Starting phenix.real_space_refine on Fri Feb 23 02:12:19 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6u5b_20643/02_2024/6u5b_20643.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6u5b_20643/02_2024/6u5b_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_20643/02_2024/6u5b_20643.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6u5b_20643/02_2024/6u5b_20643.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6u5b_20643/02_2024/6u5b_20643.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6u5b_20643/02_2024/6u5b_20643.pdb" } resolution = 3.5 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.000 sd= 0.009 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 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. 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: 0.24s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/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: 39.53, per 1000 atoms: 0.38 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: 29.43 Conformation dependent library (CDL) restraints added in 13.6 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: 8.63 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: 59.81 Time building geometry restraints manager: 32.58 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 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: 2.810 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.130 Extract box with map and model: 11.410 Check model and map are aligned: 1.160 Set scattering table: 0.780 Process input model: 225.350 Find NCS groups from input model: 5.820 Set up NCS constraints: 0.930 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.030 Load rotamer database and sin/cos tables:2.540 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 250.970 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7880 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 : 5.73 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.87 % Favored : 91.13 % Rotamer: Outliers : 0.17 % Allowed : 2.22 % Favored : 97.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -5.11 (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 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.003 TRP Q 218 HIS 0.019 0.002 HIS Y 19 PHE 0.025 0.003 PHE V 60 TYR 0.030 0.002 TYR N 264 ARG 0.009 0.001 ARG u 120 *********************** 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 : 8.327 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 REVERT: m 162 LEU cc_start: 0.6571 (tp) cc_final: 0.6303 (tp) REVERT: m 178 VAL cc_start: 0.6536 (t) cc_final: 0.6152 (t) REVERT: M 50 THR cc_start: 0.8235 (m) cc_final: 0.7431 (m) REVERT: M 73 TYR cc_start: 0.9211 (m-10) cc_final: 0.8689 (m-80) REVERT: M 102 ILE cc_start: 0.7265 (mm) cc_final: 0.7006 (mm) REVERT: M 203 TYR cc_start: 0.8889 (m-80) cc_final: 0.8574 (m-80) REVERT: M 270 ARG cc_start: 0.8556 (mtt-85) cc_final: 0.8314 (mtt180) REVERT: S 96 SER cc_start: 0.8776 (m) cc_final: 0.8331 (p) REVERT: 0 62 GLU cc_start: 0.9079 (mp0) cc_final: 0.8762 (mp0) REVERT: 0 66 ASN cc_start: 0.7885 (p0) cc_final: 0.7481 (p0) REVERT: a 21 SER cc_start: 0.9100 (m) cc_final: 0.8715 (t) REVERT: h 40 ARG cc_start: 0.7209 (ttm110) cc_final: 0.6875 (ptm160) REVERT: h 142 SER cc_start: 0.8597 (p) cc_final: 0.8380 (p) REVERT: h 187 ARG cc_start: 0.7858 (ptm-80) cc_final: 0.6945 (ptt180) REVERT: b 10 LEU cc_start: 0.8477 (mt) cc_final: 0.8251 (mt) REVERT: f 4 MET cc_start: 0.8471 (ptm) cc_final: 0.8265 (ptt) REVERT: f 94 SER cc_start: 0.9037 (p) cc_final: 0.8737 (p) REVERT: c 4 MET cc_start: 0.8386 (ptm) cc_final: 0.8173 (ptt) REVERT: c 94 SER cc_start: 0.8963 (p) cc_final: 0.8685 (p) REVERT: d 21 SER cc_start: 0.9105 (m) cc_final: 0.8825 (t) REVERT: 7 56 MET cc_start: 0.7239 (tpp) cc_final: 0.6718 (tpp) REVERT: Y 13 LEU cc_start: 0.8836 (tp) cc_final: 0.8507 (tp) REVERT: Y 56 MET cc_start: 0.7153 (tpp) cc_final: 0.6643 (tpp) REVERT: Z 56 MET cc_start: 0.7005 (tpp) cc_final: 0.6544 (tpp) REVERT: 8 56 MET cc_start: 0.6934 (tpp) cc_final: 0.6497 (tpp) REVERT: n 19 PHE cc_start: 0.9036 (t80) cc_final: 0.8738 (t80) REVERT: n 162 LEU cc_start: 0.6581 (tp) cc_final: 0.6239 (tp) REVERT: q 19 PHE cc_start: 0.9023 (t80) cc_final: 0.8726 (t80) REVERT: q 162 LEU cc_start: 0.6540 (tp) cc_final: 0.6163 (tp) REVERT: r 162 LEU cc_start: 0.6913 (tp) cc_final: 0.6467 (mp) REVERT: r 197 ARG cc_start: 0.5683 (ptt180) cc_final: 0.5369 (tmm160) REVERT: o 162 LEU cc_start: 0.6854 (tp) cc_final: 0.6425 (mp) REVERT: o 197 ARG cc_start: 0.5647 (ptt180) cc_final: 0.5351 (tmm160) REVERT: 1 113 GLU cc_start: 0.7705 (pm20) cc_final: 0.6781 (mm-30) REVERT: 4 34 ASP cc_start: 0.8332 (t0) cc_final: 0.8104 (t0) REVERT: 4 56 ASP cc_start: 0.8715 (m-30) cc_final: 0.7906 (m-30) REVERT: 4 113 GLU cc_start: 0.7717 (pm20) cc_final: 0.6886 (mm-30) REVERT: 5 34 ASP cc_start: 0.8238 (t0) cc_final: 0.8036 (t0) REVERT: 5 62 GLU cc_start: 0.9146 (mp0) cc_final: 0.8932 (mp0) REVERT: 5 66 ASN cc_start: 0.8004 (p0) cc_final: 0.7724 (p0) REVERT: 2 62 GLU cc_start: 0.9159 (mp0) cc_final: 0.8948 (mp0) REVERT: 2 66 ASN cc_start: 0.7988 (p0) cc_final: 0.7708 (p0) REVERT: 3 66 ASN cc_start: 0.8095 (p0) cc_final: 0.7809 (p0) REVERT: 3 113 GLU cc_start: 0.7538 (pm20) cc_final: 0.6593 (mm-30) REVERT: T 70 LEU cc_start: 0.9452 (mt) cc_final: 0.9242 (mp) REVERT: X 96 SER cc_start: 0.8527 (m) cc_final: 0.8142 (p) REVERT: U 96 SER cc_start: 0.8551 (m) cc_final: 0.8173 (p) REVERT: N 73 TYR cc_start: 0.9100 (m-10) cc_final: 0.8832 (m-80) REVERT: N 187 VAL cc_start: 0.9366 (p) cc_final: 0.9141 (t) REVERT: N 249 LEU cc_start: 0.8948 (tp) cc_final: 0.8401 (mt) REVERT: Q 73 TYR cc_start: 0.9036 (m-10) cc_final: 0.8829 (m-80) REVERT: Q 249 LEU cc_start: 0.8941 (tp) cc_final: 0.8390 (mt) REVERT: R 203 TYR cc_start: 0.9047 (m-80) cc_final: 0.8757 (m-80) REVERT: O 42 LYS cc_start: 0.8671 (mmtt) cc_final: 0.8272 (mttm) REVERT: O 203 TYR cc_start: 0.9036 (m-80) cc_final: 0.8793 (m-80) REVERT: O 249 LEU cc_start: 0.8805 (tp) cc_final: 0.8313 (mt) REVERT: O 328 GLN cc_start: 0.8794 (pt0) cc_final: 0.8544 (pt0) REVERT: P 42 LYS cc_start: 0.8863 (mmtt) cc_final: 0.8558 (mttm) REVERT: P 50 THR cc_start: 0.8146 (m) cc_final: 0.7412 (m) REVERT: P 73 TYR cc_start: 0.9141 (m-10) cc_final: 0.8694 (m-80) REVERT: P 102 ILE cc_start: 0.7157 (mm) cc_final: 0.6881 (mm) REVERT: P 203 TYR cc_start: 0.8886 (m-80) cc_final: 0.8576 (m-80) REVERT: P 249 LEU cc_start: 0.8875 (tp) cc_final: 0.8189 (mm) REVERT: g 40 ARG cc_start: 0.7161 (ttm110) cc_final: 0.6691 (ptp90) REVERT: g 55 GLU cc_start: 0.7692 (mp0) cc_final: 0.7427 (tm-30) REVERT: g 177 TYR cc_start: 0.8714 (m-80) cc_final: 0.8491 (m-80) REVERT: g 187 ARG cc_start: 0.8062 (ptm-80) cc_final: 0.6991 (ptt180) REVERT: g 227 GLU cc_start: 0.8796 (tm-30) cc_final: 0.8558 (tm-30) REVERT: l 40 ARG cc_start: 0.7239 (ttm110) cc_final: 0.6732 (ptm160) REVERT: l 99 LYS cc_start: 0.8267 (mmmt) cc_final: 0.8054 (mmtm) REVERT: l 187 ARG cc_start: 0.8009 (ptm-80) cc_final: 0.7045 (ptt180) REVERT: k 40 ARG cc_start: 0.7278 (ttm110) cc_final: 0.6987 (ptm160) REVERT: k 187 ARG cc_start: 0.7836 (ptm-80) cc_final: 0.6850 (ptt180) REVERT: j 40 ARG cc_start: 0.7110 (ttm110) cc_final: 0.6672 (ptp90) REVERT: j 55 GLU cc_start: 0.7673 (mp0) cc_final: 0.7384 (tm-30) REVERT: j 99 LYS cc_start: 0.8370 (mmmt) cc_final: 0.8045 (mmtp) REVERT: j 187 ARG cc_start: 0.8014 (ptm-80) cc_final: 0.6922 (ptt180) REVERT: j 227 GLU cc_start: 0.8753 (tm-30) cc_final: 0.8504 (tm-30) REVERT: i 40 ARG cc_start: 0.7283 (ttm110) cc_final: 0.6794 (ptm160) REVERT: i 55 GLU cc_start: 0.7513 (mp0) cc_final: 0.7292 (tm-30) REVERT: i 187 ARG cc_start: 0.8031 (ptm-80) cc_final: 0.7005 (ptt180) REVERT: A 333 ASN cc_start: 0.7128 (t0) cc_final: 0.6567 (p0) REVERT: G 68 GLU cc_start: 0.8586 (mp0) cc_final: 0.8291 (mp0) REVERT: B 136 GLN cc_start: 0.7746 (mm-40) cc_final: 0.7509 (mm-40) REVERT: E 51 SER cc_start: 0.8252 (t) cc_final: 0.8019 (p) REVERT: E 66 TYR cc_start: 0.9224 (t80) cc_final: 0.8847 (t80) REVERT: F 136 GLN cc_start: 0.7725 (mm-40) cc_final: 0.7450 (mm-40) REVERT: F 333 ASN cc_start: 0.7476 (t0) cc_final: 0.6844 (p0) REVERT: C 136 GLN cc_start: 0.7814 (mm-40) cc_final: 0.7522 (mm-40) REVERT: C 163 ASP cc_start: 0.8458 (m-30) cc_final: 0.8218 (m-30) REVERT: C 333 ASN cc_start: 0.7090 (t0) cc_final: 0.6392 (p0) REVERT: D 333 ASN cc_start: 0.7295 (t0) cc_final: 0.6612 (p0) REVERT: K 38 TYR cc_start: 0.9084 (t80) cc_final: 0.8764 (t80) REVERT: L 38 TYR cc_start: 0.9034 (t80) cc_final: 0.8557 (t80) REVERT: I 38 TYR cc_start: 0.9112 (t80) cc_final: 0.8559 (t80) REVERT: J 38 TYR cc_start: 0.9100 (t80) cc_final: 0.8831 (t80) REVERT: t 4 ASP cc_start: 0.8889 (p0) cc_final: 0.8128 (p0) REVERT: w 4 ASP cc_start: 0.8882 (p0) cc_final: 0.8169 (p0) REVERT: u 6 SER cc_start: 0.8717 (p) cc_final: 0.8158 (p) outliers start: 18 outliers final: 10 residues processed: 3678 average time/residue: 0.9755 time to fit residues: 6031.0428 Evaluate side-chains 2381 residues out of total 10698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 2371 time to evaluate : 8.418 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain s residue 200 VAL Chi-restraints excluded: chain A residue 7 VAL Chi-restraints excluded: chain B residue 7 VAL Chi-restraints excluded: chain E residue 7 VAL Chi-restraints excluded: chain F residue 7 VAL Chi-restraints excluded: chain C residue 7 VAL Chi-restraints excluded: chain D residue 7 VAL Chi-restraints excluded: chain t residue 200 VAL Chi-restraints excluded: chain w residue 200 VAL Chi-restraints excluded: chain v residue 200 VAL 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: 2.9990 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: 9.9990 overall best weight: 3.1988 ------------------------------------------------------------------------------- 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 86 GLN ** 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 328 GLN 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 71 GLN j 150 GLN j 174 ASN 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 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 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: 112 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8056 moved from start: 0.2590 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.055 105258 Z= 0.279 Angle : 0.681 10.045 143088 Z= 0.353 Chirality : 0.046 0.195 16296 Planarity : 0.006 0.061 18954 Dihedral : 6.098 27.069 14860 Min Nonbonded Distance : 1.986 Molprobity Statistics. All-atom Clashscore : 10.98 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.01 % Favored : 91.99 % Rotamer: Outliers : 3.21 % Allowed : 11.11 % Favored : 85.68 % 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: -3.91 (0.06), residues: 13488 helix: -2.85 (0.06), residues: 4068 sheet: -2.32 (0.10), residues: 2232 loop : -2.52 (0.07), residues: 7188 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP 4 59 HIS 0.008 0.001 HIS 6 19 PHE 0.021 0.002 PHE X 60 TYR 0.025 0.002 TYR Q 264 ARG 0.009 0.001 ARG D 196 *********************** 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 2923 residues out of total 10698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 343 poor density : 2580 time to evaluate : 8.602 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: M 73 TYR cc_start: 0.9137 (m-10) cc_final: 0.8716 (m-80) REVERT: S 96 SER cc_start: 0.8730 (m) cc_final: 0.8337 (p) REVERT: a 12 LEU cc_start: 0.8043 (pp) cc_final: 0.7799 (pp) REVERT: h 40 ARG cc_start: 0.7246 (ttm110) cc_final: 0.6829 (ptm160) REVERT: h 196 MET cc_start: 0.8209 (tpp) cc_final: 0.7956 (tpp) REVERT: f 4 MET cc_start: 0.8409 (ptm) cc_final: 0.8184 (ptt) REVERT: f 35 MET cc_start: 0.8839 (mmm) cc_final: 0.8568 (mmm) REVERT: f 94 SER cc_start: 0.8967 (p) cc_final: 0.8742 (p) REVERT: c 4 MET cc_start: 0.8405 (ptm) cc_final: 0.8119 (ptt) REVERT: c 12 LEU cc_start: 0.7551 (pp) cc_final: 0.7292 (pp) REVERT: c 35 MET cc_start: 0.8833 (mmm) cc_final: 0.8581 (mmm) REVERT: c 69 ARG cc_start: 0.7651 (mmm-85) cc_final: 0.7405 (mmm160) REVERT: 7 56 MET cc_start: 0.6698 (tpp) cc_final: 0.6323 (tpp) REVERT: Y 56 MET cc_start: 0.6588 (tpp) cc_final: 0.6166 (tpp) REVERT: Z 56 MET cc_start: 0.6737 (tpp) cc_final: 0.6327 (tpp) REVERT: 8 12 MET cc_start: 0.7173 (OUTLIER) cc_final: 0.6963 (mtt) REVERT: 8 56 MET cc_start: 0.6459 (tpp) cc_final: 0.6196 (tpp) REVERT: n 19 PHE cc_start: 0.8887 (t80) cc_final: 0.8504 (t80) REVERT: q 19 PHE cc_start: 0.8845 (t80) cc_final: 0.8488 (t80) REVERT: 5 62 GLU cc_start: 0.9261 (mp0) cc_final: 0.8933 (mp0) REVERT: 5 66 ASN cc_start: 0.7912 (p0) cc_final: 0.7565 (p0) REVERT: 5 113 GLU cc_start: 0.4739 (mm-30) cc_final: 0.4486 (mm-30) REVERT: 2 62 GLU cc_start: 0.9238 (mp0) cc_final: 0.8917 (mp0) REVERT: 2 66 ASN cc_start: 0.7968 (p0) cc_final: 0.7590 (p0) REVERT: 2 113 GLU cc_start: 0.4491 (mm-30) cc_final: 0.3657 (mm-30) REVERT: 3 66 ASN cc_start: 0.8243 (p0) cc_final: 0.7827 (p0) REVERT: 3 113 GLU cc_start: 0.6979 (pm20) cc_final: 0.6724 (mm-30) REVERT: T 147 VAL cc_start: 0.8842 (p) cc_final: 0.8495 (t) REVERT: W 70 LEU cc_start: 0.9466 (mt) cc_final: 0.9255 (mp) REVERT: X 96 SER cc_start: 0.8555 (m) cc_final: 0.8242 (p) REVERT: U 96 SER cc_start: 0.8548 (m) cc_final: 0.8241 (p) REVERT: U 139 ARG cc_start: 0.7695 (mtp85) cc_final: 0.7422 (mtp85) REVERT: Q 73 TYR cc_start: 0.9022 (m-10) cc_final: 0.8747 (m-80) REVERT: R 42 LYS cc_start: 0.8906 (mmtp) cc_final: 0.8293 (mttm) REVERT: R 94 GLN cc_start: 0.8219 (tp40) cc_final: 0.7751 (tp-100) REVERT: R 232 THR cc_start: 0.8147 (OUTLIER) cc_final: 0.7906 (m) REVERT: R 234 ARG cc_start: 0.7959 (mtm110) cc_final: 0.7755 (ttp80) REVERT: R 322 MET cc_start: 0.8269 (ttm) cc_final: 0.7950 (mmm) REVERT: O 42 LYS cc_start: 0.8782 (mmtt) cc_final: 0.8345 (mttm) REVERT: O 94 GLN cc_start: 0.8145 (tp40) cc_final: 0.7753 (tp-100) REVERT: O 232 THR cc_start: 0.8072 (OUTLIER) cc_final: 0.7814 (m) REVERT: O 322 MET cc_start: 0.8262 (ttm) cc_final: 0.7968 (mmm) REVERT: P 73 TYR cc_start: 0.9088 (m-10) cc_final: 0.8729 (m-80) REVERT: P 227 LYS cc_start: 0.7981 (mmtm) cc_final: 0.7725 (mmtm) REVERT: g 40 ARG cc_start: 0.7041 (ttm110) cc_final: 0.6630 (ptp90) REVERT: g 147 LEU cc_start: 0.9335 (OUTLIER) cc_final: 0.9108 (tp) REVERT: l 49 LEU cc_start: 0.7960 (mm) cc_final: 0.7603 (mp) REVERT: k 40 ARG cc_start: 0.7249 (ttm110) cc_final: 0.6869 (ptm160) REVERT: k 187 ARG cc_start: 0.7974 (ptm-80) cc_final: 0.6899 (ptt180) REVERT: j 40 ARG cc_start: 0.7069 (ttm110) cc_final: 0.6610 (ptp90) REVERT: j 71 GLN cc_start: 0.8067 (OUTLIER) cc_final: 0.7820 (mt0) REVERT: j 147 LEU cc_start: 0.9344 (OUTLIER) cc_final: 0.9107 (tp) REVERT: i 40 ARG cc_start: 0.7209 (ttm110) cc_final: 0.6730 (ptm160) REVERT: i 225 GLN cc_start: 0.8286 (tp40) cc_final: 0.7960 (tp40) REVERT: s 283 CYS cc_start: 0.7414 (t) cc_final: 0.6708 (m) REVERT: A 281 VAL cc_start: 0.9291 (t) cc_final: 0.9067 (m) REVERT: A 333 ASN cc_start: 0.7643 (t0) cc_final: 0.6888 (p0) REVERT: B 249 LEU cc_start: 0.8622 (mt) cc_final: 0.8419 (mt) REVERT: B 282 THR cc_start: 0.8839 (p) cc_final: 0.8635 (p) REVERT: B 291 MET cc_start: 0.8996 (mmm) cc_final: 0.8316 (mmm) REVERT: B 333 ASN cc_start: 0.7610 (t0) cc_final: 0.6993 (p0) REVERT: E 333 ASN cc_start: 0.7595 (t0) cc_final: 0.6989 (p0) REVERT: F 136 GLN cc_start: 0.7848 (mm-40) cc_final: 0.7580 (mm-40) REVERT: F 143 MET cc_start: 0.8787 (tpp) cc_final: 0.8563 (ttm) REVERT: F 333 ASN cc_start: 0.7870 (t0) cc_final: 0.7187 (p0) REVERT: C 143 MET cc_start: 0.8880 (tpp) cc_final: 0.8620 (ttt) REVERT: C 333 ASN cc_start: 0.7630 (t0) cc_final: 0.6875 (p0) REVERT: D 215 TYR cc_start: 0.7659 (m-80) cc_final: 0.7439 (m-80) REVERT: D 333 ASN cc_start: 0.7776 (t0) cc_final: 0.6930 (p0) REVERT: H 59 LYS cc_start: 0.8882 (mptt) cc_final: 0.8612 (mmtt) REVERT: K 38 TYR cc_start: 0.8885 (t80) cc_final: 0.8606 (t80) REVERT: L 25 SER cc_start: 0.9321 (t) cc_final: 0.9013 (p) REVERT: L 38 TYR cc_start: 0.8992 (t80) cc_final: 0.8239 (t80) REVERT: L 59 LYS cc_start: 0.8806 (mptt) cc_final: 0.8567 (mmtt) REVERT: J 38 TYR cc_start: 0.9088 (t80) cc_final: 0.8815 (t80) REVERT: J 59 LYS cc_start: 0.8604 (mptt) cc_final: 0.8385 (mmtt) REVERT: t 42 VAL cc_start: 0.9038 (t) cc_final: 0.8776 (m) REVERT: w 42 VAL cc_start: 0.8998 (t) cc_final: 0.8782 (m) REVERT: x 279 GLN cc_start: 0.6914 (mt0) cc_final: 0.6676 (mt0) REVERT: u 42 VAL cc_start: 0.8909 (t) cc_final: 0.8656 (m) REVERT: u 134 ARG cc_start: 0.7918 (mtm-85) cc_final: 0.7481 (mtp85) REVERT: u 279 GLN cc_start: 0.6872 (mt0) cc_final: 0.6612 (mt0) REVERT: v 137 TYR cc_start: 0.7644 (m-80) cc_final: 0.7404 (m-80) REVERT: v 283 CYS cc_start: 0.7369 (t) cc_final: 0.6762 (m) outliers start: 343 outliers final: 205 residues processed: 2774 average time/residue: 0.9619 time to fit residues: 4611.7408 Evaluate side-chains 2452 residues out of total 10698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 211 poor density : 2241 time to evaluate : 8.388 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain M residue 9 VAL Chi-restraints excluded: chain M residue 161 SER Chi-restraints excluded: chain M residue 236 VAL Chi-restraints excluded: chain M residue 248 ASN Chi-restraints excluded: chain M residue 353 VAL Chi-restraints excluded: chain M residue 362 VAL Chi-restraints excluded: chain S residue 3 ILE Chi-restraints excluded: chain S residue 33 VAL Chi-restraints excluded: chain S residue 100 VAL Chi-restraints excluded: chain S residue 106 LEU Chi-restraints excluded: chain S residue 130 SER Chi-restraints excluded: chain 0 residue 11 SER Chi-restraints excluded: chain 0 residue 129 LEU Chi-restraints excluded: chain a residue 90 ASP Chi-restraints excluded: chain a residue 94 SER Chi-restraints excluded: chain h residue 53 SER Chi-restraints excluded: chain h residue 137 SER Chi-restraints excluded: chain h residue 180 SER Chi-restraints excluded: chain b residue 15 LEU Chi-restraints excluded: chain b residue 38 GLU Chi-restraints excluded: chain b residue 53 GLU Chi-restraints excluded: chain b residue 77 SER Chi-restraints excluded: chain e residue 77 SER Chi-restraints excluded: chain f residue 15 LEU Chi-restraints excluded: chain f residue 38 GLU Chi-restraints excluded: chain f residue 90 ASP Chi-restraints excluded: chain c residue 38 GLU Chi-restraints excluded: chain c residue 77 SER Chi-restraints excluded: chain c residue 90 ASP Chi-restraints excluded: chain d residue 38 GLU Chi-restraints excluded: chain d residue 77 SER Chi-restraints excluded: chain d residue 90 ASP Chi-restraints excluded: chain 8 residue 3 THR Chi-restraints excluded: chain 8 residue 12 MET Chi-restraints excluded: chain q residue 166 LEU Chi-restraints excluded: chain r residue 42 VAL Chi-restraints excluded: chain r residue 166 LEU Chi-restraints excluded: chain o residue 42 VAL Chi-restraints excluded: chain p residue 166 LEU Chi-restraints excluded: chain 1 residue 11 SER Chi-restraints excluded: chain 1 residue 129 LEU Chi-restraints excluded: chain 1 residue 135 LEU Chi-restraints excluded: chain 4 residue 11 SER Chi-restraints excluded: chain 4 residue 129 LEU Chi-restraints excluded: chain 5 residue 11 SER Chi-restraints excluded: chain 2 residue 11 SER Chi-restraints excluded: chain 2 residue 29 LEU Chi-restraints excluded: chain 2 residue 53 ASP Chi-restraints excluded: chain 3 residue 11 SER Chi-restraints excluded: chain 3 residue 129 LEU Chi-restraints excluded: chain T residue 3 ILE Chi-restraints excluded: chain T residue 33 VAL Chi-restraints excluded: chain T residue 59 LYS Chi-restraints excluded: chain T residue 100 VAL Chi-restraints excluded: chain T residue 130 SER Chi-restraints excluded: chain W residue 3 ILE Chi-restraints excluded: chain W residue 33 VAL Chi-restraints excluded: chain W residue 59 LYS Chi-restraints excluded: chain W residue 96 SER Chi-restraints excluded: chain W residue 100 VAL Chi-restraints excluded: chain W residue 130 SER Chi-restraints excluded: chain X residue 100 VAL Chi-restraints excluded: chain X residue 103 LEU Chi-restraints excluded: chain X residue 130 SER Chi-restraints excluded: chain U residue 100 VAL Chi-restraints excluded: chain U residue 103 LEU Chi-restraints excluded: chain U residue 130 SER Chi-restraints excluded: chain V residue 33 VAL Chi-restraints excluded: chain V residue 96 SER Chi-restraints excluded: chain V residue 100 VAL Chi-restraints excluded: chain V residue 106 LEU Chi-restraints excluded: chain V residue 130 SER Chi-restraints excluded: chain N residue 44 ASN Chi-restraints excluded: chain N residue 182 ASP Chi-restraints excluded: chain N residue 276 SER Chi-restraints excluded: chain N residue 316 GLU Chi-restraints excluded: chain N residue 353 VAL Chi-restraints excluded: chain Q residue 8 THR Chi-restraints excluded: chain Q residue 11 ASN Chi-restraints excluded: chain Q residue 44 ASN Chi-restraints excluded: chain Q residue 182 ASP Chi-restraints excluded: chain Q residue 232 THR Chi-restraints excluded: chain Q residue 276 SER Chi-restraints excluded: chain Q residue 316 GLU Chi-restraints excluded: chain Q residue 353 VAL Chi-restraints excluded: chain Q residue 374 VAL Chi-restraints excluded: chain R residue 32 VAL Chi-restraints excluded: chain R residue 161 SER Chi-restraints excluded: chain R residue 232 THR Chi-restraints excluded: chain R residue 316 GLU Chi-restraints excluded: chain R residue 353 VAL Chi-restraints excluded: chain O residue 11 ASN Chi-restraints excluded: chain O residue 32 VAL Chi-restraints excluded: chain O residue 161 SER Chi-restraints excluded: chain O residue 232 THR Chi-restraints excluded: chain O residue 353 VAL Chi-restraints excluded: chain O residue 374 VAL Chi-restraints excluded: chain P residue 353 VAL Chi-restraints excluded: chain P residue 362 VAL Chi-restraints excluded: chain g residue 29 VAL Chi-restraints excluded: chain g residue 137 SER Chi-restraints excluded: chain g residue 147 LEU Chi-restraints excluded: chain g residue 180 SER Chi-restraints excluded: chain l residue 19 GLU Chi-restraints excluded: chain l residue 180 SER Chi-restraints excluded: chain k residue 53 SER Chi-restraints excluded: chain k residue 137 SER Chi-restraints excluded: chain k residue 180 SER Chi-restraints excluded: chain j residue 71 GLN Chi-restraints excluded: chain j residue 137 SER Chi-restraints excluded: chain j residue 147 LEU Chi-restraints excluded: chain j residue 180 SER Chi-restraints excluded: chain i residue 53 SER Chi-restraints excluded: chain i residue 137 SER Chi-restraints excluded: chain i residue 180 SER Chi-restraints excluded: chain s residue 44 SER Chi-restraints excluded: chain s residue 78 SER Chi-restraints excluded: chain s residue 117 LEU Chi-restraints excluded: chain s residue 187 ASN Chi-restraints excluded: chain s residue 200 VAL Chi-restraints excluded: chain s residue 209 GLN Chi-restraints excluded: chain s residue 238 SER Chi-restraints excluded: chain s residue 289 THR Chi-restraints excluded: chain A residue 7 VAL Chi-restraints excluded: chain A residue 32 VAL Chi-restraints excluded: chain A residue 54 ASP Chi-restraints excluded: chain A residue 83 VAL Chi-restraints excluded: chain A residue 96 SER Chi-restraints excluded: chain A residue 276 SER Chi-restraints excluded: chain A residue 341 ASP Chi-restraints excluded: chain G residue 25 SER Chi-restraints excluded: chain G residue 33 VAL Chi-restraints excluded: chain G residue 109 GLU Chi-restraints excluded: chain B residue 7 VAL Chi-restraints excluded: chain B residue 32 VAL Chi-restraints excluded: chain B residue 34 THR Chi-restraints excluded: chain B residue 54 ASP Chi-restraints excluded: chain B residue 83 VAL Chi-restraints excluded: chain B residue 96 SER Chi-restraints excluded: chain B residue 192 THR Chi-restraints excluded: chain B residue 276 SER Chi-restraints excluded: chain B residue 341 ASP Chi-restraints excluded: chain E residue 7 VAL Chi-restraints excluded: chain E residue 14 ILE Chi-restraints excluded: chain E residue 32 VAL Chi-restraints excluded: chain E residue 83 VAL Chi-restraints excluded: chain E residue 96 SER Chi-restraints excluded: chain E residue 276 SER Chi-restraints excluded: chain E residue 341 ASP Chi-restraints excluded: chain F residue 7 VAL Chi-restraints excluded: chain F residue 32 VAL Chi-restraints excluded: chain F residue 54 ASP Chi-restraints excluded: chain F residue 96 SER Chi-restraints excluded: chain F residue 181 VAL Chi-restraints excluded: chain F residue 341 ASP Chi-restraints excluded: chain F residue 383 LEU Chi-restraints excluded: chain C residue 7 VAL Chi-restraints excluded: chain C residue 10 THR Chi-restraints excluded: chain C residue 32 VAL Chi-restraints excluded: chain C residue 54 ASP Chi-restraints excluded: chain C residue 83 VAL Chi-restraints excluded: chain C residue 96 SER Chi-restraints excluded: chain C residue 341 ASP Chi-restraints excluded: chain C residue 383 LEU Chi-restraints excluded: chain D residue 7 VAL Chi-restraints excluded: chain D residue 32 VAL Chi-restraints excluded: chain D residue 54 ASP Chi-restraints excluded: chain D residue 83 VAL Chi-restraints excluded: chain D residue 96 SER Chi-restraints excluded: chain D residue 276 SER Chi-restraints excluded: chain D residue 341 ASP Chi-restraints excluded: chain H residue 102 THR Chi-restraints excluded: chain H residue 109 GLU Chi-restraints excluded: chain H residue 147 VAL Chi-restraints excluded: chain K residue 17 VAL Chi-restraints excluded: chain K residue 25 SER Chi-restraints excluded: chain K residue 102 THR Chi-restraints excluded: chain K residue 109 GLU Chi-restraints excluded: chain K residue 147 VAL Chi-restraints excluded: chain L residue 109 GLU Chi-restraints excluded: chain L residue 147 VAL Chi-restraints excluded: chain I residue 25 SER Chi-restraints excluded: chain I residue 109 GLU Chi-restraints excluded: chain I residue 147 VAL Chi-restraints excluded: chain t residue 164 SER Chi-restraints excluded: chain t residue 187 ASN Chi-restraints excluded: chain t residue 200 VAL Chi-restraints excluded: chain t residue 209 GLN Chi-restraints excluded: chain t residue 238 SER Chi-restraints excluded: chain t residue 289 THR Chi-restraints excluded: chain w residue 164 SER Chi-restraints excluded: chain w residue 187 ASN Chi-restraints excluded: chain w residue 200 VAL Chi-restraints excluded: chain w residue 209 GLN Chi-restraints excluded: chain w residue 226 ARG Chi-restraints excluded: chain w residue 238 SER Chi-restraints excluded: chain w residue 289 THR Chi-restraints excluded: chain x residue 4 ASP Chi-restraints excluded: chain x residue 163 ILE Chi-restraints excluded: chain x residue 238 SER Chi-restraints excluded: chain x residue 289 THR Chi-restraints excluded: chain u residue 4 ASP Chi-restraints excluded: chain u residue 44 SER Chi-restraints excluded: chain u residue 163 ILE Chi-restraints excluded: chain u residue 238 SER Chi-restraints excluded: chain u residue 289 THR Chi-restraints excluded: chain v residue 164 SER Chi-restraints excluded: chain v residue 200 VAL Chi-restraints excluded: chain v residue 209 GLN Chi-restraints excluded: chain v residue 238 SER Chi-restraints excluded: chain v residue 289 THR 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: 8.9990 chunk 827 optimal weight: 0.0470 chunk 335 optimal weight: 5.9990 chunk 1217 optimal weight: 30.0000 chunk 1314 optimal weight: 9.9990 chunk 1084 optimal weight: 10.0000 chunk 1207 optimal weight: 10.0000 chunk 414 optimal weight: 6.9990 chunk 976 optimal weight: 8.9990 overall best weight: 6.2086 ------------------------------------------------------------------------------- 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 252 ASN M 328 GLN ** S 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 148 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 249 GLN h 262 GLN b 17 HIS ** e 17 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 17 HIS ** c 17 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 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 86 GLN ** 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** W 5 GLN X 5 GLN ** X 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 71 ASN U 5 GLN U 63 ASN ** V 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 112 GLN Q 112 GLN Q 160 ASN Q 328 GLN R 137 GLN R 160 ASN R 350 GLN O 160 ASN P 160 ASN P 350 GLN g 69 GLN g 75 ASN g 150 GLN g 249 GLN g 262 GLN g 274 GLN l 33 ASN l 75 ASN l 150 GLN l 249 GLN k 150 GLN ** k 174 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 249 GLN k 262 GLN j 71 GLN j 75 ASN j 150 GLN j 249 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 ** I 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 78 GLN I 158 GLN J 9 ASN ** J 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 69 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8206 moved from start: 0.3583 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.097 105258 Z= 0.450 Angle : 0.759 10.161 143088 Z= 0.391 Chirality : 0.049 0.199 16296 Planarity : 0.006 0.066 18954 Dihedral : 6.126 30.895 14860 Min Nonbonded Distance : 1.921 Molprobity Statistics. All-atom Clashscore : 12.