Starting phenix.real_space_refine (version: dev) on Mon Dec 19 12:47:59 2022 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6u5b_20643/12_2022/6u5b_20643.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6u5b_20643/12_2022/6u5b_20643.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/6u5b_20643/12_2022/6u5b_20643.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6u5b_20643/12_2022/6u5b_20643.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6u5b_20643/12_2022/6u5b_20643.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6u5b_20643/12_2022/6u5b_20643.pdb" } resolution = 3.5 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs ------------------------------------------------------------------------------- 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= 0.009 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 Convert atoms to be neutral 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 "a ARG 7": "NH1" <-> "NH2" Residue "h ARG 187": "NH1" <-> "NH2" Residue "h ARG 211": "NH1" <-> "NH2" Residue "h ARG 236": "NH1" <-> "NH2" Residue "b ARG 7": "NH1" <-> "NH2" Residue "e ARG 7": "NH1" <-> "NH2" Residue "f ARG 7": "NH1" <-> "NH2" Residue "c ARG 7": "NH1" <-> "NH2" Residue "d 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 "q ARG 57": "NH1" <-> "NH2" Residue "q ARG 64": "NH1" <-> "NH2" Residue "q ARG 242": "NH1" <-> "NH2" Residue "q 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 "o ARG 57": "NH1" <-> "NH2" Residue "o ARG 64": "NH1" <-> "NH2" Residue "o ARG 242": "NH1" <-> "NH2" Residue "o 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 "g ARG 187": "NH1" <-> "NH2" Residue "g ARG 211": "NH1" <-> "NH2" Residue "g ARG 236": "NH1" <-> "NH2" Residue "l ARG 187": "NH1" <-> "NH2" Residue "l ARG 211": "NH1" <-> "NH2" Residue "l ARG 236": "NH1" <-> "NH2" Residue "k ARG 187": "NH1" <-> "NH2" Residue "k ARG 211": "NH1" <-> "NH2" Residue "k ARG 236": "NH1" <-> "NH2" Residue "j ARG 187": "NH1" <-> "NH2" Residue "j ARG 211": "NH1" <-> "NH2" Residue "j ARG 236": "NH1" <-> "NH2" Residue "i ARG 187": "NH1" <-> "NH2" Residue "i ARG 211": "NH1" <-> "NH2" Residue "i ARG 236": "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 "w ARG 57": "NH1" <-> "NH2" Residue "w ARG 242": "NH1" <-> "NH2" Residue "w ARG 249": "NH1" <-> "NH2" Residue "x ARG 57": "NH1" <-> "NH2" Residue "x ARG 242": "NH1" <-> "NH2" Residue "x ARG 249": "NH1" <-> "NH2" Residue "u ARG 57": "NH1" <-> "NH2" Residue "u ARG 242": "NH1" <-> "NH2" Residue "u ARG 249": "NH1" <-> "NH2" Residue "v ARG 57": "NH1" <-> "NH2" Residue "v ARG 242": "NH1" <-> "NH2" Residue "v ARG 249": "NH1" <-> "NH2" Time to flip residues: 0.25s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-4807/modules/chem_data/mon_lib" Total number of atoms: 103392 Number of models: 1 Model: "" Number of chains: 60 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: "M" Number of atoms: 2876 Number of conformers: 1 Conformer: "" Number of residues, atoms: 382, 2876 Classifications: {'peptide': 382} Link IDs: {'PTRANS': 16, 'TRANS': 365} Chain: "S" Number of atoms: 1250 Number of conformers: 1 Conformer: "" Number of residues, atoms: 165, 1250 Classifications: {'peptide': 165} Link IDs: {'PTRANS': 7, 'TRANS': 157} 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: "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: "6" 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: "h" Number of atoms: 2160 Number of conformers: 1 Conformer: "" Number of residues, atoms: 285, 2160 Classifications: {'peptide': 285} Link IDs: {'PTRANS': 15, 'TRANS': 269} 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: "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: "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: "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: "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: "7" 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: "Y" 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: "Z" 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: "8" 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: "9" 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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "T" Number of atoms: 1250 Number of conformers: 1 Conformer: "" Number of residues, atoms: 165, 1250 Classifications: {'peptide': 165} Link IDs: {'PTRANS': 7, 'TRANS': 157} Chain: "W" Number of atoms: 1250 Number of conformers: 1 Conformer: "" Number of residues, atoms: 165, 1250 Classifications: {'peptide': 165} Link IDs: {'PTRANS': 7, 'TRANS': 157} Chain: "X" Number of atoms: 1250 Number of conformers: 1 Conformer: "" Number of residues, atoms: 165, 1250 Classifications: {'peptide': 165} Link IDs: {'PTRANS': 7, 'TRANS': 157} Chain: "U" Number of atoms: 1250 Number of conformers: 1 Conformer: "" Number of residues, atoms: 165, 1250 Classifications: {'peptide': 165} Link IDs: {'PTRANS': 7, 'TRANS': 157} Chain: "V" Number of atoms: 1250 Number of conformers: 1 Conformer: "" Number of residues, atoms: 165, 1250 Classifications: {'peptide': 165} Link IDs: {'PTRANS': 7, 'TRANS': 157} Chain: "N" Number of atoms: 2876 Number of conformers: 1 Conformer: "" Number of residues, atoms: 382, 2876 Classifications: {'peptide': 382} Link IDs: {'PTRANS': 16, 'TRANS': 365} Chain: "Q" Number of atoms: 2876 Number of conformers: 1 Conformer: "" Number of residues, atoms: 382, 2876 Classifications: {'peptide': 382} Link IDs: {'PTRANS': 16, 'TRANS': 365} Chain: "R" Number of atoms: 2876 Number of conformers: 1 Conformer: "" Number of residues, atoms: 382, 2876 Classifications: {'peptide': 382} Link IDs: {'PTRANS': 16, 'TRANS': 365} Chain: "O" Number of atoms: 2876 Number of conformers: 1 Conformer: "" Number of residues, atoms: 382, 2876 Classifications: {'peptide': 382} Link IDs: {'PTRANS': 16, 'TRANS': 365} Chain: "P" Number of atoms: 2876 Number of conformers: 1 Conformer: "" Number of residues, atoms: 382, 2876 Classifications: {'peptide': 382} Link IDs: {'PTRANS': 16, 'TRANS': 365} Chain: "g" Number of atoms: 2160 Number of conformers: 1 Conformer: "" Number of residues, atoms: 285, 2160 Classifications: {'peptide': 285} Link IDs: {'PTRANS': 15, 'TRANS': 269} Chain: "l" Number of atoms: 2160 Number of conformers: 1 Conformer: "" Number of residues, atoms: 285, 2160 Classifications: {'peptide': 285} Link IDs: {'PTRANS': 15, 'TRANS': 269} Chain: "k" Number of atoms: 2160 Number of conformers: 1 Conformer: "" Number of residues, atoms: 285, 2160 Classifications: {'peptide': 285} Link IDs: {'PTRANS': 15, 'TRANS': 269} Chain: "j" Number of atoms: 2160 Number of conformers: 1 Conformer: "" Number of residues, atoms: 285, 2160 Classifications: {'peptide': 285} Link IDs: {'PTRANS': 15, 'TRANS': 269} Chain: "i" Number of atoms: 2160 Number of conformers: 1 Conformer: "" Number of residues, atoms: 285, 2160 Classifications: {'peptide': 285} Link IDs: {'PTRANS': 15, 'TRANS': 269} 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: "A" Number of atoms: 2876 Number of conformers: 1 Conformer: "" Number of residues, atoms: 382, 2876 Classifications: {'peptide': 382} Link IDs: {'PTRANS': 16, 'TRANS': 365} Chain: "G" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Chain: "B" Number of atoms: 2876 Number of conformers: 1 Conformer: "" Number of residues, atoms: 382, 2876 Classifications: {'peptide': 382} Link IDs: {'PTRANS': 16, 'TRANS': 365} Chain: "E" Number of atoms: 2876 Number of conformers: 1 Conformer: "" Number of residues, atoms: 382, 2876 Classifications: {'peptide': 382} Link IDs: {'PTRANS': 16, 'TRANS': 365} Chain: "F" Number of atoms: 2876 Number of conformers: 1 Conformer: "" Number of residues, atoms: 382, 2876 Classifications: {'peptide': 382} Link IDs: {'PTRANS': 16, 'TRANS': 365} Chain: "C" Number of atoms: 2876 Number of conformers: 1 Conformer: "" Number of residues, atoms: 382, 2876 Classifications: {'peptide': 382} Link IDs: {'PTRANS': 16, 'TRANS': 365} Chain: "D" Number of atoms: 2876 Number of conformers: 1 Conformer: "" Number of residues, atoms: 382, 2876 Classifications: {'peptide': 382} Link IDs: {'PTRANS': 16, 'TRANS': 365} Chain: "H" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Chain: "K" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Chain: "L" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Chain: "I" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Chain: "J" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} 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: "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: "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: "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: "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 Time building chain proxies: 41.03, per 1000 atoms: 0.40 Number of scatterers: 103392 At special positions: 0 Unit cell: (227.979, 227.979, 205.077, 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 294 16.00 O 19740 8.00 N 18306 7.00 C 65052 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: 29.22 Conformation dependent library (CDL) restraints added in 11.4 seconds 26976 Ramachandran restraints generated. 13488 Oldfield, 0 Emsley, 13488 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 25044 Finding SS restraints... Secondary structure from input PDB file: 456 helices and 159 sheets defined 32.3% alpha, 16.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 4.57 Creating SS restraints... Processing helix chain 'm' and resid 18 through 34 removed outlier: 3.633A pdb=" N GLU m 32 " --> pdb=" O GLY m 28 " (cutoff:3.500A) Processing helix chain 'm' and resid 44 through 58 removed outlier: 3.815A pdb=" N LEU m 50 " --> pdb=" O PRO m 46 " (cutoff:3.500A) Processing helix chain 'm' and resid 58 through 73 removed outlier: 3.641A pdb=" N ALA m 71 " --> pdb=" O ASP m 67 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N MET m 73 " --> pdb=" O ALA m 69 " (cutoff:3.500A) Processing helix chain 'm' and resid 81 through 87 Processing helix chain 'm' and resid 116 through 123 Processing helix chain 'm' and resid 124 through 128 removed outlier: 3.668A pdb=" N LEU m 128 " --> pdb=" O PHE m 125 " (cutoff:3.500A) Processing helix chain 'm' and resid 135 through 140 Processing helix chain 'm' and resid 141 through 144 removed outlier: 4.146A pdb=" N ALA m 144 " --> pdb=" O ALA m 141 " (cutoff:3.500A) No H-bonds generated for 'chain 'm' and resid 141 through 144' Processing helix chain 'm' and resid 175 through 180 Processing helix chain 'm' and resid 180 through 186 removed outlier: 3.678A pdb=" N LEU m 184 " --> pdb=" O GLN m 180 " (cutoff:3.500A) Processing helix chain 'm' and resid 223 through 228 removed outlier: 3.640A pdb=" N ALA m 227 " --> pdb=" O GLU m 223 " (cutoff:3.500A) Processing helix chain 'm' and resid 233 through 238 removed outlier: 3.875A pdb=" N SER m 238 " --> pdb=" O ARG m 234 " (cutoff:3.500A) Processing helix chain 'm' and resid 250 through 255 removed outlier: 3.598A pdb=" N THR m 255 " --> pdb=" O ALA m 251 " (cutoff:3.500A) Processing helix chain 'M' and resid 51 through 59 Processing helix chain 'M' and resid 63 through 74 Processing helix chain 'M' and resid 90 through 100 removed outlier: 3.572A pdb=" N SER M 96 " --> pdb=" O GLU M 92 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLY M 100 " --> pdb=" O SER M 96 " (cutoff:3.500A) Processing helix chain 'M' and resid 109 through 117 Processing helix chain 'M' and resid 136 through 151 removed outlier: 3.904A pdb=" N GLU M 148 " --> pdb=" O ASP M 144 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N LYS M 149 " --> pdb=" O GLY M 145 " (cutoff:3.500A) Processing helix chain 'M' and resid 162 through 171 removed outlier: 3.557A pdb=" N TYR M 169 " --> pdb=" O ALA M 165 " (cutoff:3.500A) Processing helix chain 'M' and resid 201 through 215 removed outlier: 3.552A pdb=" N ALA M 205 " --> pdb=" O SER M 201 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ALA M 213 " --> pdb=" O ALA M 209 " (cutoff:3.500A) Processing helix chain 'M' and resid 247 through 253 Processing helix chain 'M' and resid 280 through 289 removed outlier: 3.632A pdb=" N VAL M 284 " --> pdb=" O PHE M 280 " (cutoff:3.500A) Processing helix chain 'M' and resid 298 through 303 removed outlier: 4.014A pdb=" N VAL M 302 " --> pdb=" O LYS M 299 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ASP M 303 " --> pdb=" O TRP M 300 " (cutoff:3.500A) Processing helix chain 'M' and resid 307 through 316 removed outlier: 4.134A pdb=" N VAL M 311 " --> pdb=" O THR M 307 " (cutoff:3.500A) removed outlier: 4.275A pdb=" N LYS M 312 " --> pdb=" O LYS M 308 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL M 314 " --> pdb=" O TYR M 310 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N THR M 315 " --> pdb=" O VAL M 311 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N GLU M 316 " --> pdb=" O LYS M 312 " (cutoff:3.500A) Processing helix chain 'M' and resid 316 through 328 removed outlier: 3.810A pdb=" N ASP M 324 " --> pdb=" O ALA M 320 " (cutoff:3.500A) Processing helix chain 'M' and resid 344 through 349 removed outlier: 3.724A pdb=" N ALA M 349 " --> pdb=" O ALA M 345 " (cutoff:3.500A) Processing helix chain 'S' and resid 66 through 71 Processing helix chain 'S' and resid 158 through 165 removed outlier: 3.535A pdb=" N ARG S 163 " --> pdb=" O LEU S 159 " (cutoff:3.500A) Processing helix chain '0' and resid 11 through 19 Processing helix chain '0' and resid 29 through 33 removed outlier: 3.810A pdb=" N HIS 0 33 " --> pdb=" O ARG 0 30 " (cutoff:3.500A) Processing helix chain '0' and resid 42 through 50 removed outlier: 3.898A pdb=" N LEU 0 46 " --> pdb=" O LEU 0 42 " (cutoff:3.500A) Processing helix chain '0' and resid 60 through 70 removed outlier: 3.789A pdb=" N ASN 0 66 " --> pdb=" O GLU 0 62 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N ALA 0 67 " --> pdb=" O ALA 0 63 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N VAL 0 68 " --> pdb=" O LYS 0 64 " (cutoff:3.500A) Processing helix chain '0' and resid 70 through 77 removed outlier: 3.641A pdb=" N ARG 0 77 " --> pdb=" O VAL 0 73 " (cutoff:3.500A) Processing helix chain '0' and resid 83 through 88 removed outlier: 4.007A pdb=" N VAL 0 88 " --> pdb=" O LEU 0 84 " (cutoff:3.500A) Processing helix chain '0' and resid 99 through 103 removed outlier: 3.738A pdb=" N GLN 0 102 " --> pdb=" O GLU 0 99 " (cutoff:3.500A) Processing helix chain '0' and resid 130 through 135 removed outlier: 3.588A pdb=" N LEU 0 135 " --> pdb=" O LEU 0 131 " (cutoff:3.500A) Processing helix chain 'a' and resid 15 through 28 removed outlier: 3.580A pdb=" N ILE a 25 " --> pdb=" O SER a 21 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N THR a 27 " --> pdb=" O GLU a 23 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N THR a 28 " --> pdb=" O ASP a 24 " (cutoff:3.500A) Processing helix chain 'a' and resid 52 through 71 removed outlier: 3.527A pdb=" N LYS a 56 " --> pdb=" O SER a 52 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N SER a 57 " --> pdb=" O GLU a 53 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N ARG a 65 " --> pdb=" O ALA a 61 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N TRP a 70 " --> pdb=" O SER a 66 " (cutoff:3.500A) Processing helix chain '6' and resid 12 through 22 Processing helix chain '6' and resid 28 through 34 removed outlier: 3.582A pdb=" N ALA 6 34 " --> pdb=" O ALA 6 30 " (cutoff:3.500A) Processing helix chain 'h' and resid 3 through 18 removed outlier: 5.157A pdb=" N GLN h 8 " --> pdb=" O LEU h 4 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ALA h 9 " --> pdb=" O GLU h 5 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N ARG h 12 " --> pdb=" O GLN h 8 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N TYR h 13 " --> pdb=" O ALA h 9 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N LEU h 14 " --> pdb=" O GLY h 10 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N ARG h 16 " --> pdb=" O ARG h 12 " (cutoff:3.500A) Processing helix chain 'h' and resid 25 through 44 removed outlier: 4.283A pdb=" N VAL h 29 " --> pdb=" O LEU h 25 " (cutoff:3.500A) removed outlier: 4.554A pdb=" N ALA h 30 " --> pdb=" O ASP h 26 " (cutoff:3.500A) Proline residue: h 31 - end of helix removed outlier: 3.959A pdb=" N SER h 37 " --> pdb=" O ASN h 33 " (cutoff:3.500A) removed outlier: 4.828A pdb=" N GLU h 38 " --> pdb=" O GLY h 34 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N GLY h 41 " --> pdb=" O SER h 37 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N ALA h 42 " --> pdb=" O GLU h 38 " (cutoff:3.500A) Processing helix chain 'h' and resid 45 through 48 removed outlier: 4.085A pdb=" N ASN h 48 " --> pdb=" O GLU h 45 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 45 through 48' Processing helix chain 'h' and resid 57 through 78 removed outlier: 3.536A pdb=" N GLY h 66 " --> pdb=" O ARG h 62 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N GLY h 72 " --> pdb=" O GLY h 68 " (cutoff:3.500A) Processing helix chain 'h' and resid 79 through 81 No H-bonds generated for 'chain 'h' and resid 79 through 81' Processing helix chain 'h' and resid 82 through 90 removed outlier: 3.639A pdb=" N LEU h 89 " --> pdb=" O SER h 85 " (cutoff:3.500A) Processing helix chain 'h' and resid 91 through 113 removed outlier: 4.083A pdb=" N ASP h 96 " --> pdb=" O ASP h 92 " (cutoff:3.500A) removed outlier: 5.104A pdb=" N ALA h 97 " --> pdb=" O GLU h 93 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N LEU h 98 " --> pdb=" O ARG h 94 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N LYS h 99 " --> pdb=" O LEU h 95 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N ASN h 103 " --> pdb=" O LYS h 99 " (cutoff:3.500A) Processing helix chain 'h' and resid 226 through 232 Processing helix chain 'b' and resid 15 through 28 removed outlier: 3.580A pdb=" N ILE b 25 " --> pdb=" O SER b 21 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N THR b 27 " --> pdb=" O GLU b 23 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N THR b 28 " --> pdb=" O ASP b 24 " (cutoff:3.500A) Processing helix chain 'b' and resid 52 through 71 removed outlier: 3.527A pdb=" N LYS b 56 " --> pdb=" O SER b 52 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N SER b 57 " --> pdb=" O GLU b 53 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N ARG b 65 " --> pdb=" O ALA b 61 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N TRP b 70 " --> pdb=" O SER b 66 " (cutoff:3.500A) Processing helix chain 'e' and resid 15 through 28 removed outlier: 3.579A pdb=" N ILE e 25 " --> pdb=" O SER e 21 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N THR e 27 " --> pdb=" O GLU e 23 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N THR e 28 " --> pdb=" O ASP e 24 " (cutoff:3.500A) Processing helix chain 'e' and resid 52 through 71 removed outlier: 3.527A pdb=" N LYS e 56 " --> pdb=" O SER e 52 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N SER e 57 " --> pdb=" O GLU e 53 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N ARG e 65 " --> pdb=" O ALA e 61 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N TRP e 70 " --> pdb=" O SER e 66 " (cutoff:3.500A) Processing helix chain 'f' and resid 15 through 28 removed outlier: 3.580A pdb=" N ILE f 25 " --> pdb=" O SER f 21 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N THR f 27 " --> pdb=" O GLU f 23 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N THR f 28 " --> pdb=" O ASP f 24 " (cutoff:3.500A) Processing helix chain 'f' and resid 52 through 71 removed outlier: 3.527A pdb=" N LYS f 56 " --> pdb=" O SER f 52 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N SER f 57 " --> pdb=" O GLU f 53 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N ARG f 65 " --> pdb=" O ALA f 61 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N TRP f 70 " --> pdb=" O SER f 66 " (cutoff:3.500A) Processing helix chain 'c' and resid 15 through 28 removed outlier: 3.579A pdb=" N ILE c 25 " --> pdb=" O SER c 21 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N THR c 27 " --> pdb=" O GLU c 23 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N THR c 28 " --> pdb=" O ASP c 24 " (cutoff:3.500A) Processing helix chain 'c' and resid 52 through 71 removed outlier: 3.527A pdb=" N LYS c 56 " --> pdb=" O SER c 52 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N SER c 57 " --> pdb=" O GLU c 53 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N ARG c 65 " --> pdb=" O ALA c 61 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N TRP c 70 " --> pdb=" O SER c 66 " (cutoff:3.500A) Processing helix chain 'd' and resid 15 through 28 removed outlier: 3.579A pdb=" N ILE d 25 " --> pdb=" O SER d 21 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N THR d 27 " --> pdb=" O GLU d 23 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N THR d 28 " --> pdb=" O ASP d 24 " (cutoff:3.500A) Processing helix chain 'd' and resid 52 through 71 removed outlier: 3.527A pdb=" N LYS d 56 " --> pdb=" O SER d 52 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N SER d 57 " --> pdb=" O GLU d 53 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N ARG d 65 " --> pdb=" O ALA d 61 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N TRP d 70 " --> pdb=" O SER d 66 " (cutoff:3.500A) Processing helix chain '7' and resid 12 through 22 Processing helix chain '7' and resid 28 through 34 removed outlier: 3.582A pdb=" N ALA 7 34 " --> pdb=" O ALA 7 30 " (cutoff:3.500A) Processing helix chain 'Y' and resid 12 through 22 Processing helix chain 'Y' and resid 28 through 34 removed outlier: 3.582A pdb=" N ALA Y 34 " --> pdb=" O ALA Y 30 " (cutoff:3.500A) Processing helix chain 'Z' and resid 12 through 22 Processing helix chain 'Z' and resid 28 through 34 removed outlier: 3.583A pdb=" N ALA Z 34 " --> pdb=" O ALA Z 30 " (cutoff:3.500A) Processing helix chain '8' and resid 12 through 22 Processing helix chain '8' and resid 28 through 34 removed outlier: 3.582A pdb=" N ALA 8 34 " --> pdb=" O ALA 8 30 " (cutoff:3.500A) Processing helix chain '9' and resid 12 through 22 Processing helix chain '9' and resid 28 through 34 removed outlier: 3.582A pdb=" N ALA 9 34 " --> pdb=" O ALA 9 30 " (cutoff:3.500A) Processing helix chain 'n' and resid 18 through 34 removed outlier: 3.634A pdb=" N GLU n 32 " --> pdb=" O GLY n 28 " (cutoff:3.500A) Processing helix chain 'n' and resid 44 through 58 removed outlier: 3.815A pdb=" N LEU n 50 " --> pdb=" O PRO n 46 " (cutoff:3.500A) Processing helix chain 'n' and resid 58 through 73 removed outlier: 3.640A pdb=" N ALA n 71 " --> pdb=" O ASP n 67 