Starting phenix.real_space_refine on Sun Mar 10 19:50:48 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6u5f_20644/03_2024/6u5f_20644.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6u5f_20644/03_2024/6u5f_20644.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6u5f_20644/03_2024/6u5f_20644.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6u5f_20644/03_2024/6u5f_20644.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6u5f_20644/03_2024/6u5f_20644.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6u5f_20644/03_2024/6u5f_20644.pdb" } resolution = 3.8 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.000 sd= 0.010 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 330 5.16 5 C 67902 2.51 5 N 18648 2.21 5 O 20670 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ARG 92": "NH1" <-> "NH2" Residue "A ARG 107": "NH1" <-> "NH2" Residue "G ARG 108": "NH1" <-> "NH2" Residue "G PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 108": "NH1" <-> "NH2" Residue "H PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 108": "NH1" <-> "NH2" Residue "I PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 108": "NH1" <-> "NH2" Residue "J PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 108": "NH1" <-> "NH2" Residue "K PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 108": "NH1" <-> "NH2" Residue "L PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 92": "NH1" <-> "NH2" Residue "B ARG 107": "NH1" <-> "NH2" Residue "C ARG 92": "NH1" <-> "NH2" Residue "C ARG 107": "NH1" <-> "NH2" Residue "D ARG 92": "NH1" <-> "NH2" Residue "D ARG 107": "NH1" <-> "NH2" Residue "E ARG 92": "NH1" <-> "NH2" Residue "E ARG 107": "NH1" <-> "NH2" Residue "F ARG 92": "NH1" <-> "NH2" Residue "F ARG 107": "NH1" <-> "NH2" Residue "m PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 334": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 334": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 334": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 334": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 334": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 334": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.23s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 107550 Number of models: 1 Model: "" Number of chains: 54 Chain: "A" Number of atoms: 1306 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1306 Classifications: {'peptide': 167} Link IDs: {'PTRANS': 16, 'TRANS': 150} Chain: "G" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "M" 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: "H" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "I" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "J" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "K" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "L" Number of atoms: 2884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 383, 2884 Classifications: {'peptide': 383} Link IDs: {'PTRANS': 16, 'TRANS': 366} Chain: "N" 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: "O" 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: "P" 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: "Q" 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: "R" 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: 1306 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1306 Classifications: {'peptide': 167} Link IDs: {'PTRANS': 16, 'TRANS': 150} Chain: "C" Number of atoms: 1306 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1306 Classifications: {'peptide': 167} Link IDs: {'PTRANS': 16, 'TRANS': 150} Chain: "D" Number of atoms: 1306 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1306 Classifications: {'peptide': 167} Link IDs: {'PTRANS': 16, 'TRANS': 150} Chain: "E" Number of atoms: 1306 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1306 Classifications: {'peptide': 167} Link IDs: {'PTRANS': 16, 'TRANS': 150} Chain: "F" Number of atoms: 1306 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1306 Classifications: {'peptide': 167} Link IDs: {'PTRANS': 16, 'TRANS': 150} Chain: "S" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "a" Number of atoms: 1263 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1263 Classifications: {'peptide': 167} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 159} Chain: "0" Number of atoms: 1263 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1263 Classifications: {'peptide': 167} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 159} Chain: "e" Number of atoms: 1263 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1263 Classifications: {'peptide': 167} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 159} Chain: "d" Number of atoms: 1263 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1263 Classifications: {'peptide': 167} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 159} Chain: "m" Number of atoms: 1263 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1263 Classifications: {'peptide': 167} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 159} Chain: "b" Number of atoms: 1263 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1263 Classifications: {'peptide': 167} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 159} Chain: "n" Number of atoms: 1263 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1263 Classifications: {'peptide': 167} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 159} Chain: "1" Number of atoms: 1263 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1263 Classifications: {'peptide': 167} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 159} Chain: "c" Number of atoms: 1263 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1263 Classifications: {'peptide': 167} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 159} Chain: "o" Number of atoms: 1263 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1263 Classifications: {'peptide': 167} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 159} Chain: "2" Number of atoms: 1263 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1263 Classifications: {'peptide': 167} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 159} Chain: "p" Number of atoms: 1263 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1263 Classifications: {'peptide': 167} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 159} Chain: "3" Number of atoms: 1263 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1263 Classifications: {'peptide': 167} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 159} Chain: "q" Number of atoms: 1263 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1263 Classifications: {'peptide': 167} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 159} Chain: "4" Number of atoms: 1263 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1263 Classifications: {'peptide': 167} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 159} Chain: "f" Number of atoms: 1263 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1263 Classifications: {'peptide': 167} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 159} Chain: "r" Number of atoms: 1263 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1263 Classifications: {'peptide': 167} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 159} Chain: "5" Number of atoms: 1263 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1263 Classifications: {'peptide': 167} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 159} Chain: "g" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "s" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "T" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "h" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "t" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "U" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "i" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "u" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "V" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "j" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "v" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "W" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "k" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "w" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "X" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "l" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "x" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Time building chain proxies: 39.96, per 1000 atoms: 0.37 Number of scatterers: 107550 At special positions: 0 Unit cell: (194.667, 192.585, 257.127, 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 330 16.00 O 20670 8.00 N 18648 7.00 C 67902 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: 27.97 Conformation dependent library (CDL) restraints added in 14.8 seconds 28248 Ramachandran restraints generated. 14124 Oldfield, 0 Emsley, 14124 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 26016 Finding SS restraints... Secondary structure from input PDB file: 384 helices and 180 sheets defined 25.8% alpha, 27.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 9.88 Creating SS restraints... Processing helix chain 'A' and resid 7 through 23 removed outlier: 3.548A pdb=" N ALA A 14 " --> pdb=" O ALA A 10 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N GLU A 21 " --> pdb=" O GLN A 17 " (cutoff:3.500A) Processing helix chain 'A' and resid 76 through 91 removed outlier: 3.704A pdb=" N ILE A 83 " --> pdb=" O GLN A 79 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N THR A 90 " --> pdb=" O GLY A 86 " (cutoff:3.500A) Processing helix chain 'G' and resid 53 through 58 Processing helix chain 'G' and resid 64 through 74 removed outlier: 3.558A pdb=" N ALA G 68 " --> pdb=" O SER G 64 " (cutoff:3.500A) Processing helix chain 'G' and resid 92 through 100 removed outlier: 3.517A pdb=" N VAL G 98 " --> pdb=" O GLN G 94 " (cutoff:3.500A) Processing helix chain 'G' and resid 110 through 118 removed outlier: 3.861A pdb=" N LYS G 118 " --> pdb=" O LEU G 115 " (cutoff:3.500A) Processing helix chain 'G' and resid 132 through 135 Processing helix chain 'G' and resid 136 through 148 removed outlier: 3.710A pdb=" N ALA G 142 " --> pdb=" O ALA G 138 " (cutoff:3.500A) Processing helix chain 'G' and resid 163 through 168 Processing helix chain 'G' and resid 169 through 173 removed outlier: 4.013A pdb=" N ASN G 172 " --> pdb=" O TYR G 169 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N PHE G 173 " --> pdb=" O ALA G 170 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 169 through 173' Processing helix chain 'G' and resid 202 through 214 removed outlier: 3.557A pdb=" N LEU G 207 " --> pdb=" O TYR G 203 " (cutoff:3.500A) Processing helix chain 'G' and resid 245 through 252 removed outlier: 3.520A pdb=" N ASN G 252 " --> pdb=" O ASN G 248 " (cutoff:3.500A) Processing helix chain 'G' and resid 275 through 279 removed outlier: 3.822A pdb=" N ALA G 279 " --> pdb=" O SER G 276 " (cutoff:3.500A) Processing helix chain 'G' and resid 280 through 300 removed outlier: 3.553A pdb=" N VAL G 284 " --> pdb=" O PHE G 280 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N THR G 286 " --> pdb=" O THR G 282 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N ASP G 292 " --> pdb=" O ASP G 288 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N LEU G 295 " --> pdb=" O MET G 291 " (cutoff:3.500A) Processing helix chain 'G' and resid 309 through 328 removed outlier: 3.787A pdb=" N PHE G 321 " --> pdb=" O GLY G 317 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N ASP G 324 " --> pdb=" O ALA G 320 " (cutoff:3.500A) Processing helix chain 'G' and resid 344 through 351 Processing helix chain 'G' and resid 378 through 384 removed outlier: 3.793A pdb=" N VAL G 382 " --> pdb=" O TRP G 378 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N LEU G 383 " --> pdb=" O LEU G 379 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N ASP G 384 " --> pdb=" O THR G 380 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 378 through 384' Processing helix chain 'M' and resid 69 through 73 removed outlier: 3.594A pdb=" N PHE M 72 " --> pdb=" O ALA M 69 " (cutoff:3.500A) Processing helix chain 'M' and resid 159 through 167 removed outlier: 3.668A pdb=" N ASN M 164 " --> pdb=" O ALA M 160 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ASP M 165 " --> pdb=" O GLY M 161 " (cutoff:3.500A) Processing helix chain 'H' and resid 53 through 58 Processing helix chain 'H' and resid 64 through 74 removed outlier: 3.559A pdb=" N ALA H 68 " --> pdb=" O SER H 64 " (cutoff:3.500A) Processing helix chain 'H' and resid 92 through 100 removed outlier: 3.516A pdb=" N VAL H 98 " --> pdb=" O GLN H 94 " (cutoff:3.500A) Processing helix chain 'H' and resid 110 through 118 removed outlier: 3.862A pdb=" N LYS H 118 " --> pdb=" O LEU H 115 " (cutoff:3.500A) Processing helix chain 'H' and resid 132 through 135 Processing helix chain 'H' and resid 136 through 148 removed outlier: 3.709A pdb=" N ALA H 142 " --> pdb=" O ALA H 138 " (cutoff:3.500A) Processing helix chain 'H' and resid 163 through 168 Processing helix chain 'H' and resid 169 through 173 removed outlier: 4.013A pdb=" N ASN H 172 " --> pdb=" O TYR H 169 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N PHE H 173 " --> pdb=" O ALA H 170 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 169 through 173' Processing helix chain 'H' and resid 202 through 214 removed outlier: 3.558A pdb=" N LEU H 207 " --> pdb=" O TYR H 203 " (cutoff:3.500A) Processing helix chain 'H' and resid 245 through 252 removed outlier: 3.519A pdb=" N ASN H 252 " --> pdb=" O ASN H 248 " (cutoff:3.500A) Processing helix chain 'H' and resid 275 through 279 removed outlier: 3.822A pdb=" N ALA H 279 " --> pdb=" O SER H 276 " (cutoff:3.500A) Processing helix chain 'H' and resid 280 through 300 removed outlier: 3.552A pdb=" N VAL H 284 " --> pdb=" O PHE H 280 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N THR H 286 " --> pdb=" O THR H 282 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N ASP H 292 " --> pdb=" O ASP H 288 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N LEU H 295 " --> pdb=" O MET H 291 " (cutoff:3.500A) Processing helix chain 'H' and resid 309 through 328 removed outlier: 3.786A pdb=" N PHE H 321 " --> pdb=" O GLY H 317 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ASP H 324 " --> pdb=" O ALA H 320 " (cutoff:3.500A) Processing helix chain 'H' and resid 344 through 351 Processing helix chain 'H' and resid 378 through 384 removed outlier: 3.793A pdb=" N VAL H 382 " --> pdb=" O TRP H 378 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N LEU H 383 " --> pdb=" O LEU H 379 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N ASP H 384 " --> pdb=" O THR H 380 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 378 through 384' Processing helix chain 'I' and resid 53 through 58 Processing helix chain 'I' and resid 64 through 74 removed outlier: 3.560A pdb=" N ALA I 68 " --> pdb=" O SER I 64 " (cutoff:3.500A) Processing helix chain 'I' and resid 92 through 100 removed outlier: 3.517A pdb=" N VAL I 98 " --> pdb=" O GLN I 94 " (cutoff:3.500A) Processing helix chain 'I' and resid 110 through 118 removed outlier: 3.862A pdb=" N LYS I 118 " --> pdb=" O LEU I 115 " (cutoff:3.500A) Processing helix chain 'I' and resid 132 through 135 Processing helix chain 'I' and resid 136 through 148 removed outlier: 3.709A pdb=" N ALA I 142 " --> pdb=" O ALA I 138 " (cutoff:3.500A) Processing helix chain 'I' and resid 163 through 168 Processing helix chain 'I' and resid 169 through 173 removed outlier: 4.013A pdb=" N ASN I 172 " --> pdb=" O TYR I 169 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N PHE I 173 " --> pdb=" O ALA I 170 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 169 through 173' Processing helix chain 'I' and resid 202 through 214 removed outlier: 3.557A pdb=" N LEU I 207 " --> pdb=" O TYR I 203 " (cutoff:3.500A) Processing helix chain 'I' and resid 245 through 252 removed outlier: 3.520A pdb=" N ASN I 252 " --> pdb=" O ASN I 248 " (cutoff:3.500A) Processing helix chain 'I' and resid 275 through 279 removed outlier: 3.822A pdb=" N ALA I 279 " --> pdb=" O SER I 276 " (cutoff:3.500A) Processing helix chain 'I' and resid 280 through 300 removed outlier: 3.552A pdb=" N VAL I 284 " --> pdb=" O PHE I 280 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N THR I 286 " --> pdb=" O THR I 282 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N ASP I 292 " --> pdb=" O ASP I 288 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N LEU I 295 " --> pdb=" O MET I 291 " (cutoff:3.500A) Processing helix chain 'I' and resid 309 through 328 removed outlier: 3.786A pdb=" N PHE I 321 " --> pdb=" O GLY I 317 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ASP I 324 " --> pdb=" O ALA I 320 " (cutoff:3.500A) Processing helix chain 'I' and resid 344 through 351 Processing helix chain 'I' and resid 378 through 384 removed outlier: 3.794A pdb=" N VAL I 382 " --> pdb=" O TRP I 378 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N LEU I 383 " --> pdb=" O LEU I 379 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N ASP I 384 " --> pdb=" O THR I 380 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 378 through 384' Processing helix chain 'J' and resid 53 through 58 Processing helix chain 'J' and resid 64 through 74 removed outlier: 3.559A pdb=" N ALA J 68 " --> pdb=" O SER J 64 " (cutoff:3.500A) Processing helix chain 'J' and resid 92 through 100 removed outlier: 3.517A pdb=" N VAL J 98 " --> pdb=" O GLN J 94 " (cutoff:3.500A) Processing helix chain 'J' and resid 110 through 118 removed outlier: 3.862A pdb=" N LYS J 118 " --> pdb=" O LEU J 115 " (cutoff:3.500A) Processing helix chain 'J' and resid 132 through 135 Processing helix chain 'J' and resid 136 through 148 removed outlier: 3.710A pdb=" N ALA J 142 " --> pdb=" O ALA J 138 " (cutoff:3.500A) Processing