removed outlier: 3.965A pdb=" N GLY l 145 " --> pdb=" O THR l 141 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N LEU l 146 " --> pdb=" O ALA l 142 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N GLU l 148 " --> pdb=" O ASP l 144 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N LYS l 149 " --> pdb=" O GLY l 145 " (cutoff:3.500A) Processing helix chain 'l' and resid 162 through 171 Processing helix chain 'l' and resid 201 through 215 removed outlier: 3.681A pdb=" N LEU l 207 " --> pdb=" O TYR l 203 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ASP l 212 " --> pdb=" O PHE l 208 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ALA l 213 " --> pdb=" O ALA l 209 " (cutoff:3.500A) Processing helix chain 'l' and resid 247 through 252 Processing helix chain 'l' and resid 280 through 298 removed outlier: 3.721A pdb=" N ILE l 294 " --> pdb=" O VAL l 290 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LEU l 295 " --> pdb=" O MET l 291 " (cutoff:3.500A) Processing helix chain 'l' and resid 299 through 302 removed outlier: 4.185A pdb=" N VAL l 302 " --> pdb=" O LYS l 299 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 299 through 302' Processing helix chain 'l' and resid 307 through 327 removed outlier: 4.005A pdb=" N ASP l 313 " --> pdb=" O THR l 309 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N GLY l 317 " --> pdb=" O ASP l 313 " (cutoff:3.500A) Processing helix chain 'l' and resid 344 through 349 Processing helix chain 'l' and resid 376 through 382 removed outlier: 4.096A pdb=" N THR l 380 " --> pdb=" O GLN l 377 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N VAL l 382 " --> pdb=" O LEU l 379 " (cutoff:3.500A) Processing helix chain 'k' and resid 51 through 60 Processing helix chain 'k' and resid 65 through 74 removed outlier: 3.737A pdb=" N ASN k 74 " --> pdb=" O GLU k 70 " (cutoff:3.500A) Processing helix chain 'k' and resid 92 through 99 removed outlier: 3.946A pdb=" N SER k 96 " --> pdb=" O GLU k 92 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ALA k 97 " --> pdb=" O ALA k 93 " (cutoff:3.500A) Processing helix chain 'k' and resid 110 through 116 Processing helix chain 'k' and resid 117 through 122 Processing helix chain 'k' and resid 132 through 135 removed outlier: 3.733A pdb=" N ALA k 135 " --> pdb=" O GLY k 132 " (cutoff:3.500A) No H-bonds generated for 'chain 'k' and resid 132 through 135' Processing helix chain 'k' and resid 136 through 150 removed outlier: 3.966A pdb=" N GLY k 145 " --> pdb=" O THR k 141 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LEU k 146 " --> pdb=" O ALA k 142 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N GLU k 148 " --> pdb=" O ASP k 144 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N LYS k 149 " --> pdb=" O GLY k 145 " (cutoff:3.500A) Processing helix chain 'k' and resid 162 through 171 Processing helix chain 'k' and resid 201 through 215 removed outlier: 3.680A pdb=" N LEU k 207 " --> pdb=" O TYR k 203 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ASP k 212 " --> pdb=" O PHE k 208 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N ALA k 213 " --> pdb=" O ALA k 209 " (cutoff:3.500A) Processing helix chain 'k' and resid 247 through 252 Processing helix chain 'k' and resid 280 through 298 removed outlier: 3.721A pdb=" N ILE k 294 " --> pdb=" O VAL k 290 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LEU k 295 " --> pdb=" O MET k 291 " (cutoff:3.500A) Processing helix chain 'k' and resid 299 through 302 removed outlier: 4.186A pdb=" N VAL k 302 " --> pdb=" O LYS k 299 " (cutoff:3.500A) No H-bonds generated for 'chain 'k' and resid 299 through 302' Processing helix chain 'k' and resid 307 through 327 removed outlier: 4.003A pdb=" N ASP k 313 " --> pdb=" O THR k 309 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N GLY k 317 " --> pdb=" O ASP k 313 " (cutoff:3.500A) Processing helix chain 'k' and resid 344 through 349 Processing helix chain 'k' and resid 376 through 382 removed outlier: 4.097A pdb=" N THR k 380 " --> pdb=" O GLN k 377 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N VAL k 382 " --> pdb=" O LEU k 379 " (cutoff:3.500A) Processing helix chain 'j' and resid 51 through 60 Processing helix chain 'j' and resid 65 through 74 removed outlier: 3.737A pdb=" N ASN j 74 " --> pdb=" O GLU j 70 " (cutoff:3.500A) Processing helix chain 'j' and resid 92 through 99 removed outlier: 3.946A pdb=" N SER j 96 " --> pdb=" O GLU j 92 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ALA j 97 " --> pdb=" O ALA j 93 " (cutoff:3.500A) Processing helix chain 'j' and resid 110 through 116 Processing helix chain 'j' and resid 117 through 122 Processing helix chain 'j' and resid 132 through 135 removed outlier: 3.732A pdb=" N ALA j 135 " --> pdb=" O GLY j 132 " (cutoff:3.500A) No H-bonds generated for 'chain 'j' and resid 132 through 135' Processing helix chain 'j' and resid 136 through 150 removed outlier: 3.965A pdb=" N GLY j 145 " --> pdb=" O THR j 141 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N LEU j 146 " --> pdb=" O ALA j 142 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N GLU j 148 " --> pdb=" O ASP j 144 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N LYS j 149 " --> pdb=" O GLY j 145 " (cutoff:3.500A) Processing helix chain 'j' and resid 162 through 171 Processing helix chain 'j' and resid 201 through 215 removed outlier: 3.680A pdb=" N LEU j 207 " --> pdb=" O TYR j 203 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ASP j 212 " --> pdb=" O PHE j 208 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ALA j 213 " --> pdb=" O ALA j 209 " (cutoff:3.500A) Processing helix chain 'j' and resid 247 through 252 Processing helix chain 'j' and resid 280 through 298 removed outlier: 3.721A pdb=" N ILE j 294 " --> pdb=" O VAL j 290 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LEU j 295 " --> pdb=" O MET j 291 " (cutoff:3.500A) Processing helix chain 'j' and resid 299 through 302 removed outlier: 4.186A pdb=" N VAL j 302 " --> pdb=" O LYS j 299 " (cutoff:3.500A) No H-bonds generated for 'chain 'j' and resid 299 through 302' Processing helix chain 'j' and resid 307 through 327 removed outlier: 4.004A pdb=" N ASP j 313 " --> pdb=" O THR j 309 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N GLY j 317 " --> pdb=" O ASP j 313 " (cutoff:3.500A) Processing helix chain 'j' and resid 344 through 349 Processing helix chain 'j' and resid 376 through 382 removed outlier: 4.096A pdb=" N THR j 380 " --> pdb=" O GLN j 377 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N VAL j 382 " --> pdb=" O LEU j 379 " (cutoff:3.500A) Processing helix chain 'i' and resid 51 through 60 Processing helix chain 'i' and resid 65 through 74 removed outlier: 3.737A pdb=" N ASN i 74 " --> pdb=" O GLU i 70 " (cutoff:3.500A) Processing helix chain 'i' and resid 92 through 99 removed outlier: 3.945A pdb=" N SER i 96 " --> pdb=" O GLU i 92 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ALA i 97 " --> pdb=" O ALA i 93 " (cutoff:3.500A) Processing helix chain 'i' and resid 110 through 116 Processing helix chain 'i' and resid 117 through 122 Processing helix chain 'i' and resid 132 through 135 removed outlier: 3.732A pdb=" N ALA i 135 " --> pdb=" O GLY i 132 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 132 through 135' Processing helix chain 'i' and resid 136 through 150 removed outlier: 3.964A pdb=" N GLY i 145 " --> pdb=" O THR i 141 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LEU i 146 " --> pdb=" O ALA i 142 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N GLU i 148 " --> pdb=" O ASP i 144 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N LYS i 149 " --> pdb=" O GLY i 145 " (cutoff:3.500A) Processing helix chain 'i' and resid 162 through 171 Processing helix chain 'i' and resid 201 through 215 removed outlier: 3.680A pdb=" N LEU i 207 " --> pdb=" O TYR i 203 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ASP i 212 " --> pdb=" O PHE i 208 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ALA i 213 " --> pdb=" O ALA i 209 " (cutoff:3.500A) Processing helix chain 'i' and resid 247 through 252 Processing helix chain 'i' and resid 280 through 298 removed outlier: 3.722A pdb=" N ILE i 294 " --> pdb=" O VAL i 290 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LEU i 295 " --> pdb=" O MET i 291 " (cutoff:3.500A) Processing helix chain 'i' and resid 299 through 302 removed outlier: 4.186A pdb=" N VAL i 302 " --> pdb=" O LYS i 299 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 299 through 302' Processing helix chain 'i' and resid 307 through 327 removed outlier: 4.003A pdb=" N ASP i 313 " --> pdb=" O THR i 309 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N GLY i 317 " --> pdb=" O ASP i 313 " (cutoff:3.500A) Processing helix chain 'i' and resid 344 through 349 Processing helix chain 'i' and resid 376 through 382 removed outlier: 4.097A pdb=" N THR i 380 " --> pdb=" O GLN i 377 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N VAL i 382 " --> pdb=" O LEU i 379 " (cutoff:3.500A) Processing helix chain 'T' and resid 4 through 8 removed outlier: 3.611A pdb=" N GLN T 7 " --> pdb=" O ASP T 4 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N LEU T 8 " --> pdb=" O LEU T 5 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 4 through 8' Processing helix chain 'T' and resid 19 through 35 removed outlier: 4.282A pdb=" N GLU T 25 " --> pdb=" O THR T 21 " (cutoff:3.500A) removed outlier: 4.979A pdb=" N GLU T 32 " --> pdb=" O GLY T 28 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ALA T 33 " --> pdb=" O ASP T 29 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N ALA T 35 " --> pdb=" O ARG T 31 " (cutoff:3.500A) Processing helix chain 'T' and resid 56 through 71 Processing helix chain 'T' and resid 78 through 80 No H-bonds generated for 'chain 'T' and resid 78 through 80' Processing helix chain 'T' and resid 81 through 89 removed outlier: 3.696A pdb=" N ILE T 85 " --> pdb=" O ASP T 81 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N GLY T 88 " --> pdb=" O GLN T 84 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N PHE T 89 " --> pdb=" O ILE T 85 " (cutoff:3.500A) Processing helix chain 'T' and resid 116 through 123 removed outlier: 3.644A pdb=" N GLN T 122 " --> pdb=" O ARG T 118 " (cutoff:3.500A) Processing helix chain 'T' and resid 133 through 138 removed outlier: 4.315A pdb=" N ILE T 138 " --> pdb=" O ARG T 134 " (cutoff:3.500A) Processing helix chain 'T' and resid 139 through 142 removed outlier: 3.747A pdb=" N LEU T 142 " --> pdb=" O ALA T 139 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 139 through 142' Processing helix chain 'T' and resid 176 through 190 removed outlier: 4.357A pdb=" N GLN T 180 " --> pdb=" O GLU T 176 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N ALA T 181 " --> pdb=" O ALA T 177 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ARG T 183 " --> pdb=" O LEU T 179 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N ALA T 185 " --> pdb=" O ALA T 181 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ASN T 187 " --> pdb=" O ARG T 183 " (cutoff:3.500A) removed outlier: 4.705A pdb=" N ALA T 188 " --> pdb=" O LEU T 184 " (cutoff:3.500A) Processing helix chain 'T' and resid 219 through 222 removed outlier: 3.680A pdb=" N ALA T 222 " --> pdb=" O GLY T 219 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 219 through 222' Processing helix chain 'T' and resid 223 through 240 removed outlier: 3.736A pdb=" N ALA T 227 " --> pdb=" O GLU T 223 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N TYR T 236 " --> pdb=" O SER T 232 " (cutoff:3.500A) Processing helix chain 'T' and resid 250 through 257 removed outlier: 3.641A pdb=" N ALA T 254 " --> pdb=" O SER T 250 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N THR T 255 " --> pdb=" O ALA T 251 " (cutoff:3.500A) Processing helix chain 'X' and resid 4 through 8 removed outlier: 3.611A pdb=" N GLN X 7 " --> pdb=" O ASP X 4 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N LEU X 8 " --> pdb=" O LEU X 5 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 4 through 8' Processing helix chain 'X' and resid 19 through 35 removed outlier: 4.281A pdb=" N GLU X 25 " --> pdb=" O THR X 21 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N GLU X 32 " --> pdb=" O GLY X 28 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N ALA X 33 " --> pdb=" O ASP X 29 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N ALA X 35 " --> pdb=" O ARG X 31 " (cutoff:3.500A) Processing helix chain 'X' and resid 56 through 71 Processing helix chain 'X' and resid 78 through 80 No H-bonds generated for 'chain 'X' and resid 78 through 80' Processing helix chain 'X' and resid 81 through 89 removed outlier: 3.697A pdb=" N ILE X 85 " --> pdb=" O ASP X 81 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N GLY X 88 " --> pdb=" O GLN X 84 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N PHE X 89 " --> pdb=" O ILE X 85 " (cutoff:3.500A) Processing helix chain 'X' and resid 116 through 123 removed outlier: 3.645A pdb=" N GLN X 122 " --> pdb=" O ARG X 118 " (cutoff:3.500A) Processing helix chain 'X' and resid 133 through 138 removed outlier: 4.315A pdb=" N ILE X 138 " --> pdb=" O ARG X 134 " (cutoff:3.500A) Processing helix chain 'X' and resid 139 through 142 removed outlier: 3.746A pdb=" N LEU X 142 " --> pdb=" O ALA X 139 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 139 through 142' Processing helix chain 'X' and resid 176 through 190 removed outlier: 4.357A pdb=" N GLN X 180 " --> pdb=" O GLU X 176 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N ALA X 181 " --> pdb=" O ALA X 177 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ARG X 183 " --> pdb=" O LEU X 179 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N ALA X 185 " --> pdb=" O ALA X 181 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ASN X 187 " --> pdb=" O ARG X 183 " (cutoff:3.500A) removed outlier: 4.704A pdb=" N ALA X 188 " --> pdb=" O LEU X 184 " (cutoff:3.500A) Processing helix chain 'X' and resid 219 through 222 removed outlier: 3.680A pdb=" N ALA X 222 " --> pdb=" O GLY X 219 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 219 through 222' Processing helix chain 'X' and resid 223 through 240 removed outlier: 3.737A pdb=" N ALA X 227 " --> pdb=" O GLU X 223 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N TYR X 236 " --> pdb=" O SER X 232 " (cutoff:3.500A) Processing helix chain 'X' and resid 250 through 257 removed outlier: 3.642A pdb=" N ALA X 254 " --> pdb=" O SER X 250 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N THR X 255 " --> pdb=" O ALA X 251 " (cutoff:3.500A) Processing helix chain 'W' and resid 4 through 8 removed outlier: 3.612A pdb=" N GLN W 7 " --> pdb=" O ASP W 4 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N LEU W 8 " --> pdb=" O LEU W 5 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 4 through 8' Processing helix chain 'W' and resid 19 through 35 removed outlier: 4.281A pdb=" N GLU W 25 " --> pdb=" O THR W 21 " (cutoff:3.500A) removed outlier: 4.980A pdb=" N GLU W 32 " --> pdb=" O GLY W 28 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ALA W 33 " --> pdb=" O ASP W 29 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ALA W 35 " --> pdb=" O ARG W 31 " (cutoff:3.500A) Processing helix chain 'W' and resid 56 through 71 Processing helix chain 'W' and resid 78 through 80 No H-bonds generated for 'chain 'W' and resid 78 through 80' Processing helix chain 'W' and resid 81 through 89 removed outlier: 3.697A pdb=" N ILE W 85 " --> pdb=" O ASP W 81 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N GLY W 88 " --> pdb=" O GLN W 84 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N PHE W 89 " --> pdb=" O ILE W 85 " (cutoff:3.500A) Processing helix chain 'W' and resid 116 through 123 removed outlier: 3.644A pdb=" N GLN W 122 " --> pdb=" O ARG W 118 " (cutoff:3.500A) Processing helix chain 'W' and resid 133 through 138 removed outlier: 4.315A pdb=" N ILE W 138 " --> pdb=" O ARG W 134 " (cutoff:3.500A) Processing helix chain 'W' and resid 139 through 142 removed outlier: 3.747A pdb=" N LEU W 142 " --> pdb=" O ALA W 139 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 139 through 142' Processing helix chain 'W' and resid 176 through 190 removed outlier: 4.357A pdb=" N GLN W 180 " --> pdb=" O GLU W 176 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N ALA W 181 " --> pdb=" O ALA W 177 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ARG W 183 " --> pdb=" O LEU W 179 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N ALA W 185 " --> pdb=" O ALA W 181 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ASN W 187 " --> pdb=" O ARG W 183 " (cutoff:3.500A) removed outlier: 4.704A pdb=" N ALA W 188 " --> pdb=" O LEU W 184 " (cutoff:3.500A) Processing helix chain 'W' and resid 219 through 222 removed outlier: 3.680A pdb=" N ALA W 222 " --> pdb=" O GLY W 219 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 219 through 222' Processing helix chain 'W' and resid 223 through 240 removed outlier: 3.736A pdb=" N ALA W 227 " --> pdb=" O GLU W 223 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N TYR W 236 " --> pdb=" O SER W 232 " (cutoff:3.500A) Processing helix chain 'W' and resid 250 through 257 removed outlier: 3.642A pdb=" N ALA W 254 " --> pdb=" O SER W 250 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N THR W 255 " --> pdb=" O ALA W 251 " (cutoff:3.500A) Processing helix chain 'V' and resid 4 through 8 removed outlier: 3.611A pdb=" N GLN V 7 " --> pdb=" O ASP V 4 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N LEU V 8 " --> pdb=" O LEU V 5 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 4 through 8' Processing helix chain 'V' and resid 19 through 35 removed outlier: 4.281A pdb=" N GLU V 25 " --> pdb=" O THR V 21 " (cutoff:3.500A) removed outlier: 4.980A pdb=" N GLU V 32 " --> pdb=" O GLY V 28 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ALA V 33 " --> pdb=" O ASP V 29 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ALA V 35 " --> pdb=" O ARG V 31 " (cutoff:3.500A) Processing helix chain 'V' and resid 56 through 71 Processing helix chain 'V' and resid 78 through 80 No H-bonds generated for 'chain 'V' and resid 78 through 80' Processing helix chain 'V' and resid 81 through 89 removed outlier: 3.696A pdb=" N ILE V 85 " --> pdb=" O ASP V 81 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N GLY V 88 " --> pdb=" O GLN V 84 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N PHE V 89 " --> pdb=" O ILE V 85 " (cutoff:3.500A) Processing helix chain 'V' and resid 116 through 123 removed outlier: 3.645A pdb=" N GLN V 122 " --> pdb=" O ARG V 118 " (cutoff:3.500A) Processing helix chain 'V' and resid 133 through 138 removed outlier: 4.315A pdb=" N ILE V 138 " --> pdb=" O ARG V 134 " (cutoff:3.500A) Processing helix chain 'V' and resid 139 through 142 removed outlier: 3.747A pdb=" N LEU V 142 " --> pdb=" O ALA V 139 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 139 through 142' Processing helix chain 'V' and resid 176 through 190 removed outlier: 4.358A pdb=" N GLN V 180 " --> pdb=" O GLU V 176 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N ALA V 181 " --> pdb=" O ALA V 177 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ARG V 183 " --> pdb=" O LEU V 179 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N ALA V 185 " --> pdb=" O ALA V 181 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ASN V 187 " --> pdb=" O ARG V 183 " (cutoff:3.500A) removed outlier: 4.705A pdb=" N ALA V 188 " --> pdb=" O LEU V 184 " (cutoff:3.500A) Processing helix chain 'V' and resid 219 through 222 removed outlier: 3.680A pdb=" N ALA V 222 " --> pdb=" O GLY V 219 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 219 through 222' Processing helix chain 'V' and resid 223 through 240 removed outlier: 3.737A pdb=" N ALA V 227 " --> pdb=" O GLU V 223 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N TYR V 236 " --> pdb=" O SER V 232 " (cutoff:3.500A) Processing helix chain 'V' and resid 250 through 257 removed outlier: 3.642A pdb=" N ALA V 254 " --> pdb=" O SER V 250 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N THR V 255 " --> pdb=" O ALA V 251 " (cutoff:3.500A) Processing helix chain 'U' and resid 4 through 8 removed outlier: 3.611A pdb=" N GLN U 7 " --> pdb=" O ASP U 4 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N LEU U 8 " --> pdb=" O LEU U 5 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 4 through 8' Processing helix chain 'U' and resid 19 through 35 removed outlier: 4.282A pdb=" N GLU U 25 " --> pdb=" O THR U 21 " (cutoff:3.500A) removed outlier: 4.980A pdb=" N GLU U 32 " --> pdb=" O GLY U 28 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ALA U 33 " --> pdb=" O ASP U 29 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N ALA U 35 " --> pdb=" O ARG U 31 " (cutoff:3.500A) Processing helix chain 'U' and resid 56 through 71 Processing helix chain 'U' and resid 78 through 80 No H-bonds generated for 'chain 'U' and resid 78 through 80' Processing helix chain 'U' and resid 81 through 89 removed outlier: 3.696A pdb=" N ILE U 85 " --> pdb=" O ASP U 81 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N GLY U 88 " --> pdb=" O GLN U 84 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N PHE U 89 " --> pdb=" O ILE U 85 " (cutoff:3.500A) Processing helix chain 'U' and resid 116 through 123 removed outlier: 3.644A pdb=" N GLN U 122 " --> pdb=" O ARG U 118 " (cutoff:3.500A) Processing helix chain 'U' and resid 133 through 138 removed outlier: 4.315A pdb=" N ILE U 138 " --> pdb=" O ARG U 134 " (cutoff:3.500A) Processing helix chain 'U' and resid 139 through 142 removed outlier: 3.747A pdb=" N LEU U 142 " --> pdb=" O ALA U 139 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 139 through 142' Processing helix chain 'U' and resid 176 through 190 removed outlier: 4.357A pdb=" N GLN U 180 " --> pdb=" O GLU U 176 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N ALA U 181 " --> pdb=" O ALA U 177 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ARG U 183 " --> pdb=" O LEU U 179 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N ALA U 185 " --> pdb=" O ALA U 181 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ASN U 187 " --> pdb=" O ARG U 183 " (cutoff:3.500A) removed outlier: 4.704A pdb=" N ALA U 188 " --> pdb=" O LEU U 184 " (cutoff:3.500A) Processing helix chain 'U' and resid 219 through 222 removed outlier: 3.679A pdb=" N ALA U 222 " --> pdb=" O GLY U 219 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 219 through 222' Processing helix chain 'U' and resid 223 through 240 removed outlier: 3.736A pdb=" N ALA U 227 " --> pdb=" O GLU U 223 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N TYR U 236 " --> pdb=" O SER U 232 " (cutoff:3.500A) Processing helix chain 'U' and resid 250 through 257 removed outlier: 3.641A pdb=" N ALA U 254 " --> pdb=" O SER U 250 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N THR U 255 " --> pdb=" O ALA U 251 " (cutoff:3.500A) Processing helix chain 'm' and resid 51 through 60 removed outlier: 3.563A pdb=" N ALA m 57 " --> pdb=" O LYS m 53 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ALA m 58 " --> pdb=" O ASP m 54 " (cutoff:3.500A) Processing helix chain 'm' and resid 65 through 74 Processing helix chain 'm' and resid 90 through 100 removed outlier: 3.791A pdb=" N ALA m 95 " --> pdb=" O PRO m 91 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N SER m 96 " --> pdb=" O GLU m 92 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ALA m 97 " --> pdb=" O ALA m 93 " (cutoff:3.500A) Processing helix chain 'm' and resid 110 through 115 Processing helix chain 'm' and resid 116 through 122 removed outlier: 3.613A pdb=" N PHE m 121 " --> pdb=" O GLY m 117 " (cutoff:3.500A) Processing helix chain 'm' and resid 136 through 150 removed outlier: 3.605A pdb=" N LYS m 149 " --> pdb=" O GLY m 145 " (cutoff:3.500A) Processing helix chain 'm' and resid 163 through 171 removed outlier: 3.583A pdb=" N TYR m 169 " --> pdb=" O ALA m 165 " (cutoff:3.500A) Processing helix chain 'm' and resid 201 through 215 removed outlier: 3.541A pdb=" N LEU m 207 " --> pdb=" O TYR m 203 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N ASP m 212 " --> pdb=" O PHE m 208 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N ALA m 213 " --> pdb=" O ALA m 209 " (cutoff:3.500A) Processing helix chain 'm' and resid 247 through 252 Processing helix chain 'm' and resid 280 through 291 Processing helix chain 'm' and resid 291 through 298 Processing helix chain 'm' and resid 307 through 327 removed outlier: 3.859A pdb=" N ASP m 313 " --> pdb=" O THR m 309 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N GLY m 317 " --> pdb=" O ASP m 313 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N PHE m 321 " --> pdb=" O GLY m 317 " (cutoff:3.500A) Processing helix chain 'm' and resid 344 through 349 Processing helix chain 'n' and resid 51 through 60 removed outlier: 3.563A pdb=" N ALA n 57 " --> pdb=" O LYS n 53 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ALA n 58 " --> pdb=" O ASP n 54 " (cutoff:3.500A) Processing helix chain 'n' and resid 65 through 74 Processing helix chain 'n' and resid 90 through 100 removed outlier: 3.790A pdb=" N ALA n 95 " --> pdb=" O PRO n 91 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N SER n 96 " --> pdb=" O GLU n 92 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ALA n 97 " --> pdb=" O ALA n 93 " (cutoff:3.500A) Processing helix chain 'n' and resid 110 through 115 Processing helix chain 'n' and resid 116 through 122 removed outlier: 3.613A pdb=" N PHE n 121 " --> pdb=" O GLY n 117 " (cutoff:3.500A) Processing helix chain 'n' and resid 136 through 150 removed outlier: 3.604A pdb=" N LYS n 149 " --> pdb=" O GLY n 145 " (cutoff:3.500A) Processing helix chain 'n' and resid 163 through 171 removed outlier: 3.584A pdb=" N TYR n 169 " --> pdb=" O ALA n 165 " (cutoff:3.500A) Processing helix chain 'n' and resid 201 through 215 removed outlier: 3.540A pdb=" N LEU n 207 " --> pdb=" O TYR n 203 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N ASP n 212 " --> pdb=" O PHE n 208 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N ALA n 213 " --> pdb=" O ALA n 209 " (cutoff:3.500A) Processing helix chain 'n' and resid 247 through 252 Processing helix chain 'n' and resid 280 through 291 Processing helix chain 'n' and resid 291 through 298 Processing helix chain 'n' and resid 307 through 327 removed outlier: 3.859A pdb=" N ASP n 313 " --> pdb=" O THR n 309 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N GLY n 317 " --> pdb=" O ASP n 313 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N PHE n 321 " --> pdb=" O GLY n 317 " (cutoff:3.500A) Processing helix chain 'n' and resid 344 through 349 Processing helix chain 's' and resid 51 through 60 Processing helix chain 's' and resid 65 through 74 Processing helix chain 's' and resid 90 through 100 removed outlier: 3.818A pdb=" N ALA s 95 " --> pdb=" O PRO s 91 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N SER s 96 " --> pdb=" O GLU s 92 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ALA s 97 " --> pdb=" O ALA s 93 " (cutoff:3.500A) Processing helix chain 's' and resid 110 through 115 Processing helix chain 's' and resid 116 through 122 removed outlier: 3.505A pdb=" N ARG s 120 " --> pdb=" O ASP s 116 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N PHE s 121 " --> pdb=" O GLY s 117 " (cutoff:3.500A) Processing helix chain 's' and resid 132 through 135 removed outlier: 3.539A pdb=" N ALA s 135 " --> pdb=" O GLY s 132 " (cutoff:3.500A) No H-bonds generated for 'chain 's' and resid 132 through 135' Processing helix chain 's' and resid 136 through 151 removed outlier: 3.527A pdb=" N GLU s 148 " --> pdb=" O ASP s 144 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N LYS s 149 " --> pdb=" O GLY s 145 " (cutoff:3.500A) Processing helix chain 's' and resid 162 through 171 removed outlier: 3.567A pdb=" N TYR s 169 " --> pdb=" O ALA s 165 " (cutoff:3.500A) Processing helix chain 's' and resid 201 through 215 removed outlier: 3.779A pdb=" N LEU s 207 " --> pdb=" O TYR s 203 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ASP s 212 " --> pdb=" O PHE s 208 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ALA s 213 " --> pdb=" O ALA s 209 " (cutoff:3.500A) Processing helix chain 's' and resid 245 through 252 removed outlier: 3.572A pdb=" N LEU s 250 " --> pdb=" O ARG s 246 " (cutoff:3.500A) Processing helix chain 's' and resid 276 through 279 removed outlier: 3.858A pdb=" N ALA s 279 " --> pdb=" O SER s 276 " (cutoff:3.500A) No H-bonds generated for 'chain 's' and resid 276 through 279' Processing helix chain 's' and resid 280 through 298 removed outlier: 3.567A pdb=" N ASP s 292 " --> pdb=" O ASP s 288 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ILE s 294 " --> pdb=" O VAL s 290 " (cutoff:3.500A) Processing helix chain 's' and resid 299 through 302 removed outlier: 4.076A pdb=" N VAL s 302 " --> pdb=" O LYS s 299 " (cutoff:3.500A) No H-bonds generated for 'chain 's' and resid 299 through 302' Processing helix chain 's' and resid 307 through 327 removed outlier: 3.689A pdb=" N