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N MET n 73 " --> pdb=" O ALA n 69 " (cutoff:3.500A) Processing helix chain 'n' and resid 81 through 87 Processing helix chain 'n' and resid 116 through 123 Processing helix chain 'n' and resid 124 through 128 removed outlier: 3.669A pdb=" N LEU n 128 " --> pdb=" O PHE n 125 " (cutoff:3.500A) Processing helix chain 'n' and resid 135 through 140 Processing helix chain 'n' and resid 141 through 144 removed outlier: 4.147A pdb=" N ALA n 144 " --> pdb=" O ALA n 141 " (cutoff:3.500A) No H-bonds generated for 'chain 'n' and resid 141 through 144' Processing helix chain 'n' and resid 175 through 180 Processing helix chain 'n' and resid 180 through 186 removed outlier: 3.677A pdb=" N LEU n 184 " --> pdb=" O GLN n 180 " (cutoff:3.500A) Processing helix chain 'n' and resid 223 through 228 removed outlier: 3.640A pdb=" N ALA n 227 " --> pdb=" O GLU n 223 " (cutoff:3.500A) Processing helix chain 'n' and resid 233 through 238 removed outlier: 3.875A pdb=" N SER n 238 " --> pdb=" O ARG n 234 " (cutoff:3.500A) Processing helix chain 'n' and resid 250 through 255 removed outlier: 3.599A pdb=" N THR n 255 " --> pdb=" O ALA n 251 " (cutoff:3.500A) Processing helix chain 'q' and resid 18 through 34 removed outlier: 3.634A pdb=" N GLU q 32 " --> pdb=" O GLY q 28 " (cutoff:3.500A) Processing helix chain 'q' and resid 44 through 58 removed outlier: 3.815A pdb=" N LEU q 50 " --> pdb=" O PRO q 46 " (cutoff:3.500A) Processing helix chain 'q' and resid 58 through 73 removed outlier: 3.640A pdb=" N ALA q 71 " --> pdb=" O ASP q 67 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N MET q 73 " --> pdb=" O ALA q 69 " (cutoff:3.500A) Processing helix chain 'q' and resid 81 through 87 Processing helix chain 'q' and resid 116 through 123 Processing helix chain 'q' and resid 124 through 128 removed outlier: 3.669A pdb=" N LEU q 128 " --> pdb=" O PHE q 125 " (cutoff:3.500A) Processing helix chain 'q' and resid 135 through 140 Processing helix chain 'q' and resid 141 through 144 removed outlier: 4.146A pdb=" N ALA q 144 " --> pdb=" O ALA q 141 " (cutoff:3.500A) No H-bonds generated for 'chain 'q' and resid 141 through 144' Processing helix chain 'q' and resid 175 through 180 Processing helix chain 'q' and resid 180 through 186 removed outlier: 3.677A pdb=" N LEU q 184 " --> pdb=" O GLN q 180 " (cutoff:3.500A) Processing helix chain 'q' and resid 223 through 228 removed outlier: 3.640A pdb=" N ALA q 227 " --> pdb=" O GLU q 223 " (cutoff:3.500A) Processing helix chain 'q' and resid 233 through 238 removed outlier: 3.875A pdb=" N SER q 238 " --> pdb=" O ARG q 234 " (cutoff:3.500A) Processing helix chain 'q' and resid 250 through 255 removed outlier: 3.599A pdb=" N THR q 255 " --> pdb=" O ALA q 251 " (cutoff:3.500A) Processing helix chain 'r' and resid 18 through 34 removed outlier: 3.633A pdb=" N GLU r 32 " --> pdb=" O GLY r 28 " (cutoff:3.500A) Processing helix chain 'r' and resid 44 through 58 removed outlier: 3.815A pdb=" N LEU r 50 " --> pdb=" O PRO r 46 " (cutoff:3.500A) Processing helix chain 'r' and resid 58 through 73 removed outlier: 3.641A pdb=" N ALA r 71 " --> pdb=" O ASP r 67 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N MET r 73 " --> pdb=" O ALA r 69 " (cutoff:3.500A) Processing helix chain 'r' and resid 81 through 87 Processing helix chain 'r' and resid 116 through 123 Processing helix chain 'r' and resid 124 through 128 removed outlier: 3.668A pdb=" N LEU r 128 " --> pdb=" O PHE r 125 " (cutoff:3.500A) Processing helix chain 'r' and resid 135 through 140 Processing helix chain 'r' and resid 141 through 144 removed outlier: 4.147A pdb=" N ALA r 144 " --> pdb=" O ALA r 141 " (cutoff:3.500A) No H-bonds generated for 'chain 'r' and resid 141 through 144' Processing helix chain 'r' and resid 175 through 180 Processing helix chain 'r' and resid 180 through 186 removed outlier: 3.678A pdb=" N LEU r 184 " --> pdb=" O GLN r 180 " (cutoff:3.500A) Processing helix chain 'r' and resid 223 through 228 removed outlier: 3.641A pdb=" N ALA r 227 " --> pdb=" O GLU r 223 " (cutoff:3.500A) Processing helix chain 'r' and resid 233 through 238 removed outlier: 3.876A pdb=" N SER r 238 " --> pdb=" O ARG r 234 " (cutoff:3.500A) Processing helix chain 'r' and resid 250 through 255 removed outlier: 3.598A pdb=" N THR r 255 " --> pdb=" O ALA r 251 " (cutoff:3.500A) Processing helix chain 'o' and resid 18 through 34 removed outlier: 3.634A pdb=" N GLU o 32 " --> pdb=" O GLY o 28 " (cutoff:3.500A) Processing helix chain 'o' and resid 44 through 58 removed outlier: 3.815A pdb=" N LEU o 50 " --> pdb=" O PRO o 46 " (cutoff:3.500A) Processing helix chain 'o' and resid 58 through 73 removed outlier: 3.641A pdb=" N ALA o 71 " --> pdb=" O ASP o 67 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N MET o 73 " --> pdb=" O ALA o 69 " (cutoff:3.500A) Processing helix chain 'o' and resid 81 through 87 Processing helix chain 'o' and resid 116 through 123 Processing helix chain 'o' and resid 124 through 128 removed outlier: 3.668A pdb=" N LEU o 128 " --> pdb=" O PHE o 125 " (cutoff:3.500A) Processing helix chain 'o' and resid 135 through 140 Processing helix chain 'o' and resid 141 through 144 removed outlier: 4.146A pdb=" N ALA o 144 " --> pdb=" O ALA o 141 " (cutoff:3.500A) No H-bonds generated for 'chain 'o' and resid 141 through 144' Processing helix chain 'o' and resid 175 through 180 Processing helix chain 'o' and resid 180 through 186 removed outlier: 3.677A pdb=" N LEU o 184 " --> pdb=" O GLN o 180 " (cutoff:3.500A) Processing helix chain 'o' and resid 223 through 228 removed outlier: 3.640A pdb=" N ALA o 227 " --> pdb=" O GLU o 223 " (cutoff:3.500A) Processing helix chain 'o' and resid 233 through 238 removed outlier: 3.875A pdb=" N SER o 238 " --> pdb=" O ARG o 234 " (cutoff:3.500A) Processing helix chain 'o' and resid 250 through 255 removed outlier: 3.599A pdb=" N THR o 255 " --> pdb=" O ALA o 251 " (cutoff:3.500A) Processing helix chain 'p' and resid 18 through 34 removed outlier: 3.634A pdb=" N GLU p 32 " --> pdb=" O GLY p 28 " (cutoff:3.500A) Processing helix chain 'p' and resid 44 through 58 removed outlier: 3.815A pdb=" N LEU p 50 " --> pdb=" O PRO p 46 " (cutoff:3.500A) Processing helix chain 'p' and resid 58 through 73 removed outlier: 3.640A pdb=" N ALA p 71 " --> pdb=" O ASP p 67 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N MET p 73 " --> pdb=" O ALA p 69 " (cutoff:3.500A) Processing helix chain 'p' and resid 81 through 87 Processing helix chain 'p' and resid 116 through 123 Processing helix chain 'p' and resid 124 through 128 removed outlier: 3.669A pdb=" N LEU p 128 " --> pdb=" O PHE p 125 " (cutoff:3.500A) Processing helix chain 'p' and resid 135 through 140 Processing helix chain 'p' and resid 141 through 144 removed outlier: 4.147A pdb=" N ALA p 144 " --> pdb=" O ALA p 141 " (cutoff:3.500A) No H-bonds generated for 'chain 'p' and resid 141 through 144' Processing helix chain 'p' and resid 175 through 180 Processing helix chain 'p' and resid 180 through 186 removed outlier: 3.677A pdb=" N LEU p 184 " --> pdb=" O GLN p 180 " (cutoff:3.500A) Processing helix chain 'p' and resid 223 through 228 removed outlier: 3.640A pdb=" N ALA p 227 " --> pdb=" O GLU p 223 " (cutoff:3.500A) Processing helix chain 'p' and resid 233 through 238 removed outlier: 3.875A pdb=" N SER p 238 " --> pdb=" O ARG p 234 " (cutoff:3.500A) Processing helix chain 'p' and resid 250 through 255 removed outlier: 3.599A pdb=" N THR p 255 " --> pdb=" O ALA p 251 " (cutoff:3.500A) Processing helix chain '1' and resid 11 through 19 Processing helix chain '1' and resid 29 through 33 removed outlier: 3.810A pdb=" N HIS 1 33 " --> pdb=" O ARG 1 30 " (cutoff:3.500A) Processing helix chain '1' and resid 42 through 50 removed outlier: 3.898A pdb=" N LEU 1 46 " --> pdb=" O LEU 1 42 " (cutoff:3.500A) Processing helix chain '1' and resid 60 through 70 removed outlier: 3.789A pdb=" N ASN 1 66 " --> pdb=" O GLU 1 62 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N ALA 1 67 " --> pdb=" O ALA 1 63 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N VAL 1 68 " --> pdb=" O LYS 1 64 " (cutoff:3.500A) Processing helix chain '1' and resid 70 through 77 removed outlier: 3.642A pdb=" N ARG 1 77 " --> pdb=" O VAL 1 73 " (cutoff:3.500A) Processing helix chain '1' and resid 83 through 88 removed outlier: 4.007A pdb=" N VAL 1 88 " --> pdb=" O LEU 1 84 " (cutoff:3.500A) Processing helix chain '1' and resid 99 through 103 removed outlier: 3.737A pdb=" N GLN 1 102 " --> pdb=" O GLU 1 99 " (cutoff:3.500A) Processing helix chain '1' and resid 130 through 135 removed outlier: 3.588A pdb=" N LEU 1 135 " --> pdb=" O LEU 1 131 " (cutoff:3.500A) Processing helix chain '4' and resid 11 through 19 Processing helix chain '4' and resid 29 through 33 removed outlier: 3.810A pdb=" N HIS 4 33 " --> pdb=" O ARG 4 30 " (cutoff:3.500A) Processing helix chain '4' and resid 42 through 50 removed outlier: 3.897A pdb=" N LEU 4 46 " --> pdb=" O LEU 4 42 " (cutoff:3.500A) Processing helix chain '4' and resid 60 through 70 removed outlier: 3.790A pdb=" N ASN 4 66 " --> pdb=" O GLU 4 62 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N ALA 4 67 " --> pdb=" O ALA 4 63 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N VAL 4 68 " --> pdb=" O LYS 4 64 " (cutoff:3.500A) Processing helix chain '4' and resid 70 through 77 removed outlier: 3.641A pdb=" N ARG 4 77 " --> pdb=" O VAL 4 73 " (cutoff:3.500A) Processing helix chain '4' and resid 83 through 88 removed outlier: 4.008A pdb=" N VAL 4 88 " --> pdb=" O LEU 4 84 " (cutoff:3.500A) Processing helix chain '4' and resid 99 through 103 removed outlier: 3.737A pdb=" N GLN 4 102 " --> pdb=" O GLU 4 99 " (cutoff:3.500A) Processing helix chain '4' and resid 130 through 135 removed outlier: 3.587A pdb=" N LEU 4 135 " --> pdb=" O LEU 4 131 " (cutoff:3.500A) Processing helix chain '5' and resid 11 through 19 Processing helix chain '5' and resid 29 through 33 removed outlier: 3.810A pdb=" N HIS 5 33 " --> pdb=" O ARG 5 30 " (cutoff:3.500A) Processing helix chain '5' and resid 42 through 50 removed outlier: 3.899A pdb=" N LEU 5 46 " --> pdb=" O LEU 5 42 " (cutoff:3.500A) Processing helix chain '5' and resid 60 through 70 removed outlier: 3.789A pdb=" N ASN 5 66 " --> pdb=" O GLU 5 62 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N ALA 5 67 " --> pdb=" O ALA 5 63 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N VAL 5 68 " --> pdb=" O LYS 5 64 " (cutoff:3.500A) Processing helix chain '5' and resid 70 through 77 removed outlier: 3.642A pdb=" N ARG 5 77 " --> pdb=" O VAL 5 73 " (cutoff:3.500A) Processing helix chain '5' and resid 83 through 88 removed outlier: 4.008A pdb=" N VAL 5 88 " --> pdb=" O LEU 5 84 " (cutoff:3.500A) Processing helix chain '5' and resid 99 through 103 removed outlier: 3.738A pdb=" N GLN 5 102 " --> pdb=" O GLU 5 99 " (cutoff:3.500A) Processing helix chain '5' and resid 130 through 135 removed outlier: 3.587A pdb=" N LEU 5 135 " --> pdb=" O LEU 5 131 " (cutoff:3.500A) Processing helix chain '2' and resid 11 through 19 Processing helix chain '2' and resid 29 through 33 removed outlier: 3.810A pdb=" N HIS 2 33 " --> pdb=" O ARG 2 30 " (cutoff:3.500A) Processing helix chain '2' and resid 42 through 50 removed outlier: 3.898A pdb=" N LEU 2 46 " --> pdb=" O LEU 2 42 " (cutoff:3.500A) Processing helix chain '2' and resid 60 through 70 removed outlier: 3.790A pdb=" N ASN 2 66 " --> pdb=" O GLU 2 62 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N ALA 2 67 " --> pdb=" O ALA 2 63 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N VAL 2 68 " --> pdb=" O LYS 2 64 " (cutoff:3.500A) Processing helix chain '2' and resid 70 through 77 removed outlier: 3.641A pdb=" N ARG 2 77 " --> pdb=" O VAL 2 73 " (cutoff:3.500A) Processing helix chain '2' and resid 83 through 88 removed outlier: 4.008A pdb=" N VAL 2 88 " --> pdb=" O LEU 2 84 " (cutoff:3.500A) Processing helix chain '2' and resid 99 through 103 removed outlier: 3.738A pdb=" N GLN 2 102 " --> pdb=" O GLU 2 99 " (cutoff:3.500A) Processing helix chain '2' and resid 130 through 135 removed outlier: 3.588A pdb=" N LEU 2 135 " --> pdb=" O LEU 2 131 " (cutoff:3.500A) Processing helix chain '3' and resid 11 through 19 Processing helix chain '3' and resid 29 through 33 removed outlier: 3.810A pdb=" N HIS 3 33 " --> pdb=" O ARG 3 30 " (cutoff:3.500A) Processing helix chain '3' and resid 42 through 50 removed outlier: 3.897A pdb=" N LEU 3 46 " --> pdb=" O LEU 3 42 " (cutoff:3.500A) Processing helix chain '3' and resid 60 through 70 removed outlier: 3.790A pdb=" N ASN 3 66 " --> pdb=" O GLU 3 62 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N ALA 3 67 " --> pdb=" O ALA 3 63 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N VAL 3 68 " --> pdb=" O LYS 3 64 " (cutoff:3.500A) Processing helix chain '3' and resid 70 through 77 removed outlier: 3.642A pdb=" N ARG 3 77 " --> pdb=" O VAL 3 73 " (cutoff:3.500A) Processing helix chain '3' and resid 83 through 88 removed outlier: 4.008A pdb=" N VAL 3 88 " --> pdb=" O LEU 3 84 " (cutoff:3.500A) Processing helix chain '3' and resid 99 through 103 removed outlier: 3.738A pdb=" N GLN 3 102 " --> pdb=" O GLU 3 99 " (cutoff:3.500A) Processing helix chain '3' and resid 130 through 135 removed outlier: 3.587A pdb=" N LEU 3 135 " --> pdb=" O LEU 3 131 " (cutoff:3.500A) Processing helix chain 'T' and resid 66 through 71 Processing helix chain 'T' and resid 158 through 165 removed outlier: 3.533A pdb=" N ARG T 163 " --> pdb=" O LEU T 159 " (cutoff:3.500A) Processing helix chain 'W' and resid 66 through 71 Processing helix chain 'W' and resid 158 through 165 removed outlier: 3.534A pdb=" N ARG W 163 " --> pdb=" O LEU W 159 " (cutoff:3.500A) Processing helix chain 'X' and resid 66 through 71 Processing helix chain 'X' and resid 158 through 165 removed outlier: 3.534A pdb=" N ARG X 163 " --> pdb=" O LEU X 159 " (cutoff:3.500A) Processing helix chain 'U' and resid 66 through 71 Processing helix chain 'U' and resid 158 through 165 removed outlier: 3.534A pdb=" N ARG U 163 " --> pdb=" O LEU U 159 " (cutoff:3.500A) Processing helix chain 'V' and resid 66 through 71 Processing helix chain 'V' and resid 158 through 165 removed outlier: 3.535A pdb=" N ARG V 163 " --> pdb=" O LEU V 159 " (cutoff:3.500A) Processing helix chain 'N' and resid 51 through 59 Processing helix chain 'N' and resid 63 through 74 Processing helix chain 'N' and resid 90 through 100 removed outlier: 3.573A pdb=" N SER N 96 " --> pdb=" O GLU N 92 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLY N 100 " --> pdb=" O SER N 96 " (cutoff:3.500A) Processing helix chain 'N' and resid 109 through 117 Processing helix chain 'N' and resid 136 through 151 removed outlier: 3.904A pdb=" N GLU N 148 " --> pdb=" O ASP N 144 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N LYS N 149 " --> pdb=" O GLY N 145 " (cutoff:3.500A) Processing helix chain 'N' and resid 162 through 171 removed outlier: 3.556A pdb=" N TYR N 169 " --> pdb=" O ALA N 165 " (cutoff:3.500A) Processing helix chain 'N' and resid 201 through 215 removed outlier: 3.551A pdb=" N ALA N 205 " --> pdb=" O SER N 201 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ALA N 213 " --> pdb=" O ALA N 209 " (cutoff:3.500A) Processing helix chain 'N' and resid 247 through 253 Processing helix chain 'N' and resid 280 through 289 removed outlier: 3.631A pdb=" N VAL N 284 " --> pdb=" O PHE N 280 " (cutoff:3.500A) Processing helix chain 'N' and resid 298 through 303 removed outlier: 4.014A pdb=" N VAL N 302 " --> pdb=" O LYS N 299 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ASP N 303 " --> pdb=" O TRP N 300 " (cutoff:3.500A) Processing helix chain 'N' and resid 307 through 316 removed outlier: 4.134A pdb=" N VAL N 311 " --> pdb=" O THR N 307 " (cutoff:3.500A) removed outlier: 4.276A pdb=" N LYS N 312 " --> pdb=" O LYS N 308 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL N 314 " --> pdb=" O TYR N 310 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N THR N 315 " --> pdb=" O VAL N 311 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N GLU N 316 " --> pdb=" O LYS N 312 " (cutoff:3.500A) Processing helix chain 'N' and resid 316 through 328 removed outlier: 3.809A pdb=" N ASP N 324 " --> pdb=" O ALA N 320 " (cutoff:3.500A) Processing helix chain 'N' and resid 344 through 349 removed outlier: 3.724A pdb=" N ALA N 349 " --> pdb=" O ALA N 345 " (cutoff:3.500A) Processing helix chain 'Q' and resid 51 through 59 Processing helix chain 'Q' and resid 63 through 74 Processing helix chain 'Q' and resid 90 through 100 removed outlier: 3.572A pdb=" N SER Q 96 " --> pdb=" O GLU Q 92 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLY Q 100 " --> pdb=" O SER Q 96 " (cutoff:3.500A) Processing helix chain 'Q' and resid 109 through 117 Processing helix chain 'Q' and resid 136 through 151 removed outlier: 3.905A pdb=" N GLU Q 148 " --> pdb=" O ASP Q 144 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N LYS Q 149 " --> pdb=" O GLY Q 145 " (cutoff:3.500A) Processing helix chain 'Q' and resid 162 through 171 removed outlier: 3.556A pdb=" N TYR Q 169 " --> pdb=" O ALA Q 165 " (cutoff:3.500A) Processing helix chain 'Q' and resid 201 through 215 removed outlier: 3.552A pdb=" N ALA Q 205 " --> pdb=" O SER Q 201 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ALA Q 213 " --> pdb=" O ALA Q 209 " (cutoff:3.500A) Processing helix chain 'Q' and resid 247 through 253 Processing helix chain 'Q' and resid 280 through 289 removed outlier: 3.631A pdb=" N VAL Q 284 " --> pdb=" O PHE Q 280 " (cutoff:3.500A) Processing helix chain 'Q' and resid 298 through 303 removed outlier: 4.014A pdb=" N VAL Q 302 " --> pdb=" O LYS Q 299 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ASP Q 303 " --> pdb=" O TRP Q 300 " (cutoff:3.500A) Processing helix chain 'Q' and resid 307 through 316 removed outlier: 4.135A pdb=" N VAL Q 311 " --> pdb=" O THR Q 307 " (cutoff:3.500A) removed outlier: 4.276A pdb=" N LYS Q 312 " --> pdb=" O LYS Q 308 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL Q 314 " --> pdb=" O TYR Q 310 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N THR Q 315 " --> pdb=" O VAL Q 311 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N GLU Q 316 " --> pdb=" O LYS Q 312 " (cutoff:3.500A) Processing helix chain 'Q' and resid 316 through 328 removed outlier: 3.809A pdb=" N ASP Q 324 " --> pdb=" O ALA Q 320 " (cutoff:3.500A) Processing helix chain 'Q' and resid 344 through 349 removed outlier: 3.725A pdb=" N ALA Q 349 " --> pdb=" O ALA Q 345 " (cutoff:3.500A) Processing helix chain 'R' and resid 51 through 59 Processing helix chain 'R' and resid 63 through 74 Processing helix chain 'R' and resid 90 through 100 removed outlier: 3.572A pdb=" N SER R 96 " --> pdb=" O GLU R 92 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLY R 100 " --> pdb=" O SER R 96 " (cutoff:3.500A) Processing helix chain 'R' and resid 109 through 117 Processing helix chain 'R' and resid 136 through 151 removed outlier: 3.905A pdb=" N GLU R 148 " --> pdb=" O ASP R 144 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N LYS R 149 " --> pdb=" O GLY R 145 " (cutoff:3.500A) Processing helix chain 'R' and resid 162 through 171 removed outlier: 3.556A pdb=" N TYR R 169 " --> pdb=" O ALA R 165 " (cutoff:3.500A) Processing helix chain 'R' and resid 201 through 215 removed outlier: 3.552A pdb=" N ALA R 205 " --> pdb=" O SER R 201 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ALA R 213 " --> pdb=" O ALA R 209 " (cutoff:3.500A) Processing helix chain 'R' and resid 247 through 253 Processing helix chain 'R' and resid 280 through 289 removed outlier: 3.632A pdb=" N VAL R 284 " --> pdb=" O PHE R 280 " (cutoff:3.500A) Processing helix chain 'R' and resid 298 through 303 removed outlier: 4.014A pdb=" N VAL R 302 " --> pdb=" O LYS R 299 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ASP R 303 " --> pdb=" O TRP R 300 " (cutoff:3.500A) Processing helix chain 'R' and resid 307 through 316 removed outlier: 4.134A pdb=" N VAL R 311 " --> pdb=" O THR R 307 " (cutoff:3.500A) removed outlier: 4.276A pdb=" N LYS R 312 " --> pdb=" O LYS R 308 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL R 314 " --> pdb=" O TYR R 310 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N THR R 315 " --> pdb=" O VAL R 311 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N GLU R 316 " --> pdb=" O LYS R 312 " (cutoff:3.500A) Processing helix chain 'R' and resid 316 through 328 removed outlier: 3.809A pdb=" N ASP R 324 " --> pdb=" O ALA R 320 " (cutoff:3.500A) Processing helix chain 'R' and resid 344 through 349 removed outlier: 3.724A pdb=" N ALA R 349 " --> pdb=" O ALA R 345 " (cutoff:3.500A) Processing helix chain 'O' and resid 51 through 59 Processing helix chain 'O' and resid 63 through 74 Processing helix chain 'O' and resid 90 through 100 removed outlier: 3.572A pdb=" N SER O 96 " --> pdb=" O GLU O 92 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLY O 100 " --> pdb=" O SER O 96 " (cutoff:3.500A) Processing helix chain 'O' and resid 109 through 117 Processing helix chain 'O' and resid 136 through 151 removed outlier: 3.905A pdb=" N GLU O 148 " --> pdb=" O ASP O 144 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N LYS O 149 " --> pdb=" O GLY O 145 " (cutoff:3.500A) Processing helix chain 'O' and resid 162 through 171 removed outlier: 3.556A pdb=" N TYR O 169 " --> pdb=" O ALA O 165 " (cutoff:3.500A) Processing helix chain 'O' and resid 201 through 215 removed outlier: 3.551A pdb=" N ALA O 205 " --> pdb=" O SER O 201 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ALA O 213 " --> pdb=" O ALA O 209 " (cutoff:3.500A) Processing helix chain 'O' and resid 247 through 253 Processing helix chain 'O' and resid 280 through 289 removed outlier: 3.631A pdb=" N VAL O 284 " --> pdb=" O PHE O 280 " (cutoff:3.500A) Processing helix chain 'O' and resid 298 through 303 removed outlier: 4.013A pdb=" N VAL O 302 " --> pdb=" O LYS O 299 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ASP O 303 " --> pdb=" O TRP O 300 " (cutoff:3.500A) Processing helix chain 'O' and resid 307 through 316 removed outlier: 4.134A pdb=" N VAL O 311 " --> pdb=" O THR O 307 " (cutoff:3.500A) removed outlier: 4.276A pdb=" N LYS O 312 " --> pdb=" O LYS O 308 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL O 314 " --> pdb=" O TYR O 310 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N THR O 315 " --> pdb=" O VAL O 311 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N GLU O 316 " --> pdb=" O LYS O 312 " (cutoff:3.500A) Processing helix chain 'O' and resid 316 through 328 removed outlier: 3.809A pdb=" N ASP O 324 " --> pdb=" O ALA O 320 " (cutoff:3.500A) Processing helix chain 'O' and resid 344 through 349 removed outlier: 3.725A pdb=" N ALA O 349 " --> pdb=" O ALA O 345 " (cutoff:3.500A) Processing helix chain 'P' and resid 51 through 59 Processing helix chain 'P' and resid 63 through 74 Processing helix chain 'P' and resid 90 through 100 removed outlier: 3.572A pdb=" N SER P 96 " --> pdb=" O GLU P 92 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N GLY P 100 " --> pdb=" O SER P 96 " (cutoff:3.500A) Processing helix chain 'P' and resid 109 through 117 Processing helix chain 'P' and resid 136 through 151 removed outlier: 3.905A pdb=" N GLU P 148 " --> pdb=" O ASP P 144 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N LYS P 149 " --> pdb=" O GLY P 145 " (cutoff:3.500A) Processing helix chain 'P' and resid 162 through 171 removed outlier: 3.555A pdb=" N TYR P 169 " --> pdb=" O ALA P 165 " (cutoff:3.500A) Processing helix chain 'P' and resid 201 through 215 removed outlier: 3.551A pdb=" N ALA P 205 " --> pdb=" O SER P 201 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N ALA P 213 " --> pdb=" O ALA P 209 " (cutoff:3.500A) Processing helix chain 'P' and resid 247 through 253 Processing helix chain 'P' and resid 280 through 289 removed outlier: 3.631A pdb=" N VAL P 284 " --> pdb=" O PHE P 280 " (cutoff:3.500A) Processing helix chain 'P' and resid 298 through 303 removed outlier: 4.014A pdb=" N VAL P 302 " --> pdb=" O LYS P 299 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ASP P 303 " --> pdb=" O TRP P 300 " (cutoff:3.500A) Processing helix chain 'P' and resid 307 through 316 removed outlier: 4.134A pdb=" N VAL P 311 " --> pdb=" O THR P 307 " (cutoff:3.500A) removed outlier: 4.276A pdb=" N LYS P 312 " --> pdb=" O LYS P 308 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL P 314 " --> pdb=" O TYR P 310 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N THR P 315 " --> pdb=" O VAL P 311 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N GLU P 316 " --> pdb=" O LYS P 312 " (cutoff:3.500A) Processing helix chain 'P' and resid 316 through 328 removed outlier: 3.809A pdb=" N ASP P 324 " --> pdb=" O ALA P 320 " (cutoff:3.500A) Processing helix chain 'P' and resid 344 through 349 removed outlier: 3.724A pdb=" N ALA P 349 " --> pdb=" O ALA P 345 " (cutoff:3.500A) Processing helix chain 'g' and resid 3 through 18 removed outlier: 5.156A pdb=" N GLN g 8 " --> pdb=" O LEU g 4 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ALA g 9 " --> pdb=" O GLU g 5 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N ARG g 12 " --> pdb=" O GLN g 8 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N TYR g 13 " --> pdb=" O ALA g 9 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N LEU g 14 " --> pdb=" O GLY g 10 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ARG g 16 " --> pdb=" O ARG g 12 " (cutoff:3.500A) Processing helix chain 'g' and resid 25 through 44 removed outlier: 4.284A pdb=" N VAL g 29 " --> pdb=" O LEU g 25 " (cutoff:3.500A) removed outlier: 4.555A pdb=" N ALA g 30 " --> pdb=" O ASP g 26 " (cutoff:3.500A) Proline residue: g 31 - end of helix removed outlier: 3.959A pdb=" N SER g 37 " --> pdb=" O ASN g 33 " (cutoff:3.500A) removed outlier: 4.828A pdb=" N GLU g 38 " --> pdb=" O GLY g 34 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N GLY g 41 " --> pdb=" O SER g 37 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N ALA g 42 " --> pdb=" O GLU g 38 " (cutoff:3.500A) Processing helix chain 'g' and resid 45 through 48 removed outlier: 4.085A pdb=" N ASN g 48 " --> pdb=" O GLU g 45 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 45 through 48' Processing helix chain 'g' and resid 57 through 78 removed outlier: 3.537A pdb=" N GLY g 66 " --> pdb=" O ARG g 62 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N GLY g 72 " --> pdb=" O GLY g 68 " (cutoff:3.500A) Processing helix chain 'g' and resid 79 through 81 No H-bonds generated for 'chain 'g' and resid 79 through 81' Processing helix chain 'g' and resid 82 through 90 removed outlier: 3.640A pdb=" N LEU g 89 " --> pdb=" O SER g 85 " (cutoff:3.500A) Processing helix chain 'g' and resid 91 through 113 removed outlier: 4.083A pdb=" N ASP g 96 " --> pdb=" O ASP g 92 " (cutoff:3.500A) removed outlier: 5.103A pdb=" N ALA g 97 " --> pdb=" O GLU g 93 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N LEU g 98 " --> pdb=" O ARG g 94 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N LYS g 99 " --> pdb=" O LEU g 95 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N ASN g 103 " --> pdb=" O LYS g 99 " (cutoff:3.500A) Processing helix chain 'g' and resid 226 through 232 Processing helix chain 'l' and resid 3 through 18 removed outlier: 5.157A pdb=" N GLN l 8 " --> pdb=" O LEU l 4 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ALA l 9 " --> pdb=" O GLU l 5 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N ARG l 12 " --> pdb=" O GLN l 8 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N TYR l 13 " --> pdb=" O ALA l 9 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N LEU l 14 " --> pdb=" O GLY l 10 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N ARG l 16 " --> pdb=" O ARG l 12 " (cutoff:3.500A) Processing helix chain 'l' and resid 25 through 44 removed outlier: 4.284A pdb=" N VAL l 29 " --> pdb=" O LEU l 25 " (cutoff:3.500A) removed outlier: 4.555A pdb=" N ALA l 30 " --> pdb=" O ASP l 26 " (cutoff:3.500A) Proline residue: l 31 - end of helix removed outlier: 3.958A pdb=" N SER l 37 " --> pdb=" O ASN l 33 " (cutoff:3.500A) removed outlier: 4.828A pdb=" N GLU l 38 " --> pdb=" O GLY l 34 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N GLY l 41 " --> pdb=" O SER l 37 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N ALA l 42 " --> pdb=" O GLU l 38 " (cutoff:3.500A) Processing helix chain 'l' and resid 45 through 48 removed outlier: 4.084A pdb=" N ASN l 48 " --> pdb=" O GLU l 45 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 45 through 48' Processing helix chain 'l' and resid 57 through 78 removed outlier: 3.537A pdb=" N GLY l 66 " --> pdb=" O ARG l 62 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N GLY l 72 " --> pdb=" O GLY l 68 " (cutoff:3.500A) Processing helix chain 'l' and resid 79 through 81 No H-bonds generated for 'chain 'l' and resid 79 through 81' Processing helix chain 'l' and resid 82 through 90 removed outlier: 3.639A pdb=" N LEU l 89 " --> pdb=" O SER l 85 " (cutoff:3.500A) Processing helix chain 'l' and resid 91 through 113 removed outlier: 4.082A pdb=" N ASP l 96 " --> pdb=" O ASP l 92 " (cutoff:3.500A) removed outlier: 5.103A pdb=" N ALA l 97 " --> pdb=" O GLU l 93 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N LEU l 98 " --> pdb=" O ARG l 94 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N LYS l 99 " --> pdb=" O LEU l 95 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N ASN l 103 " --> pdb=" O LYS l 99 " (cutoff:3.500A) Processing helix chain 'l' and resid 226 through 232 Processing helix chain 'k' and resid 3 through 18 removed outlier: 5.157A pdb=" N GLN k 8 " --> pdb=" O LEU k 4 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ALA k 9 " --> pdb=" O GLU k 5 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N ARG k 12 " --> pdb=" O GLN k 8 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N TYR k 13 " --> pdb=" O ALA k 9 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N LEU k 14 " --> pdb=" O GLY k 10 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ARG k 16 " --> pdb=" O ARG k 12 " (cutoff:3.500A) Processing helix chain 'k' and resid 25 through 44 removed outlier: 4.284A pdb=" N VAL k 29 " --> pdb=" O LEU k 25 " (cutoff:3.500A) removed outlier: 4.554A pdb=" N ALA k 30 " --> pdb=" O ASP k 26 " (cutoff:3.500A) Proline residue: k 31 - end of helix removed outlier: 3.960A pdb=" N SER k 37 " --> pdb=" O ASN k 33 " (cutoff:3.500A) removed outlier: 4.828A pdb=" N GLU k 38 " --> pdb=" O GLY k 34 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N GLY k 41 " --> pdb=" O SER k 37 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N ALA k 42 " --> pdb=" O GLU k 38 " (cutoff:3.500A) Processing helix chain 'k' and resid 45 through 48 removed outlier: 4.084A pdb=" N ASN k 48 " --> pdb=" O GLU k 45 " (cutoff:3.500A) No H-bonds generated for 'chain 'k' and resid 45 through 48' Processing helix chain 'k' and resid 57 through 78 removed outlier: 3.536A pdb=" N GLY k 66 " --> pdb=" O ARG k 62 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N GLY k 72 " --> pdb=" O GLY k 68 " (cutoff:3.500A) Processing helix chain 'k' and resid 79 through 81 No H-bonds generated for 'chain 'k' and resid 79 through 81' Processing helix chain 'k' and resid 82 through 90 removed outlier: 3.640A pdb=" N LEU k 89 " --> pdb=" O SER k 85 " (cutoff:3.500A) Processing helix chain 'k' and resid 91 through 113 removed outlier: 4.083A pdb=" N ASP k 96 " --> pdb=" O ASP k 92 " (cutoff:3.500A) removed outlier: 5.103A pdb=" N ALA k 97 " --> pdb=" O GLU k 93 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N LEU k 98 " --> pdb=" O ARG k 94 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N LYS k 99 " --> pdb=" O LEU k 95 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N ASN k 103 " --> pdb=" O LYS k 99 " (cutoff:3.500A) Processing helix chain 'k' and resid 226 through 232 Processing helix chain 'j' and resid 3 through 18 removed outlier: 5.156A pdb=" N GLN j 8 " --> pdb=" O LEU j 4 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ALA j 9 " --> pdb=" O GLU j 5 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N ARG j 12 " --> pdb=" O GLN j 8 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N TYR j 13 " --> pdb=" O ALA j 9 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N LEU j 14 " --> pdb=" O GLY j 10 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N ARG j 16 " --> pdb=" O ARG j 12 " (cutoff:3.500A) Processing helix chain 'j' and resid 25 through 44 removed outlier: 4.284A pdb=" N VAL j 29 " --> pdb=" O LEU j 25 " (cutoff:3.500A) removed outlier: 4.554A pdb=" N ALA j 30 " --> pdb=" O ASP j 26 " (cutoff:3.500A) Proline residue: j 31 - end of helix removed outlier: 3.958A pdb=" N SER j 37 " --> pdb=" O ASN j 33 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N GLU j 38 " --> pdb=" O GLY j 34 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N GLY j 41 " --> pdb=" O SER j 37 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N ALA j 42 " --> pdb=" O GLU j 38 " (cutoff:3.500A) Processing helix chain 'j' and resid 45 through 48 removed outlier: 4.085A pdb=" N ASN j 48 " --> pdb=" O GLU j 45 " (cutoff:3.500A) No H-bonds generated for 'chain 'j' and resid 45 through 48' Processing helix chain 'j' and resid 57 through 78 removed outlier: 3.536A pdb=" N GLY j 66 " --> pdb=" O ARG j 62 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N GLY j 72 " --> pdb=" O GLY j 68 " (cutoff:3.500A) Processing helix chain 'j' and resid 79 through 81 No H-bonds generated for 'chain 'j' and resid 79 through 81' Processing helix chain 'j' and resid 82 through 90 removed outlier: 3.640A pdb=" N LEU j 89 " --> pdb=" O SER j 85 " (cutoff:3.500A) Processing helix chain 'j' and resid 91 through 113 removed outlier: 4.083A pdb=" N ASP j 96 " --> pdb=" O ASP j 92 " (cutoff:3.500A) removed outlier: 5.104A pdb=" N ALA j 97 " --> pdb=" O GLU j 93 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N LEU j 98 " --> pdb=" O ARG j 94 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N LYS j 99 " --> pdb=" O LEU j 95 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N ASN j 103 " --> pdb=" O LYS j 99 " (cutoff:3.500A) Processing helix chain 'j' and resid 226 through 232 Processing helix chain 'i' and resid 3 through 18 removed outlier: 5.156A pdb=" N GLN i 8 " --> pdb=" O LEU i 4 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ALA i 9 " --> pdb=" O GLU i 5 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N ARG i 12 " --> pdb=" O GLN i 8 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N TYR i 13 " --> pdb=" O ALA i 9 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N LEU i 14 " --> pdb=" O GLY i 10 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N ARG i 16 " --> pdb=" O ARG i 12 " (cutoff:3.500A) Processing helix chain 'i' and resid 25 through 44 removed outlier: 4.284A pdb=" N VAL i 29 " --> pdb=" O LEU i 25 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N ALA i 30 " --> pdb=" O ASP i 26 " (cutoff:3.500A) Proline residue: i 31 - end of helix removed outlier: 3.959A pdb=" N SER i 37 " --> pdb=" O ASN i 33 " (cutoff:3.500A) removed outlier: 4.828A pdb=" N GLU i 38 " --> pdb=" O GLY i 34 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N GLY i 41 " --> pdb=" O SER i 37 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N ALA i 42 " --> pdb=" O GLU i 38 " (cutoff:3.500A) Processing helix chain 'i' and resid 45 through 48 removed outlier: 4.084A pdb=" N ASN i 48 " --> pdb=" O GLU i 45 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 45 through 48' Processing helix chain 'i' and resid 57 through 78 removed outlier: 3.537A pdb=" N GLY i 66 " --> pdb=" O ARG i 62 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N GLY i 72 " --> pdb=" O GLY i 68 " (cutoff:3.500A) Processing helix chain 'i' and resid 79 through 81 No H-bonds generated for 'chain 'i' and resid 79 through 81' Processing helix chain 'i' and resid 82 through 90 removed outlier: 3.639A pdb=" N LEU i 89 " --> pdb=" O SER i 85 " (cutoff:3.500A) Processing helix chain 'i' and resid 91 through 113 removed outlier: 4.083A pdb=" N ASP i 96 " --> pdb=" O ASP i 92 " (cutoff:3.500A) removed outlier: 5.103A pdb=" N ALA i 97 " --> pdb=" O GLU i 93 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N LEU i 98 " --> pdb=" O ARG i 94 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N LYS i 99 " --> pdb=" O LEU i 95 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N ASN i 103 " --> pdb=" O LYS i 99 " (cutoff:3.500A) Processing helix chain 'i' and resid 226 through 232 Processing helix chain 's' and resid 4 through 8 removed outlier: 3.827A pdb=" N GLN s 7 " --> pdb=" O ASP s 4 " (cutoff:3.500A) removed outlier: 3.575A 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: 4.246A pdb=" N GLU s 25 " --> pdb=" O THR s 21 " (cutoff:3.500A) removed outlier: 5.134A pdb=" N GLU s 32 " --> pdb=" O GLY s 28 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ALA s 33 " --> pdb=" O ASP s 29 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ALA s 35 " --> pdb=" O ARG s 31 " (cutoff:3.500A) Processing helix chain 's' and resid 45 through 51 removed outlier: 3.657A pdb=" N LYS s 49 " --> pdb=" O ASP s 45 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N LEU s 50 " --> pdb=" O PRO s 46 " (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: 3.565A pdb=" N ILE s 85 " --> pdb=" O ASP s 81 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLY s 88 " --> pdb=" O GLN s 84 " (cutoff:3.500A) Processing helix chain 's' and resid 113 through 123 removed outlier: 3.558A pdb=" N ARG s 118 " --> pdb=" O ASP s 114 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ASN s 119 " --> pdb=" O LYS s 115 " (cutoff:3.500A) 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: 4.084A pdb=" N ILE s 138 " --> pdb=" O ARG s 134 " (cutoff:3.500A) Processing helix chain 's' and resid 139 through 142 removed outlier: 3.809A 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 184 removed outlier: 3.961A pdb=" N GLN s 180 " --> pdb=" O GLU s 176 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ALA s 181 " --> pdb=" O ALA s 177 " (cutoff:3.500A) Processing helix chain 's' and resid 219 through 222 Processing helix chain 's' and resid 223 through 240 Processing helix chain 's' and resid 252 through 257 Processing helix chain 'A' and resid 51 through 59 Processing helix chain 'A' and resid 63 through 74 removed outlier: 4.123A pdb=" N ALA A 71 " --> pdb=" O LEU A 67 " (cutoff:3.500A) removed outlier: 4.721A pdb=" N ILE A 72 " --> pdb=" O ALA A 68 " (cutoff:3.500A) Processing helix chain 'A' and resid 90 through 100 removed outlier: 3.547A pdb=" N ILE A 99 " --> pdb=" O ALA A 95 " (cutoff:3.500A) Processing helix chain 'A' and resid 109 through 117 removed outlier: 3.601A pdb=" N ALA A 113 " --> pdb=" O GLY A 110 " (cutoff:3.500A) Processing helix chain 'A' and resid 132 through 135 removed outlier: 3.619A pdb=" N ALA A 135 " --> pdb=" O GLY A 132 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 132 through 135' Processing helix chain 'A' and resid 136 through 149 removed outlier: 3.600A pdb=" N ALA A 147 " --> pdb=" O MET A 143 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N GLU A 148 " --> pdb=" O ASP A 144 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N LYS A 149 " --> pdb=" O GLY A 145 " (cutoff:3.500A) Processing helix chain 'A' and resid 163 through 171 removed outlier: 3.789A pdb=" N TYR A 169 " --> pdb=" O ALA A 165 " (cutoff:3.500A) Processing helix chain 'A' and resid 200 through 212 removed outlier: 3.878A pdb=" N ALA A 204 " --> pdb=" O ALA A 200 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ASP A 212 " --> pdb=" O PHE A 208 " (cutoff:3.500A) Processing helix chain 'A' and resid 245 through 252 removed outlier: 3.503A pdb=" N LEU A 250 " --> pdb=" O ARG A 246 " (cutoff:3.500A) Processing helix chain 'A' and resid 280 through 290 removed outlier: 3.699A pdb=" N VAL A 284 " --> pdb=" O PHE A 280 " (cutoff:3.500A) Processing helix chain 'A' and resid 291 through 296 Processing helix chain 'A' and resid 309 through 328 removed outlier: 3.653A pdb=" N VAL A 314 " --> pdb=" O TYR A 310 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N GLY A 317 " --> pdb=" O ASP A 313 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ARG A 319 " --> pdb=" O THR A 315 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ALA A 320 " --> pdb=" O GLU A 316 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N ASP A 324 " --> pdb=" O ALA A 320 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N LEU A 325 " --> pdb=" O PHE A 321 " (cutoff:3.500A) Processing helix chain 'A' and resid 344 through 349 removed outlier: 3.670A pdb=" N ALA A 349 " --> pdb=" O ALA A 345 " (cutoff:3.500A) Processing helix chain 'A' and resid 376 through 380 removed outlier: 3.883A pdb=" N LEU A 379 " --> pdb=" O ASP A 376 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N THR A 380 " --> pdb=" O GLN A 377 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 376 through 380' Processing helix chain 'G' and resid 159 through 166 removed outlier: 3.706A pdb=" N ASN G 164 " --> pdb=" O ALA G 160 " (cutoff:3.500A) Processing helix chain 'B' and resid 51 through 59 Processing helix chain 'B' and resid 63 through 74 removed outlier: 4.123A pdb=" N ALA B 71 " --> pdb=" O LEU B 67 " (cutoff:3.500A) removed outlier: 4.721A pdb=" N ILE B 72 " --> pdb=" O ALA B 68 " (cutoff:3.500A) Processing helix chain 'B' and resid 90 through 100 removed outlier: 3.547A pdb=" N ILE B 99 " --> pdb=" O ALA B 95 " (cutoff:3.500A) Processing helix chain 'B' and resid 109 through 117 removed outlier: 3.601A pdb=" N ALA B 113 " --> pdb=" O GLY B 110 " (cutoff:3.500A) Processing helix chain 'B' and resid 132 through 135 removed outlier: 3.620A pdb=" N ALA B 135 " --> pdb=" O GLY B 132 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 132 through 135' Processing helix chain 'B' and resid 136 through 149 removed outlier: 3.600A pdb=" N ALA B 147 " --> pdb=" O MET B 143 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N GLU B 148 " --> pdb=" O ASP B 144 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N LYS B 149 " --> pdb=" O GLY B 145 " (cutoff:3.500A) Processing helix chain 'B' and resid 163 through 171 removed outlier: 3.788A pdb=" N TYR B 169 " --> pdb=" O ALA B 165 " (cutoff:3.500A) Processing helix chain 'B' and resid 200 through 212 removed outlier: 3.878A pdb=" N ALA B 204 " --> pdb=" O ALA B 200 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ASP B 212 " --> pdb=" O PHE B 208 " (cutoff:3.500A) Processing helix chain 'B' and resid 245 through 252 removed outlier: 3.503A pdb=" N LEU B 250 " --> pdb=" O ARG B 246 " (cutoff:3.500A) Processing helix chain 'B' and resid 280 through 290 removed outlier: 3.699A pdb=" N VAL B 284 " --> pdb=" O PHE B 280 " (cutoff:3.500A) Processing helix chain 'B' and resid 291 through 296 Processing helix chain 'B' and resid 309 through 328 removed outlier: 3.652A pdb=" N VAL B 314 " --> pdb=" O TYR B 310 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N GLY B 317 " --> pdb=" O ASP B 313 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ARG B 319 " --> pdb=" O THR B 315 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ALA B 320 " --> pdb=" O GLU B 316 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N ASP B 324 " --> pdb=" O ALA B 320 " (cutoff:3.500A) removed outlier: 5.017A pdb=" N LEU B 325 " --> pdb=" O PHE B 321 " (cutoff:3.500A) Processing helix chain 'B' and resid 344 through 349 removed outlier: 3.669A pdb=" N ALA B 349 " --> pdb=" O ALA B 345 " (cutoff:3.500A) Processing helix chain 'B' and resid 376 through 380 removed outlier: 3.883A pdb=" N LEU B 379 " --> pdb=" O ASP B 376 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N THR B 380 " --> pdb=" O GLN B 377 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 376 through 380' Processing helix chain 'E' and resid 51 through 59 Processing helix chain 'E' and resid 63 through 74 removed outlier: 4.124A pdb=" N ALA E 71 " --> pdb=" O LEU E 67 " (cutoff:3.500A) removed outlier: 4.721A pdb=" N ILE E 72 " --> pdb=" O ALA E 68 " (cutoff:3.500A) Processing helix chain 'E' and resid 90 through 100 removed outlier: 3.547A pdb=" N ILE E 99 " --> pdb=" O ALA E 95 " (cutoff:3.500A) Processing helix chain 'E' and resid 109 through 117 removed outlier: 3.601A pdb=" N ALA E 113 " --> pdb=" O GLY E 110 " (cutoff:3.500A) Processing helix chain 'E' and resid 132 through 135 removed outlier: 3.620A pdb=" N ALA E 135 " --> pdb=" O GLY E 132 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 132 through 135' Processing helix chain 'E' and resid 136 through 149 removed outlier: 3.600A pdb=" N ALA E 147 " --> pdb=" O MET E 143 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N GLU E 148 " --> pdb=" O ASP E 144 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N LYS E 149 " --> pdb=" O GLY E 145 " (cutoff:3.500A) Processing helix chain 'E' and resid 163 through 