helix chain 'J' and resid 163 through 168 Processing helix chain 'J' and resid 169 through 173 removed outlier: 4.013A pdb=" N ASN J 172 " --> pdb=" O TYR J 169 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N PHE J 173 " --> pdb=" O ALA J 170 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 169 through 173' Processing helix chain 'J' and resid 202 through 214 removed outlier: 3.557A pdb=" N LEU J 207 " --> pdb=" O TYR J 203 " (cutoff:3.500A) Processing helix chain 'J' and resid 245 through 252 removed outlier: 3.520A pdb=" N ASN J 252 " --> pdb=" O ASN J 248 " (cutoff:3.500A) Processing helix chain 'J' and resid 275 through 279 removed outlier: 3.823A pdb=" N ALA J 279 " --> pdb=" O SER J 276 " (cutoff:3.500A) Processing helix chain 'J' and resid 280 through 300 removed outlier: 3.551A pdb=" N VAL J 284 " --> pdb=" O PHE J 280 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N THR J 286 " --> pdb=" O THR J 282 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N ASP J 292 " --> pdb=" O ASP J 288 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N LEU J 295 " --> pdb=" O MET J 291 " (cutoff:3.500A) Processing helix chain 'J' and resid 309 through 328 removed outlier: 3.787A pdb=" N PHE J 321 " --> pdb=" O GLY J 317 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N ASP J 324 " --> pdb=" O ALA J 320 " (cutoff:3.500A) Processing helix chain 'J' and resid 344 through 351 Processing helix chain 'J' and resid 378 through 384 removed outlier: 3.793A pdb=" N VAL J 382 " --> pdb=" O TRP J 378 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N LEU J 383 " --> pdb=" O LEU J 379 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N ASP J 384 " --> pdb=" O THR J 380 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 378 through 384' Processing helix chain 'K' and resid 53 through 58 Processing helix chain 'K' and resid 64 through 74 removed outlier: 3.560A pdb=" N ALA K 68 " --> pdb=" O SER K 64 " (cutoff:3.500A) Processing helix chain 'K' and resid 92 through 100 removed outlier: 3.516A pdb=" N VAL K 98 " --> pdb=" O GLN K 94 " (cutoff:3.500A) Processing helix chain 'K' and resid 110 through 118 removed outlier: 3.861A pdb=" N LYS K 118 " --> pdb=" O LEU K 115 " (cutoff:3.500A) Processing helix chain 'K' and resid 132 through 135 Processing helix chain 'K' and resid 136 through 148 removed outlier: 3.710A pdb=" N ALA K 142 " --> pdb=" O ALA K 138 " (cutoff:3.500A) Processing helix chain 'K' and resid 163 through 168 Processing helix chain 'K' and resid 169 through 173 removed outlier: 4.013A pdb=" N ASN K 172 " --> pdb=" O TYR K 169 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N PHE K 173 " --> pdb=" O ALA K 170 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 169 through 173' Processing helix chain 'K' and resid 202 through 214 removed outlier: 3.558A pdb=" N LEU K 207 " --> pdb=" O TYR K 203 " (cutoff:3.500A) Processing helix chain 'K' and resid 245 through 252 removed outlier: 3.520A pdb=" N ASN K 252 " --> pdb=" O ASN K 248 " (cutoff:3.500A) Processing helix chain 'K' and resid 275 through 279 removed outlier: 3.822A pdb=" N ALA K 279 " --> pdb=" O SER K 276 " (cutoff:3.500A) Processing helix chain 'K' and resid 280 through 300 removed outlier: 3.552A pdb=" N VAL K 284 " --> pdb=" O PHE K 280 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N THR K 286 " --> pdb=" O THR K 282 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N ASP K 292 " --> pdb=" O ASP K 288 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N LEU K 295 " --> pdb=" O MET K 291 " (cutoff:3.500A) Processing helix chain 'K' and resid 309 through 328 removed outlier: 3.786A pdb=" N PHE K 321 " --> pdb=" O GLY K 317 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ASP K 324 " --> pdb=" O ALA K 320 " (cutoff:3.500A) Processing helix chain 'K' and resid 344 through 351 Processing helix chain 'K' and resid 378 through 384 removed outlier: 3.794A pdb=" N VAL K 382 " --> pdb=" O TRP K 378 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N LEU K 383 " --> pdb=" O LEU K 379 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N ASP K 384 " --> pdb=" O THR K 380 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 378 through 384' Processing helix chain 'L' and resid 53 through 58 Processing helix chain 'L' and resid 64 through 74 removed outlier: 3.559A pdb=" N ALA L 68 " --> pdb=" O SER L 64 " (cutoff:3.500A) Processing helix chain 'L' and resid 92 through 100 removed outlier: 3.517A pdb=" N VAL L 98 " --> pdb=" O GLN L 94 " (cutoff:3.500A) Processing helix chain 'L' and resid 110 through 118 removed outlier: 3.862A pdb=" N LYS L 118 " --> pdb=" O LEU L 115 " (cutoff:3.500A) Processing helix chain 'L' and resid 132 through 135 Processing helix chain 'L' and resid 136 through 148 removed outlier: 3.710A pdb=" N ALA L 142 " --> pdb=" O ALA L 138 " (cutoff:3.500A) Processing helix chain 'L' and resid 163 through 168 Processing helix chain 'L' and resid 169 through 173 removed outlier: 4.013A pdb=" N ASN L 172 " --> pdb=" O TYR L 169 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N PHE L 173 " --> pdb=" O ALA L 170 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 169 through 173' Processing helix chain 'L' and resid 202 through 214 removed outlier: 3.558A pdb=" N LEU L 207 " --> pdb=" O TYR L 203 " (cutoff:3.500A) Processing helix chain 'L' and resid 245 through 252 removed outlier: 3.520A pdb=" N ASN L 252 " --> pdb=" O ASN L 248 " (cutoff:3.500A) Processing helix chain 'L' and resid 275 through 279 removed outlier: 3.822A pdb=" N ALA L 279 " --> pdb=" O SER L 276 " (cutoff:3.500A) Processing helix chain 'L' and resid 280 through 300 removed outlier: 3.551A pdb=" N VAL L 284 " --> pdb=" O PHE L 280 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N THR L 286 " --> pdb=" O THR L 282 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N ASP L 292 " --> pdb=" O ASP L 288 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N LEU L 295 " --> pdb=" O MET L 291 " (cutoff:3.500A) Processing helix chain 'L' and resid 309 through 328 removed outlier: 3.786A pdb=" N PHE L 321 " --> pdb=" O GLY L 317 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ASP L 324 " --> pdb=" O ALA L 320 " (cutoff:3.500A) Processing helix chain 'L' and resid 344 through 351 Processing helix chain 'L' and resid 378 through 384 removed outlier: 3.793A pdb=" N VAL L 382 " --> pdb=" O TRP L 378 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N LEU L 383 " --> pdb=" O LEU L 379 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N ASP L 384 " --> pdb=" O THR L 380 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 378 through 384' Processing helix chain 'N' and resid 69 through 73 removed outlier: 3.594A pdb=" N PHE N 72 " --> pdb=" O ALA N 69 " (cutoff:3.500A) Processing helix chain 'N' and resid 159 through 167 removed outlier: 3.668A pdb=" N ASN N 164 " --> pdb=" O ALA N 160 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ASP N 165 " --> pdb=" O GLY N 161 " (cutoff:3.500A) Processing helix chain 'O' and resid 69 through 73 removed outlier: 3.595A pdb=" N PHE O 72 " --> pdb=" O ALA O 69 " (cutoff:3.500A) Processing helix chain 'O' and resid 159 through 167 removed outlier: 3.668A pdb=" N ASN O 164 " --> pdb=" O ALA O 160 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ASP O 165 " --> pdb=" O GLY O 161 " (cutoff:3.500A) Processing helix chain 'P' and resid 69 through 73 removed outlier: 3.594A pdb=" N PHE P 72 " --> pdb=" O ALA P 69 " (cutoff:3.500A) Processing helix chain 'P' and resid 159 through 167 removed outlier: 3.667A pdb=" N ASN P 164 " --> pdb=" O ALA P 160 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ASP P 165 " --> pdb=" O GLY P 161 " (cutoff:3.500A) Processing helix chain 'Q' and resid 69 through 73 removed outlier: 3.594A pdb=" N PHE Q 72 " --> pdb=" O ALA Q 69 " (cutoff:3.500A) Processing helix chain 'Q' and resid 159 through 167 removed outlier: 3.668A pdb=" N ASN Q 164 " --> pdb=" O ALA Q 160 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ASP Q 165 " --> pdb=" O GLY Q 161 " (cutoff:3.500A) Processing helix chain 'R' and resid 69 through 73 removed outlier: 3.594A pdb=" N PHE R 72 " --> pdb=" O ALA R 69 " (cutoff:3.500A) Processing helix chain 'R' and resid 159 through 167 removed outlier: 3.667A pdb=" N ASN R 164 " --> pdb=" O ALA R 160 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ASP R 165 " --> pdb=" O GLY R 161 " (cutoff:3.500A) Processing helix chain 'B' and resid 7 through 23 removed outlier: 3.546A pdb=" N ALA B 14 " --> pdb=" O ALA B 10 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N GLU B 21 " --> pdb=" O GLN B 17 " (cutoff:3.500A) Processing helix chain 'B' and resid 76 through 91 removed outlier: 3.704A pdb=" N ILE B 83 " --> pdb=" O GLN B 79 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N THR B 90 " --> pdb=" O GLY B 86 " (cutoff:3.500A) Processing helix chain 'C' and resid 7 through 23 removed outlier: 3.547A pdb=" N ALA C 14 " --> pdb=" O ALA C 10 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N GLU C 21 " --> pdb=" O GLN C 17 " (cutoff:3.500A) Processing helix chain 'C' and resid 76 through 91 removed outlier: 3.703A pdb=" N ILE C 83 " --> pdb=" O GLN C 79 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N THR C 90 " --> pdb=" O GLY C 86 " (cutoff:3.500A) Processing helix chain 'D' and resid 7 through 23 removed outlier: 3.548A pdb=" N ALA D 14 " --> pdb=" O ALA D 10 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N GLU D 21 " --> pdb=" O GLN D 17 " (cutoff:3.500A) Processing helix chain 'D' and resid 76 through 91 removed outlier: 3.704A pdb=" N ILE D 83 " --> pdb=" O GLN D 79 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N THR D 90 " --> pdb=" O GLY D 86 " (cutoff:3.500A) Processing helix chain 'E' and resid 7 through 23 removed outlier: 3.547A pdb=" N ALA E 14 " --> pdb=" O ALA E 10 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N GLU E 21 " --> pdb=" O GLN E 17 " (cutoff:3.500A) Processing helix chain 'E' and resid 76 through 91 removed outlier: 3.704A pdb=" N ILE E 83 " --> pdb=" O GLN E 79 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N THR E 90 " --> pdb=" O GLY E 86 " (cutoff:3.500A) Processing helix chain 'F' and resid 7 through 23 removed outlier: 3.548A pdb=" N ALA F 14 " --> pdb=" O ALA F 10 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N GLU F 21 " --> pdb=" O GLN F 17 " (cutoff:3.500A) Processing helix chain 'F' and resid 76 through 91 removed outlier: 3.703A pdb=" N ILE F 83 " --> pdb=" O GLN F 79 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N THR F 90 " --> pdb=" O GLY F 86 " (cutoff:3.500A) Processing helix chain 'S' and resid 51 through 59 removed outlier: 3.618A pdb=" N PHE S 59 " --> pdb=" O ALA S 55 " (cutoff:3.500A) Processing helix chain 'S' and resid 63 through 73 removed outlier: 3.804A pdb=" N ALA S 71 " --> pdb=" O LEU S 67 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N ILE S 72 " --> pdb=" O ALA S 68 " (cutoff:3.500A) Processing helix chain 'S' and resid 90 through 100 Processing helix chain 'S' and resid 109 through 115 removed outlier: 3.621A pdb=" N GLN S 112 " --> pdb=" O THR S 109 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LEU S 115 " --> pdb=" O GLN S 112 " (cutoff:3.500A) Processing helix chain 'S' and resid 136 through 151 removed outlier: 3.501A pdb=" N ALA S 142 " --> pdb=" O ALA S 138 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASP S 144 " --> pdb=" O ALA S 140 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N LYS S 149 " --> pdb=" O GLY S 145 " (cutoff:3.500A) Processing helix chain 'S' and resid 162 through 170 removed outlier: 3.927A pdb=" N ALA S 166 " --> pdb=" O THR S 162 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N VAL S 167 " --> pdb=" O ASP S 163 " (cutoff:3.500A) Processing helix chain 'S' and resid 201 through 214 removed outlier: 3.885A pdb=" N ALA S 209 " --> pdb=" O ALA S 205 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ALA S 213 " --> pdb=" O ALA S 209 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLU S 214 " --> pdb=" O TRP S 210 " (cutoff:3.500A) Processing helix chain 'S' and resid 245 through 252 Processing helix chain 'S' and resid 284 through 290 Processing helix chain 'S' and resid 309 through 316 removed outlier: 3.827A pdb=" N VAL S 314 " --> pdb=" O TYR S 310 " (cutoff:3.500A) Processing helix chain 'S' and resid 317 through 328 removed outlier: 4.643A pdb=" N ASP S 324 " --> pdb=" O ALA S 320 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N LEU S 325 " --> pdb=" O PHE S 321 " (cutoff:3.500A) Processing helix chain 'S' and resid 344 through 350 removed outlier: 3.747A pdb=" N GLN S 350 " --> pdb=" O SER S 346 " (cutoff:3.500A) Processing helix chain 'a' and resid 66 through 71 Processing helix chain '0' and resid 66 through 71 Processing helix chain '0' and resid 159 through 163 removed outlier: 3.624A pdb=" N ARG 0 163 " --> pdb=" O ALA 0 160 " (cutoff:3.500A) Processing helix chain 'e' and resid 66 through 71 Processing helix chain 'd' and resid 66 through 71 Processing helix chain 'm' and resid 66 through 71 Processing helix chain 'm' and resid 159 through 163 removed outlier: 3.644A pdb=" N ARG m 163 " --> pdb=" O ALA m 160 " (cutoff:3.500A) Processing helix chain 'b' and resid 66 through 71 Processing helix chain 'n' and resid 66 through 71 Processing helix chain 'n' and resid 159 through 163 removed outlier: 3.644A pdb=" N ARG n 163 " --> pdb=" O ALA n 160 " (cutoff:3.500A) Processing helix chain '1' and resid 66 through 71 Processing helix chain '1' and resid 159 through 163 removed outlier: 3.625A pdb=" N ARG 1 163 " --> pdb=" O ALA 1 160 " (cutoff:3.500A) Processing helix chain 'c' and resid 66 through 71 Processing helix chain 'o' and resid 66 through 71 Processing helix chain 'o' and resid 159 through 163 removed outlier: 3.643A pdb=" N ARG o 163 " --> pdb=" O ALA o 160 " (cutoff:3.500A) Processing helix chain '2' and resid 66 through 71 Processing helix chain '2' and resid 159 through 163 removed outlier: 3.624A pdb=" N ARG 2 163 " --> pdb=" O ALA 2 160 " (cutoff:3.500A) Processing helix chain 'p' and resid 66 through 71 Processing helix chain 'p' and resid 159 through 163 removed outlier: 3.644A pdb=" N ARG p 163 " --> pdb=" O ALA p 160 " (cutoff:3.500A) Processing helix chain '3' and resid 66 through 71 Processing helix chain '3' and resid 159 through 163 removed outlier: 3.624A pdb=" N ARG 3 163 " --> pdb=" O ALA 3 160 " (cutoff:3.500A) Processing helix chain 'q' and resid 66 through 71 Processing helix chain 'q' and resid 159 through 163 removed outlier: 3.644A pdb=" N ARG q 163 " --> pdb=" O ALA q 160 " (cutoff:3.500A) Processing helix chain '4' and resid 66 through 71 Processing helix chain '4' and resid 159 through 163 removed outlier: 3.624A pdb=" N ARG 4 163 " --> pdb=" O ALA 4 160 " (cutoff:3.500A) Processing helix chain 'f' and resid 66 through 71 Processing helix chain 'r' and resid 66 through 71 Processing helix chain 'r' and resid 159 through 163 removed outlier: 3.643A pdb=" N ARG r 163 " --> pdb=" O ALA r 160 " (cutoff:3.500A) Processing helix chain '5' and resid 66 through 71 Processing helix chain '5' and resid 159 through 163 removed outlier: 3.624A pdb=" N ARG 5 163 " --> pdb=" O ALA 5 160 " (cutoff:3.500A) Processing helix chain 'g' and resid 51 through 59 removed outlier: 3.674A pdb=" N ALA g 55 " --> pdb=" O SER g 51 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N PHE g 59 " --> pdb=" O ALA g 55 " (cutoff:3.500A) Processing helix chain 'g' and resid 63 through 73 removed outlier: 3.738A pdb=" N ALA g 71 " --> pdb=" O LEU g 67 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N ILE g 72 " --> pdb=" O ALA g 68 " (cutoff:3.500A) Processing helix chain 'g' and resid 90 through 100 removed outlier: 3.601A pdb=" N SER g 96 " --> pdb=" O GLU g 92 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ALA g 97 " --> pdb=" O ALA g 93 " (cutoff:3.500A) Processing helix chain 'g' and resid 109 through 118 removed outlier: 3.631A pdb=" N GLN g 112 " --> pdb=" O THR g 109 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N LEU g 115 " --> pdb=" O GLN g 112 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N LYS g 118 " --> pdb=" O LEU g 115 " (cutoff:3.500A) Processing helix chain 'g' and resid 136 through 151 removed outlier: 3.586A pdb=" N ALA g 140 " --> pdb=" O GLN g 136 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N ALA g 142 " --> pdb=" O ALA g 138 " (cutoff:3.500A) Processing helix chain 'g' and resid 162 through 170 removed outlier: 3.633A pdb=" N ALA g 166 " --> pdb=" O THR g 162 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N VAL g 167 " --> pdb=" O ASP g 163 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N ALA g 168 " --> pdb=" O GLU g 164 " (cutoff:3.500A) Processing helix chain 'g' and resid 171 through 173 No H-bonds generated for 'chain 'g' and resid 171 through 173' Processing helix chain 'g' and resid 201 through 214 removed outlier: 3.650A pdb=" N ALA g 209 " --> pdb=" O ALA g 205 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N ALA g 213 " --> pdb=" O ALA g 209 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N GLU g 214 " --> pdb=" O TRP g 210 " (cutoff:3.500A) Processing helix chain 'g' and resid 245 through 252 Processing helix chain 'g' and resid 282 through 291 removed outlier: 3.647A pdb=" N ASP g 288 " --> pdb=" O VAL g 284 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N MET g 291 " --> pdb=" O MET g 287 " (cutoff:3.500A) Processing helix chain 'g' and resid 299 through 303 removed outlier: 3.595A pdb=" N VAL g 302 " --> pdb=" O LYS g 299 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N ASP g 303 " --> pdb=" O TRP g 300 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 299 through 303' Processing helix chain 'g' and resid 309 through 316 removed