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.35 % Favored : 90.65 % Rotamer: Outliers : 4.64 % Allowed : 13.84 % Favored : 81.52 % 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: -3.25 (0.07), residues: 13488 helix: -1.87 (0.07), residues: 4194 sheet: -2.10 (0.10), residues: 2394 loop : -2.34 (0.07), residues: 6900 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP 1 55 HIS 0.008 0.001 HIS 0 144 PHE 0.039 0.003 PHE L 89 TYR 0.031 0.002 TYR N 264 ARG 0.011 0.001 ARG m 197 *********************** 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 2772 residues out of total 10698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 496 poor density : 2276 time to evaluate : 8.511 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: M 73 TYR cc_start: 0.9126 (m-10) cc_final: 0.8883 (m-80) REVERT: M 94 GLN cc_start: 0.8598 (tp40) cc_final: 0.8334 (tp-100) REVERT: M 234 ARG cc_start: 0.7797 (mtm110) cc_final: 0.7574 (ttp80) REVERT: S 59 LYS cc_start: 0.8976 (mmmt) cc_final: 0.8700 (mtmt) REVERT: 6 16 LEU cc_start: 0.8804 (mt) cc_final: 0.8559 (mt) REVERT: 6 56 MET cc_start: 0.7197 (tpp) cc_final: 0.6599 (tpp) REVERT: h 40 ARG cc_start: 0.7389 (ttm110) cc_final: 0.6831 (ptm160) REVERT: f 4 MET cc_start: 0.8401 (ptm) cc_final: 0.8194 (ptt) REVERT: f 42 LYS cc_start: 0.8929 (mttt) cc_final: 0.8711 (mttm) REVERT: f 69 ARG cc_start: 0.7828 (mmm-85) cc_final: 0.7558 (mmm160) REVERT: c 42 LYS cc_start: 0.8823 (mttt) cc_final: 0.8566 (mttm) REVERT: c 69 ARG cc_start: 0.7811 (mmm-85) cc_final: 0.7608 (mmm160) REVERT: 7 56 MET cc_start: 0.6677 (tpp) cc_final: 0.6269 (tpp) REVERT: Y 56 MET cc_start: 0.6639 (tpp) cc_final: 0.6181 (tpp) REVERT: Z 56 MET cc_start: 0.6716 (tpp) cc_final: 0.6104 (tpp) REVERT: 8 56 MET cc_start: 0.6608 (tpp) cc_final: 0.6163 (tpp) REVERT: 9 56 MET cc_start: 0.7014 (tpp) cc_final: 0.6492 (tpp) REVERT: 1 134 LEU cc_start: 0.8453 (tp) cc_final: 0.8225 (tp) REVERT: 4 64 LYS cc_start: 0.8159 (mttm) cc_final: 0.7956 (mtpp) REVERT: 4 134 LEU cc_start: 0.8438 (tp) cc_final: 0.8186 (tp) REVERT: 5 22 PRO cc_start: 0.8172 (Cg_endo) cc_final: 0.7864 (Cg_exo) REVERT: 5 62 GLU cc_start: 0.9279 (mp0) cc_final: 0.8991 (mp0) REVERT: 5 66 ASN cc_start: 0.8019 (p0) cc_final: 0.7685 (p0) REVERT: 5 113 GLU cc_start: 0.4498 (mm-30) cc_final: 0.3786 (mm-30) REVERT: 5 134 LEU cc_start: 0.8484 (tp) cc_final: 0.8247 (tp) REVERT: 2 22 PRO cc_start: 0.8127 (Cg_endo) cc_final: 0.7808 (Cg_exo) REVERT: 2 62 GLU cc_start: 0.9269 (mp0) cc_final: 0.8984 (mp0) REVERT: 2 66 ASN cc_start: 0.8101 (p0) cc_final: 0.7789 (p0) REVERT: 2 134 LEU cc_start: 0.8468 (tp) cc_final: 0.8243 (tp) REVERT: T 59 LYS cc_start: 0.8884 (OUTLIER) cc_final: 0.8491 (mtmt) REVERT: W 59 LYS cc_start: 0.8898 (OUTLIER) cc_final: 0.8501 (mtmt) REVERT: X 96 SER cc_start: 0.8794 (m) cc_final: 0.8440 (p) REVERT: U 59 LYS cc_start: 0.8834 (mmtt) cc_final: 0.8475 (mttt) REVERT: U 96 SER cc_start: 0.8737 (m) cc_final: 0.8423 (p) REVERT: U 147 VAL cc_start: 0.9059 (OUTLIER) cc_final: 0.8769 (t) REVERT: V 59 LYS cc_start: 0.8960 (mmmt) cc_final: 0.8656 (mtmt) REVERT: V 139 ARG cc_start: 0.8132 (mtp85) cc_final: 0.7866 (mtp85) REVERT: N 238 PHE cc_start: 0.8488 (p90) cc_final: 0.8125 (p90) REVERT: N 260 ARG cc_start: 0.6814 (OUTLIER) cc_final: 0.6167 (ptm-80) REVERT: Q 238 PHE cc_start: 0.8525 (p90) cc_final: 0.8209 (p90) REVERT: R 42 LYS cc_start: 0.8928 (mmtp) cc_final: 0.8363 (mttm) REVERT: R 94 GLN cc_start: 0.8267 (tp40) cc_final: 0.8044 (tp-100) REVERT: R 232 THR cc_start: 0.8417 (OUTLIER) cc_final: 0.8169 (m) REVERT: R 234 ARG cc_start: 0.8027 (mtm110) cc_final: 0.7807 (ttp80) REVERT: O 94 GLN cc_start: 0.8321 (tp40) cc_final: 0.8090 (tp-100) REVERT: O 232 THR cc_start: 0.8422 (OUTLIER) cc_final: 0.8143 (m) REVERT: O 234 ARG cc_start: 0.8034 (mtm110) cc_final: 0.7832 (ttp80) REVERT: O 322 MET cc_start: 0.8335 (ttm) cc_final: 0.8076 (mmm) REVERT: P 73 TYR cc_start: 0.9175 (m-10) cc_final: 0.8872 (m-80) REVERT: g 56 MET cc_start: 0.7425 (tpp) cc_final: 0.7182 (tpp) REVERT: g 187 ARG cc_start: 0.8205 (ptm-80) cc_final: 0.7196 (ptt180) REVERT: l 196 MET cc_start: 0.8077 (tpp) cc_final: 0.7840 (tpp) REVERT: l 272 ARG cc_start: 0.8552 (ptp-170) cc_final: 0.8155 (ptt180) REVERT: k 40 ARG cc_start: 0.7395 (ttm110) cc_final: 0.6863 (ptm160) REVERT: k 187 ARG cc_start: 0.8266 (ptm-80) cc_final: 0.7125 (ptt180) REVERT: k 204 LYS cc_start: 0.9069 (mmtp) cc_final: 0.8862 (mmtm) REVERT: k 226 LEU cc_start: 0.9433 (OUTLIER) cc_final: 0.9085 (tt) REVERT: j 16 ARG cc_start: 0.7974 (OUTLIER) cc_final: 0.7261 (mtm-85) REVERT: j 56 MET cc_start: 0.7432 (tpp) cc_final: 0.7196 (tpp) REVERT: j 187 ARG cc_start: 0.8201 (ptm-80) cc_final: 0.7153 (ptt180) REVERT: j 226 LEU cc_start: 0.9391 (tt) cc_final: 0.9173 (tp) REVERT: i 196 MET cc_start: 0.8086 (tpp) cc_final: 0.7825 (tpp) REVERT: i 272 ARG cc_start: 0.8529 (ptp-170) cc_final: 0.8141 (ptt180) REVERT: A 227 LYS cc_start: 0.8550 (mmtt) cc_final: 0.7892 (mtmt) REVERT: A 333 ASN cc_start: 0.8085 (t0) cc_final: 0.7176 (p0) REVERT: B 333 ASN cc_start: 0.8068 (t0) cc_final: 0.7283 (p0) REVERT: E 51 SER cc_start: 0.8446 (t) cc_final: 0.8109 (p) REVERT: E 333 ASN cc_start: 0.7823 (t0) cc_final: 0.7208 (p0) REVERT: F 51 SER cc_start: 0.8321 (t) cc_final: 0.8062 (p) REVERT: F 333 ASN cc_start: 0.8215 (t0) cc_final: 0.7342 (p0) REVERT: C 143 MET cc_start: 0.8968 (OUTLIER) cc_final: 0.8560 (ttm) REVERT: C 333 ASN cc_start: 0.8109 (t0) cc_final: 0.7357 (p0) REVERT: D 333 ASN cc_start: 0.8138 (t0) cc_final: 0.7353 (p0) REVERT: H 38 TYR cc_start: 0.8893 (t80) cc_final: 0.8633 (t80) REVERT: K 38 TYR cc_start: 0.8961 (t80) cc_final: 0.8671 (t80) REVERT: K 75 LEU cc_start: 0.8867 (OUTLIER) cc_final: 0.8446 (pp) REVERT: L 25 SER cc_start: 0.9326 (t) cc_final: 0.9095 (p) REVERT: L 38 TYR cc_start: 0.8971 (t80) cc_final: 0.8368 (t80) REVERT: I 38 TYR cc_start: 0.9005 (t80) cc_final: 0.8192 (t80) REVERT: w 42 VAL cc_start: 0.9094 (t) cc_final: 0.8888 (m) REVERT: w 113 SER cc_start: 0.8600 (t) cc_final: 0.8391 (p) REVERT: u 42 VAL cc_start: 0.9119 (t) cc_final: 0.8853 (m) REVERT: u 113 SER cc_start: 0.8784 (t) cc_final: 0.8563 (p) REVERT: v 283 CYS cc_start: 0.7319 (t) cc_final: 0.7033 (m) outliers start: 496 outliers final: 358 residues processed: 2567 average time/residue: 0.9098 time to fit residues: 4026.8654 Evaluate side-chains 2449 residues out of total 10698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 368 poor density : 2081 time to evaluate : 8.373 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain m residue 200 VAL Chi-restraints excluded: chain M residue 10 THR Chi-restraints excluded: chain M residue 50 THR Chi-restraints excluded: chain M residue 79 VAL Chi-restraints excluded: chain M residue 85 VAL Chi-restraints excluded: chain M residue 96 SER Chi-restraints excluded: chain M residue 182 ASP Chi-restraints excluded: chain M residue 187 VAL Chi-restraints excluded: chain M residue 192 THR Chi-restraints excluded: chain M residue 236 VAL Chi-restraints excluded: chain M residue 257 THR Chi-restraints excluded: chain M residue 309 THR Chi-restraints excluded: chain M residue 353 VAL Chi-restraints excluded: chain M residue 362 VAL Chi-restraints excluded: chain S residue 3 ILE Chi-restraints excluded: chain S residue 100 VAL Chi-restraints excluded: chain S residue 106 LEU Chi-restraints excluded: chain S residue 130 SER Chi-restraints excluded: chain 0 residue 3 SER Chi-restraints excluded: chain 0 residue 129 LEU Chi-restraints excluded: chain 0 residue 135 LEU Chi-restraints excluded: chain 0 residue 149 ASP Chi-restraints excluded: chain a residue 38 GLU Chi-restraints excluded: chain a residue 89 VAL Chi-restraints excluded: chain a residue 90 ASP Chi-restraints excluded: chain a residue 94 SER Chi-restraints excluded: chain 6 residue 32 LEU Chi-restraints excluded: chain 6 residue 49 LEU Chi-restraints excluded: chain h residue 19 GLU Chi-restraints excluded: chain h residue 180 SER Chi-restraints excluded: chain h residue 201 ILE Chi-restraints excluded: chain h residue 260 GLU Chi-restraints excluded: chain b residue 7 ARG Chi-restraints excluded: chain b residue 38 GLU Chi-restraints excluded: chain b residue 89 VAL Chi-restraints excluded: chain b residue 94 SER Chi-restraints excluded: chain e residue 38 GLU Chi-restraints excluded: chain e residue 89 VAL Chi-restraints excluded: chain f residue 38 GLU Chi-restraints excluded: chain f residue 47 VAL Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 90 ASP Chi-restraints excluded: chain f residue 91 LEU Chi-restraints excluded: chain f residue 96 VAL Chi-restraints excluded: chain f residue 98 GLU Chi-restraints excluded: chain c residue 38 GLU Chi-restraints excluded: chain c residue 77 SER Chi-restraints excluded: chain c residue 89 VAL Chi-restraints excluded: chain c residue 90 ASP Chi-restraints excluded: chain c residue 96 VAL Chi-restraints excluded: chain d residue 89 VAL Chi-restraints excluded: chain d residue 90 ASP Chi-restraints excluded: chain d residue 94 SER Chi-restraints excluded: chain 7 residue 49 LEU Chi-restraints excluded: chain 8 residue 3 THR Chi-restraints excluded: chain n residue 83 ASP Chi-restraints excluded: chain n residue 119 ASN Chi-restraints excluded: chain n residue 200 VAL Chi-restraints excluded: chain q residue 83 ASP Chi-restraints excluded: chain q residue 166 LEU Chi-restraints excluded: chain q residue 200 VAL Chi-restraints excluded: chain r residue 32 GLU Chi-restraints excluded: chain r residue 163 ILE Chi-restraints excluded: chain r residue 166 LEU Chi-restraints excluded: chain r residue 200 VAL Chi-restraints excluded: chain o residue 32 GLU Chi-restraints excluded: chain o residue 42 VAL Chi-restraints excluded: chain o residue 163 ILE Chi-restraints excluded: chain p residue 166 LEU Chi-restraints excluded: chain p residue 200 VAL Chi-restraints excluded: chain 1 residue 3 SER Chi-restraints excluded: chain 1 residue 11 SER Chi-restraints excluded: chain 1 residue 74 LEU Chi-restraints excluded: chain 1 residue 116 VAL Chi-restraints excluded: chain 1 residue 129 LEU Chi-restraints excluded: chain 1 residue 135 LEU Chi-restraints excluded: chain 4 residue 3 SER Chi-restraints excluded: chain 4 residue 11 SER Chi-restraints excluded: chain 4 residue 53 ASP Chi-restraints excluded: chain 4 residue 74 LEU Chi-restraints excluded: chain 4 residue 116 VAL Chi-restraints excluded: chain 4 residue 129 LEU Chi-restraints excluded: chain 5 residue 3 SER Chi-restraints excluded: chain 5 residue 11 SER Chi-restraints excluded: chain 5 residue 29 LEU Chi-restraints excluded: chain 5 residue 53 ASP Chi-restraints excluded: chain 2 residue 3 SER Chi-restraints excluded: chain 2 residue 11 SER Chi-restraints excluded: chain 2 residue 29 LEU Chi-restraints excluded: chain 2 residue 53 ASP Chi-restraints excluded: chain 2 residue 116 VAL Chi-restraints excluded: chain 3 residue 3 SER Chi-restraints excluded: chain 3 residue 11 SER Chi-restraints excluded: chain 3 residue 53 ASP Chi-restraints excluded: chain 3 residue 129 LEU Chi-restraints excluded: chain 3 residue 149 ASP Chi-restraints excluded: chain T residue 3 ILE Chi-restraints excluded: chain T residue 33 VAL Chi-restraints excluded: chain T residue 59 LYS Chi-restraints excluded: chain T residue 100 VAL Chi-restraints excluded: chain T residue 103 LEU Chi-restraints excluded: chain T residue 106 LEU Chi-restraints excluded: chain W residue 3 ILE Chi-restraints excluded: chain W residue 33 VAL Chi-restraints excluded: chain W residue 59 LYS Chi-restraints excluded: chain W residue 100 VAL Chi-restraints excluded: chain W residue 103 LEU Chi-restraints excluded: chain W residue 106 LEU Chi-restraints excluded: chain X residue 33 VAL Chi-restraints excluded: chain X residue 100 VAL Chi-restraints excluded: chain X residue 103 LEU Chi-restraints excluded: chain X residue 106 LEU Chi-restraints excluded: chain X residue 130 SER Chi-restraints excluded: chain U residue 33 VAL Chi-restraints excluded: chain U residue 100 VAL Chi-restraints excluded: chain U residue 103 LEU Chi-restraints excluded: chain U residue 106 LEU Chi-restraints excluded: chain U residue 147 VAL Chi-restraints excluded: chain V residue 3 ILE Chi-restraints excluded: chain V residue 33 VAL Chi-restraints excluded: chain V residue 100 VAL Chi-restraints excluded: chain V residue 106 LEU Chi-restraints excluded: chain V residue 130 SER Chi-restraints excluded: chain N residue 50 THR Chi-restraints excluded: chain N residue 79 VAL Chi-restraints excluded: chain N residue 96 SER Chi-restraints excluded: chain N residue 187 VAL Chi-restraints excluded: chain N residue 192 THR Chi-restraints excluded: chain N residue 229 VAL Chi-restraints excluded: chain N residue 257 THR Chi-restraints excluded: chain N residue 260 ARG Chi-restraints excluded: chain N residue 276 SER Chi-restraints excluded: chain N residue 316 GLU Chi-restraints excluded: chain N residue 353 VAL Chi-restraints excluded: chain N residue 374 VAL Chi-restraints excluded: chain Q residue 11 ASN Chi-restraints excluded: chain Q residue 50 THR Chi-restraints excluded: chain Q residue 79 VAL Chi-restraints excluded: chain Q residue 96 SER Chi-restraints excluded: chain Q residue 192 THR Chi-restraints excluded: chain Q residue 229 VAL Chi-restraints excluded: chain Q residue 232 THR Chi-restraints excluded: chain Q residue 257 THR Chi-restraints excluded: chain Q residue 276 SER Chi-restraints excluded: chain Q residue 353 VAL Chi-restraints excluded: chain Q residue 374 VAL Chi-restraints excluded: chain R residue 10 THR Chi-restraints excluded: chain R residue 32 VAL Chi-restraints excluded: chain R residue 50 THR Chi-restraints excluded: chain R residue 85 VAL Chi-restraints excluded: chain R residue 161 SER Chi-restraints excluded: chain R residue 182 ASP Chi-restraints excluded: chain R residue 192 THR Chi-restraints excluded: chain R residue 229 VAL Chi-restraints excluded: chain R residue 232 THR Chi-restraints excluded: chain R residue 257 THR Chi-restraints excluded: chain R residue 276 SER Chi-restraints excluded: chain R residue 302 VAL Chi-restraints excluded: chain R residue 314 VAL Chi-restraints excluded: chain R residue 316 GLU Chi-restraints excluded: chain R residue 353 VAL Chi-restraints excluded: chain R residue 362 VAL Chi-restraints excluded: chain O residue 10 THR Chi-restraints excluded: chain O residue 11 ASN Chi-restraints excluded: chain O residue 32 VAL Chi-restraints excluded: chain O residue 50 THR Chi-restraints excluded: chain O residue 85 VAL Chi-restraints excluded: chain O residue 161 SER Chi-restraints excluded: chain O residue 182 ASP Chi-restraints excluded: chain O residue 192 THR Chi-restraints excluded: chain O residue 229 VAL Chi-restraints excluded: chain O residue 232 THR Chi-restraints excluded: chain O residue 257 THR Chi-restraints excluded: chain O residue 276 SER Chi-restraints excluded: chain O residue 302 VAL Chi-restraints excluded: chain O residue 314 VAL Chi-restraints excluded: chain O residue 353 VAL Chi-restraints excluded: chain O residue 362 VAL Chi-restraints excluded: chain O residue 374 VAL Chi-restraints excluded: chain P residue 10 THR Chi-restraints excluded: chain P residue 50 THR Chi-restraints excluded: chain P residue 54 ASP Chi-restraints excluded: chain P residue 79 VAL Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 96 SER Chi-restraints excluded: chain P residue 161 SER Chi-restraints excluded: chain P residue 182 ASP Chi-restraints excluded: chain P residue 187 VAL Chi-restraints excluded: chain P residue 192 THR Chi-restraints excluded: chain P residue 257 THR Chi-restraints excluded: chain P residue 309 THR Chi-restraints excluded: chain P residue 353 VAL Chi-restraints excluded: chain P residue 362 VAL Chi-restraints excluded: chain g residue 29 VAL Chi-restraints excluded: chain g residue 137 SER Chi-restraints excluded: chain g residue 147 LEU Chi-restraints excluded: chain g residue 180 SER Chi-restraints excluded: chain g residue 227 GLU Chi-restraints excluded: chain l residue 19 GLU Chi-restraints excluded: chain l residue 180 SER Chi-restraints excluded: chain l residue 201 ILE Chi-restraints excluded: chain l residue 226 LEU Chi-restraints excluded: chain k residue 19 GLU Chi-restraints excluded: chain k residue 180 SER Chi-restraints excluded: chain k residue 201 ILE Chi-restraints excluded: chain k residue 226 LEU Chi-restraints excluded: chain k residue 260 GLU Chi-restraints excluded: chain j residue 16 ARG Chi-restraints excluded: chain j residue 29 VAL Chi-restraints excluded: chain j residue 137 SER Chi-restraints excluded: chain j residue 147 LEU Chi-restraints excluded: chain j residue 180 SER Chi-restraints excluded: chain j residue 227 GLU Chi-restraints excluded: chain i residue 150 GLN Chi-restraints excluded: chain i residue 180 SER Chi-restraints excluded: chain i residue 201 ILE Chi-restraints excluded: chain i residue 226 LEU Chi-restraints excluded: chain s residue 44 SER Chi-restraints excluded: chain s residue 74 LEU Chi-restraints excluded: chain s residue 78 SER Chi-restraints excluded: chain s residue 117 LEU Chi-restraints excluded: chain s residue 187 ASN Chi-restraints excluded: chain s residue 200 VAL Chi-restraints excluded: chain s residue 238 SER Chi-restraints excluded: chain s residue 289 THR Chi-restraints excluded: chain A residue 7 VAL Chi-restraints excluded: chain A residue 32 VAL Chi-restraints excluded: chain A residue 54 ASP Chi-restraints excluded: chain A residue 83 VAL Chi-restraints excluded: chain A residue 96 SER Chi-restraints excluded: chain A residue 192 THR Chi-restraints excluded: chain A residue 259 ILE Chi-restraints excluded: chain A residue 276 SER Chi-restraints excluded: chain A residue 294 ILE Chi-restraints excluded: chain A residue 341 ASP Chi-restraints excluded: chain A residue 353 VAL Chi-restraints excluded: chain A residue 362 VAL Chi-restraints excluded: chain A residue 383 LEU Chi-restraints excluded: chain G residue 17 VAL Chi-restraints excluded: chain G residue 25 SER Chi-restraints excluded: chain G residue 33 VAL Chi-restraints excluded: chain G residue 82 ASN Chi-restraints excluded: chain G residue 106 LEU Chi-restraints excluded: chain G residue 109 GLU Chi-restraints excluded: chain G residue 162 MET Chi-restraints excluded: chain B residue 7 VAL Chi-restraints excluded: chain B residue 32 VAL Chi-restraints excluded: chain B residue 34 THR Chi-restraints excluded: chain B residue 54 ASP Chi-restraints excluded: chain B residue 83 VAL Chi-restraints excluded: chain B residue 96 SER Chi-restraints excluded: chain B residue 176 LYS Chi-restraints excluded: chain B residue 192 THR Chi-restraints excluded: chain B residue 229 VAL Chi-restraints excluded: chain B residue 276 SER Chi-restraints excluded: chain B residue 362 VAL Chi-restraints excluded: chain B residue 375 THR Chi-restraints excluded: chain E residue 7 VAL Chi-restraints excluded: chain E residue 14 ILE Chi-restraints excluded: chain E residue 32 VAL Chi-restraints excluded: chain E residue 54 ASP Chi-restraints excluded: chain E residue 65 ILE Chi-restraints excluded: chain E residue 79 VAL Chi-restraints excluded: chain E residue 83 VAL Chi-restraints excluded: chain E residue 259 ILE Chi-restraints excluded: chain E residue 276 SER Chi-restraints excluded: chain E residue 353 VAL Chi-restraints excluded: chain E residue 362 VAL Chi-restraints excluded: chain E residue 375 THR Chi-restraints excluded: chain F residue 7 VAL Chi-restraints excluded: chain F residue 32 VAL Chi-restraints excluded: chain F residue 34 THR Chi-restraints excluded: chain F residue 54 ASP Chi-restraints excluded: chain F residue 116 ASP Chi-restraints excluded: chain F residue 259 ILE Chi-restraints excluded: chain F residue 341 ASP Chi-restraints excluded: chain F residue 353 VAL Chi-restraints excluded: chain F residue 374 VAL Chi-restraints excluded: chain C residue 7 VAL Chi-restraints excluded: chain C residue 10 THR Chi-restraints excluded: chain C residue 32 VAL Chi-restraints excluded: chain C residue 54 ASP Chi-restraints excluded: chain C residue 79 VAL Chi-restraints excluded: chain C residue 96 SER Chi-restraints excluded: chain C residue 116 ASP Chi-restraints excluded: chain C residue 143 MET Chi-restraints excluded: chain C residue 161 SER Chi-restraints excluded: chain C residue 192 THR Chi-restraints excluded: chain C residue 259 ILE Chi-restraints excluded: chain C residue 353 VAL Chi-restraints excluded: chain C residue 375 THR Chi-restraints excluded: chain D residue 7 VAL Chi-restraints excluded: chain D residue 32 VAL Chi-restraints excluded: chain D residue 34 THR Chi-restraints excluded: chain D residue 54 ASP Chi-restraints excluded: chain D residue 83 VAL Chi-restraints excluded: chain D residue 141 THR Chi-restraints excluded: chain D residue 227 LYS Chi-restraints excluded: chain D residue 229 VAL Chi-restraints excluded: chain D residue 259 ILE Chi-restraints excluded: chain D residue 276 SER Chi-restraints excluded: chain D residue 294 ILE Chi-restraints excluded: chain D residue 353 VAL Chi-restraints excluded: chain D residue 362 VAL Chi-restraints excluded: chain D residue 383 LEU Chi-restraints excluded: chain H residue 25 SER Chi-restraints excluded: chain H residue 78 GLN Chi-restraints excluded: chain H residue 82 ASN Chi-restraints excluded: chain H residue 102 THR Chi-restraints excluded: chain H residue 106 LEU Chi-restraints excluded: chain H residue 109 GLU Chi-restraints excluded: chain H residue 147 VAL Chi-restraints excluded: chain K residue 25 SER Chi-restraints excluded: chain K residue 75 LEU Chi-restraints excluded: chain K residue 82 ASN Chi-restraints excluded: chain K residue 102 THR Chi-restraints excluded: chain K residue 106 LEU Chi-restraints excluded: chain K residue 109 GLU Chi-restraints excluded: chain K residue 147 VAL Chi-restraints excluded: chain L residue 47 VAL Chi-restraints excluded: chain L residue 75 LEU Chi-restraints excluded: chain L residue 82 ASN Chi-restraints excluded: chain L residue 109 GLU Chi-restraints excluded: chain L residue 147 VAL Chi-restraints excluded: chain I residue 3 ILE Chi-restraints excluded: chain I residue 25 SER Chi-restraints excluded: chain I residue 47 VAL Chi-restraints excluded: chain I residue 82 ASN Chi-restraints excluded: chain I residue 106 LEU Chi-restraints excluded: chain I residue 109 GLU Chi-restraints excluded: chain I residue 147 VAL Chi-restraints excluded: chain J residue 3 ILE Chi-restraints excluded: chain J residue 17 VAL Chi-restraints excluded: chain J residue 25 SER Chi-restraints excluded: chain J residue 82 ASN Chi-restraints excluded: chain J residue 106 LEU Chi-restraints excluded: chain J residue 109 GLU Chi-restraints excluded: chain t residue 4 ASP Chi-restraints excluded: chain t residue 44 SER Chi-restraints excluded: chain t residue 134 ARG Chi-restraints excluded: chain t residue 162 LEU Chi-restraints excluded: chain t residue 187 ASN Chi-restraints excluded: chain t residue 200 VAL Chi-restraints excluded: chain t residue 238 SER Chi-restraints excluded: chain w residue 4 ASP Chi-restraints excluded: chain w residue 44 SER Chi-restraints excluded: chain w residue 134 ARG Chi-restraints excluded: chain w residue 187 ASN Chi-restraints excluded: chain w residue 200 VAL Chi-restraints excluded: chain w residue 226 ARG Chi-restraints excluded: chain w residue 238 SER Chi-restraints excluded: chain x residue 4 ASP Chi-restraints excluded: chain x residue 18 ASP Chi-restraints excluded: chain x residue 39 THR Chi-restraints excluded: chain x residue 44 SER Chi-restraints excluded: chain x residue 163 ILE Chi-restraints excluded: chain x residue 187 ASN Chi-restraints excluded: chain x residue 289 THR Chi-restraints excluded: chain u residue 44 SER Chi-restraints excluded: chain u residue 163 ILE Chi-restraints excluded: chain u residue 187 ASN Chi-restraints excluded: chain u residue 289 THR Chi-restraints excluded: chain v residue 4 ASP Chi-restraints excluded: chain v residue 44 SER Chi-restraints excluded: chain v residue 78 SER Chi-restraints excluded: chain v residue 187 ASN Chi-restraints excluded: chain v residue 200 VAL Chi-restraints excluded: chain v residue 289 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1338 random chunks: chunk 1202 optimal weight: 30.0000 chunk 915 optimal weight: 1.9990 chunk 631 optimal weight: 3.9990 chunk 134 optimal weight: 0.9990 chunk 580 optimal weight: 2.9990 chunk 817 optimal weight: 8.9990 chunk 1221 optimal weight: 6.9990 chunk 1293 optimal weight: 2.9990 chunk 638 optimal weight: 8.9990 chunk 1157 optimal weight: 1.9990 chunk 348 optimal weight: 30.0000 overall best weight: 2.1990 ------------------------------------------------------------------------------- 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 S 63 ASN ** 0 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 150 GLN ** e 17 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 17 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** ** T 148 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 5 GLN ** X 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 5 GLN U 37 GLN ** U 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 347 GLN Q 328 GLN R 160 ASN O 160 ASN P 77 GLN P 160 ASN g 69 GLN g 75 ASN g 150 GLN g 249 GLN l 75 ASN l 150 GLN l 249 GLN ** l 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 150 GLN j 71 GLN j 75 ASN j 150 GLN j 178 ASN i 75 ASN i 174 ASN ** i 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 209 GLN A 94 GLN G 9 ASN ** G 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 327 ASN E 369 ASN F 327 ASN C 94 GLN D 251 ASN H 37 GLN ** H 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 78 GLN ** L 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 164 ASN I 37 GLN ** I 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 78 GLN ** J 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 84 GLN v 110 GLN v 209 GLN Total number of N/Q/H flips: 44 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8145 moved from start: 0.3766 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 105258 Z= 0.215 Angle : 0.622 10.247 143088 Z= 0.320 Chirality : 0.044 0.198 16296 Planarity : 0.005 0.065 18954 Dihedral : 5.660 27.158 14860 Min Nonbonded Distance : 2.092 Molprobity Statistics. All-atom Clashscore : 11.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.87 % Favored : 92.13 % Rotamer: Outliers : 4.13 % Allowed : 16.43 % Favored : 79.43 % 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: -2.68 (0.07), residues: 13488 helix: -1.12 (0.08), residues: 4164 sheet: -2.02 (0.10), residues: 2364 loop : -2.09 (0.07), residues: 6960 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP 5 55 HIS 0.005 0.001 HIS Z 19 PHE 0.018 0.002 PHE I 60 TYR 0.016 0.001 TYR o 56 ARG 0.013 0.000 ARG N 234 *********************** 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 2650 residues out of total 10698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 442 poor density : 2208 time to evaluate : 10.264 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: M 73 TYR cc_start: 0.9109 (m-10) cc_final: 0.8845 (m-80) REVERT: M 94 GLN cc_start: 0.8517 (tp40) cc_final: 0.8173 (tp-100) REVERT: M 229 VAL cc_start: 0.8189 (OUTLIER) cc_final: 0.7948 (t) REVERT: S 59 LYS cc_start: 0.8713 (mmmt) cc_final: 0.8401 (mtmt) REVERT: h 40 ARG cc_start: 0.7403 (ttm110) cc_final: 0.6850 (ptm160) REVERT: h 187 ARG cc_start: 0.8094 (ptm-80) cc_final: 0.7048 (ptt180) REVERT: f 69 ARG cc_start: 0.7681 (mmm-85) cc_final: 0.7469 (mmm160) REVERT: c 69 ARG cc_start: 0.7816 (mmm-85) cc_final: 0.7549 (mmm160) REVERT: 7 56 MET cc_start: 0.6554 (tpp) cc_final: 0.6109 (tpp) REVERT: Y 56 MET cc_start: 0.6493 (tpp) cc_final: 0.6037 (tpp) REVERT: Z 17 CYS cc_start: 0.8430 (m) cc_final: 0.8171 (m) REVERT: Z 56 MET cc_start: 0.6629 (tpp) cc_final: 0.6155 (tpp) REVERT: 8 56 MET cc_start: 0.6562 (tpp) cc_final: 0.6181 (tpp) REVERT: 4 64 LYS cc_start: 0.8222 (mttm) cc_final: 0.7939 (mttm) REVERT: 5 62 GLU cc_start: 0.9234 (mp0) cc_final: 0.8955 (mp0) REVERT: 5 66 ASN cc_start: 0.8024 (p0) cc_final: 0.7689 (p0) REVERT: 5 134 LEU cc_start: 0.8451 (tp) cc_final: 0.8216 (tp) REVERT: 2 62 GLU cc_start: 0.9222 (mp0) cc_final: 0.8956 (mp0) REVERT: 2 66 ASN cc_start: 0.8154 (p0) cc_final: 0.7836 (p0) REVERT: 2 134 LEU cc_start: 0.8421 (tp) cc_final: 0.8193 (tp) REVERT: T 49 ILE cc_start: 0.8791 (OUTLIER) cc_final: 0.8585 (mm) REVERT: T 59 LYS cc_start: 0.8576 (OUTLIER) cc_final: 0.8164 (mtmt) REVERT: X 96 SER cc_start: 0.8700 (m) cc_final: 0.8371 (p) REVERT: U 96 SER cc_start: 0.8652 (m) cc_final: 0.8341 (p) REVERT: U 147 VAL cc_start: 0.9069 (OUTLIER) cc_final: 0.8800 (t) REVERT: V 2 MET cc_start: 0.8493 (ptp) cc_final: 0.8070 (ptp) REVERT: V 59 LYS cc_start: 0.8749 (mmmt) cc_final: 0.8439 (mtmt) REVERT: V 71 ASN cc_start: 0.8906 (m-40) cc_final: 0.8679 (m-40) REVERT: N 238 PHE cc_start: 0.8473 (p90) cc_final: 0.8138 (p90) REVERT: N 298 HIS cc_start: 0.7824 (m90) cc_final: 0.7571 (m170) REVERT: Q 238 PHE cc_start: 0.8514 (p90) cc_final: 0.8229 (p90) REVERT: Q 298 HIS cc_start: 0.7736 (m90) cc_final: 0.7500 (m170) REVERT: R 42 LYS cc_start: 0.8917 (mmtp) cc_final: 0.8298 (mttm) REVERT: R 94 GLN cc_start: 0.8196 (tp40) cc_final: 0.7823 (tp-100) REVERT: R 232 THR cc_start: 0.8235 (OUTLIER) cc_final: 0.7976 (m) REVERT: O 42 LYS cc_start: 0.8847 (mmmm) cc_final: 0.8255 (mttm) REVERT: O 94 GLN cc_start: 0.8230 (tp40) cc_final: 0.7949 (tp-100) REVERT: O 232 THR cc_start: 0.8208 (OUTLIER) cc_final: 0.7960 (m) REVERT: O 298 HIS cc_start: 0.7631 (m90) cc_final: 0.7404 (m170) REVERT: P 73 TYR cc_start: 0.9116 (m-10) cc_final: 0.8818 (m-80) REVERT: P 94 GLN cc_start: 0.8574 (tp40) cc_final: 0.8180 (tp-100) REVERT: g 187 ARG cc_start: 0.8031 (ptm-80) cc_final: 0.7039 (ptt180) REVERT: l 56 MET cc_start: 0.7957 (tpp) cc_final: 0.7746 (tpp) REVERT: l 187 ARG cc_start: 0.8111 (ptm-80) cc_final: 0.7200 (ptt180) REVERT: k 40 ARG cc_start: 0.7449 (ttm110) cc_final: 0.6889 (ptm160) REVERT: k 171 LEU cc_start: 0.9088 (OUTLIER) cc_final: 0.8817 (tp) REVERT: k 187 ARG cc_start: 0.8074 (ptm-80) cc_final: 0.7032 (ptt180) REVERT: k 226 LEU cc_start: 0.9357 (OUTLIER) cc_final: 0.9001 (tt) REVERT: j 40 ARG cc_start: 0.7222 (ttm110) cc_final: 0.6939 (ttm-80) REVERT: j 71 GLN cc_start: 0.8019 (OUTLIER) cc_final: 0.7728 (tt0) REVERT: j 187 ARG cc_start: 0.8003 (ptm-80) cc_final: 0.7018 (ptt180) REVERT: i 56 MET cc_start: 0.7953 (tpp) cc_final: 0.7741 (tpp) REVERT: i 187 ARG cc_start: 0.8093 (ptm-80) cc_final: 0.7183 (ptt180) REVERT: A 333 ASN cc_start: 0.7826 (t0) cc_final: 0.7009 (p0) REVERT: B 333 ASN cc_start: 0.7710 (t0) cc_final: 0.7120 (p0) REVERT: E 51 SER cc_start: 0.8397 (t) cc_final: 0.8126 (p) REVERT: E 333 ASN cc_start: 0.7657 (t0) cc_final: 0.7053 (p0) REVERT: E 383 LEU cc_start: 0.7545 (mt) cc_final: 0.7182 (mt) REVERT: F 51 SER cc_start: 0.8339 (t) cc_final: 0.8136 (p) REVERT: F 143 MET cc_start: 0.9052 (ttm) cc_final: 0.8848 (ttm) REVERT: F 291 MET cc_start: 0.8408 (mmm) cc_final: 0.8064 (mmm) REVERT: F 333 ASN cc_start: 0.7954 (t0) cc_final: 0.7249 (p0) REVERT: C 143 MET cc_start: 0.8861 (OUTLIER) cc_final: 0.8619 (ttm) REVERT: C 333 ASN cc_start: 0.7891 (t0) cc_final: 0.7101 (p0) REVERT: D 333 ASN cc_start: 0.7866 (t0) cc_final: 0.7018 (p0) REVERT: H 38 TYR cc_start: 0.8814 (t80) cc_final: 0.8509 (t80) REVERT: H 59 LYS cc_start: 0.8862 (mptt) cc_final: 0.8531 (mmtt) REVERT: K 38 TYR cc_start: 0.8878 (t80) cc_final: 0.8613 (t80) REVERT: K 62 THR cc_start: 0.8717 (m) cc_final: 0.8501 (p) REVERT: K 75 LEU cc_start: 0.8811 (OUTLIER) cc_final: 0.8329 (pp) REVERT: L 106 LEU cc_start: 0.9286 (OUTLIER) cc_final: 0.9063 (tp) REVERT: I 38 TYR cc_start: 0.8919 (t80) cc_final: 0.8273 (t80) REVERT: t 283 CYS cc_start: 0.7717 (t) cc_final: 0.6994 (m) REVERT: w 283 CYS cc_start: 0.7744 (t) cc_final: 0.7002 (m) REVERT: u 42 VAL cc_start: 0.9072 (t) cc_final: 0.8855 (m) REVERT: u 113 SER cc_start: 0.8683 (t) cc_final: 0.8452 (p) outliers start: 442 outliers final: 308 residues processed: 2471 average time/residue: 0.9127 time to fit residues: 3897.6150 Evaluate side-chains 2354 residues out of total 10698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 320 poor density : 2034 time to evaluate : 8.405 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain m residue 163 ILE Chi-restraints excluded: chain m residue 200 VAL Chi-restraints excluded: chain M residue 24 SER Chi-restraints excluded: chain M residue 50 THR Chi-restraints excluded: chain M residue 182 ASP Chi-restraints excluded: chain M residue 229 VAL Chi-restraints excluded: chain M residue 236 VAL Chi-restraints excluded: chain M residue 245 CYS Chi-restraints excluded: chain M residue 257 THR Chi-restraints excluded: chain M residue 309 THR Chi-restraints excluded: chain M residue 335 GLU Chi-restraints excluded: chain M residue 362 VAL Chi-restraints excluded: chain S residue 100 VAL Chi-restraints excluded: chain S residue 106 LEU Chi-restraints excluded: chain S residue 130 SER Chi-restraints excluded: chain 0 residue 3 SER Chi-restraints excluded: chain 0 residue 11 SER Chi-restraints excluded: chain 0 residue 129 LEU Chi-restraints excluded: chain 0 residue 135 LEU Chi-restraints excluded: chain 0 residue 145 LEU Chi-restraints excluded: chain 0 residue 149 ASP Chi-restraints excluded: chain a residue 20 GLN Chi-restraints excluded: chain a residue 90 ASP Chi-restraints excluded: chain a residue 94 SER Chi-restraints excluded: chain a residue 98 GLU Chi-restraints excluded: chain 6 residue 49 LEU Chi-restraints excluded: chain h residue 19 GLU Chi-restraints excluded: chain h residue 53 SER Chi-restraints excluded: chain h residue 137 SER Chi-restraints excluded: chain h residue 180 SER Chi-restraints excluded: chain h residue 201 ILE Chi-restraints excluded: chain b residue 7 ARG Chi-restraints excluded: chain b residue 38 GLU Chi-restraints excluded: chain b residue 77 SER Chi-restraints excluded: chain b residue 89 VAL Chi-restraints excluded: chain e residue 38 GLU Chi-restraints excluded: chain e residue 53 GLU Chi-restraints excluded: chain e residue 89 VAL Chi-restraints excluded: chain f residue 38 GLU Chi-restraints excluded: chain f residue 47 VAL Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 90 ASP Chi-restraints excluded: chain c residue 38 GLU Chi-restraints excluded: chain c residue 47 VAL Chi-restraints excluded: chain c residue 77 SER Chi-restraints excluded: chain c residue 89 VAL Chi-restraints excluded: chain c residue 90 ASP Chi-restraints excluded: chain c residue 91 LEU Chi-restraints excluded: chain d residue 20 GLN Chi-restraints excluded: chain d residue 89 VAL Chi-restraints excluded: chain d residue 90 ASP Chi-restraints excluded: chain d residue 98 GLU Chi-restraints excluded: chain 7 residue 49 LEU Chi-restraints excluded: chain 8 residue 12 MET Chi-restraints excluded: chain n residue 83 ASP Chi-restraints excluded: chain n residue 200 VAL Chi-restraints excluded: chain q residue 83 ASP Chi-restraints excluded: chain q residue 200 VAL Chi-restraints excluded: chain r residue 42 VAL Chi-restraints excluded: chain r residue 166 LEU Chi-restraints excluded: chain r residue 200 VAL Chi-restraints excluded: chain o residue 32 GLU Chi-restraints excluded: chain o residue 42 VAL Chi-restraints excluded: chain o residue 163 ILE Chi-restraints excluded: chain o residue 191 VAL Chi-restraints excluded: chain p residue 163 ILE Chi-restraints excluded: chain p residue 166 LEU Chi-restraints excluded: chain p residue 200 VAL Chi-restraints excluded: chain 1 residue 11 SER Chi-restraints excluded: chain 1 residue 29 LEU Chi-restraints excluded: chain 1 residue 74 LEU Chi-restraints excluded: chain 1 residue 129 LEU Chi-restraints excluded: chain 1 residue 135 LEU Chi-restraints excluded: chain 1 residue 145 LEU Chi-restraints excluded: chain 4 residue 74 LEU Chi-restraints excluded: chain 4 residue 129 LEU Chi-restraints excluded: chain 4 residue 145 LEU Chi-restraints excluded: chain 5 residue 11 SER Chi-restraints excluded: chain 5 residue 29 LEU Chi-restraints excluded: chain 5 residue 53 ASP Chi-restraints excluded: chain 5 residue 73 VAL Chi-restraints excluded: chain 2 residue 11 SER Chi-restraints excluded: chain 2 residue 29 LEU Chi-restraints excluded: chain 2 residue 145 LEU Chi-restraints excluded: chain 3 residue 3 SER Chi-restraints excluded: chain 3 residue 53 ASP Chi-restraints excluded: chain 3 residue 129 LEU Chi-restraints excluded: chain 3 residue 145 LEU Chi-restraints excluded: chain T residue 5 GLN Chi-restraints excluded: chain T residue 49 ILE Chi-restraints excluded: chain T residue 59 LYS Chi-restraints excluded: chain T residue 100 VAL Chi-restraints excluded: chain T residue 106 LEU Chi-restraints excluded: chain T residue 109 GLU Chi-restraints excluded: chain T residue 147 VAL Chi-restraints excluded: chain W residue 3 ILE Chi-restraints excluded: chain W residue 100 VAL Chi-restraints excluded: chain W residue 106 LEU Chi-restraints excluded: chain W residue 109 GLU Chi-restraints excluded: chain W residue 147 VAL Chi-restraints excluded: chain X residue 5 GLN Chi-restraints excluded: chain X residue 100 VAL Chi-restraints excluded: chain X residue 106 LEU Chi-restraints excluded: chain X residue 130 SER Chi-restraints excluded: chain U residue 25 SER Chi-restraints excluded: chain U residue 37 GLN Chi-restraints excluded: chain U residue 106 LEU Chi-restraints excluded: chain U residue 147 VAL Chi-restraints excluded: chain V residue 100 VAL Chi-restraints excluded: chain V residue 106 LEU Chi-restraints excluded: chain V residue 130 SER Chi-restraints excluded: chain N residue 182 ASP Chi-restraints excluded: chain N residue 257 THR Chi-restraints excluded: chain N residue 271 THR Chi-restraints excluded: chain N residue 276 SER Chi-restraints excluded: chain N residue 316 GLU Chi-restraints excluded: chain N residue 335 GLU Chi-restraints excluded: chain N residue 353 VAL Chi-restraints excluded: chain N residue 374 VAL Chi-restraints excluded: chain Q residue 11 ASN Chi-restraints excluded: chain Q residue 50 THR Chi-restraints excluded: chain Q residue 182 ASP Chi-restraints excluded: chain Q residue 257 THR Chi-restraints excluded: chain Q residue 271 THR Chi-restraints excluded: chain Q residue 276 SER Chi-restraints excluded: chain Q residue 335 GLU Chi-restraints excluded: chain Q residue 353 VAL Chi-restraints excluded: chain Q residue 374 VAL Chi-restraints excluded: chain R residue 10 THR Chi-restraints excluded: chain R residue 32 VAL Chi-restraints excluded: chain R residue 50 THR Chi-restraints excluded: chain R residue 96 SER Chi-restraints excluded: chain R residue 182 ASP Chi-restraints excluded: chain R residue 229 VAL Chi-restraints excluded: chain R residue 232 THR Chi-restraints excluded: chain R residue 257 THR Chi-restraints excluded: chain R residue 276 SER Chi-restraints excluded: chain R residue 302 VAL Chi-restraints excluded: chain R residue 314 VAL Chi-restraints excluded: chain R residue 316 GLU Chi-restraints excluded: chain R residue 335 GLU Chi-restraints