171 removed outlier: 3.788A pdb=" N TYR E 169 " --> pdb=" O ALA E 165 " (cutoff:3.500A) Processing helix chain 'E' and resid 200 through 212 removed outlier: 3.878A pdb=" N ALA E 204 " --> pdb=" O ALA E 200 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ASP E 212 " --> pdb=" O PHE E 208 " (cutoff:3.500A) Processing helix chain 'E' and resid 245 through 252 removed outlier: 3.502A pdb=" N LEU E 250 " --> pdb=" O ARG E 246 " (cutoff:3.500A) Processing helix chain 'E' and resid 280 through 290 removed outlier: 3.699A pdb=" N VAL E 284 " --> pdb=" O PHE E 280 " (cutoff:3.500A) Processing helix chain 'E' and resid 291 through 296 Processing helix chain 'E' and resid 309 through 328 removed outlier: 3.652A pdb=" N VAL E 314 " --> pdb=" O TYR E 310 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N GLY E 317 " --> pdb=" O ASP E 313 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ARG E 319 " --> pdb=" O THR E 315 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ALA E 320 " --> pdb=" O GLU E 316 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N ASP E 324 " --> pdb=" O ALA E 320 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N LEU E 325 " --> pdb=" O PHE E 321 " (cutoff:3.500A) Processing helix chain 'E' and resid 344 through 349 removed outlier: 3.670A pdb=" N ALA E 349 " --> pdb=" O ALA E 345 " (cutoff:3.500A) Processing helix chain 'E' and resid 376 through 380 removed outlier: 3.883A pdb=" N LEU E 379 " --> pdb=" O ASP E 376 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N THR E 380 " --> pdb=" O GLN E 377 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 376 through 380' Processing helix chain 'F' and resid 51 through 59 Processing helix chain 'F' and resid 63 through 74 removed outlier: 4.125A pdb=" N ALA F 71 " --> pdb=" O LEU F 67 " (cutoff:3.500A) removed outlier: 4.721A pdb=" N ILE F 72 " --> pdb=" O ALA F 68 " (cutoff:3.500A) Processing helix chain 'F' and resid 90 through 100 removed outlier: 3.548A pdb=" N ILE F 99 " --> pdb=" O ALA F 95 " (cutoff:3.500A) Processing helix chain 'F' and resid 109 through 117 removed outlier: 3.601A pdb=" N ALA F 113 " --> pdb=" O GLY F 110 " (cutoff:3.500A) Processing helix chain 'F' and resid 132 through 135 removed outlier: 3.620A pdb=" N ALA F 135 " --> pdb=" O GLY F 132 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 132 through 135' Processing helix chain 'F' and resid 136 through 149 removed outlier: 3.599A pdb=" N ALA F 147 " --> pdb=" O MET F 143 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N GLU F 148 " --> pdb=" O ASP F 144 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N LYS F 149 " --> pdb=" O GLY F 145 " (cutoff:3.500A) Processing helix chain 'F' and resid 163 through 171 removed outlier: 3.789A pdb=" N TYR F 169 " --> pdb=" O ALA F 165 " (cutoff:3.500A) Processing helix chain 'F' and resid 200 through 212 removed outlier: 3.878A pdb=" N ALA F 204 " --> pdb=" O ALA F 200 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ASP F 212 " --> pdb=" O PHE F 208 " (cutoff:3.500A) Processing helix chain 'F' and resid 245 through 252 removed outlier: 3.504A pdb=" N LEU F 250 " --> pdb=" O ARG F 246 " (cutoff:3.500A) Processing helix chain 'F' and resid 280 through 290 removed outlier: 3.699A pdb=" N VAL F 284 " --> pdb=" O PHE F 280 " (cutoff:3.500A) Processing helix chain 'F' and resid 291 through 296 Processing helix chain 'F' and resid 309 through 328 removed outlier: 3.653A pdb=" N VAL F 314 " --> pdb=" O TYR F 310 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLY F 317 " --> pdb=" O ASP F 313 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ARG F 319 " --> pdb=" O THR F 315 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ALA F 320 " --> pdb=" O GLU F 316 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N ASP F 324 " --> pdb=" O ALA F 320 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N LEU F 325 " --> pdb=" O PHE F 321 " (cutoff:3.500A) Processing helix chain 'F' and resid 344 through 349 removed outlier: 3.670A pdb=" N ALA F 349 " --> pdb=" O ALA F 345 " (cutoff:3.500A) Processing helix chain 'F' and resid 376 through 380 removed outlier: 3.884A pdb=" N LEU F 379 " --> pdb=" O ASP F 376 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N THR F 380 " --> pdb=" O GLN F 377 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 376 through 380' Processing helix chain 'C' and resid 51 through 59 Processing helix chain 'C' and resid 63 through 74 removed outlier: 4.124A pdb=" N ALA C 71 " --> pdb=" O LEU C 67 " (cutoff:3.500A) removed outlier: 4.722A pdb=" N ILE C 72 " --> pdb=" O ALA C 68 " (cutoff:3.500A) Processing helix chain 'C' and resid 90 through 100 removed outlier: 3.548A pdb=" N ILE C 99 " --> pdb=" O ALA C 95 " (cutoff:3.500A) Processing helix chain 'C' and resid 109 through 117 removed outlier: 3.600A pdb=" N ALA C 113 " --> pdb=" O GLY C 110 " (cutoff:3.500A) Processing helix chain 'C' and resid 132 through 135 removed outlier: 3.619A pdb=" N ALA C 135 " --> pdb=" O GLY C 132 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 132 through 135' Processing helix chain 'C' and resid 136 through 149 removed outlier: 3.600A pdb=" N ALA C 147 " --> pdb=" O MET C 143 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N GLU C 148 " --> pdb=" O ASP C 144 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N LYS C 149 " --> pdb=" O GLY C 145 " (cutoff:3.500A) Processing helix chain 'C' and resid 163 through 171 removed outlier: 3.789A pdb=" N TYR C 169 " --> pdb=" O ALA C 165 " (cutoff:3.500A) Processing helix chain 'C' and resid 200 through 212 removed outlier: 3.878A pdb=" N ALA C 204 " --> pdb=" O ALA C 200 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ASP C 212 " --> pdb=" O PHE C 208 " (cutoff:3.500A) Processing helix chain 'C' and resid 245 through 252 removed outlier: 3.503A pdb=" N LEU C 250 " --> pdb=" O ARG C 246 " (cutoff:3.500A) Processing helix chain 'C' and resid 280 through 290 removed outlier: 3.698A pdb=" N VAL C 284 " --> pdb=" O PHE C 280 " (cutoff:3.500A) Processing helix chain 'C' and resid 291 through 296 Processing helix chain 'C' and resid 309 through 328 removed outlier: 3.652A pdb=" N VAL C 314 " --> pdb=" O TYR C 310 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N GLY C 317 " --> pdb=" O ASP C 313 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ARG C 319 " --> pdb=" O THR C 315 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ALA C 320 " --> pdb=" O GLU C 316 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N ASP C 324 " --> pdb=" O ALA C 320 " (cutoff:3.500A) removed outlier: 5.017A pdb=" N LEU C 325 " --> pdb=" O PHE C 321 " (cutoff:3.500A) Processing helix chain 'C' and resid 344 through 349 removed outlier: 3.670A pdb=" N ALA C 349 " --> pdb=" O ALA C 345 " (cutoff:3.500A) Processing helix chain 'C' and resid 376 through 380 removed outlier: 3.883A pdb=" N LEU C 379 " --> pdb=" O ASP C 376 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N THR C 380 " --> pdb=" O GLN C 377 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 376 through 380' Processing helix chain 'D' and resid 51 through 59 Processing helix chain 'D' and resid 63 through 74 removed outlier: 4.124A pdb=" N ALA D 71 " --> pdb=" O LEU D 67 " (cutoff:3.500A) removed outlier: 4.721A pdb=" N ILE D 72 " --> pdb=" O ALA D 68 " (cutoff:3.500A) Processing helix chain 'D' and resid 90 through 100 removed outlier: 3.547A pdb=" N ILE D 99 " --> pdb=" O ALA D 95 " (cutoff:3.500A) Processing helix chain 'D' and resid 109 through 117 removed outlier: 3.601A pdb=" N ALA D 113 " --> pdb=" O GLY D 110 " (cutoff:3.500A) Processing helix chain 'D' and resid 132 through 135 removed outlier: 3.619A pdb=" N ALA D 135 " --> pdb=" O GLY D 132 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 132 through 135' Processing helix chain 'D' and resid 136 through 149 removed outlier: 3.600A pdb=" N ALA D 147 " --> pdb=" O MET D 143 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N GLU D 148 " --> pdb=" O ASP D 144 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N LYS D 149 " --> pdb=" O GLY D 145 " (cutoff:3.500A) Processing helix chain 'D' and resid 163 through 171 removed outlier: 3.789A pdb=" N TYR D 169 " --> pdb=" O ALA D 165 " (cutoff:3.500A) Processing helix chain 'D' and resid 200 through 212 removed outlier: 3.877A pdb=" N ALA D 204 " --> pdb=" O ALA D 200 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ASP D 212 " --> pdb=" O PHE D 208 " (cutoff:3.500A) Processing helix chain 'D' and resid 245 through 252 removed outlier: 3.504A pdb=" N LEU D 250 " --> pdb=" O ARG D 246 " (cutoff:3.500A) Processing helix chain 'D' and resid 280 through 290 removed outlier: 3.698A pdb=" N VAL D 284 " --> pdb=" O PHE D 280 " (cutoff:3.500A) Processing helix chain 'D' and resid 291 through 296 Processing helix chain 'D' and resid 309 through 328 removed outlier: 3.652A pdb=" N VAL D 314 " --> pdb=" O TYR D 310 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLY D 317 " --> pdb=" O ASP D 313 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ARG D 319 " --> pdb=" O THR D 315 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ALA D 320 " --> pdb=" O GLU D 316 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N ASP D 324 " --> pdb=" O ALA D 320 " (cutoff:3.500A) removed outlier: 5.017A pdb=" N LEU D 325 " --> pdb=" O PHE D 321 " (cutoff:3.500A) Processing helix chain 'D' and resid 344 through 349 removed outlier: 3.670A pdb=" N ALA D 349 " --> pdb=" O ALA D 345 " (cutoff:3.500A) Processing helix chain 'D' and resid 376 through 380 removed outlier: 3.882A pdb=" N LEU D 379 " --> pdb=" O ASP D 376 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N THR D 380 " --> pdb=" O GLN D 377 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 376 through 380' Processing helix chain 'H' and resid 159 through 166 removed outlier: 3.706A pdb=" N ASN H 164 " --> pdb=" O ALA H 160 " (cutoff:3.500A) Processing helix chain 'K' and resid 159 through 166 removed outlier: 3.705A pdb=" N ASN K 164 " --> pdb=" O ALA K 160 " (cutoff:3.500A) Processing helix chain 'L' and resid 159 through 166 removed outlier: 3.706A pdb=" N ASN L 164 " --> pdb=" O ALA L 160 " (cutoff:3.500A) Processing helix chain 'I' and resid 159 through 166 removed outlier: 3.706A pdb=" N ASN I 164 " --> pdb=" O ALA I 160 " (cutoff:3.500A) Processing helix chain 'J' and resid 159 through 166 removed outlier: 3.706A pdb=" N ASN J 164 " --> pdb=" O ALA J 160 " (cutoff:3.500A) Processing helix chain 't' and resid 4 through 8 removed outlier: 3.828A pdb=" N GLN t 7 " --> pdb=" O ASP t 4 " (cutoff:3.500A) removed outlier: 3.575A 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: 4.246A pdb=" N GLU t 25 " --> pdb=" O THR t 21 " (cutoff:3.500A) removed outlier: 5.134A pdb=" N GLU t 32 " --> pdb=" O GLY t 28 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ALA t 33 " --> pdb=" O ASP t 29 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ALA t 35 " --> pdb=" O ARG t 31 " (cutoff:3.500A) Processing helix chain 't' and resid 45 through 51 removed outlier: 3.657A pdb=" N LYS t 49 " --> pdb=" O ASP t 45 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N LEU t 50 " --> pdb=" O PRO t 46 " (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: 3.564A pdb=" N ILE t 85 " --> pdb=" O ASP t 81 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLY t 88 " --> pdb=" O GLN t 84 " (cutoff:3.500A) Processing helix chain 't' and resid 113 through 123 removed outlier: 3.558A pdb=" N ARG t 118 " --> pdb=" O ASP t 114 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ASN t 119 " --> pdb=" O LYS t 115 " (cutoff:3.500A) 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: 4.083A pdb=" N ILE t 138 " --> pdb=" O ARG t 134 " (cutoff:3.500A) Processing helix chain 't' and resid 139 through 142 removed outlier: 3.810A 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 184 removed outlier: 3.961A pdb=" N GLN t 180 " --> pdb=" O GLU t 176 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N ALA t 181 " --> pdb=" O ALA t 177 " (cutoff:3.500A) Processing helix chain 't' and resid 219 through 222 Processing helix chain 't' and resid 223 through 240 Processing helix chain 't' and resid 252 through 257 Processing helix chain 'w' and resid 4 through 8 removed outlier: 3.827A pdb=" N GLN w 7 " --> pdb=" O ASP w 4 " (cutoff:3.500A) removed outlier: 3.575A 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: 4.246A pdb=" N GLU w 25 " --> pdb=" O THR w 21 " (cutoff:3.500A) removed outlier: 5.134A pdb=" N GLU w 32 " --> pdb=" O GLY w 28 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ALA w 33 " --> pdb=" O ASP w 29 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ALA w 35 " --> pdb=" O ARG w 31 " (cutoff:3.500A) Processing helix chain 'w' and resid 45 through 51 removed outlier: 3.657A pdb=" N LYS w 49 " --> pdb=" O ASP w 45 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N LEU w 50 " --> pdb=" O PRO w 46 " (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: 3.565A pdb=" N ILE w 85 " --> pdb=" O ASP w 81 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLY w 88 " --> pdb=" O GLN w 84 " (cutoff:3.500A) Processing helix chain 'w' and resid 113 through 123 removed outlier: 3.557A pdb=" N ARG w 118 " --> pdb=" O ASP w 114 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ASN w 119 " --> pdb=" O LYS w 115 " (cutoff:3.500A) 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: 4.085A pdb=" N ILE w 138 " --> pdb=" O ARG w 134 " (cutoff:3.500A) Processing helix chain 'w' and resid 139 through 142 removed outlier: 3.810A 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 184 removed outlier: 3.960A pdb=" N GLN w 180 " --> pdb=" O GLU w 176 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ALA w 181 " --> pdb=" O ALA w 177 " (cutoff:3.500A) Processing helix chain 'w' and resid 219 through 222 Processing helix chain 'w' and resid 223 through 240 Processing helix chain 'w' and resid 252 through 257 Processing helix chain 'x' and resid 4 through 8 removed outlier: 3.828A pdb=" N GLN x 7 " --> pdb=" O ASP x 4 " (cutoff:3.500A) removed outlier: 3.574A 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: 4.246A pdb=" N GLU x 25 " --> pdb=" O THR x 21 " (cutoff:3.500A) removed outlier: 5.134A pdb=" N GLU x 32 " --> pdb=" O GLY x 28 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N ALA x 33 " --> pdb=" O ASP x 29 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N ALA x 35 " --> pdb=" O ARG x 31 " (cutoff:3.500A) Processing helix chain 'x' and resid 45 through 51 removed outlier: 3.657A pdb=" N LYS x 49 " --> pdb=" O ASP x 45 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N LEU x 50 " --> pdb=" O PRO x 46 " (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: 3.565A pdb=" N ILE x 85 " --> pdb=" O ASP x 81 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLY x 88 " --> pdb=" O GLN x 84 " (cutoff:3.500A) Processing helix chain 'x' and resid 113 through 123 removed outlier: 3.557A pdb=" N ARG x 118 " --> pdb=" O ASP x 114 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ASN x 119 " --> pdb=" O LYS x 115 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLN x 122 " --> pdb=" O ARG x 118 " (cutoff:3.500A) Processing helix chain 'x' and resid 133 through 138 removed outlier: 4.085A pdb=" N ILE x 138 " --> pdb=" O ARG x 134 " (cutoff:3.500A) Processing helix chain 'x' and resid 139 through 142 removed outlier: 3.810A 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 184 removed outlier: 3.960A pdb=" N GLN x 180 " --> pdb=" O GLU x 176 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ALA x 181 " --> pdb=" O ALA x 177 " (cutoff:3.500A) Processing helix chain 'x' and resid 219 through 222 Processing helix chain 'x' and resid 223 through 240 Processing helix chain 'x' and resid 252 through 257 Processing helix chain 'u' and resid 4 through 8 removed outlier: 3.828A pdb=" N GLN u 7 " --> pdb=" O ASP u 4 " (cutoff:3.500A) removed outlier: 3.575A 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: 4.245A pdb=" N GLU u 25 " --> pdb=" O THR u 21 " (cutoff:3.500A) removed outlier: 5.134A pdb=" N GLU u 32 " --> pdb=" O GLY u 28 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ALA u 33 " --> pdb=" O ASP u 29 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ALA u 35 " --> pdb=" O ARG u 31 " (cutoff:3.500A) Processing helix chain 'u' and resid 45 through 51 removed outlier: 3.658A pdb=" N LYS u 49 " --> pdb=" O ASP u 45 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N LEU u 50 " --> pdb=" O PRO u 46 " (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: 3.565A pdb=" N ILE u 85 " --> pdb=" O ASP u 81 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLY u 88 " --> pdb=" O GLN u 84 " (cutoff:3.500A) Processing helix chain 'u' and resid 113 through 123 removed outlier: 3.557A pdb=" N ARG u 118 " --> pdb=" O ASP u 114 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N ASN u 119 " --> pdb=" O LYS u 115 " (cutoff:3.500A) 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: 4.085A pdb=" N ILE u 138 " --> pdb=" O ARG u 134 " (cutoff:3.500A) Processing helix chain 'u' and resid 139 through 142 removed outlier: 3.810A 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 184 removed outlier: 3.961A pdb=" N GLN u 180 " --> pdb=" O GLU u 176 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ALA u 181 " --> pdb=" O ALA u 177 " (cutoff:3.500A) Processing helix chain 'u' and resid 219 through 222 Processing helix chain 'u' and resid 223 through 240 Processing helix chain 'u' and resid 252 through 257 Processing helix chain 'v' and resid 4 through 8 removed outlier: 3.827A pdb=" N GLN v 7 " --> pdb=" O ASP v 4 " (cutoff:3.500A) removed outlier: 3.575A 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: 4.246A pdb=" N GLU v 25 " --> pdb=" O THR v 21 " (cutoff:3.500A) removed outlier: 5.134A pdb=" N GLU v 32 " --> pdb=" O GLY v 28 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N ALA v 33 " --> pdb=" O ASP v 29 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ALA v 35 " --> pdb=" O ARG v 31 " (cutoff:3.500A) Processing helix chain 'v' and resid 45 through 51 removed outlier: 3.657A pdb=" N LYS v 49 " --> pdb=" O ASP v 45 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N LEU v 50 " --> pdb=" O PRO v 46 " (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: 3.564A pdb=" N ILE v 85 " --> pdb=" O ASP v 81 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLY v 88 " --> pdb=" O GLN v 84 " (cutoff:3.500A) Processing helix chain 'v' and resid 113 through 123 removed outlier: 3.558A pdb=" N ARG v 118 " --> pdb=" O ASP v 114 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ASN v 119 " --> pdb=" O LYS v 115 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLN v 122 " --> pdb=" O ARG v 118 " (cutoff:3.500A) Processing helix chain 'v' and resid 133 through 138 removed outlier: 4.083A pdb=" N ILE v 138 " --> pdb=" O ARG v 134 " (cutoff:3.500A) Processing helix chain 'v' and resid 139 through 142 removed outlier: 3.809A 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 184 removed outlier: 3.961A pdb=" N GLN v 180 " --> pdb=" O GLU v 176 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ALA v 181 " --> pdb=" O ALA v 177 " (cutoff:3.500A) Processing helix chain 'v' and resid 219 through 222 Processing helix chain 'v' and resid 223 through 240 Processing helix chain 'v' and resid 252 through 257 Processing sheet with id=AA1, first strand: chain 'm' and resid 150 through 153 removed outlier: 3.703A pdb=" N ALA m 151 " --> pdb=" O SER m 164 " (cutoff:3.500A) removed outlier: 5.818A pdb=" N VAL m 161 " --> pdb=" O ARG m 197 " (cutoff:3.500A) removed outlier: 6.548A pdb=" N THR m 199 " --> pdb=" O VAL m 161 " (cutoff:3.500A) removed outlier: 5.784A pdb=" N ILE m 163 " --> pdb=" O THR m 199 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'm' and resid 207 through 208 Processing sheet with id=AA3, first strand: chain 'm' and resid 261 through 263 removed outlier: 4.300A pdb=" N ARG m 263 " --> pdb=" O TYR m 215 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ALA m 212 " --> pdb=" O ALA m 287 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'M' and resid 8 through 9 removed outlier: 7.413A pdb=" N THR M 8 " --> pdb=" O PHE N 370 " (cutoff:3.500A) removed outlier: 7.779A pdb=" N VAL N 372 " --> pdb=" O THR M 8 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N THR N 375 " --> pdb=" O GLY b 95 " (cutoff:3.500A) removed outlier: 7.122A pdb=" N ASP b 90 " --> pdb=" O VAL b 82 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N ARG b 80 " --> pdb=" O LEU b 92 " (cutoff:3.500A) removed outlier: 5.789A pdb=" N VAL b 96 " --> pdb=" O LEU b 76 " (cutoff:3.500A) removed outlier: 5.032A pdb=" N LEU b 76 " --> pdb=" O VAL b 96 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'M' and resid 46 through 49 removed outlier: 6.126A pdb=" N ILE M 27 " --> pdb=" O VAL M 81 " (cutoff:3.500A) removed outlier: 7.161A pdb=" N VAL M 83 " --> pdb=" O ILE M 27 " (cutoff:3.500A) removed outlier: 5.892A pdb=" N LEU M 29 " --> pdb=" O VAL M 83 " (cutoff:3.500A) removed outlier: 7.318A pdb=" N VAL M 85 " --> pdb=" O LEU M 29 " (cutoff:3.500A) removed outlier: 6.413A pdb=" N ASP M 31 " --> pdb=" O VAL M 85 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N CYS M 30 " --> pdb=" O VAL M 129 " (cutoff:3.500A) removed outlier: 6.307A pdb=" N LEU M 128 " --> pdb=" O ILE M 155 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'M' and resid 257 through 258 Processing sheet with id=AA7, first strand: chain 'M' and resid 331 through 338 removed outlier: 4.643A pdb=" N ASN M 333 " --> pdb=" O THR M 360 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N THR M 360 " --> pdb=" O ASN M 333 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N PHE M 359 " --> pdb=" O GLU A 373 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N THR F 8 " --> pdb=" O PRO A 368 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N PHE A 370 " --> pdb=" O THR F 8 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'a' and resid 74 through 84 removed outlier: 5.032A pdb=" N LEU a 76 " --> pdb=" O VAL a 96 " (cutoff:3.500A) removed outlier: 5.789A pdb=" N VAL a 96 " --> pdb=" O LEU a 76 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N ARG a 80 " --> pdb=" O LEU a 92 " (cutoff:3.500A) removed outlier: 7.122A pdb=" N ASP a 90 " --> pdb=" O VAL a 82 " (cutoff:3.500A) removed outlier: 6.163A pdb=" N ASN M 369 " --> pdb=" O LEU a 91 " (cutoff:3.500A) removed outlier: 