ASP s 313 " --> pdb=" O THR s 309 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLY s 317 " --> pdb=" O ASP s 313 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N PHE s 321 " --> pdb=" O GLY s 317 " (cutoff:3.500A) Processing helix chain 's' and resid 344 through 349 Processing helix chain 's' and resid 376 through 382 removed outlier: 3.586A pdb=" N LEU s 379 " --> pdb=" O ASP s 376 " (cutoff:3.500A) removed outlier: 4.501A pdb=" N THR s 380 " --> pdb=" O GLN s 377 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL s 382 " --> pdb=" O LEU s 379 " (cutoff:3.500A) Processing helix chain 'r' and resid 51 through 60 removed outlier: 3.563A pdb=" N ALA r 57 " --> pdb=" O LYS r 53 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ALA r 58 " --> pdb=" O ASP r 54 " (cutoff:3.500A) Processing helix chain 'r' and resid 65 through 74 Processing helix chain 'r' and resid 90 through 100 removed outlier: 3.790A pdb=" N ALA r 95 " --> pdb=" O PRO r 91 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N SER r 96 " --> pdb=" O GLU r 92 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ALA r 97 " --> pdb=" O ALA r 93 " (cutoff:3.500A) Processing helix chain 'r' and resid 110 through 115 Processing helix chain 'r' and resid 116 through 122 removed outlier: 3.614A pdb=" N PHE r 121 " --> pdb=" O GLY r 117 " (cutoff:3.500A) Processing helix chain 'r' and resid 136 through 150 removed outlier: 3.605A pdb=" N LYS r 149 " --> pdb=" O GLY r 145 " (cutoff:3.500A) Processing helix chain 'r' and resid 163 through 171 removed outlier: 3.584A pdb=" N TYR r 169 " --> pdb=" O ALA r 165 " (cutoff:3.500A) Processing helix chain 'r' and resid 201 through 215 removed outlier: 3.541A pdb=" N LEU r 207 " --> pdb=" O TYR r 203 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N ASP r 212 " --> pdb=" O PHE r 208 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N ALA r 213 " --> pdb=" O ALA r 209 " (cutoff:3.500A) Processing helix chain 'r' and resid 247 through 252 Processing helix chain 'r' and resid 280 through 291 Processing helix chain 'r' and resid 291 through 298 Processing helix chain 'r' and resid 307 through 327 removed outlier: 3.858A pdb=" N ASP r 313 " --> pdb=" O THR r 309 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N GLY r 317 " --> pdb=" O ASP r 313 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N PHE r 321 " --> pdb=" O GLY r 317 " (cutoff:3.500A) Processing helix chain 'r' and resid 344 through 349 Processing helix chain 'q' and resid 51 through 60 removed outlier: 3.563A pdb=" N ALA q 57 " --> pdb=" O LYS q 53 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ALA q 58 " --> pdb=" O ASP q 54 " (cutoff:3.500A) Processing helix chain 'q' and resid 65 through 74 Processing helix chain 'q' and resid 90 through 100 removed outlier: 3.790A pdb=" N ALA q 95 " --> pdb=" O PRO q 91 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N SER q 96 " --> pdb=" O GLU q 92 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ALA q 97 " --> pdb=" O ALA q 93 " (cutoff:3.500A) Processing helix chain 'q' and resid 110 through 115 Processing helix chain 'q' and resid 116 through 122 removed outlier: 3.613A pdb=" N PHE q 121 " --> pdb=" O GLY q 117 " (cutoff:3.500A) Processing helix chain 'q' and resid 136 through 150 removed outlier: 3.604A pdb=" N LYS q 149 " --> pdb=" O GLY q 145 " (cutoff:3.500A) Processing helix chain 'q' and resid 163 through 171 removed outlier: 3.583A pdb=" N TYR q 169 " --> pdb=" O ALA q 165 " (cutoff:3.500A) Processing helix chain 'q' and resid 201 through 215 removed outlier: 3.541A pdb=" N LEU q 207 " --> pdb=" O TYR q 203 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ASP q 212 " --> pdb=" O PHE q 208 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N ALA q 213 " --> pdb=" O ALA q 209 " (cutoff:3.500A) Processing helix chain 'q' and resid 247 through 252 Processing helix chain 'q' and resid 280 through 291 Processing helix chain 'q' and resid 291 through 298 Processing helix chain 'q' and resid 307 through 327 removed outlier: 3.859A pdb=" N ASP q 313 " --> pdb=" O THR q 309 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N GLY q 317 " --> pdb=" O ASP q 313 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N PHE q 321 " --> pdb=" O GLY q 317 " (cutoff:3.500A) Processing helix chain 'q' and resid 344 through 349 Processing helix chain 'p' and resid 51 through 60 removed outlier: 3.563A pdb=" N ALA p 57 " --> pdb=" O LYS p 53 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ALA p 58 " --> pdb=" O ASP p 54 " (cutoff:3.500A) Processing helix chain 'p' and resid 65 through 74 Processing helix chain 'p' and resid 90 through 100 removed outlier: 3.791A pdb=" N ALA p 95 " --> pdb=" O PRO p 91 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N SER p 96 " --> pdb=" O GLU p 92 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ALA p 97 " --> pdb=" O ALA p 93 " (cutoff:3.500A) Processing helix chain 'p' and resid 110 through 115 Processing helix chain 'p' and resid 116 through 122 removed outlier: 3.614A pdb=" N PHE p 121 " --> pdb=" O GLY p 117 " (cutoff:3.500A) Processing helix chain 'p' and resid 136 through 150 removed outlier: 3.604A pdb=" N LYS p 149 " --> pdb=" O GLY p 145 " (cutoff:3.500A) Processing helix chain 'p' and resid 163 through 171 removed outlier: 3.584A pdb=" N TYR p 169 " --> pdb=" O ALA p 165 " (cutoff:3.500A) Processing helix chain 'p' and resid 201 through 215 removed outlier: 3.541A pdb=" N LEU p 207 " --> pdb=" O TYR p 203 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ASP p 212 " --> pdb=" O PHE p 208 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N ALA p 213 " --> pdb=" O ALA p 209 " (cutoff:3.500A) Processing helix chain 'p' and resid 247 through 252 Processing helix chain 'p' and resid 280 through 291 Processing helix chain 'p' and resid 291 through 298 Processing helix chain 'p' and resid 307 through 327 removed outlier: 3.859A pdb=" N ASP p 313 " --> pdb=" O THR p 309 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N GLY p 317 " --> pdb=" O ASP p 313 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N PHE p 321 " --> pdb=" O GLY p 317 " (cutoff:3.500A) Processing helix chain 'p' and resid 344 through 349 Processing helix chain 'o' and resid 51 through 60 removed outlier: 3.562A pdb=" N ALA o 57 " --> pdb=" O LYS o 53 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ALA o 58 " --> pdb=" O ASP o 54 " (cutoff:3.500A) Processing helix chain 'o' and resid 65 through 74 Processing helix chain 'o' and resid 90 through 100 removed outlier: 3.790A pdb=" N ALA o 95 " --> pdb=" O PRO o 91 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N SER o 96 " --> pdb=" O GLU o 92 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ALA o 97 " --> pdb=" O ALA o 93 " (cutoff:3.500A) Processing helix chain 'o' and resid 110 through 115 Processing helix chain 'o' and resid 116 through 122 removed outlier: 3.614A pdb=" N PHE o 121 " --> pdb=" O GLY o 117 " (cutoff:3.500A) Processing helix chain 'o' and resid 136 through 150 removed outlier: 3.605A pdb=" N LYS o 149 " --> pdb=" O GLY o 145 " (cutoff:3.500A) Processing helix chain 'o' and resid 163 through 171 removed outlier: 3.584A pdb=" N TYR o 169 " --> pdb=" O ALA o 165 " (cutoff:3.500A) Processing helix chain 'o' and resid 201 through 215 removed outlier: 3.541A pdb=" N LEU o 207 " --> pdb=" O TYR o 203 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N ASP o 212 " --> pdb=" O PHE o 208 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N ALA o 213 " --> pdb=" O ALA o 209 " (cutoff:3.500A) Processing helix chain 'o' and resid 247 through 252 Processing helix chain 'o' and resid 280 through 291 Processing helix chain 'o' and resid 291 through 298 Processing helix chain 'o' and resid 307 through 327 removed outlier: 3.859A pdb=" N ASP o 313 " --> pdb=" O THR o 309 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N GLY o 317 " --> pdb=" O ASP o 313 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N PHE o 321 " --> pdb=" O GLY o 317 " (cutoff:3.500A) Processing helix chain 'o' and resid 344 through 349 Processing helix chain 't' and resid 51 through 60 Processing helix chain 't' and resid 65 through 74 Processing helix chain 't' and resid 90 through 100 removed outlier: 3.818A pdb=" N ALA t 95 " --> pdb=" O PRO t 91 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N SER t 96 " --> pdb=" O GLU t 92 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ALA t 97 " --> pdb=" O ALA t 93 " (cutoff:3.500A) Processing helix chain 't' and resid 110 through 115 Processing helix chain 't' and resid 116 through 122 removed outlier: 3.504A pdb=" N ARG t 120 " --> pdb=" O ASP t 116 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N PHE t 121 " --> pdb=" O GLY t 117 " (cutoff:3.500A) Processing helix chain 't' and resid 132 through 135 removed outlier: 3.538A pdb=" N ALA t 135 " --> pdb=" O GLY t 132 " (cutoff:3.500A) No H-bonds generated for 'chain 't' and resid 132 through 135' Processing helix chain 't' and resid 136 through 151 removed outlier: 3.527A pdb=" N GLU t 148 " --> pdb=" O ASP t 144 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N LYS t 149 " --> pdb=" O GLY t 145 " (cutoff:3.500A) Processing helix chain 't' and resid 162 through 171 removed outlier: 3.566A pdb=" N TYR t 169 " --> pdb=" O ALA t 165 " (cutoff:3.500A) Processing helix chain 't' and resid 201 through 215 removed outlier: 3.779A pdb=" N LEU t 207 " --> pdb=" O TYR t 203 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ASP t 212 " --> pdb=" O PHE t 208 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ALA t 213 " --> pdb=" O ALA t 209 " (cutoff:3.500A) Processing helix chain 't' and resid 245 through 252 removed outlier: 3.571A pdb=" N LEU t 250 " --> pdb=" O ARG t 246 " (cutoff:3.500A) Processing helix chain 't' and resid 276 through 279 removed outlier: 3.858A pdb=" N ALA t 279 " --> pdb=" O SER t 276 " (cutoff:3.500A) No H-bonds generated for 'chain 't' and resid 276 through 279' Processing helix chain 't' and resid 280 through 298 removed outlier: 3.567A pdb=" N ASP t 292 " --> pdb=" O ASP t 288 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ILE t 294 " --> pdb=" O VAL t 290 " (cutoff:3.500A) Processing helix chain 't' and resid 299 through 302 removed outlier: 4.076A pdb=" N VAL t 302 " --> pdb=" O LYS t 299 " (cutoff:3.500A) No H-bonds generated for 'chain 't' and resid 299 through 302' Processing helix chain 't' and resid 307 through 327 removed outlier: 3.688A pdb=" N ASP t 313 " --> pdb=" O THR t 309 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLY t 317 " --> pdb=" O ASP t 313 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N PHE t 321 " --> pdb=" O GLY t 317 " (cutoff:3.500A) Processing helix chain 't' and resid 344 through 349 Processing helix chain 't' and resid 376 through 382 removed outlier: 3.586A pdb=" N LEU t 379 " --> pdb=" O ASP t 376 " (cutoff:3.500A) removed outlier: 4.500A pdb=" N THR t 380 " --> pdb=" O GLN t 377 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL t 382 " --> pdb=" O LEU t 379 " (cutoff:3.500A) Processing helix chain 'x' and resid 51 through 60 Processing helix chain 'x' and resid 65 through 74 Processing helix chain 'x' and resid 90 through 100 removed outlier: 3.818A pdb=" N ALA x 95 " --> pdb=" O PRO x 91 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N SER x 96 " --> pdb=" O GLU x 92 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ALA x 97 " --> pdb=" O ALA x 93 " (cutoff:3.500A) Processing helix chain 'x' and resid 110 through 115 Processing helix chain 'x' and resid 116 through 122 removed outlier: 3.505A pdb=" N ARG x 120 " --> pdb=" O ASP x 116 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N PHE x 121 " --> pdb=" O GLY x 117 " (cutoff:3.500A) Processing helix chain 'x' and resid 132 through 135 removed outlier: 3.538A pdb=" N ALA x 135 " --> pdb=" O GLY x 132 " (cutoff:3.500A) No H-bonds generated for 'chain 'x' and resid 132 through 135' Processing helix chain 'x' and resid 136 through 151 removed outlier: 3.527A pdb=" N GLU x 148 " --> pdb=" O ASP x 144 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N LYS x 149 " --> pdb=" O GLY x 145 " (cutoff:3.500A) Processing helix chain 'x' and resid 162 through 171 removed outlier: 3.566A pdb=" N TYR x 169 " --> pdb=" O ALA x 165 " (cutoff:3.500A) Processing helix chain 'x' and resid 201 through 215 removed outlier: 3.780A pdb=" N LEU x 207 " --> pdb=" O TYR x 203 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ASP x 212 " --> pdb=" O PHE x 208 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ALA x 213 " --> pdb=" O ALA x 209 " (cutoff:3.500A) Processing helix chain 'x' and resid 245 through 252 removed outlier: 3.571A pdb=" N LEU x 250 " --> pdb=" O ARG x 246 " (cutoff:3.500A) Processing helix chain 'x' and resid 276 through 279 removed outlier: 3.857A pdb=" N ALA x 279 " --> pdb=" O SER x 276 " (cutoff:3.500A) No H-bonds generated for 'chain 'x' and resid 276 through 279' Processing helix chain 'x' and resid 280 through 298 removed outlier: 3.567A pdb=" N ASP x 292 " --> pdb=" O ASP x 288 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N ILE x 294 " --> pdb=" O VAL x 290 " (cutoff:3.500A) Processing helix chain 'x' and resid 299 through 302 removed outlier: 4.076A pdb=" N VAL x 302 " --> pdb=" O LYS x 299 " (cutoff:3.500A) No H-bonds generated for 'chain 'x' and resid 299 through 302' Processing helix chain 'x' and resid 307 through 327 removed outlier: 3.689A pdb=" N ASP x 313 " --> pdb=" O THR x 309 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLY x 317 " --> pdb=" O ASP x 313 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N PHE x 321 " --> pdb=" O GLY x 317 " (cutoff:3.500A) Processing helix chain 'x' and resid 344 through 349 Processing helix chain 'x' and resid 376 through 382 removed outlier: 3.586A pdb=" N LEU x 379 " --> pdb=" O ASP x 376 " (cutoff:3.500A) removed outlier: 4.502A pdb=" N THR x 380 " --> pdb=" O GLN x 377 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL x 382 " --> pdb=" O LEU x 379 " (cutoff:3.500A) Processing helix chain 'w' and resid 51 through 60 Processing helix chain 'w' and resid 65 through 74 Processing helix chain 'w' and resid 90 through 100 removed outlier: 3.818A pdb=" N ALA w 95 " --> pdb=" O PRO w 91 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N SER w 96 " --> pdb=" O GLU w 92 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ALA w 97 " --> pdb=" O ALA w 93 " (cutoff:3.500A) Processing helix chain 'w' and resid 110 through 115 Processing helix chain 'w' and resid 116 through 122 removed outlier: 3.505A pdb=" N ARG w 120 " --> pdb=" O ASP w 116 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N PHE w 121 " --> pdb=" O GLY w 117 " (cutoff:3.500A) Processing helix chain 'w' and resid 132 through 135 removed outlier: 3.538A pdb=" N ALA w 135 " --> pdb=" O GLY w 132 " (cutoff:3.500A) No H-bonds generated for 'chain 'w' and resid 132 through 135' Processing helix chain 'w' and resid 136 through 151 removed outlier: 3.527A pdb=" N GLU w 148 " --> pdb=" O ASP w 144 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N LYS w 149 " --> pdb=" O GLY w 145 " (cutoff:3.500A) Processing helix chain 'w' and resid 162 through 171 removed outlier: 3.565A pdb=" N TYR w 169 " --> pdb=" O ALA w 165 " (cutoff:3.500A) Processing helix chain 'w' and resid 201 through 215 removed outlier: 3.779A pdb=" N LEU w 207 " --> pdb=" O TYR w 203 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ASP w 212 " --> pdb=" O PHE w 208 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ALA w 213 " --> pdb=" O ALA w 209 " (cutoff:3.500A) Processing helix chain 'w' and resid 245 through 252 removed outlier: 3.571A pdb=" N LEU w 250 " --> pdb=" O ARG w 246 " (cutoff:3.500A) Processing helix chain 'w' and resid 276 through 279 removed outlier: 3.858A pdb=" N ALA w 279 " --> pdb=" O SER w 276 " (cutoff:3.500A) No H-bonds generated for 'chain 'w' and resid 276 through 279' Processing helix chain 'w' and resid 280 through 298 removed outlier: 3.567A pdb=" N ASP w 292 " --> pdb=" O ASP w 288 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ILE w 294 " --> pdb=" O VAL w 290 " (cutoff:3.500A) Processing helix chain 'w' and resid 299 through 302 removed outlier: 4.075A pdb=" N VAL w 302 " --> pdb=" O LYS w 299 " (cutoff:3.500A) No H-bonds generated for 'chain 'w' and resid 299 through 302' Processing helix chain 'w' and resid 307 through 327 removed outlier: 3.688A pdb=" N ASP w 313 " --> pdb=" O THR w 309 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLY w 317 " --> pdb=" O ASP w 313 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N PHE w 321 " --> pdb=" O GLY w 317 " (cutoff:3.500A) Processing helix chain 'w' and resid 344 through 349 Processing helix chain 'w' and resid 376 through 382 removed outlier: 3.585A pdb=" N LEU w 379 " --> pdb=" O ASP w 376 " (cutoff:3.500A) removed outlier: 4.501A pdb=" N THR w 380 " --> pdb=" O GLN w 377 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL w 382 " --> pdb=" O LEU w 379 " (cutoff:3.500A) Processing helix chain 'v' and resid 51 through 60 Processing helix chain 'v' and resid 65 through 74 Processing helix chain 'v' and resid 90 through 100 removed outlier: 3.818A pdb=" N ALA v 95 " --> pdb=" O PRO v 91 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N SER v 96 " --> pdb=" O GLU v 92 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ALA v 97 " --> pdb=" O ALA v 93 " (cutoff:3.500A) Processing helix chain 'v' and resid 110 through 115 Processing helix chain 'v' and resid 116 through 122 removed outlier: 3.504A pdb=" N ARG v 120 " --> pdb=" O ASP v 116 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N PHE v 121 " --> pdb=" O GLY v 117 " (cutoff:3.500A) Processing helix chain 'v' and resid 132 through 135 removed outlier: 3.538A pdb=" N ALA v 135 " --> pdb=" O GLY v 132 " (cutoff:3.500A) No H-bonds generated for 'chain 'v' and resid 132 through 135' Processing helix chain 'v' and resid 136 through 151 removed outlier: 3.527A pdb=" N GLU v 148 " --> pdb=" O ASP v 144 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N LYS v 149 " --> pdb=" O GLY v 145 " (cutoff:3.500A) Processing helix chain 'v' and resid 162 through 171 removed outlier: 3.566A pdb=" N TYR v 169 " --> pdb=" O ALA v 165 " (cutoff:3.500A) Processing helix chain 'v' and resid 201 through 215 removed outlier: 3.778A pdb=" N LEU v 207 " --> pdb=" O TYR v 203 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ASP v 212 " --> pdb=" O PHE v 208 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ALA v 213 " --> pdb=" O ALA v 209 " (cutoff:3.500A) Processing helix chain 'v' and resid 245 through 252 removed outlier: 3.571A pdb=" N LEU v 250 " --> pdb=" O ARG v 246 " (cutoff:3.500A) Processing helix chain 'v' and resid 276 through 279 removed outlier: 3.858A pdb=" N ALA v 279 " --> pdb=" O SER v 276 " (cutoff:3.500A) No H-bonds generated for 'chain 'v' and resid 276 through 279' Processing helix chain 'v' and resid 280 through 298 removed outlier: 3.567A pdb=" N ASP v 292 " --> pdb=" O ASP v 288 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ILE v 294 " --> pdb=" O VAL v 290 " (cutoff:3.500A) Processing helix chain 'v' and resid 299 through 302 removed outlier: 4.076A pdb=" N VAL v 302 " --> pdb=" O LYS v 299 " (cutoff:3.500A) No H-bonds generated for 'chain 'v' and resid 299 through 302' Processing helix chain 'v' and resid 307 through 327 removed outlier: 3.690A pdb=" N ASP v 313 " --> pdb=" O THR v 309 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLY v 317 " --> pdb=" O ASP v 313 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N PHE v 321 " --> pdb=" O GLY v 317 " (cutoff:3.500A) Processing helix chain 'v' and resid 344 through 349 Processing helix chain 'v' and resid 376 through 382 removed outlier: 3.585A pdb=" N LEU v 379 " --> pdb=" O ASP v 376 " (cutoff:3.500A) removed outlier: 4.501A pdb=" N THR v 380 " --> pdb=" O GLN v 377 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL v 382 " --> pdb=" O LEU v 379 " (cutoff:3.500A) Processing helix chain 'u' and resid 51 through 60 Processing helix chain 'u' and resid 65 through 74 Processing helix chain 'u' and resid 90 through 100 removed outlier: 3.818A pdb=" N ALA u 95 " --> pdb=" O PRO u 91 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N SER u 96 " --> pdb=" O GLU u 92 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ALA u 97 " --> pdb=" O ALA u 93 " (cutoff:3.500A) Processing helix chain 'u' and resid 110 through 115 Processing helix chain 'u' and resid 116 through 122 removed outlier: 3.504A pdb=" N ARG u 120 " --> pdb=" O ASP u 116 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N PHE u 121 " --> pdb=" O GLY u 117 " (cutoff:3.500A) Processing helix chain 'u' and resid 132 through 135 removed outlier: 3.538A pdb=" N ALA u 135 " --> pdb=" O GLY u 132 " (cutoff:3.500A) No H-bonds generated for 'chain 'u' and resid 132 through 135' Processing helix chain 'u' and resid 136 through 151 removed outlier: 3.527A pdb=" N GLU u 148 " --> pdb=" O ASP u 144 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N LYS u 149 " --> pdb=" O GLY u 145 " (cutoff:3.500A) Processing helix chain 'u' and resid 162 through 171 removed outlier: 3.566A pdb=" N TYR u 169 " --> pdb=" O ALA u 165 " (cutoff:3.500A) Processing helix chain 'u' and resid 201 through 215 removed outlier: 3.779A pdb=" N LEU u 207 " --> pdb=" O TYR u 203 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ASP u 212 " --> pdb=" O PHE u 208 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N ALA u 213 " --> pdb=" O ALA u 209 " (cutoff:3.500A) Processing helix chain 'u' and resid 245 through 252 removed outlier: 3.571A pdb=" N LEU u 250 " --> pdb=" O ARG u 246 " (cutoff:3.500A) Processing helix chain 'u' and resid 276 through 279 removed outlier: 3.858A pdb=" N ALA u 279 " --> pdb=" O SER u 276 " (cutoff:3.500A) No H-bonds generated for 'chain 'u' and resid 276 through 279' Processing helix chain 'u' and resid 280 through 298 removed outlier: 3.567A pdb=" N ASP u 292 " --> pdb=" O ASP u 288 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ILE u 294 " --> pdb=" O VAL u 290 " (cutoff:3.500A) Processing helix chain 'u' and resid 299 through 302 removed outlier: 4.076A pdb=" N VAL u 302 " --> pdb=" O LYS u 299 " (cutoff:3.500A) No H-bonds generated for 'chain 'u' and resid 299 through 302' Processing helix chain 'u' and resid 307 through 327 removed outlier: 3.689A pdb=" N ASP u 313 " --> pdb=" O THR u 309 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLY u 317 " --> pdb=" O ASP u 313 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N PHE u 321 " --> pdb=" O GLY u 317 " (cutoff:3.500A) Processing helix chain 'u' and resid 344 through 349 Processing helix chain 'u' and resid 376 through 382 removed outlier: 3.585A pdb=" N LEU u 379 " --> pdb=" O ASP u 376 " (cutoff:3.500A) removed outlier: 4.502A pdb=" N THR u 380 " --> pdb=" O GLN u 377 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL u 382 " --> pdb=" O LEU u 379 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'a' and resid 8 through 11 removed outlier: 6.165A pdb=" N VAL B 89 " --> pdb=" O ASN b 369 " (cutoff:3.500A) removed outlier: 7.603A pdb=" N ARG b 371 " --> pdb=" O VAL B 89 " (cutoff:3.500A) removed outlier: 7.623A pdb=" N LEU B 91 " --> pdb=" O ARG b 371 " (cutoff:3.500A) removed outlier: 8.709A pdb=" N GLU b 373 " --> pdb=" O LEU B 91 " (cutoff:3.500A) removed outlier: 7.733A pdb=" N LEU B 93 " --> pdb=" O GLU b 373 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N ALA B 83 " --> pdb=" O ASP B 90 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N LEU B 92 " --> pdb=" O VAL B 81 " (cutoff:3.500A) removed outlier: 5.796A pdb=" N VAL B 81 " --> pdb=" O LEU B 92 " (cutoff:3.500A) removed outlier: 8.340A pdb=" N SER B 94 " --> pdb=" O VAL B 79 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N VAL B 79 " --> pdb=" O SER B 94 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'a' and resid 47 through 49 removed outlier: 6.405A pdb=" N ILE a 27 " --> pdb=" O VAL a 81 " (cutoff:3.500A) removed outlier: 6.633A pdb=" N LEU a 128 " --> pdb=" O ILE a 155 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N ALA a 154 " --> pdb=" O PHE a 179 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'a' and resid 185 through 189 removed outlier: 3.597A pdb=" N ALA a 194 " --> pdb=" O ASP a 189 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'a' and resid 257 through 258 Processing sheet with id=AA5, first strand: chain 'a' and resid 331 through 338 removed outlier: 4.299A pdb=" N ASN a 333 " --> pdb=" O THR a 360 " (cutoff:3.500A) removed outlier: 7.819A pdb=" N THR l 10 " --> pdb=" O PRO g 368 " (cutoff:3.500A) removed outlier: 6.442A pdb=" N PHE g 370 " --> pdb=" O THR l 10 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'f' and resid 8 through 11 removed outlier: 7.432A pdb=" N THR f 10 " --> pdb=" O PRO a 368 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N PHE a 370 " --> pdb=" O THR f 10 " (cutoff:3.500A) removed outlier: 6.512A pdb=" N ASN a 367 " --> pdb=" O VAL A 89 " (cutoff:3.500A) removed outlier: 6.906A pdb=" N LEU A 91 " --> pdb=" O ASN a 367 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N ASN a 369 " --> pdb=" O LEU A 91 " (cutoff:3.500A) removed outlier: 6.648A pdb=" N LEU A 93 " --> pdb=" O ASN a 369 " (cutoff:3.500A) removed outlier: 5.288A pdb=" N ARG a 371 " --> pdb=" O LEU A 93 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N GLY A 95 " --> pdb=" O ARG a 371 " (cutoff:3.500A) removed outlier: 5.582A pdb=" N GLU a 373 " --> pdb=" O GLY A 95 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N ALA A 83 " --> pdb=" O ASP A 90 " (cutoff:3.500A) removed outlier: 6.629A pdb=" N LEU A 92 " --> pdb=" O VAL A 81 " (cutoff:3.500A) removed outlier: 5.796A pdb=" N VAL A 81 " --> pdb=" O LEU A 92 " (cutoff:3.500A) removed outlier: 8.340A pdb=" N SER A 94 " --> pdb=" O VAL A 79 " (cutoff:3.500A) removed outlier: 6.465A pdb=" N VAL A 79 " --> pdb=" O SER A 94 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'G' and resid 4 through 6 Processing sheet with id=AA8, first strand: chain 'M' and resid 150 through 153 removed outlier: 3.903A pdb=" N ALA M 151 " --> pdb=" O SER M 164 " (cutoff:3.500A) removed outlier: 6.071A pdb=" N VAL M 161 " --> pdb=" O ARG M 197 " (cutoff:3.500A) removed outlier: 6.905A pdb=" N THR M 199 " --> pdb=" O VAL M 161 " (cutoff:3.500A) removed outlier: 6.035A pdb=" N ILE M 163 " --> pdb=" O THR M 199 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'M' and resid 207 through 208 Processing sheet with id=AB1, first strand: chain 'M' and resid 211 through 214 removed outlier: 4.119A pdb=" N ALA M 212 " --> pdb=" O ALA M 287 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N THR M 289 " --> pdb=" O ALA M 212 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'B' and resid 3 through 4 Processing sheet with id=AB3, first strand: chain 'b' and resid 8 through 11 removed outlier: 6.765A pdb=" N THR b 8 " --> pdb=" O PHE c 370 " (cutoff:3.500A) removed outlier: 7.640A pdb=" N VAL c 372 " --> pdb=" O THR b 8 " (cutoff:3.500A) removed outlier: 6.651A pdb=" N THR b 10 " --> pdb=" O VAL c 372 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N GLU c 373 " --> pdb=" O LEU C 93 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ALA C 83 " --> pdb=" O ASP C 90 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N LEU C 92 " --> pdb=" O VAL C 81 " (cutoff:3.500A) removed outlier: 5.797A pdb=" N VAL C 81 " --> pdb=" O LEU C 92 " (cutoff:3.500A) removed outlier: 8.339A pdb=" N SER C 94 " --> pdb=" O VAL C 79 " (cutoff:3.500A) removed outlier: 6.465A pdb=" N VAL C 79 " --> pdb=" O SER C 94 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'b' and resid 47 through 49 removed outlier: 6.405A pdb=" N ILE b 27 " --> pdb=" O VAL b 81 " (cutoff:3.500A) removed outlier: 6.632A pdb=" N LEU b 128 " --> pdb=" O ILE b 155 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N ALA b 154 " --> pdb=" O PHE b 179 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'b' and resid 185 through 189 removed outlier: 3.596A pdb=" N ALA b 194 " --> pdb=" O ASP b 189 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'b' and resid 257 through 258 Processing sheet with id=AB7, first strand: chain 'b' and resid 331 through 338 removed outlier: 4.299A pdb=" N ASN b 333 " --> pdb=" O THR b 360 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'f' and resid 47 through 49 removed outlier: 6.405A pdb=" N ILE f 27 " --> pdb=" O VAL f 81 " (cutoff:3.500A) removed outlier: 6.633A pdb=" N LEU f 128 " --> pdb=" O ILE f 155 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N ALA f 154 " --> pdb=" O PHE f 179 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'f' and resid 185 through 189 removed outlier: 3.596A pdb=" N ALA f 194 " --> pdb=" O ASP f 189 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'f' and resid 257 through 258 Processing sheet with id=AC2, first strand: chain 'f' and resid 331 through 338 removed outlier: 4.299A pdb=" N ASN f 333 " --> pdb=" O THR f 360 " (cutoff:3.500A) removed outlier: 7.759A pdb=" N THR k 10 " --> pdb=" O PRO l 368 " (cutoff:3.500A) removed outlier: 6.382A pdb=" N PHE l 370 " --> pdb=" O THR k 10 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'e' and resid 8 through 11 removed outlier: 7.459A pdb=" N THR e 10 " --> pdb=" O PRO f 368 " (cutoff:3.500A) removed outlier: 6.332A pdb=" N PHE f 370 " --> pdb=" O THR e 10 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N GLU f 373 " --> pdb=" O LEU F 93 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N GLY F 95 " --> pdb=" O GLU f 373 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N ALA F 83 " --> pdb=" O ASP F 90 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N LEU F 92 " --> pdb=" O VAL F 81 " (cutoff:3.500A) removed outlier: 5.796A pdb=" N VAL F 81 " --> pdb=" O LEU F 92 " (cutoff:3.500A) removed outlier: 8.340A pdb=" N SER F 94 " --> pdb=" O VAL F 79 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N VAL F 79 " --> pdb=" O SER F 94 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'e' and resid 47 through 49 removed outlier: 6.405A pdb=" N ILE e 27 " --> pdb=" O VAL e 81 " (cutoff:3.500A) removed outlier: 6.633A pdb=" N LEU e 128 " --> pdb=" O ILE e 155 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N ALA e 154 " --> pdb=" O PHE e 179 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'e' and resid 185 through 189 removed outlier: 3.596A pdb=" N ALA e 194 " --> pdb=" O ASP e 189 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'e' and resid 257 through 258 Processing sheet with id=AC7, first strand: chain 'e' and resid 331 through 338 removed outlier: 4.298A pdb=" N ASN e 333 " --> pdb=" O THR e 360 " (cutoff:3.500A) removed outlier: 7.783A pdb=" N THR j 10 " --> pdb=" O PRO k 368 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N PHE k 370 " --> pdb=" O THR j 10 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'd' and resid 8 through 11 removed outlier: 7.449A pdb=" N THR d 10 " --> pdb=" O PRO e 368 " (cutoff:3.500A) removed outlier: 6.327A pdb=" N PHE e 370 " --> pdb=" O THR d 10 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N GLU e 373 " --> pdb=" O LEU E 93 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N GLY E 95 " --> pdb=" O GLU e 373 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ALA E 83 " --> pdb=" O ASP E 90 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N LEU E 92 " --> pdb=" O VAL E 81 " (cutoff:3.500A) removed outlier: 5.796A pdb=" N VAL E 81 " --> pdb=" O LEU E 92 " (cutoff:3.500A) removed outlier: 8.340A pdb=" N SER E 94 " --> pdb=" O VAL E 79 " (cutoff:3.500A) removed outlier: 6.465A pdb=" N VAL E 79 " --> pdb=" O SER E 94 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'd' and resid 47 through 49 removed outlier: 6.405A pdb=" N ILE d 27 " --> pdb=" O VAL d 81 " (cutoff:3.500A) removed outlier: 6.632A pdb=" N LEU d 128 " --> pdb=" O ILE d 155 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N ALA d 154 " --> pdb=" O PHE d 179 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'd' and resid 185 through 189 removed outlier: 3.597A pdb=" N ALA d 194 " --> pdb=" O ASP d 189 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'd' and resid 257 through 258 Processing sheet with id=AD3, first strand: chain 'd' and resid 331 through 338 removed outlier: 4.299A pdb=" N ASN d 333 " --> pdb=" O THR d 360 " (cutoff:3.500A) removed outlier: 5.916A pdb=" N VAL d 353 " --> pdb=" O ASN j 369 " (cutoff:3.500A) removed outlier: 7.489A pdb=" N ARG j 371 " --> pdb=" O VAL d 353 " (cutoff:3.500A) removed outlier: 6.491A pdb=" N TRP d 355 " --> pdb=" O ARG j 371 " (cutoff:3.500A) removed outlier: 7.670A pdb=" N GLU j 373 " --> pdb=" O TRP d 355 " (cutoff:3.500A) removed outlier: 6.272A pdb=" N ILE d 357 " --> pdb=" O GLU j 373 " (cutoff:3.500A) removed outlier: 7.811A pdb=" N THR i 10 " --> pdb=" O PRO j 368 " (cutoff:3.500A) removed outlier: 6.439A pdb=" N PHE j 370 " --> pdb=" O THR i 10 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'c' and resid 8 through 11 removed outlier: 7.594A pdb=" N THR c 10 " --> pdb=" O PRO d 368 " (cutoff:3.500A) removed outlier: 6.498A pdb=" N PHE d 370 " --> pdb=" O THR c 10 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N GLU d 373 " --> pdb=" O LEU D 93 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N GLY D 95 " --> pdb=" O GLU d 373 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ALA D 83 " --> pdb=" O ASP D 90 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N LEU D 92 " --> pdb=" O VAL D 81 " (cutoff:3.500A) removed outlier: 5.797A pdb=" N VAL D 81 " --> pdb=" O LEU D 92 " (cutoff:3.500A) removed outlier: 8.340A pdb=" N SER D 94 " --> pdb=" O VAL D 79 " (cutoff:3.500A) removed outlier: 6.465A pdb=" N VAL D 79 " --> pdb=" O SER D 94 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'c' and resid 47 through 49 removed outlier: 6.405A pdb=" N ILE c 27 " --> pdb=" O VAL c 81 " (cutoff:3.500A) removed outlier: 6.633A pdb=" N LEU c 128 " --> pdb=" O ILE c 155 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N ALA c 154 " --> pdb=" O PHE c 179 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'c' and resid 185 through 189 removed outlier: 3.596A pdb=" N ALA c 194 " --> pdb=" O ASP c 189 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'c' and resid 257 through 258 Processing sheet with id=AD8, first strand: chain 'c' and resid 331 through 338 removed outlier: 4.299A pdb=" N ASN c 333 " --> pdb=" O THR c 360 " (cutoff:3.500A) removed outlier: 5.965A pdb=" N VAL c 353 " --> pdb=" O ASN i 369 " (cutoff:3.500A) removed outlier: 7.633A pdb=" N ARG i 371 " --> pdb=" O VAL c 353 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N TRP c 355 " --> pdb=" O ARG i 371 " (cutoff:3.500A) removed outlier: 7.857A pdb=" N GLU i 373 " --> pdb=" O TRP c 355 " (cutoff:3.500A) removed outlier: 6.528A pdb=" N ILE c 357 " --> pdb=" O GLU i 373 " (cutoff:3.500A) removed outlier: 6.433A pdb=" N THR h 8 " --> pdb=" O PHE i 370 " (cutoff:3.500A) removed outlier: 7.521A pdb=" N VAL i 372 " --> pdb=" O THR h 8 " (cutoff:3.500A) removed outlier: 6.191A pdb=" N THR h 10 " --> pdb=" O VAL i 372 " (cutoff:3.500A) removed outlier: 7.990A pdb=" N VAL i 374 " --> pdb=" O THR h 10 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'A' and resid 3 through 4 Processing sheet with id=AE1, first strand: chain 'F' and resid 3 through 4 Processing sheet with id=AE2, first strand: chain 'E' and resid 3 through 4 Processing sheet with id=AE3, first strand: chain 'D' and resid 3 through 4 Processing sheet with id=AE4, first strand: chain 'C' and resid 3 through 4 Processing sheet with id=AE5, first strand: chain 'N' and resid 150 through 153 removed outlier: 3.903A pdb=" N ALA N 151 " --> pdb=" O SER N 164 " (cutoff:3.500A) removed outlier: 6.071A pdb=" N VAL N 161 " --> pdb=" O ARG N 197 " (cutoff:3.500A) removed outlier: 6.905A pdb=" N THR N 199 " --> pdb=" O VAL N 161 " (cutoff:3.500A) removed outlier: 6.035A pdb=" N ILE N 163 " --> pdb=" O THR N 199 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'N' and resid 207 through 208 Processing sheet with id=AE7, first strand: chain 'N' and resid 211 through 214 removed outlier: 4.119A pdb=" N ALA N 212 " --> pdb=" O ALA N 287 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N THR N 289 " --> pdb=" O ALA N 212 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'R' and resid 150 through 153 removed outlier: 3.903A pdb=" N ALA R 151 " --> pdb=" O SER R 164 " (cutoff:3.500A) removed outlier: 6.070A pdb=" N VAL R 161 " --> pdb=" O ARG R 197 " (cutoff:3.500A) removed outlier: 6.905A pdb=" N THR R 199 " --> pdb=" O VAL R 161 " (cutoff:3.500A) removed outlier: 6.035A pdb=" N ILE R 163 " --> pdb=" O THR R 199 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'R' and resid 207 through 208 Processing sheet with id=AF1, first strand: chain 'R' and resid 211 through 214 removed outlier: 4.120A pdb=" N ALA R 212 " --> pdb=" O ALA R 287 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N THR R 289 " --> pdb=" O ALA R 212 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'Q' and resid 150 through 153 removed outlier: 3.904A pdb=" N ALA Q 151 " --> pdb=" O SER Q 164 " (cutoff:3.500A) removed outlier: 6.071A pdb=" N VAL Q 161 " --> pdb=" O ARG Q 197 " (cutoff:3.500A) removed outlier: 6.905A pdb=" N THR Q 199 " --> pdb=" O VAL Q 161 " (cutoff:3.500A) removed outlier: 6.035A pdb=" N ILE Q 163 " --> pdb=" O THR Q 199 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'Q' and resid 207 through 208 Processing sheet with id=AF4, first strand: chain 'Q' and resid 211 through 214 removed outlier: 4.120A pdb=" N ALA Q 212 " --> pdb=" O ALA Q 287 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N THR Q 289 " --> pdb=" O ALA Q 212 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'P' and resid 150 through 153 removed outlier: 3.903A pdb=" N ALA P 151 " --> pdb=" O SER P 164 " (cutoff:3.500A) removed outlier: 6.071A pdb=" N VAL P 161 " --> pdb=" O ARG P 197 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N THR P 199 " --> pdb=" O VAL P 161 " (cutoff:3.500A) removed outlier: 6.035A pdb=" N ILE P 163 " --> pdb=" O THR P 199 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'P' and resid 207 through 208 Processing sheet with id=AF7, first strand: chain 'P' and resid 211 through 214 removed outlier: 4.120A pdb=" N ALA P 212 " --> pdb=" O ALA P 287 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N THR P 289 " --> pdb=" O ALA P 212 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'O' and resid 150 through 153 removed outlier: 3.903A pdb=" N ALA O 151 " --> pdb=" O SER O 164 " (cutoff:3.500A) removed outlier: 6.071A pdb=" N VAL O 161 " --> pdb=" O ARG O 197 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N THR O 199 " --> pdb=" O VAL O 161 " (cutoff:3.500A) removed outlier: 6.035A pdb=" N ILE O 163 " --> pdb=" O THR O 199 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'O' and resid 207 through 208 Processing sheet with id=AG1, first strand: chain 'O' and resid 211 through 214 removed outlier: 4.119A pdb=" N ALA O 212 " --> pdb=" O ALA O 287 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N THR O 289 " --> pdb=" O ALA O 212 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'H' and resid 4 through 6 Processing sheet with id=AG3, first strand: chain 'L' and resid 4 through 6 Processing sheet with id=AG4, first strand: chain 'K' and resid 4 through 6 Processing sheet with id=AG5, first strand: chain 'J' and resid 4 through 6 Processing sheet with id=AG6, first strand: chain 'I' and resid 4 through 6 Processing sheet with id=AG7, first strand: chain 'g' and resid 47 through 49 removed outlier: 6.194A pdb=" N GLY g 28 " --> pdb=" O VAL g 129 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'g' and resid 32 through 33 Processing sheet with id=AG9, first strand: chain 'g' and resid 186 through 188 Processing sheet with id=AH1, first strand: chain 'g' and resid 257 through 258 Processing sheet with id=AH2, first strand: chain 'g' and resid 331 through 338 removed outlier: 4.505A pdb=" N ASN g 333 " --> pdb=" O THR g 360 " (cutoff:3.500A) removed outlier: 5.946A pdb=" N VAL g 353 " --> pdb=" O ASN m 369 " (cutoff:3.500A) removed outlier: 7.659A pdb=" N ARG m 371 " --> pdb=" O VAL g 353 " (cutoff:3.500A) removed outlier: 6.770A pdb=" N TRP g 355 " --> pdb=" O ARG m 371 " (cutoff:3.500A) removed outlier: 7.900A pdb=" N GLU m 373 " --> pdb=" O TRP g 355 " (cutoff:3.500A) removed outlier: 6.624A pdb=" N ILE g 357 " --> pdb=" O GLU m 373 " (cutoff:3.500A) removed outlier: 7.727A pdb=" N THR r 10 " --> pdb=" O PRO m 368 " (cutoff:3.500A) removed outlier: 6.322A pdb=" N PHE m 370 " --> pdb=" O THR r 10 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'S' and resid 152 through 153 removed outlier: 3.824A pdb=" N VAL S 161 " --> pdb=" O ALA S 195 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'S' and resid 263 through 266 removed outlier: 4.131A pdb=" N ARG S 263 " --> pdb=" O TYR S 215 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N THR S 289 " --> pdb=" O ALA S 212 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N LEU S 214 " --> pdb=" O THR S 289 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'h' and resid 47 through 49 removed outlier: 6.194A pdb=" N GLY h 28 " --> pdb=" O VAL h 129 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'h' and resid 32 through 33 Processing sheet with id=AH7, first strand: chain 'h' and resid 186 through 188 Processing sheet with id=AH8, first strand: chain 'h' and resid 257 through 258 Processing sheet with id=AH9, first strand: chain 'h' and resid 331 through 338 removed outlier: 4.505A pdb=" N ASN h 333 " --> pdb=" O THR h 360 " (cutoff:3.500A) removed outlier: 5.824A pdb=" N VAL h 353 " --> pdb=" O ASN n 369 " (cutoff:3.500A) removed outlier: 7.552A pdb=" N ARG n 371 " --> pdb=" O VAL h 353 " (cutoff:3.500A) removed outlier: 6.648A pdb=" N TRP h 355 " --> pdb=" O ARG n 371 " (cutoff:3.500A) removed outlier: 7.772A pdb=" N GLU n 373 " --> pdb=" O TRP h 355 " (cutoff:3.500A) removed outlier: 6.497A pdb=" N ILE h 357 " --> pdb=" O GLU n 373 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N THR m 8 " --> pdb=" O PRO n 368 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'l' and resid 47 through 49 removed outlier: 6.194A pdb=" N GLY l 28 " --> pdb=" O VAL l 129 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'l' and resid 32 through 33 Processing sheet with id=AI3, first strand: chain 'l' and resid 186 through 188 Processing sheet with id=AI4, first strand: chain 'l' and resid 257 through 258 Processing sheet with id=AI5, first strand: chain 'l' and resid 331 through 338 removed outlier: 4.506A pdb=" N ASN l 333 " --> pdb=" O THR l 360 " (cutoff:3.500A) removed outlier: 5.842A pdb=" N VAL l 353 " --> pdb=" O ASN r 369 " (cutoff:3.500A) removed outlier: 7.576A pdb=" N ARG r 371 " --> pdb=" O VAL l 353 " (cutoff:3.500A) removed outlier: 6.695A pdb=" N TRP l 355 " --> pdb=" O ARG r 371 " (cutoff:3.500A) removed outlier: 7.823A pdb=" N GLU r 373 " --> pdb=" O TRP l 355 " (cutoff:3.500A) removed outlier: 6.566A pdb=" N ILE l 357 " --> pdb=" O GLU r 373 " (cutoff:3.500A) removed outlier: 7.740A pdb=" N THR q 10 " --> pdb=" O PRO r 368 " (cutoff:3.500A) removed outlier: 6.341A pdb=" N PHE r 370 " --> pdb=" O THR q 10 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'k' and resid 47 through 49 removed outlier: 6.195A pdb=" N GLY k 28 " --> pdb=" O VAL k 129 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'k' and resid 32 through 33 Processing sheet with id=AI8, first strand: chain 'k' and resid 186 through 188 Processing sheet with id=AI9, first strand: chain 'k' and resid 257 through 258 Processing sheet with id=AJ1, first strand: chain 'k' and resid 331 through 338 removed outlier: 4.506A pdb=" N ASN k 333 " --> pdb=" O THR k 360 " (cutoff:3.500A) removed outlier: 5.903A pdb=" N VAL k 353 " --> pdb=" O ASN q 369 " (cutoff:3.500A) removed outlier: 7.632A pdb=" N ARG q 371 " --> pdb=" O VAL k 353 " (cutoff:3.500A) removed outlier: 6.736A pdb=" N TRP k 355 " --> pdb=" O ARG q 371 " (cutoff:3.500A) removed outlier: 7.861A pdb=" N GLU q 373 " --> pdb=" O TRP k 355 " (cutoff:3.500A) removed outlier: 6.592A pdb=" N ILE k 357 " --> pdb=" O GLU q 373 " (cutoff:3.500A) removed outlier: 7.813A pdb=" N THR p 10 " --> pdb=" O PRO q 368 " (cutoff:3.500A) removed outlier: 6.427A pdb=" N PHE q 370 " --> pdb=" O THR p 10 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'j' and resid 47 through 49 removed outlier: 6.194A pdb=" N GLY j 28 " --> pdb=" O VAL j 129 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'j' and resid 32 through 33 Processing sheet with id=AJ4, first strand: chain 'j' and resid 186 through 188 Processing sheet with id=AJ5, first strand: chain 'j' and resid 257 through 258 Processing sheet with id=AJ6, first strand: chain 'j' and resid 331 through 338 removed outlier: 4.506A pdb=" N ASN j 333 " --> pdb=" O THR j 360 " (cutoff:3.500A) removed outlier: 6.074A pdb=" N VAL j 353 " --> pdb=" O ASN p 369 " (cutoff:3.500A) removed outlier: 7.753A pdb=" N ARG p 371 " --> pdb=" O VAL j 353 " (cutoff:3.500A) removed outlier: 6.844A pdb=" N TRP j 355 " --> pdb=" O ARG p 371 " (cutoff:3.500A) removed outlier: 7.978A pdb=" N GLU p 373 " --> pdb=" O TRP j 355 " (cutoff:3.500A) removed outlier: 6.699A pdb=" N ILE j 357 " --> pdb=" O GLU p 373 " (cutoff:3.500A) removed outlier: 7.835A pdb=" N THR o 10 " --> pdb=" O PRO p 368 " (cutoff:3.500A) removed outlier: 6.446A pdb=" N PHE p 370 " --> pdb=" O THR o 10 " (cutoff:3.500A) Processing sheet with id=AJ7, first strand: chain 'i' and resid 47 through 49 removed outlier: 6.193A pdb=" N GLY i 28 " --> pdb=" O VAL i 129 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'i' and resid 32 through 33 Processing sheet with id=AJ9, first strand: chain 'i' and resid 186 through 188 Processing sheet with id=AK1, first strand: chain 'i' and resid 257 through 258 Processing sheet with id=AK2, first strand: chain 'i' and resid 331 through 338 removed outlier: 4.505A pdb=" N ASN i 333 " --> pdb=" O THR i 360 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N THR n 8 " --> pdb=" O PRO o 368 " (cutoff:3.500A) Processing sheet with id=AK3, first strand: chain 'T' and resid 152 through 153 removed outlier: 3.824A pdb=" N VAL T 161 " --> pdb=" O ALA T 195 " (cutoff:3.500A) Processing sheet with id=AK4, first strand: chain 'T' and resid 263 through 266 removed outlier: 4.131A pdb=" N ARG T 263 " --> pdb=" O TYR T 215 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N THR T 289 " --> pdb=" O ALA T 212 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N LEU T 214 " --> pdb=" O THR T 289 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'X' and resid 152 through 153 removed outlier: 3.825A pdb=" N VAL X 161 " --> pdb=" O ALA X 195 " (cutoff:3.500A) Processing sheet with id=AK6, first strand: chain 'X' and resid 263 through 266 removed outlier: 4.132A pdb=" N ARG X 263 " --> pdb=" O TYR X 215 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N THR X 289 " --> pdb=" O ALA X 212 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N LEU X 214 " --> pdb=" O THR X 289 " (cutoff:3.500A) Processing sheet with id=AK7, first strand: chain 'W' and resid 152 through 153 removed outlier: 3.825A pdb=" N VAL W 161 " --> pdb=" O ALA W 195 " (cutoff:3.500A) Processing sheet with id=AK8, first strand: chain 'W' and resid 263 through 266 removed outlier: 4.130A pdb=" N ARG W 263 " --> pdb=" O TYR W 215 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N THR W 289 " --> pdb=" O ALA W 212 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N LEU W 214 " --> pdb=" O THR W 289 " (cutoff:3.500A) Processing sheet with id=AK9, first strand: chain 'V' and resid 152 through 153 removed outlier: 3.824A pdb=" N VAL V 161 " --> pdb=" O ALA V 195 " (cutoff:3.500A) Processing sheet with id=AL1, first strand: chain 'V' and resid 263 through 266 removed outlier: 4.131A pdb=" N ARG V 263 " --> pdb=" O TYR V 215 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N THR V 289 " --> pdb=" O ALA V 212 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N LEU V 214 " --> pdb=" O THR V 289 " (cutoff:3.500A) Processing sheet with id=AL2, first strand: chain 'U' and resid 152 through 153 removed outlier: 3.824A pdb=" N VAL U 161 " --> pdb=" O ALA U 195 " (cutoff:3.500A) Processing sheet with id=AL3, first strand: chain 'U' and resid 263 through 266 removed outlier: 4.131A pdb=" N ARG U 263 " --> pdb=" O TYR U 215 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N THR U 289 " --> pdb=" O ALA U 212 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N LEU U 214 " --> pdb=" O THR U 289 " (cutoff:3.500A) Processing sheet with id=AL4, first strand: chain 'm' and resid 47 through 49 removed outlier: 6.373A pdb=" N LEU m 128 " --> pdb=" O ILE m 155 " (cutoff:3.500A) Processing sheet with id=AL5, first strand: chain 'm' and resid 194 through 198 removed outlier: 7.390A pdb=" N TRP m 188 " --> pdb=" O VAL m 229 " (cutoff:3.500A) removed outlier: 8.397A pdb=" N VAL m 229 " --> pdb=" O TRP m 188 " (cutoff:3.500A) Processing sheet with id=AL6, first strand: chain 'm' and resid 257 through 258 Processing sheet with id=AL7, first strand: chain 'm' and resid 331 through 338 removed outlier: 4.450A pdb=" N ASN m 333 " --> pdb=" O THR m 360 " (cutoff:3.500A) removed outlier: 6.003A pdb=" N VAL m 353 " --> pdb=" O ASN s 369 " (cutoff:3.500A) removed outlier: 7.548A pdb=" N ARG s 371 " --> pdb=" O VAL m 353 " (cutoff:3.500A) removed outlier: 6.731A pdb=" N TRP m 355 " --> pdb=" O ARG s 371 " (cutoff:3.500A) removed outlier: 7.786A pdb=" N GLU s 373 " --> pdb=" O TRP m 355 " (cutoff:3.500A) removed outlier: 6.416A pdb=" N ILE m 357 " --> pdb=" O GLU s 373 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N THR x 10 " --> pdb=" O PRO s 368 " (cutoff:3.500A) removed outlier: 6.347A pdb=" N PHE s 370 " --> pdb=" O THR x 10 " (cutoff:3.500A) Processing sheet with id=AL8, first strand: chain 'n' and resid 47 through 49 removed outlier: 6.372A pdb=" N LEU n 128 " --> pdb=" O ILE n 155 " (cutoff:3.500A) Processing sheet with id=AL9, first strand: chain 'n' and resid 194 through 198 removed outlier: 7.390A pdb=" N TRP n 188 " --> pdb=" O VAL n 229 " (cutoff:3.500A) removed outlier: 8.397A pdb=" N VAL n 229 " --> pdb=" O TRP n 188 " (cutoff:3.500A) Processing sheet with id=AM1, first strand: chain 'n' and resid 257 through 258 Processing sheet with id=AM2, first strand: chain 'n' and resid 331 through 338 removed outlier: 4.450A pdb=" N ASN n 333 " --> pdb=" O THR n 360 " (cutoff:3.500A) removed outlier: 6.048A pdb=" N VAL n 353 " --> pdb=" O ASN t 369 " (cutoff:3.500A) removed outlier: 7.627A pdb=" N ARG t 371 " --> pdb=" O VAL n 353 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N TRP n 355 " --> pdb=" O ARG t 371 " (cutoff:3.500A) removed outlier: 7.864A pdb=" N GLU t 373 " --> pdb=" O TRP n 355 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N ILE n 357 " --> pdb=" O GLU t 373 " (cutoff:3.500A) Processing sheet with id=AM3, first strand: chain 's' and resid 47 through 49 removed outlier: 6.445A pdb=" N ILE s 27 " --> pdb=" O VAL s 81 " (cutoff:3.500A) removed outlier: 6.037A pdb=" N GLY s 28 " --> pdb=" O VAL s 129 " (cutoff:3.500A) removed outlier: 6.541A pdb=" N LEU s 128 " --> pdb=" O ILE s 155 " (cutoff:3.500A) Processing sheet with id=AM4, first strand: chain 's' and resid 194 through 197 removed outlier: 7.224A pdb=" N TRP s 188 " --> pdb=" O VAL s 229 " (cutoff:3.500A) removed outlier: 8.378A pdb=" N VAL s 229 " --> pdb=" O TRP s 188 " (cutoff:3.500A) Processing sheet with id=AM5, first strand: chain 's' and resid 257 through 258 Processing sheet with id=AM6, first strand: chain 's' and resid 331 through 338 removed outlier: 7.022A pdb=" N THR s 360 " --> pdb=" O ILE s 332 " (cutoff:3.500A) removed outlier: 4.638A pdb=" N PHE s 334 " --> pdb=" O ARG s 358 " (cutoff:3.500A) removed outlier: 6.826A pdb=" N ARG s 358 " --> pdb=" O PHE s 334 " (cutoff:3.500A) removed outlier: 4.386A pdb=" N VAL s 336 " --> pdb=" O ASN s 356 " (cutoff:3.500A) removed outlier: 6.957A pdb=" N ASN s 356 " --> pdb=" O VAL s 336 " (cutoff:3.500A) Processing sheet with id=AM7, first strand: chain 'r' and resid 47 through 49 removed outlier: 6.372A pdb=" N LEU r 128 " --> pdb=" O ILE r 155 " (cutoff:3.500A) Processing sheet with id=AM8, first strand: chain 'r' and resid 194 through 198 removed outlier: 7.390A pdb=" N TRP r 188 " --> pdb=" O VAL r 229 " (cutoff:3.500A) removed outlier: 8.397A pdb=" N VAL r 229 " --> pdb=" O TRP r 188 " (cutoff:3.500A) Processing sheet with id=AM9, first strand: chain 'r' and resid 257 through 258 Processing sheet with id=AN1, first strand: chain 'r' and resid 331 through 338 removed outlier: 4.449A pdb=" N ASN r 333 " --> pdb=" O THR r 360 " (cutoff:3.500A) removed outlier: 6.066A pdb=" N VAL r 353 " --> pdb=" O ASN x 369 " (cutoff:3.500A) removed outlier: 7.635A pdb=" N ARG x 371 " --> pdb=" O VAL r 353 " (cutoff:3.500A) removed outlier: 6.829A pdb=" N TRP r 355 " --> pdb=" O ARG x 371 " (cutoff:3.500A) removed outlier: 7.882A pdb=" N GLU x 373 " --> pdb=" O TRP r 355 " (cutoff:3.500A) removed outlier: 6.517A pdb=" N ILE r 357 " --> pdb=" O GLU x 373 " (cutoff:3.500A) removed outlier: 7.531A pdb=" N THR w 10 " --> pdb=" O PRO x 368 " (cutoff:3.500A) removed outlier: 6.259A pdb=" N PHE x 370 " --> pdb=" O THR w 10 " (cutoff:3.500A) Processing sheet with id=AN2, first strand: chain 'q' and resid 47 through 49 removed outlier: 6.372A pdb=" N LEU q 128 " --> pdb=" O ILE q 155 " (cutoff:3.500A) Processing sheet with id=AN3, first strand: chain 'q' and resid 194 through 198 removed outlier: 7.390A pdb=" N TRP q 188 " --> pdb=" O VAL q 229 " (cutoff:3.500A) removed outlier: 8.398A pdb=" N VAL q 229 " --> pdb=" O TRP q 188 " (cutoff:3.500A) Processing sheet with id=AN4, first strand: chain 'q' and resid 257 through 258 Processing sheet with id=AN5, first strand: chain 'q' and resid 331 through 338 removed outlier: 4.450A pdb=" N ASN q 333 " --> pdb=" O THR q 360 " (cutoff:3.500A) removed outlier: 6.050A pdb=" N VAL q 353 " --> pdb=" O ASN w 369 " (cutoff:3.500A) removed outlier: 7.608A pdb=" N ARG w 371 " --> pdb=" O VAL q 353 " (cutoff:3.500A) removed outlier: 6.796A pdb=" N TRP q 355 " --> pdb=" O ARG w 371 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N GLU w 373 " --> pdb=" O TRP q 355 " (cutoff:3.500A) removed outlier: 6.488A pdb=" N ILE q 357 " --> pdb=" O GLU w 373 " (cutoff:3.500A) removed outlier: 7.632A pdb=" N THR v 10 " --> pdb=" O PRO w 368 " (cutoff:3.500A) removed outlier: 6.372A pdb=" N PHE w 370 " --> pdb=" O THR v 10 " (cutoff:3.500A) Processing sheet with id=AN6, first strand: chain 'p' and resid 47 through 49 removed outlier: 6.372A pdb=" N LEU p 128 " --> pdb=" O ILE p 155 " (cutoff:3.500A) Processing sheet with id=AN7, first strand: chain 'p' and resid 194 through 198 removed outlier: 7.389A pdb=" N TRP p 188 " --> pdb=" O VAL p 229 " (cutoff:3.500A) removed outlier: 8.398A pdb=" N VAL p 229 " --> pdb=" O TRP p 188 " (cutoff:3.500A) Processing sheet with id=AN8, first strand: chain 'p' and resid 257 through 258 Processing sheet with id=AN9, first strand: chain 'p' and resid 331 through 338 removed outlier: 4.450A pdb=" N ASN p 333 " --> pdb=" O THR p 360 " (cutoff:3.500A) removed outlier: 6.054A pdb=" N VAL p 353 " --> pdb=" O ASN v 369 " (cutoff:3.500A) removed outlier: 7.620A pdb=" N ARG v 371 " --> pdb=" O VAL p 353 " (cutoff:3.500A) removed outlier: 6.807A pdb=" N TRP p 355 " --> pdb=" O ARG v 371 " (cutoff:3.500A) removed outlier: 7.855A pdb=" N GLU v 373 " --> pdb=" O TRP p 355 " (cutoff:3.500A) removed outlier: 6.498A pdb=" N ILE p 357 " --> pdb=" O GLU v 373 " (cutoff:3.500A) removed outlier: 7.623A pdb=" N THR u 10 " --> pdb=" O PRO v 368 " (cutoff:3.500A) removed outlier: 6.368A pdb=" N PHE v 370 " --> pdb=" O THR u 10 " (cutoff:3.500A) Processing sheet with id=AO1, first strand: chain 'o' and resid 47 through 49 removed outlier: 6.372A pdb=" N LEU o 128 " --> pdb=" O ILE o 155 " (cutoff:3.500A) Processing sheet with id=AO2, first strand: chain 'o' and resid 194 through 198 removed outlier: 7.390A pdb=" N TRP o 188 " --> pdb=" O VAL o 229 " (cutoff:3.500A) removed outlier: 8.397A pdb=" N VAL o 229 " --> pdb=" O TRP o 188 " (cutoff:3.500A) Processing sheet with id=AO3, first strand: chain 'o' and resid 257 through 258 Processing sheet with id=AO4, first strand: chain 'o' and resid 331 through 338 removed outlier: 4.449A pdb=" N ASN o 333 " --> pdb=" O THR o 360 " (cutoff:3.500A) removed outlier: 6.073A pdb=" N VAL o 353 " --> pdb=" O ASN u 369 " (cutoff:3.500A) removed outlier: 7.616A pdb=" N ARG u 371 " --> pdb=" O VAL o 353 " (cutoff:3.500A) removed outlier: 6.790A pdb=" N TRP o 355 " --> pdb=" O ARG u 371 " (cutoff:3.500A) removed outlier: 7.840A pdb=" N GLU u 373 " --> pdb=" O TRP o 355 " (cutoff:3.500A) removed outlier: 6.471A pdb=" N ILE o 357 " --> pdb=" O GLU u 373 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N THR t 8 " --> pdb=" O PRO u 368 " (cutoff:3.500A) Processing sheet with id=AO5, first strand: chain 't' and resid 47 through 49 removed outlier: 6.445A pdb=" N ILE t 27 " --> pdb=" O VAL t 81 " (cutoff:3.500A) removed outlier: 6.038A pdb=" N GLY t 28 " --> pdb=" O VAL t 129 " (cutoff:3.500A) removed outlier: 6.541A pdb=" N LEU t 128 " --> pdb=" O ILE t 155 " (cutoff:3.500A) Processing sheet with id=AO6, first strand: chain 't' and resid 194 through 197 removed outlier: 7.224A pdb=" N TRP t 188 " --> pdb=" O VAL t 229 " (cutoff:3.500A) removed outlier: 8.377A pdb=" N VAL t 229 " --> pdb=" O TRP t 188 " (cutoff:3.500A) Processing sheet with id=AO7, first strand: chain 't' and resid 257 through 258 Processing sheet with id=AO8, first strand: chain 't' and resid 331 through 338 removed outlier: 7.022A pdb=" N THR t 360 " --> pdb=" O ILE t 332 " (cutoff:3.500A) removed outlier: 4.639A pdb=" N PHE t 334 " --> pdb=" O ARG t 358 " (cutoff:3.500A) removed outlier: 6.825A pdb=" N ARG t 358 " --> pdb=" O PHE t 334 " (cutoff:3.500A) removed outlier: 4.386A pdb=" N VAL t 336 " --> pdb=" O ASN t 356 " (cutoff:3.500A) removed outlier: 6.957A pdb=" N ASN t 356 " --> pdb=" O VAL t 