excluded: chain R residue 353 VAL Chi-restraints excluded: chain R residue 360 THR Chi-restraints excluded: chain O residue 10 THR Chi-restraints excluded: chain O residue 32 VAL Chi-restraints excluded: chain O residue 50 THR Chi-restraints excluded: chain O residue 96 SER Chi-restraints excluded: chain O residue 182 ASP Chi-restraints excluded: chain O residue 232 THR Chi-restraints excluded: chain O residue 257 THR Chi-restraints excluded: chain O residue 276 SER Chi-restraints excluded: chain O residue 302 VAL Chi-restraints excluded: chain O residue 314 VAL Chi-restraints excluded: chain O residue 335 GLU Chi-restraints excluded: chain O residue 353 VAL Chi-restraints excluded: chain O residue 374 VAL Chi-restraints excluded: chain P residue 2 SER Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 50 THR Chi-restraints excluded: chain P residue 96 SER Chi-restraints excluded: chain P residue 182 ASP Chi-restraints excluded: chain P residue 257 THR Chi-restraints excluded: chain P residue 309 THR Chi-restraints excluded: chain P residue 335 GLU Chi-restraints excluded: chain P residue 353 VAL Chi-restraints excluded: chain P residue 362 VAL Chi-restraints excluded: chain g residue 150 GLN Chi-restraints excluded: chain g residue 227 GLU Chi-restraints excluded: chain g residue 272 ARG Chi-restraints excluded: chain l residue 19 GLU Chi-restraints excluded: chain l residue 150 GLN Chi-restraints excluded: chain l residue 201 ILE Chi-restraints excluded: chain k residue 39 ILE Chi-restraints excluded: chain k residue 137 SER Chi-restraints excluded: chain k residue 171 LEU Chi-restraints excluded: chain k residue 180 SER Chi-restraints excluded: chain k residue 201 ILE Chi-restraints excluded: chain k residue 226 LEU Chi-restraints excluded: chain j residue 29 VAL Chi-restraints excluded: chain j residue 71 GLN Chi-restraints excluded: chain j residue 150 GLN Chi-restraints excluded: chain j residue 178 ASN Chi-restraints excluded: chain j residue 227 GLU Chi-restraints excluded: chain j residue 272 ARG Chi-restraints excluded: chain i residue 53 SER Chi-restraints excluded: chain i residue 150 GLN Chi-restraints excluded: chain i residue 201 ILE Chi-restraints excluded: chain s residue 4 ASP Chi-restraints excluded: chain s residue 44 SER Chi-restraints excluded: chain s residue 74 LEU Chi-restraints excluded: chain s residue 78 SER Chi-restraints excluded: chain s residue 117 LEU Chi-restraints excluded: chain s residue 200 VAL Chi-restraints excluded: chain s residue 238 SER Chi-restraints excluded: chain s residue 289 THR Chi-restraints excluded: chain A residue 7 VAL Chi-restraints excluded: chain A residue 14 ILE Chi-restraints excluded: chain A residue 32 VAL Chi-restraints excluded: chain A residue 54 ASP Chi-restraints excluded: chain A residue 161 SER Chi-restraints excluded: chain A residue 162 THR Chi-restraints excluded: chain A residue 257 THR Chi-restraints excluded: chain A residue 276 SER Chi-restraints excluded: chain A residue 294 ILE Chi-restraints excluded: chain A residue 341 ASP Chi-restraints excluded: chain A residue 362 VAL Chi-restraints excluded: chain A residue 383 LEU Chi-restraints excluded: chain G residue 3 ILE Chi-restraints excluded: chain G residue 17 VAL Chi-restraints excluded: chain G residue 25 SER Chi-restraints excluded: chain G residue 82 ASN Chi-restraints excluded: chain G residue 106 LEU Chi-restraints excluded: chain G residue 109 GLU Chi-restraints excluded: chain B residue 7 VAL Chi-restraints excluded: chain B residue 32 VAL Chi-restraints excluded: chain B residue 54 ASP Chi-restraints excluded: chain B residue 65 ILE Chi-restraints excluded: chain B residue 176 LYS Chi-restraints excluded: chain B residue 192 THR Chi-restraints excluded: chain B residue 276 SER Chi-restraints excluded: chain B residue 362 VAL Chi-restraints excluded: chain E residue 7 VAL Chi-restraints excluded: chain E residue 14 ILE Chi-restraints excluded: chain E residue 32 VAL Chi-restraints excluded: chain E residue 54 ASP Chi-restraints excluded: chain E residue 227 LYS Chi-restraints excluded: chain E residue 276 SER Chi-restraints excluded: chain E residue 309 THR Chi-restraints excluded: chain E residue 362 VAL Chi-restraints excluded: chain F residue 7 VAL Chi-restraints excluded: chain F residue 32 VAL Chi-restraints excluded: chain F residue 54 ASP Chi-restraints excluded: chain F residue 96 SER Chi-restraints excluded: chain F residue 161 SER Chi-restraints excluded: chain F residue 341 ASP Chi-restraints excluded: chain F residue 362 VAL Chi-restraints excluded: chain F residue 374 VAL Chi-restraints excluded: chain F residue 375 THR Chi-restraints excluded: chain C residue 7 VAL Chi-restraints excluded: chain C residue 10 THR Chi-restraints excluded: chain C residue 32 VAL Chi-restraints excluded: chain C residue 54 ASP Chi-restraints excluded: chain C residue 143 MET Chi-restraints excluded: chain C residue 161 SER Chi-restraints excluded: chain C residue 341 ASP Chi-restraints excluded: chain C residue 374 VAL Chi-restraints excluded: chain C residue 375 THR Chi-restraints excluded: chain D residue 7 VAL Chi-restraints excluded: chain D residue 14 ILE Chi-restraints excluded: chain D residue 32 VAL Chi-restraints excluded: chain D residue 54 ASP Chi-restraints excluded: chain D residue 96 SER Chi-restraints excluded: chain D residue 161 SER Chi-restraints excluded: chain D residue 162 THR Chi-restraints excluded: chain D residue 227 LYS Chi-restraints excluded: chain D residue 229 VAL Chi-restraints excluded: chain D residue 257 THR Chi-restraints excluded: chain D residue 276 SER Chi-restraints excluded: chain D residue 341 ASP Chi-restraints excluded: chain D residue 362 VAL Chi-restraints excluded: chain D residue 383 LEU Chi-restraints excluded: chain H residue 25 SER Chi-restraints excluded: chain H residue 82 ASN Chi-restraints excluded: chain H residue 106 LEU Chi-restraints excluded: chain H residue 109 GLU Chi-restraints excluded: chain H residue 114 ASP Chi-restraints excluded: chain K residue 25 SER Chi-restraints excluded: chain K residue 33 VAL Chi-restraints excluded: chain K residue 75 LEU Chi-restraints excluded: chain K residue 78 GLN Chi-restraints excluded: chain K residue 82 ASN Chi-restraints excluded: chain K residue 109 GLU Chi-restraints excluded: chain K residue 147 VAL Chi-restraints excluded: chain L residue 36 GLU Chi-restraints excluded: chain L residue 47 VAL Chi-restraints excluded: chain L residue 82 ASN Chi-restraints excluded: chain L residue 106 LEU Chi-restraints excluded: chain L residue 109 GLU Chi-restraints excluded: chain L residue 147 VAL Chi-restraints excluded: chain I residue 47 VAL Chi-restraints excluded: chain I residue 82 ASN Chi-restraints excluded: chain I residue 109 GLU Chi-restraints excluded: chain J residue 3 ILE Chi-restraints excluded: chain J residue 17 VAL Chi-restraints excluded: chain J residue 25 SER Chi-restraints excluded: chain J residue 82 ASN Chi-restraints excluded: chain J residue 106 LEU Chi-restraints excluded: chain t residue 3 ILE Chi-restraints excluded: chain t residue 4 ASP Chi-restraints excluded: chain t residue 44 SER Chi-restraints excluded: chain t residue 200 VAL Chi-restraints excluded: chain t residue 238 SER Chi-restraints excluded: chain t residue 257 HIS Chi-restraints excluded: chain w residue 3 ILE Chi-restraints excluded: chain w residue 4 ASP Chi-restraints excluded: chain w residue 44 SER Chi-restraints excluded: chain w residue 200 VAL Chi-restraints excluded: chain w residue 226 ARG Chi-restraints excluded: chain w residue 238 SER Chi-restraints excluded: chain w residue 246 ASP Chi-restraints excluded: chain w residue 257 HIS Chi-restraints excluded: chain w residue 289 THR Chi-restraints excluded: chain x residue 4 ASP Chi-restraints excluded: chain x residue 39 THR Chi-restraints excluded: chain x residue 44 SER Chi-restraints excluded: chain x residue 47 VAL Chi-restraints excluded: chain x residue 163 ILE Chi-restraints excluded: chain x residue 261 VAL Chi-restraints excluded: chain x residue 289 THR Chi-restraints excluded: chain u residue 39 THR Chi-restraints excluded: chain u residue 44 SER Chi-restraints excluded: chain u residue 47 VAL Chi-restraints excluded: chain u residue 97 ARG Chi-restraints excluded: chain u residue 163 ILE Chi-restraints excluded: chain u residue 261 VAL Chi-restraints excluded: chain v residue 44 SER Chi-restraints excluded: chain v residue 74 LEU Chi-restraints excluded: chain v residue 200 VAL Chi-restraints excluded: chain v residue 238 SER Chi-restraints excluded: chain v residue 289 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1338 random chunks: chunk 1077 optimal weight: 7.9990 chunk 734 optimal weight: 6.9990 chunk 18 optimal weight: 20.0000 chunk 962 optimal weight: 0.5980 chunk 533 optimal weight: 0.7980 chunk 1103 optimal weight: 9.9990 chunk 893 optimal weight: 10.0000 chunk 1 optimal weight: 9.9990 chunk 660 optimal weight: 10.0000 chunk 1160 optimal weight: 5.9990 chunk 326 optimal weight: 30.0000 overall best weight: 4.4786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: M 137 GLN M 160 ASN M 298 HIS ** S 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 17 HIS c 17 HIS n 209 GLN q 209 GLN ** 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** ** W 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 63 ASN U 37 GLN U 63 ASN ** V 63 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 160 ASN g 71 GLN g 75 ASN g 249 GLN l 75 ASN ** l 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 172 GLN j 75 ASN j 274 GLN ** i 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 9 ASN G 71 ASN ** G 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 327 ASN F 327 ASN C 327 ASN D 11 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 L 37 GLN ** L 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 78 GLN ** I 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 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: 35 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8199 moved from start: 0.4051 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= 0.338 Angle : 0.665 9.111 143088 Z= 0.340 Chirality : 0.046 0.278 16296 Planarity : 0.005 0.069 18954 Dihedral : 5.651 29.126 14860 Min Nonbonded Distance : 2.075 Molprobity Statistics. All-atom Clashscore : 12.05 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.85 % Favored : 91.15 % Rotamer: Outliers : 5.21 % Allowed : 16.79 % Favored : 78.00 % 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: -2.46 (0.07), residues: 13488 helix: -0.78 (0.08), residues: 4176 sheet: -1.99 (0.10), residues: 2466 loop : -2.01 (0.08), residues: 6846 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP 5 101 HIS 0.007 0.001 HIS 3 144 PHE 0.027 0.002 PHE L 89 TYR 0.022 0.002 TYR l 283 ARG 0.011 0.001 ARG o 197 *********************** 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 2656 residues out of total 10698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 557 poor density : 2099 time to evaluate : 8.414 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: M 73 TYR cc_start: 0.9143 (m-10) cc_final: 0.8860 (m-80) REVERT: M 94 GLN cc_start: 0.8524 (tp40) cc_final: 0.8187 (tp-100) REVERT: S 59 LYS cc_start: 0.8800 (mmmt) cc_final: 0.8432 (mtmt) REVERT: h 40 ARG cc_start: 0.7401 (ttm110) cc_final: 0.6873 (ptm160) REVERT: h 56 MET cc_start: 0.7769 (tpp) cc_final: 0.7485 (tpp) REVERT: h 172 GLN cc_start: 0.7934 (tp40) cc_final: 0.7589 (tp40) REVERT: h 187 ARG cc_start: 0.8165 (ptm-80) cc_final: 0.7057 (ptt180) REVERT: h 226 LEU cc_start: 0.9344 (OUTLIER) cc_final: 0.9109 (tt) REVERT: f 42 LYS cc_start: 0.8936 (mttt) cc_final: 0.8718 (mttm) REVERT: c 42 LYS cc_start: 0.8853 (mttt) cc_final: 0.8625 (mttm) REVERT: 7 56 MET cc_start: 0.6559 (tpp) cc_final: 0.6110 (tpp) REVERT: Y 56 MET cc_start: 0.6602 (tpp) cc_final: 0.6058 (tpp) REVERT: Z 56 MET cc_start: 0.6591 (tpp) cc_final: 0.6100 (tpp) REVERT: 8 56 MET cc_start: 0.6551 (tpp) cc_final: 0.6098 (tpp) REVERT: q 199 THR cc_start: 0.6035 (p) cc_final: 0.5530 (p) REVERT: 4 134 LEU cc_start: 0.8422 (tp) cc_final: 0.8176 (tp) REVERT: 5 22 PRO cc_start: 0.8178 (Cg_endo) cc_final: 0.7839 (Cg_exo) REVERT: 5 62 GLU cc_start: 0.9225 (mp0) cc_final: 0.8928 (mp0) REVERT: 5 66 ASN cc_start: 0.8223 (p0) cc_final: 0.7912 (p0) REVERT: 5 134 LEU cc_start: 0.8469 (tp) cc_final: 0.8215 (tp) REVERT: 2 22 PRO cc_start: 0.8211 (Cg_endo) cc_final: 0.7866 (Cg_exo) REVERT: 2 62 GLU cc_start: 0.9218 (mp0) cc_final: 0.8961 (mp0) REVERT: 2 66 ASN cc_start: 0.8237 (p0) cc_final: 0.7939 (p0) REVERT: 2 134 LEU cc_start: 0.8426 (tp) cc_final: 0.8185 (tp) REVERT: T 49 ILE cc_start: 0.8875 (OUTLIER) cc_final: 0.8605 (mm) REVERT: T 59 LYS cc_start: 0.8703 (OUTLIER) cc_final: 0.8299 (mtmt) REVERT: W 49 ILE cc_start: 0.8874 (OUTLIER) cc_final: 0.8613 (mm) REVERT: W 59 LYS cc_start: 0.8667 (OUTLIER) cc_final: 0.8192 (mtmt) REVERT: X 5 GLN cc_start: 0.8626 (pt0) cc_final: 0.8377 (pt0) REVERT: X 96 SER cc_start: 0.8681 (m) cc_final: 0.8388 (p) REVERT: U 96 SER cc_start: 0.8700 (m) cc_final: 0.8390 (p) REVERT: V 2 MET cc_start: 0.8767 (ptp) cc_final: 0.8492 (ptp) REVERT: V 59 LYS cc_start: 0.8832 (mmmt) cc_final: 0.8469 (mtmt) REVERT: V 71 ASN cc_start: 0.8939 (m-40) cc_final: 0.8703 (m-40) REVERT: N 238 PHE cc_start: 0.8564 (p90) cc_final: 0.8277 (p90) REVERT: N 298 HIS cc_start: 0.7836 (m90) cc_final: 0.7587 (m170) REVERT: Q 136 GLN cc_start: 0.8165 (mp10) cc_final: 0.7887 (mm-40) REVERT: Q 238 PHE cc_start: 0.8511 (p90) cc_final: 0.8222 (p90) REVERT: Q 298 HIS cc_start: 0.7806 (m90) cc_final: 0.7545 (m170) REVERT: R 42 LYS cc_start: 0.8940 (mmtp) cc_final: 0.8377 (mttm) REVERT: R 120 ARG cc_start: 0.8303 (OUTLIER) cc_final: 0.7927 (ttp-170) REVERT: R 232 THR cc_start: 0.8313 (OUTLIER) cc_final: 0.8062 (m) REVERT: O 42 LYS cc_start: 0.8876 (mmmm) cc_final: 0.8345 (mttm) REVERT: O 232 THR cc_start: 0.8291 (OUTLIER) cc_final: 0.8043 (m) REVERT: O 298 HIS cc_start: 0.7677 (m90) cc_final: 0.7445 (m170) REVERT: P 73 TYR cc_start: 0.9165 (m-10) cc_final: 0.8887 (m-80) REVERT: P 94 GLN cc_start: 0.8572 (tp40) cc_final: 0.8165 (tp-100) REVERT: P 298 HIS cc_start: 0.7832 (m90) cc_final: 0.7604 (m170) REVERT: g 187 ARG cc_start: 0.8085 (ptm-80) cc_final: 0.7073 (ptt180) REVERT: l 56 MET cc_start: 0.8008 (tpp) cc_final: 0.7726 (tpp) REVERT: l 272 ARG cc_start: 0.8417 (ptp-170) cc_final: 0.8155 (ptt180) REVERT: k 40 ARG cc_start: 0.7455 (ttm110) cc_final: 0.6863 (ptm160) REVERT: k 56 MET cc_start: 0.7727 (tpp) cc_final: 0.7424 (tpp) REVERT: k 187 ARG cc_start: 0.8153 (ptm-80) cc_final: 0.7043 (ptt180) REVERT: k 226 LEU cc_start: 0.9391 (OUTLIER) cc_final: 0.9050 (tt) REVERT: j 16 ARG cc_start: 0.7966 (OUTLIER) cc_final: 0.7303 (mtm-85) REVERT: j 40 ARG cc_start: 0.7114 (ttm110) cc_final: 0.6860 (ttm-80) REVERT: j 187 ARG cc_start: 0.8075 (ptm-80) cc_final: 0.7077 (ptt180) REVERT: i 56 MET cc_start: 0.8008 (tpp) cc_final: 0.7708 (tpp) REVERT: i 187 ARG cc_start: 0.8098 (ptm-80) cc_final: 0.7172 (ptt180) REVERT: i 272 ARG cc_start: 0.8366 (ptp-170) cc_final: 0.8089 (ptt180) REVERT: i 278 LEU cc_start: 0.9420 (OUTLIER) cc_final: 0.9174 (mt) REVERT: A 333 ASN cc_start: 0.7954 (t0) cc_final: 0.7081 (p0) REVERT: G 59 LYS cc_start: 0.8807 (mmtm) cc_final: 0.8594 (mptt) REVERT: B 333 ASN cc_start: 0.7856 (t0) cc_final: 0.7200 (p0) REVERT: E 51 SER cc_start: 0.8498 (t) cc_final: 0.8177 (p) REVERT: E 333 ASN cc_start: 0.7771 (t0) cc_final: 0.7062 (p0) REVERT: F 333 ASN cc_start: 0.8110 (t0) cc_final: 0.7313 (p0) REVERT: C 143 MET cc_start: 0.8890 (OUTLIER) cc_final: 0.8613 (ttm) REVERT: C 333 ASN cc_start: 0.8095 (t0) cc_final: 0.7313 (p0) REVERT: D 333 ASN cc_start: 0.7979 (t0) cc_final: 0.7080 (p0) REVERT: H 38 TYR cc_start: 0.8898 (t80) cc_final: 0.8554 (t80) REVERT: K 38 TYR cc_start: 0.8976 (t80) cc_final: 0.8690 (t80) REVERT: K 75 LEU cc_start: 0.8799 (OUTLIER) cc_final: 0.8178 (pp) REVERT: K 78 GLN cc_start: 0.8090 (OUTLIER) cc_final: 0.7854 (mt0) REVERT: L 106 LEU cc_start: 0.9375 (OUTLIER) cc_final: 0.9051 (tp) REVERT: L 124 LYS cc_start: 0.8638 (mmtm) cc_final: 0.8354 (mmtt) REVERT: I 38 TYR cc_start: 0.9026 (t80) cc_final: 0.8407 (t80) REVERT: t 283 CYS cc_start: 0.7677 (t) cc_final: 0.6963 (m) REVERT: w 134 ARG cc_start: 0.7155 (ptt-90) cc_final: 0.6643 (ptt-90) REVERT: x 283 CYS cc_start: 0.7127 (OUTLIER) cc_final: 0.6112 (m) REVERT: u 42 VAL cc_start: 0.9080 (t) cc_final: 0.8868 (m) REVERT: u 113 SER cc_start: 0.8717 (t) cc_final: 0.8467 (p) REVERT: u 283 CYS cc_start: 0.7040 (OUTLIER) cc_final: 0.6132 (m) outliers start: 557 outliers final: 442 residues processed: 2450 average time/residue: 0.9045 time to fit residues: 3832.0829 Evaluate side-chains 2481 residues out of total 10698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 459 poor density : 2022 time to evaluate : 8.413 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain m residue 163 ILE Chi-restraints excluded: chain m residue 166 LEU Chi-restraints excluded: chain m residue 200 VAL Chi-restraints excluded: chain M residue 50 THR Chi-restraints excluded: chain M residue 54 ASP Chi-restraints excluded: chain M residue 79 VAL Chi-restraints excluded: chain M residue 86 GLU Chi-restraints excluded: chain M residue 96 SER Chi-restraints excluded: chain M residue 182 ASP Chi-restraints excluded: chain M residue 192 THR Chi-restraints excluded: chain M residue 236 VAL Chi-restraints excluded: chain M residue 237 GLU Chi-restraints excluded: chain M residue 257 THR Chi-restraints excluded: chain M residue 276 SER Chi-restraints excluded: chain M residue 309 THR Chi-restraints excluded: chain M residue 335 GLU Chi-restraints excluded: chain M residue 353 VAL Chi-restraints excluded: chain M residue 362 VAL Chi-restraints excluded: chain S residue 93 LYS Chi-restraints excluded: chain S residue 100 VAL Chi-restraints excluded: chain S residue 106 LEU Chi-restraints excluded: chain S residue 109 GLU Chi-restraints excluded: chain S residue 130 SER Chi-restraints excluded: chain S residue 148 ASN Chi-restraints excluded: chain 0 residue 3 SER Chi-restraints excluded: chain 0 residue 11 SER Chi-restraints excluded: chain 0 residue 129 LEU Chi-restraints excluded: chain 0 residue 135 LEU Chi-restraints excluded: chain 0 residue 145 LEU Chi-restraints excluded: chain a residue 20 GLN Chi-restraints excluded: chain a residue 89 VAL Chi-restraints excluded: chain a residue 90 ASP Chi-restraints excluded: chain a residue 94 SER Chi-restraints excluded: chain a residue 98 GLU Chi-restraints excluded: chain 6 residue 32 LEU Chi-restraints excluded: chain 6 residue 49 LEU Chi-restraints excluded: chain h residue 19 GLU Chi-restraints excluded: chain h residue 127 TRP Chi-restraints excluded: chain h residue 137 SER Chi-restraints excluded: chain h residue 171 LEU Chi-restraints excluded: chain h residue 180 SER Chi-restraints excluded: chain h residue 226 LEU Chi-restraints excluded: chain b residue 7 ARG Chi-restraints excluded: chain b residue 38 GLU Chi-restraints excluded: chain b residue 77 SER Chi-restraints excluded: chain b residue 89 VAL Chi-restraints excluded: chain e residue 38 GLU Chi-restraints excluded: chain e residue 53 GLU Chi-restraints excluded: chain e residue 89 VAL Chi-restraints excluded: chain f residue 38 GLU Chi-restraints excluded: chain f residue 47 VAL Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 90 ASP Chi-restraints excluded: chain f residue 91 LEU Chi-restraints excluded: chain f residue 98 GLU Chi-restraints excluded: chain c residue 38 GLU Chi-restraints excluded: chain c residue 89 VAL Chi-restraints excluded: chain c residue 90 ASP Chi-restraints excluded: chain c residue 91 LEU Chi-restraints excluded: chain d residue 20 GLN Chi-restraints excluded: chain d residue 38 GLU Chi-restraints excluded: chain d residue 77 SER Chi-restraints excluded: chain d residue 89 VAL Chi-restraints excluded: chain d residue 90 ASP Chi-restraints excluded: chain d residue 94 SER Chi-restraints excluded: chain d residue 98 GLU Chi-restraints excluded: chain 7 residue 49 LEU Chi-restraints excluded: chain Z residue 25 LEU Chi-restraints excluded: chain 8 residue 3 THR Chi-restraints excluded: chain 8 residue 25 LEU Chi-restraints excluded: chain 8 residue 52 SER Chi-restraints excluded: chain n residue 83 ASP Chi-restraints excluded: chain n residue 191 VAL Chi-restraints excluded: chain n residue 200 VAL Chi-restraints excluded: chain q residue 83 ASP Chi-restraints excluded: chain q residue 191 VAL Chi-restraints excluded: chain q residue 200 VAL Chi-restraints excluded: chain r residue 32 GLU Chi-restraints excluded: chain r residue 42 VAL Chi-restraints excluded: chain r residue 163 ILE Chi-restraints excluded: chain r residue 166 LEU Chi-restraints excluded: chain o residue 42 VAL Chi-restraints excluded: chain o residue 191 VAL Chi-restraints excluded: chain o residue 200 VAL Chi-restraints excluded: chain p residue 163 ILE Chi-restraints excluded: chain p residue 166 LEU Chi-restraints excluded: chain p residue 200 VAL Chi-restraints excluded: chain 1 residue 3 SER Chi-restraints excluded: chain 1 residue 11 SER Chi-restraints excluded: chain 1 residue 29 LEU Chi-restraints excluded: chain 1 residue 74 LEU Chi-restraints excluded: chain 1 residue 129 LEU Chi-restraints excluded: chain 1 residue 135 LEU Chi-restraints excluded: chain 1 residue 145 LEU Chi-restraints excluded: chain 4 residue 3 SER Chi-restraints excluded: chain 4 residue 11 SER Chi-restraints excluded: chain 4 residue 53 ASP Chi-restraints excluded: chain 4 residue 74 LEU Chi-restraints excluded: chain 4 residue 116 VAL Chi-restraints excluded: chain 4 residue 129 LEU Chi-restraints excluded: chain 4 residue 145 LEU Chi-restraints excluded: chain 5 residue 3 SER Chi-restraints excluded: chain 5 residue 11 SER Chi-restraints excluded: chain 5 residue 29 LEU Chi-restraints excluded: chain 5 residue 53 ASP Chi-restraints excluded: chain 5 residue 73 VAL Chi-restraints excluded: chain 5 residue 145 LEU Chi-restraints excluded: chain 2 residue 3 SER Chi-restraints excluded: chain 2 residue 11 SER Chi-restraints excluded: chain 2 residue 29 LEU Chi-restraints excluded: chain 2 residue 53 ASP Chi-restraints excluded: chain 2 residue 145 LEU Chi-restraints excluded: chain 3 residue 3 SER Chi-restraints excluded: chain 3 residue 11 SER Chi-restraints excluded: chain 3 residue 53 ASP Chi-restraints excluded: chain 3 residue 129 LEU Chi-restraints excluded: chain 3 residue 141 VAL Chi-restraints excluded: chain 3 residue 145 LEU Chi-restraints excluded: chain T residue 3 ILE Chi-restraints excluded: chain T residue 5 GLN Chi-restraints excluded: chain T residue 49 ILE Chi-restraints excluded: chain T residue 59 LYS Chi-restraints excluded: chain T residue 100 VAL Chi-restraints excluded: chain T residue 106 LEU Chi-restraints excluded: chain T residue 109 GLU Chi-restraints excluded: chain T residue 130 SER Chi-restraints excluded: chain T residue 147 VAL Chi-restraints excluded: chain W residue 3 ILE Chi-restraints excluded: chain W residue 49 ILE Chi-restraints excluded: chain W residue 59 LYS Chi-restraints excluded: chain W residue 100 VAL Chi-restraints excluded: chain W residue 106 LEU Chi-restraints excluded: chain W residue 109 GLU Chi-restraints excluded: chain W residue 130 SER Chi-restraints excluded: chain W residue 147 VAL Chi-restraints excluded: chain X residue 7 LEU Chi-restraints excluded: chain X residue 8 THR Chi-restraints excluded: chain X residue 100 VAL Chi-restraints excluded: chain X residue 106 LEU Chi-restraints excluded: chain X residue 130 SER Chi-restraints excluded: chain U residue 5 GLN Chi-restraints excluded: chain U residue 7 LEU Chi-restraints excluded: chain U residue 25 SER Chi-restraints excluded: chain U residue 37 GLN Chi-restraints excluded: chain U residue 106 LEU Chi-restraints excluded: chain U residue 130 SER Chi-restraints excluded: chain V residue 100 VAL Chi-restraints excluded: chain V residue 106 LEU Chi-restraints excluded: chain V residue 130 SER Chi-restraints excluded: chain N residue 50 THR Chi-restraints excluded: chain N residue 87 THR Chi-restraints excluded: chain N residue 96 SER Chi-restraints excluded: chain N residue 182 ASP Chi-restraints excluded: chain N residue 187 VAL Chi-restraints excluded: chain N residue 192 THR Chi-restraints excluded: chain N residue 229 VAL Chi-restraints excluded: chain N residue 257 THR Chi-restraints excluded: chain N residue 271 THR Chi-restraints excluded: chain N residue 276 SER Chi-restraints excluded: chain N residue 335 GLU Chi-restraints excluded: chain N residue 353 VAL Chi-restraints excluded: chain N residue 374 VAL Chi-restraints excluded: chain Q residue 11 ASN Chi-restraints excluded: chain Q residue 50 THR Chi-restraints excluded: chain Q residue 87 THR Chi-restraints excluded: chain Q residue 96 SER Chi-restraints excluded: chain Q residue 182 ASP Chi-restraints excluded: chain Q residue 192 THR Chi-restraints excluded: chain Q residue 232 THR Chi-restraints excluded: chain Q residue 257 THR Chi-restraints excluded: chain Q residue 271 THR Chi-restraints excluded: chain Q residue 276 SER Chi-restraints excluded: chain Q residue 335 GLU Chi-restraints excluded: chain Q residue 353 VAL Chi-restraints excluded: chain Q residue 374 VAL Chi-restraints excluded: chain R residue 10 THR Chi-restraints excluded: chain R residue 32 VAL Chi-restraints excluded: chain R residue 50 THR Chi-restraints excluded: chain R residue 96 SER Chi-restraints excluded: chain R residue 120 ARG Chi-restraints excluded: chain R residue 182 ASP Chi-restraints excluded: chain R residue 187 VAL Chi-restraints excluded: chain R residue 192 THR Chi-restraints excluded: chain R residue 229 VAL Chi-restraints excluded: chain R residue 232 THR Chi-restraints excluded: chain R residue 257 THR Chi-restraints excluded: chain R residue 276 SER Chi-restraints excluded: chain R residue 302 VAL Chi-restraints excluded: chain R residue 314 VAL Chi-restraints excluded: chain R residue 316 GLU Chi-restraints excluded: chain R residue 335 GLU Chi-restraints excluded: chain R residue 353 VAL Chi-restraints excluded: chain R residue 360 THR Chi-restraints excluded: chain O residue 10 THR Chi-restraints excluded: chain O residue 32 VAL Chi-restraints excluded: chain O residue 50 THR Chi-restraints excluded: chain O residue 87 THR Chi-restraints excluded: chain O residue 96 SER Chi-restraints excluded: chain O residue 156 LEU Chi-restraints excluded: chain O residue 182 ASP Chi-restraints excluded: chain O residue 192 THR Chi-restraints excluded: chain O residue 227 LYS Chi-restraints excluded: chain O residue 229 VAL Chi-restraints excluded: chain O residue 232 THR Chi-restraints excluded: chain O residue 257 THR Chi-restraints excluded: chain O residue 276 SER Chi-restraints excluded: chain O residue 302 VAL Chi-restraints excluded: chain O residue 314 VAL Chi-restraints excluded: chain O residue 335 GLU Chi-restraints excluded: chain O residue 353 VAL Chi-restraints excluded: chain O residue 360 THR Chi-restraints excluded: chain O residue 374 VAL Chi-restraints excluded: chain P residue 2 SER Chi-restraints excluded: chain P residue 10 THR Chi-restraints excluded: chain P residue 11 ASN Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 50 THR Chi-restraints excluded: chain P residue 54 ASP Chi-restraints excluded: chain P residue 79 VAL Chi-restraints excluded: chain P residue 96 SER Chi-restraints excluded: chain P residue 182 ASP Chi-restraints excluded: chain P residue 192 THR Chi-restraints excluded: chain P residue 236 VAL Chi-restraints excluded: chain P residue 257 THR Chi-restraints excluded: chain P residue 276 SER Chi-restraints excluded: chain P residue 309 THR Chi-restraints excluded: chain P residue 335 GLU Chi-restraints excluded: chain P residue 353 VAL Chi-restraints excluded: chain P residue 362 VAL Chi-restraints excluded: chain g residue 137 SER Chi-restraints excluded: chain g residue 147 LEU Chi-restraints excluded: chain g residue 150 GLN Chi-restraints excluded: chain g residue 180 SER Chi-restraints excluded: chain g residue 227 GLU Chi-restraints excluded: chain g residue 272 ARG Chi-restraints excluded: chain l residue 19 GLU Chi-restraints excluded: chain l residue 127 TRP Chi-restraints excluded: chain l residue 150 GLN Chi-restraints excluded: chain l residue 180 SER Chi-restraints excluded: chain l residue 201 ILE Chi-restraints excluded: chain l residue 226 LEU Chi-restraints excluded: chain k residue 53 SER Chi-restraints excluded: chain k residue 137 SER Chi-restraints excluded: chain k residue 171 LEU Chi-restraints excluded: chain k residue 175 SER Chi-restraints excluded: chain k residue 180 SER Chi-restraints excluded: chain k residue 201 ILE Chi-restraints excluded: chain k residue 226 LEU Chi-restraints excluded: chain k residue 260 GLU Chi-restraints excluded: chain j residue 16 ARG Chi-restraints excluded: chain j residue 71 GLN Chi-restraints excluded: chain j residue 137 SER Chi-restraints excluded: chain j residue 147 LEU Chi-restraints excluded: chain j residue 150 GLN Chi-restraints excluded: chain j residue 180 SER Chi-restraints excluded: chain j residue 227 GLU Chi-restraints excluded: chain j residue 272 ARG Chi-restraints excluded: chain i residue 19 GLU Chi-restraints excluded: chain i residue 53 SER Chi-restraints excluded: chain i residue 127 TRP Chi-restraints excluded: chain i residue 150 GLN Chi-restraints excluded: chain i residue 180 SER Chi-restraints excluded: chain i residue 201 ILE Chi-restraints excluded: chain i residue 226 LEU Chi-restraints excluded: chain i residue 278 LEU Chi-restraints excluded: chain s residue 44 SER Chi-restraints excluded: chain s residue 47 VAL Chi-restraints excluded: chain s residue 74 LEU Chi-restraints excluded: chain s residue 78 SER Chi-restraints excluded: chain s residue 117 LEU Chi-restraints excluded: chain s residue 187 ASN Chi-restraints excluded: chain s residue 200 VAL Chi-restraints excluded: chain s residue 238 SER Chi-restraints excluded: chain s residue 289 THR Chi-restraints excluded: chain A residue 7 VAL Chi-restraints excluded: chain A residue 14 ILE Chi-restraints excluded: chain A residue 32 VAL Chi-restraints excluded: chain A residue 54 ASP Chi-restraints excluded: chain A residue 96 SER Chi-restraints excluded: chain A residue 107 GLU Chi-restraints excluded: chain A residue 161 SER Chi-restraints excluded: chain A residue 162 THR Chi-restraints excluded: chain A residue 257 THR Chi-restraints excluded: chain A residue 259 ILE Chi-restraints excluded: chain A residue 276 SER Chi-restraints excluded: chain A residue 294 ILE Chi-restraints excluded: chain A residue 302 VAL Chi-restraints excluded: chain A residue 353 VAL Chi-restraints excluded: chain A residue 383 LEU Chi-restraints excluded: chain G residue 17 VAL Chi-restraints excluded: chain G residue 25 SER Chi-restraints excluded: chain G residue 33 VAL Chi-restraints excluded: chain G residue 82 ASN Chi-restraints excluded: chain G residue 106 LEU Chi-restraints excluded: chain G residue 109 GLU Chi-restraints excluded: chain G residue 130 SER Chi-restraints excluded: chain B residue 7 VAL Chi-restraints excluded: chain B residue 14 ILE Chi-restraints excluded: chain B residue 32 VAL Chi-restraints excluded: chain B residue 34 THR Chi-restraints excluded: chain B residue 49 LEU Chi-restraints excluded: chain B residue 54 ASP Chi-restraints excluded: chain B residue 65 ILE Chi-restraints excluded: chain B residue 163 ASP Chi-restraints excluded: chain B residue 176 LYS Chi-restraints excluded: chain B residue 192 THR Chi-restraints excluded: chain B residue 222 SER Chi-restraints excluded: chain B residue 229 VAL Chi-restraints excluded: chain B residue 259 ILE Chi-restraints excluded: chain B residue 276 SER Chi-restraints excluded: chain B residue 302 VAL Chi-restraints excluded: chain B residue 353 VAL Chi-restraints excluded: chain B residue 362 VAL Chi-restraints excluded: chain B residue 372 VAL Chi-restraints excluded: chain B residue 375 THR Chi-restraints excluded: chain B residue 383 LEU Chi-restraints excluded: chain E residue 7 VAL Chi-restraints excluded: chain E residue 14 ILE Chi-restraints excluded: chain E residue 32 VAL Chi-restraints excluded: chain E residue 54 ASP Chi-restraints excluded: chain E residue 96 SER Chi-restraints excluded: chain E residue 222 SER Chi-restraints excluded: chain E residue 227 LYS Chi-restraints excluded: chain E residue 276 SER Chi-restraints excluded: chain E residue 302 VAL Chi-restraints excluded: chain E residue 353 VAL Chi-restraints excluded: chain E residue 362 VAL Chi-restraints excluded: chain E residue 375 THR Chi-restraints excluded: chain F residue 7 VAL Chi-restraints excluded: chain F residue 14 ILE Chi-restraints excluded: chain F residue 32 VAL Chi-restraints excluded: chain F residue 54 ASP Chi-restraints excluded: chain F residue 65 ILE Chi-restraints excluded: chain F residue 96 SER Chi-restraints excluded: chain F residue 161 SER Chi-restraints excluded: chain F residue 162 THR Chi-restraints excluded: chain F residue 257 THR Chi-restraints excluded: chain F residue 294 ILE Chi-restraints excluded: chain F residue 302 VAL Chi-restraints excluded: chain F residue 341 ASP Chi-restraints excluded: chain F residue 353 VAL Chi-restraints excluded: chain F residue 362 VAL Chi-restraints excluded: chain F residue 374 VAL Chi-restraints excluded: chain F residue 375 THR Chi-restraints excluded: chain C residue 7 VAL Chi-restraints excluded: chain C residue 10 THR Chi-restraints excluded: chain C residue 14 ILE Chi-restraints excluded: chain C residue 32 VAL Chi-restraints excluded: chain C residue 54 ASP Chi-restraints excluded: chain C residue 116 ASP Chi-restraints excluded: chain C residue 143 MET Chi-restraints excluded: chain C residue 161 SER Chi-restraints excluded: chain C residue 192 THR Chi-restraints excluded: chain C residue 259 ILE Chi-restraints excluded: chain C residue 302 VAL Chi-restraints excluded: chain C residue 353 VAL Chi-restraints excluded: chain C residue 