outlier: 3.885A pdb=" N VAL g 314 " --> pdb=" O TYR g 310 " (cutoff:3.500A) Processing helix chain 'g' and resid 316 through 328 removed outlier: 3.623A pdb=" N ALA g 320 " --> pdb=" O GLU g 316 " (cutoff:3.500A) removed outlier: 4.311A pdb=" N ASP g 324 " --> pdb=" O ALA g 320 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N LEU g 325 " --> pdb=" O PHE g 321 " (cutoff:3.500A) Processing helix chain 'g' and resid 344 through 350 removed outlier: 4.027A pdb=" N GLN g 350 " --> pdb=" O SER g 346 " (cutoff:3.500A) Processing helix chain 's' and resid 51 through 58 Processing helix chain 's' and resid 63 through 76 removed outlier: 4.084A pdb=" N ALA s 71 " --> pdb=" O LEU s 67 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N ILE s 72 " --> pdb=" O ALA s 68 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N ARG s 75 " --> pdb=" O ALA s 71 " (cutoff:3.500A) Processing helix chain 's' and resid 90 through 100 removed outlier: 3.725A pdb=" N VAL s 98 " --> pdb=" O GLN s 94 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ILE s 99 " --> pdb=" O ALA s 95 " (cutoff:3.500A) Processing helix chain 's' and resid 109 through 118 removed outlier: 3.745A pdb=" N GLN s 112 " --> pdb=" O THR s 109 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N LEU s 115 " --> pdb=" O GLN s 112 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N LYS s 118 " --> pdb=" O LEU s 115 " (cutoff:3.500A) Processing helix chain 's' and resid 136 through 151 removed outlier: 3.701A pdb=" N ALA s 140 " --> pdb=" O GLN s 136 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N LEU s 146 " --> pdb=" O ALA s 142 " (cutoff:3.500A) removed outlier: 4.506A pdb=" N LYS s 149 " --> pdb=" O GLY s 145 " (cutoff:3.500A) Processing helix chain 's' and resid 162 through 168 removed outlier: 3.771A pdb=" N ALA s 166 " --> pdb=" O THR s 162 " (cutoff:3.500A) Processing helix chain 's' and resid 201 through 214 removed outlier: 3.618A pdb=" N ALA s 209 " --> pdb=" O ALA s 205 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N ALA s 213 " --> pdb=" O ALA s 209 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N GLU s 214 " --> pdb=" O TRP s 210 " (cutoff:3.500A) Processing helix chain 's' and resid 245 through 252 removed outlier: 3.554A pdb=" N ASN s 252 " --> pdb=" O ASN s 248 " (cutoff:3.500A) Processing helix chain 's' and resid 275 through 279 Processing helix chain 's' and resid 282 through 290 removed outlier: 3.842A pdb=" N ASP s 288 " --> pdb=" O VAL s 284 " (cutoff:3.500A) Processing helix chain 's' and resid 299 through 303 removed outlier: 3.602A pdb=" N VAL s 302 " --> pdb=" O LYS s 299 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ASP s 303 " --> pdb=" O TRP s 300 " (cutoff:3.500A) No H-bonds generated for 'chain 's' and resid 299 through 303' Processing helix chain 's' and resid 309 through 328 removed outlier: 3.819A pdb=" N VAL s 314 " --> pdb=" O TYR s 310 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N THR s 315 " --> pdb=" O VAL s 311 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N ALA s 320 " --> pdb=" O GLU s 316 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N ASP s 324 " --> pdb=" O ALA s 320 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N GLN s 328 " --> pdb=" O ASP s 324 " (cutoff:3.500A) Processing helix chain 's' and resid 344 through 350 removed outlier: 3.793A pdb=" N GLN s 350 " --> pdb=" O SER s 346 " (cutoff:3.500A) Processing helix chain 's' and resid 376 through 380 removed outlier: 3.719A pdb=" N LEU s 379 " --> pdb=" O ASP s 376 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N THR s 380 " --> pdb=" O GLN s 377 " (cutoff:3.500A) No H-bonds generated for 'chain 's' and resid 376 through 380' Processing helix chain 'T' and resid 51 through 59 removed outlier: 3.618A pdb=" N PHE T 59 " --> pdb=" O ALA T 55 " (cutoff:3.500A) Processing helix chain 'T' and resid 63 through 73 removed outlier: 3.803A pdb=" N ALA T 71 " --> pdb=" O LEU T 67 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ILE T 72 " --> pdb=" O ALA T 68 " (cutoff:3.500A) Processing helix chain 'T' and resid 90 through 100 Processing helix chain 'T' and resid 109 through 115 removed outlier: 3.621A pdb=" N GLN T 112 " --> pdb=" O THR T 109 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LEU T 115 " --> pdb=" O GLN T 112 " (cutoff:3.500A) Processing helix chain 'T' and resid 136 through 151 removed outlier: 3.502A pdb=" N ALA T 142 " --> pdb=" O ALA T 138 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ASP T 144 " --> pdb=" O ALA T 140 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N LYS T 149 " --> pdb=" O GLY T 145 " (cutoff:3.500A) Processing helix chain 'T' and resid 162 through 170 removed outlier: 3.928A pdb=" N ALA T 166 " --> pdb=" O THR T 162 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N VAL T 167 " --> pdb=" O ASP T 163 " (cutoff:3.500A) Processing helix chain 'T' and resid 201 through 214 removed outlier: 3.886A pdb=" N ALA T 209 " --> pdb=" O ALA T 205 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ALA T 213 " --> pdb=" O ALA T 209 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLU T 214 " --> pdb=" O TRP T 210 " (cutoff:3.500A) Processing helix chain 'T' and resid 245 through 252 Processing helix chain 'T' and resid 284 through 290 Processing helix chain 'T' and resid 309 through 316 removed outlier: 3.827A pdb=" N VAL T 314 " --> pdb=" O TYR T 310 " (cutoff:3.500A) Processing helix chain 'T' and resid 317 through 328 removed outlier: 4.643A pdb=" N ASP T 324 " --> pdb=" O ALA T 320 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N LEU T 325 " --> pdb=" O PHE T 321 " (cutoff:3.500A) Processing helix chain 'T' and resid 344 through 350 removed outlier: 3.747A pdb=" N GLN T 350 " --> pdb=" O SER T 346 " (cutoff:3.500A) Processing helix chain 'h' and resid 51 through 59 removed outlier: 3.673A pdb=" N ALA h 55 " --> pdb=" O SER h 51 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N PHE h 59 " --> pdb=" O ALA h 55 " (cutoff:3.500A) Processing helix chain 'h' and resid 63 through 73 removed outlier: 3.738A pdb=" N ALA h 71 " --> pdb=" O LEU h 67 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N ILE h 72 " --> pdb=" O ALA h 68 " (cutoff:3.500A) Processing helix chain 'h' and resid 90 through 100 removed outlier: 3.601A pdb=" N SER h 96 " --> pdb=" O GLU h 92 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N ALA h 97 " --> pdb=" O ALA h 93 " (cutoff:3.500A) Processing helix chain 'h' and resid 109 through 118 removed outlier: 3.631A pdb=" N GLN h 112 " --> pdb=" O THR h 109 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LEU h 115 " --> pdb=" O GLN h 112 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N LYS h 118 " --> pdb=" O LEU h 115 " (cutoff:3.500A) Processing helix chain 'h' and resid 136 through 151 removed outlier: 3.587A pdb=" N ALA h 140 " --> pdb=" O GLN h 136 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N ALA h 142 " --> pdb=" O ALA h 138 " (cutoff:3.500A) Processing helix chain 'h' and resid 162 through 170 removed outlier: 3.633A pdb=" N ALA h 166 " --> pdb=" O THR h 162 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N VAL h 167 " --> pdb=" O ASP h 163 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N ALA h 168 " --> pdb=" O GLU h 164 " (cutoff:3.500A) Processing helix chain 'h' and resid 171 through 173 No H-bonds generated for 'chain 'h' and resid 171 through 173' Processing helix chain 'h' and resid 201 through 214 removed outlier: 3.650A pdb=" N ALA h 209 " --> pdb=" O ALA h 205 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N ALA h 213 " --> pdb=" O ALA h 209 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N GLU h 214 " --> pdb=" O TRP h 210 " (cutoff:3.500A) Processing helix chain 'h' and resid 245 through 252 Processing helix chain 'h' and resid 282 through 291 removed outlier: 3.647A pdb=" N ASP h 288 " --> pdb=" O VAL h 284 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N MET h 291 " --> pdb=" O MET h 287 " (cutoff:3.500A) Processing helix chain 'h' and resid 299 through 303 removed outlier: 3.594A pdb=" N VAL h 302 " --> pdb=" O LYS h 299 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N ASP h 303 " --> pdb=" O TRP h 300 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 299 through 303' Processing helix chain 'h' and resid 309 through 316 removed outlier: 3.885A pdb=" N VAL h 314 " --> pdb=" O TYR h 310 " (cutoff:3.500A) Processing helix chain 'h' and resid 316 through 328 removed outlier: 3.623A pdb=" N ALA h 320 " --> pdb=" O GLU h 316 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N ASP h 324 " --> pdb=" O ALA h 320 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N LEU h 325 " --> pdb=" O PHE h 321 " (cutoff:3.500A) Processing helix chain 'h' and resid 344 through 350 removed outlier: 4.025A pdb=" N GLN h 350 " --> pdb=" O SER h 346 " (cutoff:3.500A) Processing helix chain 't' and resid 51 through 58 Processing helix chain 't' and resid 63 through 76 removed outlier: 4.084A pdb=" N ALA t 71 " --> pdb=" O LEU t 67 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N ILE t 72 " --> pdb=" O ALA t 68 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N ARG t 75 " --> pdb=" O ALA t 71 " (cutoff:3.500A) Processing helix chain 't' and resid 90 through 100 removed outlier: 3.725A pdb=" N VAL t 98 " --> pdb=" O GLN t 94 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ILE t 99 " --> pdb=" O ALA t 95 " (cutoff:3.500A) Processing helix chain 't' and resid 109 through 118 removed outlier: 3.745A pdb=" N GLN t 112 " --> pdb=" O THR t 109 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N LEU t 115 " --> pdb=" O GLN t 112 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N LYS t 118 " --> pdb=" O LEU t 115 " (cutoff:3.500A) Processing helix chain 't' and resid 136 through 151 removed outlier: 3.702A pdb=" N ALA t 140 " --> pdb=" O GLN t 136 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LEU t 146 " --> pdb=" O ALA t 142 " (cutoff:3.500A) removed outlier: 4.506A pdb=" N LYS t 149 " --> pdb=" O GLY t 145 " (cutoff:3.500A) Processing helix chain 't' and resid 162 through 168 removed outlier: 3.771A pdb=" N ALA t 166 " --> pdb=" O THR t 162 " (cutoff:3.500A) Processing helix chain 't' and resid 201 through 214 removed outlier: 3.617A pdb=" N ALA t 209 " --> pdb=" O ALA t 205 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N ALA t 213 " --> pdb=" O ALA t 209 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N GLU t 214 " --> pdb=" O TRP t 210 " (cutoff:3.500A) Processing helix chain 't' and resid 245 through 252 removed outlier: 3.555A pdb=" N ASN t 252 " --> pdb=" O ASN t 248 " (cutoff:3.500A) Processing helix chain 't' and resid 275 through 279 Processing helix chain 't' and resid 282 through 290 removed outlier: 3.842A pdb=" N ASP t 288 " --> pdb=" O VAL t 284 " (cutoff:3.500A) Processing helix chain 't' and resid 299 through 303 removed outlier: 3.602A pdb=" N VAL t 302 " --> pdb=" O LYS t 299 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ASP t 303 " --> pdb=" O TRP t 300 " (cutoff:3.500A) No H-bonds generated for 'chain 't' and resid 299 through 303' Processing helix chain 't' and resid 309 through 328 removed outlier: 3.818A pdb=" N VAL t 314 " --> pdb=" O TYR t 310 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N THR t 315 " --> pdb=" O VAL t 311 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ALA t 320 " --> pdb=" O GLU t 316 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N ASP t 324 " --> pdb=" O ALA t 320 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N GLN t 328 " --> pdb=" O ASP t 324 " (cutoff:3.500A) Processing helix chain 't' and resid 344 through 350 removed outlier: 3.500A pdb=" N LEU t 348 " --> pdb=" O SER t 344 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N GLN t 350 " --> pdb=" O SER t 346 " (cutoff:3.500A) Processing helix chain 't' and resid 376 through 380 removed outlier: 3.719A pdb=" N LEU t 379 " --> pdb=" O ASP t 376 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N THR t 380 " --> pdb=" O GLN t 377 " (cutoff:3.500A) No H-bonds generated for 'chain 't' and resid 376 through 380' Processing helix chain 'U' and resid 51 through 59 removed outlier: 3.618A pdb=" N PHE U 59 " --> pdb=" O ALA U 55 " (cutoff:3.500A) Processing helix chain 'U' and resid 63 through 73 removed outlier: 3.804A pdb=" N ALA U 71 " --> pdb=" O LEU U 67 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N ILE U 72 " --> pdb=" O ALA U 68 " (cutoff:3.500A) Processing helix chain 'U' and resid 90 through 100 Processing helix chain 'U' and resid 109 through 115 removed outlier: 3.621A pdb=" N GLN U 112 " --> pdb=" O THR U 109 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LEU U 115 " --> pdb=" O GLN U 112 " (cutoff:3.500A) Processing helix chain 'U' and resid 136 through 151 removed outlier: 3.502A pdb=" N ALA U 142 " --> pdb=" O ALA U 138 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ASP U 144 " --> pdb=" O ALA U 140 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N LYS U 149 " --> pdb=" O GLY U 145 " (cutoff:3.500A) Processing helix chain 'U' and resid 162 through 170 removed outlier: 3.928A pdb=" N ALA U 166 " --> pdb=" O THR U 162 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N VAL U 167 " --> pdb=" O ASP U 163 " (cutoff:3.500A) Processing helix chain 'U' and resid 201 through 214 removed outlier: 3.884A pdb=" N ALA U 209 " --> pdb=" O ALA U 205 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ALA U 213 " --> pdb=" O ALA U 209 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLU U 214 " --> pdb=" O TRP U 210 " (cutoff:3.500A) Processing helix chain 'U' and resid 245 through 252 Processing helix chain 'U' and resid 284 through 290 Processing helix chain 'U' and resid 309 through 316 removed outlier: 3.827A pdb=" N VAL U 314 " --> pdb=" O TYR U 310 " (cutoff:3.500A) Processing helix chain 'U' and resid 317 through 328 removed outlier: 4.643A pdb=" N ASP U 324 " --> pdb=" O ALA U 320 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N LEU U 325 " --> pdb=" O PHE U 321 " (cutoff:3.500A) Processing helix chain 'U' and resid 344 through 350 removed outlier: 3.746A pdb=" N GLN U 350 " --> pdb=" O SER U 346 " (cutoff:3.500A) Processing helix chain 'i' and resid 51 through 59 removed outlier: 3.673A pdb=" N ALA i 55 " --> pdb=" O SER i 51 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N PHE i 59 " --> pdb=" O ALA i 55 " (cutoff:3.500A) Processing helix chain 'i' and resid 63 through 73 removed outlier: 3.738A pdb=" N ALA i 71 " --> pdb=" O LEU i 67 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N ILE i 72 " --> pdb=" O ALA i 68 " (cutoff:3.500A) Processing helix chain 'i' and resid 90 through 100 removed outlier: 3.602A pdb=" N SER i 96 " --> pdb=" O GLU i 92 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ALA i 97 " --> pdb=" O ALA i 93 " (cutoff:3.500A) Processing helix chain 'i' and resid 109 through 118 removed outlier: 3.631A pdb=" N GLN i 112 " --> pdb=" O THR i 109 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N LEU i 115 " --> pdb=" O GLN i 112 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N LYS i 118 " --> pdb=" O LEU i 115 " (cutoff:3.500A) Processing helix chain 'i' and resid 136 through 151 removed outlier: 3.586A pdb=" N ALA i 140 " --> pdb=" O GLN i 136 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N ALA i 142 " --> pdb=" O ALA i 138 " (cutoff:3.500A) Processing helix chain 'i' and resid 162 through 170 removed outlier: 3.633A pdb=" N ALA i 166 " --> pdb=" O THR i 162 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N VAL i 167 " --> pdb=" O ASP i 163 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N ALA i 168 " --> pdb=" O GLU i 164 " (cutoff:3.500A) Processing helix chain 'i' and resid 171 through 173 No H-bonds generated for 'chain 'i' and resid 171 through 173' Processing helix chain 'i' and resid 201 through 214 removed outlier: 3.650A pdb=" N ALA i 209 " --> pdb=" O ALA i 205 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N ALA i 213 " --> pdb=" O ALA i 209 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N GLU i 214 " --> pdb=" O TRP i 210 " (cutoff:3.500A) Processing helix chain 'i' and resid 245 through 252 Processing helix chain 'i' and resid 282 through 291 removed outlier: 3.647A pdb=" N ASP i 288 " --> pdb=" O VAL i 284 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N MET i 291 " --> pdb=" O MET i 287 " (cutoff:3.500A) Processing helix chain 'i' and resid 299 through 303 removed outlier: 3.594A pdb=" N VAL i 302 " --> pdb=" O LYS i 299 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N ASP i 303 " --> pdb=" O TRP i 300 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 299 through 303' Processing helix chain 'i' and resid 309 through 316 removed outlier: 3.885A pdb=" N VAL i 314 " --> pdb=" O TYR i 310 " (cutoff:3.500A) Processing helix chain 'i' and resid 316 through 328 removed outlier: 3.623A pdb=" N ALA i 320 " --> pdb=" O GLU i 316 " (cutoff:3.500A) removed outlier: 4.311A pdb=" N ASP i 324 " --> pdb=" O ALA i 320 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N LEU i 325 " --> pdb=" O PHE i 321 " (cutoff:3.500A) Processing helix chain 'i' and resid 344 through 350 removed outlier: 4.026A pdb=" N GLN i 350 " --> pdb=" O SER i 346 " (cutoff:3.500A) Processing helix chain 'u' and resid 51 through 58 Processing helix chain 'u' and resid 63 through 76 removed outlier: 4.084A pdb=" N ALA u 71 " --> pdb=" O LEU u 67 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N ILE u 72 " --> pdb=" O ALA u 68 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N ARG u 75 " --> pdb=" O ALA u 71 " (cutoff:3.500A) Processing helix chain 'u' and resid 90 through 100 removed outlier: 3.725A pdb=" N VAL u 98 " --> pdb=" O GLN u 94 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ILE