336 " (cutoff:3.500A) Processing sheet with id=AO9, first strand: chain 'x' and resid 47 through 49 removed outlier: 6.446A pdb=" N ILE x 27 " --> pdb=" O VAL x 81 " (cutoff:3.500A) removed outlier: 6.038A pdb=" N GLY x 28 " --> pdb=" O VAL x 129 " (cutoff:3.500A) removed outlier: 6.540A pdb=" N LEU x 128 " --> pdb=" O ILE x 155 " (cutoff:3.500A) Processing sheet with id=AP1, first strand: chain 'x' and resid 194 through 197 removed outlier: 7.224A pdb=" N TRP x 188 " --> pdb=" O VAL x 229 " (cutoff:3.500A) removed outlier: 8.377A pdb=" N VAL x 229 " --> pdb=" O TRP x 188 " (cutoff:3.500A) Processing sheet with id=AP2, first strand: chain 'x' and resid 257 through 258 Processing sheet with id=AP3, first strand: chain 'x' and resid 331 through 338 removed outlier: 7.022A pdb=" N THR x 360 " --> pdb=" O ILE x 332 " (cutoff:3.500A) removed outlier: 4.640A pdb=" N PHE x 334 " --> pdb=" O ARG x 358 " (cutoff:3.500A) removed outlier: 6.825A pdb=" N ARG x 358 " --> pdb=" O PHE x 334 " (cutoff:3.500A) removed outlier: 4.386A pdb=" N VAL x 336 " --> pdb=" O ASN x 356 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N ASN x 356 " --> pdb=" O VAL x 336 " (cutoff:3.500A) Processing sheet with id=AP4, first strand: chain 'w' and resid 47 through 49 removed outlier: 6.446A pdb=" N ILE w 27 " --> pdb=" O VAL w 81 " (cutoff:3.500A) removed outlier: 6.037A pdb=" N GLY w 28 " --> pdb=" O VAL w 129 " (cutoff:3.500A) removed outlier: 6.541A pdb=" N LEU w 128 " --> pdb=" O ILE w 155 " (cutoff:3.500A) Processing sheet with id=AP5, first strand: chain 'w' and resid 194 through 197 removed outlier: 7.224A pdb=" N TRP w 188 " --> pdb=" O VAL w 229 " (cutoff:3.500A) removed outlier: 8.378A pdb=" N VAL w 229 " --> pdb=" O TRP w 188 " (cutoff:3.500A) Processing sheet with id=AP6, first strand: chain 'w' and resid 257 through 258 Processing sheet with id=AP7, first strand: chain 'w' and resid 331 through 338 removed outlier: 7.022A pdb=" N THR w 360 " --> pdb=" O ILE w 332 " (cutoff:3.500A) removed outlier: 4.639A pdb=" N PHE w 334 " --> pdb=" O ARG w 358 " (cutoff:3.500A) removed outlier: 6.826A pdb=" N ARG w 358 " --> pdb=" O PHE w 334 " (cutoff:3.500A) removed outlier: 4.386A pdb=" N VAL w 336 " --> pdb=" O ASN w 356 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N ASN w 356 " --> pdb=" O VAL w 336 " (cutoff:3.500A) Processing sheet with id=AP8, first strand: chain 'v' and resid 47 through 49 removed outlier: 6.445A pdb=" N ILE v 27 " --> pdb=" O VAL v 81 " (cutoff:3.500A) removed outlier: 6.037A pdb=" N GLY v 28 " --> pdb=" O VAL v 129 " (cutoff:3.500A) removed outlier: 6.540A pdb=" N LEU v 128 " --> pdb=" O ILE v 155 " (cutoff:3.500A) Processing sheet with id=AP9, first strand: chain 'v' and resid 32 through 33 Processing sheet with id=AQ1, first strand: chain 'v' and resid 194 through 197 removed outlier: 7.223A pdb=" N TRP v 188 " --> pdb=" O VAL v 229 " (cutoff:3.500A) removed outlier: 8.378A pdb=" N VAL v 229 " --> pdb=" O TRP v 188 " (cutoff:3.500A) Processing sheet with id=AQ2, first strand: chain 'v' and resid 257 through 258 Processing sheet with id=AQ3, first strand: chain 'v' and resid 331 through 338 removed outlier: 7.023A pdb=" N THR v 360 " --> pdb=" O ILE v 332 " (cutoff:3.500A) removed outlier: 4.639A pdb=" N PHE v 334 " --> pdb=" O ARG v 358 " (cutoff:3.500A) removed outlier: 6.826A pdb=" N ARG v 358 " --> pdb=" O PHE v 334 " (cutoff:3.500A) removed outlier: 4.385A pdb=" N VAL v 336 " --> pdb=" O ASN v 356 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N ASN v 356 " --> pdb=" O VAL v 336 " (cutoff:3.500A) Processing sheet with id=AQ4, first strand: chain 'u' and resid 47 through 49 removed outlier: 6.446A pdb=" N ILE u 27 " --> pdb=" O VAL u 81 " (cutoff:3.500A) removed outlier: 6.038A pdb=" N GLY u 28 " --> pdb=" O VAL u 129 " (cutoff:3.500A) removed outlier: 6.541A pdb=" N LEU u 128 " --> pdb=" O ILE u 155 " (cutoff:3.500A) Processing sheet with id=AQ5, first strand: chain 'u' and resid 194 through 197 removed outlier: 7.224A pdb=" N TRP u 188 " --> pdb=" O VAL u 229 " (cutoff:3.500A) removed outlier: 8.378A pdb=" N VAL u 229 " --> pdb=" O TRP u 188 " (cutoff:3.500A) Processing sheet with id=AQ6, first strand: chain 'u' and resid 257 through 258 Processing sheet with id=AQ7, first strand: chain 'u' and resid 331 through 338 removed outlier: 7.022A pdb=" N THR u 360 " --> pdb=" O ILE u 332 " (cutoff:3.500A) removed outlier: 4.639A pdb=" N PHE u 334 " --> pdb=" O ARG u 358 " (cutoff:3.500A) removed outlier: 6.826A pdb=" N ARG u 358 " --> pdb=" O PHE u 334 " (cutoff:3.500A) removed outlier: 4.386A pdb=" N VAL u 336 " --> pdb=" O ASN u 356 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N ASN u 356 " --> pdb=" O VAL u 336 " (cutoff:3.500A) 3246 hydrogen bonds defined for protein. 8991 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: 52.71 Time building geometry restraints manager: 33.06 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 36946 1.34 - 1.46: 18347 1.46 - 1.57: 56415 1.57 - 1.69: 0 1.69 - 1.81: 492 Bond restraints: 112200 Sorted by residual: bond pdb=" C SER M 155 " pdb=" N PRO M 156 " ideal model delta sigma weight residual 1.334 1.393 -0.059 2.34e-02 1.83e+03 6.30e+00 bond pdb=" C SER O 155 " pdb=" N PRO O 156 " ideal model delta sigma weight residual 1.334 1.392 -0.058 2.34e-02 1.83e+03 6.14e+00 bond pdb=" C SER R 155 " pdb=" N PRO R 156 " ideal model delta sigma weight residual 1.334 1.392 -0.058 2.34e-02 1.83e+03 6.12e+00 bond pdb=" C SER Q 155 " pdb=" N PRO Q 156 " ideal model delta sigma weight residual 1.334 1.392 -0.058 2.34e-02 1.83e+03 6.12e+00 bond pdb=" C SER N 155 " pdb=" N PRO N 156 " ideal model delta sigma weight residual 1.334 1.391 -0.058 2.34e-02 1.83e+03 6.04e+00 ... (remaining 112195 not shown) Histogram of bond angle deviations from ideal: 98.81 - 105.86: 2624 105.86 - 112.91: 59629 112.91 - 119.96: 39743 119.96 - 127.01: 49512 127.01 - 134.06: 1348 Bond angle restraints: 152856 Sorted by residual: angle pdb=" N VAL U 200 " pdb=" CA VAL U 200 " pdb=" C VAL U 200 " ideal model delta sigma weight residual 110.42 118.15 -7.73 9.60e-01 1.09e+00 6.49e+01 angle pdb=" N VAL W 200 " pdb=" CA VAL W 200 " pdb=" C VAL W 200 " ideal model delta sigma weight residual 110.42 118.14 -7.72 9.60e-01 1.09e+00 6.46e+01 angle pdb=" N VAL V 200 " pdb=" CA VAL V 200 " pdb=" C VAL V 200 " ideal model delta sigma weight residual 110.42 118.13 -7.71 9.60e-01 1.09e+00 6.45e+01 angle pdb=" N VAL T 200 " pdb=" CA VAL T 200 " pdb=" C VAL T 200 " ideal model delta sigma weight residual 110.42 118.12 -7.70 9.60e-01 1.09e+00 6.43e+01 angle pdb=" N VAL S 200 " pdb=" CA VAL S 200 " pdb=" C VAL S 200 " ideal model delta sigma weight residual 110.42 118.10 -7.68 9.60e-01 1.09e+00 6.40e+01 ... (remaining 152851 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 16.05: 61692 16.05 - 32.09: 4598 32.09 - 48.14: 910 48.14 - 64.19: 90 64.19 - 80.24: 96 Dihedral angle restraints: 67386 sinusoidal: 25620 harmonic: 41766 Sorted by residual: dihedral pdb=" CA ILE w 259 " pdb=" C ILE w 259 " pdb=" N ARG w 260 " pdb=" CA ARG w 260 " ideal model delta harmonic sigma weight residual -180.00 -150.07 -29.93 0 5.00e+00 4.00e-02 3.58e+01 dihedral pdb=" CA ILE x 259 " pdb=" C ILE x 259 " pdb=" N ARG x 260 " pdb=" CA ARG x 260 " ideal model delta harmonic sigma weight residual 180.00 -150.11 -29.89 0 5.00e+00 4.00e-02 3.57e+01 dihedral pdb=" CA ILE u 259 " pdb=" C ILE u 259 " pdb=" N ARG u 260 " pdb=" CA ARG u 260 " ideal model delta harmonic sigma weight residual -180.00 -150.13 -29.87 0 5.00e+00 4.00e-02 3.57e+01 ... (remaining 67383 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.049: 12295 0.049 - 0.098: 4042 0.098 - 0.147: 1089 0.147 - 0.196: 101 0.196 - 0.245: 23 Chirality restraints: 17550 Sorted by residual: chirality pdb=" CB ILE V 205 " pdb=" CA ILE V 205 " pdb=" CG1 ILE V 205 " pdb=" CG2 ILE V 205 " both_signs ideal model delta sigma weight residual False 2.64 2.40 0.25 2.00e-01 2.50e+01 1.50e+00 chirality pdb=" CB ILE T 205 " pdb=" CA ILE T 205 " pdb=" CG1 ILE T 205 " pdb=" CG2 ILE T 205 " both_signs ideal model delta sigma weight residual False 2.64 2.40 0.24 2.00e-01 2.50e+01 1.49e+00 chirality pdb=" CB ILE U 205 " pdb=" CA ILE U 205 " pdb=" CG1 ILE U 205 " pdb=" CG2 ILE U 205 " both_signs ideal model delta sigma weight residual False 2.64 2.40 0.24 2.00e-01 2.50e+01 1.48e+00 ... (remaining 17547 not shown) Planarity restraints: 20160 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C VAL M 104 " -0.044 5.00e-02 4.00e+02 6.50e-02 6.77e+00 pdb=" N PRO M 105 " 0.112 5.00e-02 4.00e+02 pdb=" CA PRO M 105 " -0.032 5.00e-02 4.00e+02 pdb=" CD PRO M 105 " -0.037 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C VAL P 104 " 0.044 5.00e-02 4.00e+02 6.48e-02 6.72e+00 pdb=" N PRO P 105 " -0.112 5.00e-02 4.00e+02 pdb=" CA PRO P 105 " 0.032 5.00e-02 4.00e+02 pdb=" CD PRO P 105 " 0.037 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C VAL O 104 " 0.043 5.00e-02 4.00e+02 6.47e-02 6.71e+00 pdb=" N PRO O 105 " -0.112 5.00e-02 4.00e+02 pdb=" CA PRO O 105 " 0.032 5.00e-02 4.00e+02 pdb=" CD PRO O 105 " 0.036 5.00e-02 4.00e+02 ... (remaining 20157 not shown) Histogram of nonbonded interaction distances: 2.21 - 2.75: 11894 2.75 - 3.29: 101723 3.29 - 3.82: 179865 3.82 - 4.36: 217817 4.36 - 4.90: 371232 Nonbonded interactions: 882531 Sorted by model distance: nonbonded pdb=" O THR r 244 " pdb=" OG1 THR w 50 " model vdw 2.210 2.440 nonbonded pdb=" O THR m 244 " pdb=" OG1 THR x 50 " model vdw 2.226 2.440 nonbonded pdb=" O THR g 244 " pdb=" OG1 THR r 50 " model vdw 2.241 2.440 nonbonded pdb=" OG1 THR h 141 " pdb=" O LYS s 227 " model vdw 2.256 2.440 nonbonded pdb=" OG1 THR i 141 " pdb=" O LYS t 227 " model vdw 2.266 2.440 ... (remaining 882526 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 '0' selection = chain '1' selection = chain '2' selection = chain '3' selection = chain '4' selection = chain '5' } ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' } ncs_group { reference = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' } ncs_group { reference = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = (chain 'S' and resid 2 through 292) selection = (chain 'T' and resid 2 through 292) selection = (chain 'U' and resid 2 through 292) selection = (chain 'V' and resid 2 through 292) selection = (chain 'W' and resid 2 through 292) selection = (chain 'X' and resid 2 through 292) } ncs_group { reference = chain 'a' selection = chain 'b' selection = chain 'c' selection = chain 'd' selection = chain 'e' selection = chain 'f' selection = chain 'g' selection = chain 'h' selection = chain 'i' selection = chain 'j' selection = chain 'k' selection = chain 'l' selection = chain 'm' selection = chain 'n' selection = chain 'o' selection = chain 'p' selection = chain 'q' selection = chain 'r' selection = chain 's' selection = chain 't' selection = chain 'u' selection = chain 'v' selection = chain 'w' selection = chain 'x' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.00 max=1.00 mean=0.95 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: 2.930 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.070 Extract box with map and model: 18.940 Check model and map are aligned: 1.210 Set scattering table: 0.760 Process input model: 226.680 Find NCS groups from input model: 5.810 Set up NCS constraints: 1.090 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:2.430 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 259.940 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8095 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.065 112200 Z= 0.339 Angle : 0.783 11.552 152856 Z= 0.438 Chirality : 0.051 0.245 17550 Planarity : 0.006 0.065 20160 Dihedral : 12.136 80.237 40446 Min Nonbonded Distance : 2.210 Molprobity Statistics. All-atom Clashscore : 5.29 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.03 % Favored : 92.97 % Rotamer: Outliers : 3.00 % Allowed : 7.38 % Favored : 89.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -5.23 (0.05), residues: 14412 helix: -4.51 (0.03), residues: 5280 sheet: -2.77 (0.12), residues: 1422 loop : -2.84 (0.06), residues: 7710 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP 1 101 HIS 0.005 0.001 HIS 5 144 PHE 0.017 0.002 PHE M 253 TYR 0.023 0.002 TYR s 264 ARG 0.008 0.001 ARG W 120 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28824 Ramachandran restraints generated. 14412 Oldfield, 0 Emsley, 14412 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28824 Ramachandran restraints generated. 14412 Oldfield, 0 Emsley, 14412 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2783 residues out of total 11388 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 342 poor density : 2441 time to evaluate : 7.820 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 25 SER cc_start: 0.8676 (m) cc_final: 0.8288 (p) REVERT: a 302 VAL cc_start: 0.8954 (OUTLIER) cc_final: 0.8667 (t) REVERT: a 311 VAL cc_start: 0.9527 (t) cc_final: 0.9179 (m) REVERT: G 56 MET cc_start: 0.1942 (tpp) cc_final: 0.1317 (ppp) REVERT: b 19 ILE cc_start: 0.8854 (mt) cc_final: 0.8638 (mt) REVERT: b 302 VAL cc_start: 0.8889 (OUTLIER) cc_final: 0.8555 (t) REVERT: b 311 VAL cc_start: 0.9470 (t) cc_final: 0.9123 (m) REVERT: f 226 ILE cc_start: 0.7817 (OUTLIER) cc_final: 0.7547 (mt) REVERT: f 302 VAL cc_start: 0.8973 (OUTLIER) cc_final: 0.8675 (t) REVERT: f 311 VAL cc_start: 0.9478 (t) cc_final: 0.9098 (m) REVERT: e 4 PHE cc_start: 0.9212 (t80) cc_final: 0.9010 (t80) REVERT: e 19 ILE cc_start: 0.8947 (mt) cc_final: 0.8713 (mt) REVERT: e 246 ARG cc_start: 0.9003 (ttm-80) cc_final: 0.8792 (mtp85) REVERT: e 287 MET cc_start: 0.8488 (tpt) cc_final: 0.8271 (tpt) REVERT: e 302 VAL cc_start: 0.8939 (OUTLIER) cc_final: 0.8560 (t) REVERT: e 311 VAL cc_start: 0.9487 (t) cc_final: 0.9167 (m) REVERT: d 302 VAL cc_start: 0.9007 (OUTLIER) cc_final: 0.8717 (t) REVERT: d 311 VAL cc_start: 0.9519 (t) cc_final: 0.9177 (m) REVERT: d 326 LYS cc_start: 0.8257 (tttt) cc_final: 0.8030 (ttpp) REVERT: c 128 LEU cc_start: 0.9299 (mp) cc_final: 0.9083 (mm) REVERT: c 141 THR cc_start: 0.8330 (t) cc_final: 0.8089 (t) REVERT: c 226 ILE cc_start: 0.8114 (OUTLIER) cc_final: 0.7825 (mt) REVERT: c 242 ASP cc_start: 0.4890 (OUTLIER) cc_final: 0.4514 (p0) REVERT: c 302 VAL cc_start: 0.9063 (OUTLIER) cc_final: 0.8711 (t) REVERT: c 326 LYS cc_start: 0.8082 (tttt) cc_final: 0.7739 (tttp) REVERT: c 341 ASP cc_start: 0.8825 (m-30) cc_final: 0.8617 (m-30) REVERT: A 30 LEU cc_start: 0.7745 (mt) cc_final: 0.7470 (mt) REVERT: A 35 MET cc_start: 0.5761 (mmm) cc_final: 0.4689 (mmm) REVERT: A 93 LEU cc_start: 0.8911 (tp) cc_final: 0.8575 (tt) REVERT: O 64 ARG cc_start: 0.3173 (tpt90) cc_final: 0.2891 (tpt90) REVERT: O 163 ILE cc_start: 0.1413 (OUTLIER) cc_final: 0.1087 (tt) REVERT: H 12 MET cc_start: 0.4130 (mtp) cc_final: 0.3699 (ttm) REVERT: H 56 MET cc_start: 0.1967 (tpp) cc_final: 0.1429 (ppp) REVERT: L 56 MET cc_start: 0.1229 (tpp) cc_final: 0.0902 (ppp) REVERT: K 12 MET cc_start: 0.4122 (mtp) cc_final: 0.3689 (ttm) REVERT: K 56 MET cc_start: 0.1780 (tpp) cc_final: 0.1218 (ppp) REVERT: J 56 MET cc_start: 0.1584 (tpp) cc_final: 0.1196 (ppp) REVERT: I 12 MET cc_start: 0.4380 (mtp) cc_final: 0.4016 (mmp) REVERT: I 56 MET cc_start: 0.2068 (tpp) cc_final: 0.1419 (ppp) REVERT: g 25 SER cc_start: 0.8039 (m) cc_final: 0.7739 (t) REVERT: g 38 GLN cc_start: 0.8383 (pm20) cc_final: 0.7967 (pm20) REVERT: g 282 THR cc_start: 0.9138 (m) cc_final: 0.8688 (p) REVERT: g 353 VAL cc_start: 0.9421 (OUTLIER) cc_final: 0.9132 (p) REVERT: h 25 SER cc_start: 0.8211 (m) cc_final: 0.7906 (t) REVERT: h 203 TYR cc_start: 0.9234 (m-80) cc_final: 0.9011 (m-80) REVERT: h 269 ASN cc_start: 0.8783 (p0) cc_final: 0.8570 (p0) REVERT: h 282 THR cc_start: 0.9016 (m) cc_final: 0.8760 (m) REVERT: h 353 VAL cc_start: 0.9349 (OUTLIER) cc_final: 0.9081 (p) REVERT: h 362 VAL cc_start: 0.9168 (t) cc_final: 0.8778 (m) REVERT: l 25 SER cc_start: 0.8384 (m) cc_final: 0.8100 (t) REVERT: k 25 SER cc_start: 0.8209 (m) cc_final: 0.7940 (t) REVERT: k 73 TYR cc_start: 0.9185 (m-80) cc_final: 0.8934 (m-80) REVERT: k 282 THR cc_start: 0.9018 (m) cc_final: 0.8739 (m) REVERT: k 353 VAL cc_start: 0.9422 (OUTLIER) cc_final: 0.9182 (p) REVERT: i 25 SER cc_start: 0.8213 (m) cc_final: 0.8007 (t) REVERT: T 234 ARG cc_start: 0.0608 (mmt180) cc_final: -0.0025 (ptp-110) REVERT: X 197 ARG cc_start: 0.2665 (ttp80) cc_final: 0.2354 (tpp-160) REVERT: m 25 SER cc_start: 0.8839 (m) cc_final: 0.8611 (p) REVERT: m 51 SER cc_start: 0.8996 (p) cc_final: 0.8650 (t) REVERT: m 75 ARG cc_start: 0.9340 (OUTLIER) cc_final: 0.9132 (tpt170) REVERT: n 9 VAL cc_start: 0.9226 (t) cc_final: 0.8992 (p) REVERT: n 75 ARG cc_start: 0.9273 (OUTLIER) cc_final: 0.9063 (tpt90) REVERT: n 181 VAL cc_start: 0.9184 (t) cc_final: 0.8922 (m) REVERT: n 242 ASP cc_start: 0.7522 (m-30) cc_final: 0.7270 (p0) REVERT: n 283 ARG cc_start: 0.8640 (ttm-80) cc_final: 0.8362 (ttm-80) REVERT: s 25 SER cc_start: 0.8377 (m) cc_final: 0.8141 (t) REVERT: s 75 ARG cc_start: 0.9397 (OUTLIER) cc_final: 0.9093 (tpt170) REVERT: s 203 TYR cc_start: 0.9347 (m-80) cc_final: 0.9098 (m-80) REVERT: s 376 ASP cc_start: 0.7449 (m-30) cc_final: 0.7135 (m-30) REVERT: r 51 SER cc_start: 0.8700 (p) cc_final: 0.8416 (t) REVERT: r 75 ARG cc_start: 0.9203 (OUTLIER) cc_final: 0.8958 (tpt170) REVERT: r 181 VAL cc_start: 0.9065 (t) cc_final: 0.8815 (m) REVERT: r 242 ASP cc_start: 0.7846 (m-30) cc_final: 0.7547 (p0) REVERT: r 283 ARG cc_start: 0.8502 (ttm-80) cc_final: 0.8188 (ttm-80) REVERT: r 382 VAL cc_start: 0.8908 (t) cc_final: 0.8528 (m) REVERT: q 75 ARG cc_start: 0.9263 (OUTLIER) cc_final: 0.8999 (tpt90) REVERT: q 153 ILE cc_start: 0.9240 (mt) cc_final: 0.9032 (mm) REVERT: q 181 VAL cc_start: 0.9125 (t) cc_final: 0.8845 (m) REVERT: q 283 ARG cc_start: 0.8557 (ttm-80) cc_final: 0.8348 (ttm-80) REVERT: q 326 LYS cc_start: 0.8877 (tttt) cc_final: 0.8670 (tttm) REVERT: q 382 VAL cc_start: 0.8911 (t) cc_final: 0.8542 (m) REVERT: p 25 SER cc_start: 0.8839 (m) cc_final: 0.8580 (t) REVERT: p 51 SER cc_start: 0.9046 (p) cc_final: 0.8518 (t) REVERT: p 73 TYR cc_start: 0.9223 (m-80) cc_final: 0.8941 (m-10) REVERT: p 75 ARG cc_start: 0.9285 (OUTLIER) cc_final: 0.9069 (tpt170) REVERT: p 181 VAL cc_start: 0.8976 (t) cc_final: 0.8744 (m) REVERT: p 242 ASP cc_start: 0.7910 (m-30) cc_final: 0.7553 (p0) REVERT: p 246 ARG cc_start: 0.9005 (ttm-80) cc_final: 0.8794 (mmm-85) REVERT: p 343 ASN cc_start: 0.9319 (m-40) cc_final: 0.9105 (m110) REVERT: p 380 THR cc_start: 0.8903 (p) cc_final: 0.8698 (p) REVERT: o 25 SER cc_start: 0.8850 (m) cc_final: 0.8562 (t) REVERT: o 73 TYR cc_start: 0.9351 (m-80) cc_final: 0.9109 (m-10) REVERT: o 75 ARG cc_start: 0.9317 (OUTLIER) cc_final: 0.9111 (tpt170) REVERT: o 181 VAL cc_start: 0.9119 (t) cc_final: 0.8914 (m) REVERT: o 229 VAL cc_start: 0.9263 (t) cc_final: 0.9061 (t) REVERT: o 242 ASP cc_start: 0.7732 (m-30) cc_final: 0.7391 (p0) REVERT: o 283 ARG cc_start: 0.8599 (ttm-80) cc_final: 0.8211 (ttm-80) REVERT: o 343 ASN cc_start: 0.9295 (m-40) cc_final: 0.8802 (m-40) REVERT: o 380 THR cc_start: 0.8944 (p) cc_final: 0.8734 (p) REVERT: t 3 PHE cc_start: 0.7931 (t80) cc_final: 0.7702 (t80) REVERT: t 9 VAL cc_start: 0.9167 (t) cc_final: 0.8961 (p) REVERT: t 203 TYR cc_start: 0.9289 (m-80) cc_final: 0.9016 (m-80) REVERT: t 312 LYS cc_start: 0.8860 (tttt) cc_final: 0.8650 (ttmm) REVERT: t 352 LYS cc_start: 0.8706 (mttt) cc_final: 0.8504 (mttm) REVERT: x 25 SER cc_start: 0.8327 (m) cc_final: 0.8117 (t) REVERT: x 169 TYR cc_start: 0.9243 (t80) cc_final: 0.8921 (t80) REVERT: x 203 TYR cc_start: 0.9375 (m-80) cc_final: 0.9145 (m-80) REVERT: x 287 MET cc_start: 0.8709 (tpt) cc_final: 0.8489 (tpp) REVERT: x 352 LYS cc_start: 0.8816 (mttt) cc_final: 0.8556 (mttm) REVERT: x 360 THR cc_start: 0.9004 (OUTLIER) cc_final: 0.8646 (p) REVERT: w 203 TYR cc_start: 0.9315 (m-80) cc_final: 0.9034 (m-80) REVERT: w 352 LYS cc_start: 0.8651 (mttt) cc_final: 0.8409 (mttm) REVERT: w 362 VAL cc_start: 0.9364 (t) cc_final: 0.9086 (m) REVERT: v 75 ARG cc_start: 0.9306 (OUTLIER) cc_final: 0.8944 (tpt170) REVERT: v 203 TYR cc_start: 0.9360 (m-80) cc_final: 0.9096 (m-80) REVERT: v 376 ASP cc_start: 0.7037 (m-30) cc_final: 0.6809 (m-30) REVERT: v 380 THR cc_start: 0.8791 (p) cc_final: 0.8578 (p) REVERT: u 9 VAL cc_start: 0.9178 (t) cc_final: 0.8977 (p) REVERT: u 25 SER cc_start: 0.8344 (m) cc_final: 0.8111 (t) REVERT: u 176 LYS cc_start: 0.9177 (pttt) cc_final: 0.8951 (pttm) REVERT: u 203 TYR cc_start: 0.9402 (m-80) cc_final: 0.9125 (m-80) REVERT: u 352 LYS cc_start: 0.8801 (mttt) cc_final: 0.8572 (mttm) REVERT: u 380 THR cc_start: 0.8814 (p) cc_final: 0.8562 (p) outliers start: 342 outliers final: 80 residues processed: 2690 average time/residue: 0.9445 time to fit residues: 4321.7824 Evaluate side-chains 1694 residues out of total 11388 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 102 poor density : 1592 time to evaluate : 8.644 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain a residue 87 THR Chi-restraints excluded: chain a residue 226 ILE Chi-restraints excluded: chain a residue 258 ILE Chi-restraints excluded: chain a residue 259 ILE Chi-restraints excluded: chain a residue 302 VAL Chi-restraints excluded: chain a residue 374 VAL Chi-restraints excluded: chain b residue 87 THR Chi-restraints excluded: chain b residue 258 ILE Chi-restraints excluded: chain b residue 302 VAL Chi-restraints excluded: chain f residue 87 THR Chi-restraints excluded: chain f residue 226 ILE Chi-restraints excluded: chain f residue 258 ILE Chi-restraints excluded: chain f residue 259 ILE Chi-restraints excluded: chain f residue 302 VAL Chi-restraints excluded: chain f residue 374 VAL Chi-restraints excluded: chain e residue 87 THR Chi-restraints excluded: chain e residue 229 VAL Chi-restraints excluded: chain e residue 258 ILE Chi-restraints excluded: chain e residue 302 VAL Chi-restraints excluded: chain d residue 87 THR Chi-restraints excluded: chain d residue 226 ILE Chi-restraints excluded: chain d residue 258 ILE Chi-restraints excluded: chain d residue 259 ILE Chi-restraints excluded: chain d residue 302 VAL Chi-restraints excluded: chain d residue 374 VAL Chi-restraints excluded: chain c residue 87 THR Chi-restraints excluded: chain c residue 226 ILE Chi-restraints excluded: chain c residue 242 ASP Chi-restraints excluded: chain c residue 259 ILE Chi-restraints excluded: chain c residue 302 VAL Chi-restraints excluded: chain F residue 25 ILE Chi-restraints excluded: chain C residue 25 ILE Chi-restraints excluded: chain O residue 163 ILE Chi-restraints excluded: chain g residue 353 VAL Chi-restraints excluded: chain S residue 47 VAL Chi-restraints excluded: chain h residue 353 VAL Chi-restraints excluded: chain l residue 259 ILE Chi-restraints excluded: chain k residue 353 VAL Chi-restraints excluded: chain T residue 47 VAL Chi-restraints excluded: chain X residue 47 VAL Chi-restraints excluded: chain W residue 47 VAL Chi-restraints excluded: chain V residue 47 VAL Chi-restraints excluded: chain m residue 75 ARG Chi-restraints excluded: chain m residue 79 VAL Chi-restraints excluded: chain m residue 226 ILE Chi-restraints excluded: chain m residue 282 THR Chi-restraints excluded: chain m residue 307 THR Chi-restraints excluded: chain m residue 353 VAL Chi-restraints excluded: chain n residue 75 ARG Chi-restraints excluded: chain n residue 282 THR Chi-restraints excluded: chain n residue 307 THR Chi-restraints excluded: chain s residue 32 VAL Chi-restraints excluded: chain s residue 75 ARG Chi-restraints excluded: chain s residue 127 LEU Chi-restraints excluded: chain s residue 230 THR Chi-restraints excluded: chain s residue 243 GLU Chi-restraints excluded: chain s residue 307 THR Chi-restraints excluded: chain s residue 360 THR Chi-restraints excluded: chain r residue 75 ARG Chi-restraints excluded: chain r residue 230 THR Chi-restraints excluded: chain r residue 282 THR Chi-restraints excluded: chain r residue 307 THR Chi-restraints excluded: chain r residue 353 VAL Chi-restraints excluded: chain q residue 75 ARG Chi-restraints excluded: chain q residue 230 THR Chi-restraints excluded: chain q residue 282 THR Chi-restraints excluded: chain q residue 307 THR Chi-restraints excluded: chain p residue 75 ARG Chi-restraints excluded: chain p residue 79 VAL Chi-restraints excluded: chain p residue 282 THR Chi-restraints excluded: chain p residue 307 THR Chi-restraints excluded: chain p residue 353 VAL Chi-restraints excluded: chain o residue 75 ARG Chi-restraints excluded: chain o residue 230 THR Chi-restraints excluded: chain o residue 282 THR Chi-restraints excluded: chain o residue 307 THR Chi-restraints excluded: chain t residue 32 VAL Chi-restraints excluded: chain t residue 230 THR Chi-restraints excluded: chain t residue 243 GLU Chi-restraints excluded: chain t residue 307 THR Chi-restraints excluded: chain x residue 32 VAL Chi-restraints excluded: chain x residue 127 LEU Chi-restraints excluded: chain x residue 230 THR Chi-restraints excluded: chain x residue 243 GLU Chi-restraints excluded: chain x residue 307 THR Chi-restraints excluded: chain x residue 360 THR Chi-restraints excluded: chain w residue 32 VAL Chi-restraints excluded: chain w residue 230 THR Chi-restraints excluded: chain w residue 243 GLU Chi-restraints excluded: chain w residue 307 THR Chi-restraints excluded: chain v residue 32 VAL Chi-restraints excluded: chain v residue 75 ARG Chi-restraints excluded: chain v residue 127 LEU Chi-restraints excluded: chain v residue 243 GLU Chi-restraints excluded: chain v residue 307 THR Chi-restraints excluded: chain v residue 360 THR Chi-restraints excluded: chain u residue 32 VAL Chi-restraints excluded: chain u residue 127 LEU Chi-restraints excluded: chain u residue 134 SER Chi-restraints excluded: chain u residue 230 THR Chi-restraints excluded: chain u residue 243 GLU Chi-restraints excluded: chain u residue 307 THR Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1434 random chunks: chunk 1210 optimal weight: 5.9990 chunk 1086 optimal weight: 5.9990 chunk 603 optimal weight: 10.0000 chunk 371 optimal weight: 30.0000 chunk 733 optimal weight: 5.9990 chunk 580 optimal weight: 1.9990 chunk 1123 optimal weight: 0.4980 chunk 434 optimal weight: 40.0000 chunk 683 optimal weight: 6.9990 chunk 836 optimal weight: 30.0000 chunk 1302 optimal weight: 0.8980 overall best weight: 3.0786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: a 5 HIS G 43 GLN M 122 GLN M 240 GLN 0 9 ASN 0 86 GLN 1 9 ASN 1 86 GLN 5 9 ASN 5 86 GLN 4 9 ASN 4 86 GLN 3 9 ASN 3 86 GLN 2 9 ASN 2 86 GLN b 5 HIS b 186 GLN e 5 HIS e 186 GLN d 5 HIS d 186 GLN c 5 HIS E 60 GLN D 60 GLN N 122 GLN N 240 GLN R 122 GLN R 240 GLN Q 122 GLN Q 240 GLN P 122 GLN P 240 GLN O 122 GLN O 240 GLN H 43 GLN L 43 GLN K 43 GLN J 43 GLN I 43 GLN g 5 HIS g 11 ASN g 122 ASN g 137 GLN g 197 ASN S 84 GLN h 5 HIS h 77 GLN h 137 GLN h 197 ASN l 5 HIS l 137 GLN l 197 ASN k 5 HIS k 77 GLN k 137 GLN k 197 ASN k 367 ASN j 5 HIS j 77 GLN j 122 ASN j 137 GLN j 197 ASN j 328 GLN i 5 HIS i 77 GLN i 137 GLN i 197 ASN i 350 GLN T 84 GLN T 257 HIS X 84 GLN X 257 HIS W 84 GLN V 84 GLN U 84 GLN ** m 122 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 252 ASN n 5 HIS ** n 122 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 252 ASN n 343 ASN r 122 ASN r 197 ASN ** q 122 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 252 ASN q 343 ASN p 5 HIS ** p 122 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 197 ASN x 254 ASN x 350 GLN w 77 GLN u 254 ASN u 350 GLN Total number of N/Q/H flips: 91 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8155 moved from start: 0.1925 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.046 112200 Z= 0.231 Angle : 0.587 9.344 152856 Z= 0.305 Chirality : 0.044 0.182 17550 Planarity : 0.005 0.052 20160 Dihedral : 6.021 54.908 15929 Min Nonbonded Distance : 2.079 Molprobity Statistics. All-atom Clashscore : 7.88 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.75 % Favored : 93.25 % Rotamer: Outliers : 3.25 % Allowed : 12.05 % Favored : 84.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: -3.72 (0.06), residues: 14412 helix: -2.85 (0.06), residues: 5070 sheet: -2.73 (0.12), residues: 1476 loop : -2.13 (0.06), residues: 7866 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP 2 101 HIS 0.003 0.001 HIS I 19 PHE 0.020 0.001 PHE b 4 TYR 0.025 0.001 TYR u 264 ARG 0.014 0.000 ARG M 64 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28824 Ramachandran restraints generated. 14412 Oldfield, 0 Emsley, 14412 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28824 Ramachandran restraints generated. 