374 VAL Chi-restraints excluded: chain C residue 375 THR Chi-restraints excluded: chain D residue 7 VAL Chi-restraints excluded: chain D residue 14 ILE Chi-restraints excluded: chain D residue 32 VAL Chi-restraints excluded: chain D residue 54 ASP Chi-restraints excluded: chain D residue 96 SER Chi-restraints excluded: chain D residue 161 SER Chi-restraints excluded: chain D residue 162 THR Chi-restraints excluded: chain D residue 222 SER Chi-restraints excluded: chain D residue 227 LYS Chi-restraints excluded: chain D residue 229 VAL Chi-restraints excluded: chain D residue 257 THR Chi-restraints excluded: chain D residue 259 ILE Chi-restraints excluded: chain D residue 276 SER Chi-restraints excluded: chain D residue 294 ILE Chi-restraints excluded: chain D residue 302 VAL Chi-restraints excluded: chain D residue 353 VAL Chi-restraints excluded: chain D residue 362 VAL Chi-restraints excluded: chain D residue 383 LEU Chi-restraints excluded: chain H residue 25 SER Chi-restraints excluded: chain H residue 33 VAL Chi-restraints excluded: chain H residue 36 GLU Chi-restraints excluded: chain H residue 82 ASN Chi-restraints excluded: chain H residue 106 LEU Chi-restraints excluded: chain H residue 109 GLU Chi-restraints excluded: chain H residue 114 ASP Chi-restraints excluded: chain H residue 147 VAL Chi-restraints excluded: chain K residue 25 SER Chi-restraints excluded: chain K residue 33 VAL Chi-restraints excluded: chain K residue 75 LEU Chi-restraints excluded: chain K residue 78 GLN Chi-restraints excluded: chain K residue 82 ASN Chi-restraints excluded: chain K residue 109 GLU Chi-restraints excluded: chain K residue 114 ASP Chi-restraints excluded: chain K residue 147 VAL Chi-restraints excluded: chain L residue 25 SER Chi-restraints excluded: chain L residue 47 VAL Chi-restraints excluded: chain L residue 78 GLN Chi-restraints excluded: chain L residue 82 ASN Chi-restraints excluded: chain L residue 106 LEU Chi-restraints excluded: chain L residue 109 GLU Chi-restraints excluded: chain L residue 130 SER Chi-restraints excluded: chain L residue 147 VAL Chi-restraints excluded: chain I residue 3 ILE Chi-restraints excluded: chain I residue 25 SER Chi-restraints excluded: chain I residue 47 VAL Chi-restraints excluded: chain I residue 57 GLU Chi-restraints excluded: chain I residue 82 ASN Chi-restraints excluded: chain I residue 109 GLU Chi-restraints excluded: chain I residue 130 SER Chi-restraints excluded: chain I residue 147 VAL Chi-restraints excluded: chain J residue 3 ILE Chi-restraints excluded: chain J residue 17 VAL Chi-restraints excluded: chain J residue 25 SER Chi-restraints excluded: chain J residue 33 VAL Chi-restraints excluded: chain J residue 82 ASN Chi-restraints excluded: chain J residue 106 LEU Chi-restraints excluded: chain J residue 109 GLU Chi-restraints excluded: chain J residue 130 SER Chi-restraints excluded: chain t residue 3 ILE Chi-restraints excluded: chain t residue 4 ASP Chi-restraints excluded: chain t residue 44 SER Chi-restraints excluded: chain t residue 162 LEU Chi-restraints excluded: chain t residue 200 VAL Chi-restraints excluded: chain t residue 238 SER Chi-restraints excluded: chain t residue 257 HIS Chi-restraints excluded: chain t residue 289 THR Chi-restraints excluded: chain w residue 3 ILE Chi-restraints excluded: chain w residue 4 ASP Chi-restraints excluded: chain w residue 44 SER Chi-restraints excluded: chain w residue 200 VAL Chi-restraints excluded: chain w residue 226 ARG Chi-restraints excluded: chain w residue 238 SER Chi-restraints excluded: chain w residue 246 ASP Chi-restraints excluded: chain w residue 289 THR Chi-restraints excluded: chain x residue 44 SER Chi-restraints excluded: chain x residue 47 VAL Chi-restraints excluded: chain x residue 73 MET Chi-restraints excluded: chain x residue 97 ARG Chi-restraints excluded: chain x residue 163 ILE Chi-restraints excluded: chain x residue 238 SER Chi-restraints excluded: chain x residue 261 VAL Chi-restraints excluded: chain x residue 283 CYS Chi-restraints excluded: chain x residue 289 THR Chi-restraints excluded: chain u residue 39 THR Chi-restraints excluded: chain u residue 44 SER Chi-restraints excluded: chain u residue 47 VAL Chi-restraints excluded: chain u residue 73 MET Chi-restraints excluded: chain u residue 97 ARG Chi-restraints excluded: chain u residue 163 ILE Chi-restraints excluded: chain u residue 238 SER Chi-restraints excluded: chain u residue 261 VAL Chi-restraints excluded: chain u residue 283 CYS Chi-restraints excluded: chain u residue 289 THR Chi-restraints excluded: chain v residue 13 VAL Chi-restraints excluded: chain v residue 44 SER Chi-restraints excluded: chain v residue 74 LEU Chi-restraints excluded: chain v residue 78 SER Chi-restraints excluded: chain v residue 187 ASN Chi-restraints excluded: chain v residue 200 VAL Chi-restraints excluded: chain v residue 238 SER Chi-restraints excluded: chain v residue 289 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1338 random chunks: chunk 435 optimal weight: 6.9990 chunk 1164 optimal weight: 0.0050 chunk 255 optimal weight: 30.0000 chunk 759 optimal weight: 7.9990 chunk 319 optimal weight: 8.9990 chunk 1294 optimal weight: 9.9990 chunk 1074 optimal weight: 4.9990 chunk 599 optimal weight: 6.9990 chunk 107 optimal weight: 10.0000 chunk 428 optimal weight: 20.0000 chunk 679 optimal weight: 5.9990 overall best weight: 5.0002 ------------------------------------------------------------------------------- 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 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 5 GLN ** X 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 5 GLN U 63 ASN ** V 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** Q 133 HIS R 137 GLN R 160 ASN O 160 ASN P 77 GLN P 160 ASN P 350 GLN g 75 ASN g 249 GLN l 48 ASN l 75 ASN ** l 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 172 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 174 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 75 ASN j 178 ASN j 249 GLN ** i 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 251 ASN G 9 ASN G 71 ASN ** G 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 124 GLN ** E 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 124 GLN E 327 ASN F 327 ASN C 327 ASN ** D 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 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 37 GLN ** L 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 78 GLN I 37 GLN 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** Total number of N/Q/H flips: 35 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8222 moved from start: 0.4316 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.078 105258 Z= 0.366 Angle : 0.684 11.938 143088 Z= 0.350 Chirality : 0.047 0.248 16296 Planarity : 0.005 0.073 18954 Dihedral : 5.702 29.670 14860 Min Nonbonded Distance : 2.079 Molprobity Statistics. All-atom Clashscore : 12.47 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.05 % Favored : 90.95 % Rotamer: Outliers : 5.67 % Allowed : 17.27 % Favored : 77.07 % 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: -2.34 (0.07), residues: 13488 helix: -0.59 (0.08), residues: 4212 sheet: -1.99 (0.10), residues: 2484 loop : -1.99 (0.08), residues: 6792 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP 3 101 HIS 0.007 0.001 HIS 3 144 PHE 0.027 0.002 PHE G 89 TYR 0.022 0.002 TYR A 264 ARG 0.008 0.001 ARG S 104 *********************** 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 2707 residues out of total 10698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 606 poor density : 2101 time to evaluate : 8.747 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: M 73 TYR cc_start: 0.9144 (m-10) cc_final: 0.8884 (m-80) REVERT: M 94 GLN cc_start: 0.8498 (tp40) cc_final: 0.8156 (tp-100) REVERT: S 59 LYS cc_start: 0.8840 (mmmt) cc_final: 0.8439 (mtmt) REVERT: h 40 ARG cc_start: 0.7295 (ttm110) cc_final: 0.6807 (ptm160) REVERT: h 56 MET cc_start: 0.7875 (tpp) cc_final: 0.7530 (tpp) REVERT: h 178 ASN cc_start: 0.8685 (t0) cc_final: 0.8341 (m-40) REVERT: h 187 ARG cc_start: 0.8222 (ptm-80) cc_final: 0.7081 (ptt180) REVERT: h 212 ARG cc_start: 0.8009 (mtp180) cc_final: 0.7777 (mmm-85) REVERT: h 226 LEU cc_start: 0.9354 (OUTLIER) cc_final: 0.9116 (tt) REVERT: f 42 LYS cc_start: 0.8959 (mttt) cc_final: 0.8735 (mttm) REVERT: c 42 LYS cc_start: 0.8912 (mttt) cc_final: 0.8673 (mttm) REVERT: 7 56 MET cc_start: 0.6624 (tpp) cc_final: 0.6172 (tpp) REVERT: Y 56 MET cc_start: 0.6560 (tpp) cc_final: 0.6029 (tpp) REVERT: Z 56 MET cc_start: 0.6483 (tpp) cc_final: 0.5946 (tpp) REVERT: 8 17 CYS cc_start: 0.8453 (m) cc_final: 0.8216 (m) REVERT: 8 56 MET cc_start: 0.6521 (tpp) cc_final: 0.6003 (tpp) REVERT: 1 141 VAL cc_start: 0.7487 (OUTLIER) cc_final: 0.7154 (t) REVERT: 4 29 LEU cc_start: 0.9142 (OUTLIER) cc_final: 0.8790 (mp) REVERT: 4 134 LEU cc_start: 0.8446 (tp) cc_final: 0.8183 (tp) REVERT: 4 141 VAL cc_start: 0.7366 (OUTLIER) cc_final: 0.6981 (t) REVERT: 5 62 GLU cc_start: 0.9200 (mp0) cc_final: 0.8920 (mp0) REVERT: 5 66 ASN cc_start: 0.8223 (p0) cc_final: 0.7920 (p0) REVERT: 5 134 LEU cc_start: 0.8440 (tp) cc_final: 0.8180 (tp) REVERT: 2 62 GLU cc_start: 0.9245 (mp0) cc_final: 0.8995 (mp0) REVERT: 2 66 ASN cc_start: 0.8264 (p0) cc_final: 0.7973 (p0) REVERT: 2 134 LEU cc_start: 0.8460 (tp) cc_final: 0.8207 (tp) REVERT: T 49 ILE cc_start: 0.8914 (OUTLIER) cc_final: 0.8640 (mm) REVERT: W 49 ILE cc_start: 0.8945 (OUTLIER) cc_final: 0.8667 (mm) REVERT: W 59 LYS cc_start: 0.8634 (OUTLIER) cc_final: 0.8264 (mtmt) REVERT: X 5 GLN cc_start: 0.8598 (pt0) cc_final: 0.8345 (pt0) REVERT: X 96 SER cc_start: 0.8698 (m) cc_final: 0.8422 (p) REVERT: U 96 SER cc_start: 0.8698 (m) cc_final: 0.8392 (p) REVERT: V 2 MET cc_start: 0.8825 (ptp) cc_final: 0.8616 (ptp) REVERT: V 59 LYS cc_start: 0.8843 (mmmt) cc_final: 0.8476 (mtmt) REVERT: N 238 PHE cc_start: 0.8638 (p90) cc_final: 0.8343 (p90) REVERT: N 298 HIS cc_start: 0.7860 (m90) cc_final: 0.7597 (m170) REVERT: Q 120 ARG cc_start: 0.8315 (OUTLIER) cc_final: 0.7871 (ttp-170) REVERT: Q 136 GLN cc_start: 0.8129 (mp10) cc_final: 0.7915 (mm-40) REVERT: R 42 LYS cc_start: 0.8949 (mmtp) cc_final: 0.8393 (mttm) REVERT: R 120 ARG cc_start: 0.8368 (OUTLIER) cc_final: 0.7982 (ttp-170) REVERT: R 232 THR cc_start: 0.8343 (OUTLIER) cc_final: 0.8068 (m) REVERT: O 9 VAL cc_start: 0.6221 (t) cc_final: 0.5974 (p) REVERT: O 42 LYS cc_start: 0.8896 (mmmm) cc_final: 0.8432 (mttm) REVERT: O 232 THR cc_start: 0.8356 (OUTLIER) cc_final: 0.8091 (m) REVERT: O 298 HIS cc_start: 0.7671 (m90) cc_final: 0.7447 (m90) REVERT: P 10 THR cc_start: 0.8625 (OUTLIER) cc_final: 0.8422 (t) REVERT: P 73 TYR cc_start: 0.9160 (m-10) cc_final: 0.8895 (m-80) REVERT: P 94 GLN cc_start: 0.8543 (tp40) cc_final: 0.8151 (tp-100) REVERT: g 147 LEU cc_start: 0.9403 (OUTLIER) cc_final: 0.9072 (tp) REVERT: g 187 ARG cc_start: 0.8213 (ptm-80) cc_final: 0.7225 (ptt180) REVERT: l 56 MET cc_start: 0.8033 (tpp) cc_final: 0.7635 (tpp) REVERT: l 272 ARG cc_start: 0.8400 (ptp-170) cc_final: 0.8068 (ptt180) REVERT: k 40 ARG cc_start: 0.7329 (ttm110) cc_final: 0.6839 (ptm160) REVERT: k 56 MET cc_start: 0.7845 (tpp) cc_final: 0.7506 (tpp) REVERT: k 171 LEU cc_start: 0.9160 (OUTLIER) cc_final: 0.8785 (tp) REVERT: k 178 ASN cc_start: 0.8717 (t0) cc_final: 0.8354 (m-40) REVERT: k 187 ARG cc_start: 0.8217 (ptm-80) cc_final: 0.7092 (ptt180) REVERT: j 40 ARG cc_start: 0.7109 (ttm110) cc_final: 0.6866 (ttm-80) REVERT: j 71 GLN cc_start: 0.8324 (OUTLIER) cc_final: 0.8072 (tt0) REVERT: j 147 LEU cc_start: 0.9384 (OUTLIER) cc_final: 0.9041 (tp) REVERT: j 187 ARG cc_start: 0.8219 (ptm-80) cc_final: 0.7242 (ptt180) REVERT: i 56 MET cc_start: 0.8072 (tpp) cc_final: 0.7762 (tpp) REVERT: i 272 ARG cc_start: 0.8351 (ptp-170) cc_final: 0.7986 (ptt180) REVERT: i 278 LEU cc_start: 0.9430 (OUTLIER) cc_final: 0.9148 (mt) REVERT: A 333 ASN cc_start: 0.7997 (t0) cc_final: 0.7144 (p0) REVERT: B 333 ASN cc_start: 0.8125 (t0) cc_final: 0.7318 (p0) REVERT: E 51 SER cc_start: 0.8451 (t) cc_final: 0.8153 (p) REVERT: E 333 ASN cc_start: 0.7859 (t0) cc_final: 0.7164 (p0) REVERT: F 291 MET cc_start: 0.8212 (mmm) cc_final: 0.7923 (mmm) REVERT: F 333 ASN cc_start: 0.8146 (t0) cc_final: 0.7391 (p0) REVERT: C 143 MET cc_start: 0.8867 (OUTLIER) cc_final: 0.8622 (ttm) REVERT: C 333 ASN cc_start: 0.8146 (t0) cc_final: 0.7346 (p0) REVERT: D 137 GLN cc_start: 0.8435 (tp40) cc_final: 0.8025 (tp40) REVERT: D 333 ASN cc_start: 0.8012 (t0) cc_final: 0.7130 (p0) REVERT: H 38 TYR cc_start: 0.9006 (t80) cc_final: 0.8702 (t80) REVERT: K 18 SER cc_start: 0.9011 (t) cc_final: 0.8703 (p) REVERT: K 38 TYR cc_start: 0.8986 (t80) cc_final: 0.8670 (t80) REVERT: K 75 LEU cc_start: 0.8724 (OUTLIER) cc_final: 0.7971 (pp) REVERT: L 124 LYS cc_start: 0.8650 (mmtm) cc_final: 0.8433 (mmtt) REVERT: I 124 LYS cc_start: 0.8633 (mmtm) cc_final: 0.8412 (mmtt) REVERT: t 257 HIS cc_start: 0.8026 (OUTLIER) cc_final: 0.6856 (t-90) REVERT: x 283 CYS cc_start: 0.7096 (OUTLIER) cc_final: 0.6058 (m) REVERT: u 113 SER cc_start: 0.8716 (t) cc_final: 0.8444 (p) REVERT: u 283 CYS cc_start: 0.7093 (OUTLIER) cc_final: 0.6066 (m) outliers start: 606 outliers final: 474 residues processed: 2489 average time/residue: 0.9088 time to fit residues: 3898.7457 Evaluate side-chains 2489 residues out of total 10698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 496 poor density : 1993 time to evaluate : 8.407 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain m residue 166 LEU Chi-restraints excluded: chain m residue 191 VAL Chi-restraints excluded: chain m residue 200 VAL Chi-restraints excluded: chain M residue 11 ASN Chi-restraints excluded: chain M residue 24 SER Chi-restraints excluded: chain M residue 50 THR Chi-restraints excluded: chain M residue 54 ASP Chi-restraints excluded: chain M residue 79 VAL Chi-restraints excluded: chain M residue 85 VAL Chi-restraints excluded: chain M residue 87 THR Chi-restraints excluded: chain M residue 96 SER Chi-restraints excluded: chain M residue 121 PHE Chi-restraints excluded: chain M residue 182 ASP Chi-restraints excluded: chain M residue 185 VAL Chi-restraints excluded: chain M residue 187 VAL Chi-restraints excluded: chain M residue 192 THR Chi-restraints excluded: chain M residue 236 VAL Chi-restraints excluded: chain M residue 237 GLU Chi-restraints excluded: chain M residue 257 THR Chi-restraints excluded: chain M residue 276 SER Chi-restraints excluded: chain M residue 309 THR Chi-restraints excluded: chain M residue 335 GLU Chi-restraints excluded: chain M residue 353 VAL Chi-restraints excluded: chain M residue 362 VAL Chi-restraints excluded: chain S residue 100 VAL Chi-restraints excluded: chain S residue 106 LEU Chi-restraints excluded: chain S residue 130 SER Chi-restraints excluded: chain S residue 136 VAL Chi-restraints excluded: chain S residue 148 ASN Chi-restraints excluded: chain 0 residue 3 SER Chi-restraints excluded: chain 0 residue 11 SER Chi-restraints excluded: chain 0 residue 129 LEU Chi-restraints excluded: chain 0 residue 135 LEU Chi-restraints excluded: chain 0 residue 145 LEU Chi-restraints excluded: chain a residue 20 GLN Chi-restraints excluded: chain a residue 38 GLU Chi-restraints excluded: chain a residue 89 VAL Chi-restraints excluded: chain a residue 90 ASP Chi-restraints excluded: chain a residue 94 SER Chi-restraints excluded: chain a residue 98 GLU Chi-restraints excluded: chain 6 residue 32 LEU Chi-restraints excluded: chain h residue 53 SER Chi-restraints excluded: chain h residue 127 TRP Chi-restraints excluded: chain h residue 137 SER Chi-restraints excluded: chain h residue 180 SER Chi-restraints excluded: chain h residue 226 LEU Chi-restraints excluded: chain b residue 7 ARG Chi-restraints excluded: chain b residue 38 GLU Chi-restraints excluded: chain b residue 77 SER Chi-restraints excluded: chain b residue 89 VAL Chi-restraints excluded: chain e residue 38 GLU Chi-restraints excluded: chain e residue 89 VAL Chi-restraints excluded: chain f residue 38 GLU Chi-restraints excluded: chain f residue 47 VAL Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 90 ASP Chi-restraints excluded: chain f residue 91 LEU Chi-restraints excluded: chain f residue 98 GLU Chi-restraints excluded: chain c residue 38 GLU Chi-restraints excluded: chain c residue 47 VAL Chi-restraints excluded: chain c residue 89 VAL Chi-restraints excluded: chain c residue 90 ASP Chi-restraints excluded: chain c residue 91 LEU Chi-restraints excluded: chain c residue 96 VAL Chi-restraints excluded: chain c residue 98 GLU Chi-restraints excluded: chain d residue 20 GLN Chi-restraints excluded: chain d residue 38 GLU Chi-restraints excluded: chain d residue 77 SER Chi-restraints excluded: chain d residue 89 VAL Chi-restraints excluded: chain d residue 90 ASP Chi-restraints excluded: chain d residue 94 SER Chi-restraints excluded: chain d residue 98 GLU Chi-restraints excluded: chain 7 residue 49 LEU Chi-restraints excluded: chain Z residue 25 LEU Chi-restraints excluded: chain Z residue 49 LEU Chi-restraints excluded: chain 8 residue 3 THR Chi-restraints excluded: chain 8 residue 25 LEU Chi-restraints excluded: chain 8 residue 49 LEU Chi-restraints excluded: chain 9 residue 49 LEU Chi-restraints excluded: chain n residue 191 VAL Chi-restraints excluded: chain n residue 200 VAL Chi-restraints excluded: chain q residue 83 ASP Chi-restraints excluded: chain q residue 191 VAL Chi-restraints excluded: chain q residue 200 VAL Chi-restraints excluded: chain r residue 32 GLU Chi-restraints excluded: chain r residue 42 VAL Chi-restraints excluded: chain r residue 163 ILE Chi-restraints excluded: chain r residue 166 LEU Chi-restraints excluded: chain r residue 191 VAL Chi-restraints excluded: chain o residue 42 VAL Chi-restraints excluded: chain o residue 163 ILE Chi-restraints excluded: chain o residue 191 VAL Chi-restraints excluded: chain o residue 200 VAL Chi-restraints excluded: chain p residue 163 ILE Chi-restraints excluded: chain p residue 166 LEU Chi-restraints excluded: chain p residue 200 VAL Chi-restraints excluded: chain 1 residue 3 SER Chi-restraints excluded: chain 1 residue 11 SER Chi-restraints excluded: chain 1 residue 74 LEU Chi-restraints excluded: chain 1 residue 116 VAL Chi-restraints excluded: chain 1 residue 129 LEU Chi-restraints excluded: chain 1 residue 135 LEU Chi-restraints excluded: chain 1 residue 141 VAL Chi-restraints excluded: chain 1 residue 145 LEU Chi-restraints excluded: chain 4 residue 3 SER Chi-restraints excluded: chain 4 residue 11 SER Chi-restraints excluded: chain 4 residue 29 LEU Chi-restraints excluded: chain 4 residue 53 ASP Chi-restraints excluded: chain 4 residue 74 LEU Chi-restraints excluded: chain 4 residue 116 VAL Chi-restraints excluded: chain 4 residue 129 LEU Chi-restraints excluded: chain 4 residue 141 VAL Chi-restraints excluded: chain 4 residue 145 LEU Chi-restraints excluded: chain 5 residue 3 SER Chi-restraints excluded: chain 5 residue 11 SER Chi-restraints excluded: chain 5 residue 29 LEU Chi-restraints excluded: chain 5 residue 53 ASP Chi-restraints excluded: chain 5 residue 73 VAL Chi-restraints excluded: chain 5 residue 145 LEU Chi-restraints excluded: chain 2 residue 3 SER Chi-restraints excluded: chain 2 residue 11 SER Chi-restraints excluded: chain 2 residue 29 LEU Chi-restraints excluded: chain 2 residue 53 ASP Chi-restraints excluded: chain 2 residue 145 LEU Chi-restraints excluded: chain 3 residue 3 SER Chi-restraints excluded: chain 3 residue 11 SER Chi-restraints excluded: chain 3 residue 53 ASP Chi-restraints excluded: chain 3 residue 129 LEU Chi-restraints excluded: chain 3 residue 141 VAL Chi-restraints excluded: chain 3 residue 145 LEU Chi-restraints excluded: chain T residue 3 ILE Chi-restraints excluded: chain T residue 33 VAL Chi-restraints excluded: chain T residue 49 ILE Chi-restraints excluded: chain T residue 100 VAL Chi-restraints excluded: chain T residue 106 LEU Chi-restraints excluded: chain T residue 109 GLU Chi-restraints excluded: chain T residue 111 ASP Chi-restraints excluded: chain T residue 130 SER Chi-restraints excluded: chain T residue 136 VAL Chi-restraints excluded: chain T residue 147 VAL Chi-restraints excluded: chain W residue 3 ILE Chi-restraints excluded: chain W residue 33 VAL Chi-restraints excluded: chain W residue 49 ILE Chi-restraints excluded: chain W residue 59 LYS Chi-restraints excluded: chain W residue 88 SER Chi-restraints excluded: chain W residue 100 VAL Chi-restraints excluded: chain W residue 106 LEU Chi-restraints excluded: chain W residue 109 GLU Chi-restraints excluded: chain W residue 111 ASP Chi-restraints excluded: chain W residue 130 SER Chi-restraints excluded: chain W residue 147 VAL Chi-restraints excluded: chain X residue 7 LEU Chi-restraints excluded: chain X residue 8 THR Chi-restraints excluded: chain X residue 100 VAL Chi-restraints excluded: chain X residue 106 LEU Chi-restraints excluded: chain X residue 130 SER Chi-restraints excluded: chain X residue 136 VAL Chi-restraints excluded: chain X residue 148 ASN Chi-restraints excluded: chain U residue 7 LEU Chi-restraints excluded: chain U residue 25 SER Chi-restraints excluded: chain U residue 106 LEU Chi-restraints excluded: chain U residue 130 SER Chi-restraints excluded: chain U residue 136 VAL Chi-restraints excluded: chain V residue 100 VAL Chi-restraints excluded: chain V residue 106 LEU Chi-restraints excluded: chain V residue 109 GLU Chi-restraints excluded: chain V residue 130 SER Chi-restraints excluded: chain N residue 11 ASN Chi-restraints excluded: chain N residue 50 THR Chi-restraints excluded: chain N residue 87 THR Chi-restraints excluded: chain N residue 96 SER Chi-restraints excluded: chain N residue 182 ASP Chi-restraints excluded: chain N residue 187 VAL Chi-restraints excluded: chain N residue 192 THR Chi-restraints excluded: chain N residue 229 VAL Chi-restraints excluded: chain N residue 257 THR Chi-restraints excluded: chain N residue 271 THR Chi-restraints excluded: chain N residue 276 SER Chi-restraints excluded: chain N residue 335 GLU Chi-restraints excluded: chain N residue 353 VAL Chi-restraints excluded: chain N residue 374 VAL Chi-restraints excluded: chain Q residue 11 ASN Chi-restraints excluded: chain Q residue 50 THR Chi-restraints excluded: chain Q residue 87 THR Chi-restraints excluded: chain Q residue 96 SER Chi-restraints excluded: chain Q residue 120 ARG Chi-restraints excluded: chain Q residue 182 ASP Chi-restraints excluded: chain Q residue 192 THR Chi-restraints excluded: chain Q residue 229 VAL Chi-restraints excluded: chain Q residue 232 THR Chi-restraints excluded: chain Q residue 257 THR Chi-restraints excluded: chain Q residue 271 THR Chi-restraints excluded: chain Q residue 276 SER Chi-restraints excluded: chain Q residue 335 GLU Chi-restraints excluded: chain Q residue 353 VAL Chi-restraints excluded: chain Q residue 374 VAL Chi-restraints excluded: chain R residue 10 THR Chi-restraints excluded: chain R residue 11 ASN Chi-restraints excluded: chain R residue 32 VAL Chi-restraints excluded: chain R residue 50 THR Chi-restraints excluded: chain R residue 87 THR Chi-restraints excluded: chain R residue 96 SER Chi-restraints excluded: chain R residue 120 ARG Chi-restraints excluded: chain R residue 156 LEU Chi-restraints excluded: chain R residue 182 ASP Chi-restraints excluded: chain R residue 187 VAL Chi-restraints excluded: chain R residue 192 THR Chi-restraints excluded: chain R residue 229 VAL Chi-restraints excluded: chain R residue 232 THR Chi-restraints excluded: chain R residue 257 THR Chi-restraints excluded: chain R residue 276 SER Chi-restraints excluded: chain R residue 302 VAL Chi-restraints excluded: chain R residue 314 VAL Chi-restraints excluded: chain R residue 316 GLU Chi-restraints excluded: chain R residue 335 GLU Chi-restraints excluded: chain R residue 353 VAL Chi-restraints excluded: chain R residue 360 THR Chi-restraints excluded: chain R residue 362 VAL Chi-restraints excluded: chain O residue 10 THR Chi-restraints excluded: chain O residue 32 VAL Chi-restraints excluded: chain O residue 50 THR Chi-restraints excluded: chain O residue 87 THR Chi-restraints excluded: chain O residue 96 SER Chi-restraints excluded: chain O residue 182 ASP Chi-restraints excluded: chain O residue 187 VAL Chi-restraints excluded: chain O residue 192 THR Chi-restraints excluded: chain O residue 227 LYS Chi-restraints excluded: chain O residue 229 VAL Chi-restraints excluded: chain O residue 232 THR Chi-restraints excluded: chain O residue 257 THR Chi-restraints excluded: chain O residue 276 SER Chi-restraints excluded: chain O residue 302 VAL Chi-restraints excluded: chain O residue 314 VAL Chi-restraints excluded: chain O residue 335 GLU Chi-restraints excluded: chain O residue 353 VAL Chi-restraints excluded: chain O residue 360 THR Chi-restraints excluded: chain O residue 362 VAL Chi-restraints excluded: chain O residue 374 VAL Chi-restraints excluded: chain P residue 2 SER Chi-restraints excluded: chain P residue 10 THR Chi-restraints excluded: chain P residue 11 ASN Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 50 THR Chi-restraints excluded: chain P residue 54 ASP Chi-restraints excluded: chain P residue 79 VAL Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 96 SER Chi-restraints excluded: chain P residue 121 PHE Chi-restraints excluded: chain P residue 161 SER Chi-restraints excluded: chain P residue 182 ASP Chi-restraints excluded: chain P residue 187 VAL Chi-restraints excluded: chain P residue 192 THR Chi-restraints excluded: chain P residue 236 VAL Chi-restraints excluded: chain P residue 257 THR Chi-restraints excluded: chain P residue 276 SER Chi-restraints excluded: chain P residue 309 THR Chi-restraints excluded: chain P residue 335 GLU Chi-restraints excluded: chain P residue 353 VAL Chi-restraints excluded: chain P residue 362 VAL Chi-restraints excluded: chain g residue 147 LEU Chi-restraints excluded: chain g residue 180 SER Chi-restraints excluded: chain g residue 227 GLU Chi-restraints excluded: chain g residue 272 ARG Chi-restraints excluded: chain l residue 19 GLU Chi-restraints excluded: chain l residue 48 ASN Chi-restraints excluded: chain l residue 53 SER Chi-restraints excluded: chain l residue 127 TRP Chi-restraints excluded: chain l residue 180 SER Chi-restraints excluded: chain l residue 226 LEU Chi-restraints excluded: chain k residue 53 SER Chi-restraints excluded: chain k residue 127 TRP Chi-restraints excluded: chain k residue 137 SER Chi-restraints excluded: chain k residue 171 LEU Chi-restraints excluded: chain k residue 175 SER Chi-restraints excluded: chain k residue 180 SER Chi-restraints excluded: chain k residue 201 ILE Chi-restraints excluded: chain k residue 226 LEU Chi-restraints excluded: chain j residue 71 GLN Chi-restraints excluded: chain j residue 127 TRP Chi-restraints excluded: chain j residue 137 SER Chi-restraints excluded: chain j residue 147 LEU Chi-restraints excluded: chain j residue 180 SER Chi-restraints excluded: chain j residue 227 GLU Chi-restraints excluded: chain j residue 272 ARG Chi-restraints excluded: chain i residue 53 SER Chi-restraints excluded: chain i residue 127 TRP Chi-restraints excluded: chain i residue 150 GLN Chi-restraints excluded: chain i residue 180 SER Chi-restraints excluded: chain i residue 226 LEU Chi-restraints excluded: chain i residue 278 LEU Chi-restraints excluded: chain s residue 3 ILE Chi-restraints excluded: chain s residue 44 SER Chi-restraints excluded: chain s residue 47 VAL Chi-restraints excluded: chain s residue 74 LEU Chi-restraints excluded: chain s residue 78 SER Chi-restraints excluded: chain s residue 117 LEU Chi-restraints excluded: chain s residue 187 ASN Chi-restraints excluded: chain s residue 200 VAL Chi-restraints excluded: chain s residue 210 VAL Chi-restraints excluded: chain s residue 238 SER Chi-restraints excluded: chain s residue 289 THR Chi-restraints excluded: chain A residue 7 VAL Chi-restraints excluded: chain A residue 14 ILE Chi-restraints excluded: chain A residue 32 VAL Chi-restraints excluded: chain A residue 54 ASP Chi-restraints excluded: chain A residue 83 VAL Chi-restraints excluded: chain A residue 96 SER Chi-restraints excluded: chain A residue 107 GLU Chi-restraints excluded: chain A residue 161 SER Chi-restraints excluded: chain A residue 162 THR Chi-restraints excluded: chain A residue 257 THR Chi-restraints excluded: chain A residue 259 ILE Chi-restraints excluded: chain A residue 276 SER Chi-restraints excluded: chain A residue 294 ILE Chi-restraints excluded: chain A residue 302 VAL Chi-restraints excluded: chain A residue 353 VAL Chi-restraints excluded: chain A residue 383 LEU Chi-restraints excluded: chain G residue 17 VAL Chi-restraints excluded: chain G residue 25 SER Chi-restraints excluded: chain G residue 33 VAL Chi-restraints excluded: chain G residue 82 ASN Chi-restraints excluded: chain G residue 106 LEU Chi-restraints excluded: chain G residue 109 GLU Chi-restraints excluded: chain G residue 130 SER Chi-restraints excluded: chain B residue 7 VAL Chi-restraints excluded: chain B residue 14 ILE Chi-restraints excluded: chain B residue 32 VAL Chi-restraints excluded: chain B residue 34 THR Chi-restraints excluded: chain B residue 49 LEU Chi-restraints excluded: chain B residue 54 ASP Chi-restraints excluded: chain B residue 65 ILE Chi-restraints excluded: chain B residue 96 SER Chi-restraints excluded: chain B residue 163 ASP Chi-restraints excluded: chain B residue 176 LYS Chi-restraints excluded: chain B residue 192 THR Chi-restraints excluded: chain B residue 222 SER Chi-restraints excluded: chain B residue 229 VAL Chi-restraints excluded: chain B residue 259 ILE Chi-restraints excluded: chain B residue 276 SER Chi-restraints excluded: chain B residue 302 VAL Chi-restraints excluded: chain B residue 353 VAL Chi-restraints excluded: chain B residue 362 VAL Chi-restraints excluded: chain B residue 372 VAL Chi-restraints excluded: chain B residue 375 THR Chi-restraints excluded: chain B residue 383 LEU Chi-restraints excluded: chain E residue 7 VAL Chi-restraints excluded: chain E residue 14 ILE Chi-restraints excluded: chain E residue 32 VAL Chi-restraints excluded: chain E residue 54 ASP Chi-restraints excluded: chain E residue 222 SER Chi-restraints excluded: chain E residue 227 LYS Chi-restraints excluded: chain E residue 259 ILE Chi-restraints excluded: chain E residue 276 SER Chi-restraints excluded: chain E residue 302 VAL Chi-restraints excluded: chain E residue 353 VAL Chi-restraints excluded: chain E residue 362 VAL Chi-restraints excluded: chain E residue 372 VAL Chi-restraints excluded: chain E residue 375 THR Chi-restraints excluded: chain F residue 7 VAL Chi-restraints excluded: chain F residue 32 VAL Chi-restraints excluded: chain F residue 34 THR Chi-restraints excluded: chain F residue 54 ASP Chi-restraints excluded: chain F residue 65 ILE Chi-restraints excluded: chain F residue 96 SER Chi-restraints excluded: chain F residue 116 ASP Chi-restraints excluded: chain F residue 161 SER Chi-restraints excluded: chain F residue 162 THR Chi-restraints excluded: chain F residue 257 THR Chi-restraints excluded: chain F residue 259 ILE Chi-restraints excluded: chain F residue 294 ILE Chi-restraints excluded: chain F residue 302 VAL Chi-restraints excluded: chain F residue 341 ASP Chi-restraints excluded: chain F residue 353 VAL Chi-restraints excluded: chain F residue 374 VAL Chi-restraints excluded: chain F residue 375 THR Chi-restraints excluded: chain C residue 7 VAL Chi-restraints excluded: chain C residue 10 THR Chi-restraints excluded: chain C residue 14 ILE Chi-restraints excluded: chain C residue 32 VAL Chi-restraints excluded: chain C residue 54 ASP Chi-restraints excluded: chain C residue 96 SER Chi-restraints excluded: chain C residue 116 ASP Chi-restraints excluded: chain C residue 143 MET Chi-restraints excluded: chain C residue 161 SER Chi-restraints excluded: chain C residue 192 THR Chi-restraints excluded: chain C residue 259 ILE Chi-restraints excluded: chain C residue 302 VAL Chi-restraints excluded: chain C residue 353 VAL Chi-restraints excluded: chain C residue 374 VAL Chi-restraints excluded: chain C residue 375 THR Chi-restraints excluded: chain D residue 7 VAL Chi-restraints excluded: chain D residue 14 ILE Chi-restraints excluded: chain D residue 32 VAL Chi-restraints excluded: chain D residue 34 THR Chi-restraints excluded: chain D residue 54 ASP Chi-restraints excluded: chain D residue 96 SER Chi-restraints excluded: chain D residue 161 SER Chi-restraints excluded: chain D residue 162 THR Chi-restraints excluded: chain D residue 222 SER Chi-restraints excluded: chain D residue 227 LYS Chi-restraints excluded: chain D residue 229 VAL Chi-restraints excluded: chain D residue 257 THR Chi-restraints excluded: chain D residue 259 ILE Chi-restraints excluded: chain D residue 276 SER Chi-restraints excluded: chain D residue 294 ILE Chi-restraints excluded: chain D residue 302 VAL Chi-restraints excluded: chain D residue 353 VAL Chi-restraints excluded: chain D residue 362 VAL Chi-restraints excluded: chain H residue 25 SER Chi-restraints excluded: chain H residue 33 VAL Chi-restraints excluded: chain H residue 82 ASN Chi-restraints excluded: chain H residue 106 LEU Chi-restraints excluded: chain H residue 109 GLU Chi-restraints excluded: chain H residue 114 ASP Chi-restraints excluded: chain H residue 130 SER Chi-restraints excluded: chain H residue 147 VAL Chi-restraints excluded: chain K residue 7 LEU Chi-restraints excluded: chain K residue 25 SER Chi-restraints excluded: chain K residue 33 VAL Chi-restraints excluded: chain K residue 75 LEU Chi-restraints excluded: chain K residue 82 ASN Chi-restraints excluded: chain K residue 109 GLU Chi-restraints excluded: chain K residue 114 ASP Chi-restraints excluded: chain K residue 147 VAL Chi-restraints excluded: chain L residue 25 SER Chi-restraints excluded: chain L residue 36 GLU Chi-restraints excluded: chain L residue 47 VAL Chi-restraints excluded: chain L residue 78 GLN