6.414A pdb=" N LEU a 93 " --> pdb=" O ASN M 369 " (cutoff:3.500A) removed outlier: 6.057A pdb=" N ARG M 371 " --> pdb=" O LEU a 93 " (cutoff:3.500A) removed outlier: 7.463A pdb=" N GLY a 95 " --> pdb=" O ARG M 371 " (cutoff:3.500A) removed outlier: 6.247A pdb=" N GLU M 373 " --> pdb=" O GLY a 95 " (cutoff:3.500A) removed outlier: 7.235A pdb=" N PHE a 97 " --> pdb=" O GLU M 373 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N THR M 375 " --> pdb=" O PHE a 97 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'S' and resid 17 through 18 removed outlier: 4.087A pdb=" N ASN S 9 " --> pdb=" O SER S 88 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'S' and resid 25 through 26 removed outlier: 4.555A pdb=" N SER S 25 " --> pdb=" O SER S 61 " (cutoff:3.500A) removed outlier: 6.974A pdb=" N LYS S 124 " --> pdb=" O VAL S 110 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N VAL S 110 " --> pdb=" O LYS S 124 " (cutoff:3.500A) removed outlier: 6.381A pdb=" N ALA S 126 " --> pdb=" O LYS S 108 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'S' and resid 31 through 32 removed outlier: 6.381A pdb=" N ALA X 126 " --> pdb=" O LYS X 108 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N VAL X 110 " --> pdb=" O LYS X 124 " (cutoff:3.500A) removed outlier: 6.973A pdb=" N LYS X 124 " --> pdb=" O VAL X 110 " (cutoff:3.500A) removed outlier: 4.555A pdb=" N SER X 25 " --> pdb=" O SER X 61 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'S' and resid 37 through 38 Processing sheet with id=AB4, first strand: chain 'S' and resid 142 through 144 Processing sheet with id=AB5, first strand: chain 'a' and resid 3 through 4 removed outlier: 3.590A pdb=" N GLY a 3 " --> pdb=" O LEU a 12 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain '6' and resid 50 through 52 removed outlier: 6.657A pdb=" N THR 6 4 " --> pdb=" O LEU g 124 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'h' and resid 124 through 125 Processing sheet with id=AB8, first strand: chain 'j' and resid 206 through 207 removed outlier: 3.528A pdb=" N LYS j 273 " --> pdb=" O SER j 263 " (cutoff:3.500A) removed outlier: 4.453A pdb=" N LEU j 252 " --> pdb=" O TYR j 283 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N GLU j 279 " --> pdb=" O VAL j 256 " (cutoff:3.500A) removed outlier: 5.860A pdb=" N GLU j 199 " --> pdb=" O ARG j 282 " (cutoff:3.500A) removed outlier: 5.089A pdb=" N GLY i 251 " --> pdb=" O LEU i 241 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N LEU i 241 " --> pdb=" O GLY i 251 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N LEU i 147 " --> pdb=" O PHE i 161 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'i' and resid 206 through 207 removed outlier: 3.527A pdb=" N LYS i 273 " --> pdb=" O SER i 263 " (cutoff:3.500A) removed outlier: 5.089A pdb=" N GLY i 251 " --> pdb=" O LEU i 241 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N LEU i 241 " --> pdb=" O GLY i 251 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N LEU i 147 " --> pdb=" O PHE i 161 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'j' and resid 159 through 161 removed outlier: 3.601A pdb=" N LEU j 147 " --> pdb=" O PHE j 161 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N LEU j 241 " --> pdb=" O GLY j 251 " (cutoff:3.500A) removed outlier: 5.089A pdb=" N GLY j 251 " --> pdb=" O LEU j 241 " (cutoff:3.500A) removed outlier: 5.860A pdb=" N GLU k 199 " --> pdb=" O ARG k 282 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N GLU k 279 " --> pdb=" O VAL k 256 " (cutoff:3.500A) removed outlier: 4.452A pdb=" N LEU k 252 " --> pdb=" O TYR k 283 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N LYS k 273 " --> pdb=" O SER k 263 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'k' and resid 159 through 161 removed outlier: 3.601A pdb=" N LEU k 147 " --> pdb=" O PHE k 161 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N LEU k 241 " --> pdb=" O GLY k 251 " (cutoff:3.500A) removed outlier: 5.089A pdb=" N GLY k 251 " --> pdb=" O LEU k 241 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N LYS k 273 " --> pdb=" O SER k 263 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'l' and resid 206 through 207 removed outlier: 3.527A pdb=" N LYS l 273 " --> pdb=" O SER l 263 " (cutoff:3.500A) removed outlier: 4.453A pdb=" N LEU l 252 " --> pdb=" O TYR l 283 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N GLU l 279 " --> pdb=" O VAL l 256 " (cutoff:3.500A) removed outlier: 5.859A pdb=" N GLU l 199 " --> pdb=" O ARG l 282 " (cutoff:3.500A) removed outlier: 5.089A pdb=" N GLY k 251 " --> pdb=" O LEU k 241 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N LEU k 241 " --> pdb=" O GLY k 251 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N LEU k 147 " --> pdb=" O PHE k 161 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'l' and resid 159 through 161 removed outlier: 3.602A pdb=" N LEU l 147 " --> pdb=" O PHE l 161 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N LEU l 241 " --> pdb=" O GLY l 251 " (cutoff:3.500A) removed outlier: 5.089A pdb=" N GLY l 251 " --> pdb=" O LEU l 241 " (cutoff:3.500A) removed outlier: 5.858A pdb=" N GLU g 199 " --> pdb=" O ARG g 282 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N GLU g 279 " --> pdb=" O VAL g 256 " (cutoff:3.500A) removed outlier: 4.453A pdb=" N LEU g 252 " --> pdb=" O TYR g 283 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LYS g 273 " --> pdb=" O SER g 263 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'h' and resid 159 through 161 removed outlier: 3.601A pdb=" N LEU h 147 " --> pdb=" O PHE h 161 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LEU h 241 " --> pdb=" O GLY h 251 " (cutoff:3.500A) removed outlier: 5.089A pdb=" N GLY h 251 " --> pdb=" O LEU h 241 " (cutoff:3.500A) removed outlier: 4.453A pdb=" N LEU h 252 " --> pdb=" O TYR h 283 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N GLU h 279 " --> pdb=" O VAL h 256 " (cutoff:3.500A) removed outlier: 5.859A pdb=" N GLU h 199 " --> pdb=" O ARG h 282 " (cutoff:3.500A) removed outlier: 5.089A pdb=" N GLY g 251 " --> pdb=" O LEU g 241 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LEU g 241 " --> pdb=" O GLY g 251 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N LEU g 147 " --> pdb=" O PHE g 161 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'h' and resid 206 through 207 removed outlier: 3.527A pdb=" N LYS h 273 " --> pdb=" O SER h 263 " (cutoff:3.500A) removed outlier: 5.089A pdb=" N GLY h 251 " --> pdb=" O LEU h 241 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LEU h 241 " --> pdb=" O GLY h 251 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N LEU h 147 " --> pdb=" O PHE h 161 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'i' and resid 206 through 207 removed outlier: 3.527A pdb=" N LYS i 273 " --> pdb=" O SER i 263 " (cutoff:3.500A) removed outlier: 4.452A pdb=" N LEU i 252 " --> pdb=" O TYR i 283 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N GLU i 279 " --> pdb=" O VAL i 256 " (cutoff:3.500A) removed outlier: 5.859A pdb=" N GLU i 199 " --> pdb=" O ARG i 282 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N LYS h 273 " --> pdb=" O SER h 263 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'h' and resid 179 through 182 Processing sheet with id=AC9, first strand: chain 'b' and resid 3 through 4 removed outlier: 3.591A pdb=" N GLY b 3 " --> pdb=" O LEU b 12 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'e' and resid 3 through 4 removed outlier: 3.590A pdb=" N GLY e 3 " --> pdb=" O LEU e 12 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'e' and resid 74 through 84 removed outlier: 5.033A pdb=" N LEU e 76 " --> pdb=" O VAL e 96 " (cutoff:3.500A) removed outlier: 5.789A pdb=" N VAL e 96 " --> pdb=" O LEU e 76 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N ARG e 80 " --> pdb=" O LEU e 92 " (cutoff:3.500A) removed outlier: 7.122A pdb=" N ASP e 90 " --> pdb=" O VAL e 82 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'f' and resid 3 through 4 removed outlier: 3.590A pdb=" N GLY f 3 " --> pdb=" O LEU f 12 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'f' and resid 74 through 84 removed outlier: 5.033A pdb=" N LEU f 76 " --> pdb=" O VAL f 96 " (cutoff:3.500A) removed outlier: 5.788A pdb=" N VAL f 96 " --> pdb=" O LEU f 76 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N ARG f 80 " --> pdb=" O LEU f 92 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N ASP f 90 " --> pdb=" O VAL f 82 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N GLY f 95 " --> pdb=" O GLU R 373 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N THR R 375 " --> pdb=" O GLY f 95 " (cutoff:3.500A) removed outlier: 7.354A pdb=" N THR Q 8 " --> pdb=" O PHE R 370 " (cutoff:3.500A) removed outlier: 7.722A pdb=" N VAL R 372 " --> pdb=" O THR Q 8 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'c' and resid 3 through 4 removed outlier: 3.589A pdb=" N GLY c 3 " --> pdb=" O LEU c 12 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'c' and resid 74 through 84 removed outlier: 5.032A pdb=" N LEU c 76 " --> pdb=" O VAL c 96 " (cutoff:3.500A) removed outlier: 5.789A pdb=" N VAL c 96 " --> pdb=" O LEU c 76 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N ARG c 80 " --> pdb=" O LEU c 92 " (cutoff:3.500A) removed outlier: 7.122A pdb=" N ASP c 90 " --> pdb=" O VAL c 82 " (cutoff:3.500A) removed outlier: 7.319A pdb=" N THR N 8 " --> pdb=" O PHE O 370 " (cutoff:3.500A) removed outlier: 7.691A pdb=" N VAL O 372 " --> pdb=" O THR N 8 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'd' and resid 3 through 4 removed outlier: 3.589A pdb=" N GLY d 3 " --> pdb=" O LEU d 12 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'd' and resid 74 through 84 removed outlier: 5.033A pdb=" N LEU d 76 " --> pdb=" O VAL d 96 " (cutoff:3.500A) removed outlier: 5.788A pdb=" N VAL d 96 " --> pdb=" O LEU d 76 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N ARG d 80 " --> pdb=" O LEU d 92 " (cutoff:3.500A) removed outlier: 7.122A pdb=" N ASP d 90 " --> pdb=" O VAL d 82 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N THR P 375 " --> pdb=" O GLY d 95 " (cutoff:3.500A) removed outlier: 7.344A pdb=" N THR O 8 " --> pdb=" O PHE P 370 " (cutoff:3.500A) removed outlier: 7.720A pdb=" N VAL P 372 " --> pdb=" O THR O 8 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'Y' and resid 4 through 6 Processing sheet with id=AE1, first strand: chain 'Z' and resid 50 through 52 removed outlier: 6.639A pdb=" N THR Z 4 " --> pdb=" O LEU l 124 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain '8' and resid 4 through 6 Processing sheet with id=AE3, first strand: chain '9' and resid 4 through 6 Processing sheet with id=AE4, first strand: chain 'n' and resid 150 through 153 removed outlier: 3.703A pdb=" N ALA n 151 " --> pdb=" O SER n 164 " (cutoff:3.500A) removed outlier: 5.818A pdb=" N VAL n 161 " --> pdb=" O ARG n 197 " (cutoff:3.500A) removed outlier: 6.547A pdb=" N THR n 199 " --> pdb=" O VAL n 161 " (cutoff:3.500A) removed outlier: 5.785A pdb=" N ILE n 163 " --> pdb=" O THR n 199 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'n' and resid 207 through 208 Processing sheet with id=AE6, first strand: chain 'n' and resid 261 through 263 removed outlier: 4.300A pdb=" N ARG n 263 " --> pdb=" O TYR n 215 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ALA n 212 " --> pdb=" O ALA n 287 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'q' and resid 150 through 153 removed outlier: 3.704A pdb=" N ALA q 151 " --> pdb=" O SER q 164 " (cutoff:3.500A) removed outlier: 5.818A pdb=" N VAL q 161 " --> pdb=" O ARG q 197 " (cutoff:3.500A) removed outlier: 6.547A pdb=" N THR q 199 " --> pdb=" O VAL q 161 " (cutoff:3.500A) removed outlier: 5.784A pdb=" N ILE q 163 " --> pdb=" O THR q 199 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'q' and resid 207 through 208 Processing sheet with id=AE9, first strand: chain 'q' and resid 261 through 263 removed outlier: 4.300A pdb=" N ARG q 263 " --> pdb=" O TYR q 215 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ALA q 212 " --> pdb=" O ALA q 287 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'r' and resid 150 through 153 removed outlier: 3.703A pdb=" N ALA r 151 " --> pdb=" O SER r 164 " (cutoff:3.500A) removed outlier: 5.817A pdb=" N VAL r 161 " --> pdb=" O ARG r 197 " (cutoff:3.500A) removed outlier: 6.547A pdb=" N THR r 199 " --> pdb=" O VAL r 161 " (cutoff:3.500A) removed outlier: 5.784A pdb=" N ILE r 163 " --> pdb=" O THR r 199 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'r' and resid 207 through 208 Processing sheet with id=AF3, first strand: chain 'r' and resid 261 through 263 removed outlier: 4.301A pdb=" N ARG r 263 " --> pdb=" O TYR r 215 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ALA r 212 " --> pdb=" O ALA r 287 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'o' and resid 150 through 153 removed outlier: 3.703A pdb=" N ALA o 151 " --> pdb=" O SER o 164 " (cutoff:3.500A) removed outlier: 5.818A pdb=" N VAL o 161 " --> pdb=" O ARG o 197 " (cutoff:3.500A) removed outlier: 6.548A pdb=" N THR o 199 " --> pdb=" O VAL o 161 " (cutoff:3.500A) removed outlier: 5.784A pdb=" N ILE o 163 " --> pdb=" O THR o 199 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'o' and resid 207 through 208 Processing sheet with id=AF6, first strand: chain 'o' and resid 261 through 263 removed outlier: 4.300A pdb=" N ARG o 263 " --> pdb=" O TYR o 215 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N ALA o 212 " --> pdb=" O ALA o 287 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'p' and resid 150 through 153 removed outlier: 3.703A pdb=" N ALA p 151 " --> pdb=" O SER p 164 " (cutoff:3.500A) removed outlier: 5.819A pdb=" N VAL p 161 " --> pdb=" O ARG p 197 " (cutoff:3.500A) removed outlier: 6.547A pdb=" N THR p 199 " --> pdb=" O VAL p 161 " (cutoff:3.500A) removed outlier: 5.784A pdb=" N ILE p 163 " --> pdb=" O THR p 199 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'p' and resid 207 through 208 Processing sheet with id=AF9, first strand: chain 'p' and resid 261 through 263 removed outlier: 4.301A pdb=" N ARG p 263 " --> pdb=" O TYR p 215 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ALA p 212 " --> pdb=" O ALA p 287 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'T' and resid 17 through 18 removed outlier: 4.088A pdb=" N ASN T 9 " --> pdb=" O SER T 88 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'T' and resid 25 through 26 removed outlier: 4.554A pdb=" N SER T 25 " --> pdb=" O SER T 61 " (cutoff:3.500A) removed outlier: 6.973A pdb=" N LYS T 124 " --> pdb=" O VAL T 110 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N VAL T 110 " --> pdb=" O LYS T 124 " (cutoff:3.500A) removed outlier: 6.382A pdb=" N ALA T 126 " --> pdb=" O LYS T 108 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'T' and resid 37 through 38 Processing sheet with id=AG4, first strand: chain 'T' and resid 142 through 144 Processing sheet with id=AG5, first strand: chain 'W' and resid 17 through 18 removed outlier: 4.088A pdb=" N ASN W 9 " --> pdb=" O SER W 88 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'W' and resid 25 through 26 removed outlier: 4.555A pdb=" N SER W 25 " --> pdb=" O SER W 61 " (cutoff:3.500A) removed outlier: 6.973A pdb=" N LYS W 124 " --> pdb=" O VAL W 110 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N VAL W 110 " --> pdb=" O LYS W 124 " (cutoff:3.500A) removed outlier: 6.382A pdb=" N ALA W 126 " --> pdb=" O LYS W 108 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'W' and resid 31 through 32 removed outlier: 6.381A pdb=" N ALA V 126 " --> pdb=" O LYS V 108 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N VAL V 110 " --> pdb=" O LYS V 124 " (cutoff:3.500A) removed outlier: 6.974A pdb=" N LYS V 124 " --> pdb=" O VAL V 110 " (cutoff:3.500A) removed outlier: 4.555A pdb=" N SER V 25 " --> pdb=" O SER V 61 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'W' and resid 37 through 38 Processing sheet with id=AG9, first strand: chain 'W' and resid 142 through 144 Processing sheet with id=AH1, first strand: chain 'X' and resid 17 through 18 removed outlier: 4.088A pdb=" N ASN X 9 " --> pdb=" O SER X 88 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'X' and resid 37 through 38 Processing sheet with id=AH3, first strand: chain 'X' and resid 142 through 144 Processing sheet with id=AH4, first strand: chain 'U' and resid 17 through 18 removed outlier: 4.088A pdb=" N ASN U 9 " --> pdb=" O SER U 88 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'U' and resid 25 through 26 removed outlier: 4.555A pdb=" N SER U 25 " --> pdb=" O SER U 61 " (cutoff:3.500A) removed outlier: 6.973A pdb=" N LYS U 124 " --> pdb=" O VAL U 110 " (cutoff:3.500A) removed outlier: 4.439A pdb=" N VAL U 110 " --> pdb=" O LYS U 124 " (cutoff:3.500A) removed outlier: 6.381A pdb=" N ALA U 126 " --> pdb=" O LYS U 108 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'U' and resid 37 through 38 Processing sheet with id=AH7, first strand: chain 'U' and resid 142 through 144 Processing sheet with id=AH8, first strand: chain 'V' and resid 17 through 18 removed outlier: 4.088A pdb=" N ASN V 9 " --> pdb=" O SER V 88 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'V' and resid 37 through 38 Processing sheet with id=AI1, first strand: chain 'V' and resid 142 through 144 Processing sheet with id=AI2, first strand: chain 'N' and resid 46 through 49 removed outlier: 6.125A pdb=" N ILE N 27 " --> pdb=" O VAL N 81 " (cutoff:3.500A) removed outlier: 7.162A pdb=" N VAL N 83 " --> pdb=" O ILE N 27 " (cutoff:3.500A) removed outlier: 5.892A pdb=" N LEU N 29 " --> pdb=" O VAL N 83 " (cutoff:3.500A) removed outlier: 7.320A pdb=" N VAL N 85 " --> pdb=" O LEU N 29 " (cutoff:3.500A) removed outlier: 6.412A pdb=" N ASP N 31 " --> pdb=" O VAL N 85 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N CYS N 30 " --> pdb=" O VAL N 129 " (cutoff:3.500A) removed outlier: 6.307A pdb=" N LEU N 128 " --> pdb=" O ILE N 155 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'N' and resid 257 through 258 Processing sheet with id=AI4, first strand: chain 'N' and resid 331 through 338 removed outlier: 4.643A pdb=" N ASN N 333 " --> pdb=" O THR N 360 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N THR N 360 " --> pdb=" O ASN N 333 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N VAL N 353 " --> pdb=" O ASN B 367 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N PHE N 359 " --> pdb=" O GLU B 373 " (cutoff:3.500A) removed outlier: 7.118A pdb=" N THR A 8 " --> pdb=" O PHE B 370 " (cutoff:3.500A) removed outlier: 7.880A pdb=" N VAL B 372 " --> pdb=" O THR A 8 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'Q' and resid 46 through 49 removed outlier: 6.125A pdb=" N ILE Q 27 " --> pdb=" O VAL Q 81 " (cutoff:3.500A) removed outlier: 7.161A pdb=" N VAL Q 83 " --> pdb=" O ILE Q 27 " (cutoff:3.500A) removed outlier: 5.891A pdb=" N LEU Q 29 " --> pdb=" O VAL Q 83 " (cutoff:3.500A) removed outlier: 7.319A pdb=" N VAL Q 85 " --> pdb=" O LEU Q 29 " (cutoff:3.500A) removed outlier: 6.412A pdb=" N ASP Q 31 " --> pdb=" O VAL Q 85 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N CYS Q 30 " --> pdb=" O VAL Q 129 " (cutoff:3.500A) removed outlier: 6.307A pdb=" N LEU Q 128 " --> pdb=" O ILE Q 155 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'Q' and resid 257 through 258 Processing sheet with id=AI7, first strand: chain 'Q' and resid 331 through 338 removed outlier: 4.643A pdb=" N ASN Q 333 " --> pdb=" O THR Q 360 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N THR Q 360 " --> pdb=" O ASN Q 333 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N VAL Q 353 " --> pdb=" O ASN E 367 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N PHE Q 359 " --> pdb=" O GLU E 373 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N THR D 8 " --> pdb=" O PRO E 368 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N PHE E 370 " --> pdb=" O THR D 8 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'R' and resid 46 through 49 removed outlier: 6.125A pdb=" N ILE R 27 " --> pdb=" O VAL R 81 " (cutoff:3.500A) removed outlier: 7.161A pdb=" N VAL R 83 " --> pdb=" O ILE R 27 " (cutoff:3.500A) removed outlier: 5.892A pdb=" N LEU R 29 " --> pdb=" O VAL R 83 " (cutoff:3.500A) removed outlier: 7.318A pdb=" N VAL R 85 " --> pdb=" O LEU R 29 " (cutoff:3.500A) removed outlier: 6.413A pdb=" N ASP R 31 " --> pdb=" O VAL R 85 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N CYS R 30 " --> pdb=" O VAL R 129 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N LEU R 128 " --> pdb=" O ILE R 155 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'R' and resid 257 through 258 Processing sheet with id=AJ1, first strand: chain 'R' and resid 331 through 338 removed outlier: 4.643A pdb=" N ASN R 333 " --> pdb=" O THR R 360 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N THR R 360 " --> pdb=" O ASN R 333 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N VAL R 353 " --> pdb=" O ASN F 367 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N PHE R 359 " --> pdb=" O GLU F 373 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N THR E 8 " --> pdb=" O PRO F 368 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N PHE F 370 " --> pdb=" O THR E 8 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'O' and resid 46 through 49 removed outlier: 6.126A pdb=" N ILE O 27 " --> pdb=" O VAL O 81 " (cutoff:3.500A) removed outlier: 7.161A pdb=" N VAL O 83 " --> pdb=" O ILE O 27 " (cutoff:3.500A) removed outlier: 5.892A pdb=" N LEU O 29 " --> pdb=" O VAL O 83 " (cutoff:3.500A) removed outlier: 7.320A pdb=" N VAL O 85 " --> pdb=" O LEU O 29 " (cutoff:3.500A) removed outlier: 6.412A pdb=" N ASP O 31 " --> pdb=" O VAL O 85 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N CYS O 30 " --> pdb=" O VAL O 129 " (cutoff:3.500A) removed outlier: 6.307A pdb=" N LEU O 128 " --> pdb=" O ILE O 155 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'O' and resid 257 through 258 Processing sheet with id=AJ4, first strand: chain 'O' and resid 331 through 338 removed outlier: 4.644A pdb=" N ASN O 333 " --> pdb=" O THR O 360 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N THR O 360 " --> pdb=" O ASN O 333 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N VAL O 353 " --> pdb=" O ASN C 367 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLU C 373 " --> pdb=" O ILE O 357 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N