14412 Oldfield, 0 Emsley, 14412 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2102 residues out of total 11388 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 370 poor density : 1732 time to evaluate : 8.815 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: a 25 SER cc_start: 0.8508 (m) cc_final: 0.8167 (p) REVERT: a 151 ARG cc_start: 0.8044 (mtp85) cc_final: 0.7392 (mtp85) REVERT: G 56 MET cc_start: 0.1584 (tpp) cc_final: 0.1071 (ppp) REVERT: 0 135 LEU cc_start: 0.1551 (mp) cc_final: 0.1314 (tt) REVERT: b 19 ILE cc_start: 0.8986 (mt) cc_final: 0.8753 (mt) REVERT: b 287 MET cc_start: 0.8420 (tpt) cc_final: 0.8094 (tpt) REVERT: f 25 SER cc_start: 0.8603 (m) cc_final: 0.8147 (p) REVERT: f 116 ASP cc_start: 0.7487 (m-30) cc_final: 0.7252 (m-30) REVERT: f 226 ILE cc_start: 0.8086 (mt) cc_final: 0.7823 (mt) REVERT: e 19 ILE cc_start: 0.9083 (mt) cc_final: 0.8820 (mt) REVERT: d 4 PHE cc_start: 0.9139 (t80) cc_final: 0.8912 (t80) REVERT: d 25 SER cc_start: 0.8487 (m) cc_final: 0.8151 (p) REVERT: d 326 LYS cc_start: 0.8389 (tttt) cc_final: 0.8159 (ttpt) REVERT: c 141 THR cc_start: 0.8494 (t) cc_final: 0.8180 (t) REVERT: c 226 ILE cc_start: 0.8246 (mt) cc_final: 0.8016 (mt) REVERT: c 302 VAL cc_start: 0.8839 (OUTLIER) cc_final: 0.8523 (t) REVERT: E 1 MET cc_start: 0.2023 (ttm) cc_final: 0.1684 (ttp) REVERT: O 57 ARG cc_start: 0.4327 (mmt-90) cc_final: 0.2681 (ptp-170) REVERT: H 12 MET cc_start: 0.3235 (mtp) cc_final: 0.3006 (ttm) REVERT: H 56 MET cc_start: 0.1898 (tpp) cc_final: 0.1585 (ppp) REVERT: L 56 MET cc_start: 0.1903 (tpp) cc_final: 0.1375 (ppp) REVERT: K 12 MET cc_start: 0.3368 (mtp) cc_final: 0.3117 (ttm) REVERT: K 56 MET cc_start: 0.1993 (tpp) cc_final: 0.1616 (ppp) REVERT: J 56 MET cc_start: 0.1675 (tpp) cc_final: 0.1253 (ppp) REVERT: I 56 MET cc_start: 0.2369 (tpp) cc_final: 0.1827 (ppp) REVERT: g 353 VAL cc_start: 0.9371 (p) cc_final: 0.9126 (p) REVERT: g 362 VAL cc_start: 0.9189 (t) cc_final: 0.8972 (m) REVERT: h 127 LEU cc_start: 0.9372 (OUTLIER) cc_final: 0.9028 (mt) REVERT: h 282 THR cc_start: 0.8881 (OUTLIER) cc_final: 0.8650 (p) REVERT: h 362 VAL cc_start: 0.9039 (t) cc_final: 0.8808 (m) REVERT: l 25 SER cc_start: 0.8419 (m) cc_final: 0.8208 (t) REVERT: l 282 THR cc_start: 0.8903 (OUTLIER) cc_final: 0.8649 (p) REVERT: k 127 LEU cc_start: 0.9349 (OUTLIER) cc_final: 0.9012 (mt) REVERT: k 282 THR cc_start: 0.8846 (OUTLIER) cc_final: 0.8584 (p) REVERT: k 362 VAL cc_start: 0.9066 (t) cc_final: 0.8820 (m) REVERT: j 282 THR cc_start: 0.8972 (m) cc_final: 0.8618 (p) REVERT: i 282 THR cc_start: 0.9045 (m) cc_final: 0.8601 (p) REVERT: V 91 VAL cc_start: 0.2223 (OUTLIER) cc_final: 0.1945 (p) REVERT: U 53 LEU cc_start: 0.2917 (OUTLIER) cc_final: 0.2663 (tp) REVERT: m 75 ARG cc_start: 0.9296 (OUTLIER) cc_final: 0.9063 (tpt170) REVERT: s 323 ARG cc_start: 0.7600 (ttm170) cc_final: 0.7332 (ttm170) REVERT: s 352 LYS cc_start: 0.8884 (mtpt) cc_final: 0.8600 (mtpp) REVERT: s 376 ASP cc_start: 0.7313 (m-30) cc_final: 0.7005 (m-30) REVERT: r 75 ARG cc_start: 0.9208 (OUTLIER) cc_final: 0.8979 (tpt170) REVERT: r 260 ARG cc_start: 0.6718 (OUTLIER) cc_final: 0.6469 (mtt180) REVERT: q 75 ARG cc_start: 0.9294 (OUTLIER) cc_final: 0.9069 (tpt90) REVERT: q 153 ILE cc_start: 0.9330 (mt) cc_final: 0.9085 (mm) REVERT: q 242 ASP cc_start: 0.7488 (p0) cc_final: 0.6892 (p0) REVERT: q 326 LYS cc_start: 0.9069 (tttt) cc_final: 0.8817 (tttm) REVERT: p 51 SER cc_start: 0.8817 (p) cc_final: 0.8597 (t) REVERT: p 75 ARG cc_start: 0.9289 (OUTLIER) cc_final: 0.9052 (tpt170) REVERT: o 75 ARG cc_start: 0.9271 (OUTLIER) cc_final: 0.8982 (tpt90) REVERT: o 245 CYS cc_start: 0.8276 (m) cc_final: 0.7519 (m) REVERT: o 299 LYS cc_start: 0.8896 (mtpt) cc_final: 0.8682 (ttmm) REVERT: t 362 VAL cc_start: 0.9240 (t) cc_final: 0.9032 (m) REVERT: x 207 LEU cc_start: 0.9412 (mt) cc_final: 0.9132 (mp) REVERT: x 260 ARG cc_start: 0.7956 (tpp80) cc_final: 0.7508 (ttm170) REVERT: x 322 MET cc_start: 0.9066 (mmm) cc_final: 0.8749 (mmm) REVERT: x 352 LYS cc_start: 0.8671 (mttt) cc_final: 0.8455 (mttm) REVERT: w 169 TYR cc_start: 0.9391 (t80) cc_final: 0.9187 (t80) REVERT: w 203 TYR cc_start: 0.9322 (m-80) cc_final: 0.9079 (m-80) REVERT: w 260 ARG cc_start: 0.7727 (tpp80) cc_final: 0.7510 (mmm-85) REVERT: w 312 LYS cc_start: 0.8706 (OUTLIER) cc_final: 0.8361 (ptmm) REVERT: w 328 GLN cc_start: 0.8330 (tt0) cc_final: 0.8098 (tt0) REVERT: v 3 PHE cc_start: 0.8032 (t80) cc_final: 0.7806 (t80) REVERT: v 75 ARG cc_start: 0.9339 (OUTLIER) cc_final: 0.9114 (tpt170) REVERT: v 323 ARG cc_start: 0.7525 (ttm170) cc_final: 0.7250 (ttm170) REVERT: v 376 ASP cc_start: 0.7020 (m-30) cc_final: 0.6733 (m-30) REVERT: u 322 MET cc_start: 0.9049 (mmm) cc_final: 0.8649 (mmm) REVERT: u 323 ARG cc_start: 0.7572 (ttm170) cc_final: 0.7308 (ttm170) REVERT: u 352 LYS cc_start: 0.8751 (mttt) cc_final: 0.8517 (mttm) outliers start: 370 outliers final: 211 residues processed: 1983 average time/residue: 0.9156 time to fit residues: 3155.7913 Evaluate side-chains 1675 residues out of total 11388 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 227 poor density : 1448 time to evaluate : 8.663 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain a residue 109 THR Chi-restraints excluded: chain a residue 219 SER Chi-restraints excluded: chain a residue 242 ASP Chi-restraints excluded: chain a residue 307 THR Chi-restraints excluded: chain a residue 344 SER Chi-restraints excluded: chain M residue 163 ILE Chi-restraints excluded: chain 1 residue 129 LEU Chi-restraints excluded: chain 1 residue 148 LEU Chi-restraints excluded: chain 4 residue 129 LEU Chi-restraints excluded: chain b residue 11 ASN Chi-restraints excluded: chain b residue 90 THR Chi-restraints excluded: chain b residue 92 GLU Chi-restraints excluded: chain b residue 109 THR Chi-restraints excluded: chain b residue 148 GLU Chi-restraints excluded: chain b residue 219 SER Chi-restraints excluded: chain b residue 281 VAL Chi-restraints excluded: chain b residue 313 ASP Chi-restraints excluded: chain f residue 109 THR Chi-restraints excluded: chain f residue 281 VAL Chi-restraints excluded: chain f residue 307 THR Chi-restraints excluded: chain e residue 90 THR Chi-restraints excluded: chain e residue 109 THR Chi-restraints excluded: chain e residue 148 GLU Chi-restraints excluded: chain e residue 313 ASP Chi-restraints excluded: chain d residue 109 THR Chi-restraints excluded: chain d residue 242 ASP Chi-restraints excluded: chain d residue 281 VAL Chi-restraints excluded: chain d residue 307 THR Chi-restraints excluded: chain d residue 344 SER Chi-restraints excluded: chain d residue 372 VAL Chi-restraints excluded: chain c residue 109 THR Chi-restraints excluded: chain c residue 161 SER Chi-restraints excluded: chain c residue 259 ILE Chi-restraints excluded: chain c residue 281 VAL Chi-restraints excluded: chain c residue 302 VAL Chi-restraints excluded: chain c residue 307 THR Chi-restraints excluded: chain c residue 313 ASP Chi-restraints excluded: chain A residue 12 LEU Chi-restraints excluded: chain F residue 24 ASP Chi-restraints excluded: chain F residue 25 ILE Chi-restraints excluded: chain C residue 25 ILE Chi-restraints excluded: chain P residue 163 ILE Chi-restraints excluded: chain O residue 161 VAL Chi-restraints excluded: chain g residue 10 THR Chi-restraints excluded: chain g residue 103 SER Chi-restraints excluded: chain g residue 161 SER Chi-restraints excluded: chain g residue 197 ASN Chi-restraints excluded: chain g residue 219 SER Chi-restraints excluded: chain g residue 222 SER Chi-restraints excluded: chain g residue 307 THR Chi-restraints excluded: chain g residue 309 THR Chi-restraints excluded: chain g residue 374 VAL Chi-restraints excluded: chain g residue 383 LEU Chi-restraints excluded: chain S residue 53 LEU Chi-restraints excluded: chain S residue 200 VAL Chi-restraints excluded: chain S residue 258 VAL Chi-restraints excluded: chain S residue 261 VAL Chi-restraints excluded: chain h residue 103 SER Chi-restraints excluded: chain h residue 127 LEU Chi-restraints excluded: chain h residue 161 SER Chi-restraints excluded: chain h residue 219 SER Chi-restraints excluded: chain h residue 222 SER Chi-restraints excluded: chain h residue 230 THR Chi-restraints excluded: chain h residue 282 THR Chi-restraints excluded: chain h residue 307 THR Chi-restraints excluded: chain h residue 374 VAL Chi-restraints excluded: chain h residue 383 LEU Chi-restraints excluded: chain l residue 10 THR Chi-restraints excluded: chain l residue 19 ILE Chi-restraints excluded: chain l residue 96 SER Chi-restraints excluded: chain l residue 103 SER Chi-restraints excluded: chain l residue 127 LEU Chi-restraints excluded: chain l residue 148 GLU Chi-restraints excluded: chain l residue 219 SER Chi-restraints excluded: chain l residue 222 SER Chi-restraints excluded: chain l residue 259 ILE Chi-restraints excluded: chain l residue 282 THR Chi-restraints excluded: chain l residue 307 THR Chi-restraints excluded: chain l residue 374 VAL Chi-restraints excluded: chain l residue 383 LEU Chi-restraints excluded: chain k residue 103 SER Chi-restraints excluded: chain k residue 127 LEU Chi-restraints excluded: chain k residue 161 SER Chi-restraints excluded: chain k residue 219 SER Chi-restraints excluded: chain k residue 282 THR Chi-restraints excluded: chain k residue 307 THR Chi-restraints excluded: chain k residue 374 VAL Chi-restraints excluded: chain j residue 10 THR Chi-restraints excluded: chain j residue 103 SER Chi-restraints excluded: chain j residue 161 SER Chi-restraints excluded: chain j residue 192 THR Chi-restraints excluded: chain j residue 197 ASN Chi-restraints excluded: chain j residue 222 SER Chi-restraints excluded: chain j residue 226 ILE Chi-restraints excluded: chain j residue 275 ASP Chi-restraints excluded: chain j residue 307 THR Chi-restraints excluded: chain j residue 309 THR Chi-restraints excluded: chain i residue 10 THR Chi-restraints excluded: chain i residue 103 SER Chi-restraints excluded: chain i residue 127 LEU Chi-restraints excluded: chain i residue 148 GLU Chi-restraints excluded: chain i residue 307 THR Chi-restraints excluded: chain i residue 309 THR Chi-restraints excluded: chain i residue 383 LEU Chi-restraints excluded: chain T residue 53 LEU Chi-restraints excluded: chain T residue 200 VAL Chi-restraints excluded: chain T residue 258 VAL Chi-restraints excluded: chain T residue 261 VAL Chi-restraints excluded: chain X residue 53 LEU Chi-restraints excluded: chain X residue 200 VAL Chi-restraints excluded: chain X residue 258 VAL Chi-restraints excluded: chain X residue 261 VAL Chi-restraints excluded: chain W residue 200 VAL Chi-restraints excluded: chain W residue 258 VAL Chi-restraints excluded: chain W residue 261 VAL Chi-restraints excluded: chain V residue 53 LEU Chi-restraints excluded: chain V residue 91 VAL Chi-restraints excluded: chain V residue 200 VAL Chi-restraints excluded: chain V residue 258 VAL Chi-restraints excluded: chain V residue 261 VAL Chi-restraints excluded: chain U residue 53 LEU Chi-restraints excluded: chain U residue 261 VAL Chi-restraints excluded: chain m residue 10 THR Chi-restraints excluded: chain m residue 75 ARG Chi-restraints excluded: chain m residue 127 LEU Chi-restraints excluded: chain m residue 146 LEU Chi-restraints excluded: chain m residue 185 VAL Chi-restraints excluded: chain m residue 282 THR Chi-restraints excluded: chain m residue 307 THR Chi-restraints excluded: chain m residue 353 VAL Chi-restraints excluded: chain m residue 373 GLU Chi-restraints excluded: chain m residue 374 VAL Chi-restraints excluded: chain n residue 10 THR Chi-restraints excluded: chain n residue 143 MET Chi-restraints excluded: chain n residue 244 THR Chi-restraints excluded: chain n residue 252 ASN Chi-restraints excluded: chain n residue 282 THR Chi-restraints excluded: chain n residue 307 THR Chi-restraints excluded: chain s residue 87 THR Chi-restraints excluded: chain s residue 102 ILE Chi-restraints excluded: chain s residue 116 ASP Chi-restraints excluded: chain s residue 222 SER Chi-restraints excluded: chain s residue 230 THR Chi-restraints excluded: chain s residue 243 GLU Chi-restraints excluded: chain s residue 295 LEU Chi-restraints excluded: chain s residue 307 THR Chi-restraints excluded: chain s residue 344 SER Chi-restraints excluded: chain s residue 360 THR Chi-restraints excluded: chain r residue 25 SER Chi-restraints excluded: chain r residue 75 ARG Chi-restraints excluded: chain r residue 197 ASN Chi-restraints excluded: chain r residue 244 THR Chi-restraints excluded: chain r residue 260 ARG Chi-restraints excluded: chain r residue 282 THR Chi-restraints excluded: chain r residue 307 THR Chi-restraints excluded: chain r residue 353 VAL Chi-restraints excluded: chain r residue 380 THR Chi-restraints excluded: chain q residue 10 THR Chi-restraints excluded: chain q residue 75 ARG Chi-restraints excluded: chain q residue 143 MET Chi-restraints excluded: chain q residue 252 ASN Chi-restraints excluded: chain q residue 282 THR Chi-restraints excluded: chain q residue 307 THR Chi-restraints excluded: chain q residue 362 VAL Chi-restraints excluded: chain p residue 10 THR Chi-restraints excluded: chain p residue 75 ARG Chi-restraints excluded: chain p residue 128 LEU Chi-restraints excluded: chain p residue 146 LEU Chi-restraints excluded: chain p residue 185 VAL Chi-restraints excluded: chain p residue 282 THR Chi-restraints excluded: chain p residue 307 THR Chi-restraints excluded: chain p residue 373 GLU Chi-restraints excluded: chain o residue 10 THR Chi-restraints excluded: chain o residue 75 ARG Chi-restraints excluded: chain o residue 197 ASN Chi-restraints excluded: chain o residue 282 THR Chi-restraints excluded: chain o residue 307 THR Chi-restraints excluded: chain o residue 353 VAL Chi-restraints excluded: chain t residue 87 THR Chi-restraints excluded: chain t residue 127 LEU Chi-restraints excluded: chain t residue 161 SER Chi-restraints excluded: chain t residue 230 THR Chi-restraints excluded: chain t residue 276 SER Chi-restraints excluded: chain t residue 307 THR Chi-restraints excluded: chain t residue 360 THR Chi-restraints excluded: chain x residue 90 THR Chi-restraints excluded: chain x residue 102 ILE Chi-restraints excluded: chain x residue 127 LEU Chi-restraints excluded: chain x residue 161 SER Chi-restraints excluded: chain x residue 226 ILE Chi-restraints excluded: chain x residue 230 THR Chi-restraints excluded: chain x residue 243 GLU Chi-restraints excluded: chain x residue 276 SER Chi-restraints excluded: chain x residue 307 THR Chi-restraints excluded: chain x residue 360 THR Chi-restraints excluded: chain x residue 380 THR Chi-restraints excluded: chain w residue 8 THR Chi-restraints excluded: chain w residue 87 THR Chi-restraints excluded: chain w residue 127 LEU Chi-restraints excluded: chain w residue 161 SER Chi-restraints excluded: chain w residue 219 SER Chi-restraints excluded: chain w residue 230 THR Chi-restraints excluded: chain w residue 276 SER Chi-restraints excluded: chain w residue 307 THR Chi-restraints excluded: chain w residue 309 THR Chi-restraints excluded: chain w residue 312 LYS Chi-restraints excluded: chain w residue 360 THR Chi-restraints excluded: chain v residue 25 SER Chi-restraints excluded: chain v residue 75 ARG Chi-restraints excluded: chain v residue 87 THR Chi-restraints excluded: chain v residue 116 ASP Chi-restraints excluded: chain v residue 192 THR Chi-restraints excluded: chain v residue 222 SER Chi-restraints excluded: chain v residue 226 ILE Chi-restraints excluded: chain v residue 230 THR Chi-restraints excluded: chain v residue 243 GLU Chi-restraints excluded: chain v residue 295 LEU Chi-restraints excluded: chain v residue 307 THR Chi-restraints excluded: chain v residue 360 THR Chi-restraints excluded: chain u residue 34 THR Chi-restraints excluded: chain u residue 90 THR Chi-restraints excluded: chain u residue 127 LEU Chi-restraints excluded: chain u residue 161 SER Chi-restraints excluded: chain u residue 222 SER Chi-restraints excluded: chain u residue 230 THR Chi-restraints excluded: chain u residue 243 GLU Chi-restraints excluded: chain u residue 307 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1434 random chunks: chunk 723 optimal weight: 6.9990 chunk 404 optimal weight: 40.0000 chunk 1083 optimal weight: 10.0000 chunk 886 optimal weight: 50.0000 chunk 359 optimal weight: 0.8980 chunk 1304 optimal weight: 8.9990 chunk 1409 optimal weight: 5.9990 chunk 1161 optimal weight: 8.9990 chunk 1293 optimal weight: 10.0000 chunk 444 optimal weight: 5.9990 chunk 1046 optimal weight: 4.9990 overall best weight: 4.9788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b 136 GLN f 136 GLN e 136 GLN d 136 GLN c 137 GLN c 172 ASN ** g 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 122 ASN g 197 ASN g 350 GLN h 77 GLN h 94 GLN l 11 ASN k 77 GLN j 122 ASN j 197 ASN ** j 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 77 GLN i 350 GLN U 173 GLN m 5 HIS m 122 ASN ** n 122 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 5 HIS ** s 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 367 ASN q 44 ASN ** q 122 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 122 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 197 ASN w 5 HIS v 5 HIS v 77 GLN ** u 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 248 ASN u 328 GLN u 350 GLN Total number of N/Q/H flips: 30 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8218 moved from start: 0.2549 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.110 112200 Z= 0.324 Angle : 0.604 10.625 152856 Z= 0.312 Chirality : 0.046 0.200 17550 Planarity : 0.005 0.055 20160 Dihedral : 5.687 55.403 15845 Min Nonbonded Distance : 2.060 Molprobity Statistics. All-atom Clashscore : 9.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.88 % Favored : 93.12 % Rotamer: Outliers : 4.45 % Allowed : 13.06 % Favored : 82.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: -3.09 (0.06), residues: 14412 helix: -1.90 (0.07), residues: 5136 sheet: -3.03 (0.11), residues: 1710 loop : -1.86 (0.07), residues: 7566 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP 5 101 HIS 0.007 0.001 HIS C 17 PHE 0.019 0.002 PHE e 4 TYR 0.023 0.002 TYR t 264 ARG 0.007 0.001 ARG g 270 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28824 Ramachandran restraints generated. 14412 Oldfield, 0 Emsley, 14412 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28824 Ramachandran restraints generated. 14412 Oldfield, 0 Emsley, 14412 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1985 residues out of total 11388 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 506 poor density : 1479 time to evaluate : 8.797 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 25 SER cc_start: 0.8710 (m) cc_final: 0.8415 (p) REVERT: a 92 GLU cc_start: 0.7345 (mp0) cc_final: 0.6981 (mp0) REVERT: a 160 ASN cc_start: 0.7039 (t0) cc_final: 0.6731 (t0) REVERT: G 12 MET cc_start: 0.6008 (mmp) cc_final: 0.5705 (mmp) REVERT: G 56 MET cc_start: 0.1887 (tpp) cc_final: 0.1301 (ppp) REVERT: B 34 ARG cc_start: 0.5305 (mmt-90) cc_final: 0.4846 (mpp-170) REVERT: B 36 ARG cc_start: 0.5688 (mmt-90) cc_final: 0.4433 (tpp-160) REVERT: b 19 ILE cc_start: 0.9041 (mt) cc_final: 0.8817 (mt) REVERT: b 160 ASN cc_start: 0.7199 (OUTLIER) cc_final: 0.6562 (t0) REVERT: b 258 ILE cc_start: 0.8419 (OUTLIER) cc_final: 0.8124 (mt) REVERT: f 116 ASP cc_start: 0.7574 (m-30) cc_final: 0.7314 (m-30) REVERT: f 226 ILE cc_start: 0.8341 (OUTLIER) cc_final: 0.8037 (mt) REVERT: e 19 ILE cc_start: 0.9097 (mt) cc_final: 0.8864 (mt) REVERT: e 160 ASN cc_start: 0.7113 (OUTLIER) cc_final: 0.6423 (t0) REVERT: e 258 ILE cc_start: 0.8458 (OUTLIER) cc_final: 0.8196 (mt) REVERT: d 4 PHE cc_start: 0.9192 (t80) cc_final: 0.8961 (t80) REVERT: d 25 SER cc_start: 0.8660 (m) cc_final: 0.8403 (p) REVERT: d 92 GLU cc_start: 0.7490 (mp0) cc_final: 0.7278 (mp0) REVERT: d 160 ASN cc_start: 0.7041 (t0) cc_final: 0.6697 (t0) REVERT: c 141 THR cc_start: 0.8788 (t) cc_final: 0.8582 (t) REVERT: c 226 ILE cc_start: 0.8417 (mt) cc_final: 0.8128 (mt) REVERT: c 246 ARG cc_start: 0.9030 (ttm-80) cc_final: 0.8703 (tpt90) REVERT: A 44 ARG cc_start: 0.8131 (mtp180) cc_final: 0.7666 (mtp180) REVERT: F 4 MET cc_start: 0.0688 (ptt) cc_final: 0.0410 (ptm) REVERT: F 36 ARG cc_start: 0.5879 (mmt-90) cc_final: 0.4573 (tpp-160) REVERT: E 34 ARG cc_start: 0.5335 (mmt-90) cc_final: 0.4927 (mpp-170) REVERT: E 36 ARG cc_start: 0.5580 (mmt-90) cc_final: 0.4370 (tpp-160) REVERT: C 88 ARG cc_start: 0.7925 (ttp80) cc_final: 0.7615 (ptm-80) REVERT: O 57 ARG cc_start: 0.4462 (mmt-90) cc_final: 0.2820 (ptp-170) REVERT: H 12 MET cc_start: 0.3513 (mtp) cc_final: 0.2843 (ttm) REVERT: H 56 MET cc_start: 0.1590 (tpp) cc_final: 0.1170 (ppp) REVERT: L 56 MET cc_start: 0.1619 (tpp) cc_final: 0.1257 (ppp) REVERT: K 12 MET cc_start: 0.3548 (mtp) cc_final: 0.2824 (ttm) REVERT: K 56 MET cc_start: 0.1627 (tpp) cc_final: 0.1265 (ppp) REVERT: J 12 MET cc_start: 0.6019 (mmp) cc_final: 0.5631 (mmp) REVERT: J 56 MET cc_start: 0.1869 (tpp) cc_final: 0.1302 (ppp) REVERT: I 56 MET cc_start: 0.2531 (tpp) cc_final: 0.1945 (ppp) REVERT: g 289 LEU cc_start: 0.9032 (OUTLIER) cc_final: 0.8824 (mm) REVERT: g 353 VAL cc_start: 0.9445 (OUTLIER) cc_final: 0.9192 (p) REVERT: g 362 VAL cc_start: 0.9273 (t) cc_final: 0.9009 (m) REVERT: S 53 LEU cc_start: 0.2776 (OUTLIER) cc_final: 0.2443 (tp) REVERT: h 127 LEU cc_start: 0.9379 (OUTLIER) cc_final: 0.9049 (mt) REVERT: h 282 THR cc_start: 0.8991 (OUTLIER) cc_final: 0.8741 (p) REVERT: l 25 SER cc_start: 0.8460 (m) cc_final: 0.8247 (t) REVERT: k 127 LEU cc_start: 0.9342 (OUTLIER) cc_final: 0.9023 (mt) REVERT: k 282 THR cc_start: 0.8967 (OUTLIER) cc_final: 0.8704 (p) REVERT: k 383 LEU cc_start: 0.6118 (OUTLIER) cc_final: 0.5846 (mp) REVERT: j 11 ASN cc_start: 0.8484 (t0) cc_final: 0.8223 (t0) REVERT: j 38 GLN cc_start: 0.8394 (OUTLIER) cc_final: 0.7837 (pm20) REVERT: j 282 THR cc_start: 0.9090 (m) cc_final: 0.8799 (p) REVERT: j 376 ASP cc_start: 0.8133 (m-30) cc_final: 0.7900 (m-30) REVERT: i 282 THR cc_start: 0.9057 (m) cc_final: 0.8694 (p) REVERT: i 376 ASP cc_start: 0.8206 (m-30) cc_final: 0.7877 (m-30) REVERT: n 190 SER cc_start: 0.8625 (t) cc_final: 0.8385 (p) REVERT: s 376 ASP cc_start: 0.7356 (m-30) cc_final: 0.7042 (m-30) REVERT: r 75 ARG cc_start: 0.9195 (OUTLIER) cc_final: 0.8957 (tpt90) REVERT: q 75 ARG cc_start: 0.9248 (OUTLIER) cc_final: 0.8938 (tpt90) REVERT: q 153 ILE cc_start: 0.9291 (mt) cc_final: 0.9049 (mm) REVERT: q 326 LYS cc_start: 0.9238 (tttt) cc_final: 0.8997 (tttm) REVERT: p 51 SER cc_start: 0.8822 (p) cc_final: 0.8588 (t) REVERT: o 73 TYR cc_start: 0.9343 (m-80) cc_final: 0.9035 (m-80) REVERT: o 75 ARG cc_start: 0.9240 (OUTLIER) cc_final: 0.9021 (tpt90) REVERT: x 3 PHE cc_start: 0.8021 (t80) cc_final: 0.7777 (t80) REVERT: x 260 ARG cc_start: 0.8224 (tpp80) cc_final: 0.7792 (ttm170) REVERT: x 352 LYS cc_start: 0.8750 (mttt) cc_final: 0.8524 (mttm) REVERT: w 143 MET cc_start: 0.8758 (ttm) cc_final: 0.8532 (ttm) REVERT: w 260 ARG cc_start: 0.8058 (tpp80) cc_final: 0.7834 (mmm-85) REVERT: w 328 GLN cc_start: 0.8378 (tt0) cc_final: 0.8174 (tt0) REVERT: v 3 PHE cc_start: 0.8136 (t80) cc_final: 0.7887 (t80) REVERT: v 319 ARG cc_start: 0.8576 (mtm-85) cc_final: 0.8176 (mtm-85) REVERT: v 376 ASP cc_start: 0.7067 (m-30) cc_final: 0.6811 (m-30) REVERT: u 74 ASN cc_start: 0.8019 (m-40) cc_final: 0.7816 (m-40) outliers start: 506 outliers final: 324 residues processed: 1863 average time/residue: 1.0120 time to fit residues: 3307.1205 Evaluate side-chains 1705 residues out of total 11388 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 341 poor density : 1364 time to evaluate : 8.701 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain a residue 109 THR Chi-restraints excluded: chain a residue 119 SER Chi-restraints excluded: chain a residue 148 GLU Chi-restraints excluded: chain a residue 162 THR Chi-restraints excluded: chain a residue 219 SER Chi-restraints excluded: chain a residue 252 ASN Chi-restraints excluded: chain a residue 282 THR Chi-restraints excluded: chain a residue 307 THR Chi-restraints excluded: chain a residue 313 ASP Chi-restraints excluded: chain a residue 344 SER Chi-restraints excluded: chain M residue 163 ILE Chi-restraints excluded: chain 1 residue 148 LEU Chi-restraints excluded: chain 2 residue 25 LEU Chi-restraints excluded: chain 2 residue 148 LEU Chi-restraints excluded: chain b residue 90 THR Chi-restraints excluded: chain b residue 109 THR Chi-restraints excluded: chain b residue 160 ASN Chi-restraints excluded: chain b residue 162 THR Chi-restraints excluded: chain b residue 219 SER Chi-restraints excluded: chain b residue 242 ASP Chi-restraints excluded: chain b residue 258 ILE Chi-restraints excluded: chain b residue 281 VAL Chi-restraints excluded: chain b residue 282 THR Chi-restraints excluded: chain b residue 307 THR Chi-restraints excluded: chain b residue 325 LEU Chi-restraints excluded: chain b residue 366 GLU Chi-restraints excluded: chain b residue 372 VAL Chi-restraints excluded: chain f residue 109 THR Chi-restraints excluded: chain f residue 162 THR Chi-restraints excluded: chain f residue 226 ILE Chi-restraints excluded: chain f residue 249 LEU Chi-restraints excluded: chain f residue 281 VAL Chi-restraints excluded: chain f residue 282 THR Chi-restraints excluded: chain f residue 307 THR Chi-restraints excluded: chain f residue 372 VAL Chi-restraints excluded: chain f residue 374 VAL Chi-restraints excluded: chain e residue 11 ASN Chi-restraints excluded: chain e residue 90 THR Chi-restraints excluded: chain e residue 109 THR Chi-restraints excluded: chain e residue 160 ASN Chi-restraints excluded: chain e residue 162 THR Chi-restraints excluded: chain e residue 219 SER Chi-restraints excluded: chain e residue 242 ASP Chi-restraints excluded: chain e residue 258 ILE Chi-restraints excluded: chain e residue 282 THR Chi-restraints excluded: chain e residue 307 THR Chi-restraints excluded: chain e residue 325 LEU Chi-restraints excluded: chain e residue 372 VAL Chi-restraints excluded: chain d residue 109 THR Chi-restraints excluded: chain d residue 148 GLU Chi-restraints excluded: chain d residue 162 THR Chi-restraints excluded: chain d residue 226 ILE Chi-restraints excluded: chain d residue 242 ASP Chi-restraints excluded: chain d residue 281 VAL Chi-restraints excluded: chain d residue 282 THR Chi-restraints excluded: chain d residue 307 THR Chi-restraints excluded: chain d residue 313 ASP Chi-restraints excluded: chain d residue 344 SER Chi-restraints excluded: chain d residue 372 VAL Chi-restraints excluded: chain c residue 32 VAL Chi-restraints excluded: chain c residue 87 THR Chi-restraints excluded: chain c residue 109 THR Chi-restraints excluded: chain c residue 161 SER Chi-restraints excluded: chain c residue 281 VAL Chi-restraints excluded: chain c residue 282 THR Chi-restraints excluded: chain c residue 307 THR Chi-restraints excluded: chain A residue 12 LEU Chi-restraints excluded: chain A residue 24 ASP Chi-restraints excluded: chain F residue 25 ILE Chi-restraints excluded: chain D residue 57 SER Chi-restraints excluded: chain C residue 6 ARG Chi-restraints excluded: chain N residue 191 VAL Chi-restraints excluded: chain R residue 117 LEU Chi-restraints excluded: chain Q residue 117 LEU Chi-restraints excluded: chain Q residue 191 VAL Chi-restraints excluded: chain P residue 163 ILE Chi-restraints excluded: chain O residue 161 VAL Chi-restraints excluded: chain g residue 10 THR Chi-restraints excluded: chain g residue 25 SER Chi-restraints excluded: chain g residue 103 SER Chi-restraints excluded: chain g residue 127 LEU Chi-restraints excluded: chain g residue 161 SER Chi-restraints excluded: chain g residue 219 SER Chi-restraints excluded: chain g residue 222 SER Chi-restraints excluded: chain g residue 229 VAL Chi-restraints excluded: chain g residue 282 THR Chi-restraints excluded: chain g residue 289 LEU Chi-restraints excluded: chain g residue 307 THR Chi-restraints excluded: chain g residue 309 THR Chi-restraints excluded: chain g residue 341 ASP Chi-restraints excluded: chain g residue 353 VAL Chi-restraints excluded: chain g residue 383 LEU Chi-restraints excluded: chain S residue 53 LEU Chi-restraints excluded: chain S residue 200 VAL Chi-restraints excluded: chain S residue 258 VAL Chi-restraints excluded: chain S residue 261 VAL Chi-restraints excluded: chain h residue 25 SER Chi-restraints excluded: chain h residue 42 LYS Chi-restraints excluded: chain h residue 51 SER Chi-restraints excluded: chain h residue 127 LEU Chi-restraints excluded: chain h residue 161 SER Chi-restraints excluded: chain h residue 219 SER Chi-restraints excluded: chain h residue 222 SER Chi-restraints excluded: chain h residue 230 THR Chi-restraints excluded: chain h residue 282 THR Chi-restraints excluded: chain h residue 292 ASP Chi-restraints excluded: chain h residue 307 THR Chi-restraints excluded: chain h residue 309 THR Chi-restraints excluded: chain h residue 374 VAL Chi-restraints excluded: chain h residue 380 THR Chi-restraints excluded: chain h residue 383 LEU Chi-restraints excluded: chain l residue 10 THR Chi-restraints excluded: chain l residue 19 ILE Chi-restraints excluded: chain l residue 51 SER Chi-restraints excluded: chain l residue 86 GLU Chi-restraints excluded: chain l residue 96 SER Chi-restraints excluded: chain l residue 103 SER Chi-restraints excluded: chain l residue 127 LEU Chi-restraints excluded: chain l residue 148 GLU Chi-restraints excluded: chain l residue 181 VAL Chi-restraints excluded: chain l residue 219 SER Chi-restraints excluded: chain l residue 222 SER Chi-restraints excluded: chain l residue 259 ILE