Chi-restraints excluded: chain L residue 82 ASN Chi-restraints excluded: chain L residue 106 LEU Chi-restraints excluded: chain L residue 109 GLU Chi-restraints excluded: chain L residue 130 SER Chi-restraints excluded: chain L residue 147 VAL Chi-restraints excluded: chain I residue 3 ILE Chi-restraints excluded: chain I residue 25 SER Chi-restraints excluded: chain I residue 47 VAL Chi-restraints excluded: chain I residue 82 ASN Chi-restraints excluded: chain I residue 106 LEU Chi-restraints excluded: chain I residue 109 GLU Chi-restraints excluded: chain I residue 130 SER Chi-restraints excluded: chain I residue 147 VAL Chi-restraints excluded: chain J residue 17 VAL Chi-restraints excluded: chain J residue 25 SER Chi-restraints excluded: chain J residue 33 VAL Chi-restraints excluded: chain J residue 82 ASN Chi-restraints excluded: chain J residue 106 LEU Chi-restraints excluded: chain J residue 109 GLU Chi-restraints excluded: chain J residue 130 SER Chi-restraints excluded: chain t residue 3 ILE Chi-restraints excluded: chain t residue 4 ASP Chi-restraints excluded: chain t residue 44 SER Chi-restraints excluded: chain t residue 200 VAL Chi-restraints excluded: chain t residue 238 SER Chi-restraints excluded: chain t residue 257 HIS Chi-restraints excluded: chain t residue 289 THR Chi-restraints excluded: chain w residue 3 ILE Chi-restraints excluded: chain w residue 44 SER Chi-restraints excluded: chain w residue 200 VAL Chi-restraints excluded: chain w residue 226 ARG Chi-restraints excluded: chain w residue 238 SER Chi-restraints excluded: chain w residue 246 ASP Chi-restraints excluded: chain w residue 257 HIS Chi-restraints excluded: chain w residue 289 THR Chi-restraints excluded: chain x residue 44 SER Chi-restraints excluded: chain x residue 47 VAL Chi-restraints excluded: chain x residue 73 MET Chi-restraints excluded: chain x residue 97 ARG Chi-restraints excluded: chain x residue 163 ILE Chi-restraints excluded: chain x residue 238 SER Chi-restraints excluded: chain x residue 257 HIS Chi-restraints excluded: chain x residue 261 VAL Chi-restraints excluded: chain x residue 283 CYS Chi-restraints excluded: chain x residue 289 THR Chi-restraints excluded: chain u residue 3 ILE Chi-restraints excluded: chain u residue 39 THR Chi-restraints excluded: chain u residue 44 SER Chi-restraints excluded: chain u residue 47 VAL Chi-restraints excluded: chain u residue 73 MET Chi-restraints excluded: chain u residue 97 ARG Chi-restraints excluded: chain u residue 163 ILE Chi-restraints excluded: chain u residue 238 SER Chi-restraints excluded: chain u residue 257 HIS Chi-restraints excluded: chain u residue 261 VAL Chi-restraints excluded: chain u residue 279 GLN Chi-restraints excluded: chain u residue 283 CYS Chi-restraints excluded: chain u residue 289 THR Chi-restraints excluded: chain v residue 3 ILE Chi-restraints excluded: chain v residue 13 VAL Chi-restraints excluded: chain v residue 44 SER Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain v residue 74 LEU Chi-restraints excluded: chain v residue 78 SER Chi-restraints excluded: chain v residue 187 ASN Chi-restraints excluded: chain v residue 200 VAL Chi-restraints excluded: chain v residue 238 SER Chi-restraints excluded: chain v residue 289 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1338 random chunks: chunk 1248 optimal weight: 30.0000 chunk 145 optimal weight: 4.9990 chunk 737 optimal weight: 10.0000 chunk 945 optimal weight: 7.9990 chunk 732 optimal weight: 30.0000 chunk 1089 optimal weight: 4.9990 chunk 722 optimal weight: 0.8980 chunk 1289 optimal weight: 8.9990 chunk 807 optimal weight: 4.9990 chunk 786 optimal weight: 10.0000 chunk 595 optimal weight: 7.9990 overall best weight: 4.7788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: M 77 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 h 150 GLN ** 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** ** W 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 5 GLN U 63 ASN ** V 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** Q 137 GLN R 137 GLN R 160 ASN O 137 GLN O 160 ASN P 77 GLN P 160 ASN ** g 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 75 ASN g 249 GLN l 48 ASN l 75 ASN ** l 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 48 ASN ** k 172 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 174 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 75 ASN j 249 GLN ** i 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 327 ASN G 71 ASN G 78 GLN G 148 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 E 327 ASN C 327 ASN D 11 ASN H 37 GLN ** H 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 37 GLN ** L 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 37 GLN I 78 GLN I 164 ASN J 9 ASN J 71 ASN J 78 GLN Total number of N/Q/H flips: 37 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8229 moved from start: 0.4492 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.080 105258 Z= 0.353 Angle : 0.680 13.869 143088 Z= 0.347 Chirality : 0.047 0.294 16296 Planarity : 0.005 0.074 18954 Dihedral : 5.675 29.563 14860 Min Nonbonded Distance : 2.068 Molprobity Statistics. All-atom Clashscore : 12.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.12 % Favored : 90.88 % Rotamer: Outliers : 6.06 % Allowed : 17.46 % Favored : 76.48 % 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: -2.22 (0.07), residues: 13488 helix: -0.40 (0.08), residues: 4206 sheet: -2.01 (0.10), residues: 2346 loop : -1.95 (0.08), residues: 6936 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP E 355 HIS 0.007 0.001 HIS 3 144 PHE 0.024 0.002 PHE G 89 TYR 0.022 0.002 TYR A 264 ARG 0.010 0.001 ARG n 97 *********************** 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 2746 residues out of total 10698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 648 poor density : 2098 time to evaluate : 8.591 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: m 162 LEU cc_start: 0.6441 (mp) cc_final: 0.6172 (mp) REVERT: M 73 TYR cc_start: 0.9146 (m-10) cc_final: 0.8890 (m-80) REVERT: M 94 GLN cc_start: 0.8527 (tp40) cc_final: 0.8153 (tp-100) REVERT: S 59 LYS cc_start: 0.8835 (mmmt) cc_final: 0.8436 (mtmt) REVERT: h 40 ARG cc_start: 0.7288 (ttm110) cc_final: 0.6810 (ptm160) REVERT: h 56 MET cc_start: 0.7836 (tpp) cc_final: 0.7482 (tpp) REVERT: h 178 ASN cc_start: 0.8681 (t0) cc_final: 0.8338 (m-40) REVERT: h 187 ARG cc_start: 0.8268 (ptm-80) cc_final: 0.7152 (ptt180) REVERT: h 212 ARG cc_start: 0.8014 (mtp180) cc_final: 0.7806 (mmm-85) REVERT: f 42 LYS cc_start: 0.8967 (mttt) cc_final: 0.8754 (mttm) REVERT: c 42 LYS cc_start: 0.8911 (mttt) cc_final: 0.8677 (mttm) REVERT: 7 56 MET cc_start: 0.6617 (tpp) cc_final: 0.6165 (tpp) REVERT: Y 56 MET cc_start: 0.6629 (tpp) cc_final: 0.6083 (tpp) REVERT: Z 56 MET cc_start: 0.6492 (tpp) cc_final: 0.5866 (tpp) REVERT: 8 56 MET cc_start: 0.6495 (tpp) cc_final: 0.5888 (tpp) REVERT: 1 29 LEU cc_start: 0.9136 (OUTLIER) cc_final: 0.8779 (mp) REVERT: 1 141 VAL cc_start: 0.7669 (OUTLIER) cc_final: 0.7363 (t) REVERT: 4 29 LEU cc_start: 0.9150 (OUTLIER) cc_final: 0.8810 (mp) REVERT: 4 134 LEU cc_start: 0.8409 (tp) cc_final: 0.8129 (tp) REVERT: 4 141 VAL cc_start: 0.7424 (OUTLIER) cc_final: 0.7060 (t) REVERT: 5 22 PRO cc_start: 0.8173 (Cg_endo) cc_final: 0.7760 (Cg_exo) REVERT: 5 62 GLU cc_start: 0.9195 (mp0) cc_final: 0.8923 (mp0) REVERT: 5 66 ASN cc_start: 0.8223 (p0) cc_final: 0.7930 (p0) REVERT: 5 134 LEU cc_start: 0.8473 (tp) cc_final: 0.8221 (tp) REVERT: 2 62 GLU cc_start: 0.9223 (mp0) cc_final: 0.8946 (mp0) REVERT: 2 66 ASN cc_start: 0.8269 (p0) cc_final: 0.7946 (p0) REVERT: 2 134 LEU cc_start: 0.8450 (tp) cc_final: 0.8185 (tp) REVERT: T 49 ILE cc_start: 0.8977 (OUTLIER) cc_final: 0.8690 (mm) REVERT: W 2 MET cc_start: 0.8785 (OUTLIER) cc_final: 0.8517 (ptp) REVERT: W 49 ILE cc_start: 0.8984 (OUTLIER) cc_final: 0.8721 (mm) REVERT: W 59 LYS cc_start: 0.8607 (OUTLIER) cc_final: 0.8262 (mtmt) REVERT: X 96 SER cc_start: 0.8665 (m) cc_final: 0.8370 (p) REVERT: U 96 SER cc_start: 0.8694 (m) cc_final: 0.8389 (p) REVERT: V 59 LYS cc_start: 0.8830 (mmmt) cc_final: 0.8453 (mtmt) REVERT: N 298 HIS cc_start: 0.7894 (m90) cc_final: 0.7613 (m170) REVERT: Q 120 ARG cc_start: 0.8321 (OUTLIER) cc_final: 0.7926 (ttp-170) REVERT: Q 298 HIS cc_start: 0.7810 (m90) cc_final: 0.7587 (m90) REVERT: R 42 LYS cc_start: 0.8952 (mmtp) cc_final: 0.8407 (mttm) REVERT: R 120 ARG cc_start: 0.8365 (OUTLIER) cc_final: 0.7993 (ttp-170) REVERT: R 232 THR cc_start: 0.8355 (OUTLIER) cc_final: 0.8071 (m) REVERT: O 42 LYS cc_start: 0.8903 (mmmm) cc_final: 0.8451 (mttm) REVERT: O 136 GLN cc_start: 0.8234 (mp10) cc_final: 0.7985 (mm-40) REVERT: O 232 THR cc_start: 0.8344 (OUTLIER) cc_final: 0.8073 (m) REVERT: P 73 TYR cc_start: 0.9200 (m-10) cc_final: 0.8935 (m-80) REVERT: P 94 GLN cc_start: 0.8557 (tp40) cc_final: 0.8147 (tp-100) REVERT: g 147 LEU cc_start: 0.9418 (OUTLIER) cc_final: 0.9071 (tp) REVERT: g 187 ARG cc_start: 0.8225 (ptm-80) cc_final: 0.7271 (ptt180) REVERT: l 56 MET cc_start: 0.8065 (tpp) cc_final: 0.7631 (tpp) REVERT: l 272 ARG cc_start: 0.8360 (ptp-170) cc_final: 0.8048 (ptt180) REVERT: k 40 ARG cc_start: 0.7331 (ttm110) cc_final: 0.6824 (ptm160) REVERT: k 56 MET cc_start: 0.7847 (tpp) cc_final: 0.7489 (tpp) REVERT: k 178 ASN cc_start: 0.8719 (t0) cc_final: 0.8357 (m-40) REVERT: k 187 ARG cc_start: 0.8228 (ptm-80) cc_final: 0.7091 (ptt180) REVERT: j 187 ARG cc_start: 0.8227 (ptm-80) cc_final: 0.7258 (ptt180) REVERT: i 56 MET cc_start: 0.8069 (tpp) cc_final: 0.7618 (tpp) REVERT: i 272 ARG cc_start: 0.8395 (ptp-170) cc_final: 0.8031 (ptt180) REVERT: i 278 LEU cc_start: 0.9414 (OUTLIER) cc_final: 0.9139 (mt) REVERT: A 333 ASN cc_start: 0.8069 (t0) cc_final: 0.7157 (p0) REVERT: B 333 ASN cc_start: 0.8159 (t0) cc_final: 0.7337 (p0) REVERT: E 333 ASN cc_start: 0.7880 (t0) cc_final: 0.7164 (p0) REVERT: F 291 MET cc_start: 0.8113 (mmm) cc_final: 0.7774 (mmm) REVERT: F 333 ASN cc_start: 0.8139 (t0) cc_final: 0.7389 (p0) REVERT: C 333 ASN cc_start: 0.8129 (t0) cc_final: 0.7331 (p0) REVERT: D 77 GLN cc_start: 0.7732 (tp40) cc_final: 0.7524 (tp40) REVERT: D 137 GLN cc_start: 0.8424 (tp40) cc_final: 0.8040 (tp40) REVERT: D 333 ASN cc_start: 0.8078 (t0) cc_final: 0.7162 (p0) REVERT: H 38 TYR cc_start: 0.9025 (t80) cc_final: 0.8723 (t80) REVERT: H 59 LYS cc_start: 0.8982 (mptt) cc_final: 0.8585 (mmtt) REVERT: K 18 SER cc_start: 0.9014 (t) cc_final: 0.8699 (p) REVERT: K 38 TYR cc_start: 0.8992 (t80) cc_final: 0.8697 (t80) REVERT: K 75 LEU cc_start: 0.8869 (OUTLIER) cc_final: 0.8261 (pp) REVERT: K 106 LEU cc_start: 0.9218 (OUTLIER) cc_final: 0.8989 (tp) REVERT: L 106 LEU cc_start: 0.9358 (OUTLIER) cc_final: 0.9016 (tp) REVERT: L 124 LYS cc_start: 0.8638 (mmtm) cc_final: 0.8419 (mmtt) REVERT: I 124 LYS cc_start: 0.8632 (mmtm) cc_final: 0.8425 (mmtt) REVERT: t 134 ARG cc_start: 0.7212 (ptt-90) cc_final: 0.6988 (ptt-90) REVERT: t 283 CYS cc_start: 0.7554 (t) cc_final: 0.7055 (m) REVERT: t 284 THR cc_start: 0.7323 (p) cc_final: 0.7108 (p) REVERT: w 134 ARG cc_start: 0.7207 (ptt-90) cc_final: 0.6990 (ptt-90) REVERT: w 283 CYS cc_start: 0.7564 (t) cc_final: 0.7056 (m) REVERT: x 283 CYS cc_start: 0.7131 (OUTLIER) cc_final: 0.5996 (m) REVERT: u 113 SER cc_start: 0.8712 (t) cc_final: 0.8413 (p) REVERT: u 283 CYS cc_start: 0.7136 (OUTLIER) cc_final: 0.6096 (m) outliers start: 648 outliers final: 518 residues processed: 2529 average time/residue: 0.9107 time to fit residues: 3983.4362 Evaluate side-chains 2550 residues out of total 10698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 537 poor density : 2013 time to evaluate : 8.296 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain m residue 163 ILE Chi-restraints excluded: chain m residue 166 LEU Chi-restraints excluded: chain m residue 191 VAL Chi-restraints excluded: chain m residue 200 VAL Chi-restraints excluded: chain M residue 10 THR Chi-restraints excluded: chain M residue 11 ASN Chi-restraints excluded: chain M residue 50 THR Chi-restraints excluded: chain M residue 54 ASP Chi-restraints excluded: chain M residue 79 VAL Chi-restraints excluded: chain M residue 85 VAL Chi-restraints excluded: chain M residue 96 SER Chi-restraints excluded: chain M residue 121 PHE Chi-restraints excluded: chain M residue 161 SER Chi-restraints excluded: chain M residue 182 ASP Chi-restraints excluded: chain M residue 185 VAL Chi-restraints excluded: chain M residue 187 VAL Chi-restraints excluded: chain M residue 192 THR Chi-restraints excluded: chain M residue 236 VAL Chi-restraints excluded: chain M residue 237 GLU Chi-restraints excluded: chain M residue 245 CYS Chi-restraints excluded: chain M residue 257 THR Chi-restraints excluded: chain M residue 276 SER Chi-restraints excluded: chain M residue 309 THR Chi-restraints excluded: chain M residue 335 GLU Chi-restraints excluded: chain M residue 353 VAL Chi-restraints excluded: chain M residue 362 VAL Chi-restraints excluded: chain S residue 100 VAL Chi-restraints excluded: chain S residue 106 LEU Chi-restraints excluded: chain S residue 109 GLU Chi-restraints excluded: chain S residue 111 ASP Chi-restraints excluded: chain S residue 130 SER Chi-restraints excluded: chain S residue 136 VAL Chi-restraints excluded: chain 0 residue 3 SER Chi-restraints excluded: chain 0 residue 11 SER Chi-restraints excluded: chain 0 residue 129 LEU Chi-restraints excluded: chain 0 residue 135 LEU Chi-restraints excluded: chain 0 residue 141 VAL Chi-restraints excluded: chain 0 residue 145 LEU Chi-restraints excluded: chain a residue 20 GLN Chi-restraints excluded: chain a residue 38 GLU Chi-restraints excluded: chain a residue 89 VAL Chi-restraints excluded: chain a residue 90 ASP Chi-restraints excluded: chain a residue 94 SER Chi-restraints excluded: chain a residue 98 GLU Chi-restraints excluded: chain 6 residue 32 LEU Chi-restraints excluded: chain h residue 48 ASN Chi-restraints excluded: chain h residue 53 SER Chi-restraints excluded: chain h residue 127 TRP Chi-restraints excluded: chain h residue 137 SER Chi-restraints excluded: chain h residue 180 SER Chi-restraints excluded: chain h residue 226 LEU Chi-restraints excluded: chain h residue 241 LEU Chi-restraints excluded: chain b residue 7 ARG Chi-restraints excluded: chain b residue 38 GLU Chi-restraints excluded: chain b residue 89 VAL Chi-restraints excluded: chain b residue 98 GLU Chi-restraints excluded: chain e residue 38 GLU Chi-restraints excluded: chain e residue 89 VAL Chi-restraints excluded: chain f residue 38 GLU Chi-restraints excluded: chain f residue 47 VAL Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 90 ASP Chi-restraints excluded: chain f residue 91 LEU Chi-restraints excluded: chain f residue 96 VAL Chi-restraints excluded: chain c residue 38 GLU Chi-restraints excluded: chain c residue 47 VAL Chi-restraints excluded: chain c residue 89 VAL Chi-restraints excluded: chain c residue 90 ASP Chi-restraints excluded: chain c residue 91 LEU Chi-restraints excluded: chain c residue 96 VAL Chi-restraints excluded: chain c residue 98 GLU Chi-restraints excluded: chain d residue 20 GLN Chi-restraints excluded: chain d residue 38 GLU Chi-restraints excluded: chain d residue 77 SER Chi-restraints excluded: chain d residue 89 VAL Chi-restraints excluded: chain d residue 90 ASP Chi-restraints excluded: chain d residue 94 SER Chi-restraints excluded: chain d residue 98 GLU Chi-restraints excluded: chain 7 residue 49 LEU Chi-restraints excluded: chain Z residue 16 LEU Chi-restraints excluded: chain Z residue 25 LEU Chi-restraints excluded: chain Z residue 49 LEU Chi-restraints excluded: chain 8 residue 3 THR Chi-restraints excluded: chain 8 residue 25 LEU Chi-restraints excluded: chain 8 residue 49 LEU Chi-restraints excluded: chain n residue 83 ASP Chi-restraints excluded: chain n residue 166 LEU Chi-restraints excluded: chain n residue 191 VAL Chi-restraints excluded: chain n residue 200 VAL Chi-restraints excluded: chain q residue 83 ASP Chi-restraints excluded: chain q residue 191 VAL Chi-restraints excluded: chain q residue 200 VAL Chi-restraints excluded: chain r residue 32 GLU Chi-restraints excluded: chain r residue 42 VAL Chi-restraints excluded: chain r residue 163 ILE Chi-restraints excluded: chain r residue 166 LEU Chi-restraints excluded: chain r residue 191 VAL Chi-restraints excluded: chain o residue 42 VAL Chi-restraints excluded: chain o residue 163 ILE Chi-restraints excluded: chain o residue 191 VAL Chi-restraints excluded: chain o residue 200 VAL Chi-restraints excluded: chain p residue 163 ILE Chi-restraints excluded: chain p residue 200 VAL Chi-restraints excluded: chain 1 residue 3 SER Chi-restraints excluded: chain 1 residue 11 SER Chi-restraints excluded: chain 1 residue 29 LEU Chi-restraints excluded: chain 1 residue 74 LEU Chi-restraints excluded: chain 1 residue 116 VAL Chi-restraints excluded: chain 1 residue 129 LEU Chi-restraints excluded: chain 1 residue 141 VAL Chi-restraints excluded: chain 1 residue 145 LEU Chi-restraints excluded: chain 4 residue 3 SER Chi-restraints excluded: chain 4 residue 11 SER Chi-restraints excluded: chain 4 residue 29 LEU Chi-restraints excluded: chain 4 residue 53 ASP Chi-restraints excluded: chain 4 residue 74 LEU Chi-restraints excluded: chain 4 residue 116 VAL Chi-restraints excluded: chain 4 residue 129 LEU Chi-restraints excluded: chain 4 residue 141 VAL Chi-restraints excluded: chain 4 residue 145 LEU Chi-restraints excluded: chain 5 residue 3 SER Chi-restraints excluded: chain 5 residue 11 SER Chi-restraints excluded: chain 5 residue 29 LEU Chi-restraints excluded: chain 5 residue 53 ASP Chi-restraints excluded: chain 5 residue 73 VAL Chi-restraints excluded: chain 5 residue 145 LEU Chi-restraints excluded: chain 2 residue 3 SER Chi-restraints excluded: chain 2 residue 11 SER Chi-restraints excluded: chain 2 residue 29 LEU Chi-restraints excluded: chain 2 residue 53 ASP Chi-restraints excluded: chain 2 residue 145 LEU Chi-restraints excluded: chain 3 residue 3 SER Chi-restraints excluded: chain 3 residue 11 SER Chi-restraints excluded: chain 3 residue 29 LEU Chi-restraints excluded: chain 3 residue 53 ASP Chi-restraints excluded: chain 3 residue 129 LEU Chi-restraints excluded: chain 3 residue 134 LEU Chi-restraints excluded: chain 3 residue 141 VAL Chi-restraints excluded: chain 3 residue 145 LEU Chi-restraints excluded: chain T residue 3 ILE Chi-restraints excluded: chain T residue 33 VAL Chi-restraints excluded: chain T residue 49 ILE Chi-restraints excluded: chain T residue 59 LYS Chi-restraints excluded: chain T residue 100 VAL Chi-restraints excluded: chain T residue 106 LEU Chi-restraints excluded: chain T residue 109 GLU Chi-restraints excluded: chain T residue 111 ASP Chi-restraints excluded: chain T residue 130 SER Chi-restraints excluded: chain T residue 136 VAL Chi-restraints excluded: chain T residue 147 VAL Chi-restraints excluded: chain W residue 2 MET Chi-restraints excluded: chain W residue 5 GLN Chi-restraints excluded: chain W residue 33 VAL Chi-restraints excluded: chain W residue 49 ILE Chi-restraints excluded: chain W residue 59 LYS Chi-restraints excluded: chain W residue 88 SER Chi-restraints excluded: chain W residue 100 VAL Chi-restraints excluded: chain W residue 106 LEU Chi-restraints excluded: chain W residue 109 GLU Chi-restraints excluded: chain W residue 130 SER Chi-restraints excluded: chain W residue 147 VAL Chi-restraints excluded: chain X residue 7 LEU Chi-restraints excluded: chain X residue 100 VAL Chi-restraints excluded: chain X residue 106 LEU Chi-restraints excluded: chain X residue 130 SER Chi-restraints excluded: chain X residue 136 VAL Chi-restraints excluded: chain X residue 148 ASN Chi-restraints excluded: chain U residue 5 GLN Chi-restraints excluded: chain U residue 7 LEU Chi-restraints excluded: chain U residue 25 SER Chi-restraints excluded: chain U residue 106 LEU Chi-restraints excluded: chain U residue 130 SER Chi-restraints excluded: chain U residue 136 VAL Chi-restraints excluded: chain U residue 148 ASN Chi-restraints excluded: chain V residue 100 VAL Chi-restraints excluded: chain V residue 106 LEU Chi-restraints excluded: chain V residue 109 GLU Chi-restraints excluded: chain V residue 130 SER Chi-restraints excluded: chain V residue 136 VAL Chi-restraints excluded: chain V residue 148 ASN Chi-restraints excluded: chain N residue 11 ASN Chi-restraints excluded: chain N residue 50 THR Chi-restraints excluded: chain N residue 87 THR Chi-restraints excluded: chain N residue 96 SER Chi-restraints excluded: chain N residue 182 ASP Chi-restraints excluded: chain N residue 187 VAL Chi-restraints excluded: chain N residue 192 THR Chi-restraints excluded: chain N residue 229 VAL Chi-restraints excluded: chain N residue 257 THR Chi-restraints excluded: chain N residue 271 THR Chi-restraints excluded: chain N residue 276 SER Chi-restraints excluded: chain N residue 335 GLU Chi-restraints excluded: chain N residue 353 VAL Chi-restraints excluded: chain N residue 360 THR Chi-restraints excluded: chain N residue 374 VAL Chi-restraints excluded: chain Q residue 11 ASN Chi-restraints excluded: chain Q residue 50 THR Chi-restraints excluded: chain Q residue 87 THR Chi-restraints excluded: chain Q residue 96 SER Chi-restraints excluded: chain Q residue 120 ARG Chi-restraints excluded: chain Q residue 182 ASP Chi-restraints excluded: chain Q residue 192 THR Chi-restraints excluded: chain Q residue 229 VAL Chi-restraints excluded: chain Q residue 232 THR Chi-restraints excluded: chain Q residue 257 THR Chi-restraints excluded: chain Q residue 271 THR Chi-restraints excluded: chain Q residue 276 SER Chi-restraints excluded: chain Q residue 335 GLU Chi-restraints excluded: chain Q residue 353 VAL Chi-restraints excluded: chain Q residue 360 THR Chi-restraints excluded: chain Q residue 374 VAL Chi-restraints excluded: chain R residue 10 THR Chi-restraints excluded: chain R residue 11 ASN Chi-restraints excluded: chain R residue 32 VAL Chi-restraints excluded: chain R residue 50 THR Chi-restraints excluded: chain R residue 87 THR Chi-restraints excluded: chain R residue 96 SER Chi-restraints excluded: chain R residue 120 ARG Chi-restraints excluded: chain R residue 156 LEU Chi-restraints excluded: chain R residue 161 SER Chi-restraints excluded: chain R residue 182 ASP Chi-restraints excluded: chain R residue 187 VAL Chi-restraints excluded: chain R residue 192 THR Chi-restraints excluded: chain R residue 229 VAL Chi-restraints excluded: chain R residue 232 THR Chi-restraints excluded: chain R residue 257 THR Chi-restraints excluded: chain R residue 276 SER Chi-restraints excluded: chain R residue 302 VAL Chi-restraints excluded: chain R residue 314 VAL Chi-restraints excluded: chain R residue 316 GLU Chi-restraints excluded: chain R residue 335 GLU Chi-restraints excluded: chain R residue 353 VAL Chi-restraints excluded: chain R residue 360 THR Chi-restraints excluded: chain R residue 362 VAL Chi-restraints excluded: chain O residue 10 THR Chi-restraints excluded: chain O residue 32 VAL Chi-restraints excluded: chain O residue 50 THR Chi-restraints excluded: chain O residue 85 VAL Chi-restraints excluded: chain O residue 87 THR Chi-restraints excluded: chain O residue 96 SER Chi-restraints excluded: chain O residue 156 LEU Chi-restraints excluded: chain O residue 161 SER Chi-restraints excluded: chain O residue 182 ASP Chi-restraints excluded: chain O residue 192 THR Chi-restraints excluded: chain O residue 227 LYS Chi-restraints excluded: chain O residue 229 VAL Chi-restraints excluded: chain O residue 232 THR Chi-restraints excluded: chain O residue 257 THR Chi-restraints excluded: chain O residue 276 SER Chi-restraints excluded: chain O residue 302 VAL Chi-restraints excluded: chain O residue 314 VAL Chi-restraints excluded: chain O residue 335 GLU Chi-restraints excluded: chain O residue 353 VAL Chi-restraints excluded: chain O residue 360 THR Chi-restraints excluded: chain O residue 362 VAL Chi-restraints excluded: chain O residue 374 VAL Chi-restraints excluded: chain P residue 11 ASN Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 50 THR Chi-restraints excluded: chain P residue 54 ASP Chi-restraints excluded: chain P residue 79 VAL Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 96 SER Chi-restraints excluded: chain P residue 121 PHE Chi-restraints excluded: chain P residue 176 LYS Chi-restraints excluded: chain P residue 182 ASP Chi-restraints excluded: chain P residue 187 VAL Chi-restraints excluded: chain P residue 192 THR Chi-restraints excluded: chain P residue 236 VAL Chi-restraints excluded: chain P residue 257 THR Chi-restraints excluded: chain P residue 276 SER Chi-restraints excluded: chain P residue 309 THR Chi-restraints excluded: chain P residue 335 GLU Chi-restraints excluded: chain P residue 353 VAL Chi-restraints excluded: chain P residue 362 VAL Chi-restraints excluded: chain g residue 6 GLN Chi-restraints excluded: chain g residue 137 SER Chi-restraints excluded: chain g residue 147 LEU Chi-restraints excluded: chain g residue 180 SER Chi-restraints excluded: chain g residue 227 GLU Chi-restraints excluded: chain g residue 272 ARG Chi-restraints excluded: chain l residue 19 GLU Chi-restraints excluded: chain l residue 53 SER Chi-restraints excluded: chain l residue 127 TRP Chi-restraints excluded: chain l residue 150 GLN Chi-restraints excluded: chain l residue 180 SER Chi-restraints excluded: chain l residue 201 ILE Chi-restraints excluded: chain l residue 226 LEU Chi-restraints excluded: chain l residue 275 THR Chi-restraints excluded: chain k residue 48 ASN Chi-restraints excluded: chain k residue 53 SER Chi-restraints excluded: chain k residue 127 TRP Chi-restraints excluded: chain k residue 137 SER Chi-restraints excluded: chain k residue 171 LEU Chi-restraints excluded: chain k residue 175 SER Chi-restraints excluded: chain k residue 180 SER Chi-restraints excluded: chain k residue 201 ILE Chi-restraints excluded: chain k residue 226 LEU Chi-restraints excluded: chain k residue 241 LEU Chi-restraints excluded: chain j residue 19 GLU Chi-restraints excluded: chain j residue 127 TRP Chi-restraints excluded: chain j residue 137 SER Chi-restraints excluded: chain j residue 147 LEU Chi-restraints excluded: chain j residue 178 ASN Chi-restraints excluded: chain j residue 180 SER Chi-restraints excluded: chain j residue 227 GLU Chi-restraints excluded: chain j residue 272 ARG Chi-restraints excluded: chain i residue 53 SER Chi-restraints excluded: chain i residue 127 TRP Chi-restraints excluded: chain i residue 150 GLN Chi-restraints excluded: chain i residue 180 SER Chi-restraints excluded: chain i residue 201 ILE Chi-restraints excluded: chain i residue 226 LEU Chi-restraints excluded: chain i residue 278 LEU Chi-restraints excluded: chain s residue 3 ILE Chi-restraints excluded: chain s residue 44 SER Chi-restraints excluded: chain s residue 47 VAL Chi-restraints excluded: chain s residue 74 LEU Chi-restraints excluded: chain s residue 78 SER Chi-restraints excluded: chain s residue 117 LEU Chi-restraints excluded: chain s residue 187 ASN Chi-restraints excluded: chain s residue 200 VAL Chi-restraints excluded: chain s residue 210 VAL Chi-restraints excluded: chain s residue 238 SER Chi-restraints excluded: chain s residue 289 THR Chi-restraints excluded: chain A residue 7 VAL Chi-restraints excluded: chain A residue 14 ILE Chi-restraints excluded: chain A residue 32 VAL Chi-restraints excluded: chain A residue 54 ASP Chi-restraints excluded: chain A residue 83 VAL Chi-restraints excluded: chain A residue 96 SER Chi-restraints excluded: chain A residue 161 SER Chi-restraints excluded: chain A residue 162 THR Chi-restraints excluded: chain A residue 192 THR Chi-restraints excluded: chain A residue 257 THR Chi-restraints excluded: chain A residue 259 ILE Chi-restraints excluded: chain A residue 276 SER Chi-restraints excluded: chain A residue 294 ILE Chi-restraints excluded: chain A residue 302 VAL Chi-restraints excluded: chain A residue 353 VAL Chi-restraints excluded: chain A residue 362 VAL Chi-restraints excluded: chain G residue 17 VAL Chi-restraints excluded: chain G residue 25 SER Chi-restraints excluded: chain G residue 33 VAL Chi-restraints excluded: chain G residue 78 GLN Chi-restraints excluded: chain G residue 82 ASN Chi-restraints excluded: chain G residue 106 LEU Chi-restraints excluded: chain G residue 109 GLU Chi-restraints excluded: chain G residue 130 SER Chi-restraints excluded: chain B residue 7 VAL Chi-restraints excluded: chain B residue 14 ILE Chi-restraints excluded: chain B residue 21 LEU Chi-restraints excluded: chain B residue 32 VAL Chi-restraints excluded: chain B residue 34 THR Chi-restraints excluded: chain B residue 48 LEU Chi-restraints excluded: chain B residue 49 LEU Chi-restraints excluded: chain B residue 54 ASP Chi-restraints excluded: chain B residue 65 ILE Chi-restraints excluded: chain B residue 79 VAL Chi-restraints excluded: chain B residue 163 ASP Chi-restraints excluded: chain B residue 176 LYS Chi-restraints excluded: chain B residue 192 THR Chi-restraints excluded: chain B residue 222 SER Chi-restraints excluded: chain B residue 229 VAL Chi-restraints excluded: chain B residue 259 ILE Chi-restraints excluded: chain B residue 276 SER Chi-restraints excluded: chain B residue 302 VAL Chi-restraints excluded: chain B residue 353 VAL Chi-restraints excluded: chain B residue 362 VAL Chi-restraints excluded: chain B residue 372 VAL Chi-restraints excluded: chain B residue 375 THR Chi-restraints excluded: chain B residue 383 LEU Chi-restraints excluded: chain E residue 7 VAL Chi-restraints excluded: chain E residue 14 ILE Chi-restraints excluded: chain E residue 32 VAL Chi-restraints excluded: chain E residue 54 ASP Chi-restraints excluded: chain E residue 79 VAL Chi-restraints excluded: chain E residue 222 SER Chi-restraints excluded: chain E residue 227 LYS Chi-restraints excluded: chain E residue 259 ILE Chi-restraints excluded: chain E residue 276 SER Chi-restraints excluded: chain E residue 302 VAL Chi-restraints excluded: chain E residue 353 VAL Chi-restraints excluded: chain E residue 362 VAL Chi-restraints excluded: chain E residue 372 VAL Chi-restraints excluded: chain E residue 375 THR Chi-restraints excluded: chain F residue 7 VAL Chi-restraints excluded: chain F residue 14 ILE Chi-restraints excluded: chain F residue 32 VAL Chi-restraints excluded: chain F residue 34 THR Chi-restraints excluded: chain F residue 48 LEU Chi-restraints excluded: chain F residue 54 ASP Chi-restraints excluded: chain F residue 65 ILE Chi-restraints excluded: chain F residue 96 SER Chi-restraints excluded: chain F residue 116 ASP Chi-restraints excluded: chain F residue 161 SER Chi-restraints excluded: chain F residue 162 THR Chi-restraints excluded: chain F residue 257 THR Chi-restraints excluded: chain F residue 259 ILE Chi-restraints excluded: chain F residue 294 ILE Chi-restraints excluded: chain F residue 302 VAL Chi-restraints excluded: chain F residue 341 ASP Chi-restraints excluded: chain F residue 353 VAL Chi-restraints excluded: chain F residue 374 VAL Chi-restraints excluded: chain F residue 375 THR Chi-restraints excluded: chain C residue 7 VAL Chi-restraints excluded: chain C residue 10 THR Chi-restraints excluded: chain C residue 14 ILE Chi-restraints excluded: chain C residue 21 LEU Chi-restraints excluded: chain C residue 32 VAL Chi-restraints excluded: chain C residue 48 LEU Chi-restraints excluded: chain C residue 54 ASP Chi-restraints excluded: chain C residue 79 VAL Chi-restraints excluded: chain C residue 96 SER Chi-restraints excluded: chain C residue 116 ASP Chi-restraints excluded: chain C residue 161 SER Chi-restraints excluded: chain C residue 192 THR Chi-restraints excluded: chain C residue 259 ILE Chi-restraints excluded: chain C residue 302 VAL Chi-restraints excluded: chain C residue 314 VAL Chi-restraints excluded: chain C residue 353 VAL Chi-restraints excluded: chain C residue 372 VAL Chi-restraints excluded: chain C residue 374 VAL Chi-restraints excluded: chain C residue 375 THR Chi-restraints excluded: chain D residue 7 VAL Chi-restraints excluded: chain D residue 14 ILE Chi-restraints excluded: chain D residue 32 VAL Chi-restraints excluded: chain D residue 34 THR Chi-restraints excluded: chain D residue 54 ASP Chi-restraints excluded: chain D residue 96 SER Chi-restraints excluded: chain D residue 161 SER Chi-restraints excluded: chain D residue 222 SER Chi-restraints excluded: chain D residue 227 LYS Chi-restraints excluded: chain D residue 229 VAL Chi-restraints excluded: chain D residue 257 THR Chi-restraints excluded: chain D residue 259 ILE Chi-restraints excluded: chain D residue 276 SER Chi-restraints excluded: chain D residue 294 ILE Chi-restraints excluded: chain D residue 302 VAL Chi-restraints excluded: chain D residue 353 VAL Chi-restraints excluded: chain D residue 362 VAL Chi-restraints excluded: chain H residue 7 LEU Chi-restraints excluded: chain H residue 25 SER Chi-restraints excluded: chain H residue 33 VAL Chi-restraints excluded: chain H residue 82 ASN Chi-restraints excluded: chain H residue 106 LEU Chi-restraints excluded: chain H residue 109 GLU Chi-restraints excluded: chain H residue 114 ASP Chi-restraints excluded: chain H residue 130 SER Chi-restraints excluded: chain H residue 147 VAL Chi-restraints excluded: chain K residue 25 SER Chi-restraints excluded: chain K residue 33 VAL Chi-restraints excluded: chain K residue 75 LEU Chi-restraints excluded: chain K residue 82 ASN Chi-restraints excluded: chain K residue 106 LEU Chi-restraints excluded: chain K residue 109 GLU Chi-restraints excluded: chain K residue 114 ASP Chi-restraints excluded: chain K residue 130 SER Chi-restraints excluded: chain K residue 147 VAL Chi-restraints excluded: chain L residue 25 SER Chi-restraints excluded: chain L residue 36 GLU Chi-restraints excluded: chain L residue 47 VAL Chi-restraints excluded: chain L residue 82 ASN Chi-restraints excluded: chain L residue 106 LEU Chi-restraints excluded: chain L residue 109 GLU Chi-restraints excluded: chain L residue 130 SER Chi-restraints excluded: chain L residue 147 VAL Chi-restraints excluded: chain I residue 3 ILE Chi-restraints excluded: chain I residue 7 LEU Chi-restraints excluded: chain I residue 36 GLU Chi-restraints excluded: chain I residue 47 VAL Chi-restraints excluded: chain I residue 82 ASN Chi-restraints excluded: chain I residue 106 LEU Chi-restraints excluded: chain I residue 109 GLU Chi-restraints excluded: chain I residue 130 SER Chi-restraints excluded: chain I residue 147 VAL Chi-restraints excluded: chain J residue 17 VAL Chi-restraints excluded: chain J residue 18 SER Chi-restraints excluded: chain J residue 25 SER Chi-restraints excluded: chain J residue 33 VAL Chi-restraints excluded: chain J residue 78 GLN Chi-restraints excluded: chain J residue 82 ASN Chi-restraints excluded: chain J residue 106 LEU Chi-restraints excluded: chain J residue 114 ASP Chi-restraints excluded: chain J residue 130 SER Chi-restraints excluded: chain t residue 3 ILE Chi-restraints excluded: chain t residue 44 SER Chi-restraints excluded: chain t residue 166 LEU Chi-restraints excluded: chain t residue 200 VAL Chi-restraints excluded: chain t residue 238 SER Chi-restraints excluded: chain t residue 257 HIS Chi-restraints excluded: chain t residue 289 THR Chi-restraints excluded: chain w residue 3 ILE Chi-restraints excluded: chain w residue 44 SER Chi-restraints excluded: chain w residue 166 LEU Chi-restraints excluded: chain w residue 200 VAL Chi-restraints excluded: chain w residue 226 ARG Chi-restraints excluded: chain w residue 238 SER Chi-restraints excluded: chain w residue 246 ASP Chi-restraints excluded: chain w residue 257 HIS Chi-restraints excluded: chain w residue 289 THR Chi-restraints excluded: chain x residue 3 ILE Chi-restraints excluded: chain x residue 44 SER Chi-restraints excluded: chain x residue 47 VAL Chi-restraints excluded: chain x residue 73 MET Chi-restraints excluded: chain x residue 97 ARG Chi-restraints excluded: chain x residue 163 ILE Chi-restraints excluded: chain x residue 166 LEU Chi-restraints excluded: chain x residue 205 ILE Chi-restraints excluded: chain x residue 238 SER Chi-restraints excluded: chain x residue 257 HIS Chi-restraints excluded: chain x residue 261 VAL Chi-restraints excluded: chain x residue 283 CYS Chi-restraints excluded: chain x residue 289 THR Chi-restraints excluded: chain u residue 3 ILE Chi-restraints excluded: chain u residue 44 SER Chi-restraints excluded: chain u residue 47 VAL Chi-restraints excluded: chain u residue 73 MET Chi-restraints excluded: chain u residue 163 ILE Chi-restraints excluded: chain u residue 166 LEU Chi-restraints excluded: chain u residue 238 SER Chi-restraints excluded: chain u residue 257 HIS Chi-restraints excluded: chain u residue 261 VAL Chi-restraints excluded: chain u residue 279 GLN Chi-restraints excluded: chain u residue 283 CYS Chi-restraints excluded: chain u residue 289 THR Chi-restraints excluded: chain v residue 3 ILE Chi-restraints excluded: chain v residue 13 VAL Chi-restraints excluded: chain v residue 44 SER Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain v residue 74 LEU Chi-restraints excluded: chain v residue 78 SER Chi-restraints excluded: chain v residue 117 LEU Chi-restraints excluded: chain v residue 187 ASN Chi-restraints excluded: chain v residue 200 VAL Chi-restraints excluded: chain v residue 238 SER Chi-restraints excluded: chain v residue 289 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1338 random chunks: chunk 797 optimal weight: 3.9990 chunk 514 optimal weight: 2.9990 chunk 770 optimal weight: 2.9990 chunk 388 optimal weight: 20.0000 chunk 253 optimal weight: 20.0000 chunk 249 optimal weight: 10.0000 chunk 819 optimal weight: 0.9990 chunk 878 optimal weight: 7.9990 chunk 637 optimal weight: 6.9990 chunk 120 optimal weight: 9.9990 chunk 1013 optimal weight: 9.9990 overall best weight: 3.