u 99 " --> pdb=" O ALA u 95 " (cutoff:3.500A) Processing helix chain 'u' and resid 109 through 118 removed outlier: 3.745A pdb=" N GLN u 112 " --> pdb=" O THR u 109 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N LEU u 115 " --> pdb=" O GLN u 112 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N LYS u 118 " --> pdb=" O LEU u 115 " (cutoff:3.500A) Processing helix chain 'u' and resid 136 through 151 removed outlier: 3.703A pdb=" N ALA u 140 " --> pdb=" O GLN u 136 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N LEU u 146 " --> pdb=" O ALA u 142 " (cutoff:3.500A) removed outlier: 4.506A pdb=" N LYS u 149 " --> pdb=" O GLY u 145 " (cutoff:3.500A) Processing helix chain 'u' and resid 162 through 168 removed outlier: 3.771A pdb=" N ALA u 166 " --> pdb=" O THR u 162 " (cutoff:3.500A) Processing helix chain 'u' and resid 201 through 214 removed outlier: 3.617A pdb=" N ALA u 209 " --> pdb=" O ALA u 205 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ALA u 213 " --> pdb=" O ALA u 209 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N GLU u 214 " --> pdb=" O TRP u 210 " (cutoff:3.500A) Processing helix chain 'u' and resid 245 through 252 removed outlier: 3.554A pdb=" N ASN u 252 " --> pdb=" O ASN u 248 " (cutoff:3.500A) Processing helix chain 'u' and resid 275 through 279 Processing helix chain 'u' and resid 282 through 290 removed outlier: 3.842A pdb=" N ASP u 288 " --> pdb=" O VAL u 284 " (cutoff:3.500A) Processing helix chain 'u' and resid 299 through 303 removed outlier: 3.602A pdb=" N VAL u 302 " --> pdb=" O LYS u 299 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ASP u 303 " --> pdb=" O TRP u 300 " (cutoff:3.500A) No H-bonds generated for 'chain 'u' and resid 299 through 303' Processing helix chain 'u' and resid 309 through 328 removed outlier: 3.818A pdb=" N VAL u 314 " --> pdb=" O TYR u 310 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N THR u 315 " --> pdb=" O VAL u 311 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N ALA u 320 " --> pdb=" O GLU u 316 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N ASP u 324 " --> pdb=" O ALA u 320 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLN u 328 " --> pdb=" O ASP u 324 " (cutoff:3.500A) Processing helix chain 'u' and resid 344 through 350 removed outlier: 3.500A pdb=" N LEU u 348 " --> pdb=" O SER u 344 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N GLN u 350 " --> pdb=" O SER u 346 " (cutoff:3.500A) Processing helix chain 'u' and resid 376 through 380 removed outlier: 3.719A pdb=" N LEU u 379 " --> pdb=" O ASP u 376 " (cutoff:3.500A) removed outlier: 4.201A pdb=" N THR u 380 " --> pdb=" O GLN u 377 " (cutoff:3.500A) No H-bonds generated for 'chain 'u' and resid 376 through 380' Processing helix chain 'V' and resid 51 through 59 removed outlier: 3.619A pdb=" N PHE V 59 " --> pdb=" O ALA V 55 " (cutoff:3.500A) Processing helix chain 'V' and resid 63 through 73 removed outlier: 3.804A pdb=" N ALA V 71 " --> pdb=" O LEU V 67 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N ILE V 72 " --> pdb=" O ALA V 68 " (cutoff:3.500A) Processing helix chain 'V' and resid 90 through 100 Processing helix chain 'V' and resid 109 through 115 removed outlier: 3.621A pdb=" N GLN V 112 " --> pdb=" O THR V 109 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LEU V 115 " --> pdb=" O GLN V 112 " (cutoff:3.500A) Processing helix chain 'V' and resid 136 through 151 removed outlier: 3.501A pdb=" N ALA V 142 " --> pdb=" O ALA V 138 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASP V 144 " --> pdb=" O ALA V 140 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N LYS V 149 " --> pdb=" O GLY V 145 " (cutoff:3.500A) Processing helix chain 'V' and resid 162 through 170 removed outlier: 3.928A pdb=" N ALA V 166 " --> pdb=" O THR V 162 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N VAL V 167 " --> pdb=" O ASP V 163 " (cutoff:3.500A) Processing helix chain 'V' and resid 201 through 214 removed outlier: 3.885A pdb=" N ALA V 209 " --> pdb=" O ALA V 205 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ALA V 213 " --> pdb=" O ALA V 209 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLU V 214 " --> pdb=" O TRP V 210 " (cutoff:3.500A) Processing helix chain 'V' and resid 245 through 252 Processing helix chain 'V' and resid 284 through 290 Processing helix chain 'V' and resid 309 through 316 removed outlier: 3.827A pdb=" N VAL V 314 " --> pdb=" O TYR V 310 " (cutoff:3.500A) Processing helix chain 'V' and resid 317 through 328 removed outlier: 4.643A pdb=" N ASP V 324 " --> pdb=" O ALA V 320 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N LEU V 325 " --> pdb=" O PHE V 321 " (cutoff:3.500A) Processing helix chain 'V' and resid 344 through 350 removed outlier: 3.746A pdb=" N GLN V 350 " --> pdb=" O SER V 346 " (cutoff:3.500A) Processing helix chain 'j' and resid 51 through 59 removed outlier: 3.673A pdb=" N ALA j 55 " --> pdb=" O SER j 51 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N PHE j 59 " --> pdb=" O ALA j 55 " (cutoff:3.500A) Processing helix chain 'j' and resid 63 through 73 removed outlier: 3.737A pdb=" N ALA j 71 " --> pdb=" O LEU j 67 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N ILE j 72 " --> pdb=" O ALA j 68 " (cutoff:3.500A) Processing helix chain 'j' and resid 90 through 100 removed outlier: 3.602A pdb=" N SER j 96 " --> pdb=" O GLU j 92 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ALA j 97 " --> pdb=" O ALA j 93 " (cutoff:3.500A) Processing helix chain 'j' and resid 109 through 118 removed outlier: 3.631A pdb=" N GLN j 112 " --> pdb=" O THR j 109 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N LEU j 115 " --> pdb=" O GLN j 112 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N LYS j 118 " --> pdb=" O LEU j 115 " (cutoff:3.500A) Processing helix chain 'j' and resid 136 through 151 removed outlier: 3.587A pdb=" N ALA j 140 " --> pdb=" O GLN j 136 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N ALA j 142 " --> pdb=" O ALA j 138 " (cutoff:3.500A) Processing helix chain 'j' and resid 162 through 170 removed outlier: 3.633A pdb=" N ALA j 166 " --> pdb=" O THR j 162 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N VAL j 167 " --> pdb=" O ASP j 163 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N ALA j 168 " --> pdb=" O GLU j 164 " (cutoff:3.500A) Processing helix chain 'j' and resid 171 through 173 No H-bonds generated for 'chain 'j' and resid 171 through 173' Processing helix chain 'j' and resid 201 through 214 removed outlier: 3.650A pdb=" N ALA j 209 " --> pdb=" O ALA j 205 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N ALA j 213 " --> pdb=" O ALA j 209 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N GLU j 214 " --> pdb=" O TRP j 210 " (cutoff:3.500A) Processing helix chain 'j' and resid 245 through 252 Processing helix chain 'j' and resid 282 through 291 removed outlier: 3.647A pdb=" N ASP j 288 " --> pdb=" O VAL j 284 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N MET j 291 " --> pdb=" O MET j 287 " (cutoff:3.500A) Processing helix chain 'j' and resid 299 through 303 removed outlier: 3.594A pdb=" N VAL j 302 " --> pdb=" O LYS j 299 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N ASP j 303 " --> pdb=" O TRP j 300 " (cutoff:3.500A) No H-bonds generated for 'chain 'j' and resid 299 through 303' Processing helix chain 'j' and resid 309 through 316 removed outlier: 3.885A pdb=" N VAL j 314 " --> pdb=" O TYR j 310 " (cutoff:3.500A) Processing helix chain 'j' and resid 316 through 328 removed outlier: 3.622A pdb=" N ALA j 320 " --> pdb=" O GLU j 316 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N ASP j 324 " --> pdb=" O ALA j 320 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N LEU j 325 " --> pdb=" O PHE j 321 " (cutoff:3.500A) Processing helix chain 'j' and resid 344 through 350 removed outlier: 4.025A pdb=" N GLN j 350 " --> pdb=" O SER j 346 " (cutoff:3.500A) Processing helix chain 'v' and resid 51 through 58 Processing helix chain 'v' and resid 63 through 76 removed outlier: 4.083A pdb=" N ALA v 71 " --> pdb=" O LEU v 67 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N ILE v 72 " --> pdb=" O ALA v 68 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N ARG v 75 " --> pdb=" O ALA v 71 " (cutoff:3.500A) Processing helix chain 'v' and resid 90 through 100 removed outlier: 3.725A pdb=" N VAL v 98 " --> pdb=" O GLN v 94 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ILE v 99 " --> pdb=" O ALA v 95 " (cutoff:3.500A) Processing helix chain 'v' and resid 109 through 118 removed outlier: 3.745A pdb=" N GLN v 112 " --> pdb=" O THR v 109 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N LEU v 115 " --> pdb=" O GLN v 112 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N LYS v 118 " --> pdb=" O LEU v 115 " (cutoff:3.500A) Processing helix chain 'v' and resid 136 through 151 removed outlier: 3.702A pdb=" N ALA v 140 " --> pdb=" O GLN v 136 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N LEU v 146 " --> pdb=" O ALA v 142 " (cutoff:3.500A) removed outlier: 4.506A pdb=" N LYS v 149 " --> pdb=" O GLY v 145 " (cutoff:3.500A) Processing helix chain 'v' and resid 162 through 168 removed outlier: 3.770A pdb=" N ALA v 166 " --> pdb=" O THR v 162 " (cutoff:3.500A) Processing helix chain 'v' and resid 201 through 214 removed outlier: 3.618A pdb=" N ALA v 209 " --> pdb=" O ALA v 205 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N ALA v 213 " --> pdb=" O ALA v 209 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N GLU v 214 " --> pdb=" O TRP v 210 " (cutoff:3.500A) Processing helix chain 'v' and resid 245 through 252 removed outlier: 3.555A pdb=" N ASN v 252 " --> pdb=" O ASN v 248 " (cutoff:3.500A) Processing helix chain 'v' and resid 275 through 279 Processing helix chain 'v' and resid 282 through 290 removed outlier: 3.842A pdb=" N ASP v 288 " --> pdb=" O VAL v 284 " (cutoff:3.500A) Processing helix chain 'v' and resid 299 through 303 removed outlier: 3.602A pdb=" N VAL v 302 " --> pdb=" O LYS v 299 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ASP v 303 " --> pdb=" O TRP v 300 " (cutoff:3.500A) No H-bonds generated for 'chain 'v' and resid 299 through 303' Processing helix chain 'v' and resid 309 through 328 removed outlier: 3.819A pdb=" N VAL v 314 " --> pdb=" O TYR v 310 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N THR v 315 " --> pdb=" O VAL v 311 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ALA v 320 " --> pdb=" O GLU v 316 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N ASP v 324 " --> pdb=" O ALA v 320 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N GLN v 328 " --> pdb=" O ASP v 324 " (cutoff:3.500A) Processing helix chain 'v' and resid 344 through 350 removed outlier: 3.500A pdb=" N LEU v 348 " --> pdb=" O SER v 344 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N GLN v 350 " --> pdb=" O SER v 346 " (cutoff:3.500A) Processing helix chain 'v' and resid 376 through 380 removed outlier: 3.720A pdb=" N LEU v 379 " --> pdb=" O ASP v 376 " (cutoff:3.500A) removed outlier: 4.201A pdb=" N THR v 380 " --> pdb=" O GLN v 377 " (cutoff:3.500A) No H-bonds generated for 'chain 'v' and resid 376 through 380' Processing helix chain 'W' and resid 51 through 59 removed outlier: 3.619A pdb=" N PHE W 59 " --> pdb=" O ALA W 55 " (cutoff:3.500A) Processing helix chain 'W' and resid 63 through 73 removed outlier: 3.804A pdb=" N ALA W 71 " --> pdb=" O LEU W 67 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N ILE W 72 " --> pdb=" O ALA W 68 " (cutoff:3.500A) Processing helix chain 'W' and resid 90 through 100 Processing helix chain 'W' and resid 109 through 115 removed outlier: 3.621A pdb=" N GLN W 112 " --> pdb=" O THR W 109 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEU W 115 " --> pdb=" O GLN W 112 " (cutoff:3.500A) Processing helix chain 'W' and resid 136 through 151 removed outlier: 3.502A pdb=" N ALA W 142 " --> pdb=" O ALA W 138 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASP W 144 " --> pdb=" O ALA W 140 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N LYS W 149 " --> pdb=" O GLY W 145 " (cutoff:3.500A) Processing helix chain 'W' and resid 162 through 170 removed outlier: 3.928A pdb=" N ALA W 166 " --> pdb=" O THR W 162 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N VAL W 167 " --> pdb=" O ASP W 163 " (cutoff:3.500A) Processing helix chain 'W' and resid 201 through 214 removed outlier: 3.886A pdb=" N ALA W 209 " --> pdb=" O ALA W 205 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ALA W 213 " --> pdb=" O ALA W 209 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLU W 214 " --> pdb=" O TRP W 210 " (cutoff:3.500A) Processing helix chain 'W' and resid 245 through 252 Processing helix chain 'W' and resid 284 through 290 Processing helix chain 'W' and resid 309 through 316 removed outlier: 3.827A pdb=" N VAL W 314 " --> pdb=" O TYR W 310 " (cutoff:3.500A) Processing helix chain 'W' and resid 317 through 328 removed outlier: 4.642A pdb=" N ASP W 324 " --> pdb=" O ALA W 320 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N LEU W 325 " --> pdb=" O PHE W 321 " (cutoff:3.500A) Processing helix chain 'W' and resid 344 through 350 removed outlier: 3.747A pdb=" N GLN W 350 " --> pdb=" O SER W 346 " (cutoff:3.500A) Processing helix chain 'k' and resid 51 through 59 removed outlier: 3.673A pdb=" N ALA k 55 " --> pdb=" O SER k 51 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N PHE k 59 " --> pdb=" O ALA k 55 " (cutoff:3.500A) Processing helix chain 'k' and resid 63 through 73 removed outlier: 3.737A pdb=" N ALA k 71 " --> pdb=" O LEU k 67 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N ILE k 72 " --> pdb=" O ALA k 68 " (cutoff:3.500A) Processing helix chain 'k' and resid 90 through 100 removed outlier: 3.601A pdb=" N SER k 96 " --> pdb=" O GLU k 92 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ALA k 97 " --> pdb=" O ALA k 93 " (cutoff:3.500A) Processing helix chain 'k' and resid 109 through 118 removed outlier: 3.630A pdb=" N GLN k 112 " --> pdb=" O THR k 109 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N LEU k 115 " --> pdb=" O GLN k 112 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N LYS k 118 " --> pdb=" O LEU k 115 " (cutoff:3.500A) Processing helix chain 'k' and resid 136 through 151 removed outlier: 3.586A pdb=" N ALA k 140 " --> pdb=" O GLN k 136 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N ALA k 142 " --> pdb=" O ALA k 138 " (cutoff:3.500A) Processing helix chain 'k' and resid 162 through 170 removed outlier: 3.632A pdb=" N ALA k 166 " --> pdb=" O THR k 162 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N VAL k 167 " --> pdb=" O ASP k 163 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N ALA k 168 " --> pdb=" O GLU k 164 " (cutoff:3.500A) Processing helix chain 'k' and resid 171 through 173 No H-bonds generated for 'chain 'k' and resid 171 through 173' Processing helix chain 'k' and resid 201 through 214 removed outlier: 3.649A pdb=" N ALA k 209 " --> pdb=" O ALA k 205 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N ALA k 213 " --> pdb=" O ALA k 209 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N GLU k 214 " --> pdb=" O TRP k 210 " (cutoff:3.500A) Processing helix chain 'k' and resid 245 through 252 Processing helix chain 'k' and resid 282 through 291 removed outlier: 3.647A pdb=" N ASP k 288 " --> pdb=" O VAL k 284 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N MET k 291 " --> pdb=" O MET k 287 " (cutoff:3.500A) Processing helix chain 'k' and resid 299 through 303 removed outlier: 3.595A pdb=" N VAL k 302 " --> pdb=" O LYS k 299 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N ASP k 303 " --> pdb=" O TRP k 300 " (cutoff:3.500A) No H-bonds generated for 'chain 'k' and resid 299 through 303' Processing helix chain 'k' and resid 309 through 316 removed outlier: 3.886A pdb=" N VAL k 314 " --> pdb=" O TYR k 310 " (cutoff:3.500A) Processing helix chain 'k' and resid 316 through 328 removed outlier: 3.623A pdb=" N ALA k 320 " --> pdb=" O GLU k 316 " (cutoff:3.500A) removed outlier: 4.311A pdb=" N ASP k 324 " --> pdb=" O ALA k 320 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N LEU k 325 " --> pdb=" O PHE k 321 " (cutoff:3.500A) Processing helix chain 'k' and resid 344 through 350 removed outlier: 4.026A pdb=" N GLN k 350 " --> pdb=" O SER k 346 " (cutoff:3.500A) Processing helix chain 'w' and resid 51 through 58 Processing helix chain 'w' and resid 63 through 76 removed outlier: 4.084A pdb=" N ALA w 71 " --> pdb=" O LEU w 67 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N ILE w 72 " --> pdb=" O ALA w 68 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N ARG w 75 " --> pdb=" O ALA w 71 " (cutoff:3.500A) Processing helix chain 'w' and resid 90 through 100 removed outlier: 3.726A pdb=" N VAL w 98 " --> pdb=" O GLN w 94 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ILE w 99 " --> pdb=" O ALA w 95 " (cutoff:3.500A) Processing helix chain 'w' and resid 109 through 118 removed outlier: 3.745A pdb=" N GLN w 112 " --> pdb=" O THR w 109 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N LEU w 115 " --> pdb=" O GLN w 112 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N LYS w 118 " --> pdb=" O LEU w 115 " (cutoff:3.500A) Processing helix chain 'w' and resid 136 through 151 removed outlier: 3.702A pdb=" N ALA w 140 " --> pdb=" O GLN w 136 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LEU w 146 " --> pdb=" O ALA w 142 " (cutoff:3.500A) removed outlier: 4.506A pdb=" N LYS w 149 " --> pdb=" O GLY w 145 " (cutoff:3.500A) Processing helix chain 'w' and resid 162 through 168 removed outlier: 3.770A pdb=" N ALA w 166 " --> pdb=" O THR w 162 " (cutoff:3.500A) Processing helix chain 'w' and resid 201 through 214 removed outlier: 3.617A pdb=" N ALA w 209 " --> pdb=" O ALA w 205 