Chi-restraints excluded: chain l residue 292 ASP Chi-restraints excluded: chain l residue 303 ASP Chi-restraints excluded: chain l residue 307 THR Chi-restraints excluded: chain l residue 309 THR Chi-restraints excluded: chain l residue 374 VAL Chi-restraints excluded: chain l residue 376 ASP Chi-restraints excluded: chain l residue 383 LEU Chi-restraints excluded: chain k residue 10 THR Chi-restraints excluded: chain k residue 25 SER Chi-restraints excluded: chain k residue 42 LYS Chi-restraints excluded: chain k residue 103 SER Chi-restraints excluded: chain k residue 127 LEU Chi-restraints excluded: chain k residue 161 SER Chi-restraints excluded: chain k residue 219 SER Chi-restraints excluded: chain k residue 222 SER Chi-restraints excluded: chain k residue 230 THR Chi-restraints excluded: chain k residue 282 THR Chi-restraints excluded: chain k residue 292 ASP Chi-restraints excluded: chain k residue 307 THR Chi-restraints excluded: chain k residue 309 THR Chi-restraints excluded: chain k residue 374 VAL Chi-restraints excluded: chain k residue 383 LEU Chi-restraints excluded: chain j residue 10 THR Chi-restraints excluded: chain j residue 38 GLN Chi-restraints excluded: chain j residue 96 SER Chi-restraints excluded: chain j residue 103 SER Chi-restraints excluded: chain j residue 127 LEU Chi-restraints excluded: chain j residue 192 THR Chi-restraints excluded: chain j residue 219 SER Chi-restraints excluded: chain j residue 229 VAL Chi-restraints excluded: chain j residue 259 ILE Chi-restraints excluded: chain j residue 307 THR Chi-restraints excluded: chain j residue 309 THR Chi-restraints excluded: chain j residue 374 VAL Chi-restraints excluded: chain i residue 10 THR Chi-restraints excluded: chain i residue 19 ILE Chi-restraints excluded: chain i residue 51 SER Chi-restraints excluded: chain i residue 86 GLU Chi-restraints excluded: chain i residue 96 SER Chi-restraints excluded: chain i residue 103 SER Chi-restraints excluded: chain i residue 127 LEU Chi-restraints excluded: chain i residue 192 THR Chi-restraints excluded: chain i residue 219 SER Chi-restraints excluded: chain i residue 307 THR Chi-restraints excluded: chain i residue 309 THR Chi-restraints excluded: chain i residue 374 VAL Chi-restraints excluded: chain i residue 383 LEU Chi-restraints excluded: chain T residue 53 LEU Chi-restraints excluded: chain T residue 154 THR Chi-restraints excluded: chain T residue 200 VAL Chi-restraints excluded: chain T residue 258 VAL Chi-restraints excluded: chain T residue 261 VAL Chi-restraints excluded: chain X residue 53 LEU Chi-restraints excluded: chain X residue 200 VAL Chi-restraints excluded: chain X residue 258 VAL Chi-restraints excluded: chain X residue 261 VAL Chi-restraints excluded: chain W residue 154 THR Chi-restraints excluded: chain W residue 200 VAL Chi-restraints excluded: chain W residue 258 VAL Chi-restraints excluded: chain W residue 261 VAL Chi-restraints excluded: chain V residue 53 LEU Chi-restraints excluded: chain V residue 91 VAL Chi-restraints excluded: chain V residue 200 VAL Chi-restraints excluded: chain V residue 258 VAL Chi-restraints excluded: chain V residue 261 VAL Chi-restraints excluded: chain U residue 261 VAL Chi-restraints excluded: chain m residue 10 THR Chi-restraints excluded: chain m residue 127 LEU Chi-restraints excluded: chain m residue 128 LEU Chi-restraints excluded: chain m residue 143 MET Chi-restraints excluded: chain m residue 146 LEU Chi-restraints excluded: chain m residue 148 GLU Chi-restraints excluded: chain m residue 185 VAL Chi-restraints excluded: chain m residue 282 THR Chi-restraints excluded: chain m residue 307 THR Chi-restraints excluded: chain m residue 353 VAL Chi-restraints excluded: chain m residue 373 GLU Chi-restraints excluded: chain n residue 10 THR Chi-restraints excluded: chain n residue 25 SER Chi-restraints excluded: chain n residue 67 LEU Chi-restraints excluded: chain n residue 92 GLU Chi-restraints excluded: chain n residue 127 LEU Chi-restraints excluded: chain n residue 244 THR Chi-restraints excluded: chain n residue 275 ASP Chi-restraints excluded: chain n residue 282 THR Chi-restraints excluded: chain n residue 307 THR Chi-restraints excluded: chain n residue 380 THR Chi-restraints excluded: chain s residue 25 SER Chi-restraints excluded: chain s residue 32 VAL Chi-restraints excluded: chain s residue 87 THR Chi-restraints excluded: chain s residue 90 THR Chi-restraints excluded: chain s residue 127 LEU Chi-restraints excluded: chain s residue 192 THR Chi-restraints excluded: chain s residue 222 SER Chi-restraints excluded: chain s residue 230 THR Chi-restraints excluded: chain s residue 243 GLU Chi-restraints excluded: chain s residue 295 LEU Chi-restraints excluded: chain s residue 307 THR Chi-restraints excluded: chain s residue 344 SER Chi-restraints excluded: chain s residue 360 THR Chi-restraints excluded: chain s residue 380 THR Chi-restraints excluded: chain r residue 25 SER Chi-restraints excluded: chain r residue 75 ARG Chi-restraints excluded: chain r residue 143 MET Chi-restraints excluded: chain r residue 230 THR Chi-restraints excluded: chain r residue 282 THR Chi-restraints excluded: chain r residue 307 THR Chi-restraints excluded: chain r residue 353 VAL Chi-restraints excluded: chain r residue 380 THR Chi-restraints excluded: chain q residue 10 THR Chi-restraints excluded: chain q residue 25 SER Chi-restraints excluded: chain q residue 44 ASN Chi-restraints excluded: chain q residue 67 LEU Chi-restraints excluded: chain q residue 75 ARG Chi-restraints excluded: chain q residue 92 GLU Chi-restraints excluded: chain q residue 143 MET Chi-restraints excluded: chain q residue 230 THR Chi-restraints excluded: chain q residue 244 THR Chi-restraints excluded: chain q residue 275 ASP Chi-restraints excluded: chain q residue 282 THR Chi-restraints excluded: chain q residue 307 THR Chi-restraints excluded: chain q residue 362 VAL Chi-restraints excluded: chain q residue 380 THR Chi-restraints excluded: chain p residue 10 THR Chi-restraints excluded: chain p residue 127 LEU Chi-restraints excluded: chain p residue 128 LEU Chi-restraints excluded: chain p residue 143 MET Chi-restraints excluded: chain p residue 146 LEU Chi-restraints excluded: chain p residue 185 VAL Chi-restraints excluded: chain p residue 197 ASN Chi-restraints excluded: chain p residue 282 THR Chi-restraints excluded: chain p residue 307 THR Chi-restraints excluded: chain p residue 373 GLU Chi-restraints excluded: chain o residue 10 THR Chi-restraints excluded: chain o residue 25 SER Chi-restraints excluded: chain o residue 49 LEU Chi-restraints excluded: chain o residue 75 ARG Chi-restraints excluded: chain o residue 143 MET Chi-restraints excluded: chain o residue 230 THR Chi-restraints excluded: chain o residue 244 THR Chi-restraints excluded: chain o residue 282 THR Chi-restraints excluded: chain o residue 307 THR Chi-restraints excluded: chain o residue 353 VAL Chi-restraints excluded: chain o residue 373 GLU Chi-restraints excluded: chain o residue 380 THR Chi-restraints excluded: chain t residue 8 THR Chi-restraints excluded: chain t residue 25 SER Chi-restraints excluded: chain t residue 32 VAL Chi-restraints excluded: chain t residue 87 THR Chi-restraints excluded: chain t residue 127 LEU Chi-restraints excluded: chain t residue 161 SER Chi-restraints excluded: chain t residue 219 SER Chi-restraints excluded: chain t residue 230 THR Chi-restraints excluded: chain t residue 244 THR Chi-restraints excluded: chain t residue 276 SER Chi-restraints excluded: chain t residue 307 THR Chi-restraints excluded: chain t residue 360 THR Chi-restraints excluded: chain t residue 380 THR Chi-restraints excluded: chain x residue 25 SER Chi-restraints excluded: chain x residue 32 VAL Chi-restraints excluded: chain x residue 87 THR Chi-restraints excluded: chain x residue 90 THR Chi-restraints excluded: chain x residue 127 LEU Chi-restraints excluded: chain x residue 161 SER Chi-restraints excluded: chain x residue 162 THR Chi-restraints excluded: chain x residue 219 SER Chi-restraints excluded: chain x residue 230 THR Chi-restraints excluded: chain x residue 243 GLU Chi-restraints excluded: chain x residue 244 THR Chi-restraints excluded: chain x residue 245 CYS Chi-restraints excluded: chain x residue 252 ASN Chi-restraints excluded: chain x residue 276 SER Chi-restraints excluded: chain x residue 307 THR Chi-restraints excluded: chain x residue 360 THR Chi-restraints excluded: chain x residue 380 THR Chi-restraints excluded: chain w residue 8 THR Chi-restraints excluded: chain w residue 25 SER Chi-restraints excluded: chain w residue 32 VAL Chi-restraints excluded: chain w residue 87 THR Chi-restraints excluded: chain w residue 127 LEU Chi-restraints excluded: chain w residue 161 SER Chi-restraints excluded: chain w residue 219 SER Chi-restraints excluded: chain w residue 230 THR Chi-restraints excluded: chain w residue 244 THR Chi-restraints excluded: chain w residue 245 CYS Chi-restraints excluded: chain w residue 276 SER Chi-restraints excluded: chain w residue 282 THR Chi-restraints excluded: chain w residue 307 THR Chi-restraints excluded: chain w residue 309 THR Chi-restraints excluded: chain w residue 360 THR Chi-restraints excluded: chain v residue 25 SER Chi-restraints excluded: chain v residue 32 VAL Chi-restraints excluded: chain v residue 87 THR Chi-restraints excluded: chain v residue 90 THR Chi-restraints excluded: chain v residue 127 LEU Chi-restraints excluded: chain v residue 222 SER Chi-restraints excluded: chain v residue 230 THR Chi-restraints excluded: chain v residue 243 GLU Chi-restraints excluded: chain v residue 295 LEU Chi-restraints excluded: chain v residue 307 THR Chi-restraints excluded: chain v residue 344 SER Chi-restraints excluded: chain v residue 360 THR Chi-restraints excluded: chain v residue 380 THR Chi-restraints excluded: chain u residue 25 SER Chi-restraints excluded: chain u residue 32 VAL Chi-restraints excluded: chain u residue 34 THR Chi-restraints excluded: chain u residue 87 THR Chi-restraints excluded: chain u residue 90 THR Chi-restraints excluded: chain u residue 127 LEU Chi-restraints excluded: chain u residue 161 SER Chi-restraints excluded: chain u residue 162 THR Chi-restraints excluded: chain u residue 222 SER Chi-restraints excluded: chain u residue 230 THR Chi-restraints excluded: chain u residue 243 GLU Chi-restraints excluded: chain u residue 245 CYS Chi-restraints excluded: chain u residue 307 THR Chi-restraints excluded: chain u residue 360 THR Chi-restraints excluded: chain u residue 380 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1434 random chunks: chunk 1288 optimal weight: 8.9990 chunk 980 optimal weight: 8.9990 chunk 677 optimal weight: 4.9990 chunk 144 optimal weight: 30.0000 chunk 622 optimal weight: 50.0000 chunk 876 optimal weight: 50.0000 chunk 1309 optimal weight: 0.0980 chunk 1386 optimal weight: 5.9990 chunk 684 optimal weight: 6.9990 chunk 1240 optimal weight: 0.7980 chunk 373 optimal weight: 7.9990 overall best weight: 3.7786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: f 5 HIS c 137 GLN c 172 ASN ** L 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 11 ASN h 77 GLN l 172 ASN k 77 GLN k 172 ASN j 122 ASN ** j 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 44 ASN ** n 122 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 122 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 122 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 367 ASN v 367 ASN u 77 GLN u 350 GLN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8205 moved from start: 0.2873 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 112200 Z= 0.256 Angle : 0.562 8.403 152856 Z= 0.290 Chirality : 0.044 0.219 17550 Planarity : 0.004 0.050 20160 Dihedral : 5.349 45.398 15828 Min Nonbonded Distance : 2.052 Molprobity Statistics. All-atom Clashscore : 9.08 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.54 % Favored : 93.46 % Rotamer: Outliers : 4.19 % Allowed : 13.93 % Favored : 81.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: -2.63 (0.07), residues: 14412 helix: -1.31 (0.07), residues: 5130 sheet: -2.99 (0.11), residues: 1710 loop : -1.70 (0.07), residues: 7572 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP 5 101 HIS 0.004 0.001 HIS 2 144 PHE 0.018 0.001 PHE c 4 TYR 0.022 0.001 TYR s 264 ARG 0.012 0.000 ARG p 196 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28824 Ramachandran restraints generated. 14412 Oldfield, 0 Emsley, 14412 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28824 Ramachandran restraints generated. 14412 Oldfield, 0 Emsley, 14412 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1936 residues out of total 11388 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 477 poor density : 1459 time to evaluate : 8.719 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 25 SER cc_start: 0.8599 (m) cc_final: 0.8327 (p) REVERT: a 92 GLU cc_start: 0.7350 (mp0) cc_final: 0.6926 (mp0) REVERT: a 246 ARG cc_start: 0.8957 (mtp85) cc_final: 0.8740 (mmm160) REVERT: G 12 MET cc_start: 0.6093 (mmp) cc_final: 0.5884 (mmp) REVERT: G 56 MET cc_start: 0.1897 (tpp) cc_final: 0.1205 (ppp) REVERT: M 248 ARG cc_start: 0.2112 (mpt90) cc_final: 0.1092 (mmt180) REVERT: B 34 ARG cc_start: 0.5329 (mmt-90) cc_final: 0.4740 (mpp-170) REVERT: B 36 ARG cc_start: 0.5640 (mmt-90) cc_final: 0.4315 (tpt170) REVERT: b 19 ILE cc_start: 0.9043 (mt) cc_final: 0.8802 (mt) REVERT: b 160 ASN cc_start: 0.7121 (OUTLIER) cc_final: 0.6512 (t0) REVERT: b 258 ILE cc_start: 0.8465 (OUTLIER) cc_final: 0.8175 (mt) REVERT: f 25 SER cc_start: 0.8744 (m) cc_final: 0.8346 (p) REVERT: f 116 ASP cc_start: 0.7591 (m-30) cc_final: 0.7306 (m-30) REVERT: f 226 ILE cc_start: 0.8361 (OUTLIER) cc_final: 0.8025 (mt) REVERT: e 19 ILE cc_start: 0.9087 (mt) cc_final: 0.8867 (mt) REVERT: e 160 ASN cc_start: 0.7062 (OUTLIER) cc_final: 0.6438 (t0) REVERT: e 246 ARG cc_start: 0.8889 (mtp85) cc_final: 0.8684 (mmm-85) REVERT: e 258 ILE cc_start: 0.8587 (OUTLIER) cc_final: 0.8326 (mt) REVERT: d 25 SER cc_start: 0.8552 (m) cc_final: 0.8321 (p) REVERT: d 92 GLU cc_start: 0.7437 (mp0) cc_final: 0.7180 (mp0) REVERT: d 246 ARG cc_start: 0.8940 (mtp85) cc_final: 0.8717 (mmm160) REVERT: c 116 ASP cc_start: 0.7737 (m-30) cc_final: 0.7381 (m-30) REVERT: c 226 ILE cc_start: 0.8323 (OUTLIER) cc_final: 0.8001 (mt) REVERT: c 246 ARG cc_start: 0.9029 (ttm-80) cc_final: 0.8739 (tpt90) REVERT: F 4 MET cc_start: 0.0514 (ptt) cc_final: 0.0155 (ptm) REVERT: E 36 ARG cc_start: 0.5531 (mmt-90) cc_final: 0.4368 (tpp-160) REVERT: C 44 ARG cc_start: 0.8091 (tpt-90) cc_final: 0.7859 (tpt-90) REVERT: P 248 ARG cc_start: 0.1590 (mmt180) cc_final: 0.0634 (mmt180) REVERT: H 12 MET cc_start: 0.3704 (mtp) cc_final: 0.3125 (ttm) REVERT: H 56 MET cc_start: 0.1813 (tpp) cc_final: 0.1428 (ppp) REVERT: L 56 MET cc_start: 0.1826 (tpp) cc_final: 0.1401 (ppp) REVERT: K 56 MET cc_start: 0.1449 (tpp) cc_final: 0.1163 (ppp) REVERT: J 12 MET cc_start: 0.6066 (mmp) cc_final: 0.5815 (mmp) REVERT: J 56 MET cc_start: 0.1936 (tpp) cc_final: 0.1377 (ppp) REVERT: I 56 MET cc_start: 0.2701 (tpp) cc_final: 0.2186 (ppp) REVERT: g 38 GLN cc_start: 0.8459 (OUTLIER) cc_final: 0.8002 (pm20) REVERT: g 353 VAL cc_start: 0.9426 (p) cc_final: 0.9165 (p) REVERT: g 362 VAL cc_start: 0.9233 (t) cc_final: 0.8948 (m) REVERT: S 53 LEU cc_start: 0.2811 (OUTLIER) cc_final: 0.2484 (tp) REVERT: h 127 LEU cc_start: 0.9346 (OUTLIER) cc_final: 0.9016 (mt) REVERT: k 127 LEU cc_start: 0.9321 (OUTLIER) cc_final: 0.8992 (mt) REVERT: k 383 LEU cc_start: 0.6143 (OUTLIER) cc_final: 0.5756 (mp) REVERT: j 11 ASN cc_start: 0.8316 (t0) cc_final: 0.8070 (t0) REVERT: j 282 THR cc_start: 0.9065 (m) cc_final: 0.8784 (p) REVERT: j 376 ASP cc_start: 0.8065 (m-30) cc_final: 0.7814 (m-30) REVERT: i 282 THR cc_start: 0.9038 (m) cc_final: 0.8663 (p) REVERT: n 289 LEU cc_start: 0.8870 (OUTLIER) cc_final: 0.8473 (mm) REVERT: s 352 LYS cc_start: 0.8894 (mtpt) cc_final: 0.8613 (mtpp) REVERT: r 75 ARG cc_start: 0.9254 (OUTLIER) cc_final: 0.8964 (tpt90) REVERT: q 75 ARG cc_start: 0.9255 (OUTLIER) cc_final: 0.8899 (tpt90) REVERT: q 153 ILE cc_start: 0.9271 (mt) cc_final: 0.9016 (mm) REVERT: q 242 ASP cc_start: 0.7632 (p0) cc_final: 0.7376 (p0) REVERT: q 289 LEU cc_start: 0.8852 (OUTLIER) cc_final: 0.8499 (mm) REVERT: q 326 LYS cc_start: 0.9267 (tttt) cc_final: 0.8983 (tttm) REVERT: p 51 SER cc_start: 0.8809 (p) cc_final: 0.8604 (t) REVERT: o 75 ARG cc_start: 0.9309 (OUTLIER) cc_final: 0.9044 (tpt90) REVERT: x 3 PHE cc_start: 0.7969 (t80) cc_final: 0.7730 (t80) REVERT: x 260 ARG cc_start: 0.8097 (tpp80) cc_final: 0.7883 (mmm-85) REVERT: w 143 MET cc_start: 0.8717 (ttm) cc_final: 0.8487 (ttm) REVERT: w 260 ARG cc_start: 0.8024 (tpp80) cc_final: 0.7779 (mmm-85) REVERT: v 3 PHE cc_start: 0.8097 (t80) cc_final: 0.7861 (t80) REVERT: v 352 LYS cc_start: 0.8883 (mtpt) cc_final: 0.8611 (mtpp) REVERT: u 260 ARG cc_start: 0.8260 (tpp80) cc_final: 0.7830 (mmm-85) outliers start: 477 outliers final: 336 residues processed: 1804 average time/residue: 0.9106 time to fit residues: 2855.4176 Evaluate side-chains 1697 residues out of total 11388 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 352 poor density : 1345 time to evaluate : 8.759 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain a residue 64 SER Chi-restraints excluded: chain a residue 87 THR Chi-restraints excluded: chain a residue 109 THR Chi-restraints excluded: chain a residue 119 SER Chi-restraints excluded: chain a residue 148 GLU Chi-restraints excluded: chain a residue 219 SER Chi-restraints excluded: chain a residue 226 ILE Chi-restraints excluded: chain a residue 282 THR Chi-restraints excluded: chain a residue 307 THR Chi-restraints excluded: chain a residue 344 SER Chi-restraints excluded: chain M residue 163 ILE Chi-restraints excluded: chain M residue 191 VAL Chi-restraints excluded: chain B residue 44 ARG Chi-restraints excluded: chain 1 residue 148 LEU Chi-restraints excluded: chain 5 residue 127 THR Chi-restraints excluded: chain 2 residue 25 LEU Chi-restraints excluded: chain 2 residue 148 LEU Chi-restraints excluded: chain b residue 11 ASN Chi-restraints excluded: chain b residue 109 THR Chi-restraints excluded: chain b residue 148 GLU Chi-restraints excluded: chain b residue 160 ASN Chi-restraints excluded: chain b residue 219 SER Chi-restraints excluded: chain b residue 226 ILE Chi-restraints excluded: chain b residue 242 ASP Chi-restraints excluded: chain b residue 258 ILE Chi-restraints excluded: chain b residue 281 VAL Chi-restraints excluded: chain b residue 282 THR Chi-restraints excluded: chain b residue 307 THR Chi-restraints excluded: chain b residue 325 LEU Chi-restraints excluded: chain b residue 372 VAL Chi-restraints excluded: chain f residue 109 THR Chi-restraints excluded: chain f residue 226 ILE Chi-restraints excluded: chain f residue 249 LEU Chi-restraints excluded: chain f residue 281 VAL Chi-restraints excluded: chain f residue 282 THR Chi-restraints excluded: chain f residue 307 THR Chi-restraints excluded: chain f residue 372 VAL Chi-restraints excluded: chain e residue 11 ASN Chi-restraints excluded: chain e residue 87 THR Chi-restraints excluded: chain e residue 109 THR Chi-restraints excluded: chain e residue 148 GLU Chi-restraints excluded: chain e residue 160 ASN Chi-restraints excluded: chain e residue 219 SER Chi-restraints excluded: chain e residue 242 ASP Chi-restraints excluded: chain e residue 258 ILE Chi-restraints excluded: chain e residue 282 THR Chi-restraints excluded: chain e residue 307 THR Chi-restraints excluded: chain e residue 325 LEU Chi-restraints excluded: chain e residue 372 VAL Chi-restraints excluded: chain d residue 64 SER Chi-restraints excluded: chain d residue 87 THR Chi-restraints excluded: chain d residue 109 THR Chi-restraints excluded: chain d residue 148 GLU Chi-restraints excluded: chain d residue 226 ILE Chi-restraints excluded: chain d residue 242 ASP Chi-restraints excluded: chain d residue 252 ASN Chi-restraints excluded: chain d residue 281 VAL Chi-restraints excluded: chain d residue 282 THR Chi-restraints excluded: chain d residue 307 THR Chi-restraints excluded: chain d residue 344 SER Chi-restraints excluded: chain d residue 372 VAL Chi-restraints excluded: chain c residue 32 VAL Chi-restraints excluded: chain c residue 64 SER Chi-restraints excluded: chain c residue 87 THR Chi-restraints excluded: chain c residue 90 THR Chi-restraints excluded: chain c residue 109 THR Chi-restraints excluded: chain c residue 161 SER Chi-restraints excluded: chain c residue 226 ILE Chi-restraints excluded: chain c residue 252 ASN Chi-restraints excluded: chain c residue 281 VAL Chi-restraints excluded: chain c residue 282 THR Chi-restraints excluded: chain c residue 307 THR Chi-restraints excluded: chain A residue 12 LEU Chi-restraints excluded: chain A residue 24 ASP Chi-restraints excluded: chain E residue 30 LEU Chi-restraints excluded: chain D residue 92 LEU Chi-restraints excluded: chain C residue 6 ARG Chi-restraints excluded: chain N residue 165 VAL Chi-restraints excluded: chain R residue 117 LEU Chi-restraints excluded: chain Q residue 117 LEU Chi-restraints excluded: chain P residue 163 ILE Chi-restraints excluded: chain P residue 191 VAL Chi-restraints excluded: chain O residue 161 VAL Chi-restraints excluded: chain O residue 191 VAL Chi-restraints excluded: chain g residue 10 THR Chi-restraints excluded: chain g residue 38 GLN Chi-restraints excluded: chain g residue 103 SER Chi-restraints excluded: chain g residue 127 LEU Chi-restraints excluded: chain g residue 161 SER Chi-restraints excluded: chain g residue 219 SER Chi-restraints excluded: chain g residue 222 SER Chi-restraints excluded: chain g residue 226 ILE Chi-restraints excluded: chain g residue 259 ILE Chi-restraints excluded: chain g residue 282 THR Chi-restraints excluded: chain g residue 292 ASP Chi-restraints excluded: chain g residue 307 THR Chi-restraints excluded: chain g residue 309 THR Chi-restraints excluded: chain g residue 341 ASP Chi-restraints excluded: chain g residue 374 VAL Chi-restraints excluded: chain g residue 383 LEU Chi-restraints excluded: chain S residue 53 LEU Chi-restraints excluded: chain S residue 200 VAL Chi-restraints excluded: chain S residue 258 VAL Chi-restraints excluded: chain S residue 261 VAL Chi-restraints excluded: chain h residue 10 THR Chi-restraints excluded: chain h residue 42 LYS Chi-restraints excluded: chain h residue 51 SER Chi-restraints excluded: chain h residue 103 SER Chi-restraints excluded: chain h residue 127 LEU Chi-restraints excluded: chain h residue 161 SER Chi-restraints excluded: chain h residue 219 SER Chi-restraints excluded: chain h residue 307 THR Chi-restraints excluded: chain h residue 374 VAL Chi-restraints excluded: chain h residue 376 ASP Chi-restraints excluded: chain h residue 380 THR Chi-restraints excluded: chain h residue 383 LEU Chi-restraints excluded: chain l residue 10 THR Chi-restraints excluded: chain l residue 19 ILE Chi-restraints excluded: chain l residue 42 LYS Chi-restraints excluded: chain l residue 51 SER Chi-restraints excluded: chain l residue 86 GLU Chi-restraints excluded: chain l residue 96 SER Chi-restraints excluded: chain l residue 103 SER Chi-restraints excluded: chain l residue 127 LEU Chi-restraints excluded: chain l residue 148 GLU Chi-restraints excluded: chain l residue 181 VAL Chi-restraints excluded: chain l residue 219 SER Chi-restraints excluded: chain l residue 222 SER Chi-restraints excluded: chain l residue 229 VAL Chi-restraints excluded: chain l residue 259 ILE Chi-restraints excluded: chain l residue 275 ASP Chi-restraints excluded: chain l residue 282 THR Chi-restraints excluded: chain l residue 303 ASP Chi-restraints excluded: chain l residue 307 THR Chi-restraints excluded: chain l residue 309 THR Chi-restraints excluded: chain l residue 341 ASP Chi-restraints excluded: chain l residue 376 ASP Chi-restraints excluded: chain l residue 383 LEU Chi-restraints excluded: chain k residue 25 SER Chi-restraints excluded: chain k residue 42 LYS Chi-restraints excluded: chain k residue 51 SER Chi-restraints excluded: chain k residue 103 SER Chi-restraints excluded: chain k residue 127 LEU Chi-restraints excluded: chain k residue 161 SER Chi-restraints excluded: chain k residue 219 SER Chi-restraints excluded: chain k residue 226 ILE Chi-restraints excluded: chain k residue 307 THR Chi-restraints excluded: chain k residue 341 ASP Chi-restraints excluded: chain k residue 374 VAL Chi-restraints excluded: chain k residue 376 ASP Chi-restraints excluded: chain k residue 383 LEU Chi-restraints excluded: chain j residue 25 SER Chi-restraints excluded: chain j residue 96 SER Chi-restraints excluded: chain j residue 103 SER Chi-restraints excluded: chain j residue 127 LEU Chi-restraints excluded: chain j residue 192 THR Chi-restraints excluded: chain j residue 219 SER Chi-restraints excluded: chain j residue 222 SER Chi-restraints excluded: chain j residue 226 ILE Chi-restraints excluded: chain j residue 229 VAL Chi-restraints excluded: chain j residue 307 THR Chi-restraints excluded: chain i residue 10 THR Chi-restraints excluded: chain i residue 19 ILE Chi-restraints excluded: chain i residue 25 SER Chi-restraints excluded: chain i residue 51 SER Chi-restraints excluded: chain i residue 86 GLU Chi-restraints excluded: chain i residue 96 SER Chi-restraints excluded: chain i residue 103 SER Chi-restraints excluded: chain i residue 127 LEU Chi-restraints excluded: chain i residue 148 GLU Chi-restraints excluded: chain i residue 192 THR Chi-restraints excluded: chain i residue 219 SER Chi-restraints excluded: chain i residue 222 SER Chi-restraints excluded: chain i residue 275 ASP Chi-restraints excluded: chain i residue 292 ASP Chi-restraints excluded: chain i residue 307 THR Chi-restraints excluded: chain i residue 309 THR Chi-restraints excluded: chain i residue 374 VAL Chi-restraints excluded: chain i residue 383 LEU Chi-restraints excluded: chain T residue 53 LEU Chi-restraints excluded: chain T residue 154 THR Chi-restraints excluded: chain T residue 200 VAL Chi-restraints excluded: chain T residue 258 VAL Chi-restraints excluded: chain T residue 261 VAL Chi-restraints excluded: chain X residue 53 LEU Chi-restraints excluded: chain X residue 258 VAL Chi-restraints excluded: chain X residue 261 VAL Chi-restraints excluded: chain W residue 53 LEU Chi-restraints excluded: chain W residue 154 THR Chi-restraints excluded: chain W residue 200 VAL Chi-restraints excluded: chain W residue 258 VAL Chi-restraints excluded: chain W residue 261 VAL Chi-restraints excluded: chain V residue 53 LEU Chi-restraints excluded: chain V residue 91 VAL Chi-restraints excluded: chain V residue 200 VAL Chi-restraints excluded: chain V residue 258 VAL Chi-restraints excluded: chain V residue 261 VAL Chi-restraints excluded: chain U residue 205 ILE Chi-restraints excluded: chain U residue 261 VAL Chi-restraints excluded: chain m residue 10 THR Chi-restraints excluded: chain m residue 90 THR Chi-restraints excluded: chain m residue 127 LEU Chi-restraints excluded: chain m residue 128 LEU Chi-restraints excluded: chain m residue 146 LEU Chi-restraints excluded: chain m residue 185 VAL Chi-restraints excluded: chain m residue 282 THR Chi-restraints excluded: chain m residue 307 THR Chi-restraints excluded: chain m residue 373 GLU Chi-restraints excluded: chain m residue 374 VAL Chi-restraints excluded: chain n residue 10 THR Chi-restraints excluded: chain n residue 44 ASN Chi-restraints excluded: chain n residue 67 LEU Chi-restraints excluded: chain n residue 90 THR Chi-restraints excluded: chain n residue 92 GLU Chi-restraints excluded: chain n residue 148 GLU Chi-restraints excluded: chain n residue 244 THR Chi-restraints excluded: chain n residue 282 THR Chi-restraints excluded: chain n residue 289 LEU Chi-restraints excluded: chain n residue 307 THR Chi-restraints excluded: chain n residue 381 GLU Chi-restraints excluded: chain s residue 25 SER Chi-restraints excluded: chain s residue 32 VAL Chi-restraints excluded: chain s residue 34 THR Chi-restraints excluded: chain s residue 87 THR Chi-restraints excluded: chain s residue 90 THR Chi-restraints excluded: chain s residue 102 ILE Chi-restraints excluded: chain s residue 127 LEU Chi-restraints excluded: chain s residue 192 THR Chi-restraints excluded: chain s residue 222 SER Chi-restraints excluded: chain s residue 230 THR Chi-restraints excluded: chain s residue 295 LEU Chi-restraints excluded: chain s residue 307 THR Chi-restraints excluded: chain s residue 344 SER Chi-restraints excluded: chain s residue 360 THR Chi-restraints excluded: chain s residue 380 THR Chi-restraints excluded: chain r residue 25 SER Chi-restraints excluded: chain r residue 49 LEU Chi-restraints excluded: chain r residue 75 ARG Chi-restraints excluded: chain r residue 90 THR Chi-restraints excluded: chain r residue 143 MET Chi-restraints excluded: chain r residue 148 GLU Chi-restraints excluded: chain r residue 244 THR Chi-restraints excluded: chain r residue 282 THR Chi-restraints excluded: chain r residue 307 THR