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: M 77 GLN 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** ** W 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** ** V 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 94 GLN ** Q 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 160 ASN O 160 ASN P 77 GLN ** g 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 75 ASN g 150 GLN l 150 GLN ** l 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 150 GLN ** k 172 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 174 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 48 ASN j 249 GLN ** i 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 9 ASN G 71 ASN G 78 GLN B 94 GLN B 124 GLN E 94 GLN E 124 GLN D 11 ASN ** H 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 148 ASN ** K 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 37 GLN ** L 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 37 GLN I 78 GLN I 164 ASN J 78 GLN Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8213 moved from start: 0.4581 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.062 105258 Z= 0.287 Angle : 0.657 10.607 143088 Z= 0.336 Chirality : 0.046 0.278 16296 Planarity : 0.005 0.074 18954 Dihedral : 5.575 29.020 14860 Min Nonbonded Distance : 2.063 Molprobity Statistics. All-atom Clashscore : 12.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.94 % Favored : 91.06 % Rotamer: Outliers : 5.61 % Allowed : 18.24 % Favored : 76.15 % 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: -2.08 (0.07), residues: 13488 helix: -0.26 (0.08), residues: 4218 sheet: -1.94 (0.10), residues: 2382 loop : -1.89 (0.08), residues: 6888 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP E 355 HIS 0.006 0.001 HIS 3 144 PHE 0.045 0.002 PHE E 321 TYR 0.018 0.001 TYR l 283 ARG 0.010 0.001 ARG m 97 *********************** 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 2664 residues out of total 10698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 600 poor density : 2064 time to evaluate : 8.585 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: m 162 LEU cc_start: 0.6453 (mp) cc_final: 0.6194 (mp) REVERT: M 73 TYR cc_start: 0.9173 (m-10) cc_final: 0.8911 (m-80) REVERT: M 94 GLN cc_start: 0.8537 (tp40) cc_final: 0.8144 (tp-100) REVERT: S 59 LYS cc_start: 0.8769 (mmmt) cc_final: 0.8348 (mtmt) REVERT: 6 56 MET cc_start: 0.7115 (tpp) cc_final: 0.6466 (tpp) REVERT: h 40 ARG cc_start: 0.7276 (ttm110) cc_final: 0.6791 (ptm160) REVERT: h 56 MET cc_start: 0.7787 (tpp) cc_final: 0.7459 (tpp) REVERT: h 178 ASN cc_start: 0.8687 (t0) cc_final: 0.8348 (m-40) REVERT: h 187 ARG cc_start: 0.8143 (ptm-80) cc_final: 0.7068 (ptt180) REVERT: f 42 LYS cc_start: 0.8916 (mttt) cc_final: 0.8687 (mttm) REVERT: c 42 LYS cc_start: 0.8883 (mttt) cc_final: 0.8661 (mttm) REVERT: 7 56 MET cc_start: 0.6643 (tpp) cc_final: 0.6163 (tpp) REVERT: Y 56 MET cc_start: 0.6566 (tpp) cc_final: 0.6012 (tpp) REVERT: Z 56 MET cc_start: 0.6500 (tpp) cc_final: 0.5966 (tpp) REVERT: 8 56 MET cc_start: 0.6449 (tpp) cc_final: 0.5869 (tpp) REVERT: n 97 ARG cc_start: 0.7785 (ptt90) cc_final: 0.7509 (ppt90) REVERT: 1 29 LEU cc_start: 0.9124 (OUTLIER) cc_final: 0.8772 (mp) REVERT: 1 141 VAL cc_start: 0.7610 (OUTLIER) cc_final: 0.7309 (t) REVERT: 4 29 LEU cc_start: 0.9148 (OUTLIER) cc_final: 0.8810 (mp) REVERT: 4 134 LEU cc_start: 0.8405 (tp) cc_final: 0.8129 (tp) REVERT: 4 141 VAL cc_start: 0.7448 (OUTLIER) cc_final: 0.7076 (t) REVERT: 5 22 PRO cc_start: 0.8162 (Cg_endo) cc_final: 0.7787 (Cg_exo) REVERT: 2 62 GLU cc_start: 0.9175 (mp0) cc_final: 0.8867 (mp0) REVERT: 2 66 ASN cc_start: 0.8207 (p0) cc_final: 0.7843 (p0) REVERT: 2 134 LEU cc_start: 0.8441 (tp) cc_final: 0.8168 (tp) REVERT: T 49 ILE cc_start: 0.8975 (OUTLIER) cc_final: 0.8666 (mm) REVERT: W 49 ILE cc_start: 0.8993 (OUTLIER) cc_final: 0.8702 (mm) REVERT: W 59 LYS cc_start: 0.8562 (OUTLIER) cc_final: 0.8216 (mtmt) REVERT: X 96 SER cc_start: 0.8651 (m) cc_final: 0.8354 (p) REVERT: U 96 SER cc_start: 0.8697 (m) cc_final: 0.8416 (p) REVERT: V 59 LYS cc_start: 0.8770 (mmmt) cc_final: 0.8379 (mtmt) REVERT: N 298 HIS cc_start: 0.7907 (m90) cc_final: 0.7629 (m170) REVERT: Q 120 ARG cc_start: 0.8312 (OUTLIER) cc_final: 0.7907 (ttp-170) REVERT: R 42 LYS cc_start: 0.8953 (mmtp) cc_final: 0.8399 (mttm) REVERT: R 120 ARG cc_start: 0.8328 (OUTLIER) cc_final: 0.7960 (ttp-170) REVERT: R 232 THR cc_start: 0.8268 (OUTLIER) cc_final: 0.8021 (m) REVERT: O 42 LYS cc_start: 0.8906 (mmmm) cc_final: 0.8465 (mttm) REVERT: O 120 ARG cc_start: 0.8334 (OUTLIER) cc_final: 0.7780 (ttp-170) REVERT: O 232 THR cc_start: 0.8288 (OUTLIER) cc_final: 0.8066 (m) REVERT: P 73 TYR cc_start: 0.9188 (m-10) cc_final: 0.8930 (m-80) REVERT: P 94 GLN cc_start: 0.8561 (tp40) cc_final: 0.8145 (tp-100) REVERT: P 161 SER cc_start: 0.8184 (t) cc_final: 0.7955 (m) REVERT: g 187 ARG cc_start: 0.8168 (ptm-80) cc_final: 0.7211 (ptt180) REVERT: l 56 MET cc_start: 0.8046 (tpp) cc_final: 0.7622 (tpp) REVERT: l 187 ARG cc_start: 0.8118 (ptm-80) cc_final: 0.7192 (ptt180) REVERT: l 272 ARG cc_start: 0.8293 (ptp-170) cc_final: 0.8042 (ptt180) REVERT: k 40 ARG cc_start: 0.7320 (ttm110) cc_final: 0.6820 (ptm160) REVERT: k 56 MET cc_start: 0.7818 (tpp) cc_final: 0.7457 (tpp) REVERT: k 171 LEU cc_start: 0.9099 (OUTLIER) cc_final: 0.8786 (tp) REVERT: k 187 ARG cc_start: 0.8170 (ptm-80) cc_final: 0.7103 (ptt180) REVERT: j 40 ARG cc_start: 0.7114 (ttm-80) cc_final: 0.6838 (ttm-80) REVERT: j 187 ARG cc_start: 0.8173 (ptm-80) cc_final: 0.7202 (ptt180) REVERT: j 212 ARG cc_start: 0.8127 (mtp180) cc_final: 0.7926 (mmm-85) REVERT: i 56 MET cc_start: 0.7995 (tpp) cc_final: 0.7541 (tpp) REVERT: i 187 ARG cc_start: 0.8107 (ptm-80) cc_final: 0.7190 (ptt180) REVERT: i 272 ARG cc_start: 0.8308 (ptp-170) cc_final: 0.8005 (ptt180) REVERT: i 278 LEU cc_start: 0.9388 (OUTLIER) cc_final: 0.9117 (mt) REVERT: A 333 ASN cc_start: 0.7900 (t0) cc_final: 0.7039 (p0) REVERT: G 106 LEU cc_start: 0.9180 (OUTLIER) cc_final: 0.8945 (tp) REVERT: B 96 SER cc_start: 0.8936 (OUTLIER) cc_final: 0.8730 (p) REVERT: B 333 ASN cc_start: 0.7901 (t0) cc_final: 0.7213 (p0) REVERT: E 333 ASN cc_start: 0.7846 (t0) cc_final: 0.7123 (p0) REVERT: F 333 ASN cc_start: 0.8066 (t0) cc_final: 0.7309 (p0) REVERT: C 333 ASN cc_start: 0.8113 (t0) cc_final: 0.7312 (p0) REVERT: D 137 GLN cc_start: 0.8380 (tp40) cc_final: 0.8024 (tp40) REVERT: D 223 ASN cc_start: 0.8714 (t0) cc_final: 0.8220 (t0) REVERT: D 333 ASN cc_start: 0.7910 (t0) cc_final: 0.7051 (p0) REVERT: H 38 TYR cc_start: 0.9035 (t80) cc_final: 0.8728 (t80) REVERT: H 59 LYS cc_start: 0.8894 (mptt) cc_final: 0.8654 (mptt) REVERT: H 106 LEU cc_start: 0.9388 (OUTLIER) cc_final: 0.9030 (tp) REVERT: K 38 TYR cc_start: 0.9017 (t80) cc_final: 0.8715 (t80) REVERT: K 62 THR cc_start: 0.8763 (m) cc_final: 0.8516 (p) REVERT: K 75 LEU cc_start: 0.8855 (OUTLIER) cc_final: 0.8259 (pp) REVERT: L 106 LEU cc_start: 0.9360 (OUTLIER) cc_final: 0.9000 (tp) REVERT: L 124 LYS cc_start: 0.8615 (mmtm) cc_final: 0.8376 (mmtt) REVERT: I 106 LEU cc_start: 0.9282 (OUTLIER) cc_final: 0.8963 (tp) REVERT: I 124 LYS cc_start: 0.8604 (mmtm) cc_final: 0.8389 (mmtt) REVERT: J 106 LEU cc_start: 0.9180 (OUTLIER) cc_final: 0.8942 (tp) REVERT: t 134 ARG cc_start: 0.7179 (ptt-90) cc_final: 0.6966 (ptt-90) REVERT: t 283 CYS cc_start: 0.7473 (t) cc_final: 0.6940 (m) REVERT: w 134 ARG cc_start: 0.7202 (ptt-90) cc_final: 0.6963 (ptt-90) REVERT: w 283 CYS cc_start: 0.7455 (t) cc_final: 0.6971 (m) REVERT: x 283 CYS cc_start: 0.7028 (OUTLIER) cc_final: 0.6070 (m) REVERT: u 105 PRO cc_start: 0.5863 (Cg_endo) cc_final: 0.5619 (Cg_exo) REVERT: u 113 SER cc_start: 0.8674 (t) cc_final: 0.8381 (p) REVERT: u 283 CYS cc_start: 0.7027 (OUTLIER) cc_final: 0.6078 (m) outliers start: 600 outliers final: 501 residues processed: 2453 average time/residue: 0.9597 time to fit residues: 4073.0747 Evaluate side-chains 2504 residues out of total 10698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 524 poor density : 1980 time to evaluate : 8.271 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain m residue 163 ILE Chi-restraints excluded: chain m residue 166 LEU Chi-restraints excluded: chain m residue 191 VAL Chi-restraints excluded: chain m residue 200 VAL Chi-restraints excluded: chain M residue 10 THR Chi-restraints excluded: chain M residue 50 THR Chi-restraints excluded: chain M residue 54 ASP Chi-restraints excluded: chain M residue 79 VAL Chi-restraints excluded: chain M residue 96 SER Chi-restraints excluded: chain M residue 121 PHE Chi-restraints excluded: chain M residue 161 SER Chi-restraints excluded: chain M residue 182 ASP Chi-restraints excluded: chain M residue 185 VAL Chi-restraints excluded: chain M residue 187 VAL Chi-restraints excluded: chain M residue 192 THR Chi-restraints excluded: chain M residue 236 VAL Chi-restraints excluded: chain M residue 237 GLU Chi-restraints excluded: chain M residue 257 THR Chi-restraints excluded: chain M residue 276 SER Chi-restraints excluded: chain M residue 309 THR Chi-restraints excluded: chain M residue 335 GLU Chi-restraints excluded: chain M residue 353 VAL Chi-restraints excluded: chain M residue 362 VAL Chi-restraints excluded: chain S residue 100 VAL Chi-restraints excluded: chain S residue 106 LEU Chi-restraints excluded: chain S residue 109 GLU Chi-restraints excluded: chain S residue 111 ASP Chi-restraints excluded: chain S residue 130 SER Chi-restraints excluded: chain S residue 136 VAL Chi-restraints excluded: chain S residue 148 ASN Chi-restraints excluded: chain 0 residue 3 SER Chi-restraints excluded: chain 0 residue 11 SER Chi-restraints excluded: chain 0 residue 129 LEU Chi-restraints excluded: chain 0 residue 135 LEU Chi-restraints excluded: chain 0 residue 141 VAL Chi-restraints excluded: chain 0 residue 145 LEU Chi-restraints excluded: chain a residue 20 GLN Chi-restraints excluded: chain a residue 38 GLU Chi-restraints excluded: chain a residue 89 VAL Chi-restraints excluded: chain a residue 90 ASP Chi-restraints excluded: chain a residue 94 SER Chi-restraints excluded: chain a residue 98 GLU Chi-restraints excluded: chain 6 residue 32 LEU Chi-restraints excluded: chain h residue 25 LEU Chi-restraints excluded: chain h residue 48 ASN Chi-restraints excluded: chain h residue 53 SER Chi-restraints excluded: chain h residue 127 TRP Chi-restraints excluded: chain h residue 137 SER Chi-restraints excluded: chain h residue 180 SER Chi-restraints excluded: chain h residue 226 LEU Chi-restraints excluded: chain h residue 241 LEU Chi-restraints excluded: chain b residue 7 ARG Chi-restraints excluded: chain b residue 38 GLU Chi-restraints excluded: chain b residue 89 VAL Chi-restraints excluded: chain b residue 98 GLU Chi-restraints excluded: chain e residue 38 GLU Chi-restraints excluded: chain e residue 89 VAL Chi-restraints excluded: chain e residue 96 VAL Chi-restraints excluded: chain f residue 38 GLU Chi-restraints excluded: chain f residue 47 VAL Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 90 ASP Chi-restraints excluded: chain f residue 91 LEU Chi-restraints excluded: chain f residue 96 VAL Chi-restraints excluded: chain c residue 38 GLU Chi-restraints excluded: chain c residue 47 VAL Chi-restraints excluded: chain c residue 89 VAL Chi-restraints excluded: chain c residue 90 ASP Chi-restraints excluded: chain c residue 91 LEU Chi-restraints excluded: chain c residue 96 VAL Chi-restraints excluded: chain c residue 98 GLU Chi-restraints excluded: chain d residue 20 GLN Chi-restraints excluded: chain d residue 77 SER Chi-restraints excluded: chain d residue 89 VAL Chi-restraints excluded: chain d residue 90 ASP Chi-restraints excluded: chain d residue 94 SER Chi-restraints excluded: chain d residue 98 GLU Chi-restraints excluded: chain 7 residue 49 LEU Chi-restraints excluded: chain Z residue 16 LEU Chi-restraints excluded: chain Z residue 25 LEU Chi-restraints excluded: chain Z residue 49 LEU Chi-restraints excluded: chain 8 residue 3 THR Chi-restraints excluded: chain 8 residue 16 LEU Chi-restraints excluded: chain 8 residue 25 LEU Chi-restraints excluded: chain 8 residue 49 LEU Chi-restraints excluded: chain n residue 83 ASP Chi-restraints excluded: chain n residue 163 ILE Chi-restraints excluded: chain n residue 191 VAL Chi-restraints excluded: chain n residue 200 VAL Chi-restraints excluded: chain q residue 83 ASP Chi-restraints excluded: chain q residue 191 VAL Chi-restraints excluded: chain q residue 200 VAL Chi-restraints excluded: chain r residue 32 GLU Chi-restraints excluded: chain r residue 42 VAL Chi-restraints excluded: chain r residue 163 ILE Chi-restraints excluded: chain r residue 191 VAL Chi-restraints excluded: chain o residue 42 VAL Chi-restraints excluded: chain o residue 58 GLU Chi-restraints excluded: chain o residue 163 ILE Chi-restraints excluded: chain o residue 191 VAL Chi-restraints excluded: chain o residue 200 VAL Chi-restraints excluded: chain p residue 163 ILE Chi-restraints excluded: chain p residue 191 VAL Chi-restraints excluded: chain p residue 200 VAL Chi-restraints excluded: chain 1 residue 3 SER Chi-restraints excluded: chain 1 residue 11 SER Chi-restraints excluded: chain 1 residue 29 LEU Chi-restraints excluded: chain 1 residue 74 LEU Chi-restraints excluded: chain 1 residue 141 VAL Chi-restraints excluded: chain 1 residue 145 LEU Chi-restraints excluded: chain 4 residue 3 SER Chi-restraints excluded: chain 4 residue 11 SER Chi-restraints excluded: chain 4 residue 29 LEU Chi-restraints excluded: chain 4 residue 74 LEU Chi-restraints excluded: chain 4 residue 129 LEU Chi-restraints excluded: chain 4 residue 141 VAL Chi-restraints excluded: chain 4 residue 145 LEU Chi-restraints excluded: chain 5 residue 3 SER Chi-restraints excluded: chain 5 residue 11 SER Chi-restraints excluded: chain 5 residue 29 LEU Chi-restraints excluded: chain 5 residue 53 ASP Chi-restraints excluded: chain 5 residue 73 VAL Chi-restraints excluded: chain 5 residue 145 LEU Chi-restraints excluded: chain 2 residue 3 SER Chi-restraints excluded: chain 2 residue 11 SER Chi-restraints excluded: chain 2 residue 29 LEU Chi-restraints excluded: chain 2 residue 53 ASP Chi-restraints excluded: chain 2 residue 145 LEU Chi-restraints excluded: chain 3 residue 3 SER Chi-restraints excluded: chain 3 residue 11 SER Chi-restraints excluded: chain 3 residue 29 LEU Chi-restraints excluded: chain 3 residue 53 ASP Chi-restraints excluded: chain 3 residue 129 LEU Chi-restraints excluded: chain 3 residue 141 VAL Chi-restraints excluded: chain 3 residue 145 LEU Chi-restraints excluded: chain T residue 3 ILE Chi-restraints excluded: chain T residue 33 VAL Chi-restraints excluded: chain T residue 49 ILE Chi-restraints excluded: chain T residue 59 LYS Chi-restraints excluded: chain T residue 100 VAL Chi-restraints excluded: chain T residue 106 LEU Chi-restraints excluded: chain T residue 109 GLU Chi-restraints excluded: chain T residue 130 SER Chi-restraints excluded: chain T residue 136 VAL Chi-restraints excluded: chain T residue 147 VAL Chi-restraints excluded: chain W residue 2 MET Chi-restraints excluded: chain W residue 5 GLN Chi-restraints excluded: chain W residue 33 VAL Chi-restraints excluded: chain W residue 49 ILE Chi-restraints excluded: chain W residue 59 LYS Chi-restraints excluded: chain W residue 88 SER Chi-restraints excluded: chain W residue 100 VAL Chi-restraints excluded: chain W residue 106 LEU Chi-restraints excluded: chain W residue 109 GLU Chi-restraints excluded: chain W residue 130 SER Chi-restraints excluded: chain W residue 136 VAL Chi-restraints excluded: chain W residue 147 VAL Chi-restraints excluded: chain X residue 7 LEU Chi-restraints excluded: chain X residue 100 VAL Chi-restraints excluded: chain X residue 106 LEU Chi-restraints excluded: chain X residue 130 SER Chi-restraints excluded: chain X residue 136 VAL Chi-restraints excluded: chain X residue 148 ASN Chi-restraints excluded: chain U residue 7 LEU Chi-restraints excluded: chain U residue 25 SER Chi-restraints excluded: chain U residue 106 LEU Chi-restraints excluded: chain U residue 130 SER Chi-restraints excluded: chain U residue 136 VAL Chi-restraints excluded: chain U residue 148 ASN Chi-restraints excluded: chain V residue 100 VAL Chi-restraints excluded: chain V residue 106 LEU Chi-restraints excluded: chain V residue 109 GLU Chi-restraints excluded: chain V residue 130 SER Chi-restraints excluded: chain V residue 136 VAL Chi-restraints excluded: chain V residue 148 ASN Chi-restraints excluded: chain N residue 11 ASN Chi-restraints excluded: chain N residue 50 THR Chi-restraints excluded: chain N residue 87 THR Chi-restraints excluded: chain N residue 96 SER Chi-restraints excluded: chain N residue 182 ASP Chi-restraints excluded: chain N residue 187 VAL Chi-restraints excluded: chain N residue 192 THR Chi-restraints excluded: chain N residue 227 LYS Chi-restraints excluded: chain N residue 257 THR Chi-restraints excluded: chain N residue 271 THR Chi-restraints excluded: chain N residue 276 SER Chi-restraints excluded: chain N residue 335 GLU Chi-restraints excluded: chain N residue 353 VAL Chi-restraints excluded: chain N residue 360 THR Chi-restraints excluded: chain N residue 374 VAL Chi-restraints excluded: chain Q residue 11 ASN Chi-restraints excluded: chain Q residue 50 THR Chi-restraints excluded: chain Q residue 87 THR Chi-restraints excluded: chain Q residue 96 SER Chi-restraints excluded: chain Q residue 120 ARG Chi-restraints excluded: chain Q residue 182 ASP Chi-restraints excluded: chain Q residue 192 THR Chi-restraints excluded: chain Q residue 232 THR Chi-restraints excluded: chain Q residue 257 THR Chi-restraints excluded: chain Q residue 271 THR Chi-restraints excluded: chain Q residue 276 SER Chi-restraints excluded: chain Q residue 316 GLU Chi-restraints excluded: chain Q residue 335 GLU Chi-restraints excluded: chain Q residue 353 VAL Chi-restraints excluded: chain Q residue 360 THR Chi-restraints excluded: chain Q residue 374 VAL Chi-restraints excluded: chain R residue 10 THR Chi-restraints excluded: chain R residue 11 ASN Chi-restraints excluded: chain R residue 32 VAL Chi-restraints excluded: chain R residue 50 THR Chi-restraints excluded: chain R residue 85 VAL Chi-restraints excluded: chain R residue 87 THR Chi-restraints excluded: chain R residue 96 SER Chi-restraints excluded: chain R residue 120 ARG Chi-restraints excluded: chain R residue 182 ASP Chi-restraints excluded: chain R residue 187 VAL Chi-restraints excluded: chain R residue 192 THR Chi-restraints excluded: chain R residue 227 LYS Chi-restraints excluded: chain R residue 229 VAL Chi-restraints excluded: chain R residue 232 THR Chi-restraints excluded: chain R residue 257 THR Chi-restraints excluded: chain R residue 276 SER Chi-restraints excluded: chain R residue 302 VAL Chi-restraints excluded: chain R residue 314 VAL Chi-restraints excluded: chain R residue 316 GLU Chi-restraints excluded: chain R residue 335 GLU Chi-restraints excluded: chain R residue 353 VAL Chi-restraints excluded: chain R residue 360 THR Chi-restraints excluded: chain R residue 362 VAL Chi-restraints excluded: chain O residue 32 VAL Chi-restraints excluded: chain O residue 50 THR Chi-restraints excluded: chain O residue 85 VAL Chi-restraints excluded: chain O residue 87 THR Chi-restraints excluded: chain O residue 96 SER Chi-restraints excluded: chain O residue 120 ARG Chi-restraints excluded: chain O residue 161 SER Chi-restraints excluded: chain O residue 182 ASP Chi-restraints excluded: chain O residue 192 THR Chi-restraints excluded: chain O residue 227 LYS Chi-restraints excluded: chain O residue 232 THR Chi-restraints excluded: chain O residue 257 THR Chi-restraints excluded: chain O residue 276 SER Chi-restraints excluded: chain O residue 302 VAL Chi-restraints excluded: chain O residue 314 VAL Chi-restraints excluded: chain O residue 335 GLU Chi-restraints excluded: chain O residue 353 VAL Chi-restraints excluded: chain O residue 360 THR Chi-restraints excluded: chain O residue 362 VAL Chi-restraints excluded: chain O residue 374 VAL Chi-restraints excluded: chain P residue 11 ASN Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 50 THR Chi-restraints excluded: chain P residue 54 ASP Chi-restraints excluded: chain P residue 79 VAL Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 96 SER Chi-restraints excluded: chain P residue 121 PHE Chi-restraints excluded: chain P residue 182 ASP Chi-restraints excluded: chain P residue 185 VAL Chi-restraints excluded: chain P residue 187 VAL Chi-restraints excluded: chain P residue 192 THR Chi-restraints excluded: chain P residue 236 VAL Chi-restraints excluded: chain P residue 257 THR Chi-restraints excluded: chain P residue 276 SER Chi-restraints excluded: chain P residue 309 THR Chi-restraints excluded: chain P residue 335 GLU Chi-restraints excluded: chain P residue 353 VAL Chi-restraints excluded: chain P residue 362 VAL Chi-restraints excluded: chain g residue 6 GLN Chi-restraints excluded: chain g residue 19 GLU Chi-restraints excluded: chain g residue 25 LEU Chi-restraints excluded: chain g residue 137 SER Chi-restraints excluded: chain g residue 150 GLN Chi-restraints excluded: chain g residue 180 SER Chi-restraints excluded: chain g residue 227 GLU Chi-restraints excluded: chain g residue 272 ARG Chi-restraints excluded: chain l residue 19 GLU Chi-restraints excluded: chain l residue 53 SER Chi-restraints excluded: chain l residue 127 TRP Chi-restraints excluded: chain l residue 150 GLN Chi-restraints excluded: chain l residue 180 SER Chi-restraints excluded: chain l residue 201 ILE Chi-restraints excluded: chain l residue 226 LEU Chi-restraints excluded: chain l residue 275 THR Chi-restraints excluded: chain k residue 48 ASN Chi-restraints excluded: chain k residue 53 SER Chi-restraints excluded: chain k residue 127 TRP Chi-restraints excluded: chain k residue 137 SER Chi-restraints excluded: chain k residue 171 LEU Chi-restraints excluded: chain k residue 175 SER Chi-restraints excluded: chain k residue 180 SER Chi-restraints excluded: chain k residue 201 ILE Chi-restraints excluded: chain k residue 226 LEU Chi-restraints excluded: chain k residue 241 LEU Chi-restraints excluded: chain j residue 6 GLN Chi-restraints excluded: chain j residue 19 GLU Chi-restraints excluded: chain j residue 48 ASN Chi-restraints excluded: chain j residue 127 TRP Chi-restraints excluded: chain j residue 150 GLN Chi-restraints excluded: chain j residue 178 ASN Chi-restraints excluded: chain j residue 180 SER Chi-restraints excluded: chain j residue 227 GLU Chi-restraints excluded: chain j residue 272 ARG Chi-restraints excluded: chain i residue 53 SER Chi-restraints excluded: chain i residue 127 TRP Chi-restraints excluded: chain i residue 150 GLN Chi-restraints excluded: chain i residue 180 SER Chi-restraints excluded: chain i residue 201 ILE Chi-restraints excluded: chain i residue 226 LEU Chi-restraints excluded: chain i residue 278 LEU Chi-restraints excluded: chain s residue 3 ILE Chi-restraints excluded: chain s residue 44 SER Chi-restraints excluded: chain s residue 47 VAL Chi-restraints excluded: chain s residue 74 LEU Chi-restraints excluded: chain s residue 78 SER Chi-restraints excluded: chain s residue 117 LEU Chi-restraints excluded: chain s residue 187 ASN Chi-restraints excluded: chain s residue 200 VAL Chi-restraints excluded: chain s residue 210 VAL Chi-restraints excluded: chain s residue 238 SER Chi-restraints excluded: chain s residue 289 THR Chi-restraints excluded: chain A residue 7 VAL Chi-restraints excluded: chain A residue 14 ILE Chi-restraints excluded: chain A residue 29 LEU Chi-restraints excluded: chain A residue 32 VAL Chi-restraints excluded: chain A residue 54 ASP Chi-restraints excluded: chain A residue 161 SER Chi-restraints excluded: chain A residue 162 THR Chi-restraints excluded: chain A residue 257 THR Chi-restraints excluded: chain A residue 259 ILE Chi-restraints excluded: chain A residue 276 SER Chi-restraints excluded: chain A residue 294 ILE Chi-restraints excluded: chain A residue 302 VAL Chi-restraints excluded: chain A residue 353 VAL Chi-restraints excluded: chain A residue 362 VAL Chi-restraints excluded: chain G residue 7 LEU Chi-restraints excluded: chain G residue 17 VAL Chi-restraints excluded: chain G residue 25 SER Chi-restraints excluded: chain G residue 36 GLU Chi-restraints excluded: chain G residue 82 ASN Chi-restraints excluded: chain G residue 106 LEU Chi-restraints excluded: chain G residue 109 GLU Chi-restraints excluded: chain G residue 114 ASP Chi-restraints excluded: chain G residue 130 SER Chi-restraints excluded: chain G residue 147 VAL Chi-restraints excluded: chain B residue 7 VAL Chi-restraints excluded: chain B residue 21 LEU Chi-restraints excluded: chain B residue 32 VAL Chi-restraints excluded: chain B residue 48 LEU Chi-restraints excluded: chain B residue 49 LEU Chi-restraints excluded: chain B residue 54 ASP Chi-restraints excluded: chain B residue 96 SER Chi-restraints excluded: chain B residue 176 LYS Chi-restraints excluded: chain B residue 192 THR Chi-restraints excluded: chain B residue 222 SER Chi-restraints excluded: chain B residue 229 VAL Chi-restraints excluded: chain B residue 259 ILE Chi-restraints excluded: chain B residue 276 SER Chi-restraints excluded: chain B residue 302 VAL Chi-restraints excluded: chain B residue 353 VAL Chi-restraints excluded: chain B residue 362 VAL Chi-restraints excluded: chain B residue 372 VAL Chi-restraints excluded: chain B residue 375 THR Chi-restraints excluded: chain B residue 383 LEU Chi-restraints excluded: chain E residue 7 VAL Chi-restraints excluded: chain E residue 14 ILE Chi-restraints excluded: chain E residue 32 VAL Chi-restraints excluded: chain E residue 54 ASP Chi-restraints excluded: chain E residue 222 SER Chi-restraints excluded: chain E residue 227 LYS Chi-restraints excluded: chain E residue 276 SER Chi-restraints excluded: chain E residue 302 VAL Chi-restraints excluded: chain E residue 353 VAL Chi-restraints excluded: chain E residue 362 VAL Chi-restraints excluded: chain E residue 372 VAL Chi-restraints excluded: chain E residue 375 THR Chi-restraints excluded: chain F residue 7 VAL Chi-restraints excluded: chain F residue 14 ILE Chi-restraints excluded: chain F residue 21 LEU Chi-restraints excluded: chain F residue 32 VAL Chi-restraints excluded: chain F residue 34 THR Chi-restraints excluded: chain F residue 54 ASP Chi-restraints excluded: chain F residue 65 ILE Chi-restraints excluded: chain F residue 79 VAL Chi-restraints excluded: chain F residue 96 SER Chi-restraints excluded: chain F residue 116 ASP Chi-restraints excluded: chain F residue 161 SER Chi-restraints excluded: chain F residue 162 THR Chi-restraints excluded: chain F residue 176 LYS Chi-restraints excluded: chain F residue 257 THR Chi-restraints excluded: chain F residue 294 ILE Chi-restraints excluded: chain F residue 302 VAL Chi-restraints excluded: chain F residue 314 VAL Chi-restraints excluded: chain F residue 341 ASP Chi-restraints excluded: chain F residue 374 VAL Chi-restraints excluded: chain F residue 375 THR Chi-restraints excluded: chain C residue 7 VAL Chi-restraints excluded: chain C residue 10 THR Chi-restraints excluded: chain C residue 14 ILE Chi-restraints excluded: chain C residue 21 LEU Chi-restraints excluded: chain C residue 32 VAL Chi-restraints excluded: chain C residue 48 LEU Chi-restraints excluded: chain C residue 54 ASP Chi-restraints excluded: chain C residue 79 VAL Chi-restraints excluded: chain C residue 96 SER Chi-restraints excluded: chain C residue 161 SER Chi-restraints excluded: chain C residue 162 THR Chi-restraints excluded: chain C residue 192 THR Chi-restraints excluded: chain C residue 294 ILE Chi-restraints excluded: chain C residue 302 VAL Chi-restraints excluded: chain C residue 314 VAL Chi-restraints excluded: chain C residue 374 VAL Chi-restraints excluded: chain C residue 375 THR Chi-restraints excluded: chain D residue 7 VAL Chi-restraints excluded: chain D residue 14 ILE Chi-restraints excluded: chain D residue 32 VAL Chi-restraints excluded: chain D residue 34 THR Chi-restraints excluded: chain D residue 54 ASP Chi-restraints excluded: chain D residue 79 VAL Chi-restraints excluded: chain D residue 96 SER Chi-restraints excluded: chain D residue 161 SER Chi-restraints excluded: chain D residue 222 SER Chi-restraints excluded: chain D residue 227 LYS Chi-restraints excluded: chain D residue 229 VAL Chi-restraints excluded: chain D residue 257 THR Chi-restraints excluded: chain D residue 259 ILE Chi-restraints excluded: chain D residue 276 SER Chi-restraints excluded: chain D residue 294 ILE Chi-restraints excluded: chain D residue 302 VAL Chi-restraints excluded: chain D residue 353 VAL Chi-restraints excluded: chain D residue 362 VAL Chi-restraints excluded: chain H residue 7 LEU Chi-restraints excluded: chain H residue 25 SER Chi-restraints excluded: chain H residue 33 VAL Chi-restraints excluded: chain H residue 106 LEU Chi-restraints excluded: chain H residue 109 GLU Chi-restraints excluded: chain H residue 114 ASP Chi-restraints excluded: chain H residue 130 SER Chi-restraints excluded: chain H residue 147 VAL Chi-restraints excluded: chain K residue 7 LEU Chi-restraints excluded: chain K residue 25 SER Chi-restraints excluded: chain K residue 33 VAL Chi-restraints excluded: chain K residue 75 LEU Chi-restraints excluded: chain K residue 82 ASN Chi-restraints excluded: chain K residue 109 GLU Chi-restraints excluded: chain K residue 114 ASP Chi-restraints excluded: chain K residue 130 SER Chi-restraints excluded: chain K residue 147 VAL Chi-restraints excluded: chain L residue 36 GLU Chi-restraints excluded: chain L residue 47 VAL Chi-restraints excluded: chain L residue 57 GLU Chi-restraints excluded: chain L residue 82 ASN Chi-restraints excluded: chain L residue 106 LEU Chi-restraints excluded: chain L residue 109 GLU Chi-restraints excluded: chain L residue 130 SER Chi-restraints excluded: chain L residue 147 VAL Chi-restraints excluded: chain I residue 7 LEU Chi-restraints excluded: chain I residue 25 SER Chi-restraints excluded: chain I residue 47 VAL Chi-restraints excluded: chain I residue 82 ASN Chi-restraints excluded: chain I residue 106 LEU Chi-restraints excluded: chain I residue 109 GLU Chi-restraints excluded: chain I residue 130 SER Chi-restraints excluded: chain I residue 147 VAL Chi-restraints excluded: chain J residue 17 VAL Chi-restraints excluded: chain J residue 18 SER Chi-restraints excluded: chain J residue 25 SER Chi-restraints excluded: chain J residue 36 GLU Chi-restraints excluded: chain J residue 82 ASN Chi-restraints excluded: chain J residue 106 LEU Chi-restraints excluded: chain J residue 109 GLU Chi-restraints excluded: chain J residue 114 ASP Chi-restraints excluded: chain J residue 130 SER Chi-restraints excluded: chain J residue 147 VAL Chi-restraints excluded: chain t residue 3 ILE Chi-restraints excluded: chain t residue 44 SER Chi-restraints excluded: chain t residue 166 LEU Chi-restraints excluded: chain t residue 200 VAL Chi-restraints excluded: chain t residue 238 SER Chi-restraints excluded: chain t residue 257 HIS Chi-restraints excluded: chain t residue 289 THR Chi-restraints excluded: chain w residue 44 SER Chi-restraints excluded: chain w residue 166 LEU Chi-restraints excluded: chain w residue 200 VAL Chi-restraints excluded: chain w residue 226 ARG Chi-restraints excluded: chain w residue 238 SER Chi-restraints excluded: chain w residue 246 ASP Chi-restraints excluded: chain w residue 257 HIS Chi-restraints excluded: chain w residue 289 THR Chi-restraints excluded: chain x residue 3 ILE Chi-restraints excluded: chain x residue 44 SER Chi-restraints excluded: chain x residue 47 VAL Chi-restraints excluded: chain x residue 73 MET Chi-restraints excluded: chain x residue 97 ARG Chi-restraints excluded: chain x residue 163 ILE Chi-restraints excluded: chain x residue 238 SER Chi-restraints excluded: chain x residue 257 HIS Chi-restraints excluded: chain x residue 261 VAL Chi-restraints excluded: chain x residue 283 CYS Chi-restraints excluded: chain x residue 289 THR Chi-restraints excluded: chain u residue 3 ILE Chi-restraints excluded: chain u residue 39 THR Chi-restraints excluded: chain u residue 44 SER Chi-restraints excluded: chain u residue 47 VAL Chi-restraints excluded: chain u residue 73 MET Chi-restraints excluded: chain u residue 163 ILE Chi-restraints excluded: chain u residue 238 SER Chi-restraints excluded: chain u residue 257 HIS Chi-restraints excluded: chain u residue 261 VAL Chi-restraints excluded: chain u residue 279 GLN Chi-restraints excluded: chain u residue 283 CYS Chi-restraints excluded: chain u residue 289 THR Chi-restraints excluded: chain v residue 3 ILE Chi-restraints excluded: chain v residue 13 VAL Chi-restraints excluded: chain v residue 44 SER Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain v residue 73 MET Chi-restraints excluded: chain v residue 74 LEU Chi-restraints excluded: chain v residue 117 LEU Chi-restraints excluded: chain v residue 166 LEU Chi-restraints excluded: chain v residue 187 ASN Chi-restraints excluded: chain v residue 200 VAL Chi-restraints excluded: chain v residue 238 SER Chi-restraints excluded: chain v residue 289 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1338 random chunks: chunk 1173 optimal weight: 0.9980 chunk 1235 optimal weight: 6.9990 chunk 1127 optimal weight: 1.9990 chunk 1201 optimal weight: 3.9990 chunk 723 optimal weight: 0.7980 chunk 523 optimal weight: 7.9990 chunk 943 optimal weight: 5.9990 chunk 368 optimal weight: 30.0000 chunk 1085 optimal weight: 8.9990 chunk 1136 optimal weight: 3.9990 chunk 1197 optimal weight: 7.9990 overall best weight: 2.3586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: M 77 GLN M 160 ASN ** 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 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 5 GLN ** 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** ** V 63 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 350 GLN g 75 ASN g 249 GLN l 75 ASN ** l 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 48 ASN ** k 172 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 174 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 150 GLN j 249 GLN j 262 GLN ** i 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 78 GLN B 124 GLN E 124 GLN ** D 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 78 GLN ** K 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 37 GLN ** L 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 37 GLN I 78 GLN I 164 ASN J 9 ASN J 78 GLN ** w 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8188 moved from start: 0.4619 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 105258 Z= 0.225 Angle : 0.635 12.262 143088 Z= 0.324 Chirality : 0.045 0.304 16296 Planarity : 0.005 0.075 18954 Dihedral : 5.417 28.792 14860 Min Nonbonded Distance : 2.097 Molprobity Statistics. All-atom Clashscore : 11.