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N ALA w 213 " --> pdb=" O ALA w 209 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N GLU w 214 " --> pdb=" O TRP w 210 " (cutoff:3.500A) Processing helix chain 'w' and resid 245 through 252 removed outlier: 3.555A pdb=" N ASN w 252 " --> pdb=" O ASN w 248 " (cutoff:3.500A) Processing helix chain 'w' and resid 275 through 279 Processing helix chain 'w' and resid 282 through 290 removed outlier: 3.841A pdb=" N ASP w 288 " --> pdb=" O VAL w 284 " (cutoff:3.500A) Processing helix chain 'w' and resid 299 through 303 removed outlier: 3.602A pdb=" N VAL w 302 " --> pdb=" O LYS w 299 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ASP w 303 " --> pdb=" O TRP w 300 " (cutoff:3.500A) No H-bonds generated for 'chain 'w' and resid 299 through 303' Processing helix chain 'w' and resid 309 through 328 removed outlier: 3.819A pdb=" N VAL w 314 " --> pdb=" O TYR w 310 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N THR w 315 " --> pdb=" O VAL w 311 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N ALA w 320 " --> pdb=" O GLU w 316 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N ASP w 324 " --> pdb=" O ALA w 320 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N GLN w 328 " --> pdb=" O ASP w 324 " (cutoff:3.500A) Processing helix chain 'w' and resid 344 through 350 removed outlier: 3.794A pdb=" N GLN w 350 " --> pdb=" O SER w 346 " (cutoff:3.500A) Processing helix chain 'w' and resid 376 through 380 removed outlier: 3.719A pdb=" N LEU w 379 " --> pdb=" O ASP w 376 " (cutoff:3.500A) removed outlier: 4.201A pdb=" N THR w 380 " --> pdb=" O GLN w 377 " (cutoff:3.500A) No H-bonds generated for 'chain 'w' and resid 376 through 380' Processing helix chain 'X' and resid 51 through 59 removed outlier: 3.618A pdb=" N PHE X 59 " --> pdb=" O ALA X 55 " (cutoff:3.500A) Processing helix chain 'X' and resid 63 through 73 removed outlier: 3.804A pdb=" N ALA X 71 " --> pdb=" O LEU X 67 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ILE X 72 " --> pdb=" O ALA X 68 " (cutoff:3.500A) Processing helix chain 'X' and resid 90 through 100 Processing helix chain 'X' and resid 109 through 115 removed outlier: 3.621A pdb=" N GLN X 112 " --> pdb=" O THR X 109 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LEU X 115 " --> pdb=" O GLN X 112 " (cutoff:3.500A) Processing helix chain 'X' and resid 136 through 151 removed outlier: 3.502A pdb=" N ALA X 142 " --> pdb=" O ALA X 138 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ASP X 144 " --> pdb=" O ALA X 140 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N LYS X 149 " --> pdb=" O GLY X 145 " (cutoff:3.500A) Processing helix chain 'X' and resid 162 through 170 removed outlier: 3.929A pdb=" N ALA X 166 " --> pdb=" O THR X 162 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N VAL X 167 " --> pdb=" O ASP X 163 " (cutoff:3.500A) Processing helix chain 'X' and resid 201 through 214 removed outlier: 3.886A pdb=" N ALA X 209 " --> pdb=" O ALA X 205 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ALA X 213 " --> pdb=" O ALA X 209 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLU X 214 " --> pdb=" O TRP X 210 " (cutoff:3.500A) Processing helix chain 'X' and resid 245 through 252 Processing helix chain 'X' and resid 284 through 290 Processing helix chain 'X' and resid 309 through 316 removed outlier: 3.827A pdb=" N VAL X 314 " --> pdb=" O TYR X 310 " (cutoff:3.500A) Processing helix chain 'X' and resid 317 through 328 removed outlier: 4.643A pdb=" N ASP X 324 " --> pdb=" O ALA X 320 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N LEU X 325 " --> pdb=" O PHE X 321 " (cutoff:3.500A) Processing helix chain 'X' and resid 344 through 350 removed outlier: 3.746A pdb=" N GLN X 350 " --> pdb=" O SER X 346 " (cutoff:3.500A) Processing helix chain 'l' and resid 51 through 59 removed outlier: 3.673A pdb=" N ALA l 55 " --> pdb=" O SER l 51 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N PHE l 59 " --> pdb=" O ALA l 55 " (cutoff:3.500A) Processing helix chain 'l' and resid 63 through 73 removed outlier: 3.738A pdb=" N ALA l 71 " --> pdb=" O LEU l 67 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N ILE l 72 " --> pdb=" O ALA l 68 " (cutoff:3.500A) Processing helix chain 'l' and resid 90 through 100 removed outlier: 3.600A pdb=" N SER l 96 " --> pdb=" O GLU l 92 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ALA l 97 " --> pdb=" O ALA l 93 " (cutoff:3.500A) Processing helix chain 'l' and resid 109 through 118 removed outlier: 3.631A pdb=" N GLN l 112 " --> pdb=" O THR l 109 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N LEU l 115 " --> pdb=" O GLN l 112 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N LYS l 118 " --> pdb=" O LEU l 115 " (cutoff:3.500A) Processing helix chain 'l' and resid 136 through 151 removed outlier: 3.586A pdb=" N ALA l 140 " --> pdb=" O GLN l 136 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N ALA l 142 " --> pdb=" O ALA l 138 " (cutoff:3.500A) Processing helix chain 'l' and resid 162 through 170 removed outlier: 3.633A pdb=" N ALA l 166 " --> pdb=" O THR l 162 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N VAL l 167 " --> pdb=" O ASP l 163 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N ALA l 168 " --> pdb=" O GLU l 164 " (cutoff:3.500A) Processing helix chain 'l' and resid 171 through 173 No H-bonds generated for 'chain 'l' and resid 171 through 173' Processing helix chain 'l' and resid 201 through 214 removed outlier: 3.649A pdb=" N ALA l 209 " --> pdb=" O ALA l 205 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N ALA l 213 " --> pdb=" O ALA l 209 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N GLU l 214 " --> pdb=" O TRP l 210 " (cutoff:3.500A) Processing helix chain 'l' and resid 245 through 252 Processing helix chain 'l' and resid 282 through 291 removed outlier: 3.648A pdb=" N ASP l 288 " --> pdb=" O VAL l 284 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N MET l 291 " --> pdb=" O MET l 287 " (cutoff:3.500A) Processing helix chain 'l' and resid 299 through 303 removed outlier: 3.594A pdb=" N VAL l 302 " --> pdb=" O LYS l 299 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N ASP l 303 " --> pdb=" O TRP l 300 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 299 through 303' Processing helix chain 'l' and resid 309 through 316 removed outlier: 3.885A pdb=" N VAL l 314 " --> pdb=" O TYR l 310 " (cutoff:3.500A) Processing helix chain 'l' and resid 316 through 328 removed outlier: 3.623A pdb=" N ALA l 320 " --> pdb=" O GLU l 316 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N ASP l 324 " --> pdb=" O ALA l 320 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N LEU l 325 " --> pdb=" O PHE l 321 " (cutoff:3.500A) Processing helix chain 'l' and resid 344 through 350 removed outlier: 4.026A pdb=" N GLN l 350 " --> pdb=" O SER l 346 " (cutoff:3.500A) Processing helix chain 'x' and resid 51 through 58 Processing helix chain 'x' and resid 63 through 76 removed outlier: 4.084A pdb=" N ALA x 71 " --> pdb=" O LEU x 67 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N ILE x 72 " --> pdb=" O ALA x 68 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N ARG x 75 " --> pdb=" O ALA x 71 " (cutoff:3.500A) Processing helix chain 'x' and resid 90 through 100 removed outlier: 3.726A pdb=" N VAL x 98 " --> pdb=" O GLN x 94 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ILE x 99 " --> pdb=" O ALA x 95 " (cutoff:3.500A) Processing helix chain 'x' and resid 109 through 118 removed outlier: 3.745A pdb=" N GLN x 112 " --> pdb=" O THR x 109 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N LEU x 115 " --> pdb=" O GLN x 112 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N LYS x 118 " --> pdb=" O LEU x 115 " (cutoff:3.500A) Processing helix chain 'x' and resid 136 through 151 removed outlier: 3.702A pdb=" N ALA x 140 " --> pdb=" O GLN x 136 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N LEU x 146 " --> pdb=" O ALA x 142 " (cutoff:3.500A) removed outlier: 4.506A pdb=" N LYS x 149 " --> pdb=" O GLY x 145 " (cutoff:3.500A) Processing helix chain 'x' and resid 162 through 168 removed outlier: 3.770A pdb=" N ALA x 166 " --> pdb=" O THR x 162 " (cutoff:3.500A) Processing helix chain 'x' and resid 201 through 214 removed outlier: 3.618A pdb=" N ALA x 209 " --> pdb=" O ALA x 205 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N ALA x 213 " --> pdb=" O ALA x 209 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N GLU x 214 " --> pdb=" O TRP x 210 " (cutoff:3.500A) Processing helix chain 'x' and resid 245 through 252 removed outlier: 3.555A pdb=" N ASN x 252 " --> pdb=" O ASN x 248 " (cutoff:3.500A) Processing helix chain 'x' and resid 275 through 279 Processing helix chain 'x' and resid 282 through 290 removed outlier: 3.842A pdb=" N ASP x 288 " --> pdb=" O VAL x 284 " (cutoff:3.500A) Processing helix chain 'x' and resid 299 through 303 removed outlier: 3.602A pdb=" N VAL x 302 " --> pdb=" O LYS x 299 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ASP x 303 " --> pdb=" O TRP x 300 " (cutoff:3.500A) No H-bonds generated for 'chain 'x' and resid 299 through 303' Processing helix chain 'x' and resid 309 through 328 removed outlier: 3.819A pdb=" N VAL x 314 " --> pdb=" O TYR x 310 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N THR x 315 " --> pdb=" O VAL x 311 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N ALA x 320 " --> pdb=" O GLU x 316 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N ASP x 324 " --> pdb=" O ALA x 320 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N GLN x 328 " --> pdb=" O ASP x 324 " (cutoff:3.500A) Processing helix chain 'x' and resid 344 through 350 removed outlier: 3.793A pdb=" N GLN x 350 " --> pdb=" O SER x 346 " (cutoff:3.500A) Processing helix chain 'x' and resid 376 through 380 removed outlier: 3.719A pdb=" N LEU x 379 " --> pdb=" O ASP x 376 " (cutoff:3.500A) removed outlier: 4.201A pdb=" N THR x 380 " --> pdb=" O GLN x 377 " (cutoff:3.500A) No H-bonds generated for 'chain 'x' and resid 376 through 380' Processing sheet with id=AA1, first strand: chain 'A' and resid 28 through 30 removed outlier: 5.740A pdb=" N LEU A 28 " --> pdb=" O VAL A 42 " (cutoff:3.500A) removed outlier: 6.698A pdb=" N LEU A 44 " --> pdb=" O LEU A 28 " (cutoff:3.500A) removed outlier: 6.629A pdb=" N GLY A 30 " --> pdb=" O LEU A 44 " (cutoff:3.500A) removed outlier: 8.624A pdb=" N ILE A 46 " --> pdb=" O GLY A 30 " (cutoff:3.500A) removed outlier: 5.017A pdb=" N VAL A 42 " --> pdb=" O MET A 71 " (cutoff:3.500A) removed outlier: 6.452A pdb=" N MET A 71 " --> pdb=" O VAL A 42 " (cutoff:3.500A) removed outlier: 4.950A pdb=" N LEU A 44 " --> pdb=" O ARG A 69 " (cutoff:3.500A) removed outlier: 5.876A pdb=" N ARG A 69 " --> pdb=" O LEU A 44 " (cutoff:3.500A) removed outlier: 4.954A pdb=" N ILE A 46 " --> pdb=" O GLN A 67 " (cutoff:3.500A) removed outlier: 6.480A pdb=" N GLN A 67 " --> pdb=" O ILE A 46 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLU A 48 " --> pdb=" O ARG A 65 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N LEU A 133 " --> pdb=" O SER A 60 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLN A 129 " --> pdb=" O CYS A 64 " (cutoff:3.500A) removed outlier: 7.631A pdb=" N VAL A 122 " --> pdb=" O VAL A 110 " (cutoff:3.500A) removed outlier: 4.661A pdb=" N VAL A 110 " --> pdb=" O VAL A 122 " (cutoff:3.500A) removed outlier: 6.749A pdb=" N LEU A 124 " --> pdb=" O SER A 108 " (cutoff:3.500A) removed outlier: 4.308A pdb=" N SER A 108 " --> pdb=" O LEU A 124 " (cutoff:3.500A) removed outlier: 7.130A pdb=" N GLU A 126 " --> pdb=" O VAL A 106 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 149 through 150 removed outlier: 5.784A pdb=" N MET A 149 " --> pdb=" O TRP G 355 " (cutoff:3.500A) removed outlier: 7.220A pdb=" N ILE G 357 " --> pdb=" O MET A 149 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N THR G 360 " --> pdb=" O ASN G 333 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N ASN G 333 " --> pdb=" O THR G 360 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'G' and resid 8 through 11 removed outlier: 6.525A pdb=" N THR G 8 " --> pdb=" O PHE H 370 " (cutoff:3.500A) removed outlier: 7.178A pdb=" N VAL H 372 " --> pdb=" O THR G 8 " (cutoff:3.500A) removed outlier: 6.075A pdb=" N THR G 10 " --> pdb=" O VAL H 372 " (cutoff:3.500A) removed outlier: 8.022A pdb=" N VAL H 374 " --> pdb=" O THR G 10 " (cutoff:3.500A) removed outlier: 6.286A pdb=" N ASN H 369 " --> pdb=" O TRP T 355 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N ILE T 357 " --> pdb=" O ASN H 369 " (cutoff:3.500A) removed outlier: 6.008A pdb=" N ARG H 371 " --> pdb=" O ILE T 357 " (cutoff:3.500A) removed outlier: 7.487A pdb=" N PHE T 359 " --> pdb=" O ARG H 371 " (cutoff:3.500A) removed outlier: 5.711A pdb=" N GLU H 373 " --> pdb=" O PHE T 359 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'G' and resid 47 through 49 removed outlier: 5.230A pdb=" N VAL G 79 " --> pdb=" O ALA G 23 " (cutoff:3.500A) removed outlier: 6.856A pdb=" N SER G 25 " --> pdb=" O VAL G 79 " (cutoff:3.500A) removed outlier: 7.827A pdb=" N VAL G 81 " --> pdb=" O SER G 25 " (cutoff:3.500A) removed outlier: 6.235A pdb=" N ILE G 27 " --> pdb=" O VAL G 81 " (cutoff:3.500A) removed outlier: 7.769A pdb=" N VAL G 83 " --> pdb=" O ILE G 27 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N LEU G 29 " --> pdb=" O VAL G 83 " (cutoff:3.500A) removed outlier: 7.306A pdb=" N VAL G 85 " --> pdb=" O LEU G 29 " (cutoff:3.500A) removed outlier: 6.475A pdb=" N ASP G 31 " --> pdb=" O VAL G 85 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N LEU G 128 " --> pdb=" O ILE G 155 " (cutoff:3.500A) removed outlier: 8.346A pdb=" N ASP G 157 " --> pdb=" O LEU G 128 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N VAL G 181 " --> pdb=" O LEU G 156 " (cutoff:3.500A) removed outlier: 8.511A pdb=" N ALA G 256 " --> pdb=" O LEU G 178 " (cutoff:3.500A) removed outlier: 6.733A pdb=" N MET G 180 " --> pdb=" O ALA G 256 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'G' and resid 185 through 188 Processing sheet with id=AA6, first strand: chain 'L' and resid 8 through 11 removed outlier: 6.155A pdb=" N ASN G 369 " --> pdb=" O TRP S 355 " (cutoff:3.500A) removed outlier: 6.983A pdb=" N ILE S 357 " --> pdb=" O ASN G 369 " (cutoff:3.500A) removed outlier: 5.909A pdb=" N ARG G 371 " --> pdb=" O ILE S 357 " (cutoff:3.500A) removed outlier: 7.412A pdb=" N PHE S 359 " --> pdb=" O ARG G 371 " (cutoff:3.500A) removed outlier: 5.619A pdb=" N GLU G 373 " --> pdb=" O PHE S 359 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'M' and resid 6 through 12 removed outlier: 5.580A pdb=" N LEU M 7 " --> pdb=" O LYS M 90 " (cutoff:3.500A) removed outlier: 5.932A pdb=" N LYS M 90 " --> pdb=" O LEU M 7 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N ASN M 9 " --> pdb=" O SER M 88 " (cutoff:3.500A) removed outlier: 4.776A pdb=" N VAL M 136 " --> pdb=" O PRO M 98 " (cutoff:3.500A) removed outlier: 6.767A pdb=" N VAL M 100 " --> pdb=" O LEU M 134 " (cutoff:3.500A) removed outlier: 4.633A pdb=" N LEU M 134 " --> pdb=" O VAL M 100 " (cutoff:3.500A) removed outlier: 7.029A pdb=" N THR M 102 " --> pdb=" O TYR M 132 " (cutoff:3.500A) removed outlier: 4.631A pdb=" N TYR M 132 " --> pdb=" O THR M 102 " (cutoff:3.500A) removed outlier: 6.152A pdb=" N ARG M 104 " --> pdb=" O SER M 130 " (cutoff:3.500A) removed outlier: 6.671A pdb=" N ALA M 126 " --> pdb=" O LYS M 108 " (cutoff:3.500A) removed outlier: 4.446A pdb=" N VAL M 110 " --> pdb=" O LYS M 124 " (cutoff:3.500A) removed outlier: 6.462A pdb=" N LYS M 124 " --> pdb=" O VAL M 110 " (cutoff:3.500A) removed outlier: 5.751A pdb=" N VAL M 136 " --> pdb=" O GLU M 140 " (cutoff:3.500A) removed outlier: 5.420A pdb=" N GLU M 140 " --> pdb=" O VAL M 136 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'M' and resid 57 through 58 removed outlier: 6.462A pdb=" N LYS M 124 " --> pdb=" O VAL M 110 " (cutoff:3.500A) removed outlier: 4.446A pdb=" N VAL M 110 " --> pdb=" O LYS M 124 " (cutoff:3.500A) removed outlier: 6.671A pdb=" N ALA M 126 " --> pdb=" O LYS M 108 " (cutoff:3.500A) removed outlier: 6.152A pdb=" N ARG M 104 " --> pdb=" O SER M 130 " (cutoff:3.500A) removed outlier: 4.631A pdb=" N TYR M 132 " --> pdb=" O THR M 102 " (cutoff:3.500A) removed outlier: 7.029A pdb=" N THR M 102 " --> pdb=" O TYR M 132 " (cutoff:3.500A) removed outlier: 4.633A pdb=" N LEU M 134 " --> pdb=" O VAL M 100 " (cutoff:3.500A) removed outlier: 6.767A pdb=" N VAL M 100 " --> pdb=" O LEU M 134 " (cutoff:3.500A) removed outlier: 4.776A pdb=" N VAL M 136 " --> pdb=" O PRO M 98 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'M' and resid 31 through 32 removed outlier: 4.775A pdb=" N VAL R 136 " --> pdb=" O PRO R 98 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N VAL R 100 " --> pdb=" O LEU R 134 " (cutoff:3.500A) removed outlier: 4.633A pdb=" N LEU R 134 " --> pdb=" O VAL R 100 " (cutoff:3.500A) removed outlier: 7.028A pdb=" N THR R 102 " --> pdb=" O TYR R 132 " (cutoff:3.500A) removed outlier: 4.631A pdb=" N TYR R 132 " --> pdb=" O THR R 102 " (cutoff:3.500A) removed outlier: 6.152A pdb=" N ARG R 104 " --> pdb=" O SER R 130 " (cutoff:3.500A) removed outlier: 6.672A pdb=" N ALA R 126 " --> pdb=" O LYS R 108 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N VAL R 110 " --> pdb=" O LYS R 124 " (cutoff:3.500A) removed outlier: 6.462A pdb=" N LYS R 124 " --> pdb=" O VAL R 110 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'R' and resid 6 through 12 removed outlier: 5.580A pdb=" N LEU R 7 " --> pdb=" O LYS R 90 " (cutoff:3.500A) removed outlier: 5.932A pdb=" N LYS R 90 " --> pdb=" O LEU R 7 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N ASN R 9 " --> pdb=" O SER R 88 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N VAL R 136 " --> pdb=" O PRO R 98 