PHE O 359 " --> pdb=" O GLU C 373 " (cutoff:3.500A) removed outlier: 7.070A pdb=" N THR B 8 " --> pdb=" O PHE C 370 " (cutoff:3.500A) removed outlier: 7.834A pdb=" N VAL C 372 " --> pdb=" O THR B 8 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'P' and resid 46 through 49 removed outlier: 6.125A pdb=" N ILE P 27 " --> pdb=" O VAL P 81 " (cutoff:3.500A) removed outlier: 7.161A pdb=" N VAL P 83 " --> pdb=" O ILE P 27 " (cutoff:3.500A) removed outlier: 5.892A pdb=" N LEU P 29 " --> pdb=" O VAL P 83 " (cutoff:3.500A) removed outlier: 7.319A pdb=" N VAL P 85 " --> pdb=" O LEU P 29 " (cutoff:3.500A) removed outlier: 6.412A pdb=" N ASP P 31 " --> pdb=" O VAL P 85 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N CYS P 30 " --> pdb=" O VAL P 129 " (cutoff:3.500A) removed outlier: 6.307A pdb=" N LEU P 128 " --> pdb=" O ILE P 155 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'P' and resid 257 through 258 Processing sheet with id=AJ7, first strand: chain 'P' and resid 331 through 338 removed outlier: 4.644A pdb=" N ASN P 333 " --> pdb=" O THR P 360 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N THR P 360 " --> pdb=" O ASN P 333 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VAL P 353 " --> pdb=" O ASN D 367 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N PHE P 359 " --> pdb=" O GLU D 373 " (cutoff:3.500A) removed outlier: 7.038A pdb=" N THR C 8 " --> pdb=" O PHE D 370 " (cutoff:3.500A) removed outlier: 7.805A pdb=" N VAL D 372 " --> pdb=" O THR C 8 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'g' and resid 179 through 182 Processing sheet with id=AJ9, first strand: chain 'l' and resid 179 through 182 Processing sheet with id=AK1, first strand: chain 'k' and resid 179 through 182 Processing sheet with id=AK2, first strand: chain 'j' and resid 179 through 182 Processing sheet with id=AK3, first strand: chain 'i' and resid 179 through 182 Processing sheet with id=AK4, first strand: chain 's' and resid 152 through 153 removed outlier: 6.808A pdb=" N VAL s 161 " --> pdb=" O ARG s 197 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 's' and resid 213 through 214 Processing sheet with id=AK6, first strand: chain 'A' and resid 46 through 49 removed outlier: 5.861A pdb=" N ILE A 27 " --> pdb=" O VAL A 81 " (cutoff:3.500A) removed outlier: 7.006A pdb=" N VAL A 83 " --> pdb=" O ILE A 27 " (cutoff:3.500A) removed outlier: 5.959A pdb=" N LEU A 29 " --> pdb=" O VAL A 83 " (cutoff:3.500A) removed outlier: 7.543A pdb=" N VAL A 85 " --> pdb=" O LEU A 29 " (cutoff:3.500A) removed outlier: 6.377A pdb=" N ASP A 31 " --> pdb=" O VAL A 85 " (cutoff:3.500A) removed outlier: 6.443A pdb=" N LEU A 128 " --> pdb=" O ILE A 155 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N VAL A 181 " --> pdb=" O LEU A 156 " (cutoff:3.500A) removed outlier: 8.111A pdb=" N ALA A 256 " --> pdb=" O LEU A 178 " (cutoff:3.500A) removed outlier: 6.578A pdb=" N MET A 180 " --> pdb=" O ALA A 256 " (cutoff:3.500A) Processing sheet with id=AK7, first strand: chain 'A' and resid 46 through 49 removed outlier: 5.861A pdb=" N ILE A 27 " --> pdb=" O VAL A 81 " (cutoff:3.500A) removed outlier: 7.006A pdb=" N VAL A 83 " --> pdb=" O ILE A 27 " (cutoff:3.500A) removed outlier: 5.959A pdb=" N LEU A 29 " --> pdb=" O VAL A 83 " (cutoff:3.500A) removed outlier: 7.543A pdb=" N VAL A 85 " --> pdb=" O LEU A 29 " (cutoff:3.500A) removed outlier: 6.377A pdb=" N ASP A 31 " --> pdb=" O VAL A 85 " (cutoff:3.500A) removed outlier: 6.443A pdb=" N LEU A 128 " --> pdb=" O ILE A 155 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N VAL A 181 " --> pdb=" O LEU A 156 " (cutoff:3.500A) removed outlier: 4.457A pdb=" N LEU A 178 " --> pdb=" O LEU A 272 " (cutoff:3.500A) Processing sheet with id=AK8, first strand: chain 'A' and resid 331 through 332 removed outlier: 3.547A pdb=" N ILE A 332 " --> pdb=" O THR A 360 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N THR A 360 " --> pdb=" O ILE A 332 " (cutoff:3.500A) No H-bonds generated for sheet with id=AK8 Processing sheet with id=AK9, first strand: chain 'A' and resid 337 through 338 Processing sheet with id=AL1, first strand: chain 'G' and resid 7 through 13 removed outlier: 3.774A pdb=" N ASN G 9 " --> pdb=" O SER G 88 " (cutoff:3.500A) removed outlier: 4.536A pdb=" N VAL G 136 " --> pdb=" O PRO G 98 " (cutoff:3.500A) removed outlier: 6.804A pdb=" N VAL G 100 " --> pdb=" O LEU G 134 " (cutoff:3.500A) removed outlier: 4.686A pdb=" N LEU G 134 " --> pdb=" O VAL G 100 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N THR G 102 " --> pdb=" O TYR G 132 " (cutoff:3.500A) removed outlier: 4.263A pdb=" N TYR G 132 " --> pdb=" O THR G 102 " (cutoff:3.500A) removed outlier: 6.456A pdb=" N ARG G 104 " --> pdb=" O SER G 130 " (cutoff:3.500A) removed outlier: 6.500A pdb=" N ALA G 126 " --> pdb=" O LYS G 108 " (cutoff:3.500A) removed outlier: 4.342A pdb=" N VAL G 110 " --> pdb=" O LYS G 124 " (cutoff:3.500A) removed outlier: 6.431A pdb=" N LYS G 124 " --> pdb=" O VAL G 110 " (cutoff:3.500A) Processing sheet with id=AL2, first strand: chain 'G' and resid 57 through 62 removed outlier: 6.431A pdb=" N LYS G 124 " --> pdb=" O VAL G 110 " (cutoff:3.500A) removed outlier: 4.342A pdb=" N VAL G 110 " --> pdb=" O LYS G 124 " (cutoff:3.500A) removed outlier: 6.500A pdb=" N ALA G 126 " --> pdb=" O LYS G 108 " (cutoff:3.500A) removed outlier: 6.456A pdb=" N ARG G 104 " --> pdb=" O SER G 130 " (cutoff:3.500A) removed outlier: 4.263A pdb=" N TYR G 132 " --> pdb=" O THR G 102 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N THR G 102 " --> pdb=" O TYR G 132 " (cutoff:3.500A) removed outlier: 4.686A pdb=" N LEU G 134 " --> pdb=" O VAL G 100 " (cutoff:3.500A) removed outlier: 6.804A pdb=" N VAL G 100 " --> pdb=" O LEU G 134 " (cutoff:3.500A) removed outlier: 4.536A pdb=" N VAL G 136 " --> pdb=" O PRO G 98 " (cutoff:3.500A) Processing sheet with id=AL3, first strand: chain 'G' and resid 26 through 27 Processing sheet with id=AL4, first strand: chain 'G' and resid 31 through 32 removed outlier: 4.536A pdb=" N VAL L 136 " --> pdb=" O PRO L 98 " (cutoff:3.500A) removed outlier: 6.804A pdb=" N VAL L 100 " --> pdb=" O LEU L 134 " (cutoff:3.500A) removed outlier: 4.686A pdb=" N LEU L 134 " --> pdb=" O VAL L 100 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N THR L 102 " --> pdb=" O TYR L 132 " (cutoff:3.500A) removed outlier: 4.264A pdb=" N TYR L 132 " --> pdb=" O THR L 102 " (cutoff:3.500A) removed outlier: 6.456A pdb=" N ARG L 104 " --> pdb=" O SER L 130 " (cutoff:3.500A) removed outlier: 6.500A pdb=" N ALA L 126 " --> pdb=" O LYS L 108 " (cutoff:3.500A) removed outlier: 4.342A pdb=" N VAL L 110 " --> pdb=" O LYS L 124 " (cutoff:3.500A) removed outlier: 6.432A pdb=" N LYS L 124 " --> pdb=" O VAL L 110 " (cutoff:3.500A) Processing sheet with id=AL5, first strand: chain 'L' and resid 7 through 13 removed outlier: 3.775A pdb=" N ASN L 9 " --> pdb=" O SER L 88 " (cutoff:3.500A) removed outlier: 4.536A pdb=" N VAL L 136 " --> pdb=" O PRO L 98 " (cutoff:3.500A) removed outlier: 6.804A pdb=" N VAL L 100 " --> pdb=" O LEU L 134 " (cutoff:3.500A) removed outlier: 4.686A pdb=" N LEU L 134 " --> pdb=" O VAL L 100 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N THR L 102 " --> pdb=" O TYR L 132 " (cutoff:3.500A) removed outlier: 4.264A pdb=" N TYR L 132 " --> pdb=" O THR L 102 " (cutoff:3.500A) removed outlier: 6.456A pdb=" N ARG L 104 " --> pdb=" O SER L 130 " (cutoff:3.500A) removed outlier: 6.500A pdb=" N ALA L 126 " --> pdb=" O LYS L 108 " (cutoff:3.500A) removed outlier: 4.342A pdb=" N VAL L 110 " --> pdb=" O LYS L 124 " (cutoff:3.500A) removed outlier: 6.432A pdb=" N LYS L 124 " --> pdb=" O VAL L 110 " (cutoff:3.500A) Processing sheet with id=AL6, first strand: chain 'G' and resid 36 through 38 removed outlier: 3.647A pdb=" N GLU G 36 " --> pdb=" O ILE G 49 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ILE G 49 " --> pdb=" O GLU G 36 " (cutoff:3.500A) Processing sheet with id=AL7, first strand: chain 'G' and resid 114 through 115 Processing sheet with id=AL8, first strand: chain 'G' and resid 142 through 143 Processing sheet with id=AL9, first strand: chain 'B' and resid 46 through 49 removed outlier: 5.862A pdb=" N ILE B 27 " --> pdb=" O VAL B 81 " (cutoff:3.500A) removed outlier: 7.005A pdb=" N VAL B 83 " --> pdb=" O ILE B 27 " (cutoff:3.500A) removed outlier: 5.959A pdb=" N LEU B 29 " --> pdb=" O VAL B 83 " (cutoff:3.500A) removed outlier: 7.543A pdb=" N VAL B 85 " --> pdb=" O LEU B 29 " (cutoff:3.500A) removed outlier: 6.376A pdb=" N ASP B 31 " --> pdb=" O VAL B 85 " (cutoff:3.500A) removed outlier: 6.444A pdb=" N LEU B 128 " --> pdb=" O ILE B 155 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N VAL B 181 " --> pdb=" O LEU B 156 " (cutoff:3.500A) removed outlier: 8.109A pdb=" N ALA B 256 " --> pdb=" O LEU B 178 " (cutoff:3.500A) removed outlier: 6.578A pdb=" N MET B 180 " --> pdb=" O ALA B 256 " (cutoff:3.500A) Processing sheet with id=AM1, first strand: chain 'B' and resid 46 through 49 removed outlier: 5.862A pdb=" N ILE B 27 " --> pdb=" O VAL B 81 " (cutoff:3.500A) removed outlier: 7.005A pdb=" N VAL B 83 " --> pdb=" O ILE B 27 " (cutoff:3.500A) removed outlier: 5.959A pdb=" N LEU B 29 " --> pdb=" O VAL B 83 " (cutoff:3.500A) removed outlier: 7.543A pdb=" N VAL B 85 " --> pdb=" O LEU B 29 " (cutoff:3.500A) removed outlier: 6.376A pdb=" N ASP B 31 " --> pdb=" O VAL B 85 " (cutoff:3.500A) removed outlier: 6.444A pdb=" N LEU B 128 " --> pdb=" O ILE B 155 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N VAL B 181 " --> pdb=" O LEU B 156 " (cutoff:3.500A) removed outlier: 4.457A pdb=" N LEU B 178 " --> pdb=" O LEU B 272 " (cutoff:3.500A) Processing sheet with id=AM2, first strand: chain 'B' and resid 331 through 332 removed outlier: 3.547A pdb=" N ILE B 332 " --> pdb=" O THR B 360 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N THR B 360 " --> pdb=" O ILE B 332 " (cutoff:3.500A) No H-bonds generated for sheet with id=AM2 Processing sheet with id=AM3, first strand: chain 'B' and resid 337 through 338 Processing sheet with id=AM4, first strand: chain 'E' and resid 46 through 49 removed outlier: 5.861A pdb=" N ILE E 27 " --> pdb=" O VAL E 81 " (cutoff:3.500A) removed outlier: 7.005A pdb=" N VAL E 83 " --> pdb=" O ILE E 27 " (cutoff:3.500A) removed outlier: 5.959A pdb=" N LEU E 29 " --> pdb=" O VAL E 83 " (cutoff:3.500A) removed outlier: 7.542A pdb=" N VAL E 85 " --> pdb=" O LEU E 29 " (cutoff:3.500A) removed outlier: 6.377A pdb=" N ASP E 31 " --> pdb=" O VAL E 85 " (cutoff:3.500A) removed outlier: 6.443A pdb=" N LEU E 128 " --> pdb=" O ILE E 155 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N VAL E 181 " --> pdb=" O LEU E 156 " (cutoff:3.500A) removed outlier: 8.110A pdb=" N ALA E 256 " --> pdb=" O LEU E 178 " (cutoff:3.500A) removed outlier: 6.578A pdb=" N MET E 180 " --> pdb=" O ALA E 256 " (cutoff:3.500A) Processing sheet with id=AM5, first strand: chain 'E' and resid 46 through 49 removed outlier: 5.861A pdb=" N ILE E 27 " --> pdb=" O VAL E 81 " (cutoff:3.500A) removed outlier: 7.005A pdb=" N VAL E 83 " --> pdb=" O ILE E 27 " (cutoff:3.500A) removed outlier: 5.959A pdb=" N LEU E 29 " --> pdb=" O VAL E 83 " (cutoff:3.500A) removed outlier: 7.542A pdb=" N VAL E 85 " --> pdb=" O LEU E 29 " (cutoff:3.500A) removed outlier: 6.377A pdb=" N ASP E 31 " --> pdb=" O VAL E 85 " (cutoff:3.500A) removed outlier: 6.443A pdb=" N LEU E 128 " --> pdb=" O ILE E 155 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N VAL E 181 " --> pdb=" O LEU E 156 " (cutoff:3.500A) removed outlier: 4.457A pdb=" N LEU E 178 " --> pdb=" O LEU E 272 " (cutoff:3.500A) Processing sheet with id=AM6, first strand: chain 'E' and resid 331 through 332 removed outlier: 3.547A pdb=" N ILE E 332 " --> pdb=" O THR E 360 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N THR E 360 " --> pdb=" O ILE E 332 " (cutoff:3.500A) No H-bonds generated for sheet with id=AM6 Processing sheet with id=AM7, first strand: chain 'E' and resid 337 through 338 Processing sheet with id=AM8, first strand: chain 'F' and resid 46 through 49 removed outlier: 5.862A pdb=" N ILE F 27 " --> pdb=" O VAL F 81 " (cutoff:3.500A) removed outlier: 7.006A pdb=" N VAL F 83 " --> pdb=" O ILE F 27 " (cutoff:3.500A) removed outlier: 5.959A pdb=" N LEU F 29 " --> pdb=" O VAL F 83 " (cutoff:3.500A) removed outlier: 7.543A pdb=" N VAL F 85 " --> pdb=" O LEU F 29 " (cutoff:3.500A) removed outlier: 6.376A pdb=" N ASP F 31 " --> pdb=" O VAL F 85 " (cutoff:3.500A) removed outlier: 6.443A pdb=" N LEU F 128 " --> pdb=" O ILE F 155 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N VAL F 181 " --> pdb=" O LEU F 156 " (cutoff:3.500A) removed outlier: 8.111A pdb=" N ALA F 256 " --> pdb=" O LEU F 178 " (cutoff:3.500A) removed outlier: 6.579A pdb=" N MET F 180 " --> pdb=" O ALA F 256 " (cutoff:3.500A) Processing sheet with id=AM9, first strand: chain 'F' and resid 46 through 49 removed outlier: 5.862A pdb=" N ILE F 27 " --> pdb=" O VAL F 81 " (cutoff:3.500A) removed outlier: 7.006A pdb=" N VAL F 83 " --> pdb=" O ILE F 27 " (cutoff:3.500A) removed outlier: 5.959A pdb=" N LEU F 29 " --> pdb=" O VAL F 83 " (cutoff:3.500A) removed outlier: 7.543A pdb=" N VAL F 85 " --> pdb=" O LEU F 29 " (cutoff:3.500A) removed outlier: 6.376A pdb=" N ASP F 31 " --> pdb=" O VAL F 85 " (cutoff:3.500A) removed outlier: 6.443A pdb=" N LEU F 128 " --> pdb=" O ILE F 155 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N VAL F 181 " --> pdb=" O LEU F 156 " (cutoff:3.500A) removed outlier: 4.457A pdb=" N LEU F 178 " --> pdb=" O LEU F 272 " (cutoff:3.500A) Processing sheet with id=AN1, first strand: chain 'F' and resid 331 through 332 removed outlier: 3.547A pdb=" N ILE F 332 " --> pdb=" O THR F 360 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N THR F 360 " --> pdb=" O ILE F 332 " (cutoff:3.500A) No H-bonds generated for sheet with id=AN1 Processing sheet with id=AN2, first strand: chain 'F' and resid 337 through 338 Processing sheet with id=AN3, first strand: chain 'C' and resid 46 through 49 removed outlier: 5.862A pdb=" N ILE C 27 " --> pdb=" O VAL C 81 " (cutoff:3.500A) removed outlier: 7.006A pdb=" N VAL C 83 " --> pdb=" O ILE C 27 " (cutoff:3.500A) removed outlier: 5.959A pdb=" N LEU C 29 " --> pdb=" O VAL C 83 " (cutoff:3.500A) removed outlier: 7.543A pdb=" N VAL C 85 " --> pdb=" O LEU C 29 " (cutoff:3.500A) removed outlier: 6.377A pdb=" N ASP C 31 " --> pdb=" O VAL C 85 " (cutoff:3.500A) removed outlier: 6.443A pdb=" N LEU C 128 " --> pdb=" O ILE C 155 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N VAL C 181 " --> pdb=" O LEU C 156 " (cutoff:3.500A) removed outlier: 8.110A pdb=" N ALA C 256 " --> pdb=" O LEU C 178 " (cutoff:3.500A) removed outlier: 6.579A pdb=" N MET C 180 " --> pdb=" O ALA C 256 " (cutoff:3.500A) Processing sheet with id=AN4, first strand: chain 'C' and resid 46 through 49 removed outlier: 5.862A pdb=" N ILE C 27 " --> pdb=" O VAL C 81 " (cutoff:3.500A) removed outlier: 7.006A pdb=" N VAL C 83 " --> pdb=" O ILE C 27 " (cutoff:3.500A) removed outlier: 5.959A pdb=" N LEU C 29 " --> pdb=" O VAL C 83 " (cutoff:3.500A) removed outlier: 7.543A pdb=" N VAL C 85 " --> pdb=" O LEU C 29 " (cutoff:3.500A) removed outlier: 6.377A pdb=" N ASP C 31 " --> pdb=" O VAL C 85 " (cutoff:3.500A) removed outlier: 6.443A pdb=" N LEU C 128 " --> pdb=" O ILE C 155 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N VAL C 181 " --> pdb=" O LEU C 156 " (cutoff:3.500A) removed outlier: 4.456A pdb=" N LEU C 178 " --> pdb=" O LEU C 272 " (cutoff:3.500A) Processing sheet with id=AN5, first strand: chain 'C' and resid 331 through 332 removed outlier: 3.547A pdb=" N ILE C 332 " --> pdb=" O THR C 360 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N THR C 360 " --> pdb=" O ILE C 332 " (cutoff:3.500A) No H-bonds generated for sheet with id=AN5 Processing sheet with id=AN6, first strand: chain 'C' and resid 337 through 338 Processing sheet with id=AN7, first strand: chain 'D' and resid 46 through 49 removed outlier: 5.862A pdb=" N ILE D 27 " --> pdb=" O VAL D 81 " (cutoff:3.500A) removed outlier: 7.006A pdb=" N VAL D 83 " --> pdb=" O ILE D 27 " (cutoff:3.500A) removed outlier: 5.959A pdb=" N LEU D 29 " --> pdb=" O VAL D 83 " (cutoff:3.500A) removed outlier: 7.543A pdb=" N VAL D 85 " --> pdb=" O LEU D 29 " (cutoff:3.500A) removed outlier: 6.376A pdb=" N ASP D 31 " --> pdb=" O VAL D 85 " (cutoff:3.500A) removed outlier: 6.443A pdb=" N LEU D 128 " --> pdb=" O ILE D 155 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N VAL D 181 " --> pdb=" O LEU D 156 " (cutoff:3.500A) removed outlier: 8.111A pdb=" N ALA D 256 " --> pdb=" O LEU D 178 " (cutoff:3.500A) removed outlier: 6.578A pdb=" N MET D 180 " --> pdb=" O ALA D 256 " (cutoff:3.500A) Processing sheet with id=AN8, first strand: chain 'D' and resid 46 through 49 removed outlier: 5.862A pdb=" N ILE D 27 " --> pdb=" O VAL D 81 " (cutoff:3.500A) removed outlier: 7.006A pdb=" N VAL D 83 " --> pdb=" O ILE D 27 " (cutoff:3.500A) removed outlier: 5.959A pdb=" N LEU D 29 " --> pdb=" O VAL D 83 " (cutoff:3.500A) removed outlier: 7.543A pdb=" N VAL D 85 " --> pdb=" O LEU D 29 " (cutoff:3.500A) removed outlier: 6.376A pdb=" N ASP D 31 " --> pdb=" O VAL D 85 " (cutoff:3.500A) removed outlier: 6.443A pdb=" N LEU D 128 " --> pdb=" O ILE D 155 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N VAL D 181 " --> pdb=" O LEU D 156 " (cutoff:3.500A) removed outlier: 4.457A pdb=" N LEU D 178 " --> pdb=" O LEU D 272 " (cutoff:3.500A) Processing sheet with id=AN9, first strand: chain 'D' and resid 331 through 332 removed outlier: 3.546A pdb=" N ILE D 332 " --> pdb=" O THR D 360 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N THR D 360 " --> pdb=" O ILE D 332 " (cutoff:3.500A) No H-bonds generated for sheet with id=AN9 Processing sheet with id=AO1, first strand: chain 'D' and resid 337 through 338 Processing sheet with id=AO2, first strand: chain 'H' and resid 7 through 13 removed outlier: 3.775A pdb=" N ASN H 9 " --> pdb=" O SER H 88 " (cutoff:3.500A) removed outlier: 4.536A pdb=" N VAL H 136 " --> pdb=" O PRO H 98 " (cutoff:3.500A) removed outlier: 6.804A pdb=" N VAL H 100 " --> pdb=" O LEU H 134 " (cutoff:3.500A) removed outlier: 4.686A pdb=" N LEU H 134 " --> pdb=" O VAL H 100 " (cutoff:3.500A) removed outlier: 6.784A pdb=" N THR H 102 " --> pdb=" O TYR H 132 " (cutoff:3.500A) removed outlier: 4.263A pdb=" N TYR H 132 " --> pdb=" O THR H 102 " (cutoff:3.500A) removed outlier: 6.456A pdb=" N ARG H 104 " --> pdb=" O SER H 130 " (cutoff:3.500A) removed outlier: 6.500A pdb=" N ALA H 126 " --> pdb=" O LYS H 108 " (cutoff:3.500A) removed outlier: 4.342A pdb=" N VAL H 110 " --> pdb=" O LYS H 124 " (cutoff:3.500A) removed outlier: 6.432A pdb=" N LYS H 124 " --> pdb=" O VAL H 110 " (cutoff:3.500A) Processing sheet with id=AO3, first strand: chain 'H' and resid 57 through 62 removed outlier: 6.432A pdb=" N LYS H 124 " --> pdb=" O VAL H 110 " (cutoff:3.500A) removed outlier: 4.342A pdb=" N VAL H 110 " --> pdb=" O LYS H 124 " (cutoff:3.500A) removed outlier: 6.500A pdb=" N ALA H 126 " --> pdb=" O LYS H 108 " (cutoff:3.500A) removed outlier: 6.456A pdb=" N ARG H 104 " --> pdb=" O SER H 130 " (cutoff:3.500A) removed outlier: 4.263A pdb=" N TYR H 132 " --> pdb=" O THR H 102 " (cutoff:3.500A) removed outlier: 6.784A pdb=" N THR H 102 " --> pdb=" O TYR H 132 " (cutoff:3.500A) removed outlier: 4.686A pdb=" N LEU H 134 " --> pdb=" O VAL H 100 " (cutoff:3.500A) removed outlier: 6.804A pdb=" N VAL H 100 " --> pdb=" O LEU H 134 " (cutoff:3.500A) removed outlier: 4.536A pdb=" N VAL H 136 " --> pdb=" O PRO H 98 " (cutoff:3.500A) Processing sheet with id=AO4, first strand: chain 'H' and resid 36 through 38 removed outlier: 3.647A pdb=" N GLU H 36 " --> pdb=" O ILE H 49 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N ILE H 49 " --> pdb=" O GLU H 36 " (cutoff:3.500A) Processing sheet with id=AO5, first strand: chain 'H' and resid 114 through 115 Processing sheet with id=AO6, first strand: chain 'H' and resid 142 through 143 Processing sheet with id=AO7, first strand: chain 'K' and resid 7 through 13 removed outlier: 3.775A pdb=" N ASN K 9 " --> pdb=" O SER K 88 " (cutoff:3.500A) removed outlier: 4.536A pdb=" N VAL K 136 " --> pdb=" O PRO K 98 " (cutoff:3.500A) removed outlier: 6.804A pdb=" N VAL K 100 " --> pdb=" O LEU K 134 " (cutoff:3.500A) removed outlier: 4.685A pdb=" N LEU K 134 " --> pdb=" O VAL K 100 " (cutoff:3.500A) removed outlier: 6.784A pdb=" N THR K 102 " --> pdb=" O TYR K 132 " (cutoff:3.500A) removed outlier: 4.264A pdb=" N TYR K 132 " --> pdb=" O THR K 102 " (cutoff:3.500A) removed outlier: 6.455A pdb=" N ARG K 104 " --> pdb=" O SER K 130 " (cutoff:3.500A) removed outlier: 6.500A pdb=" N ALA K 126 " --> pdb=" O LYS K 108 " (cutoff:3.500A) removed outlier: 4.341A pdb=" N VAL K 110 " --> pdb=" O LYS K 124 " (cutoff:3.500A) removed outlier: 6.432A pdb=" N LYS K 124 " --> pdb=" O VAL K 110 " (cutoff:3.500A) Processing sheet with id=AO8, first strand: chain 'K' and resid 57 through 62 removed outlier: 6.432A pdb=" N LYS K 124 " --> pdb=" O VAL K 110 " (cutoff:3.500A) removed outlier: 4.341A pdb=" N VAL K 110 " --> pdb=" O LYS K 124 " (cutoff:3.500A) removed outlier: 6.500A pdb=" N ALA K 126 " --> pdb=" O LYS K 108 " (cutoff:3.500A) removed outlier: 6.455A pdb=" N ARG K 104 " --> pdb=" O SER K 130 " (cutoff:3.500A) removed outlier: 4.264A pdb=" N TYR K 132 " --> pdb=" O THR K 102 " (cutoff:3.500A) removed outlier: 6.784A pdb=" N THR K 102 " --> pdb=" O TYR K 132 " (cutoff:3.500A) removed outlier: 4.685A pdb=" N LEU K 134 " --> pdb=" O VAL K 100 " (cutoff:3.500A) removed outlier: 6.804A pdb=" N VAL K 100 " --> pdb=" O LEU K 134 " (cutoff:3.500A) removed outlier: 4.536A pdb=" N VAL K 136 " --> pdb=" O PRO K 98 " (cutoff:3.500A) Processing sheet with id=AO9, first strand: chain 'K' and resid 26 through 27 Processing sheet with id=AP1, first strand: chain 'K' and resid 31 through 32 removed outlier: 4.537A pdb=" N VAL J 136 " --> pdb=" O PRO J 98 " (cutoff:3.500A) removed outlier: 6.804A pdb=" N VAL J 100 " --> pdb=" O LEU J 134 " (cutoff:3.500A) removed outlier: 4.686A pdb=" N LEU J 134 " --> pdb=" O VAL J 100 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N THR J 102 " --> pdb=" O TYR J 132 " (cutoff:3.500A) removed outlier: 4.263A pdb=" N TYR J 132 " --> pdb=" O THR J 102 " (cutoff:3.500A) removed outlier: 6.456A pdb=" N ARG J 104 " --> pdb=" O SER J 130 " (cutoff:3.500A) removed outlier: 6.500A pdb=" N ALA J 126 " --> pdb=" O LYS J 108 " (cutoff:3.500A) removed outlier: 