Chi-restraints excluded: chain r residue 380 THR Chi-restraints excluded: chain q residue 10 THR Chi-restraints excluded: chain q residue 25 SER Chi-restraints excluded: chain q residue 67 LEU Chi-restraints excluded: chain q residue 75 ARG Chi-restraints excluded: chain q residue 90 THR Chi-restraints excluded: chain q residue 92 GLU Chi-restraints excluded: chain q residue 148 GLU Chi-restraints excluded: chain q residue 230 THR Chi-restraints excluded: chain q residue 282 THR Chi-restraints excluded: chain q residue 289 LEU Chi-restraints excluded: chain q residue 307 THR Chi-restraints excluded: chain q residue 362 VAL Chi-restraints excluded: chain q residue 380 THR Chi-restraints excluded: chain p residue 10 THR Chi-restraints excluded: chain p residue 90 THR Chi-restraints excluded: chain p residue 127 LEU Chi-restraints excluded: chain p residue 128 LEU Chi-restraints excluded: chain p residue 146 LEU Chi-restraints excluded: chain p residue 185 VAL Chi-restraints excluded: chain p residue 282 THR Chi-restraints excluded: chain p residue 307 THR Chi-restraints excluded: chain p residue 373 GLU Chi-restraints excluded: chain p residue 374 VAL Chi-restraints excluded: chain o residue 10 THR Chi-restraints excluded: chain o residue 25 SER Chi-restraints excluded: chain o residue 75 ARG Chi-restraints excluded: chain o residue 90 THR Chi-restraints excluded: chain o residue 143 MET Chi-restraints excluded: chain o residue 148 GLU Chi-restraints excluded: chain o residue 282 THR Chi-restraints excluded: chain o residue 307 THR Chi-restraints excluded: chain o residue 353 VAL Chi-restraints excluded: chain o residue 380 THR Chi-restraints excluded: chain t residue 8 THR Chi-restraints excluded: chain t residue 32 VAL Chi-restraints excluded: chain t residue 87 THR Chi-restraints excluded: chain t residue 127 LEU Chi-restraints excluded: chain t residue 161 SER Chi-restraints excluded: chain t residue 219 SER Chi-restraints excluded: chain t residue 230 THR Chi-restraints excluded: chain t residue 244 THR Chi-restraints excluded: chain t residue 245 CYS Chi-restraints excluded: chain t residue 276 SER Chi-restraints excluded: chain t residue 282 THR Chi-restraints excluded: chain t residue 303 ASP Chi-restraints excluded: chain t residue 307 THR Chi-restraints excluded: chain t residue 360 THR Chi-restraints excluded: chain t residue 380 THR Chi-restraints excluded: chain x residue 25 SER Chi-restraints excluded: chain x residue 32 VAL Chi-restraints excluded: chain x residue 87 THR Chi-restraints excluded: chain x residue 90 THR Chi-restraints excluded: chain x residue 102 ILE Chi-restraints excluded: chain x residue 127 LEU Chi-restraints excluded: chain x residue 161 SER Chi-restraints excluded: chain x residue 226 ILE Chi-restraints excluded: chain x residue 230 THR Chi-restraints excluded: chain x residue 244 THR Chi-restraints excluded: chain x residue 245 CYS Chi-restraints excluded: chain x residue 276 SER Chi-restraints excluded: chain x residue 307 THR Chi-restraints excluded: chain x residue 360 THR Chi-restraints excluded: chain x residue 380 THR Chi-restraints excluded: chain w residue 8 THR Chi-restraints excluded: chain w residue 32 VAL Chi-restraints excluded: chain w residue 87 THR Chi-restraints excluded: chain w residue 127 LEU Chi-restraints excluded: chain w residue 161 SER Chi-restraints excluded: chain w residue 219 SER Chi-restraints excluded: chain w residue 230 THR Chi-restraints excluded: chain w residue 244 THR Chi-restraints excluded: chain w residue 276 SER Chi-restraints excluded: chain w residue 282 THR Chi-restraints excluded: chain w residue 307 THR Chi-restraints excluded: chain w residue 360 THR Chi-restraints excluded: chain w residue 380 THR Chi-restraints excluded: chain v residue 25 SER Chi-restraints excluded: chain v residue 32 VAL Chi-restraints excluded: chain v residue 34 THR Chi-restraints excluded: chain v residue 87 THR Chi-restraints excluded: chain v residue 90 THR Chi-restraints excluded: chain v residue 116 ASP Chi-restraints excluded: chain v residue 127 LEU Chi-restraints excluded: chain v residue 192 THR Chi-restraints excluded: chain v residue 222 SER Chi-restraints excluded: chain v residue 230 THR Chi-restraints excluded: chain v residue 295 LEU Chi-restraints excluded: chain v residue 307 THR Chi-restraints excluded: chain v residue 344 SER Chi-restraints excluded: chain v residue 360 THR Chi-restraints excluded: chain v residue 380 THR Chi-restraints excluded: chain u residue 25 SER Chi-restraints excluded: chain u residue 32 VAL Chi-restraints excluded: chain u residue 34 THR Chi-restraints excluded: chain u residue 87 THR Chi-restraints excluded: chain u residue 90 THR Chi-restraints excluded: chain u residue 102 ILE Chi-restraints excluded: chain u residue 127 LEU Chi-restraints excluded: chain u residue 161 SER Chi-restraints excluded: chain u residue 162 THR Chi-restraints excluded: chain u residue 222 SER Chi-restraints excluded: chain u residue 230 THR Chi-restraints excluded: chain u residue 245 CYS Chi-restraints excluded: chain u residue 307 THR Chi-restraints excluded: chain u residue 360 THR Chi-restraints excluded: chain u residue 374 VAL Chi-restraints excluded: chain u residue 380 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1434 random chunks: chunk 1154 optimal weight: 8.9990 chunk 786 optimal weight: 10.0000 chunk 20 optimal weight: 10.0000 chunk 1032 optimal weight: 10.0000 chunk 571 optimal weight: 50.0000 chunk 1182 optimal weight: 10.0000 chunk 958 optimal weight: 50.0000 chunk 1 optimal weight: 1.9990 chunk 707 optimal weight: 10.0000 chunk 1244 optimal weight: 10.0000 chunk 349 optimal weight: 10.0000 overall best weight: 8.1996 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: c 137 GLN c 172 ASN c 251 ASN ** L 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 11 ASN g 133 HIS h 77 GLN h 172 ASN h 367 ASN k 77 GLN j 122 ASN j 172 ASN j 350 GLN j 369 ASN X 240 GLN V 240 GLN m 197 ASN ** n 122 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 252 ASN ** q 122 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 122 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 197 ASN p 252 ASN t 350 GLN ** x 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 350 GLN u 328 GLN Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8281 moved from start: 0.3375 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.087 112200 Z= 0.502 Angle : 0.686 9.860 152856 Z= 0.354 Chirality : 0.050 0.253 17550 Planarity : 0.005 0.056 20160 Dihedral : 5.917 59.792 15812 Min Nonbonded Distance : 2.038 Molprobity Statistics. All-atom Clashscore : 10.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.37 % Favored : 91.63 % Rotamer: Outliers : 4.59 % Allowed : 14.66 % Favored : 80.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % 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: -2.55 (0.07), residues: 14412 helix: -1.18 (0.07), residues: 4914 sheet: -3.03 (0.12), residues: 1512 loop : -1.73 (0.07), residues: 7986 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP 2 101 HIS 0.006 0.001 HIS U 140 PHE 0.018 0.002 PHE i 321 TYR 0.033 0.002 TYR s 264 ARG 0.009 0.001 ARG B 80 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28824 Ramachandran restraints generated. 14412 Oldfield, 0 Emsley, 14412 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28824 Ramachandran restraints generated. 14412 Oldfield, 0 Emsley, 14412 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1900 residues out of total 11388 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 523 poor density : 1377 time to evaluate : 9.757 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: a 25 SER cc_start: 0.8919 (m) cc_final: 0.8618 (p) REVERT: a 92 GLU cc_start: 0.7403 (mp0) cc_final: 0.6985 (mp0) REVERT: G 12 MET cc_start: 0.6120 (mmp) cc_final: 0.5865 (mmp) REVERT: G 56 MET cc_start: 0.1985 (tpp) cc_final: 0.1192 (ppp) REVERT: B 34 ARG cc_start: 0.5354 (mmt-90) cc_final: 0.4556 (mpp-170) REVERT: B 36 ARG cc_start: 0.5522 (mmt-90) cc_final: 0.4283 (tpt170) REVERT: 1 135 LEU cc_start: 0.0549 (OUTLIER) cc_final: 0.0027 (tt) REVERT: 4 135 LEU cc_start: 0.0407 (OUTLIER) cc_final: -0.0105 (tt) REVERT: b 19 ILE cc_start: 0.9083 (mt) cc_final: 0.8853 (mt) REVERT: b 160 ASN cc_start: 0.7333 (OUTLIER) cc_final: 0.6640 (t0) REVERT: f 11 ASN cc_start: 0.6380 (t0) cc_final: 0.6007 (p0) REVERT: f 160 ASN cc_start: 0.7355 (t0) cc_final: 0.7113 (t0) REVERT: f 226 ILE cc_start: 0.8659 (OUTLIER) cc_final: 0.8377 (mt) REVERT: e 19 ILE cc_start: 0.9119 (mt) cc_final: 0.8895 (mt) REVERT: e 160 ASN cc_start: 0.7278 (OUTLIER) cc_final: 0.6607 (t0) REVERT: e 246 ARG cc_start: 0.8982 (mtp85) cc_final: 0.8755 (mmm-85) REVERT: d 25 SER cc_start: 0.8920 (m) cc_final: 0.8645 (p) REVERT: d 92 GLU cc_start: 0.7495 (mp0) cc_final: 0.7220 (mp0) REVERT: c 4 PHE cc_start: 0.9229 (t80) cc_final: 0.9028 (t80) REVERT: c 116 ASP cc_start: 0.7847 (m-30) cc_final: 0.7425 (m-30) REVERT: c 226 ILE cc_start: 0.8585 (OUTLIER) cc_final: 0.8295 (mt) REVERT: c 242 ASP cc_start: 0.4780 (OUTLIER) cc_final: 0.4495 (p0) REVERT: c 245 CYS cc_start: 0.7898 (m) cc_final: 0.7355 (m) REVERT: c 246 ARG cc_start: 0.9073 (ttm-80) cc_final: 0.8794 (tpt90) REVERT: A 7 ARG cc_start: 0.6011 (mmt90) cc_final: 0.5758 (mmt90) REVERT: F 4 MET cc_start: 0.0617 (ptt) cc_final: 0.0102 (ptm) REVERT: F 36 ARG cc_start: 0.5644 (mmt-90) cc_final: 0.4300 (tpp-160) REVERT: E 36 ARG cc_start: 0.5399 (mmt-90) cc_final: 0.4196 (tpt170) REVERT: D 36 ARG cc_start: 0.5298 (mmt-90) cc_final: 0.4191 (tpp-160) REVERT: N 93 ARG cc_start: 0.2612 (ptp-170) cc_final: 0.2257 (ptt90) REVERT: Q 93 ARG cc_start: 0.2604 (ptp-170) cc_final: 0.2084 (ptt90) REVERT: P 248 ARG cc_start: 0.2037 (mmt180) cc_final: 0.0824 (mmt90) REVERT: O 60 LEU cc_start: 0.4134 (tp) cc_final: 0.3909 (tp) REVERT: O 93 ARG cc_start: 0.2143 (ptp-170) cc_final: 0.1737 (ptt90) REVERT: H 12 MET cc_start: 0.4187 (mtp) cc_final: 0.3522 (ttm) REVERT: L 56 MET cc_start: 0.2035 (tpp) cc_final: 0.1624 (ppp) REVERT: K 12 MET cc_start: 0.3839 (mtt) cc_final: 0.3462 (ttm) REVERT: J 12 MET cc_start: 0.6036 (mmp) cc_final: 0.5774 (mmp) REVERT: J 56 MET cc_start: 0.1997 (tpp) cc_final: 0.1336 (ppp) REVERT: I 56 MET cc_start: 0.2793 (tpp) cc_final: 0.2141 (ppp) REVERT: g 38 GLN cc_start: 0.8450 (OUTLIER) cc_final: 0.7927 (pm20) REVERT: g 353 VAL cc_start: 0.9492 (OUTLIER) cc_final: 0.9221 (p) REVERT: S 53 LEU cc_start: 0.2784 (OUTLIER) cc_final: 0.2374 (tp) REVERT: j 38 GLN cc_start: 0.8400 (OUTLIER) cc_final: 0.7915 (pm20) REVERT: j 282 THR cc_start: 0.9144 (m) cc_final: 0.8866 (p) REVERT: j 376 ASP cc_start: 0.8240 (m-30) cc_final: 0.7944 (m-30) REVERT: i 269 ASN cc_start: 0.8981 (OUTLIER) cc_final: 0.8341 (p0) REVERT: i 282 THR cc_start: 0.9107 (m) cc_final: 0.8763 (p) REVERT: W 31 ARG cc_start: 0.5464 (ttm110) cc_final: 0.4318 (tpt90) REVERT: W 234 ARG cc_start: 0.0798 (mmt180) cc_final: -0.1025 (ptp-110) REVERT: n 289 LEU cc_start: 0.8949 (OUTLIER) cc_final: 0.8573 (mm) REVERT: q 289 LEU cc_start: 0.8960 (OUTLIER) cc_final: 0.8598 (mm) REVERT: q 326 LYS cc_start: 0.9325 (tttt) cc_final: 0.9080 (tttm) REVERT: p 51 SER cc_start: 0.8996 (p) cc_final: 0.8701 (t) REVERT: o 242 ASP cc_start: 0.7550 (p0) cc_final: 0.7215 (p0) REVERT: t 77 GLN cc_start: 0.8801 (OUTLIER) cc_final: 0.8563 (pt0) REVERT: x 3 PHE cc_start: 0.7940 (t80) cc_final: 0.7720 (t80) REVERT: x 13 ASP cc_start: 0.7849 (t70) cc_final: 0.7541 (t0) REVERT: x 260 ARG cc_start: 0.8330 (tpp80) cc_final: 0.8038 (mmm-85) REVERT: w 13 ASP cc_start: 0.7962 (t70) cc_final: 0.7669 (t0) REVERT: w 143 MET cc_start: 0.8878 (ttm) cc_final: 0.8552 (ttm) REVERT: v 3 PHE cc_start: 0.8089 (t80) cc_final: 0.7856 (t80) REVERT: u 260 ARG cc_start: 0.8424 (tpp80) cc_final: 0.7988 (mmm-85) outliers start: 523 outliers final: 394 residues processed: 1768 average time/residue: 0.9592 time to fit residues: 2935.7782 Evaluate side-chains 1709 residues out of total 11388 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 409 poor density : 1300 time to evaluate : 8.738 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain a residue 64 SER Chi-restraints excluded: chain a residue 87 THR Chi-restraints excluded: chain a residue 109 THR Chi-restraints excluded: chain a residue 119 SER Chi-restraints excluded: chain a residue 148 GLU Chi-restraints excluded: chain a residue 162 THR Chi-restraints excluded: chain a residue 219 SER Chi-restraints excluded: chain a residue 226 ILE Chi-restraints excluded: chain a residue 252 ASN Chi-restraints excluded: chain a residue 282 THR Chi-restraints excluded: chain a residue 307 THR Chi-restraints excluded: chain a residue 344 SER Chi-restraints excluded: chain M residue 191 VAL Chi-restraints excluded: chain 1 residue 135 LEU Chi-restraints excluded: chain 1 residue 148 LEU Chi-restraints excluded: chain 5 residue 127 THR Chi-restraints excluded: chain 4 residue 135 LEU Chi-restraints excluded: chain 2 residue 25 LEU Chi-restraints excluded: chain 2 residue 148 LEU Chi-restraints excluded: chain b residue 11 ASN Chi-restraints excluded: chain b residue 29 LEU Chi-restraints excluded: chain b residue 61 ILE Chi-restraints excluded: chain b residue 87 THR Chi-restraints excluded: chain b residue 109 THR Chi-restraints excluded: chain b residue 127 LEU Chi-restraints excluded: chain b residue 148 GLU Chi-restraints excluded: chain b residue 160 ASN Chi-restraints excluded: chain b residue 162 THR Chi-restraints excluded: chain b residue 219 SER Chi-restraints excluded: chain b residue 242 ASP Chi-restraints excluded: chain b residue 281 VAL Chi-restraints excluded: chain b residue 282 THR Chi-restraints excluded: chain b residue 307 THR Chi-restraints excluded: chain b residue 325 LEU Chi-restraints excluded: chain b residue 372 VAL Chi-restraints excluded: chain f residue 53 LYS Chi-restraints excluded: chain f residue 64 SER Chi-restraints excluded: chain f residue 87 THR Chi-restraints excluded: chain f residue 109 THR Chi-restraints excluded: chain f residue 127 LEU Chi-restraints excluded: chain f residue 162 THR Chi-restraints excluded: chain f residue 226 ILE Chi-restraints excluded: chain f residue 249 LEU Chi-restraints excluded: chain f residue 281 VAL Chi-restraints excluded: chain f residue 282 THR Chi-restraints excluded: chain f residue 307 THR Chi-restraints excluded: chain f residue 366 GLU Chi-restraints excluded: chain e residue 11 ASN Chi-restraints excluded: chain e residue 61 ILE Chi-restraints excluded: chain e residue 87 THR Chi-restraints excluded: chain e residue 109 THR Chi-restraints excluded: chain e residue 127 LEU Chi-restraints excluded: chain e residue 148 GLU Chi-restraints excluded: chain e residue 160 ASN Chi-restraints excluded: chain e residue 162 THR Chi-restraints excluded: chain e residue 219 SER Chi-restraints excluded: chain e residue 242 ASP Chi-restraints excluded: chain e residue 282 THR Chi-restraints excluded: chain e residue 307 THR Chi-restraints excluded: chain e residue 325 LEU Chi-restraints excluded: chain e residue 372 VAL Chi-restraints excluded: chain d residue 64 SER Chi-restraints excluded: chain d residue 87 THR Chi-restraints excluded: chain d residue 109 THR Chi-restraints excluded: chain d residue 148 GLU Chi-restraints excluded: chain d residue 162 THR Chi-restraints excluded: chain d residue 252 ASN Chi-restraints excluded: chain d residue 281 VAL Chi-restraints excluded: chain d residue 282 THR Chi-restraints excluded: chain d residue 307 THR Chi-restraints excluded: chain d residue 344 SER Chi-restraints excluded: chain d residue 372 VAL Chi-restraints excluded: chain c residue 32 VAL Chi-restraints excluded: chain c residue 64 SER Chi-restraints excluded: chain c residue 87 THR Chi-restraints excluded: chain c residue 90 THR Chi-restraints excluded: chain c residue 96 SER Chi-restraints excluded: chain c residue 109 THR Chi-restraints excluded: chain c residue 127 LEU Chi-restraints excluded: chain c residue 161 SER Chi-restraints excluded: chain c residue 226 ILE Chi-restraints excluded: chain c residue 242 ASP Chi-restraints excluded: chain c residue 281 VAL Chi-restraints excluded: chain c residue 282 THR Chi-restraints excluded: chain c residue 307 THR Chi-restraints excluded: chain c residue 374 VAL Chi-restraints excluded: chain A residue 12 LEU Chi-restraints excluded: chain A residue 24 ASP Chi-restraints excluded: chain A residue 48 ASP Chi-restraints excluded: chain F residue 44 ARG Chi-restraints excluded: chain C residue 6 ARG Chi-restraints excluded: chain N residue 165 VAL Chi-restraints excluded: chain N residue 191 VAL Chi-restraints excluded: chain R residue 18 ASP Chi-restraints excluded: chain R residue 117 LEU Chi-restraints excluded: chain Q residue 117 LEU Chi-restraints excluded: chain Q residue 191 VAL Chi-restraints excluded: chain P residue 191 VAL Chi-restraints excluded: chain O residue 161 VAL Chi-restraints excluded: chain O residue 191 VAL Chi-restraints excluded: chain g residue 10 THR Chi-restraints excluded: chain g residue 25 SER Chi-restraints excluded: chain g residue 38 GLN Chi-restraints excluded: chain g residue 96 SER Chi-restraints excluded: chain g residue 103 SER Chi-restraints excluded: chain g residue 127 LEU Chi-restraints excluded: chain g residue 161 SER Chi-restraints excluded: chain g residue 219 SER Chi-restraints excluded: chain g residue 222 SER Chi-restraints excluded: chain g residue 226 ILE Chi-restraints excluded: chain g residue 229 VAL Chi-restraints excluded: chain g residue 259 ILE Chi-restraints excluded: chain g residue 282 THR Chi-restraints excluded: chain g residue 307 THR Chi-restraints excluded: chain g residue 309 THR Chi-restraints excluded: chain g residue 341 ASP Chi-restraints excluded: chain g residue 353 VAL Chi-restraints excluded: chain g residue 374 VAL Chi-restraints excluded: chain g residue 383 LEU Chi-restraints excluded: chain S residue 29 ASP Chi-restraints excluded: chain S residue 53 LEU Chi-restraints excluded: chain S residue 200 VAL Chi-restraints excluded: chain S residue 258 VAL Chi-restraints excluded: chain S residue 261 VAL Chi-restraints excluded: chain h residue 8 THR Chi-restraints excluded: chain h residue 10 THR Chi-restraints excluded: chain h residue 19 ILE Chi-restraints excluded: chain h residue 25 SER Chi-restraints excluded: chain h residue 42 LYS Chi-restraints excluded: chain h residue 51 SER Chi-restraints excluded: chain h residue 103 SER Chi-restraints excluded: chain h residue 127 LEU Chi-restraints excluded: chain h residue 161 SER Chi-restraints excluded: chain h residue 219 SER Chi-restraints excluded: chain h residue 222 SER Chi-restraints excluded: chain h residue 226 ILE Chi-restraints excluded: chain h residue 292 ASP Chi-restraints excluded: chain h residue 307 THR Chi-restraints excluded: chain h residue 309 THR Chi-restraints excluded: chain h residue 374 VAL Chi-restraints excluded: chain h residue 376 ASP Chi-restraints excluded: chain h residue 380 THR Chi-restraints excluded: chain h residue 383 LEU Chi-restraints excluded: chain l residue 10 THR Chi-restraints excluded: chain l residue 19 ILE Chi-restraints excluded: chain l residue 25 SER Chi-restraints excluded: chain l residue 51 SER Chi-restraints excluded: chain l residue 86 GLU Chi-restraints excluded: chain l residue 96 SER Chi-restraints excluded: chain l residue 103 SER Chi-restraints excluded: chain l residue 127 LEU Chi-restraints excluded: chain l residue 148 GLU Chi-restraints excluded: chain l residue 181 VAL Chi-restraints excluded: chain l residue 219 SER Chi-restraints excluded: chain l residue 222 SER Chi-restraints excluded: chain l residue 226 ILE Chi-restraints excluded: chain l residue 259 ILE Chi-restraints excluded: chain l residue 282 THR Chi-restraints excluded: chain l residue 303 ASP Chi-restraints excluded: chain l residue 307 THR Chi-restraints excluded: chain l residue 309 THR Chi-restraints excluded: chain l residue 318 LEU Chi-restraints excluded: chain l residue 341 ASP Chi-restraints excluded: chain l residue 374 VAL Chi-restraints excluded: chain l residue 376 ASP Chi-restraints excluded: chain l residue 383 LEU Chi-restraints excluded: chain k residue 25 SER Chi-restraints excluded: chain k residue 42 LYS Chi-restraints excluded: chain k residue 51 SER Chi-restraints excluded: chain k residue 127 LEU Chi-restraints excluded: chain k residue 161 SER Chi-restraints excluded: chain k residue 219 SER Chi-restraints excluded: chain k residue 222 SER Chi-restraints excluded: chain k residue 292 ASP Chi-restraints excluded: chain k residue 307 THR Chi-restraints excluded: chain k residue 309 THR Chi-restraints excluded: chain k residue 341 ASP Chi-restraints excluded: chain k residue 374 VAL Chi-restraints excluded: chain k residue 376 ASP Chi-restraints excluded: chain j residue 25 SER Chi-restraints excluded: chain j residue 38 GLN Chi-restraints excluded: chain j residue 47 VAL Chi-restraints excluded: chain j residue 96 SER Chi-restraints excluded: chain j residue 103 SER Chi-restraints excluded: chain j residue 127 LEU Chi-restraints excluded: chain j residue 192 THR Chi-restraints excluded: chain j residue 219 SER Chi-restraints excluded: chain j residue 222 SER Chi-restraints excluded: chain j residue 226 ILE Chi-restraints excluded: chain j residue 229 VAL Chi-restraints excluded: chain j residue 307 THR Chi-restraints excluded: chain j residue 309 THR Chi-restraints excluded: chain j residue 341 ASP Chi-restraints excluded: chain j residue 374 VAL Chi-restraints excluded: chain i residue 10 THR Chi-restraints excluded: chain i residue 19 ILE Chi-restraints excluded: chain i residue 25 SER Chi-restraints excluded: chain i residue 51 SER Chi-restraints excluded: chain i residue 86 GLU Chi-restraints excluded: chain i residue 96 SER Chi-restraints excluded: chain i residue 103 SER Chi-restraints excluded: chain i residue 127 LEU Chi-restraints excluded: chain i residue 148 GLU Chi-restraints excluded: chain i residue 192 THR Chi-restraints excluded: chain i residue 219 SER Chi-restraints excluded: chain i residue 269 ASN Chi-restraints excluded: chain i residue 275 ASP Chi-restraints excluded: chain i residue 307 THR Chi-restraints excluded: chain i residue 309 THR Chi-restraints excluded: chain i residue 318 LEU Chi-restraints excluded: chain i residue 341 ASP Chi-restraints excluded: chain i residue 374 VAL Chi-restraints excluded: chain i residue 383 LEU Chi-restraints excluded: chain T residue 53 LEU Chi-restraints excluded: chain T residue 200 VAL Chi-restraints excluded: chain T residue 258 VAL Chi-restraints excluded: chain T residue 261 VAL Chi-restraints excluded: chain X residue 53 LEU Chi-restraints excluded: chain X residue 200 VAL Chi-restraints excluded: chain X residue 258 VAL Chi-restraints excluded: chain X residue 261 VAL Chi-restraints excluded: chain W residue 29 ASP Chi-restraints excluded: chain W residue 200 VAL Chi-restraints excluded: chain W residue 258 VAL Chi-restraints excluded: chain W residue 261 VAL Chi-restraints excluded: chain V residue 29 ASP Chi-restraints excluded: chain V residue 53 LEU Chi-restraints excluded: chain V residue 91 VAL Chi-restraints excluded: chain V residue 200 VAL Chi-restraints excluded: chain V residue 258 VAL Chi-restraints excluded: chain V residue 261 VAL Chi-restraints excluded: chain U residue 205 ILE Chi-restraints excluded: chain U residue 261 VAL Chi-restraints excluded: chain m residue 10 THR Chi-restraints excluded: chain m residue 61 ILE Chi-restraints excluded: chain m residue 90 THR Chi-restraints excluded: chain m residue 127 LEU Chi-restraints excluded: chain m residue 128 LEU Chi-restraints excluded: chain m residue 143 MET Chi-restraints excluded: chain m residue 146 LEU Chi-restraints excluded: chain m residue 185 VAL Chi-restraints excluded: chain m residue 197 ASN Chi-restraints excluded: chain m residue 282 THR Chi-restraints excluded: chain m residue 307 THR Chi-restraints excluded: chain m residue 373 GLU Chi-restraints excluded: chain m residue 374 VAL Chi-restraints excluded: chain n residue 10 THR Chi-restraints excluded: chain n residue 25 SER Chi-restraints excluded: chain n residue 67 LEU Chi-restraints excluded: chain n residue 90 THR Chi-restraints excluded: chain n residue 92 GLU Chi-restraints excluded: chain n residue 127 LEU Chi-restraints excluded: chain n residue 185 VAL Chi-restraints excluded: chain n residue 244 THR Chi-restraints excluded: chain n residue 252 ASN Chi-restraints excluded: chain n residue 275 ASP Chi-restraints excluded: chain n residue 282 THR Chi-restraints excluded: chain n residue 289 LEU Chi-restraints excluded: chain n residue 307 THR Chi-restraints excluded: chain n residue 380 THR Chi-restraints excluded: chain s residue 8 THR Chi-restraints excluded: chain s residue 25 SER Chi-restraints excluded: chain s residue 32 VAL Chi-restraints excluded: chain s residue 87 THR Chi-restraints excluded: chain s residue 90 THR Chi-restraints excluded: chain s residue 102 ILE Chi-restraints excluded: chain s residue 127 LEU Chi-restraints excluded: chain s residue 192 THR Chi-restraints excluded: chain s residue 222 SER Chi-restraints excluded: chain s residue 230 THR Chi-restraints excluded: chain s residue 295 LEU Chi-restraints excluded: chain s residue 307 THR Chi-restraints excluded: chain s residue 344 SER Chi-restraints excluded: chain s residue 360 THR Chi-restraints excluded: chain s residue 380 THR Chi-restraints excluded: chain r residue 25 SER Chi-restraints excluded: chain r residue 49 LEU Chi-restraints excluded: chain r residue 90 THR Chi-restraints excluded: chain r residue 127 LEU Chi-restraints excluded: chain r residue 143 MET Chi-restraints excluded: chain r residue 148 GLU Chi-restraints excluded: chain r residue 230 THR Chi-restraints excluded: chain r residue 282 THR Chi-restraints excluded: chain r residue 307 THR Chi-restraints excluded: chain r residue 353 VAL Chi-restraints excluded: chain r residue 380 THR Chi-restraints excluded: chain q residue 10 THR Chi-restraints excluded: chain q residue 25 SER Chi-restraints excluded: chain q residue 67 LEU Chi-restraints excluded: chain q residue 75 ARG Chi-restraints excluded: chain q residue 90 THR Chi-restraints excluded: chain q residue 92 GLU Chi-restraints excluded: chain q residue 127 LEU Chi-restraints excluded: chain q residue 148 GLU Chi-restraints excluded: chain q residue 185 VAL Chi-restraints excluded: chain q residue 230 THR Chi-restraints excluded: chain q residue 244 THR Chi-restraints excluded: chain q residue 275 ASP Chi-restraints excluded: chain q residue 282 THR Chi-restraints excluded: chain q residue 289 LEU Chi-restraints excluded: chain q residue 307 THR Chi-restraints excluded: chain q residue 362 VAL Chi-restraints excluded: chain q residue 380 THR Chi-restraints excluded: chain p residue 10 THR Chi-restraints excluded: chain p residue 49 LEU Chi-restraints excluded: chain p residue 90 THR Chi-restraints excluded: chain p residue 102 ILE Chi-restraints excluded: chain p residue 127 LEU Chi-restraints excluded: chain p residue 128 LEU Chi-restraints excluded: chain p residue 146 LEU Chi-restraints excluded: chain p residue 185 VAL Chi-restraints excluded: chain p residue 282 THR Chi-restraints excluded: chain p residue 307 THR Chi-restraints excluded: chain p residue 348 LEU Chi-restraints excluded: chain p residue 373 GLU Chi-restraints excluded: chain p residue 374 VAL Chi-restraints excluded: chain o residue 10 THR Chi-restraints excluded: chain o residue 25 SER Chi-restraints excluded: chain o residue 49 LEU Chi-restraints excluded: chain o residue 90 THR Chi-restraints excluded: chain o residue 127 LEU Chi-restraints excluded: chain o residue 143 MET Chi-restraints excluded: chain o residue 148 GLU Chi-restraints excluded: chain o residue 230 THR Chi-restraints excluded: chain o residue 244 THR Chi-restraints excluded: chain o residue 282 THR Chi-restraints excluded: chain o residue 307 THR Chi-restraints excluded: chain o residue 353 VAL Chi-restraints excluded: chain o residue 380 THR Chi-restraints excluded: chain t residue 8 THR Chi-restraints excluded: chain t residue 25 SER Chi-restraints excluded: chain t residue 32 VAL Chi-restraints excluded: chain t residue 77 GLN Chi-restraints excluded: chain t residue 87 THR Chi-restraints excluded: chain t residue 127 LEU Chi-restraints excluded: chain t residue 161 SER Chi-restraints excluded: chain t residue 230 THR Chi-restraints excluded: chain t residue 244 THR Chi-restraints excluded: chain t residue 245 CYS Chi-restraints excluded: chain t residue 276 SER Chi-restraints excluded: chain t residue 282 THR Chi-restraints excluded: chain t residue 303 ASP Chi-restraints excluded: chain t residue 307 THR Chi-restraints excluded: chain t residue 327 ASN Chi-restraints excluded: chain t residue 360 THR Chi-restraints excluded: chain t residue 380 THR Chi-restraints excluded: chain x residue 25 SER Chi-restraints excluded: chain x residue 32 VAL Chi-restraints excluded: chain x residue 87 THR Chi-restraints excluded: chain x residue 90 THR Chi-restraints excluded: chain x residue 102 ILE Chi-restraints excluded: chain x residue 127 LEU Chi-restraints excluded: chain x residue 161 SER Chi-restraints excluded: chain x residue 162 THR Chi-restraints excluded: chain x residue 230 THR Chi-restraints excluded: chain x residue 244 THR Chi-restraints excluded: chain x residue 245 CYS Chi-restraints excluded: chain x residue 276 SER Chi-restraints excluded: chain x residue 307 THR Chi-restraints excluded: chain x residue 360 THR Chi-restraints excluded: chain x residue 380 THR Chi-restraints excluded: chain w residue 8 THR Chi-restraints excluded: chain w residue 25 SER Chi-restraints excluded: chain w residue 32 VAL Chi-restraints excluded: chain w residue 87 THR Chi-restraints excluded: chain w residue 127 LEU Chi-restraints excluded: chain w residue 161 SER Chi-restraints excluded: chain w residue 219 SER Chi-restraints excluded: chain w residue 230 THR Chi-restraints excluded: chain w residue 244 THR Chi-restraints excluded: chain w residue 245 CYS Chi-restraints excluded: chain w residue 276 SER Chi-restraints excluded: chain w residue 282 THR Chi-restraints excluded: chain w residue 303 ASP Chi-restraints excluded: chain w residue 307 THR Chi-restraints excluded: chain w residue 360 THR Chi-restraints excluded: chain w residue 380 THR Chi-restraints excluded: chain v residue 25 SER Chi-restraints excluded: chain v residue 32 VAL Chi-restraints excluded: chain v residue 87 THR Chi-restraints excluded: chain v residue 90 THR Chi-restraints excluded: chain v residue 127 LEU Chi-restraints excluded: chain v residue 185 VAL Chi-restraints excluded: chain v residue 192 THR Chi-restraints excluded: chain v residue 222 SER Chi-restraints excluded: chain v residue 226 ILE Chi-restraints excluded: chain v residue 230 THR Chi-restraints excluded: chain v residue 295 LEU Chi-restraints excluded: chain v residue 307 THR Chi-restraints excluded: chain v residue 344 SER Chi-restraints excluded: chain v residue 360 THR Chi-restraints excluded: chain v residue 380 THR Chi-restraints excluded: chain u residue 25 SER Chi-restraints excluded: chain u residue 32 VAL Chi-restraints excluded: chain u residue 34 THR Chi-restraints excluded: chain u residue 87 THR Chi-restraints excluded: chain u residue 90 THR Chi-restraints excluded: chain u residue 102 ILE Chi-restraints excluded: chain u residue 127 LEU Chi-restraints excluded: chain u residue 161 SER Chi-restraints excluded: chain u residue 162 THR Chi-restraints excluded: chain u residue 185 VAL Chi-restraints excluded: chain u residue 222 SER Chi-restraints excluded: chain u residue 230 THR Chi-restraints excluded: chain u residue 245 CYS Chi-restraints excluded: chain u residue 307 THR Chi-restraints excluded: chain u residue 360 THR Chi-restraints excluded: chain u residue 372 VAL Chi-restraints excluded: chain u residue 380 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1434 random chunks: chunk 466 optimal weight: 10.0000 chunk 1248 optimal weight: 0.3980 chunk 273 optimal weight: 8.9990 chunk 813 optimal weight: 0.0370 chunk 342 optimal weight: 7.9990 chunk 1387 optimal weight: 0.9980 chunk 1151 optimal weight: 3.9990 chunk 642 optimal weight: 6.9990 chunk 115 optimal weight: 50.0000 chunk 458 optimal weight: 7.9990 chunk 728 optimal weight: 10.0000 overall best weight: 2.4862 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b 137 GLN f 367 ASN e 137 GLN c 137 GLN g 172 ASN h 77 GLN h 197 ASN h 350 GLN l 77 GLN k 77 GLN j 122 ASN i 77 GLN i 172 ASN W 240 GLN ** U 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 122 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 5 HIS ** q 122 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 122 ASN p 197 ASN Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8199 moved from start: 0.3435 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 112200 Z= 0.194 Angle : 0.548 10.617 152856 Z= 0.283 Chirality : 0.044 0.171 17550 Planarity : 0.004 0.052 20160 Dihedral : 5.278 54.308 15804 Min Nonbonded Distance : 2.049 Molprobity Statistics. All-atom Clashscore : 9.17 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.22 % Favored : 93.78 % Rotamer: Outliers : 3.64 % Allowed : 16.18 % Favored : 80.