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.47 % Favored : 91.53 % Rotamer: Outliers : 4.84 % Allowed : 19.09 % Favored : 76.08 % 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: -1.95 (0.07), residues: 13488 helix: -0.11 (0.08), residues: 4260 sheet: -1.87 (0.10), residues: 2352 loop : -1.84 (0.08), residues: 6876 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP P 278 HIS 0.005 0.001 HIS 0 144 PHE 0.036 0.002 PHE E 321 TYR 0.018 0.001 TYR r 56 ARG 0.009 0.000 ARG n 197 *********************** 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 2558 residues out of total 10698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 517 poor density : 2041 time to evaluate : 8.403 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: m 162 LEU cc_start: 0.6389 (mp) cc_final: 0.6104 (mp) REVERT: M 73 TYR cc_start: 0.9163 (m-10) cc_final: 0.8899 (m-80) REVERT: M 94 GLN cc_start: 0.8535 (tp40) cc_final: 0.8183 (tp-100) REVERT: S 59 LYS cc_start: 0.8696 (mmmt) cc_final: 0.8263 (mtmt) REVERT: 0 66 ASN cc_start: 0.8140 (p0) cc_final: 0.7724 (p0) REVERT: 6 56 MET cc_start: 0.7031 (tpp) cc_final: 0.6408 (tpp) REVERT: h 40 ARG cc_start: 0.7326 (ttm110) cc_final: 0.6848 (ptm160) REVERT: h 56 MET cc_start: 0.7731 (tpp) cc_final: 0.7419 (tpp) REVERT: h 178 ASN cc_start: 0.8753 (t0) cc_final: 0.8381 (m-40) REVERT: h 187 ARG cc_start: 0.8104 (ptm-80) cc_final: 0.7098 (ptt180) REVERT: 7 56 MET cc_start: 0.6692 (tpp) cc_final: 0.6082 (tpp) REVERT: Y 56 MET cc_start: 0.6519 (tpp) cc_final: 0.6036 (tpp) REVERT: Z 56 MET cc_start: 0.6445 (tpp) cc_final: 0.5976 (tpp) REVERT: 8 56 MET cc_start: 0.6443 (tpp) cc_final: 0.5999 (tpp) REVERT: 9 56 MET cc_start: 0.6991 (tpp) cc_final: 0.6341 (tpp) REVERT: n 97 ARG cc_start: 0.7864 (ptt90) cc_final: 0.7582 (ppt90) REVERT: 1 29 LEU cc_start: 0.9122 (OUTLIER) cc_final: 0.8765 (mp) REVERT: 1 141 VAL cc_start: 0.7571 (OUTLIER) cc_final: 0.7279 (t) REVERT: 4 29 LEU cc_start: 0.9121 (OUTLIER) cc_final: 0.8786 (mp) REVERT: 4 129 LEU cc_start: 0.6892 (pp) cc_final: 0.6477 (tp) REVERT: 4 141 VAL cc_start: 0.7386 (OUTLIER) cc_final: 0.7018 (t) REVERT: 3 62 GLU cc_start: 0.8982 (tp30) cc_final: 0.8711 (tp30) REVERT: 3 66 ASN cc_start: 0.8132 (p0) cc_final: 0.7745 (p0) REVERT: T 49 ILE cc_start: 0.8957 (OUTLIER) cc_final: 0.8637 (mm) REVERT: W 49 ILE cc_start: 0.8965 (OUTLIER) cc_final: 0.8656 (mm) REVERT: W 59 LYS cc_start: 0.8472 (OUTLIER) cc_final: 0.8113 (mtmt) REVERT: X 96 SER cc_start: 0.8610 (m) cc_final: 0.8334 (p) REVERT: U 5 GLN cc_start: 0.8814 (pt0) cc_final: 0.8472 (pt0) REVERT: U 96 SER cc_start: 0.8676 (m) cc_final: 0.8384 (p) REVERT: V 59 LYS cc_start: 0.8707 (mmmt) cc_final: 0.8315 (mtmt) REVERT: N 298 HIS cc_start: 0.7907 (m90) cc_final: 0.7679 (m170) REVERT: Q 120 ARG cc_start: 0.8257 (OUTLIER) cc_final: 0.7877 (ttp-170) REVERT: R 42 LYS cc_start: 0.8947 (mmtp) cc_final: 0.8384 (mttm) REVERT: R 120 ARG cc_start: 0.8292 (OUTLIER) cc_final: 0.7973 (ttp-170) REVERT: R 232 THR cc_start: 0.8255 (OUTLIER) cc_final: 0.8020 (m) REVERT: O 9 VAL cc_start: 0.6871 (t) cc_final: 0.6511 (p) REVERT: O 42 LYS cc_start: 0.8890 (mmmm) cc_final: 0.8442 (mttm) REVERT: O 120 ARG cc_start: 0.8296 (OUTLIER) cc_final: 0.7760 (ttp-170) REVERT: O 232 THR cc_start: 0.8213 (OUTLIER) cc_final: 0.7985 (m) REVERT: P 73 TYR cc_start: 0.9174 (m-10) cc_final: 0.8924 (m-80) REVERT: P 94 GLN cc_start: 0.8570 (tp40) cc_final: 0.8188 (tp-100) REVERT: P 120 ARG cc_start: 0.8345 (OUTLIER) cc_final: 0.7899 (ttp-170) REVERT: g 187 ARG cc_start: 0.8065 (ptm-80) cc_final: 0.7127 (ptt180) REVERT: l 56 MET cc_start: 0.7979 (tpp) cc_final: 0.7564 (tpp) REVERT: l 75 ASN cc_start: 0.9119 (m-40) cc_final: 0.8845 (m110) REVERT: l 178 ASN cc_start: 0.8780 (t0) cc_final: 0.8548 (m-40) REVERT: l 187 ARG cc_start: 0.8051 (ptm-80) cc_final: 0.7186 (ptt180) REVERT: l 272 ARG cc_start: 0.8246 (ptp-170) cc_final: 0.7995 (ptt180) REVERT: k 40 ARG cc_start: 0.7361 (ttm110) cc_final: 0.6895 (ptm160) REVERT: k 56 MET cc_start: 0.7747 (tpp) cc_final: 0.7416 (tpp) REVERT: k 171 LEU cc_start: 0.9081 (OUTLIER) cc_final: 0.8868 (tp) REVERT: k 178 ASN cc_start: 0.8706 (t0) cc_final: 0.8355 (m-40) REVERT: k 187 ARG cc_start: 0.8097 (ptm-80) cc_final: 0.7082 (ptt180) REVERT: j 187 ARG cc_start: 0.8064 (ptm-80) cc_final: 0.7135 (ptt180) REVERT: i 56 MET cc_start: 0.7978 (tpp) cc_final: 0.7540 (tpp) REVERT: i 187 ARG cc_start: 0.8041 (ptm-80) cc_final: 0.7178 (ptt180) REVERT: i 272 ARG cc_start: 0.8226 (ptp-170) cc_final: 0.7948 (ptt180) REVERT: A 333 ASN cc_start: 0.7845 (t0) cc_final: 0.6979 (p0) REVERT: B 96 SER cc_start: 0.8918 (OUTLIER) cc_final: 0.8707 (p) REVERT: B 333 ASN cc_start: 0.7806 (t0) cc_final: 0.7068 (p0) REVERT: E 333 ASN cc_start: 0.7787 (t0) cc_final: 0.7008 (p0) REVERT: F 181 VAL cc_start: 0.8929 (t) cc_final: 0.8652 (m) REVERT: F 333 ASN cc_start: 0.8040 (t0) cc_final: 0.7317 (p0) REVERT: C 333 ASN cc_start: 0.8043 (t0) cc_final: 0.7296 (p0) REVERT: D 137 GLN cc_start: 0.8367 (tp40) cc_final: 0.8023 (tp40) REVERT: D 223 ASN cc_start: 0.8639 (t0) cc_final: 0.8167 (t0) REVERT: D 333 ASN cc_start: 0.7842 (t0) cc_final: 0.6976 (p0) REVERT: H 38 TYR cc_start: 0.8989 (t80) cc_final: 0.8671 (t80) REVERT: H 59 LYS cc_start: 0.8845 (mptt) cc_final: 0.8617 (mptt) REVERT: H 106 LEU cc_start: 0.9340 (OUTLIER) cc_final: 0.9050 (tp) REVERT: K 38 TYR cc_start: 0.8987 (t80) cc_final: 0.8668 (t80) REVERT: K 62 THR cc_start: 0.8734 (m) cc_final: 0.8456 (p) REVERT: L 106 LEU cc_start: 0.9289 (OUTLIER) cc_final: 0.9009 (tp) REVERT: L 124 LYS cc_start: 0.8577 (mmtm) cc_final: 0.8351 (mmtt) REVERT: I 106 LEU cc_start: 0.9225 (OUTLIER) cc_final: 0.8995 (tp) REVERT: I 124 LYS cc_start: 0.8579 (mmtm) cc_final: 0.8357 (mmtt) REVERT: t 134 ARG cc_start: 0.7286 (ptt-90) cc_final: 0.7075 (ptt-90) REVERT: t 283 CYS cc_start: 0.7247 (t) cc_final: 0.7036 (m) REVERT: w 134 ARG cc_start: 0.7226 (ptt-90) cc_final: 0.6970 (ptt-90) REVERT: x 283 CYS cc_start: 0.6944 (OUTLIER) cc_final: 0.6138 (m) REVERT: u 113 SER cc_start: 0.8671 (t) cc_final: 0.8384 (p) REVERT: u 283 CYS cc_start: 0.6942 (OUTLIER) cc_final: 0.6131 (m) outliers start: 517 outliers final: 442 residues processed: 2373 average time/residue: 0.8888 time to fit residues: 3627.4852 Evaluate side-chains 2435 residues out of total 10698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 462 poor density : 1973 time to evaluate : 7.802 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain m residue 163 ILE Chi-restraints excluded: chain m residue 191 VAL Chi-restraints excluded: chain m residue 200 VAL Chi-restraints excluded: chain M residue 11 ASN Chi-restraints excluded: chain M residue 50 THR Chi-restraints excluded: chain M residue 54 ASP Chi-restraints excluded: chain M residue 79 VAL Chi-restraints excluded: chain M residue 85 VAL Chi-restraints excluded: chain M residue 87 THR Chi-restraints excluded: chain M residue 96 SER Chi-restraints excluded: chain M residue 176 LYS Chi-restraints excluded: chain M residue 182 ASP Chi-restraints excluded: chain M residue 185 VAL Chi-restraints excluded: chain M residue 192 THR Chi-restraints excluded: chain M residue 236 VAL Chi-restraints excluded: chain M residue 257 THR Chi-restraints excluded: chain M residue 276 SER Chi-restraints excluded: chain M residue 309 THR Chi-restraints excluded: chain M residue 335 GLU Chi-restraints excluded: chain M residue 353 VAL Chi-restraints excluded: chain M residue 362 VAL Chi-restraints excluded: chain S residue 100 VAL Chi-restraints excluded: chain S residue 106 LEU Chi-restraints excluded: chain S residue 109 GLU Chi-restraints excluded: chain S residue 130 SER Chi-restraints excluded: chain S residue 148 ASN Chi-restraints excluded: chain 0 residue 3 SER Chi-restraints excluded: chain 0 residue 11 SER Chi-restraints excluded: chain 0 residue 129 LEU Chi-restraints excluded: chain 0 residue 135 LEU Chi-restraints excluded: chain 0 residue 141 VAL Chi-restraints excluded: chain 0 residue 145 LEU Chi-restraints excluded: chain a residue 20 GLN Chi-restraints excluded: chain a residue 38 GLU Chi-restraints excluded: chain a residue 89 VAL Chi-restraints excluded: chain a residue 90 ASP Chi-restraints excluded: chain a residue 94 SER Chi-restraints excluded: chain a residue 98 GLU Chi-restraints excluded: chain 6 residue 32 LEU Chi-restraints excluded: chain h residue 48 ASN Chi-restraints excluded: chain h residue 53 SER Chi-restraints excluded: chain h residue 127 TRP Chi-restraints excluded: chain h residue 137 SER Chi-restraints excluded: chain h residue 180 SER Chi-restraints excluded: chain h residue 226 LEU Chi-restraints excluded: chain h residue 241 LEU Chi-restraints excluded: chain b residue 7 ARG Chi-restraints excluded: chain b residue 23 GLU Chi-restraints excluded: chain b residue 38 GLU Chi-restraints excluded: chain b residue 89 VAL Chi-restraints excluded: chain b residue 98 GLU Chi-restraints excluded: chain e residue 38 GLU Chi-restraints excluded: chain e residue 47 VAL Chi-restraints excluded: chain e residue 89 VAL Chi-restraints excluded: chain e residue 98 GLU Chi-restraints excluded: chain f residue 38 GLU Chi-restraints excluded: chain f residue 47 VAL Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 90 ASP Chi-restraints excluded: chain f residue 91 LEU Chi-restraints excluded: chain c residue 15 LEU Chi-restraints excluded: chain c residue 38 GLU Chi-restraints excluded: chain c residue 47 VAL Chi-restraints excluded: chain c residue 89 VAL Chi-restraints excluded: chain c residue 90 ASP Chi-restraints excluded: chain c residue 91 LEU Chi-restraints excluded: chain d residue 20 GLN Chi-restraints excluded: chain d residue 89 VAL Chi-restraints excluded: chain d residue 90 ASP Chi-restraints excluded: chain d residue 94 SER Chi-restraints excluded: chain d residue 98 GLU Chi-restraints excluded: chain 7 residue 49 LEU Chi-restraints excluded: chain Z residue 16 LEU Chi-restraints excluded: chain Z residue 25 LEU Chi-restraints excluded: chain Z residue 49 LEU Chi-restraints excluded: chain 8 residue 3 THR Chi-restraints excluded: chain 8 residue 16 LEU Chi-restraints excluded: chain 8 residue 25 LEU Chi-restraints excluded: chain 8 residue 49 LEU Chi-restraints excluded: chain n residue 83 ASP Chi-restraints excluded: chain n residue 163 ILE Chi-restraints excluded: chain n residue 166 LEU Chi-restraints excluded: chain n residue 191 VAL Chi-restraints excluded: chain n residue 200 VAL Chi-restraints excluded: chain q residue 83 ASP Chi-restraints excluded: chain q residue 191 VAL Chi-restraints excluded: chain q residue 200 VAL Chi-restraints excluded: chain r residue 32 GLU Chi-restraints excluded: chain r residue 42 VAL Chi-restraints excluded: chain r residue 58 GLU Chi-restraints excluded: chain r residue 163 ILE Chi-restraints excluded: chain r residue 191 VAL Chi-restraints excluded: chain o residue 42 VAL Chi-restraints excluded: chain o residue 58 GLU Chi-restraints excluded: chain o residue 163 ILE Chi-restraints excluded: chain o residue 191 VAL Chi-restraints excluded: chain o residue 200 VAL Chi-restraints excluded: chain p residue 163 ILE Chi-restraints excluded: chain p residue 191 VAL Chi-restraints excluded: chain p residue 200 VAL Chi-restraints excluded: chain 1 residue 3 SER Chi-restraints excluded: chain 1 residue 11 SER Chi-restraints excluded: chain 1 residue 29 LEU Chi-restraints excluded: chain 1 residue 74 LEU Chi-restraints excluded: chain 1 residue 116 VAL Chi-restraints excluded: chain 1 residue 141 VAL Chi-restraints excluded: chain 1 residue 145 LEU Chi-restraints excluded: chain 4 residue 3 SER Chi-restraints excluded: chain 4 residue 11 SER Chi-restraints excluded: chain 4 residue 29 LEU Chi-restraints excluded: chain 4 residue 74 LEU Chi-restraints excluded: chain 4 residue 141 VAL Chi-restraints excluded: chain 4 residue 145 LEU Chi-restraints excluded: chain 5 residue 3 SER Chi-restraints excluded: chain 5 residue 11 SER Chi-restraints excluded: chain 5 residue 29 LEU Chi-restraints excluded: chain 5 residue 53 ASP Chi-restraints excluded: chain 5 residue 73 VAL Chi-restraints excluded: chain 5 residue 145 LEU Chi-restraints excluded: chain 2 residue 3 SER Chi-restraints excluded: chain 2 residue 11 SER Chi-restraints excluded: chain 2 residue 29 LEU Chi-restraints excluded: chain 2 residue 145 LEU Chi-restraints excluded: chain 3 residue 3 SER Chi-restraints excluded: chain 3 residue 11 SER Chi-restraints excluded: chain 3 residue 29 LEU Chi-restraints excluded: chain 3 residue 53 ASP Chi-restraints excluded: chain 3 residue 129 LEU Chi-restraints excluded: chain 3 residue 145 LEU Chi-restraints excluded: chain T residue 33 VAL Chi-restraints excluded: chain T residue 49 ILE Chi-restraints excluded: chain T residue 100 VAL Chi-restraints excluded: chain T residue 106 LEU Chi-restraints excluded: chain T residue 109 GLU Chi-restraints excluded: chain T residue 130 SER Chi-restraints excluded: chain T residue 136 VAL Chi-restraints excluded: chain T residue 147 VAL Chi-restraints excluded: chain W residue 2 MET Chi-restraints excluded: chain W residue 5 GLN Chi-restraints excluded: chain W residue 49 ILE Chi-restraints excluded: chain W residue 59 LYS Chi-restraints excluded: chain W residue 88 SER Chi-restraints excluded: chain W residue 100 VAL Chi-restraints excluded: chain W residue 106 LEU Chi-restraints excluded: chain W residue 109 GLU Chi-restraints excluded: chain W residue 130 SER Chi-restraints excluded: chain W residue 136 VAL Chi-restraints excluded: chain W residue 147 VAL Chi-restraints excluded: chain X residue 7 LEU Chi-restraints excluded: chain X residue 49 ILE Chi-restraints excluded: chain X residue 106 LEU Chi-restraints excluded: chain X residue 130 SER Chi-restraints excluded: chain X residue 148 ASN Chi-restraints excluded: chain U residue 7 LEU Chi-restraints excluded: chain U residue 25 SER Chi-restraints excluded: chain U residue 106 LEU Chi-restraints excluded: chain U residue 130 SER Chi-restraints excluded: chain U residue 136 VAL Chi-restraints excluded: chain V residue 100 VAL Chi-restraints excluded: chain V residue 106 LEU Chi-restraints excluded: chain V residue 109 GLU Chi-restraints excluded: chain V residue 136 VAL Chi-restraints excluded: chain V residue 148 ASN Chi-restraints excluded: chain N residue 11 ASN Chi-restraints excluded: chain N residue 50 THR Chi-restraints excluded: chain N residue 87 THR Chi-restraints excluded: chain N residue 96 SER Chi-restraints excluded: chain N residue 182 ASP Chi-restraints excluded: chain N residue 185 VAL Chi-restraints excluded: chain N residue 227 LYS Chi-restraints excluded: chain N residue 257 THR Chi-restraints excluded: chain N residue 271 THR Chi-restraints excluded: chain N residue 276 SER Chi-restraints excluded: chain N residue 335 GLU Chi-restraints excluded: chain N residue 353 VAL Chi-restraints excluded: chain N residue 360 THR Chi-restraints excluded: chain N residue 374 VAL Chi-restraints excluded: chain Q residue 11 ASN Chi-restraints excluded: chain Q residue 50 THR Chi-restraints excluded: chain Q residue 96 SER Chi-restraints excluded: chain Q residue 120 ARG Chi-restraints excluded: chain Q residue 182 ASP Chi-restraints excluded: chain Q residue 192 THR Chi-restraints excluded: chain Q residue 232 THR Chi-restraints excluded: chain Q residue 257 THR Chi-restraints excluded: chain Q residue 271 THR Chi-restraints excluded: chain Q residue 276 SER Chi-restraints excluded: chain Q residue 316 GLU Chi-restraints excluded: chain Q residue 335 GLU Chi-restraints excluded: chain Q residue 353 VAL Chi-restraints excluded: chain Q residue 360 THR Chi-restraints excluded: chain R residue 10 THR Chi-restraints excluded: chain R residue 32 VAL Chi-restraints excluded: chain R residue 50 THR Chi-restraints excluded: chain R residue 85 VAL Chi-restraints excluded: chain R residue 87 THR Chi-restraints excluded: chain R residue 96 SER Chi-restraints excluded: chain R residue 120 ARG Chi-restraints excluded: chain R residue 182 ASP Chi-restraints excluded: chain R residue 192 THR Chi-restraints excluded: chain R residue 232 THR Chi-restraints excluded: chain R residue 257 THR Chi-restraints excluded: chain R residue 276 SER Chi-restraints excluded: chain R residue 302 VAL Chi-restraints excluded: chain R residue 314 VAL Chi-restraints excluded: chain R residue 316 GLU Chi-restraints excluded: chain R residue 335 GLU Chi-restraints excluded: chain R residue 353 VAL Chi-restraints excluded: chain R residue 360 THR Chi-restraints excluded: chain R residue 362 VAL Chi-restraints excluded: chain O residue 10 THR Chi-restraints excluded: chain O residue 32 VAL Chi-restraints excluded: chain O residue 50 THR Chi-restraints excluded: chain O residue 85 VAL Chi-restraints excluded: chain O residue 96 SER Chi-restraints excluded: chain O residue 120 ARG Chi-restraints excluded: chain O residue 182 ASP Chi-restraints excluded: chain O residue 185 VAL Chi-restraints excluded: chain O residue 192 THR Chi-restraints excluded: chain O residue 232 THR Chi-restraints excluded: chain O residue 257 THR Chi-restraints excluded: chain O residue 276 SER Chi-restraints excluded: chain O residue 314 VAL Chi-restraints excluded: chain O residue 335 GLU Chi-restraints excluded: chain O residue 353 VAL Chi-restraints excluded: chain O residue 360 THR Chi-restraints excluded: chain O residue 362 VAL Chi-restraints excluded: chain O residue 374 VAL Chi-restraints excluded: chain P residue 11 ASN Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 50 THR Chi-restraints excluded: chain P residue 54 ASP Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 96 SER Chi-restraints excluded: chain P residue 120 ARG Chi-restraints excluded: chain P residue 121 PHE Chi-restraints excluded: chain P residue 182 ASP Chi-restraints excluded: chain P residue 185 VAL Chi-restraints excluded: chain P residue 192 THR Chi-restraints excluded: chain P residue 236 VAL Chi-restraints excluded: chain P residue 257 THR Chi-restraints excluded: chain P residue 276 SER Chi-restraints excluded: chain P residue 309 THR Chi-restraints excluded: chain P residue 335 GLU Chi-restraints excluded: chain P residue 353 VAL Chi-restraints excluded: chain P residue 362 VAL Chi-restraints excluded: chain g residue 6 GLN Chi-restraints excluded: chain g residue 19 GLU Chi-restraints excluded: chain g residue 25 LEU Chi-restraints excluded: chain g residue 40 ARG Chi-restraints excluded: chain g residue 127 TRP Chi-restraints excluded: chain g residue 137 SER Chi-restraints excluded: chain g residue 180 SER Chi-restraints excluded: chain g residue 227 GLU Chi-restraints excluded: chain g residue 272 ARG Chi-restraints excluded: chain l residue 19 GLU Chi-restraints excluded: chain l residue 127 TRP Chi-restraints excluded: chain l residue 180 SER Chi-restraints excluded: chain l residue 201 ILE Chi-restraints excluded: chain l residue 226 LEU Chi-restraints excluded: chain l residue 275 THR Chi-restraints excluded: chain k residue 48 ASN Chi-restraints excluded: chain k residue 53 SER Chi-restraints excluded: chain k residue 127 TRP Chi-restraints excluded: chain k residue 137 SER Chi-restraints excluded: chain k residue 171 LEU Chi-restraints excluded: chain k residue 175 SER Chi-restraints excluded: chain k residue 180 SER Chi-restraints excluded: chain k residue 201 ILE Chi-restraints excluded: chain k residue 226 LEU Chi-restraints excluded: chain k residue 241 LEU Chi-restraints excluded: chain j residue 6 GLN Chi-restraints excluded: chain j residue 19 GLU Chi-restraints excluded: chain j residue 127 TRP Chi-restraints excluded: chain j residue 137 SER Chi-restraints excluded: chain j residue 150 GLN Chi-restraints excluded: chain j residue 178 ASN Chi-restraints excluded: chain j residue 180 SER Chi-restraints excluded: chain j residue 227 GLU Chi-restraints excluded: chain j residue 272 ARG Chi-restraints excluded: chain i residue 127 TRP Chi-restraints excluded: chain i residue 180 SER Chi-restraints excluded: chain i residue 201 ILE Chi-restraints excluded: chain i residue 226 LEU Chi-restraints excluded: chain s residue 3 ILE Chi-restraints excluded: chain s residue 44 SER Chi-restraints excluded: chain s residue 47 VAL Chi-restraints excluded: chain s residue 74 LEU Chi-restraints excluded: chain s residue 78 SER Chi-restraints excluded: chain s residue 117 LEU Chi-restraints excluded: chain s residue 187 ASN Chi-restraints excluded: chain s residue 200 VAL Chi-restraints excluded: chain s residue 210 VAL Chi-restraints excluded: chain s residue 238 SER Chi-restraints excluded: chain s residue 289 THR Chi-restraints excluded: chain A residue 7 VAL Chi-restraints excluded: chain A residue 14 ILE Chi-restraints excluded: chain A residue 29 LEU Chi-restraints excluded: chain A residue 32 VAL Chi-restraints excluded: chain A residue 54 ASP Chi-restraints excluded: chain A residue 161 SER Chi-restraints excluded: chain A residue 257 THR Chi-restraints excluded: chain A residue 276 SER Chi-restraints excluded: chain A residue 294 ILE Chi-restraints excluded: chain A residue 302 VAL Chi-restraints excluded: chain A residue 353 VAL Chi-restraints excluded: chain A residue 362 VAL Chi-restraints excluded: chain G residue 7 LEU Chi-restraints excluded: chain G residue 17 VAL Chi-restraints excluded: chain G residue 25 SER Chi-restraints excluded: chain G residue 78 GLN Chi-restraints excluded: chain G residue 82 ASN Chi-restraints excluded: chain G residue 106 LEU Chi-restraints excluded: chain G residue 109 GLU Chi-restraints excluded: chain G residue 130 SER Chi-restraints excluded: chain G residue 147 VAL Chi-restraints excluded: chain B residue 7 VAL Chi-restraints excluded: chain B residue 32 VAL Chi-restraints excluded: chain B residue 48 LEU Chi-restraints excluded: chain B residue 49 LEU Chi-restraints excluded: chain B residue 50 THR Chi-restraints excluded: chain B residue 96 SER Chi-restraints excluded: chain B residue 192 THR Chi-restraints excluded: chain B residue 229 VAL Chi-restraints excluded: chain B residue 259 ILE Chi-restraints excluded: chain B residue 276 SER Chi-restraints excluded: chain B residue 302 VAL Chi-restraints excluded: chain B residue 362 VAL Chi-restraints excluded: chain B residue 372 VAL Chi-restraints excluded: chain B residue 375 THR Chi-restraints excluded: chain B residue 383 LEU Chi-restraints excluded: chain E residue 7 VAL Chi-restraints excluded: chain E residue 14 ILE Chi-restraints excluded: chain E residue 32 VAL Chi-restraints excluded: chain E residue 227 LYS Chi-restraints excluded: chain E residue 276 SER Chi-restraints excluded: chain E residue 302 VAL Chi-restraints excluded: chain E residue 353 VAL Chi-restraints excluded: chain E residue 362 VAL Chi-restraints excluded: chain E residue 375 THR Chi-restraints excluded: chain F residue 7 VAL Chi-restraints excluded: chain F residue 14 ILE Chi-restraints excluded: chain F residue 21 LEU Chi-restraints excluded: chain F residue 32 VAL Chi-restraints excluded: chain F residue 48 LEU Chi-restraints excluded: chain F residue 54 ASP Chi-restraints excluded: chain F residue 65 ILE Chi-restraints excluded: chain F residue 96 SER Chi-restraints excluded: chain F residue 161 SER Chi-restraints excluded: chain F residue 162 THR Chi-restraints excluded: chain F residue 176 LYS Chi-restraints excluded: chain F residue 257 THR Chi-restraints excluded: chain F residue 294 ILE Chi-restraints excluded: chain F residue 302 VAL Chi-restraints excluded: chain F residue 341 ASP Chi-restraints excluded: chain F residue 353 VAL Chi-restraints excluded: chain F residue 374 VAL Chi-restraints excluded: chain C residue 7 VAL Chi-restraints excluded: chain C residue 10 THR Chi-restraints excluded: chain C residue 14 ILE Chi-restraints excluded: chain C residue 32 VAL Chi-restraints excluded: chain C residue 50 THR Chi-restraints excluded: chain C residue 54 ASP Chi-restraints excluded: chain C residue 96 SER Chi-restraints excluded: chain C residue 161 SER Chi-restraints excluded: chain C residue 294 ILE Chi-restraints excluded: chain C residue 302 VAL Chi-restraints excluded: chain C residue 353 VAL Chi-restraints excluded: chain C residue 374 VAL Chi-restraints excluded: chain C residue 375 THR Chi-restraints excluded: chain D residue 7 VAL Chi-restraints excluded: chain D residue 14 ILE Chi-restraints excluded: chain D residue 32 VAL Chi-restraints excluded: chain D residue 54 ASP Chi-restraints excluded: chain D residue 96 SER Chi-restraints excluded: chain D residue 161 SER Chi-restraints excluded: chain D residue 222 SER Chi-restraints excluded: chain D residue 227 LYS Chi-restraints excluded: chain D residue 229 VAL Chi-restraints excluded: chain D residue 257 THR Chi-restraints excluded: chain D residue 259 ILE Chi-restraints excluded: chain D residue 276 SER Chi-restraints excluded: chain D residue 294 ILE Chi-restraints excluded: chain D residue 302 VAL Chi-restraints excluded: chain D residue 353 VAL Chi-restraints excluded: chain D residue 362 VAL Chi-restraints excluded: chain H residue 7 LEU Chi-restraints excluded: chain H residue 25 SER Chi-restraints excluded: chain H residue 78 GLN Chi-restraints excluded: chain H residue 106 LEU Chi-restraints excluded: chain H residue 109 GLU Chi-restraints excluded: chain H residue 114 ASP Chi-restraints excluded: chain H residue 147 VAL Chi-restraints excluded: chain K residue 7 LEU Chi-restraints excluded: chain K residue 25 SER Chi-restraints excluded: chain K residue 82 ASN Chi-restraints excluded: chain K residue 109 GLU Chi-restraints excluded: chain K residue 147 VAL Chi-restraints excluded: chain L residue 47 VAL Chi-restraints excluded: chain L residue 82 ASN Chi-restraints excluded: chain L residue 106 LEU Chi-restraints excluded: chain L residue 109 GLU Chi-restraints excluded: chain L residue 130 SER Chi-restraints excluded: chain L residue 147 VAL Chi-restraints excluded: chain I residue 7 LEU Chi-restraints excluded: chain I residue 47 VAL Chi-restraints excluded: chain I residue 78 GLN Chi-restraints excluded: chain I residue 82 ASN Chi-restraints excluded: chain I residue 106 LEU Chi-restraints excluded: chain I residue 109 GLU Chi-restraints excluded: chain J residue 17 VAL Chi-restraints excluded: chain J residue 18 SER Chi-restraints excluded: chain J residue 25 SER Chi-restraints excluded: chain J residue 78 GLN Chi-restraints excluded: chain J residue 82 ASN Chi-restraints excluded: chain J residue 106 LEU Chi-restraints excluded: chain J residue 109 GLU Chi-restraints excluded: chain J residue 130 SER Chi-restraints excluded: chain t residue 44 SER Chi-restraints excluded: chain t residue 166 LEU Chi-restraints excluded: chain t residue 200 VAL Chi-restraints excluded: chain t residue 238 SER Chi-restraints excluded: chain t residue 257 HIS Chi-restraints excluded: chain t residue 289 THR Chi-restraints excluded: chain w residue 44 SER Chi-restraints excluded: chain w residue 166 LEU Chi-restraints excluded: chain w residue 200 VAL Chi-restraints excluded: chain w residue 226 ARG Chi-restraints excluded: chain w residue 238 SER Chi-restraints excluded: chain w residue 246 ASP Chi-restraints excluded: chain w residue 257 HIS Chi-restraints excluded: chain w residue 289 THR Chi-restraints excluded: chain x residue 3 ILE Chi-restraints excluded: chain x residue 44 SER Chi-restraints excluded: chain x residue 47 VAL Chi-restraints excluded: chain x residue 97 ARG Chi-restraints excluded: chain x residue 163 ILE Chi-restraints excluded: chain x residue 238 SER Chi-restraints excluded: chain x residue 261 VAL Chi-restraints excluded: chain x residue 283 CYS Chi-restraints excluded: chain x residue 289 THR Chi-restraints excluded: chain u residue 3 ILE Chi-restraints excluded: chain u residue 39 THR Chi-restraints excluded: chain u residue 44 SER Chi-restraints excluded: chain u residue 47 VAL Chi-restraints excluded: chain u residue 97 ARG Chi-restraints excluded: chain u residue 163 ILE Chi-restraints excluded: chain u residue 238 SER Chi-restraints excluded: chain u residue 261 VAL Chi-restraints excluded: chain u residue 279 GLN Chi-restraints excluded: chain u residue 283 CYS Chi-restraints excluded: chain u residue 289 THR Chi-restraints excluded: chain v residue 3 ILE Chi-restraints excluded: chain v residue 13 VAL Chi-restraints excluded: chain v residue 44 SER Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain v residue 74 LEU Chi-restraints excluded: chain v residue 117 LEU Chi-restraints excluded: chain v residue 187 ASN Chi-restraints excluded: chain v residue 200 VAL Chi-restraints excluded: chain v residue 238 SER Chi-restraints excluded: chain v residue 289 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1338 random chunks: chunk 789 optimal weight: 2.9990 chunk 1270 optimal weight: 0.6980 chunk 775 optimal weight: 9.9990 chunk 602 optimal weight: 10.0000 chunk 883 optimal weight: 8.9990 chunk 1332 optimal weight: 7.9990 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: 10.0000 overall best weight: 5.9388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: M 77 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 h 249 GLN e 60 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 9 ASN ** 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** ** T 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 5 GLN ** 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** ** V 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 160 ASN R 350 GLN O 160 ASN P 77 GLN P 137 GLN ** l 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 48 ASN ** k 172 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 174 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 249 GLN j 48 ASN j 249 GLN i 150 GLN ** i 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 9 ASN ** G 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 124 GLN D 350 GLN ** H 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 78 GLN ** K 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 37 GLN ** L 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 37 GLN I 78 GLN I 164 ASN ** J 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8253 moved from start: 0.4784 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.090 105258 Z= 0.426 Angle : 0.728 10.760 143088 Z= 0.371 Chirality : 0.049 0.341 16296 Planarity : 0.005 0.085 18954 Dihedral : 5.674 29.814 14860 Min Nonbonded Distance : 2.023 Molprobity Statistics. All-atom Clashscore : 12.