4.341A pdb=" N VAL J 110 " --> pdb=" O LYS J 124 " (cutoff:3.500A) removed outlier: 6.432A pdb=" N LYS J 124 " --> pdb=" O VAL J 110 " (cutoff:3.500A) Processing sheet with id=AP2, first strand: chain 'J' and resid 7 through 13 removed outlier: 3.775A pdb=" N ASN J 9 " --> pdb=" O SER J 88 " (cutoff:3.500A) removed outlier: 4.537A pdb=" N VAL J 136 " --> pdb=" O PRO J 98 " (cutoff:3.500A) removed outlier: 6.804A pdb=" N VAL J 100 " --> pdb=" O LEU J 134 " (cutoff:3.500A) removed outlier: 4.686A pdb=" N LEU J 134 " --> pdb=" O VAL J 100 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N THR J 102 " --> pdb=" O TYR J 132 " (cutoff:3.500A) removed outlier: 4.263A pdb=" N TYR J 132 " --> pdb=" O THR J 102 " (cutoff:3.500A) removed outlier: 6.456A pdb=" N ARG J 104 " --> pdb=" O SER J 130 " (cutoff:3.500A) removed outlier: 6.500A pdb=" N ALA J 126 " --> pdb=" O LYS J 108 " (cutoff:3.500A) removed outlier: 4.341A pdb=" N VAL J 110 " --> pdb=" O LYS J 124 " (cutoff:3.500A) removed outlier: 6.432A pdb=" N LYS J 124 " --> pdb=" O VAL J 110 " (cutoff:3.500A) Processing sheet with id=AP3, first strand: chain 'K' and resid 36 through 38 removed outlier: 3.648A pdb=" N GLU K 36 " --> pdb=" O ILE K 49 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N ILE K 49 " --> pdb=" O GLU K 36 " (cutoff:3.500A) Processing sheet with id=AP4, first strand: chain 'K' and resid 114 through 115 Processing sheet with id=AP5, first strand: chain 'K' and resid 142 through 143 Processing sheet with id=AP6, first strand: chain 'L' and resid 36 through 38 removed outlier: 3.647A pdb=" N GLU L 36 " --> pdb=" O ILE L 49 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N ILE L 49 " --> pdb=" O GLU L 36 " (cutoff:3.500A) Processing sheet with id=AP7, first strand: chain 'L' and resid 142 through 143 Processing sheet with id=AP8, first strand: chain 'I' and resid 7 through 13 removed outlier: 3.776A pdb=" N ASN I 9 " --> pdb=" O SER I 88 " (cutoff:3.500A) removed outlier: 4.535A pdb=" N VAL I 136 " --> pdb=" O PRO I 98 " (cutoff:3.500A) removed outlier: 6.803A pdb=" N VAL I 100 " --> pdb=" O LEU I 134 " (cutoff:3.500A) removed outlier: 4.686A pdb=" N LEU I 134 " --> pdb=" O VAL I 100 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N THR I 102 " --> pdb=" O TYR I 132 " (cutoff:3.500A) removed outlier: 4.263A pdb=" N TYR I 132 " --> pdb=" O THR I 102 " (cutoff:3.500A) removed outlier: 6.455A pdb=" N ARG I 104 " --> pdb=" O SER I 130 " (cutoff:3.500A) removed outlier: 6.499A pdb=" N ALA I 126 " --> pdb=" O LYS I 108 " (cutoff:3.500A) removed outlier: 4.342A pdb=" N VAL I 110 " --> pdb=" O LYS I 124 " (cutoff:3.500A) removed outlier: 6.431A pdb=" N LYS I 124 " --> pdb=" O VAL I 110 " (cutoff:3.500A) Processing sheet with id=AP9, first strand: chain 'I' and resid 57 through 62 removed outlier: 6.431A pdb=" N LYS I 124 " --> pdb=" O VAL I 110 " (cutoff:3.500A) removed outlier: 4.342A pdb=" N VAL I 110 " --> pdb=" O LYS I 124 " (cutoff:3.500A) removed outlier: 6.499A pdb=" N ALA I 126 " --> pdb=" O LYS I 108 " (cutoff:3.500A) removed outlier: 6.455A pdb=" N ARG I 104 " --> pdb=" O SER I 130 " (cutoff:3.500A) removed outlier: 4.263A pdb=" N TYR I 132 " --> pdb=" O THR I 102 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N THR I 102 " --> pdb=" O TYR I 132 " (cutoff:3.500A) removed outlier: 4.686A pdb=" N LEU I 134 " --> pdb=" O VAL I 100 " (cutoff:3.500A) removed outlier: 6.803A pdb=" N VAL I 100 " --> pdb=" O LEU I 134 " (cutoff:3.500A) removed outlier: 4.535A pdb=" N VAL I 136 " --> pdb=" O PRO I 98 " (cutoff:3.500A) Processing sheet with id=AQ1, first strand: chain 'I' and resid 36 through 38 removed outlier: 3.648A pdb=" N GLU I 36 " --> pdb=" O ILE I 49 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N ILE I 49 " --> pdb=" O GLU I 36 " (cutoff:3.500A) Processing sheet with id=AQ2, first strand: chain 'I' and resid 114 through 115 Processing sheet with id=AQ3, first strand: chain 'I' and resid 142 through 143 Processing sheet with id=AQ4, first strand: chain 'J' and resid 36 through 38 removed outlier: 3.647A pdb=" N GLU J 36 " --> pdb=" O ILE J 49 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ILE J 49 " --> pdb=" O GLU J 36 " (cutoff:3.500A) Processing sheet with id=AQ5, first strand: chain 'J' and resid 142 through 143 Processing sheet with id=AQ6, first strand: chain 't' and resid 152 through 153 removed outlier: 6.808A pdb=" N VAL t 161 " --> pdb=" O ARG t 197 " (cutoff:3.500A) Processing sheet with id=AQ7, first strand: chain 't' and resid 213 through 214 Processing sheet with id=AQ8, first strand: chain 'w' and resid 152 through 153 removed outlier: 6.808A pdb=" N VAL w 161 " --> pdb=" O ARG w 197 " (cutoff:3.500A) Processing sheet with id=AQ9, first strand: chain 'w' and resid 213 through 214 Processing sheet with id=AR1, first strand: chain 'x' and resid 152 through 153 removed outlier: 6.808A pdb=" N VAL x 161 " --> pdb=" O ARG x 197 " (cutoff:3.500A) Processing sheet with id=AR2, first strand: chain 'x' and resid 213 through 214 Processing sheet with id=AR3, first strand: chain 'u' and resid 152 through 153 removed outlier: 6.807A pdb=" N VAL u 161 " --> pdb=" O ARG u 197 " (cutoff:3.500A) Processing sheet with id=AR4, first strand: chain 'u' and resid 213 through 214 Processing sheet with id=AR5, first strand: chain 'v' and resid 152 through 153 removed outlier: 6.808A pdb=" N VAL v 161 " --> pdb=" O ARG v 197 " (cutoff:3.500A) Processing sheet with id=AR6, first strand: chain 'v' and resid 213 through 214 3076 hydrogen bonds defined for protein. 8400 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: 46.73 Time building geometry restraints manager: 32.19 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: 34930 1.34 - 1.46: 16851 1.46 - 1.58: 52979 1.58 - 1.69: 0 1.69 - 1.81: 498 Bond restraints: 105258 Sorted by residual: bond pdb=" C ARG x 192 " pdb=" N PRO x 193 " ideal model delta sigma weight residual 1.334 1.394 -0.060 2.34e-02 1.83e+03 6.62e+00 bond pdb=" C ARG v 192 " pdb=" N PRO v 193 " ideal model delta sigma weight residual 1.334 1.394 -0.060 2.34e-02 1.83e+03 6.60e+00 bond pdb=" C ARG t 192 " pdb=" N PRO t 193 " ideal model delta sigma weight residual 1.334 1.394 -0.060 2.34e-02 1.83e+03 6.53e+00 bond pdb=" C ARG s 192 " pdb=" N PRO s 193 " ideal model delta sigma weight residual 1.334 1.394 -0.060 2.34e-02 1.83e+03 6.53e+00 bond pdb=" C ARG u 192 " pdb=" N PRO u 193 " ideal model delta sigma weight residual 1.334 1.394 -0.060 2.34e-02 1.83e+03 6.51e+00 ... (remaining 105253 not shown) Histogram of bond angle deviations from ideal: 94.70 - 102.93: 535 102.93 - 111.15: 39777 111.15 - 119.38: 47895 119.38 - 127.61: 53971 127.61 - 135.84: 910 Bond angle restraints: 143088 Sorted by residual: angle pdb=" C VAL K 147 " pdb=" N ASN K 148 " pdb=" CA ASN K 148 " ideal model delta sigma weight residual 121.54 132.31 -10.77 1.91e+00 2.74e-01 3.18e+01 angle pdb=" C VAL L 147 " pdb=" N ASN L 148 " pdb=" CA ASN L 148 " ideal model delta sigma weight residual 121.54 132.30 -10.76 1.91e+00 2.74e-01 3.18e+01 angle pdb=" C VAL H 147 " pdb=" N ASN H 148 " pdb=" CA ASN H 148 " ideal model delta sigma weight residual 121.54 132.30 -10.76 1.91e+00 2.74e-01 3.17e+01 angle pdb=" C VAL G 147 " pdb=" N ASN G 148 " pdb=" CA ASN G 148 " ideal model delta sigma weight residual 121.54 132.30 -10.76 1.91e+00 2.74e-01 3.17e+01 angle pdb=" C VAL J 147 " pdb=" N ASN J 148 " pdb=" CA ASN J 148 " ideal model delta sigma weight residual 121.54 132.28 -10.74 1.91e+00 2.74e-01 3.16e+01 ... (remaining 143083 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.53: 60151 15.53 - 31.05: 2807 31.05 - 46.58: 540 46.58 - 62.10: 18 62.10 - 77.63: 84 Dihedral angle restraints: 63600 sinusoidal: 24654 harmonic: 38946 Sorted by residual: dihedral pdb=" CA HIS t 257 " pdb=" C HIS t 257 " pdb=" N VAL t 258 " pdb=" CA VAL t 258 " ideal model delta harmonic sigma weight residual -180.00 -151.48 -28.52 0 5.00e+00 4.00e-02 3.25e+01 dihedral pdb=" CA HIS w 257 " pdb=" C HIS w 257 " pdb=" N VAL w 258 " pdb=" CA VAL w 258 " ideal model delta harmonic sigma weight residual 180.00 -151.49 -28.51 0 5.00e+00 4.00e-02 3.25e+01 dihedral pdb=" CA HIS v 257 " pdb=" C HIS v 257 " pdb=" N VAL v 258 " pdb=" CA VAL v 258 " ideal model delta harmonic sigma weight residual -180.00 -151.50 -28.50 0 5.00e+00 4.00e-02 3.25e+01 ... (remaining 63597 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.068: 13145 0.068 - 0.136: 2758 0.136 - 0.204: 315 0.204 - 0.272: 61 0.272 - 0.339: 17 Chirality restraints: 16296 Sorted by residual: chirality pdb=" CB VAL L 150 " pdb=" CA VAL L 150 " pdb=" CG1 VAL L 150 " pdb=" CG2 VAL L 150 " both_signs ideal model delta sigma weight residual False -2.63 -2.29 -0.34 2.00e-01 2.50e+01 2.88e+00 chirality pdb=" CB VAL I 150 " pdb=" CA VAL I 150 " pdb=" CG1 VAL I 150 " pdb=" CG2 VAL I 150 " both_signs ideal model delta sigma weight residual False -2.63 -2.29 -0.34 2.00e-01 2.50e+01 2.87e+00 chirality pdb=" CB VAL K 150 " pdb=" CA VAL K 150 " pdb=" CG1 VAL K 150 " pdb=" CG2 VAL K 150 " both_signs ideal model delta sigma weight residual False -2.63 -2.29 -0.34 2.00e-01 2.50e+01 2.87e+00 ... (remaining 16293 not shown) Planarity restraints: 18954 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ALA C 198 " 0.044 5.00e-02 4.00e+02 6.73e-02 7.24e+00 pdb=" N PRO C 199 " -0.116 5.00e-02 4.00e+02 pdb=" CA PRO C 199 " 0.035 5.00e-02 4.00e+02 pdb=" CD PRO C 199 " 0.037 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ALA D 198 " 0.044 5.00e-02 4.00e+02 6.73e-02 7.24e+00 pdb=" N PRO D 199 " -0.116 5.00e-02 4.00e+02 pdb=" CA PRO D 199 " 0.035 5.00e-02 4.00e+02 pdb=" CD PRO D 199 " 0.037 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ALA E 198 " -0.044 5.00e-02 4.00e+02 6.72e-02 7.22e+00 pdb=" N PRO E 199 " 0.116 5.00e-02 4.00e+02 pdb=" CA PRO E 199 " -0.035 5.00e-02 4.00e+02 pdb=" CD PRO E 199 " -0.037 5.00e-02 4.00e+02 ... (remaining 18951 not shown) Histogram of nonbonded interaction distances: 2.21 - 2.75: 10951 2.75 - 3.28: 98555 3.28 - 3.82: 170203 3.82 - 4.36: 205269 4.36 - 4.90: 347760 Nonbonded interactions: 832738 Sorted by model distance: nonbonded pdb=" OG SER i 259 " pdb=" OD1 ASP i 277 " model vdw 2.206 2.440 nonbonded pdb=" OG SER g 259 " pdb=" OD1 ASP g 277 " model vdw 2.207 2.440 nonbonded pdb=" OG SER l 259 " pdb=" OD1 ASP l 277 " model vdw 2.207 2.440 nonbonded pdb=" OG SER j 259 " pdb=" OD1 ASP j 277 " model vdw 2.207 2.440 nonbonded pdb=" OG SER h 259 " pdb=" OD1 ASP h 277 " model vdw 2.207 2.440 ... (remaining 832733 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 '6' selection = chain '7' selection = chain '8' selection = chain '9' selection = chain 'Y' selection = chain 'Z' } ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' } ncs_group { reference = (chain 'G' and resid 3 through 166) selection = (chain 'H' and resid 3 through 166) selection = (chain 'I' and resid 3 through 166) selection = (chain 'J' and resid 3 through 166) selection = (chain 'K' and resid 3 through 166) selection = (chain 'L' and resid 3 through 166) selection = (chain 'S' and resid 3 through 166) selection = (chain 'T' and resid 3 through 166) selection = (chain 'U' and resid 3 through 166) selection = (chain 'V' and resid 3 through 166) selection = (chain 'W' and resid 3 through 166) selection = (chain 'X' and resid 3 through 166) } 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) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 294 5.16 5 C 65052 2.51 5 N 18306 2.21 5 O 19740 1.98 5 sf(0) = scattering factor at diffraction angle 0. Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.00 max=1.00 mean=0.94 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.620 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.070 Extract box with map and model: 16.240 Check model and map are aligned: 1.180 Convert atoms to be neutral: 0.660 Process input model: 203.230 Find NCS groups from input model: 7.730 Set up NCS constraints: 1.030 Set refine NCS operators: 0.000 Set scattering table: 0.020 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.210 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 234.010 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8061 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 0.060 105258 Z= 0.346 Angle : 0.951 11.096 143088 Z= 0.523 Chirality : 0.057 0.339 16296 Planarity : 0.007 0.067 18954 Dihedral : 10.090 77.629 38556 Min Nonbonded Distance : 2.206 Molprobity Statistics. All-atom Clashscore : 5.76 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.87 % Favored : 91.13 % Rotamer Outliers : 0.17 % 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: -5.11 (0.06), residues: 13488 helix: -4.60 (0.03), residues: 3900 sheet: -2.71 (0.10), residues: 2082 loop : -2.95 (0.06), residues: 7506 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26976 Ramachandran restraints generated. 13488 Oldfield, 0 Emsley, 13488 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26976 Ramachandran restraints generated. 13488 Oldfield, 0 Emsley, 13488 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3679 residues out of total 10698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 3661 time to evaluate : 8.914 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 18 outliers final: 10 residues processed: 3678 average time/residue: 0.9392 time to fit residues: 5831.1181 Evaluate side-chains 2361 residues out of total 10698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 2351 time to evaluate : 8.980 Switching outliers to nearest non-outliers outliers start: 10 outliers final: 0 residues processed: 10 average time/residue: 0.7058 time to fit residues: 25.9661 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1338 random chunks: chunk 1129 optimal weight: 10.0000 chunk 1014 optimal weight: 4.9990 chunk 562 optimal weight: 10.0000 chunk 346 optimal weight: 10.0000 chunk 684 optimal weight: 3.9990 chunk 541 optimal weight: 8.9990 chunk 1048 optimal weight: 0.9980 chunk 405 optimal weight: 20.0000 chunk 637 optimal weight: 3.9990 chunk 780 optimal weight: 2.9990 chunk 1215 optimal weight: 8.9990 overall best weight: 3.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** m 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 5 HIS M 44 ASN M 94 GLN M 133 HIS M 248 ASN M 252 ASN M 328 GLN M 350 GLN M 369 ASN S 37 GLN ** S 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 158 GLN 0 86 GLN ** 0 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 6 19 HIS h 150 GLN h 174 ASN ** h 262 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 19 HIS 8 19 HIS 9 19 HIS n 209 GLN q 209 GLN r 209 GLN o 209 GLN ** 1 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 86 GLN ** 5 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 5 GLN T 158 GLN W 5 GLN W 158 GLN X 5 GLN X 63 ASN X 158 GLN U 5 GLN U 37 GLN U 63 ASN U 158 GLN ** V 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 158 GLN N 5 HIS N 44 ASN N 94 GLN N 133 HIS N 369 ASN Q 5 HIS Q 44 ASN Q 94 GLN Q 160 ASN Q 328 GLN Q 369 ASN R 5 HIS R 328 GLN R 369 ASN O 5 HIS O 369 ASN P 5 HIS P 44 ASN P 94 GLN P 133 HIS P 347 GLN P 350 GLN P 369 ASN g 69 GLN g 71 GLN g 75 ASN g 150 GLN g 174 ASN l 69 GLN l 150 GLN l 174 ASN l 262 GLN k 150 GLN k 174 ASN ** k 262 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 69 GLN j 75 ASN j 150 GLN ** j 174 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 69 GLN i 150 GLN ** i 174 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 262 GLN s 84 GLN s 110 GLN s 209 GLN ** A 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 251 ASN A 327 ASN A 347 GLN ** G 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 327 ASN B 347 GLN ** E 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 327 ASN E 347 GLN ** E 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 94 GLN F 347 GLN ** C 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 327 ASN C 347 GLN D 251 ASN D 347 GLN ** H 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 158 GLN t 110 GLN t 140 HIS t 209 GLN w 84 GLN w 110 GLN w 209 GLN x 84 GLN x 122 GLN x 209 GLN x 279 GLN u 84 GLN u 122 GLN u 209 GLN u 279 GLN v 84 GLN v 140 HIS v 209 GLN Total number of N/Q/H flips: 109 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8239 moved from start: 0.2622 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.058 105258 Z= 0.289 Angle : 0.690 9.836 143088 Z= 0.358 Chirality : 0.046 0.236 16296 Planarity : 0.006 0.063 18954 Dihedral : 6.094 24.553 14850 Min Nonbonded Distance : 2.007 Molprobity Statistics. All-atom Clashscore : 10.88 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.02 % Favored : 91.98 % Rotamer Outliers : 3.24 % 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: -3.94 (0.06), residues: 13488 helix: -2.90 (0.06), residues: 4050 sheet: -2.32 (0.10), residues: 2220 loop : -2.53 (0.07), residues: 7218 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26976 Ramachandran restraints generated. 13488 Oldfield, 0 Emsley, 13488 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26976 Ramachandran restraints generated. 13488 Oldfield, 0 Emsley, 13488 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2933 residues out of total 10698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 346 poor density : 2587 time to evaluate : 8.959 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 346 outliers final: 215 residues processed: 2775 average time/residue: 0.9289 time to fit residues: 4467.5988 Evaluate side-chains 2438 residues out of total 10698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 215 poor density : 2223 time to evaluate : 8.899 Switching outliers to nearest non-outliers outliers start: 215 outliers final: 0 residues processed: 215 average time/residue: 0.7387 time to fit residues: 316.2364 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1338 random chunks: chunk 675 optimal weight: 10.0000 chunk 377 optimal weight: 20.0000 chunk 1011 optimal weight: 7.9990 chunk 827 optimal weight: 0.8980 chunk 335 optimal weight: 7.9990 chunk 1217 optimal weight: 30.0000 chunk 1314 optimal weight: 10.0000 chunk 1084 optimal weight: 8.9990 chunk 1207 optimal weight: 9.9990 chunk 414 optimal weight: 6.9990 chunk 976 optimal weight: 10.0000 overall best weight: 6.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: m 209 GLN m 240 GLN M 160 ASN M 248 ASN M 252 ASN M 328 GLN ** S 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 86 GLN ** 0 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 17 HIS h 150 GLN h 174 ASN h 249 GLN h 262 GLN b 17 HIS ** e 17 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 17 HIS c 17 HIS d 17 HIS n 240 GLN q 240 GLN r 240 GLN o 240 GLN ** 1 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 75 HIS ** 5 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 5 GLN W 5 GLN ** X 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 71 ASN ** U 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 44 ASN N 112 GLN N 347 GLN Q 44 ASN Q 112 GLN Q 160 ASN Q 328 GLN R 94 GLN R 137 GLN R 160 ASN R 350 GLN O 94 GLN O 160 ASN P 160 ASN g 69 GLN g 75 ASN g 150 GLN g 249 GLN g 262 GLN l 75 ASN l 150 GLN l 249 GLN k 150 GLN k 174 ASN k 249 GLN k 262 GLN j 75 ASN j 150 GLN ** j 174 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 249 GLN j 262 GLN i 75 ASN ** i 174 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 11 ASN ** A 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 327 ASN G 9 ASN ** G 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 158 GLN ** B 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 327 ASN ** E 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 327 ASN ** E 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 252 ASN ** C 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 327 ASN ** H 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 78 GLN H 158 GLN K 37 GLN ** K 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 158 GLN ** L 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 78 GLN ** L 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 78 GLN I 158 GLN ** J 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 70 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8390 moved from start: 0.3705 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.007 0.103 105258 Z= 0.476 Angle : 0.780 10.438 143088 Z= 0.401 Chirality : 0.050 0.216 16296 Planarity : 0.006 0.111 18954 Dihedral : 6.150 27.116 14850 Min Nonbonded Distance : 2.002 Molprobity Statistics. All-atom Clashscore : 12.52 Ramachandran Plot: Outliers : 0.01 % Allowed : 9.34 % Favored : 90.64 % Rotamer Outliers : 3.38 % 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: -3.28 (0.07), residues: 13488 helix: -1.91 (0.07), residues: 4170 sheet: -2.15 (0.10), residues: 2376 loop : -2.33 (0.07), residues: 6942 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26976 Ramachandran restraints generated. 13488 Oldfield, 0 Emsley, 13488 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26976 Ramachandran restraints generated. 13488 Oldfield, 0 Emsley, 13488 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2646 residues out of total 10698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 361 poor density : 2285 time to evaluate : 8.851 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 361 outliers final: 228 residues processed: 2504 average time/residue: 0.8986 time to fit residues: 3877.6190 Evaluate side-chains 2258 residues out of total 10698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 228 poor density : 2030 time to evaluate : 8.959 Switching outliers to nearest non-outliers outliers start: 228 outliers final: 0 residues processed: 228 average time/residue: 0.7174 time to fit residues: 323.6071 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1338 random chunks: chunk 1202 optimal weight: 8.9990 chunk 915 optimal weight: 2.9990 chunk 631 optimal weight: 6.9990 chunk 134 optimal weight: 0.7980 chunk 580 optimal weight: 0.9990 chunk 817 optimal weight: 3.9990 chunk 1221 optimal weight: 8.9990 chunk 1293 optimal weight: 10.0000 chunk 638 optimal weight: 10.0000 chunk 1157 optimal weight: 6.9990 chunk 348 optimal weight: 30.0000 overall best weight: 3.1588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: M 44 ASN M 77 GLN M 160 ASN M 328 GLN ** S 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 150 GLN b 60 GLN e 17 HIS ** 1 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 37 GLN U 63 ASN V 63 ASN R 160 ASN O 160 ASN P 44 ASN P 77 GLN P 160 ASN g 69 GLN g 75 ASN g 150 GLN g 249 GLN l 150 GLN l 249 GLN j 75 ASN j 150 GLN j 174 ASN i 75 ASN i 150 GLN i 174 ASN i 249 GLN i 261 ASN A 11 ASN A 94 GLN G 9 ASN ** G 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 78 GLN ** B 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 327 ASN ** E 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 327 ASN E 369 ASN F 327 ASN C 94 GLN H 37 GLN ** H 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 78 GLN ** K 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 158 GLN L 164 ASN I 37 GLN ** I 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 78 GLN I 164 ASN ** J 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 84 GLN Total number of N/Q/H flips: 46 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8350 moved from start: 0.3907 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.054 105258 Z= 0.264 Angle : 0.653 9.870 143088 Z= 0.336 Chirality : 0.046 0.218 16296 Planarity : 0.005 0.088 18954 Dihedral : 5.768 24.517 14850 Min Nonbonded Distance : 2.090 Molprobity Statistics. All-atom Clashscore : 11.88 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.34 % Favored : 91.66 % Rotamer Outliers : 2.53 % 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: -2.76 (0.07), residues: 13488 helix: -1.21 (0.08), residues: 4176 sheet: -2.05 (0.10), residues: 2304 loop : -2.12 (0.07), residues: 7008 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26976 Ramachandran restraints generated. 