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: -2.03 (0.07), residues: 14412 helix: -0.63 (0.07), residues: 4854 sheet: -2.41 (0.13), residues: 1296 loop : -1.63 (0.07), residues: 8262 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP 0 101 HIS 0.003 0.001 HIS V 140 PHE 0.013 0.001 PHE a 173 TYR 0.024 0.001 TYR x 264 ARG 0.009 0.000 ARG D 80 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28824 Ramachandran restraints generated. 14412 Oldfield, 0 Emsley, 14412 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28824 Ramachandran restraints generated. 14412 Oldfield, 0 Emsley, 14412 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1855 residues out of total 11388 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 414 poor density : 1441 time to evaluate : 8.892 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: a 25 SER cc_start: 0.8634 (m) cc_final: 0.8338 (p) REVERT: a 92 GLU cc_start: 0.7340 (mp0) cc_final: 0.6933 (mp0) REVERT: a 246 ARG cc_start: 0.8945 (mtp85) cc_final: 0.8624 (mmm160) REVERT: G 12 MET cc_start: 0.6041 (mmp) cc_final: 0.5825 (mmp) REVERT: G 56 MET cc_start: 0.2307 (tpp) cc_final: 0.1385 (ppp) REVERT: 1 135 LEU cc_start: 0.0646 (OUTLIER) cc_final: 0.0099 (tt) REVERT: 4 135 LEU cc_start: 0.0754 (OUTLIER) cc_final: 0.0501 (tt) REVERT: 4 148 LEU cc_start: 0.4959 (OUTLIER) cc_final: 0.4580 (pp) REVERT: b 19 ILE cc_start: 0.9060 (mt) cc_final: 0.8813 (mt) REVERT: b 160 ASN cc_start: 0.7194 (OUTLIER) cc_final: 0.6545 (t0) REVERT: f 109 THR cc_start: 0.8647 (OUTLIER) cc_final: 0.8431 (p) REVERT: f 226 ILE cc_start: 0.8508 (OUTLIER) cc_final: 0.8185 (mt) REVERT: f 260 ARG cc_start: 0.7369 (ttm-80) cc_final: 0.6674 (ttm-80) REVERT: e 19 ILE cc_start: 0.9084 (mt) cc_final: 0.8829 (mt) REVERT: e 29 LEU cc_start: 0.8680 (tp) cc_final: 0.8466 (tp) REVERT: d 4 PHE cc_start: 0.9009 (t80) cc_final: 0.8808 (t80) REVERT: d 25 SER cc_start: 0.8587 (m) cc_final: 0.8350 (p) REVERT: c 25 SER cc_start: 0.8748 (m) cc_final: 0.8380 (p) REVERT: c 116 ASP cc_start: 0.7719 (m-30) cc_final: 0.7321 (m-30) REVERT: c 226 ILE cc_start: 0.8314 (OUTLIER) cc_final: 0.7954 (mt) REVERT: A 44 ARG cc_start: 0.8194 (mtp180) cc_final: 0.7776 (mtp180) REVERT: F 4 MET cc_start: 0.0440 (ptt) cc_final: 0.0067 (ptm) REVERT: F 44 ARG cc_start: 0.8155 (OUTLIER) cc_final: 0.7793 (ttp80) REVERT: N 93 ARG cc_start: 0.2723 (ptp-170) cc_final: 0.2187 (ptt90) REVERT: Q 93 ARG cc_start: 0.2541 (ptp-170) cc_final: 0.2135 (ptt90) REVERT: P 248 ARG cc_start: 0.2027 (mmt180) cc_final: 0.0828 (mmt90) REVERT: O 60 LEU cc_start: 0.3973 (tp) cc_final: 0.3765 (tp) REVERT: O 93 ARG cc_start: 0.2114 (ptp-170) cc_final: 0.1747 (ptt90) REVERT: L 12 MET cc_start: 0.5067 (mmm) cc_final: 0.4575 (mmm) REVERT: L 56 MET cc_start: 0.2153 (tpp) cc_final: 0.1611 (ppp) REVERT: K 12 MET cc_start: 0.3900 (mtt) cc_final: 0.3612 (ttm) REVERT: J 12 MET cc_start: 0.5927 (mmp) cc_final: 0.4911 (mmp) REVERT: J 56 MET cc_start: 0.2350 (tpp) cc_final: 0.1449 (ppp) REVERT: I 56 MET cc_start: 0.2859 (tpp) cc_final: 0.2365 (ppp) REVERT: g 353 VAL cc_start: 0.9394 (OUTLIER) cc_final: 0.9144 (p) REVERT: g 362 VAL cc_start: 0.9229 (t) cc_final: 0.8927 (m) REVERT: S 53 LEU cc_start: 0.3183 (OUTLIER) cc_final: 0.2947 (tp) REVERT: l 318 LEU cc_start: 0.9471 (OUTLIER) cc_final: 0.9193 (mt) REVERT: j 282 THR cc_start: 0.9059 (m) cc_final: 0.8738 (p) REVERT: j 376 ASP cc_start: 0.8113 (m-30) cc_final: 0.7875 (m-30) REVERT: i 282 THR cc_start: 0.9037 (m) cc_final: 0.8662 (p) REVERT: T 53 LEU cc_start: 0.2755 (mt) cc_final: 0.2311 (tp) REVERT: V 53 LEU cc_start: 0.3612 (OUTLIER) cc_final: 0.3184 (tp) REVERT: m 181 VAL cc_start: 0.9137 (t) cc_final: 0.8859 (m) REVERT: n 181 VAL cc_start: 0.9236 (t) cc_final: 0.8993 (m) REVERT: n 289 LEU cc_start: 0.8848 (OUTLIER) cc_final: 0.8468 (mm) REVERT: s 352 LYS cc_start: 0.8899 (mtpt) cc_final: 0.8638 (mtpp) REVERT: r 242 ASP cc_start: 0.7261 (p0) cc_final: 0.7021 (p0) REVERT: q 289 LEU cc_start: 0.8865 (OUTLIER) cc_final: 0.8505 (mm) REVERT: q 326 LYS cc_start: 0.9257 (tttt) cc_final: 0.9014 (tttm) REVERT: p 181 VAL cc_start: 0.9147 (t) cc_final: 0.8885 (m) REVERT: t 77 GLN cc_start: 0.8634 (pt0) cc_final: 0.8345 (pt0) REVERT: x 3 PHE cc_start: 0.7997 (t80) cc_final: 0.7725 (t80) REVERT: x 177 ARG cc_start: 0.9089 (mtt-85) cc_final: 0.8612 (mtt90) REVERT: w 143 MET cc_start: 0.8642 (ttm) cc_final: 0.8430 (ttm) REVERT: v 352 LYS cc_start: 0.8875 (mtpt) cc_final: 0.8616 (mtpp) REVERT: u 260 ARG cc_start: 0.8080 (tpp80) cc_final: 0.7726 (mmm-85) outliers start: 414 outliers final: 294 residues processed: 1738 average time/residue: 0.9135 time to fit residues: 2743.3705 Evaluate side-chains 1648 residues out of total 11388 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 308 poor density : 1340 time to evaluate : 8.872 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain a residue 64 SER Chi-restraints excluded: chain a residue 109 THR Chi-restraints excluded: chain a residue 119 SER Chi-restraints excluded: chain a residue 148 GLU Chi-restraints excluded: chain a residue 219 SER Chi-restraints excluded: chain a residue 226 ILE Chi-restraints excluded: chain a residue 252 ASN Chi-restraints excluded: chain a residue 344 SER Chi-restraints excluded: chain a residue 374 VAL Chi-restraints excluded: chain M residue 18 ASP Chi-restraints excluded: chain M residue 163 ILE Chi-restraints excluded: chain M residue 191 VAL Chi-restraints excluded: chain B residue 44 ARG Chi-restraints excluded: chain 1 residue 135 LEU Chi-restraints excluded: chain 1 residue 148 LEU Chi-restraints excluded: chain 5 residue 127 THR Chi-restraints excluded: chain 4 residue 135 LEU Chi-restraints excluded: chain 4 residue 148 LEU Chi-restraints excluded: chain 2 residue 148 LEU Chi-restraints excluded: chain b residue 11 ASN Chi-restraints excluded: chain b residue 61 ILE Chi-restraints excluded: chain b residue 109 THR Chi-restraints excluded: chain b residue 148 GLU Chi-restraints excluded: chain b residue 160 ASN Chi-restraints excluded: chain b residue 219 SER Chi-restraints excluded: chain b residue 226 ILE Chi-restraints excluded: chain b residue 242 ASP Chi-restraints excluded: chain b residue 282 THR Chi-restraints excluded: chain b residue 307 THR Chi-restraints excluded: chain b residue 325 LEU Chi-restraints excluded: chain b residue 372 VAL Chi-restraints excluded: chain f residue 109 THR Chi-restraints excluded: chain f residue 226 ILE Chi-restraints excluded: chain f residue 249 LEU Chi-restraints excluded: chain f residue 281 VAL Chi-restraints excluded: chain f residue 282 THR Chi-restraints excluded: chain f residue 307 THR Chi-restraints excluded: chain e residue 11 ASN Chi-restraints excluded: chain e residue 61 ILE Chi-restraints excluded: chain e residue 109 THR Chi-restraints excluded: chain e residue 148 GLU Chi-restraints excluded: chain e residue 219 SER Chi-restraints excluded: chain e residue 226 ILE Chi-restraints excluded: chain e residue 242 ASP Chi-restraints excluded: chain e residue 282 THR Chi-restraints excluded: chain e residue 307 THR Chi-restraints excluded: chain e residue 325 LEU Chi-restraints excluded: chain e residue 372 VAL Chi-restraints excluded: chain d residue 64 SER Chi-restraints excluded: chain d residue 109 THR Chi-restraints excluded: chain d residue 148 GLU Chi-restraints excluded: chain d residue 226 ILE Chi-restraints excluded: chain d residue 252 ASN Chi-restraints excluded: chain d residue 281 VAL Chi-restraints excluded: chain d residue 282 THR Chi-restraints excluded: chain d residue 307 THR Chi-restraints excluded: chain d residue 344 SER Chi-restraints excluded: chain d residue 372 VAL Chi-restraints excluded: chain c residue 32 VAL Chi-restraints excluded: chain c residue 64 SER Chi-restraints excluded: chain c residue 87 THR Chi-restraints excluded: chain c residue 90 THR Chi-restraints excluded: chain c residue 109 THR Chi-restraints excluded: chain c residue 226 ILE Chi-restraints excluded: chain c residue 281 VAL Chi-restraints excluded: chain c residue 282 THR Chi-restraints excluded: chain c residue 307 THR Chi-restraints excluded: chain A residue 12 LEU Chi-restraints excluded: chain A residue 96 VAL Chi-restraints excluded: chain F residue 44 ARG Chi-restraints excluded: chain C residue 6 ARG Chi-restraints excluded: chain N residue 165 VAL Chi-restraints excluded: chain N residue 191 VAL Chi-restraints excluded: chain R residue 117 LEU Chi-restraints excluded: chain Q residue 191 VAL Chi-restraints excluded: chain P residue 18 ASP Chi-restraints excluded: chain P residue 163 ILE Chi-restraints excluded: chain P residue 191 VAL Chi-restraints excluded: chain O residue 58 GLU Chi-restraints excluded: chain O residue 161 VAL Chi-restraints excluded: chain O residue 191 VAL Chi-restraints excluded: chain g residue 103 SER Chi-restraints excluded: chain g residue 161 SER Chi-restraints excluded: chain g residue 219 SER Chi-restraints excluded: chain g residue 222 SER Chi-restraints excluded: chain g residue 226 ILE Chi-restraints excluded: chain g residue 282 THR Chi-restraints excluded: chain g residue 307 THR Chi-restraints excluded: chain g residue 341 ASP Chi-restraints excluded: chain g residue 353 VAL Chi-restraints excluded: chain g residue 383 LEU Chi-restraints excluded: chain S residue 29 ASP Chi-restraints excluded: chain S residue 53 LEU Chi-restraints excluded: chain S residue 205 ILE Chi-restraints excluded: chain S residue 258 VAL Chi-restraints excluded: chain S residue 261 VAL Chi-restraints excluded: chain h residue 42 LYS Chi-restraints excluded: chain h residue 103 SER Chi-restraints excluded: chain h residue 161 SER Chi-restraints excluded: chain h residue 185 VAL Chi-restraints excluded: chain h residue 219 SER Chi-restraints excluded: chain h residue 222 SER Chi-restraints excluded: chain h residue 282 THR Chi-restraints excluded: chain h residue 307 THR Chi-restraints excluded: chain h residue 374 VAL Chi-restraints excluded: chain h residue 380 THR Chi-restraints excluded: chain h residue 383 LEU Chi-restraints excluded: chain l residue 10 THR Chi-restraints excluded: chain l residue 51 SER Chi-restraints excluded: chain l residue 96 SER Chi-restraints excluded: chain l residue 103 SER Chi-restraints excluded: chain l residue 127 LEU Chi-restraints excluded: chain l residue 148 GLU Chi-restraints excluded: chain l residue 181 VAL Chi-restraints excluded: chain l residue 219 SER Chi-restraints excluded: chain l residue 222 SER Chi-restraints excluded: chain l residue 282 THR Chi-restraints excluded: chain l residue 303 ASP Chi-restraints excluded: chain l residue 307 THR Chi-restraints excluded: chain l residue 309 THR Chi-restraints excluded: chain l residue 318 LEU Chi-restraints excluded: chain l residue 341 ASP Chi-restraints excluded: chain l residue 374 VAL Chi-restraints excluded: chain l residue 376 ASP Chi-restraints excluded: chain l residue 383 LEU Chi-restraints excluded: chain k residue 42 LYS Chi-restraints excluded: chain k residue 51 SER Chi-restraints excluded: chain k residue 161 SER Chi-restraints excluded: chain k residue 185 VAL Chi-restraints excluded: chain k residue 219 SER Chi-restraints excluded: chain k residue 222 SER Chi-restraints excluded: chain k residue 282 THR Chi-restraints excluded: chain k residue 307 THR Chi-restraints excluded: chain k residue 309 THR Chi-restraints excluded: chain k residue 341 ASP Chi-restraints excluded: chain k residue 374 VAL Chi-restraints excluded: chain k residue 376 ASP Chi-restraints excluded: chain j residue 96 SER Chi-restraints excluded: chain j residue 103 SER Chi-restraints excluded: chain j residue 122 ASN Chi-restraints excluded: chain j residue 127 LEU Chi-restraints excluded: chain j residue 222 SER Chi-restraints excluded: chain j residue 226 ILE Chi-restraints excluded: chain j residue 307 THR Chi-restraints excluded: chain j residue 309 THR Chi-restraints excluded: chain j residue 341 ASP Chi-restraints excluded: chain i residue 51 SER Chi-restraints excluded: chain i residue 103 SER Chi-restraints excluded: chain i residue 127 LEU Chi-restraints excluded: chain i residue 148 GLU Chi-restraints excluded: chain i residue 219 SER Chi-restraints excluded: chain i residue 275 ASP Chi-restraints excluded: chain i residue 307 THR Chi-restraints excluded: chain i residue 374 VAL Chi-restraints excluded: chain i residue 383 LEU Chi-restraints excluded: chain T residue 200 VAL Chi-restraints excluded: chain T residue 205 ILE Chi-restraints excluded: chain T residue 258 VAL Chi-restraints excluded: chain T residue 261 VAL Chi-restraints excluded: chain X residue 200 VAL Chi-restraints excluded: chain X residue 258 VAL Chi-restraints excluded: chain X residue 261 VAL Chi-restraints excluded: chain W residue 200 VAL Chi-restraints excluded: chain W residue 205 ILE Chi-restraints excluded: chain W residue 258 VAL Chi-restraints excluded: chain W residue 261 VAL Chi-restraints excluded: chain V residue 29 ASP Chi-restraints excluded: chain V residue 53 LEU Chi-restraints excluded: chain V residue 200 VAL Chi-restraints excluded: chain V residue 205 ILE Chi-restraints excluded: chain V residue 258 VAL Chi-restraints excluded: chain V residue 261 VAL Chi-restraints excluded: chain U residue 205 ILE Chi-restraints excluded: chain U residue 261 VAL Chi-restraints excluded: chain m residue 10 THR Chi-restraints excluded: chain m residue 127 LEU Chi-restraints excluded: chain m residue 128 LEU Chi-restraints excluded: chain m residue 146 LEU Chi-restraints excluded: chain m residue 185 VAL Chi-restraints excluded: chain m residue 282 THR Chi-restraints excluded: chain m residue 307 THR Chi-restraints excluded: chain m residue 373 GLU Chi-restraints excluded: chain m residue 374 VAL Chi-restraints excluded: chain m residue 380 THR Chi-restraints excluded: chain n residue 10 THR Chi-restraints excluded: chain n residue 67 LEU Chi-restraints excluded: chain n residue 90 THR Chi-restraints excluded: chain n residue 275 ASP Chi-restraints excluded: chain n residue 282 THR Chi-restraints excluded: chain n residue 289 LEU Chi-restraints excluded: chain n residue 307 THR Chi-restraints excluded: chain n residue 380 THR Chi-restraints excluded: chain s residue 21 LEU Chi-restraints excluded: chain s residue 32 VAL Chi-restraints excluded: chain s residue 102 ILE Chi-restraints excluded: chain s residue 127 LEU Chi-restraints excluded: chain s residue 185 VAL Chi-restraints excluded: chain s residue 192 THR Chi-restraints excluded: chain s residue 222 SER Chi-restraints excluded: chain s residue 226 ILE Chi-restraints excluded: chain s residue 230 THR Chi-restraints excluded: chain s residue 295 LEU Chi-restraints excluded: chain s residue 307 THR Chi-restraints excluded: chain s residue 344 SER Chi-restraints excluded: chain s residue 360 THR Chi-restraints excluded: chain s residue 380 THR Chi-restraints excluded: chain r residue 25 SER Chi-restraints excluded: chain r residue 49 LEU Chi-restraints excluded: chain r residue 90 THR Chi-restraints excluded: chain r residue 143 MET Chi-restraints excluded: chain r residue 148 GLU Chi-restraints excluded: chain r residue 244 THR Chi-restraints excluded: chain r residue 282 THR Chi-restraints excluded: chain r residue 303 ASP Chi-restraints excluded: chain r residue 307 THR Chi-restraints excluded: chain r residue 353 VAL Chi-restraints excluded: chain q residue 10 THR Chi-restraints excluded: chain q residue 67 LEU Chi-restraints excluded: chain q residue 90 THR Chi-restraints excluded: chain q residue 244 THR Chi-restraints excluded: chain q residue 275 ASP Chi-restraints excluded: chain q residue 282 THR Chi-restraints excluded: chain q residue 289 LEU Chi-restraints excluded: chain q residue 307 THR Chi-restraints excluded: chain q residue 362 VAL Chi-restraints excluded: chain q residue 380 THR Chi-restraints excluded: chain p residue 10 THR Chi-restraints excluded: chain p residue 49 LEU Chi-restraints excluded: chain p residue 127 LEU Chi-restraints excluded: chain p residue 128 LEU Chi-restraints excluded: chain p residue 146 LEU Chi-restraints excluded: chain p residue 185 VAL Chi-restraints excluded: chain p residue 197 ASN Chi-restraints excluded: chain p residue 282 THR Chi-restraints excluded: chain p residue 307 THR Chi-restraints excluded: chain p residue 373 GLU Chi-restraints excluded: chain p residue 374 VAL Chi-restraints excluded: chain o residue 10 THR Chi-restraints excluded: chain o residue 25 SER Chi-restraints excluded: chain o residue 49 LEU Chi-restraints excluded: chain o residue 148 GLU Chi-restraints excluded: chain o residue 282 THR Chi-restraints excluded: chain o residue 307 THR Chi-restraints excluded: chain o residue 353 VAL Chi-restraints excluded: chain t residue 32 VAL Chi-restraints excluded: chain t residue 127 LEU Chi-restraints excluded: chain t residue 161 SER Chi-restraints excluded: chain t residue 226 ILE Chi-restraints excluded: chain t residue 230 THR Chi-restraints excluded: chain t residue 244 THR Chi-restraints excluded: chain t residue 245 CYS Chi-restraints excluded: chain t residue 276 SER Chi-restraints excluded: chain t residue 282 THR Chi-restraints excluded: chain t residue 307 THR Chi-restraints excluded: chain t residue 360 THR Chi-restraints excluded: chain t residue 380 THR Chi-restraints excluded: chain x residue 32 VAL Chi-restraints excluded: chain x residue 87 THR Chi-restraints excluded: chain x residue 90 THR Chi-restraints excluded: chain x residue 102 ILE Chi-restraints excluded: chain x residue 127 LEU Chi-restraints excluded: chain x residue 161 SER Chi-restraints excluded: chain x residue 226 ILE Chi-restraints excluded: chain x residue 230 THR Chi-restraints excluded: chain x residue 244 THR Chi-restraints excluded: chain x residue 276 SER Chi-restraints excluded: chain x residue 307 THR Chi-restraints excluded: chain x residue 360 THR Chi-restraints excluded: chain x residue 380 THR Chi-restraints excluded: chain w residue 8 THR Chi-restraints excluded: chain w residue 9 VAL Chi-restraints excluded: chain w residue 32 VAL Chi-restraints excluded: chain w residue 127 LEU Chi-restraints excluded: chain w residue 161 SER Chi-restraints excluded: chain w residue 219 SER Chi-restraints excluded: chain w residue 230 THR Chi-restraints excluded: chain w residue 244 THR Chi-restraints excluded: chain w residue 245 CYS Chi-restraints excluded: chain w residue 276 SER Chi-restraints excluded: chain w residue 282 THR Chi-restraints excluded: chain w residue 307 THR Chi-restraints excluded: chain w residue 360 THR Chi-restraints excluded: chain w residue 380 THR Chi-restraints excluded: chain v residue 32 VAL Chi-restraints excluded: chain v residue 127 LEU Chi-restraints excluded: chain v residue 182 ASP Chi-restraints excluded: chain v residue 185 VAL Chi-restraints excluded: chain v residue 192 THR Chi-restraints excluded: chain v residue 222 SER Chi-restraints excluded: chain v residue 226 ILE Chi-restraints excluded: chain v residue 295 LEU Chi-restraints excluded: chain v residue 307 THR Chi-restraints excluded: chain v residue 344 SER Chi-restraints excluded: chain v residue 360 THR Chi-restraints excluded: chain v residue 380 THR Chi-restraints excluded: chain u residue 32 VAL Chi-restraints excluded: chain u residue 34 THR Chi-restraints excluded: chain u residue 87 THR Chi-restraints excluded: chain u residue 90 THR Chi-restraints excluded: chain u residue 102 ILE Chi-restraints excluded: chain u residue 127 LEU Chi-restraints excluded: chain u residue 185 VAL Chi-restraints excluded: chain u residue 230 THR Chi-restraints excluded: chain u residue 245 CYS Chi-restraints excluded: chain u residue 307 THR Chi-restraints excluded: chain u residue 360 THR Chi-restraints excluded: chain u residue 372 VAL Chi-restraints excluded: chain u residue 380 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Traceback (most recent call last): File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/build/../modules/phenix/phenix/command_line/real_space_refine.py", line 8, in run_program(real_space_refine.Program) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/iotbx/cli_parser.py", line 944, in run_program task.run() File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/phenix/phenix/programs/real_space_refine.py", line 189, in run log = self.logger) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/phenix/phenix/refinement/rsr/wrappers.py", line 58, in __init__ log = log) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 306, in __init__ self.caller(self.refine_xyz) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 321, in caller func() File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 700, in refine_xyz self.minimization_no_ncs() File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 764, in minimization_no_ncs log = self.log) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/mmtbx/refinement/real_space/individual_sites.py", line 51, in __init__ gradients_method = gradients_method) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/mmtbx/refinement/real_space/weight.py", line 87, in __init__ rms_angles_limit = rms_angles_limit) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/mmtbx/refinement/real_space/individual_sites.py", line 368, in refine rms_angles_limit = rms_angles_limit) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/mmtbx/refinement/real_space/individual_sites.py", line 235, in __init__ weight = weight) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/mmtbx/refinement/real_space/individual_sites.py", line 112, in refine states_collector = self.states_accumulator) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/cctbx/maptbx/real_space_refinement_simple.py", line 174, in __init__ exception_handling_params=lbfgs_exception_handling_params) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/scitbx/lbfgs/__init__.py", line 278, in run line_search) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/scitbx/lbfgs/__init__.py", line 131, in run_c_plus_plus f, g = target_evaluator.compute_functional_and_gradients() File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/cctbx/maptbx/real_space_refinement_simple.py", line 245, in compute_functional_and_gradients compute_gradients=True) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/cctbx/geometry_restraints/manager.py", line 1479, in energies_sites flags=flags, sites_cart=sites_cart, site_labels=site_labels) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/cctbx/geometry_restraints/manager.py", line 1381, in pair_proxies check_bonded_distance_cutoff(sites_frac=sites_frac) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/cctbx/geometry_restraints/manager.py", line 1262, in check_bonded_distance_cutoff raise RuntimeError(msg) RuntimeError: Bond distance > max_reasonable_bond_distance: 51.9764 > 50: distance: 20 - 24: 5.624 distance: 24 - 25: 15.196 distance: 25 - 26: 9.338 distance: 25 - 28: 18.885 distance: 26 - 27: 14.236 distance: 26 - 32: 5.400 distance: 28 - 29: 13.640 distance: 29 - 30: 27.267 distance: 29 - 31: 15.962 distance: 32 - 33: 13.342 distance: 33 - 34: 17.622 distance: 33 - 36: 4.909 distance: 34 - 35: 24.260 distance: 34 - 39: 9.671 distance: 36 - 37: 21.929 distance: 36 - 38: 6.879 distance: 39 - 40: 11.285 distance: 40 - 41: 5.980 distance: 40 - 43: 10.566 distance: 41 - 42: 16.008 distance: 41 - 48: 10.983 distance: 43 - 44: 11.279 distance: 44 - 45: 6.302 distance: 45 - 46: 7.067 distance: 45 - 47: 12.899 distance: 48 - 49: 11.852 distance: 49 - 50: 11.803 distance: 49 - 52: 16.591 distance: 50 - 51: 18.373 distance: 50 - 59: 6.711 distance: 52 - 53: 7.668 distance: 53 - 54: 4.131 distance: 54 - 55: 13.433 distance: 55 - 56: 8.718 distance: 56 - 57: 3.913 distance: 56 - 58: 3.374 distance: 59 - 60: 6.394 distance: 60 - 61: 11.395 distance: 60 - 63: 15.350 distance: 61 - 62: 24.469 distance: 61 - 67: 28.585 distance: 63 - 64: 4.832 distance: 64 - 65: 13.732 distance: 64 - 66: 11.824 distance: 67 - 68: 9.442 distance: 68 - 69: 15.558 distance: 68 - 71: 7.296 distance: 69 - 70: 8.638 distance: 69 - 75: 13.378 distance: 71 - 72: 13.920 distance: 72 - 73: 10.068 distance: 72 - 74: 4.363 distance: 75 - 76: 13.368 distance: 76 - 77: 9.286 distance: 76 - 79: 11.428 distance: 77 - 78: 35.378 distance: 77 - 83: 10.822 distance: 79 - 80: 15.683 distance: 79 - 81: 13.994 distance: 80 - 82: 18.063 distance: 83 - 84: 5.365 distance: 84 - 85: 16.067 distance: 84 - 87: 13.419 distance: 85 - 86: 7.093 distance: 85 - 94: 8.920 distance: 87 - 88: 24.971 distance: 88 - 89: 22.756 distance: 89 - 90: 4.993 distance: 90 - 91: 19.153 distance: 91 - 92: 19.935 distance: 91 - 93: 22.923 distance: 94 - 95: 6.214 distance: 94 - 100: 3.022 distance: 95 - 96: 5.244 distance: 95 - 98: 14.720 distance: 96 - 97: 5.638 distance: 96 - 101: 4.069 distance: 98 - 99: 5.547 distance: 99 - 100: 19.858 distance: 101 - 102: 3.361 distance: 102 - 103: 5.787 distance: 102 - 105: 6.651 distance: 103 - 104: 12.940 distance: 103 - 106: 5.834