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.67 % Favored : 90.33 % Rotamer: Outliers : 5.03 % Allowed : 19.27 % Favored : 75.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.02 (0.07), residues: 13488 helix: -0.14 (0.08), residues: 4218 sheet: -1.95 (0.10), residues: 2388 loop : -1.87 (0.08), residues: 6882 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP E 355 HIS 0.009 0.001 HIS 2 144 PHE 0.029 0.002 PHE G 89 TYR 0.029 0.002 TYR l 283 ARG 0.011 0.001 ARG n 197 ********************** 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 2600 residues out of total 10698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 538 poor density : 2062 time to evaluate : 8.209 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: m 162 LEU cc_start: 0.6537 (mp) cc_final: 0.6286 (mp) REVERT: M 73 TYR cc_start: 0.9195 (m-10) cc_final: 0.8956 (m-80) REVERT: M 94 GLN cc_start: 0.8564 (tp40) cc_final: 0.8235 (tp-100) REVERT: S 59 LYS cc_start: 0.8848 (mmmt) cc_final: 0.8465 (mtmt) REVERT: 6 56 MET cc_start: 0.7098 (tpp) cc_final: 0.6417 (tpp) REVERT: h 40 ARG cc_start: 0.7252 (ttm110) cc_final: 0.6731 (ptm160) REVERT: h 56 MET cc_start: 0.7833 (tpp) cc_final: 0.7526 (tpp) REVERT: h 178 ASN cc_start: 0.8722 (t0) cc_final: 0.8379 (m-40) REVERT: h 187 ARG cc_start: 0.8314 (ptm-80) cc_final: 0.7209 (ptt180) REVERT: f 42 LYS cc_start: 0.8991 (mttt) cc_final: 0.8750 (mttm) REVERT: c 42 LYS cc_start: 0.8975 (mttt) cc_final: 0.8738 (mttm) REVERT: 7 56 MET cc_start: 0.6873 (tpp) cc_final: 0.6180 (tpp) REVERT: Y 56 MET cc_start: 0.6632 (tpp) cc_final: 0.6098 (tpp) REVERT: Z 56 MET cc_start: 0.6557 (tpp) cc_final: 0.5938 (tpp) REVERT: 8 56 MET cc_start: 0.6499 (tpp) cc_final: 0.5904 (tpp) REVERT: 9 56 MET cc_start: 0.7076 (tpp) cc_final: 0.6371 (tpp) REVERT: n 97 ARG cc_start: 0.7865 (ptt90) cc_final: 0.7569 (ppt90) REVERT: 1 29 LEU cc_start: 0.9141 (OUTLIER) cc_final: 0.8801 (mp) REVERT: 1 141 VAL cc_start: 0.7723 (OUTLIER) cc_final: 0.7492 (t) REVERT: 4 29 LEU cc_start: 0.9134 (OUTLIER) cc_final: 0.8806 (mp) REVERT: 4 134 LEU cc_start: 0.8502 (tp) cc_final: 0.8218 (tp) REVERT: 4 141 VAL cc_start: 0.7626 (OUTLIER) cc_final: 0.7288 (t) REVERT: 5 22 PRO cc_start: 0.8161 (Cg_endo) cc_final: 0.7780 (Cg_exo) REVERT: T 49 ILE cc_start: 0.9034 (OUTLIER) cc_final: 0.8738 (mm) REVERT: W 49 ILE cc_start: 0.9036 (OUTLIER) cc_final: 0.8736 (mm) REVERT: W 59 LYS cc_start: 0.8658 (OUTLIER) cc_final: 0.8294 (mtmt) REVERT: X 96 SER cc_start: 0.8667 (m) cc_final: 0.8399 (p) REVERT: U 96 SER cc_start: 0.8691 (m) cc_final: 0.8390 (p) REVERT: V 59 LYS cc_start: 0.8864 (mmmt) cc_final: 0.8506 (mtmt) REVERT: Q 120 ARG cc_start: 0.8366 (OUTLIER) cc_final: 0.7944 (ttp-170) REVERT: Q 298 HIS cc_start: 0.7821 (m90) cc_final: 0.7600 (m90) REVERT: R 42 LYS cc_start: 0.8966 (mmtp) cc_final: 0.8427 (mttm) REVERT: R 120 ARG cc_start: 0.8373 (OUTLIER) cc_final: 0.8023 (ttp-170) REVERT: R 232 THR cc_start: 0.8357 (OUTLIER) cc_final: 0.8120 (m) REVERT: O 42 LYS cc_start: 0.8921 (mmmm) cc_final: 0.8476 (mttm) REVERT: O 120 ARG cc_start: 0.8370 (OUTLIER) cc_final: 0.7801 (ttp-170) REVERT: O 232 THR cc_start: 0.8345 (OUTLIER) cc_final: 0.8139 (m) REVERT: P 73 TYR cc_start: 0.9199 (m-10) cc_final: 0.8961 (m-80) REVERT: P 94 GLN cc_start: 0.8606 (tp40) cc_final: 0.8209 (tp-100) REVERT: P 120 ARG cc_start: 0.8458 (OUTLIER) cc_final: 0.7988 (ttp-170) REVERT: P 227 LYS cc_start: 0.8645 (mmtm) cc_final: 0.8372 (mmtm) REVERT: g 187 ARG cc_start: 0.8278 (ptm-80) cc_final: 0.7270 (ptt180) REVERT: g 212 ARG cc_start: 0.8010 (mmm160) cc_final: 0.7704 (mmm160) REVERT: l 27 LYS cc_start: 0.8386 (mmmt) cc_final: 0.8180 (mmtm) REVERT: l 56 MET cc_start: 0.8061 (tpp) cc_final: 0.7632 (tpp) REVERT: l 75 ASN cc_start: 0.9125 (m-40) cc_final: 0.8796 (m110) REVERT: l 272 ARG cc_start: 0.8352 (ptp-170) cc_final: 0.8118 (ptt180) REVERT: k 40 ARG cc_start: 0.7303 (ttm110) cc_final: 0.6791 (ptm160) REVERT: k 56 MET cc_start: 0.7856 (tpp) cc_final: 0.7532 (tpp) REVERT: k 187 ARG cc_start: 0.8290 (ptm-80) cc_final: 0.7178 (ptt180) REVERT: j 187 ARG cc_start: 0.8271 (ptm-80) cc_final: 0.7273 (ptt180) REVERT: i 56 MET cc_start: 0.8047 (tpp) cc_final: 0.7602 (tpp) REVERT: i 272 ARG cc_start: 0.8371 (ptp-170) cc_final: 0.8107 (ptt180) REVERT: i 278 LEU cc_start: 0.9421 (OUTLIER) cc_final: 0.9110 (mt) REVERT: A 333 ASN cc_start: 0.8079 (t0) cc_final: 0.7168 (p0) REVERT: B 96 SER cc_start: 0.8946 (OUTLIER) cc_final: 0.8736 (p) REVERT: B 333 ASN cc_start: 0.8189 (t0) cc_final: 0.7309 (p0) REVERT: E 333 ASN cc_start: 0.8014 (t0) cc_final: 0.7181 (p0) REVERT: F 333 ASN cc_start: 0.8204 (t0) cc_final: 0.7454 (p0) REVERT: C 333 ASN cc_start: 0.8232 (t0) cc_final: 0.7452 (p0) REVERT: D 137 GLN cc_start: 0.8409 (tp40) cc_final: 0.8073 (tp40) REVERT: D 333 ASN cc_start: 0.8091 (t0) cc_final: 0.7174 (p0) REVERT: H 38 TYR cc_start: 0.9098 (t80) cc_final: 0.8706 (t80) REVERT: H 59 LYS cc_start: 0.8980 (mptt) cc_final: 0.8763 (mptt) REVERT: K 38 TYR cc_start: 0.9099 (t80) cc_final: 0.8751 (t80) REVERT: K 62 THR cc_start: 0.8839 (m) cc_final: 0.8527 (p) REVERT: L 124 LYS cc_start: 0.8608 (mmtm) cc_final: 0.8221 (mttm) REVERT: I 124 LYS cc_start: 0.8626 (mmtm) cc_final: 0.8421 (mmtt) REVERT: J 38 TYR cc_start: 0.9206 (t80) cc_final: 0.8925 (t80) REVERT: t 283 CYS cc_start: 0.7337 (t) cc_final: 0.6988 (m) REVERT: w 134 ARG cc_start: 0.7116 (ptt-90) cc_final: 0.6878 (ptt-90) REVERT: x 283 CYS cc_start: 0.7108 (OUTLIER) cc_final: 0.6031 (m) REVERT: u 113 SER cc_start: 0.8693 (t) cc_final: 0.8386 (p) REVERT: u 283 CYS cc_start: 0.7093 (OUTLIER) cc_final: 0.6122 (m) outliers start: 538 outliers final: 480 residues processed: 2414 average time/residue: 0.8867 time to fit residues: 3673.5847 Evaluate side-chains 2505 residues out of total 10698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 497 poor density : 2008 time to evaluate : 7.297 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain m residue 163 ILE Chi-restraints excluded: chain m residue 166 LEU Chi-restraints excluded: chain m residue 191 VAL Chi-restraints excluded: chain m residue 200 VAL Chi-restraints excluded: chain M residue 10 THR Chi-restraints excluded: chain M residue 11 ASN Chi-restraints excluded: chain M residue 50 THR Chi-restraints excluded: chain M residue 54 ASP Chi-restraints excluded: chain M residue 79 VAL Chi-restraints excluded: chain M residue 85 VAL Chi-restraints excluded: chain M residue 87 THR Chi-restraints excluded: chain M residue 96 SER Chi-restraints excluded: chain M residue 121 PHE Chi-restraints excluded: chain M residue 176 LYS Chi-restraints excluded: chain M residue 182 ASP Chi-restraints excluded: chain M residue 185 VAL Chi-restraints excluded: chain M residue 187 VAL Chi-restraints excluded: chain M residue 192 THR Chi-restraints excluded: chain M residue 236 VAL Chi-restraints excluded: chain M residue 257 THR Chi-restraints excluded: chain M residue 276 SER Chi-restraints excluded: chain M residue 309 THR Chi-restraints excluded: chain M residue 335 GLU Chi-restraints excluded: chain M residue 353 VAL Chi-restraints excluded: chain M residue 362 VAL Chi-restraints excluded: chain S residue 100 VAL Chi-restraints excluded: chain S residue 106 LEU Chi-restraints excluded: chain S residue 109 GLU Chi-restraints excluded: chain S residue 130 SER Chi-restraints excluded: chain S residue 148 ASN Chi-restraints excluded: chain 0 residue 3 SER Chi-restraints excluded: chain 0 residue 11 SER Chi-restraints excluded: chain 0 residue 129 LEU Chi-restraints excluded: chain 0 residue 135 LEU Chi-restraints excluded: chain 0 residue 141 VAL Chi-restraints excluded: chain 0 residue 145 LEU Chi-restraints excluded: chain a residue 20 GLN Chi-restraints excluded: chain a residue 38 GLU Chi-restraints excluded: chain a residue 89 VAL Chi-restraints excluded: chain a residue 90 ASP Chi-restraints excluded: chain a residue 94 SER Chi-restraints excluded: chain a residue 98 GLU Chi-restraints excluded: chain 6 residue 32 LEU Chi-restraints excluded: chain h residue 48 ASN Chi-restraints excluded: chain h residue 53 SER Chi-restraints excluded: chain h residue 127 TRP Chi-restraints excluded: chain h residue 137 SER Chi-restraints excluded: chain h residue 180 SER Chi-restraints excluded: chain h residue 226 LEU Chi-restraints excluded: chain h residue 241 LEU Chi-restraints excluded: chain h residue 249 GLN Chi-restraints excluded: chain b residue 7 ARG Chi-restraints excluded: chain b residue 23 GLU Chi-restraints excluded: chain b residue 38 GLU Chi-restraints excluded: chain b residue 89 VAL Chi-restraints excluded: chain b residue 98 GLU Chi-restraints excluded: chain e residue 4 MET Chi-restraints excluded: chain e residue 38 GLU Chi-restraints excluded: chain e residue 47 VAL Chi-restraints excluded: chain e residue 89 VAL Chi-restraints excluded: chain e residue 96 VAL Chi-restraints excluded: chain e residue 98 GLU Chi-restraints excluded: chain f residue 38 GLU Chi-restraints excluded: chain f residue 47 VAL Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 90 ASP Chi-restraints excluded: chain f residue 91 LEU Chi-restraints excluded: chain f residue 96 VAL Chi-restraints excluded: chain c residue 38 GLU Chi-restraints excluded: chain c residue 47 VAL Chi-restraints excluded: chain c residue 89 VAL Chi-restraints excluded: chain c residue 90 ASP Chi-restraints excluded: chain c residue 91 LEU Chi-restraints excluded: chain c residue 96 VAL Chi-restraints excluded: chain d residue 20 GLN Chi-restraints excluded: chain d residue 89 VAL Chi-restraints excluded: chain d residue 90 ASP Chi-restraints excluded: chain d residue 94 SER Chi-restraints excluded: chain d residue 98 GLU Chi-restraints excluded: chain 7 residue 49 LEU Chi-restraints excluded: chain Z residue 25 LEU Chi-restraints excluded: chain Z residue 49 LEU Chi-restraints excluded: chain 8 residue 3 THR Chi-restraints excluded: chain 8 residue 25 LEU Chi-restraints excluded: chain 8 residue 49 LEU Chi-restraints excluded: chain n residue 83 ASP Chi-restraints excluded: chain n residue 163 ILE Chi-restraints excluded: chain n residue 166 LEU Chi-restraints excluded: chain n residue 191 VAL Chi-restraints excluded: chain n residue 200 VAL Chi-restraints excluded: chain q residue 83 ASP Chi-restraints excluded: chain q residue 191 VAL Chi-restraints excluded: chain q residue 200 VAL Chi-restraints excluded: chain r residue 32 GLU Chi-restraints excluded: chain r residue 42 VAL Chi-restraints excluded: chain r residue 58 GLU Chi-restraints excluded: chain r residue 163 ILE Chi-restraints excluded: chain r residue 191 VAL Chi-restraints excluded: chain o residue 42 VAL Chi-restraints excluded: chain o residue 58 GLU Chi-restraints excluded: chain o residue 163 ILE Chi-restraints excluded: chain o residue 191 VAL Chi-restraints excluded: chain o residue 200 VAL Chi-restraints excluded: chain p residue 163 ILE Chi-restraints excluded: chain p residue 200 VAL Chi-restraints excluded: chain 1 residue 3 SER Chi-restraints excluded: chain 1 residue 11 SER Chi-restraints excluded: chain 1 residue 29 LEU Chi-restraints excluded: chain 1 residue 74 LEU Chi-restraints excluded: chain 1 residue 116 VAL Chi-restraints excluded: chain 1 residue 141 VAL Chi-restraints excluded: chain 1 residue 145 LEU Chi-restraints excluded: chain 4 residue 3 SER Chi-restraints excluded: chain 4 residue 11 SER Chi-restraints excluded: chain 4 residue 29 LEU Chi-restraints excluded: chain 4 residue 74 LEU Chi-restraints excluded: chain 4 residue 141 VAL Chi-restraints excluded: chain 4 residue 145 LEU Chi-restraints excluded: chain 5 residue 3 SER Chi-restraints excluded: chain 5 residue 11 SER Chi-restraints excluded: chain 5 residue 29 LEU Chi-restraints excluded: chain 5 residue 53 ASP Chi-restraints excluded: chain 5 residue 73 VAL Chi-restraints excluded: chain 5 residue 145 LEU Chi-restraints excluded: chain 2 residue 3 SER Chi-restraints excluded: chain 2 residue 11 SER Chi-restraints excluded: chain 2 residue 29 LEU Chi-restraints excluded: chain 2 residue 53 ASP Chi-restraints excluded: chain 2 residue 145 LEU Chi-restraints excluded: chain 3 residue 3 SER Chi-restraints excluded: chain 3 residue 11 SER Chi-restraints excluded: chain 3 residue 29 LEU Chi-restraints excluded: chain 3 residue 53 ASP Chi-restraints excluded: chain 3 residue 129 LEU Chi-restraints excluded: chain 3 residue 141 VAL Chi-restraints excluded: chain 3 residue 145 LEU Chi-restraints excluded: chain T residue 5 GLN Chi-restraints excluded: chain T residue 33 VAL Chi-restraints excluded: chain T residue 49 ILE Chi-restraints excluded: chain T residue 59 LYS Chi-restraints excluded: chain T residue 100 VAL Chi-restraints excluded: chain T residue 106 LEU Chi-restraints excluded: chain T residue 109 GLU Chi-restraints excluded: chain T residue 111 ASP Chi-restraints excluded: chain T residue 130 SER Chi-restraints excluded: chain T residue 147 VAL Chi-restraints excluded: chain W residue 5 GLN Chi-restraints excluded: chain W residue 33 VAL Chi-restraints excluded: chain W residue 49 ILE Chi-restraints excluded: chain W residue 59 LYS Chi-restraints excluded: chain W residue 88 SER Chi-restraints excluded: chain W residue 100 VAL Chi-restraints excluded: chain W residue 106 LEU Chi-restraints excluded: chain W residue 109 GLU Chi-restraints excluded: chain W residue 111 ASP Chi-restraints excluded: chain W residue 130 SER Chi-restraints excluded: chain W residue 136 VAL Chi-restraints excluded: chain W residue 147 VAL Chi-restraints excluded: chain X residue 7 LEU Chi-restraints excluded: chain X residue 106 LEU Chi-restraints excluded: chain X residue 130 SER Chi-restraints excluded: chain X residue 136 VAL Chi-restraints excluded: chain X residue 148 ASN Chi-restraints excluded: chain U residue 7 LEU Chi-restraints excluded: chain U residue 106 LEU Chi-restraints excluded: chain U residue 130 SER Chi-restraints excluded: chain U residue 136 VAL Chi-restraints excluded: chain V residue 100 VAL Chi-restraints excluded: chain V residue 106 LEU Chi-restraints excluded: chain V residue 109 GLU Chi-restraints excluded: chain V residue 136 VAL Chi-restraints excluded: chain V residue 148 ASN Chi-restraints excluded: chain N residue 11 ASN Chi-restraints excluded: chain N residue 50 THR Chi-restraints excluded: chain N residue 87 THR Chi-restraints excluded: chain N residue 96 SER Chi-restraints excluded: chain N residue 182 ASP Chi-restraints excluded: chain N residue 185 VAL Chi-restraints excluded: chain N residue 227 LYS Chi-restraints excluded: chain N residue 257 THR Chi-restraints excluded: chain N residue 271 THR Chi-restraints excluded: chain N residue 276 SER Chi-restraints excluded: chain N residue 335 GLU Chi-restraints excluded: chain N residue 353 VAL Chi-restraints excluded: chain N residue 360 THR Chi-restraints excluded: chain Q residue 11 ASN Chi-restraints excluded: chain Q residue 50 THR Chi-restraints excluded: chain Q residue 96 SER Chi-restraints excluded: chain Q residue 120 ARG Chi-restraints excluded: chain Q residue 182 ASP Chi-restraints excluded: chain Q residue 192 THR Chi-restraints excluded: chain Q residue 232 THR Chi-restraints excluded: chain Q residue 257 THR Chi-restraints excluded: chain Q residue 271 THR Chi-restraints excluded: chain Q residue 276 SER Chi-restraints excluded: chain Q residue 316 GLU Chi-restraints excluded: chain Q residue 335 GLU Chi-restraints excluded: chain Q residue 353 VAL Chi-restraints excluded: chain Q residue 360 THR Chi-restraints excluded: chain R residue 10 THR Chi-restraints excluded: chain R residue 11 ASN Chi-restraints excluded: chain R residue 32 VAL Chi-restraints excluded: chain R residue 50 THR Chi-restraints excluded: chain R residue 85 VAL Chi-restraints excluded: chain R residue 87 THR Chi-restraints excluded: chain R residue 96 SER Chi-restraints excluded: chain R residue 120 ARG Chi-restraints excluded: chain R residue 156 LEU Chi-restraints excluded: chain R residue 182 ASP Chi-restraints excluded: chain R residue 192 THR Chi-restraints excluded: chain R residue 229 VAL Chi-restraints excluded: chain R residue 232 THR Chi-restraints excluded: chain R residue 257 THR Chi-restraints excluded: chain R residue 276 SER Chi-restraints excluded: chain R residue 302 VAL Chi-restraints excluded: chain R residue 314 VAL Chi-restraints excluded: chain R residue 316 GLU Chi-restraints excluded: chain R residue 335 GLU Chi-restraints excluded: chain R residue 353 VAL Chi-restraints excluded: chain R residue 360 THR Chi-restraints excluded: chain R residue 362 VAL Chi-restraints excluded: chain O residue 10 THR Chi-restraints excluded: chain O residue 11 ASN Chi-restraints excluded: chain O residue 32 VAL Chi-restraints excluded: chain O residue 50 THR Chi-restraints excluded: chain O residue 85 VAL Chi-restraints excluded: chain O residue 96 SER Chi-restraints excluded: chain O residue 120 ARG Chi-restraints excluded: chain O residue 156 LEU Chi-restraints excluded: chain O residue 161 SER Chi-restraints excluded: chain O residue 182 ASP Chi-restraints excluded: chain O residue 185 VAL Chi-restraints excluded: chain O residue 192 THR Chi-restraints excluded: chain O residue 232 THR Chi-restraints excluded: chain O residue 257 THR Chi-restraints excluded: chain O residue 276 SER Chi-restraints excluded: chain O residue 302 VAL Chi-restraints excluded: chain O residue 314 VAL Chi-restraints excluded: chain O residue 335 GLU Chi-restraints excluded: chain O residue 353 VAL Chi-restraints excluded: chain O residue 360 THR Chi-restraints excluded: chain O residue 362 VAL Chi-restraints excluded: chain O residue 374 VAL Chi-restraints excluded: chain P residue 11 ASN Chi-restraints excluded: chain P residue 50 THR Chi-restraints excluded: chain P residue 54 ASP Chi-restraints excluded: chain P residue 79 VAL Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 96 SER Chi-restraints excluded: chain P residue 120 ARG Chi-restraints excluded: chain P residue 121 PHE Chi-restraints excluded: chain P residue 182 ASP Chi-restraints excluded: chain P residue 185 VAL Chi-restraints excluded: chain P residue 187 VAL Chi-restraints excluded: chain P residue 192 THR Chi-restraints excluded: chain P residue 236 VAL Chi-restraints excluded: chain P residue 257 THR Chi-restraints excluded: chain P residue 276 SER Chi-restraints excluded: chain P residue 309 THR Chi-restraints excluded: chain P residue 335 GLU Chi-restraints excluded: chain P residue 353 VAL Chi-restraints excluded: chain P residue 362 VAL Chi-restraints excluded: chain g residue 6 GLN Chi-restraints excluded: chain g residue 19 GLU Chi-restraints excluded: chain g residue 127 TRP Chi-restraints excluded: chain g residue 180 SER Chi-restraints excluded: chain g residue 227 GLU Chi-restraints excluded: chain g residue 272 ARG Chi-restraints excluded: chain l residue 19 GLU Chi-restraints excluded: chain l residue 127 TRP Chi-restraints excluded: chain l residue 180 SER Chi-restraints excluded: chain l residue 201 ILE Chi-restraints excluded: chain l residue 226 LEU Chi-restraints excluded: chain l residue 275 THR Chi-restraints excluded: chain k residue 25 LEU Chi-restraints excluded: chain k residue 48 ASN Chi-restraints excluded: chain k residue 53 SER Chi-restraints excluded: chain k residue 127 TRP Chi-restraints excluded: chain k residue 137 SER Chi-restraints excluded: chain k residue 175 SER Chi-restraints excluded: chain k residue 180 SER Chi-restraints excluded: chain k residue 201 ILE Chi-restraints excluded: chain k residue 226 LEU Chi-restraints excluded: chain k residue 241 LEU Chi-restraints excluded: chain k residue 249 GLN Chi-restraints excluded: chain j residue 6 GLN Chi-restraints excluded: chain j residue 19 GLU Chi-restraints excluded: chain j residue 48 ASN Chi-restraints excluded: chain j residue 127 TRP Chi-restraints excluded: chain j residue 178 ASN Chi-restraints excluded: chain j residue 180 SER Chi-restraints excluded: chain j residue 227 GLU Chi-restraints excluded: chain j residue 272 ARG Chi-restraints excluded: chain i residue 127 TRP Chi-restraints excluded: chain i residue 180 SER Chi-restraints excluded: chain i residue 226 LEU Chi-restraints excluded: chain i residue 278 LEU Chi-restraints excluded: chain s residue 3 ILE Chi-restraints excluded: chain s residue 44 SER Chi-restraints excluded: chain s residue 47 VAL Chi-restraints excluded: chain s residue 74 LEU Chi-restraints excluded: chain s residue 78 SER Chi-restraints excluded: chain s residue 117 LEU Chi-restraints excluded: chain s residue 187 ASN Chi-restraints excluded: chain s residue 200 VAL Chi-restraints excluded: chain s residue 210 VAL Chi-restraints excluded: chain s residue 238 SER Chi-restraints excluded: chain s residue 289 THR Chi-restraints excluded: chain A residue 7 VAL Chi-restraints excluded: chain A residue 14 ILE Chi-restraints excluded: chain A residue 29 LEU Chi-restraints excluded: chain A residue 32 VAL Chi-restraints excluded: chain A residue 54 ASP Chi-restraints excluded: chain A residue 161 SER Chi-restraints excluded: chain A residue 257 THR Chi-restraints excluded: chain A residue 276 SER Chi-restraints excluded: chain A residue 294 ILE Chi-restraints excluded: chain A residue 302 VAL Chi-restraints excluded: chain A residue 353 VAL Chi-restraints excluded: chain A residue 362 VAL Chi-restraints excluded: chain G residue 7 LEU Chi-restraints excluded: chain G residue 17 VAL Chi-restraints excluded: chain G residue 25 SER Chi-restraints excluded: chain G residue 82 ASN Chi-restraints excluded: chain G residue 106 LEU Chi-restraints excluded: chain G residue 109 GLU Chi-restraints excluded: chain G residue 114 ASP Chi-restraints excluded: chain G residue 130 SER Chi-restraints excluded: chain G residue 147 VAL Chi-restraints excluded: chain B residue 7 VAL Chi-restraints excluded: chain B residue 14 ILE Chi-restraints excluded: chain B residue 21 LEU Chi-restraints excluded: chain B residue 32 VAL Chi-restraints excluded: chain B residue 48 LEU Chi-restraints excluded: chain B residue 49 LEU Chi-restraints excluded: chain B residue 50 THR Chi-restraints excluded: chain B residue 96 SER Chi-restraints excluded: chain B residue 192 THR Chi-restraints excluded: chain B residue 229 VAL Chi-restraints excluded: chain B residue 259 ILE Chi-restraints excluded: chain B residue 276 SER Chi-restraints excluded: chain B residue 302 VAL Chi-restraints excluded: chain B residue 362 VAL Chi-restraints excluded: chain B residue 372 VAL Chi-restraints excluded: chain B residue 375 THR Chi-restraints excluded: chain B residue 383 LEU Chi-restraints excluded: chain E residue 7 VAL Chi-restraints excluded: chain E residue 14 ILE Chi-restraints excluded: chain E residue 32 VAL Chi-restraints excluded: chain E residue 79 VAL Chi-restraints excluded: chain E residue 227 LYS Chi-restraints excluded: chain E residue 276 SER Chi-restraints excluded: chain E residue 302 VAL Chi-restraints excluded: chain E residue 353 VAL Chi-restraints excluded: chain E residue 362 VAL Chi-restraints excluded: chain E residue 375 THR Chi-restraints excluded: chain F residue 7 VAL Chi-restraints excluded: chain F residue 14 ILE Chi-restraints excluded: chain F residue 21 LEU Chi-restraints excluded: chain F residue 32 VAL Chi-restraints excluded: chain F residue 48 LEU Chi-restraints excluded: chain F residue 54 ASP Chi-restraints excluded: chain F residue 65 ILE Chi-restraints excluded: chain F residue 79 VAL Chi-restraints excluded: chain F residue 96 SER Chi-restraints excluded: chain F residue 161 SER Chi-restraints excluded: chain F residue 162 THR Chi-restraints excluded: chain F residue 257 THR Chi-restraints excluded: chain F residue 259 ILE Chi-restraints excluded: chain F residue 294 ILE Chi-restraints excluded: chain F residue 302 VAL Chi-restraints excluded: chain F residue 314 VAL Chi-restraints excluded: chain F residue 341 ASP Chi-restraints excluded: chain F residue 353 VAL Chi-restraints excluded: chain F residue 362 VAL Chi-restraints excluded: chain F residue 374 VAL Chi-restraints excluded: chain C residue 7 VAL Chi-restraints excluded: chain C residue 10 THR Chi-restraints excluded: chain C residue 14 ILE Chi-restraints excluded: chain C residue 21 LEU Chi-restraints excluded: chain C residue 32 VAL Chi-restraints excluded: chain C residue 48 LEU Chi-restraints excluded: chain C residue 50 THR Chi-restraints excluded: chain C residue 54 ASP Chi-restraints excluded: chain C residue 79 VAL Chi-restraints excluded: chain C residue 96 SER Chi-restraints excluded: chain C residue 107 GLU Chi-restraints excluded: chain C residue 161 SER Chi-restraints excluded: chain C residue 192 THR Chi-restraints excluded: chain C residue 294 ILE Chi-restraints excluded: chain C residue 302 VAL Chi-restraints excluded: chain C residue 314 VAL Chi-restraints excluded: chain C residue 353 VAL Chi-restraints excluded: chain C residue 372 VAL Chi-restraints excluded: chain C residue 374 VAL Chi-restraints excluded: chain C residue 375 THR Chi-restraints excluded: chain D residue 7 VAL Chi-restraints excluded: chain D residue 14 ILE Chi-restraints excluded: chain D residue 32 VAL Chi-restraints excluded: chain D residue 54 ASP Chi-restraints excluded: chain D residue 79 VAL Chi-restraints excluded: chain D residue 96 SER Chi-restraints excluded: chain D residue 161 SER Chi-restraints excluded: chain D residue 222 SER Chi-restraints excluded: chain D residue 227 LYS Chi-restraints excluded: chain D residue 229 VAL Chi-restraints excluded: chain D residue 257 THR Chi-restraints excluded: chain D residue 259 ILE Chi-restraints excluded: chain D residue 276 SER Chi-restraints excluded: chain D residue 294 ILE Chi-restraints excluded: chain D residue 302 VAL Chi-restraints excluded: chain D residue 353 VAL Chi-restraints excluded: chain D residue 362 VAL Chi-restraints excluded: chain D residue 374 VAL Chi-restraints excluded: chain H residue 7 LEU Chi-restraints excluded: chain H residue 25 SER Chi-restraints excluded: chain H residue 78 GLN Chi-restraints excluded: chain H residue 82 ASN Chi-restraints excluded: chain H residue 106 LEU Chi-restraints excluded: chain H residue 109 GLU Chi-restraints excluded: chain H residue 114 ASP Chi-restraints excluded: chain H residue 147 VAL Chi-restraints excluded: chain K residue 7 LEU Chi-restraints excluded: chain K residue 25 SER Chi-restraints excluded: chain K residue 75 LEU Chi-restraints excluded: chain K residue 82 ASN Chi-restraints excluded: chain K residue 109 GLU Chi-restraints excluded: chain K residue 147 VAL Chi-restraints excluded: chain L residue 25 SER Chi-restraints excluded: chain L residue 36 GLU Chi-restraints excluded: chain L residue 47 VAL Chi-restraints excluded: chain L residue 82 ASN Chi-restraints excluded: chain L residue 106 LEU Chi-restraints excluded: chain L residue 109 GLU Chi-restraints excluded: chain L residue 130 SER Chi-restraints excluded: chain L residue 147 VAL Chi-restraints excluded: chain I residue 7 LEU Chi-restraints excluded: chain I residue 25 SER Chi-restraints excluded: chain I residue 47 VAL Chi-restraints excluded: chain I residue 78 GLN Chi-restraints excluded: chain I residue 82 ASN Chi-restraints excluded: chain I residue 106 LEU Chi-restraints excluded: chain I residue 109 GLU Chi-restraints excluded: chain I residue 147 VAL Chi-restraints excluded: chain J residue 17 VAL Chi-restraints excluded: chain J residue 18 SER Chi-restraints excluded: chain J residue 25 SER Chi-restraints excluded: chain J residue 82 ASN Chi-restraints excluded: chain J residue 106 LEU Chi-restraints excluded: chain J residue 109 GLU Chi-restraints excluded: chain J residue 114 ASP Chi-restraints excluded: chain J residue 130 SER Chi-restraints excluded: chain J residue 147 VAL Chi-restraints excluded: chain t residue 44 SER Chi-restraints excluded: chain t residue 166 LEU Chi-restraints excluded: chain t residue 200 VAL Chi-restraints excluded: chain t residue 238 SER Chi-restraints excluded: chain t residue 257 HIS Chi-restraints excluded: chain t residue 289 THR Chi-restraints excluded: chain w residue 44 SER Chi-restraints excluded: chain w residue 166 LEU Chi-restraints excluded: chain w residue 200 VAL Chi-restraints excluded: chain w residue 226 ARG Chi-restraints excluded: chain w residue 238 SER Chi-restraints excluded: chain w residue 246 ASP Chi-restraints excluded: chain w residue 257 HIS Chi-restraints excluded: chain w residue 289 THR Chi-restraints excluded: chain x residue 39 THR Chi-restraints excluded: chain x residue 44 SER Chi-restraints excluded: chain x residue 47 VAL Chi-restraints excluded: chain x residue 97 ARG Chi-restraints excluded: chain x residue 163 ILE Chi-restraints excluded: chain x residue 238 SER Chi-restraints excluded: chain x residue 261 VAL Chi-restraints excluded: chain x residue 283 CYS Chi-restraints excluded: chain x residue 289 THR Chi-restraints excluded: chain u residue 3 ILE Chi-restraints excluded: chain u residue 39 THR Chi-restraints excluded: chain u residue 44 SER Chi-restraints excluded: chain u residue 47 VAL Chi-restraints excluded: chain u residue 97 ARG Chi-restraints excluded: chain u residue 163 ILE Chi-restraints excluded: chain u residue 238 SER Chi-restraints excluded: chain u residue 261 VAL Chi-restraints excluded: chain u residue 279 GLN Chi-restraints excluded: chain u residue 283 CYS Chi-restraints excluded: chain u residue 289 THR Chi-restraints excluded: chain v residue 3 ILE Chi-restraints excluded: chain v residue 13 VAL Chi-restraints excluded: chain v residue 44 SER Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain v residue 74 LEU Chi-restraints excluded: chain v residue 117 LEU Chi-restraints excluded: chain v residue 187 ASN Chi-restraints excluded: chain v residue 200 VAL Chi-restraints excluded: chain v residue 238 SER Chi-restraints excluded: chain v residue 289 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1338 random chunks: chunk 843 optimal weight: 2.9990 chunk 1130 optimal weight: 3.9990 chunk 325 optimal weight: 30.0000 chunk 978 optimal weight: 0.5980 chunk 156 optimal weight: 3.9990 chunk 294 optimal weight: 7.9990 chunk 1063 optimal weight: 3.9990 chunk 444 optimal weight: 0.8980 chunk 1091 optimal weight: 10.0000 chunk 134 optimal weight: 1.9990 chunk 195 optimal weight: 9.9990 overall best weight: 2.0986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: m 90 ASN M 77 GLN M 160 ASN ** 0 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 48 ASN p 90 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 9 ASN ** 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** ** X 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 5 GLN ** U 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 148 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** Q 369 ASN R 160 ASN O 160 ASN P 77 GLN P 350 GLN g 150 GLN l 150 GLN ** l 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 48 ASN ** k 172 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 174 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 48 ASN ** i 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 124 GLN E 124 GLN F 298 HIS ** H 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 78 GLN ** K 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 37 GLN ** L 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 37 GLN I 78 GLN I 164 ASN J 9 ASN ** J 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3564 r_free = 0.3564 target = 0.149175 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3126 r_free = 0.3126 target = 0.114385 restraints weight = 136549.213| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3104 r_free = 0.3104 target = 0.113078 restraints weight = 170806.815| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3117 r_free = 0.3117 target = 0.114143 restraints weight = 148901.998| |-----------------------------------------------------------------------------| r_work (final): 0.3108 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8165 moved from start: 0.4781 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.057 105258 Z= 0.222 Angle : 0.656 12.725 143088 Z= 0.335 Chirality : 0.045 0.334 16296 Planarity : 0.005 0.074 18954 Dihedral : 5.522 30.071 14860 Min Nonbonded Distance : 2.100 Molprobity Statistics. All-atom Clashscore : 12.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.50 % Favored : 91.50 % Rotamer: Outliers : 4.48 % Allowed : 20.14 % Favored : 75.38 % 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: -1.89 (0.07), residues: 13488 helix: -0.04 (0.08), residues: 4266 sheet: -1.86 (0.10), residues: 2418 loop : -1.81 (0.08), residues: 6804 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP E 267 HIS 0.004 0.001 HIS 0 144 PHE 0.024 0.002 PHE Q 4 TYR 0.023 0.001 TYR l 283 ARG 0.011 0.000 ARG n 197 =============================================================================== Job complete usr+sys time: 48594.55 seconds wall clock time: 838 minutes 2.60 seconds (50282.60 seconds total)