13488 Oldfield, 0 Emsley, 13488 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26976 Ramachandran restraints generated. 13488 Oldfield, 0 Emsley, 13488 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2462 residues out of total 10698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 270 poor density : 2192 time to evaluate : 8.928 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 270 outliers final: 149 residues processed: 2342 average time/residue: 0.9033 time to fit residues: 3659.4612 Evaluate side-chains 2141 residues out of total 10698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 149 poor density : 1992 time to evaluate : 9.308 Switching outliers to nearest non-outliers outliers start: 149 outliers final: 0 residues processed: 149 average time/residue: 0.7624 time to fit residues: 225.5035 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1338 random chunks: chunk 1077 optimal weight: 10.0000 chunk 734 optimal weight: 10.0000 chunk 18 optimal weight: 7.9990 chunk 962 optimal weight: 10.0000 chunk 533 optimal weight: 8.9990 chunk 1103 optimal weight: 1.9990 chunk 893 optimal weight: 0.8980 chunk 1 optimal weight: 6.9990 chunk 660 optimal weight: 10.0000 chunk 1160 optimal weight: 7.9990 chunk 326 optimal weight: 30.0000 overall best weight: 5.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: M 77 GLN ** M 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 137 GLN M 160 ASN M 328 GLN ** 0 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 150 GLN b 60 GLN n 209 GLN q 209 GLN r 90 ASN ** 1 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 63 ASN U 63 ASN V 63 ASN ** V 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 160 ASN O 160 ASN P 77 GLN ** P 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 160 ASN g 71 GLN g 75 ASN g 150 GLN g 249 GLN l 150 GLN k 33 ASN k 48 ASN j 75 ASN j 150 GLN ** i 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 11 ASN A 251 ASN G 9 ASN G 37 GLN G 71 ASN ** B 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 327 ASN F 327 ASN D 11 ASN D 251 ASN H 37 GLN ** H 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 78 GLN L 164 ASN I 78 GLN I 164 ASN J 9 ASN ** J 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 135 ASN Total number of N/Q/H flips: 41 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8394 moved from start: 0.4201 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.006 0.084 105258 Z= 0.377 Angle : 0.691 11.026 143088 Z= 0.354 Chirality : 0.047 0.264 16296 Planarity : 0.005 0.072 18954 Dihedral : 5.757 25.171 14850 Min Nonbonded Distance : 2.054 Molprobity Statistics. All-atom Clashscore : 12.01 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.26 % Favored : 90.74 % Rotamer Outliers : 2.63 % 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: -2.57 (0.07), residues: 13488 helix: -0.93 (0.08), residues: 4200 sheet: -2.00 (0.10), residues: 2370 loop : -2.08 (0.08), residues: 6918 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26976 Ramachandran restraints generated. 13488 Oldfield, 0 Emsley, 13488 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26976 Ramachandran restraints generated. 13488 Oldfield, 0 Emsley, 13488 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2338 residues out of total 10698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 281 poor density : 2057 time to evaluate : 9.548 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 281 outliers final: 166 residues processed: 2224 average time/residue: 0.9153 time to fit residues: 3513.3687 Evaluate side-chains 2159 residues out of total 10698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 166 poor density : 1993 time to evaluate : 8.991 Switching outliers to nearest non-outliers outliers start: 166 outliers final: 0 residues processed: 166 average time/residue: 0.7415 time to fit residues: 244.7403 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1338 random chunks: chunk 435 optimal weight: 5.9990 chunk 1164 optimal weight: 6.9990 chunk 255 optimal weight: 9.9990 chunk 759 optimal weight: 6.9990 chunk 319 optimal weight: 20.0000 chunk 1294 optimal weight: 0.0170 chunk 1074 optimal weight: 10.0000 chunk 599 optimal weight: 3.9990 chunk 107 optimal weight: 5.9990 chunk 428 optimal weight: 20.0000 chunk 679 optimal weight: 4.9990 overall best weight: 4.2026 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: m 209 GLN M 77 GLN ** M 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 160 ASN ** S 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 160 ASN ** O 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 160 ASN O 298 HIS P 77 GLN ** P 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 160 ASN g 75 ASN ** g 249 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 249 GLN j 75 ASN j 178 ASN j 249 GLN j 274 GLN i 75 ASN A 11 ASN A 327 ASN G 9 ASN G 148 ASN ** B 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 124 GLN B 327 ASN ** E 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 124 GLN F 327 ASN C 327 ASN D 11 ASN H 37 GLN ** H 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 78 GLN H 148 ASN K 37 GLN K 71 ASN ** K 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 78 GLN I 148 ASN I 164 ASN J 9 ASN ** J 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 34 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8387 moved from start: 0.4385 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.005 0.070 105258 Z= 0.320 Angle : 0.669 11.889 143088 Z= 0.343 Chirality : 0.046 0.277 16296 Planarity : 0.005 0.073 18954 Dihedral : 5.655 25.375 14850 Min Nonbonded Distance : 2.083 Molprobity Statistics. All-atom Clashscore : 12.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.93 % Favored : 91.07 % Rotamer Outliers : 2.29 % 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: -2.35 (0.07), residues: 13488 helix: -0.62 (0.08), residues: 4182 sheet: -2.01 (0.10), residues: 2346 loop : -1.98 (0.08), residues: 6960 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26976 Ramachandran restraints generated. 13488 Oldfield, 0 Emsley, 13488 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26976 Ramachandran restraints generated. 13488 Oldfield, 0 Emsley, 13488 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2327 residues out of total 10698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 245 poor density : 2082 time to evaluate : 9.121 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 245 outliers final: 134 residues processed: 2239 average time/residue: 0.9512 time to fit residues: 3684.7841 Evaluate side-chains 2092 residues out of total 10698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 134 poor density : 1958 time to evaluate : 8.939 Switching outliers to nearest non-outliers outliers start: 134 outliers final: 0 residues processed: 134 average time/residue: 0.7482 time to fit residues: 201.9668 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1338 random chunks: chunk 1248 optimal weight: 20.0000 chunk 145 optimal weight: 5.9990 chunk 737 optimal weight: 9.9990 chunk 945 optimal weight: 4.9990 chunk 732 optimal weight: 0.0030 chunk 1089 optimal weight: 9.9990 chunk 722 optimal weight: 2.9990 chunk 1289 optimal weight: 20.0000 chunk 807 optimal weight: 9.9990 chunk 786 optimal weight: 10.0000 chunk 595 optimal weight: 10.0000 overall best weight: 4.7998 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: M 77 GLN ** M 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 160 ASN M 350 GLN ** S 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 37 GLN ** U 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 137 GLN R 160 ASN ** O 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 137 GLN O 160 ASN P 77 GLN ** P 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 160 ASN ** g 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 75 ASN g 249 GLN g 274 GLN k 249 GLN j 75 ASN j 249 GLN G 9 ASN G 71 ASN ** B 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 124 GLN ** E 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 124 GLN F 327 ASN D 11 ASN D 350 GLN H 37 GLN ** H 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 71 ASN K 78 GLN ** L 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 78 GLN I 164 ASN J 9 ASN J 71 ASN J 78 GLN Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8405 moved from start: 0.4560 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.005 0.078 105258 Z= 0.357 Angle : 0.685 10.880 143088 Z= 0.351 Chirality : 0.047 0.272 16296 Planarity : 0.005 0.077 18954 Dihedral : 5.665 26.054 14850 Min Nonbonded Distance : 2.052 Molprobity Statistics. All-atom Clashscore : 12.22 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.30 % Favored : 90.70 % Rotamer Outliers : 2.10 % 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: -2.25 (0.07), residues: 13488 helix: -0.46 (0.08), residues: 4194 sheet: -1.99 (0.10), residues: 2400 loop : -1.95 (0.08), residues: 6894 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26976 Ramachandran restraints generated. 13488 Oldfield, 0 Emsley, 13488 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26976 Ramachandran restraints generated. 13488 Oldfield, 0 Emsley, 13488 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2292 residues out of total 10698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 224 poor density : 2068 time to evaluate : 9.252 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 224 outliers final: 134 residues processed: 2191 average time/residue: 0.9234 time to fit residues: 3485.8527 Evaluate side-chains 2143 residues out of total 10698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 134 poor density : 2009 time to evaluate : 8.905 Switching outliers to nearest non-outliers outliers start: 134 outliers final: 0 residues processed: 134 average time/residue: 0.7577 time to fit residues: 204.7370 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1338 random chunks: chunk 797 optimal weight: 0.5980 chunk 514 optimal weight: 0.9990 chunk 770 optimal weight: 1.9990 chunk 388 optimal weight: 8.9990 chunk 253 optimal weight: 0.9990 chunk 249 optimal weight: 0.7980 chunk 819 optimal weight: 9.9990 chunk 878 optimal weight: 9.9990 chunk 637 optimal weight: 0.0870 chunk 120 optimal weight: 20.0000 chunk 1013 optimal weight: 10.0000 overall best weight: 0.6962 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: M 77 GLN M 94 GLN M 160 ASN ** S 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 48 ASN ** 1 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 5 GLN T 63 ASN W 5 GLN W 63 ASN ** X 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 94 GLN ** Q 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 94 GLN R 160 ASN O 94 GLN O 160 ASN P 94 GLN P 160 ASN g 75 ASN k 150 GLN j 48 ASN j 249 GLN G 71 ASN B 94 GLN B 124 GLN E 94 GLN E 124 GLN F 298 HIS D 11 ASN H 37 GLN ** H 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 78 GLN ** L 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 78 GLN I 78 GLN J 78 GLN J 148 ASN Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8309 moved from start: 0.4556 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.002 0.041 105258 Z= 0.163 Angle : 0.613 12.183 143088 Z= 0.313 Chirality : 0.044 0.324 16296 Planarity : 0.005 0.074 18954 Dihedral : 5.274 24.174 14850 Min Nonbonded Distance : 2.116 Molprobity Statistics. All-atom Clashscore : 10.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.73 % Favored : 92.27 % Rotamer Outliers : 0.96 % 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: -1.92 (0.07), residues: 13488 helix: -0.09 (0.08), residues: 4218 sheet: -1.78 (0.11), residues: 2334 loop : -1.84 (0.08), residues: 6936 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26976 Ramachandran restraints generated. 13488 Oldfield, 0 Emsley, 13488 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26976 Ramachandran restraints generated. 13488 Oldfield, 0 Emsley, 13488 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2313 residues out of total 10698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 103 poor density : 2210 time to evaluate : 9.052 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 103 outliers final: 48 residues processed: 2265 average time/residue: 0.9498 time to fit residues: 3718.9597 Evaluate side-chains 2044 residues out of total 10698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 48 poor density : 1996 time to evaluate : 8.768 Switching outliers to nearest non-outliers outliers start: 48 outliers final: 0 residues processed: 48 average time/residue: 0.8376 time to fit residues: 85.5494 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1338 random chunks: chunk 1173 optimal weight: 8.9990 chunk 1235 optimal weight: 5.9990 chunk 1127 optimal weight: 0.9980 chunk 1201 optimal weight: 5.9990 chunk 723 optimal weight: 2.9990 chunk 523 optimal weight: 10.0000 chunk 943 optimal weight: 10.0000 chunk 368 optimal weight: 20.0000 chunk 1085 optimal weight: 7.9990 chunk 1136 optimal weight: 6.9990 chunk 1197 optimal weight: 0.4980 overall best weight: 3.2986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: m 135 ASN M 77 GLN M 160 ASN ** S 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 135 ASN ** 1 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 9 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 63 ASN X 148 ASN U 63 ASN U 148 ASN ** V 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 160 ASN O 160 ASN P 77 GLN P 137 GLN P 160 ASN g 75 ASN g 249 GLN g 261 ASN ** j 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 75 ASN j 249 GLN ** j 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 9 ASN B 124 GLN E 124 GLN ** H 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 78 GLN ** I 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 164 ASN J 9 ASN J 78 GLN Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8363 moved from start: 0.4658 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.056 105258 Z= 0.275 Angle : 0.653 11.397 143088 Z= 0.333 Chirality : 0.046 0.328 16296 Planarity : 0.005 0.074 18954 Dihedral : 5.286 24.370 14850 Min Nonbonded Distance : 2.107 Molprobity Statistics. All-atom Clashscore : 11.63 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.45 % Favored : 91.55 % Rotamer Outliers : 0.94 % 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: -1.85 (0.07), residues: 13488 helix: 0.05 (0.08), residues: 4188 sheet: -1.83 (0.10), residues: 2352 loop : -1.81 (0.08), residues: 6948 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26976 Ramachandran restraints generated. 13488 Oldfield, 0 Emsley, 13488 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26976 Ramachandran restraints generated. 13488 Oldfield, 0 Emsley, 13488 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2121 residues out of total 10698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 100 poor density : 2021 time to evaluate : 8.763 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 100 outliers final: 57 residues processed: 2073 average time/residue: 0.9195 time to fit residues: 3273.6217 Evaluate side-chains 1987 residues out of total 10698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 57 poor density : 1930 time to evaluate : 10.239 Switching outliers to nearest non-outliers outliers start: 57 outliers final: 0 residues processed: 57 average time/residue: 0.7369 time to fit residues: 91.3020 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1338 random chunks: chunk 789 optimal weight: 9.9990 chunk 1270 optimal weight: 0.9990 chunk 775 optimal weight: 10.0000 chunk 602 optimal weight: 9.9990 chunk 883 optimal weight: 10.0000 chunk 1332 optimal weight: 9.9990 chunk 1226 optimal weight: 9.9990 chunk 1061 optimal weight: 10.0000 chunk 110 optimal weight: 9.9990 chunk 819 optimal weight: 8.9990 chunk 650 optimal weight: 9.9990 overall best weight: 7.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: m 135 ASN ** M 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 249 GLN p 110 GLN ** 1 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 9 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 5 GLN ** T 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 5 GLN ** W 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 63 ASN U 63 ASN ** V 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 137 GLN R 160 ASN O 137 GLN O 160 ASN ** P 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 160 ASN j 178 ASN j 249 GLN ** j 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 135 ASN A 350 GLN B 124 GLN C 252 ASN C 327 ASN ** D 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 78 GLN ** L 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 148 ASN ** I 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 164 ASN Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8454 moved from start: 0.4971 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.008 0.119 105258 Z= 0.551 Angle : 0.812 20.270 143088 Z= 0.414 Chirality : 0.052 0.345 16296 Planarity : 0.006 0.077 18954 Dihedral : 5.908 26.523 14850 Min Nonbonded Distance : 1.993 Molprobity Statistics. All-atom Clashscore : 13.47 Ramachandran Plot: Outliers : 0.00 % Allowed : 10.04 % Favored : 89.96 % Rotamer Outliers : 0.85 % 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: -2.13 (0.07), residues: 13488 helix: -0.32 (0.08), residues: 4200 sheet: -1.84 (0.10), residues: 2280 loop : -1.96 (0.08), residues: 7008 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26976 Ramachandran restraints generated. 13488 Oldfield, 0 Emsley, 13488 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26976 Ramachandran restraints generated. 13488 Oldfield, 0 Emsley, 13488 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2163 residues out of total 10698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 91 poor density : 2072 time to evaluate : 8.958 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 91 outliers final: 62 residues processed: 2115 average time/residue: 0.9281 time to fit residues: 3366.2505 Evaluate side-chains 2039 residues out of total 10698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 62 poor density : 1977 time to evaluate : 8.703 Switching outliers to nearest non-outliers outliers start: 62 outliers final: 0 residues processed: 62 average time/residue: 0.7152 time to fit residues: 97.0148 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1338 random chunks: chunk 843 optimal weight: 7.9990 chunk 1130 optimal weight: 0.7980 chunk 325 optimal weight: 6.9990 chunk 978 optimal weight: 1.9990 chunk 156 optimal weight: 6.9990 chunk 294 optimal weight: 7.9990 chunk 1063 optimal weight: 6.9990 chunk 444 optimal weight: 0.9990 chunk 1091 optimal weight: 4.9990 chunk 134 optimal weight: 1.9990 chunk 195 optimal weight: 10.0000 overall best weight: 2.1588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: m 110 GLN ** M 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 48 ASN h 178 ASN h 249 GLN ** 1 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 9 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 37 GLN ** U 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 251 ASN ** Q 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 94 GLN R 160 ASN O 160 ASN ** P 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 350 GLN j 249 GLN ** j 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 9 ASN B 124 GLN E 124 GLN C 327 ASN ** H 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 78 GLN L 37 GLN L 78 GLN I 37 GLN I 78 GLN I 148 ASN ** I 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 164 ASN J 9 ASN J 37 GLN J 78 GLN Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3565 r_free = 0.3565 target = 0.149112 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3113 r_free = 0.3113 target = 0.113363 restraints weight = 136320.113| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3089 r_free = 0.3089 target = 0.111988 restraints weight = 148408.985| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3107 r_free = 0.3107 target = 0.113417 restraints weight = 133399.921| |-----------------------------------------------------------------------------| r_work (final): 0.3103 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8337 moved from start: 0.4930 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.047 105258 Z= 0.227 Angle : 0.666 11.817 143088 Z= 0.340 Chirality : 0.046 0.295 16296 Planarity : 0.005 0.073 18954 Dihedral : 5.500 25.195 14850 Min Nonbonded Distance : 2.086 Molprobity Statistics. All-atom Clashscore : 11.98 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.51 % Favored : 91.49 % Rotamer Outliers : 0.52 % 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: -1.86 (0.07), residues: 13488 helix: 0.05 (0.08), residues: 4146 sheet: -1.86 (0.10), residues: 2406 loop : -1.80 (0.08), residues: 6936 =============================================================================== Job complete usr+sys time: 46453.64 seconds wall clock time: 800 minutes 40.52 seconds (48040.52 seconds total)