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N VAL R 100 " --> pdb=" O LEU R 134 " (cutoff:3.500A) removed outlier: 4.633A pdb=" N LEU R 134 " --> pdb=" O VAL R 100 " (cutoff:3.500A) removed outlier: 7.028A pdb=" N THR R 102 " --> pdb=" O TYR R 132 " (cutoff:3.500A) removed outlier: 4.631A pdb=" N TYR R 132 " --> pdb=" O THR R 102 " (cutoff:3.500A) removed outlier: 6.152A pdb=" N ARG R 104 " --> pdb=" O SER R 130 " (cutoff:3.500A) removed outlier: 6.672A pdb=" N ALA R 126 " --> pdb=" O LYS R 108 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N VAL R 110 " --> pdb=" O LYS R 124 " (cutoff:3.500A) removed outlier: 6.462A pdb=" N LYS R 124 " --> pdb=" O VAL R 110 " (cutoff:3.500A) removed outlier: 5.751A pdb=" N VAL R 136 " --> pdb=" O GLU R 140 " (cutoff:3.500A) removed outlier: 5.421A pdb=" N GLU R 140 " --> pdb=" O VAL R 136 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'M' and resid 37 through 38 Processing sheet with id=AB3, first strand: chain 'H' and resid 8 through 11 removed outlier: 6.528A pdb=" N THR H 8 " --> pdb=" O PHE I 370 " (cutoff:3.500A) removed outlier: 7.183A pdb=" N VAL I 372 " --> pdb=" O THR H 8 " (cutoff:3.500A) removed outlier: 6.075A pdb=" N THR H 10 " --> pdb=" O VAL I 372 " (cutoff:3.500A) removed outlier: 8.027A pdb=" N VAL I 374 " --> pdb=" O THR H 10 " (cutoff:3.500A) removed outlier: 6.252A pdb=" N ASN I 369 " --> pdb=" O TRP U 355 " (cutoff:3.500A) removed outlier: 7.033A pdb=" N ILE U 357 " --> pdb=" O ASN I 369 " (cutoff:3.500A) removed outlier: 5.952A pdb=" N ARG I 371 " --> pdb=" O ILE U 357 " (cutoff:3.500A) removed outlier: 7.414A pdb=" N PHE U 359 " --> pdb=" O ARG I 371 " (cutoff:3.500A) removed outlier: 5.661A pdb=" N GLU I 373 " --> pdb=" O PHE U 359 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'H' and resid 47 through 49 removed outlier: 5.230A pdb=" N VAL H 79 " --> pdb=" O ALA H 23 " (cutoff:3.500A) removed outlier: 6.855A pdb=" N SER H 25 " --> pdb=" O VAL H 79 " (cutoff:3.500A) removed outlier: 7.828A pdb=" N VAL H 81 " --> pdb=" O SER H 25 " (cutoff:3.500A) removed outlier: 6.234A pdb=" N ILE H 27 " --> pdb=" O VAL H 81 " (cutoff:3.500A) removed outlier: 7.769A pdb=" N VAL H 83 " --> pdb=" O ILE H 27 " (cutoff:3.500A) removed outlier: 6.465A pdb=" N LEU H 29 " --> pdb=" O VAL H 83 " (cutoff:3.500A) removed outlier: 7.306A pdb=" N VAL H 85 " --> pdb=" O LEU H 29 " (cutoff:3.500A) removed outlier: 6.475A pdb=" N ASP H 31 " --> pdb=" O VAL H 85 " (cutoff:3.500A) removed outlier: 6.627A pdb=" N LEU H 128 " --> pdb=" O ILE H 155 " (cutoff:3.500A) removed outlier: 8.345A pdb=" N ASP H 157 " --> pdb=" O LEU H 128 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N VAL H 181 " --> pdb=" O LEU H 156 " (cutoff:3.500A) removed outlier: 8.511A pdb=" N ALA H 256 " --> pdb=" O LEU H 178 " (cutoff:3.500A) removed outlier: 6.733A pdb=" N MET H 180 " --> pdb=" O ALA H 256 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'H' and resid 185 through 188 Processing sheet with id=AB6, first strand: chain 'H' and resid 331 through 338 removed outlier: 3.898A pdb=" N ASN H 333 " --> pdb=" O THR H 360 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N THR H 360 " --> pdb=" O ASN H 333 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'I' and resid 8 through 11 removed outlier: 6.570A pdb=" N THR I 8 " --> pdb=" O PHE J 370 " (cutoff:3.500A) removed outlier: 7.216A pdb=" N VAL J 372 " --> pdb=" O THR I 8 " (cutoff:3.500A) removed outlier: 6.125A pdb=" N THR I 10 " --> pdb=" O VAL J 372 " (cutoff:3.500A) removed outlier: 8.056A pdb=" N VAL J 374 " --> pdb=" O THR I 10 " (cutoff:3.500A) removed outlier: 6.271A pdb=" N ASN J 369 " --> pdb=" O TRP V 355 " (cutoff:3.500A) removed outlier: 7.051A pdb=" N ILE V 357 " --> pdb=" O ASN J 369 " (cutoff:3.500A) removed outlier: 5.966A pdb=" N ARG J 371 " --> pdb=" O ILE V 357 " (cutoff:3.500A) removed outlier: 7.433A pdb=" N PHE V 359 " --> pdb=" O ARG J 371 " (cutoff:3.500A) removed outlier: 5.671A pdb=" N GLU J 373 " --> pdb=" O PHE V 359 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'I' and resid 47 through 49 removed outlier: 5.230A pdb=" N VAL I 79 " --> pdb=" O ALA I 23 " (cutoff:3.500A) removed outlier: 6.854A pdb=" N SER I 25 " --> pdb=" O VAL I 79 " (cutoff:3.500A) removed outlier: 7.828A pdb=" N VAL I 81 " --> pdb=" O SER I 25 " (cutoff:3.500A) removed outlier: 6.234A pdb=" N ILE I 27 " --> pdb=" O VAL I 81 " (cutoff:3.500A) removed outlier: 7.769A pdb=" N VAL I 83 " --> pdb=" O ILE I 27 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N LEU I 29 " --> pdb=" O VAL I 83 " (cutoff:3.500A) removed outlier: 7.306A pdb=" N VAL I 85 " --> pdb=" O LEU I 29 " (cutoff:3.500A) removed outlier: 6.474A pdb=" N ASP I 31 " --> pdb=" O VAL I 85 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N LEU I 128 " --> pdb=" O ILE I 155 " (cutoff:3.500A) removed outlier: 8.346A pdb=" N ASP I 157 " --> pdb=" O LEU I 128 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N VAL I 181 " --> pdb=" O LEU I 156 " (cutoff:3.500A) removed outlier: 8.511A pdb=" N ALA I 256 " --> pdb=" O LEU I 178 " (cutoff:3.500A) removed outlier: 6.733A pdb=" N MET I 180 " --> pdb=" O ALA I 256 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'I' and resid 185 through 188 Processing sheet with id=AC1, first strand: chain 'I' and resid 331 through 338 removed outlier: 3.898A pdb=" N ASN I 333 " --> pdb=" O THR I 360 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N THR I 360 " --> pdb=" O ASN I 333 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'J' and resid 8 through 11 removed outlier: 6.535A pdb=" N THR J 8 " --> pdb=" O PHE K 370 " (cutoff:3.500A) removed outlier: 7.186A pdb=" N VAL K 372 " --> pdb=" O THR J 8 " (cutoff:3.500A) removed outlier: 6.108A pdb=" N THR J 10 " --> pdb=" O VAL K 372 " (cutoff:3.500A) removed outlier: 8.055A pdb=" N VAL K 374 " --> pdb=" O THR J 10 " (cutoff:3.500A) removed outlier: 6.177A pdb=" N ASN K 369 " --> pdb=" O TRP W 355 " (cutoff:3.500A) removed outlier: 6.965A pdb=" N ILE W 357 " --> pdb=" O ASN K 369 " (cutoff:3.500A) removed outlier: 5.870A pdb=" N ARG K 371 " --> pdb=" O ILE W 357 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N PHE W 359 " --> pdb=" O ARG K 371 " (cutoff:3.500A) removed outlier: 5.563A pdb=" N GLU K 373 " --> pdb=" O PHE W 359 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'J' and resid 47 through 49 removed outlier: 5.229A pdb=" N VAL J 79 " --> pdb=" O ALA J 23 " (cutoff:3.500A) removed outlier: 6.855A pdb=" N SER J 25 " --> pdb=" O VAL J 79 " (cutoff:3.500A) removed outlier: 7.827A pdb=" N VAL J 81 " --> pdb=" O SER J 25 " (cutoff:3.500A) removed outlier: 6.235A pdb=" N ILE J 27 " --> pdb=" O VAL J 81 " (cutoff:3.500A) removed outlier: 7.769A pdb=" N VAL J 83 " --> pdb=" O ILE J 27 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N LEU J 29 " --> pdb=" O VAL J 83 " (cutoff:3.500A) removed outlier: 7.306A pdb=" N VAL J 85 " --> pdb=" O LEU J 29 " (cutoff:3.500A) removed outlier: 6.475A pdb=" N ASP J 31 " --> pdb=" O VAL J 85 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N LEU J 128 " --> pdb=" O ILE J 155 " (cutoff:3.500A) removed outlier: 8.346A pdb=" N ASP J 157 " --> pdb=" O LEU J 128 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N VAL J 181 " --> pdb=" O LEU J 156 " (cutoff:3.500A) removed outlier: 8.511A pdb=" N ALA J 256 " --> pdb=" O LEU J 178 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N MET J 180 " --> pdb=" O ALA J 256 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'J' and resid 185 through 188 Processing sheet with id=AC5, first strand: chain 'J' and resid 331 through 338 removed outlier: 3.898A pdb=" N ASN J 333 " --> pdb=" O THR J 360 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N THR J 360 " --> pdb=" O ASN J 333 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'K' and resid 8 through 11 removed outlier: 6.473A pdb=" N THR K 8 " --> pdb=" O PHE L 370 " (cutoff:3.500A) removed outlier: 7.125A pdb=" N VAL L 372 " --> pdb=" O THR K 8 " (cutoff:3.500A) removed outlier: 6.070A pdb=" N THR K 10 " --> pdb=" O VAL L 372 " (cutoff:3.500A) removed outlier: 8.033A pdb=" N VAL L 374 " --> pdb=" O THR K 10 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N PHE X 359 " --> pdb=" O GLU L 373 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'K' and resid 47 through 49 removed outlier: 5.230A pdb=" N VAL K 79 " --> pdb=" O ALA K 23 " (cutoff:3.500A) removed outlier: 6.856A pdb=" N SER K 25 " --> pdb=" O VAL K 79 " (cutoff:3.500A) removed outlier: 7.828A pdb=" N VAL K 81 " --> pdb=" O SER K 25 " (cutoff:3.500A) removed outlier: 6.234A pdb=" N ILE K 27 " --> pdb=" O VAL K 81 " (cutoff:3.500A) removed outlier: 7.769A pdb=" N VAL K 83 " --> pdb=" O ILE K 27 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N LEU K 29 " --> pdb=" O VAL K 83 " (cutoff:3.500A) removed outlier: 7.305A pdb=" N VAL K 85 " --> pdb=" O LEU K 29 " (cutoff:3.500A) removed outlier: 6.474A pdb=" N ASP K 31 " --> pdb=" O VAL K 85 " (cutoff:3.500A) removed outlier: 6.627A pdb=" N LEU K 128 " --> pdb=" O ILE K 155 " (cutoff:3.500A) removed outlier: 8.345A pdb=" N ASP K 157 " --> pdb=" O LEU K 128 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N VAL K 181 " --> pdb=" O LEU K 156 " (cutoff:3.500A) removed outlier: 8.511A pdb=" N ALA K 256 " --> pdb=" O LEU K 178 " (cutoff:3.500A) removed outlier: 6.733A pdb=" N MET K 180 " --> pdb=" O ALA K 256 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'K' and resid 185 through 188 Processing sheet with id=AC9, first strand: chain 'K' and resid 331 through 338 removed outlier: 3.898A pdb=" N ASN K 333 " --> pdb=" O THR K 360 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N THR K 360 " --> pdb=" O ASN K 333 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'L' and resid 47 through 49 removed outlier: 5.230A pdb=" N VAL L 79 " --> pdb=" O ALA L 23 " (cutoff:3.500A) removed outlier: 6.855A pdb=" N SER L 25 " --> pdb=" O VAL L 79 " (cutoff:3.500A) removed outlier: 7.828A pdb=" N VAL L 81 " --> pdb=" O SER L 25 " (cutoff:3.500A) removed outlier: 6.234A pdb=" N ILE L 27 " --> pdb=" O VAL L 81 " (cutoff:3.500A) removed outlier: 7.769A pdb=" N VAL L 83 " --> pdb=" O ILE L 27 " (cutoff:3.500A) removed outlier: 6.465A pdb=" N LEU L 29 " --> pdb=" O VAL L 83 " (cutoff:3.500A) removed outlier: 7.306A pdb=" N VAL L 85 " --> pdb=" O LEU L 29 " (cutoff:3.500A) removed outlier: 6.475A pdb=" N ASP L 31 " --> pdb=" O VAL L 85 " (cutoff:3.500A) removed outlier: 6.627A pdb=" N LEU L 128 " --> pdb=" O ILE L 155 " (cutoff:3.500A) removed outlier: 8.345A pdb=" N ASP L 157 " --> pdb=" O LEU L 128 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N VAL L 181 " --> pdb=" O LEU L 156 " (cutoff:3.500A) removed outlier: 8.511A pdb=" N ALA L 256 " --> pdb=" O LEU L 178 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N MET L 180 " --> pdb=" O ALA L 256 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'L' and resid 185 through 188 Processing sheet with id=AD3, first strand: chain 'L' and resid 331 through 338 removed outlier: 3.899A pdb=" N ASN L 333 " --> pdb=" O THR L 360 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N THR L 360 " --> pdb=" O ASN L 333 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'N' and resid 6 through 12 removed outlier: 5.580A pdb=" N LEU N 7 " --> pdb=" O LYS N 90 " (cutoff:3.500A) removed outlier: 5.932A pdb=" N LYS N 90 " --> pdb=" O LEU N 7 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N ASN N 9 " --> pdb=" O SER N 88 " (cutoff:3.500A) removed outlier: 4.776A pdb=" N VAL N 136 " --> pdb=" O PRO N 98 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N VAL N 100 " --> pdb=" O LEU N 134 " (cutoff:3.500A) removed outlier: 4.633A pdb=" N LEU N 134 " --> pdb=" O VAL N 100 " (cutoff:3.500A) removed outlier: 7.028A pdb=" N THR N 102 " --> pdb=" O TYR N 132 " (cutoff:3.500A) removed outlier: 4.631A pdb=" N TYR N 132 " --> pdb=" O THR N 102 " (cutoff:3.500A) removed outlier: 6.153A pdb=" N ARG N 104 " --> pdb=" O SER N 130 " (cutoff:3.500A) removed outlier: 6.672A pdb=" N ALA N 126 " --> pdb=" O LYS N 108 " (cutoff:3.500A) removed outlier: 4.446A pdb=" N VAL N 110 " --> pdb=" O LYS N 124 " (cutoff:3.500A) removed outlier: 6.462A pdb=" N LYS N 124 " --> pdb=" O VAL N 110 " (cutoff:3.500A) removed outlier: 5.750A pdb=" N VAL N 136 " --> pdb=" O GLU N 140 " (cutoff:3.500A) removed outlier: 5.420A pdb=" N GLU N 140 " --> pdb=" O VAL N 136 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'N' and resid 57 through 58 removed outlier: 6.462A pdb=" N LYS N 124 " --> pdb=" O VAL N 110 " (cutoff:3.500A) removed outlier: 4.446A pdb=" N VAL N 110 " --> pdb=" O LYS N 124 " (cutoff:3.500A) removed outlier: 6.672A pdb=" N ALA N 126 " --> pdb=" O LYS N 108 " (cutoff:3.500A) removed outlier: 6.153A pdb=" N ARG N 104 " --> pdb=" O SER N 130 " (cutoff:3.500A) removed outlier: 4.631A pdb=" N TYR N 132 " --> pdb=" O THR N 102 " (cutoff:3.500A) removed outlier: 7.028A pdb=" N THR N 102 " --> pdb=" O TYR N 132 " (cutoff:3.500A) removed outlier: 4.633A pdb=" N LEU N 134 " --> pdb=" O VAL N 100 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N VAL N 100 " --> pdb=" O LEU N 134 " (cutoff:3.500A) removed outlier: 4.776A pdb=" N VAL N 136 " --> pdb=" O PRO N 98 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'N' and resid 37 through 38 Processing sheet with id=AD7, first strand: chain 'O' and resid 6 through 12 removed outlier: 5.580A pdb=" N LEU O 7 " --> pdb=" O LYS O 90 " (cutoff:3.500A) removed outlier: 5.932A pdb=" N LYS O 90 " --> pdb=" O LEU O 7 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N ASN O 9 " --> pdb=" O SER O 88 " (cutoff:3.500A) removed outlier: 4.776A pdb=" N VAL O 136 " --> pdb=" O PRO O 98 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N VAL O 100 " --> pdb=" O LEU O 134 " (cutoff:3.500A) removed outlier: 4.633A pdb=" N LEU O 134 " --> pdb=" O VAL O 100 " (cutoff:3.500A) removed outlier: 7.029A pdb=" N THR O 102 " --> pdb=" O TYR O 132 " (cutoff:3.500A) removed outlier: 4.631A pdb=" N TYR O 132 " --> pdb=" O THR O 102 " (cutoff:3.500A) removed outlier: 6.153A pdb=" N ARG O 104 " --> pdb=" O SER O 130 " (cutoff:3.500A) removed outlier: 6.672A pdb=" N ALA O 126 " --> pdb=" O LYS O 108 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N VAL O 110 " --> pdb=" O LYS O 124 " (cutoff:3.500A) removed outlier: 6.462A pdb=" N LYS O 124 " --> pdb=" O VAL O 110 " (cutoff:3.500A) removed outlier: 5.750A pdb=" N VAL O 136 " --> pdb=" O GLU O 140 " (cutoff:3.500A) removed outlier: 5.420A pdb=" N GLU O 140 " --> pdb=" O VAL O 136 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'O' and resid 57 through 58 removed outlier: 6.462A pdb=" N LYS O 124 " --> pdb=" O VAL O 110 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N VAL O 110 " --> pdb=" O LYS O 124 " (cutoff:3.500A) removed outlier: 6.672A pdb=" N ALA O 126 " --> pdb=" O LYS O 108 " (cutoff:3.500A) removed outlier: 6.153A pdb=" N ARG O 104 " --> pdb=" O SER O 130 " (cutoff:3.500A) removed outlier: 4.631A pdb=" N TYR O 132 " --> pdb=" O THR O 102 " (cutoff:3.500A) removed outlier: 7.029A pdb=" N THR O 102 " --> pdb=" O TYR O 132 " (cutoff:3.500A) removed outlier: 4.633A pdb=" N LEU O 134 " --> pdb=" O VAL O 100 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N VAL O 100 " --> pdb=" O LEU O 134 " (cutoff:3.500A) removed outlier: 4.776A pdb=" N VAL O 136 " --> pdb=" O PRO O 98 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'O' and resid 37 through 38 Processing sheet with id=AE1, first strand: chain 'P' and resid 6 through 12 removed outlier: 5.579A pdb=" N LEU P 7 " --> pdb=" O LYS P 90 " (cutoff:3.500A) removed outlier: 5.932A pdb=" N LYS P 90 " --> pdb=" O LEU P 7 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N ASN P 9 " --> pdb=" O SER P 88 " (cutoff:3.500A) removed outlier: 4.776A pdb=" N VAL P 136 " --> pdb=" O PRO P 98 " (cutoff:3.500A) removed outlier: 6.767A pdb=" N VAL P 100 " --> pdb=" O LEU P 134 " (cutoff:3.500A) removed outlier: 4.634A pdb=" N LEU P 134 " --> pdb=" O VAL P 100 " (cutoff:3.500A) removed outlier: 7.028A pdb=" N THR P 102 " --> pdb=" O TYR P 132 " (cutoff:3.500A) removed outlier: 4.630A pdb=" N TYR P 132 " --> pdb=" O THR P 102 " (cutoff:3.500A) removed outlier: 6.153A pdb=" N ARG P 104 " --> pdb=" O SER P 130 " (cutoff:3.500A) removed outlier: 6.672A pdb=" N ALA P 126 " --> pdb=" O LYS P 108 " (cutoff:3.500A) removed outlier: 4.446A pdb=" N VAL P 110 " --> pdb=" O LYS P 124 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N LYS P 124 " --> pdb=" O VAL P 110 " (cutoff:3.500A) removed outlier: 5.751A pdb=" N VAL P 136 " --> pdb=" O GLU P 140 " (cutoff:3.500A) removed outlier: 5.421A pdb=" N GLU P 140 " --> pdb=" O VAL P 136 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'P' and resid 57 through 58 removed outlier: 6.463A pdb=" N LYS P 124 " --> pdb=" O VAL P 110 " (cutoff:3.500A) removed outlier: 4.446A pdb=" N VAL P 110 " --> pdb=" O LYS P 124 " (cutoff:3.500A) removed outlier: 6.672A pdb=" N ALA P 126 " --> pdb=" O LYS P 108 " (cutoff:3.500A) removed outlier: 6.153A pdb=" N ARG P 104 " --> pdb=" O SER P 130 " (cutoff:3.500A) removed outlier: 4.630A pdb=" N TYR P 132 " --> pdb=" O THR P 102 " (cutoff:3.500A) removed outlier: 7.028A pdb=" N THR P 102 " --> pdb=" O TYR P 132 " (cutoff:3.500A) removed outlier: 4.634A pdb=" N LEU P 134 " --> pdb=" O VAL P 100 " (cutoff:3.500A) removed outlier: 6.767A pdb=" N VAL P 100 " --> pdb=" O LEU P 134 " (cutoff:3.500A) removed outlier: 4.776A pdb=" N VAL P 136 " --> pdb=" O PRO P 98 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'P' and resid 37 through 38 Processing sheet with id=AE4, first strand: chain 'Q' and resid 6 through 12 removed outlier: 5.580A pdb=" N LEU Q 7 " --> pdb=" O LYS Q 90 " (cutoff:3.500A) removed outlier: 5.932A pdb=" N LYS Q 90 " --> pdb=" O LEU Q 7 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N ASN Q 9 " --> pdb=" O SER Q 88 " (cutoff:3.500A) removed outlier: 4.777A pdb=" N VAL Q 136 " --> pdb=" O PRO Q 98 " (cutoff:3.500A) removed outlier: 6.767A pdb=" N VAL Q 100 " --> pdb=" O LEU Q 134 " (cutoff:3.500A) removed outlier: 4.634A pdb=" N LEU Q 134 " --> pdb=" O VAL Q 100 " (cutoff:3.500A) removed outlier: 7.029A pdb=" N THR Q 102 " --> pdb=" O TYR Q 132 " (cutoff:3.500A) removed outlier: 4.631A pdb=" N TYR Q 132 " --> pdb=" O THR Q 102 " (cutoff:3.500A) removed outlier: 6.153A pdb=" N ARG Q 104 " --> pdb=" O SER Q 130 " (cutoff:3.500A) removed outlier: 6.671A pdb=" N ALA Q 126 " --> pdb=" O LYS Q 108 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N VAL Q 110 " --> pdb=" O LYS Q 124 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N LYS Q 124 " --> pdb=" O VAL Q 110 " (cutoff:3.500A) removed outlier: 5.750A pdb=" N VAL Q 136 " --> pdb=" O GLU Q 140 " (cutoff:3.500A) removed outlier: 5.421A pdb=" N GLU Q 140 " --> pdb=" O VAL Q 136 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'Q' and resid 57 through 58 removed outlier: 6.463A pdb=" N LYS Q 124 " --> pdb=" O VAL Q 110 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N VAL Q 110 " --> pdb=" O LYS Q 124 " (cutoff:3.500A) removed outlier: 6.671A pdb=" N ALA Q 126 " --> pdb=" O LYS Q 108 " (cutoff:3.500A) removed outlier: 6.153A pdb=" N ARG Q 104 " --> pdb=" O SER Q 130 " (cutoff:3.500A) removed outlier: 4.631A pdb=" N TYR Q 132 " --> pdb=" O THR Q 102 " (cutoff:3.500A) removed outlier: 7.029A pdb=" N THR Q 102 " --> pdb=" O TYR Q 132 " (cutoff:3.500A) removed outlier: 4.634A pdb=" N LEU Q 134 " --> pdb=" O VAL Q 100 " (cutoff:3.500A) removed outlier: 6.767A pdb=" N VAL Q 100 " --> pdb=" O LEU Q 134 " (cutoff:3.500A) removed outlier: 4.777A pdb=" N VAL Q 136 " --> pdb=" O PRO Q 98 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'Q' and resid 37 through 38 Processing sheet with id=AE7, first strand: chain 'R' and resid 37 through 38 Processing sheet with id=AE8, first strand: chain 'B' and resid 28 through 30 removed outlier: 5.739A pdb=" N LEU B 28 " --> pdb=" O VAL B 42 " (cutoff:3.500A) removed outlier: 6.698A pdb=" N LEU B 44 " --> pdb=" O LEU B 28 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N GLY B 30 " --> pdb=" O LEU B 44 " (cutoff:3.500A) removed outlier: 8.624A pdb=" N ILE B 46 " --> pdb=" O GLY B 30 " (cutoff:3.500A) removed outlier: 5.019A pdb=" N VAL B 42 " --> pdb=" O MET B 71 " (cutoff:3.500A) removed outlier: 6.452A pdb=" N MET B 71 " --> pdb=" O VAL B 42 " (cutoff:3.500A) removed outlier: 4.949A pdb=" N LEU B 44 " --> pdb=" O ARG B 69 " (cutoff:3.500A) removed outlier: 5.876A pdb=" N ARG B 69 " --> pdb=" O LEU B 44 " (cutoff:3.500A) removed outlier: 4.955A pdb=" N ILE B 46 " --> pdb=" O GLN B 67 " (cutoff:3.500A) removed outlier: 6.481A pdb=" N GLN B 67 " --> pdb=" O ILE B 46 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLU B 48 " --> pdb=" O ARG B 65 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N LEU B 133 " --> pdb=" O SER B 60 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLN B 129 " --> pdb=" O CYS B 64 " (cutoff:3.500A) removed outlier: 7.631A pdb=" N VAL B 122 " --> pdb=" O VAL B 110 " (cutoff:3.500A) removed outlier: 4.659A pdb=" N VAL B 110 " --> pdb=" O VAL B 122 " (cutoff:3.500A) removed outlier: 6.749A pdb=" N LEU B 124 " --> pdb=" O SER B 108 " (cutoff:3.500A) removed outlier: 4.308A pdb=" N SER B 108 " --> pdb=" O LEU B 124 " (cutoff:3.500A) removed outlier: 7.130A pdb=" N GLU B 126 " --> pdb=" O VAL B 106 " (cutoff:3.500A) removed outlier: 8.344A pdb=" N VAL B 106 " --> pdb=" O PRO C 51 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N VAL B 110 " --> pdb=" O ALA C 47 " (cutoff:3.500A) removed outlier: 8.211A pdb=" N ALA C 47 " --> pdb=" O VAL B 110 " (cutoff:3.500A) removed outlier: 5.017A pdb=" N VAL C 42 " --> pdb=" O MET C 71 " (cutoff:3.500A) removed outlier: 6.452A pdb=" N MET C 71 " --> pdb=" O VAL C 42 " (cutoff:3.500A) removed outlier: 4.950A pdb=" N LEU C 44 " --> pdb=" O ARG C 69 " (cutoff:3.500A) removed outlier: 5.876A pdb=" N ARG C 69 " --> pdb=" O LEU C 44 " (cutoff:3.500A) removed outlier: 4.955A pdb=" N ILE C 46 " --> pdb=" O GLN C 67 " (cutoff:3.500A) removed outlier: 6.480A pdb=" N GLN C 67 " --> pdb=" O ILE C 46 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLU C 48 " --> pdb=" O ARG C 65 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N LEU C 133 " --> pdb=" O SER C 60 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLN C 129 " --> pdb=" O CYS C 64 " (cutoff:3.500A) removed outlier: 7.630A pdb=" N VAL C 122 " --> pdb=" O VAL C 110 " (cutoff:3.500A) removed outlier: 4.661A pdb=" N VAL C 110 " --> pdb=" O VAL C 122 " (cutoff:3.500A) removed outlier: 6.749A pdb=" N LEU C 124 " --> pdb=" O SER C 108 " (cutoff:3.500A) removed outlier: 4.308A pdb=" N SER C 108 " --> pdb=" O LEU C 124 " (cutoff:3.500A) removed outlier: 7.129A pdb=" N GLU C 126 " --> pdb=" O VAL C 106 " (cutoff:3.500A) removed outlier: 8.271A pdb=" N VAL C 106 " --> pdb=" O PRO D 51 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N VAL C 110 " --> pdb=" O ALA D 47 " (cutoff:3.500A) removed outlier: 8.115A pdb=" N ALA D 47 " --> pdb=" O VAL C 110 " (cutoff:3.500A) removed outlier: 5.739A pdb=" N LEU D 28 " --> pdb=" O VAL D 42 " (cutoff:3.500A) removed outlier: 6.699A pdb=" N LEU D 44 " --> pdb=" O LEU D 28 " (cutoff:3.500A) removed outlier: 6.629A pdb=" N GLY D 30 " --> pdb=" O LEU D 44 " (cutoff:3.500A) removed outlier: 8.623A pdb=" N ILE D 46 " --> pdb=" O GLY D 30 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'C' and resid 28 through 30 removed outlier: 5.740A pdb=" N LEU C 28 " --> pdb=" O VAL C 42 " (cutoff:3.500A) removed outlier: 6.698A pdb=" N LEU C 44 " --> pdb=" O LEU C 28 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N GLY C 30 " --> pdb=" O LEU C 44 " (cutoff:3.500A) removed outlier: 8.625A pdb=" N ILE C 46 " --> pdb=" O GLY C 30 " (cutoff:3.500A) removed outlier: 5.017A pdb=" N VAL C 42 " --> pdb=" O MET C 71 " (cutoff:3.500A) removed outlier: 6.452A pdb=" N MET C 71 " --> pdb=" O VAL C 42 " (cutoff:3.500A) removed outlier: 4.950A pdb=" N LEU C 44 " --> pdb=" O ARG C 69 " (cutoff:3.500A) removed outlier: 5.876A pdb=" N ARG C 69 " --> pdb=" O LEU C 44 " (cutoff:3.500A) removed outlier: 4.955A pdb=" N ILE C 46 " --> pdb=" O GLN C 67 " (cutoff:3.500A) removed outlier: 6.480A pdb=" N GLN C 67 " --> pdb=" O ILE C 46 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLU C 48 " --> pdb=" O ARG C 65 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N LEU C 133 " --> pdb=" O SER C 60 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLN C 129 " --> pdb=" O CYS C 64 " (cutoff:3.500A) removed outlier: 7.630A pdb=" N VAL C 122 " --> pdb=" O VAL C 110 " (cutoff:3.500A) removed outlier: 4.661A pdb=" N VAL C 110 " --> pdb=" O VAL C 122 " (cutoff:3.500A) removed outlier: 6.749A pdb=" N LEU C 124 " --> pdb=" O SER C 108 " (cutoff:3.500A) removed outlier: 4.308A pdb=" N SER C 108 " --> pdb=" O LEU C 124 " (cutoff:3.500A) removed outlier: 7.129A pdb=" N GLU C 126 " --> pdb=" O VAL C 106 " (cutoff:3.500A) removed outlier: 8.271A pdb=" N VAL C 106 " --> pdb=" O PRO D 51 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N VAL C 110 " --> pdb=" O ALA D 47 " (cutoff:3.500A) removed outlier: 8.115A pdb=" N ALA D 47 " --> pdb=" O VAL C 110 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N VAL D 42 " --> pdb=" O MET D 71 " (cutoff:3.500A) removed outlier: 6.452A pdb=" N MET D 71 " --> pdb=" O VAL D 42 " (cutoff:3.500A) removed outlier: 4.950A pdb=" N LEU D 44 " --> pdb=" O ARG D 69 " (cutoff:3.500A) removed outlier: 5.876A pdb=" N ARG D 69 " --> pdb=" O LEU D 44 " (cutoff:3.500A) removed outlier: 4.955A pdb=" N ILE D 46 " --> pdb=" O GLN D 67 " (cutoff:3.500A) removed outlier: 6.480A pdb=" N GLN D 67 " --> pdb=" O ILE D 46 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLU D 48 " --> pdb=" O ARG D 65 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N LEU D 133 " --> pdb=" O SER D 60 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLN D 129 " --> pdb=" O CYS D 64 " (cutoff:3.500A) removed outlier: 7.631A pdb=" N VAL D 122 " --> pdb=" O VAL D 110 " (cutoff:3.500A) removed outlier: 4.660A pdb=" N VAL D 110 " --> pdb=" O VAL D 122 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N LEU D 124 " --> pdb=" O SER D 108 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N SER D 108 " --> pdb=" O LEU D 124 " (cutoff:3.500A) removed outlier: 7.129A pdb=" N GLU D 126 " --> pdb=" O VAL D 106 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'E' and resid 28 through 30 removed outlier: 5.739A pdb=" N LEU E 28 " --> pdb=" O VAL E 42 " (cutoff:3.500A) removed outlier: 6.699A pdb=" N LEU E 44 " --> pdb=" O LEU E 28 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N GLY E 30 " --> pdb=" O LEU E 44 " (cutoff:3.500A) removed outlier: 8.624A pdb=" N ILE E 46 " --> pdb=" O GLY E 30 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N VAL E 42 " --> pdb=" O MET E 71 " (cutoff:3.500A) removed outlier: 6.452A pdb=" N MET E 71 " --> pdb=" O VAL E 42 " (cutoff:3.500A) removed outlier: 4.950A pdb=" N LEU E 44 " --> pdb=" O ARG E 69 " (cutoff:3.500A) removed outlier: 5.876A pdb=" N ARG E 69 " --> pdb=" O LEU E 44 " (cutoff:3.500A) removed outlier: 4.955A pdb=" N ILE E 46 " --> pdb=" O GLN E 67 " (cutoff:3.500A) removed outlier: 6.481A pdb=" N GLN E 67 " --> pdb=" O ILE E 46 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLU E 48 " --> pdb=" O ARG E 65 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N LEU E 133 " --> pdb=" O SER E 60 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLN E 129 " --> pdb=" O CYS E 64 " (cutoff:3.500A) removed outlier: 7.630A pdb=" N VAL E 122 " --> pdb=" O VAL E 110 " (cutoff:3.500A) removed outlier: 4.661A pdb=" N VAL E 110 " --> pdb=" O VAL E 122 " (cutoff:3.500A) removed outlier: 6.749A pdb=" N LEU E 124 " --> pdb=" O SER E 108 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N SER E 108 " --> pdb=" O LEU E 124 " (cutoff:3.500A) removed outlier: 7.129A pdb=" N GLU E 126 " --> pdb=" O VAL E 106 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'F' and resid 28 through 30 removed outlier: 5.740A pdb=" N LEU F 28 " --> pdb=" O VAL F 42 " (cutoff:3.500A) removed outlier: 6.698A pdb=" N LEU F 44 " --> pdb=" O LEU F 28 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N GLY F 30 " --> pdb=" O LEU F 44 " (cutoff:3.500A) removed outlier: 8.623A pdb=" N ILE F 46 " --> pdb=" O GLY F 30 " (cutoff:3.500A) removed outlier: 5.017A pdb=" N VAL F 42 " --> pdb=" O MET F 71 " (cutoff:3.500A) removed outlier: 6.451A pdb=" N MET F 71 " --> pdb=" O VAL F 42 " (cutoff:3.500A) removed outlier: 4.950A pdb=" N LEU F 44 " --> pdb=" O ARG F 69 " (cutoff:3.500A) removed outlier: 5.876A pdb=" N ARG F 69 " --> pdb=" O LEU F 44 " (cutoff:3.500A) removed outlier: 4.954A pdb=" N ILE F 46 " --> pdb=" O GLN F 67 " (cutoff:3.500A) removed outlier: 6.480A pdb=" N GLN F 67 " --> pdb=" O ILE F 46 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLU F 48 " --> pdb=" O ARG F 65 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N LEU F 133 " --> pdb=" O SER F 60 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLN F 129 " --> pdb=" O CYS F 64 " (cutoff:3.500A) removed outlier: 7.631A pdb=" N VAL F 122 " --> pdb=" O VAL F 110 " (cutoff:3.500A) removed outlier: 4.660A pdb=" N VAL F 110 " --> pdb=" O VAL F 122 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N LEU F 124 " --> pdb=" O SER F 108 " (cutoff:3.500A) removed outlier: 4.308A pdb=" N SER F 108 " --> pdb=" O LEU F 124 " (cutoff:3.500A) removed outlier: 7.129A pdb=" N GLU F 126 " --> pdb=" O VAL F 106 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'S' and resid 8 through 11 removed outlier: 6.666A pdb=" N THR S 8 " --> pdb=" O PHE T 370 " (cutoff:3.500A) removed outlier: 7.162A pdb=" N VAL T 372 " --> pdb=" O THR S 8 " (cutoff:3.500A) removed outlier: 5.899A pdb=" N THR S 10 " --> pdb=" O VAL T 372 " (cutoff:3.500A) removed outlier: 8.044A pdb=" N VAL T 374 " --> pdb=" O THR S 10 " (cutoff:3.500A) removed outlier: 6.377A pdb=" N ASN T 369 " --> pdb=" O TRP h 355 " (cutoff:3.500A) removed outlier: 7.311A pdb=" N ILE h 357 " --> pdb=" O ASN T 369 " (cutoff:3.500A) removed outlier: 6.542A pdb=" N ARG T 371 " --> pdb=" O ILE h 357 " (cutoff:3.500A) removed outlier: 8.416A pdb=" N PHE h 359 " --> pdb=" O ARG T 371 " (cutoff:3.500A) removed outlier: 6.430A pdb=" N GLU T 373 " --> pdb=" O PHE h 359 " (cutoff:3.500A) removed outlier: 8.031A pdb=" N ASP h 361 " --> pdb=" O GLU T 373 " (cutoff:3.500A) removed outlier: 4.374A pdb=" N THR h 360 " --> pdb=" O ASN h 333 " (cutoff:3.500A) removed outlier: 5.550A pdb=" N ASN h 333 " --> pdb=" O THR h 360 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'S' and resid 47 through 49 removed outlier: 6.362A pdb=" N ILE S 27 " --> pdb=" O VAL S 81 " (cutoff:3.500A) removed outlier: 6.277A pdb=" N LEU S 128 " --> pdb=" O ILE S 155 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'S' and resid 32 through 33 Processing sheet with id=AF6, first strand: chain 'S' and resid 186 through 187 Processing sheet with id=AF7, first strand: chain 'g' and resid 331 through 338 removed outlier: 5.549A pdb=" N ASN g 333 " --> pdb=" O THR g 360 " (cutoff:3.500A) removed outlier: 4.374A pdb=" N THR g 360 " --> pdb=" O ASN g 333 " (cutoff:3.500A) removed outlier: 6.300A pdb=" N ASN S 369 " --> pdb=" O TRP g 355 " (cutoff:3.500A) removed outlier: 7.250A pdb=" N ILE g 357 " --> pdb=" O ASN S 369 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N ARG S 371 " --> pdb=" O ILE g 357 " (cutoff:3.500A) removed outlier: 8.378A pdb=" N PHE g 359 " --> pdb=" O ARG S 371 " (cutoff:3.500A) removed outlier: 6.381A pdb=" N GLU S 373 " --> pdb=" O PHE g 359 " (cutoff:3.500A) removed outlier: 8.041A pdb=" N ASP g 361 " --> pdb=" O GLU S 373 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'a' and resid 156 through 157 removed outlier: 5.158A pdb=" N GLU a 140 " --> pdb=" O VAL a 136 " (cutoff:3.500A) removed outlier: 5.963A pdb=" N VAL a 136 " --> pdb=" O GLU a 140 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N TYR a 142 " --> pdb=" O LEU a 134 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLU a 109 " --> pdb=" O ALA a 126 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N ALA a 128 " --> pdb=" O LEU a 107 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N LEU a 107 " --> pdb=" O ALA a 128 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N SER a 130 " --> pdb=" O GLY a 105 " (cutoff:3.500A) removed outlier: 6.926A pdb=" N GLY a 105 " --> pdb=" O SER a 130 " (cutoff:3.500A) removed outlier: 6.524A pdb=" N TYR a 132 " --> pdb=" O LEU a 103 " (cutoff:3.500A) removed outlier: 7.159A pdb=" N LEU a 103 " --> pdb=" O TYR a 132 " (cutoff:3.500A) removed outlier: 6.427A pdb=" N LEU a 134 " --> pdb=" O ALA a 101 " (cutoff:3.500A) removed outlier: 6.735A pdb=" N ALA a 101 " --> pdb=" O LEU a 134 " (cutoff:3.500A) removed outlier: 7.137A pdb=" N VAL a 136 " --> pdb=" O VAL a 99 " (cutoff:3.500A) removed outlier: 7.030A pdb=" N VAL a 99 " --> pdb=" O VAL a 136 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ALA a 101 " --> pdb=" O PHE a 85 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N ASN a 9 " --> pdb=" O SER a 88 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'b' and resid 49 through 53 removed outlier: 6.066A pdb=" N ASP b 50 " --> pdb=" O GLU b 36 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N GLU b 36 " --> pdb=" O ASP b 50 " (cutoff:3.500A) removed outlier: 4.639A pdb=" N GLY b 52 " --> pdb=" O LYS b 34 " (cutoff:3.500A) removed outlier: 6.769A pdb=" N LYS a 108 " --> pdb=" O VAL b 33 " (cutoff:3.500A) removed outlier: 9.308A pdb=" N THR b 35 " --> pdb=" O LEU a 106 " (cutoff:3.500A) removed outlier: 11.936A pdb=" N LEU a 106 " --> pdb=" O THR b 35 " (cutoff:3.500A) removed outlier: 7.030A pdb=" N VAL a 99 " --> pdb=" O VAL a 136 " (cutoff:3.500A) removed outlier: 7.137A pdb=" N VAL a 136 " --> pdb=" O VAL a 99 " (cutoff:3.500A) removed outlier: 6.735A pdb=" N ALA a 101 " --> pdb=" O LEU a 134 " (cutoff:3.500A) removed outlier: 6.427A pdb=" N LEU a 134 " --> pdb=" O ALA a 101 " (cutoff:3.500A) removed outlier: 7.159A pdb=" N LEU a 103 " --> pdb=" O TYR a 132 " (cutoff:3.500A) removed outlier: 6.524A pdb=" N TYR a 132 " --> pdb=" O LEU a 103 " (cutoff:3.500A) removed outlier: 6.926A pdb=" N GLY a 105 " --> pdb=" O SER a 130 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N SER a 130 " --> pdb=" O GLY a 105 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N LEU a 107 " --> pdb=" O ALA a 128 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N ALA a 128 " --> pdb=" O LEU a 107 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLU a 109 " --> pdb=" O ALA a 126 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N SER a 25 " --> pdb=" O SER a 61 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'a' and resid 56 through 57 removed outlier: 4.775A pdb=" N MET a 56 " --> pdb=" O VAL a 129 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLU a 109 " --> pdb=" O ALA a 126 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N ALA a 128 " --> pdb=" O LEU a 107 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N LEU a 107 " --> pdb=" O ALA a 128 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N SER a 130 " --> pdb=" O GLY a 105 " (cutoff:3.500A) removed outlier: 6.926A pdb=" N GLY a 105 " --> pdb=" O SER a 130 " (cutoff:3.500A) removed outlier: 6.524A pdb=" N TYR a 132 " --> pdb=" O LEU a 103 " (cutoff:3.500A) removed outlier: 7.159A pdb=" N LEU a 103 " --> pdb=" O TYR a 132 " (cutoff:3.500A) removed outlier: 6.427A pdb=" N LEU a 134 " --> pdb=" O ALA a 101 " (cutoff:3.500A) removed outlier: 6.735A pdb=" N ALA a 101 " --> pdb=" O LEU a 134 " (cutoff:3.500A) removed outlier: 7.137A pdb=" N VAL a 136 " --> pdb=" O VAL a 99 " (cutoff:3.500A) removed outlier: 7.030A pdb=" N VAL a 99 " --> pdb=" O VAL a 136 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ALA a 101 " --> pdb=" O PHE a 85 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N ASN a 9 " --> pdb=" O SER a 88 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'f' and resid 156 through 157 removed outlier: 5.159A pdb=" N GLU f 140 " --> pdb=" O VAL f 136 " (cutoff:3.500A) removed outlier: 5.963A pdb=" N VAL f 136 " --> pdb=" O GLU f 140 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N TYR f 142 " --> pdb=" O LEU f 134 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLU f 109 " --> pdb=" O ALA f 126 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N ALA f 128 " --> pdb=" O LEU f 107 " (cutoff:3.500A) removed outlier: 5.993A pdb=" N LEU f 107 " --> pdb=" O ALA f 128 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N SER f 130 " --> pdb=" O GLY f 105 " (cutoff:3.500A) removed outlier: 6.926A pdb=" N GLY f 105 " --> pdb=" O SER f 130 " (cutoff:3.500A) removed outlier: 6.524A pdb=" N TYR f 132 " --> pdb=" O LEU f 103 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N LEU f 103 " --> pdb=" O TYR f 132 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N LEU f 134 " --> pdb=" O ALA f 101 " (cutoff:3.500A) removed outlier: 6.735A pdb=" N ALA f 101 " --> pdb=" O LEU f 134 " (cutoff:3.500A) removed outlier: 7.137A pdb=" N VAL f 136 " --> pdb=" O VAL f 99 " (cutoff:3.500A) removed outlier: 7.030A pdb=" N VAL f 99 " --> pdb=" O VAL f 136 " (cutoff:3.500A) removed outlier: 11.965A pdb=" N LEU f 106 " --> pdb=" O THR a 35 " (cutoff:3.500A) removed outlier: 9.295A pdb=" N THR a 35 " --> pdb=" O LEU f 106 " (cutoff:3.500A) removed outlier: 6.763A pdb=" N LYS f 108 " --> pdb=" O VAL a 33 " (cutoff:3.500A) removed outlier: 4.640A pdb=" N GLY a 52 " --> pdb=" O LYS a 34 " (cutoff:3.500A) removed outlier: 6.902A pdb=" N GLU a 36 " --> pdb=" O ASP a 50 " (cutoff:3.500A) removed outlier: 6.067A pdb=" N ASP a 50 " --> pdb=" O GLU a 36 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'e' and resid 114 through 115 removed outlier: 4.057A pdb=" N SER f 25 " --> pdb=" O SER f 61 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N MET f 56 " --> pdb=" O VAL f 129 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'f' and resid 17 through 18 removed outlier: 3.965A pdb=" N ASN f 9 " --> pdb=" O SER f 88 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ALA f 101 " --> pdb=" O PHE f 85 " (cutoff:3.500A) removed outlier: 7.030A pdb=" N VAL f 99 " --> pdb=" O VAL f 136 " (cutoff:3.500A) removed outlier: 7.137A pdb=" N VAL f 136 " --> pdb=" O VAL f 99 " (cutoff:3.500A) removed outlier: 6.735A pdb=" N ALA f 101 " --> pdb=" O LEU f 134 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N LEU f 134 " --> pdb=" O ALA f 101 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N LEU f 103 " --> pdb=" O TYR f 132 " (cutoff:3.500A) removed outlier: 6.524A pdb=" N TYR f 132 " --> pdb=" O LEU f 103 " (cutoff:3.500A) removed outlier: 6.926A pdb=" N GLY f 105 " --> pdb=" O SER f 130 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N SER f 130 " --> pdb=" O GLY f 105 " (cutoff:3.500A) removed outlier: 5.993A pdb=" N LEU f 107 " --> pdb=" O ALA f 128 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N ALA f 128 " --> pdb=" O LEU f 107 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLU f 109 " --> pdb=" O ALA f 126 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N MET f 56 " --> pdb=" O VAL f 129 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'c' and resid 49 through 53 removed outlier: 6.067A pdb=" N ASP c 50 " --> pdb=" O GLU c 36 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N GLU c 36 " --> pdb=" O ASP c 50 " (cutoff:3.500A) removed outlier: 4.640A pdb=" N GLY c 52 " --> pdb=" O LYS c 34 " (cutoff:3.500A) removed outlier: 6.949A pdb=" N LYS b 108 " --> pdb=" O VAL c 33 " (cutoff:3.500A) removed outlier: 9.491A pdb=" N THR c 35 " --> pdb=" O LEU b 106 " (cutoff:3.500A) removed outlier: 12.131A pdb=" N LEU b 106 " --> pdb=" O THR c 35 " (cutoff:3.500A) removed outlier: 7.030A pdb=" N VAL b 99 " --> pdb=" O VAL b 136 " (cutoff:3.500A) removed outlier: 7.138A pdb=" N VAL b 136 " --> pdb=" O VAL b 99 " (cutoff:3.500A) removed outlier: 6.736A pdb=" N ALA b 101 " --> pdb=" O LEU b 134 " (cutoff:3.500A) removed outlier: 6.427A pdb=" N LEU b 134 " --> pdb=" O ALA b 101 " (cutoff:3.500A) removed outlier: 7.159A pdb=" N LEU b 103 " --> pdb=" O TYR b 132 " (cutoff:3.500A) removed outlier: 6.524A pdb=" N TYR b 132 " --> pdb=" O LEU b 103 " (cutoff:3.500A) removed outlier: 6.927A pdb=" N GLY b 105 " --> pdb=" O SER b 130 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N SER b 130 " --> pdb=" O GLY b 105 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N LEU b 107 " --> pdb=" O ALA b 128 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N ALA b 128 " --> pdb=" O LEU b 107 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N GLU b 109 " --> pdb=" O ALA b 126 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N TYR b 142 " --> pdb=" O LEU b 134 " (cutoff:3.500A) removed outlier: 5.963A pdb=" N VAL b 136 " --> pdb=" O GLU b 140 " (cutoff:3.500A) removed outlier: 5.159A pdb=" N GLU b 140 " --> pdb=" O VAL b 136 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'b' and resid 17 through 18 removed outlier: 3.966A pdb=" N ASN b 9 " --> pdb=" O SER b 88 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ALA b 101 " --> pdb=" O PHE b 85 " (cutoff:3.500A) removed outlier: 7.030A pdb=" N VAL b 99 " --> pdb=" O VAL b 136 " (cutoff:3.500A) removed outlier: 7.138A pdb=" N VAL b 136 " --> pdb=" O VAL b 99 " (cutoff:3.500A) removed outlier: 6.736A pdb=" N ALA b 101 " --> pdb=" O LEU b 134 " (cutoff:3.500A) removed outlier: 6.427A pdb=" N LEU b 134 " --> pdb=" O ALA b 101 " (cutoff:3.500A) removed outlier: 7.159A pdb=" N LEU b 103 " --> pdb=" O TYR b 132 " (cutoff:3.500A) removed outlier: 6.524A pdb=" N TYR b 132 " --> pdb=" O LEU b 103 " (cutoff:3.500A) removed outlier: 6.927A pdb=" N GLY b 105 " --> pdb=" O SER b 130 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N SER b 130 " --> pdb=" O GLY b 105 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N LEU b 107 " --> pdb=" O ALA b 128 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N ALA b 128 " --> pdb=" O LEU b 107 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N GLU b 109 " --> pdb=" O ALA b 126 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N SER b 25 " --> pdb=" O SER b 61 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'b' and resid 56 through 57 removed outlier: 4.775A pdb=" N MET b 56 " --> pdb=" O VAL b 129 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N GLU b 109 " --> pdb=" O ALA b 126 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N ALA b 128 " --> pdb=" O LEU b 107 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N LEU b 107 " --> pdb=" O ALA b 128 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N SER b 130 " --> pdb=" O GLY b 105 " (cutoff:3.500A) removed outlier: 6.927A pdb=" N GLY b 105 " --> pdb=" O SER b 130 " (cutoff:3.500A) removed outlier: 6.524A pdb=" N TYR b 132 " --> pdb=" O LEU b 103 " (cutoff:3.500A) removed outlier: 7.159A pdb=" N LEU b 103 " --> pdb=" O TYR b 132 " (cutoff:3.500A) removed outlier: 6.427A pdb=" N LEU b 134 " --> pdb=" O ALA b 101 " (cutoff:3.500A) removed outlier: 6.736A pdb=" N ALA b 101 " --> pdb=" O LEU b 134 " (cutoff:3.500A) removed outlier: 7.138A pdb=" N VAL b 136 " --> pdb=" O VAL b 99 " (cutoff:3.500A) removed outlier: 7.030A pdb=" N VAL b 99 " --> pdb=" O VAL b 136 " (cutoff:3.500A) removed outlier: 12.131A pdb=" N LEU b 106 " --> pdb=" O THR c 35 " (cutoff:3.500A) removed outlier: 9.491A pdb=" N THR c 35 " --> pdb=" O LEU b 106 " (cutoff:3.500A) removed outlier: 6.949A pdb=" N LYS b 108 " --> pdb=" O VAL c 33 " (cutoff:3.500A) removed outlier: 4.640A pdb=" N GLY c 52 " --> pdb=" O LYS c 34 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N GLU c 36 " --> pdb=" O ASP c 50 " (cutoff:3.500A) removed outlier: 6.067A pdb=" N ASP c 50 " --> pdb=" O GLU c 36 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain '0' and resid 156 through 157 removed outlier: 6.650A pdb=" N LEU 0 134 " --> pdb=" O VAL 0 141 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N GLU 0 143 " --> pdb=" O TYR 0 132 " (cutoff:3.500A) removed outlier: 6.644A pdb=" N TYR 0 132 " --> pdb=" O GLU 0 143 " (cutoff:3.500A) removed outlier: 4.821A pdb=" N ASP 0 145 " --> pdb=" O SER 0 130 " (cutoff:3.500A) removed outlier: 8.970A pdb=" N SER 0 130 " --> pdb=" O ASP 0 145 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N LYS 0 124 " --> pdb=" O VAL 0 110 " (cutoff:3.500A) removed outlier: 4.632A pdb=" N VAL 0 110 " --> pdb=" O LYS 0 124 " (cutoff:3.500A) removed outlier: 6.707A pdb=" N ALA 0 126 " --> pdb=" O LYS 0 108 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N LEU 0 106 " --> pdb=" O ALA 0 128 " (cutoff:3.500A) removed outlier: 6.206A pdb=" N ARG 0 104 " --> pdb=" O SER 0 130 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N TYR 0 132 " --> pdb=" O THR 0 102 " (cutoff:3.500A) removed outlier: 6.538A pdb=" N THR 0 102 " --> pdb=" O TYR 0 132 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N LEU 0 134 " --> pdb=" O VAL 0 100 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N VAL 0 100 " --> pdb=" O LEU 0 134 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N VAL 0 136 " --> pdb=" O PRO 0 98 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N ASN 0 9 " --> pdb=" O SER 0 88 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain '1' and resid 31 through 32 removed outlier: 4.316A pdb=" N VAL 0 136 " --> pdb=" O PRO 0 98 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N VAL 0 100 " --> pdb=" O LEU 0 134 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N LEU 0 134 " --> pdb=" O VAL 0 100 " (cutoff:3.500A) removed outlier: 6.538A pdb=" N THR 0 102 " --> pdb=" O TYR 0 132 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N TYR 0 132 " --> pdb=" O THR 0 102 " (cutoff:3.500A) removed outlier: 6.206A pdb=" N ARG 0 104 " --> pdb=" O SER 0 130 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N LEU 0 106 " --> pdb=" O ALA 0 128 " (cutoff:3.500A) removed outlier: 6.707A pdb=" N ALA 0 126 " --> pdb=" O LYS 0 108 " (cutoff:3.500A) removed outlier: 4.632A pdb=" N VAL 0 110 " --> pdb=" O LYS 0 124 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N LYS 0 124 " --> pdb=" O VAL 0 110 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N SER 0 25 " --> pdb=" O SER 0 61 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain '0' and resid 56 through 57 removed outlier: 4.811A pdb=" N MET 0 56 " --> pdb=" O VAL 0 129 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N LYS 0 124 " --> pdb=" O VAL 0 110 " (cutoff:3.500A) removed outlier: 4.632A pdb=" N VAL 0 110 " --> pdb=" O LYS 0 124 " (cutoff:3.500A) removed outlier: 6.707A pdb=" N ALA 0 126 " --> pdb=" O LYS 0 108 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N LEU 0 106 " --> pdb=" O ALA 0 128 " (cutoff:3.500A) removed outlier: 6.206A pdb=" N ARG 0 104 " --> pdb=" O SER 0 130 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N TYR 0 132 " --> pdb=" O THR 0 102 " (cutoff:3.500A) removed outlier: 6.538A pdb=" N THR 0 102 " --> pdb=" O TYR 0 132 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N LEU 0 134 " --> pdb=" O VAL 0 100 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N VAL 0 100 " --> pdb=" O LEU 0 134 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N VAL 0 136 " --> pdb=" O PRO 0 98 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N ASN 0 9 " --> pdb=" O SER 0 88 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain '4' and resid 114 through 115 removed outlier: 4.080A pdb=" N SER 5 25 " --> pdb=" O SER 5 61 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N LYS 5 124 " --> pdb=" O VAL 5 110 " (cutoff:3.500A) removed outlier: 4.630A pdb=" N VAL 5 110 " --> pdb=" O LYS 5 124 " (cutoff:3.500A) removed outlier: 6.708A pdb=" N ALA 5 126 " --> pdb=" O LYS 5 108 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N LEU 5 106 " --> pdb=" O ALA 5 128 " (cutoff:3.500A) removed outlier: 6.206A pdb=" N ARG 5 104 " --> pdb=" O SER 5 130 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N TYR 5 132 " --> pdb=" O THR 5 102 " (cutoff:3.500A) removed outlier: 6.537A pdb=" N THR 5 102 " --> pdb=" O TYR 5 132 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N LEU 5 134 " --> pdb=" O VAL 5 100 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N VAL 5 100 " --> pdb=" O LEU 5 134 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N VAL 5 136 " --> pdb=" O PRO 5 98 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N ASN 5 9 " --> pdb=" O SER 5 88 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain '0' and resid 31 through 32 removed outlier: 4.316A pdb=" N VAL 5 136 " --> pdb=" O PRO 5 98 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N VAL 5 100 " --> pdb=" O LEU 5 134 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N LEU 5 134 " --> pdb=" O VAL 5 100 " (cutoff:3.500A) removed outlier: 6.537A pdb=" N THR 5 102 " --> pdb=" O TYR 5 132 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N TYR 5 132 " --> pdb=" O THR 5 102 " (cutoff:3.500A) removed outlier: 6.206A pdb=" N ARG 5 104 " --> pdb=" O SER 5 130 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N LEU 5 106 " --> pdb=" O ALA 5 128 " (cutoff:3.500A) removed outlier: 6.708A pdb=" N ALA 5 126 " --> pdb=" O LYS 5 108 " (cutoff:3.500A) removed outlier: 4.630A pdb=" N VAL 5 110 " --> pdb=" O LYS 5 124 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N LYS 5 124 " --> pdb=" O VAL 5 110 " (cutoff:3.500A) removed outlier: 4.811A pdb=" N MET 5 56 " --> pdb=" O VAL 5 129 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain '5' and resid 156 through 157 removed outlier: 6.649A pdb=" N LEU 5 134 " --> pdb=" O VAL 5 141 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N GLU 5 143 " --> pdb=" O TYR 5 132 " (cutoff:3.500A) removed outlier: 6.644A pdb=" N TYR 5 132 " --> pdb=" O GLU 5 143 " (cutoff:3.500A) removed outlier: 4.820A pdb=" N ASP 5 145 " --> pdb=" O SER 5 130 " (cutoff:3.500A) removed outlier: 8.972A pdb=" N SER 5 130 " --> pdb=" O ASP 5 145 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N LYS 5 124 " --> pdb=" O VAL 5 110 " (cutoff:3.500A) removed outlier: 4.630A pdb=" N VAL 5 110 " --> pdb=" O LYS 5 124 " (cutoff:3.500A) removed outlier: 6.708A pdb=" N ALA 5 126 " --> pdb=" O LYS 5 108 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N LEU 5 106 " --> pdb=" O ALA 5 128 " (cutoff:3.500A) removed outlier: 6.206A pdb=" N ARG 5 104 " --> pdb=" O SER 5 130 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N TYR 5 132 " --> pdb=" O THR 5 102 " (cutoff:3.500A) removed outlier: 6.537A pdb=" N THR 5 102 " --> pdb=" O TYR 5 132 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N LEU 5 134 " --> pdb=" O VAL 5 100 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N VAL 5 100 " --> pdb=" O LEU 5 134 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N VAL 5 136 " --> pdb=" O PRO 5 98 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain '2' and resid 31 through 32 removed outlier: 4.316A pdb=" N VAL 1 136 " --> pdb=" O PRO 1 98 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N VAL 1 100 " --> pdb=" O LEU 1 134 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N LEU 1 134 " --> pdb=" O VAL 1 100 " (cutoff:3.500A) removed outlier: 6.537A pdb=" N THR 1 102 " --> pdb=" O TYR 1 132 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N TYR 1 132 " --> pdb=" O THR 1 102 " (cutoff:3.500A) removed outlier: 6.206A pdb=" N ARG 1 104 " --> pdb=" O SER 1 130 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N LEU 1 106 " --> pdb=" O ALA 1 128 " (cutoff:3.500A) removed outlier: 6.708A pdb=" N ALA 1 126 " --> pdb=" O LYS 1 108 " (cutoff:3.500A) removed outlier: 4.631A pdb=" N VAL 1 110 " --> pdb=" O LYS 1 124 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N LYS 1 124 " --> pdb=" O VAL 1 110 " (cutoff:3.500A) removed outlier: 8.971A pdb=" N SER 1 130 " --> pdb=" O ASP 1 145 " (cutoff:3.500A) removed outlier: 4.822A pdb=" N ASP 1 145 " --> pdb=" O SER 1 130 " (cutoff:3.500A) removed outlier: 6.644A pdb=" N TYR 1 132 " --> pdb=" O GLU 1 143 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N GLU 1 143 " --> pdb=" O TYR 1 132 " (cutoff:3.500A) removed outlier: 6.649A pdb=" N LEU 1 134 " --> pdb=" O VAL 1 141 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain '1' and resid 17 through 18 removed outlier: 4.041A pdb=" N ASN 1 9 " --> pdb=" O SER 1 88 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N VAL 1 136 " --> pdb=" O PRO 1 98 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N VAL 1 100 " --> pdb=" O LEU 1 134 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N LEU 1 134 " --> pdb=" O VAL 1 100 " (cutoff:3.500A) removed outlier: 6.537A pdb=" N THR 1 102 " --> pdb=" O TYR 1 132 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N TYR 1 132 " --> pdb=" O THR 1 102 " (cutoff:3.500A) removed outlier: 6.206A pdb=" N ARG 1 104 " --> pdb=" O SER 1 130 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N LEU 1 106 " --> pdb=" O ALA 1 128 " (cutoff:3.500A) removed outlier: 6.708A pdb=" N ALA 1 126 " --> pdb=" O LYS 1 108 " (cutoff:3.500A) removed outlier: 4.631A pdb=" N VAL 1 110 " --> pdb=" O LYS 1 124 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N LYS 1 124 " --> pdb=" O VAL 1 110 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N SER 1 25 " --> pdb=" O SER 1 61 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain '1' and resid 56 through 57 removed outlier: 4.811A pdb=" N MET 1 56 " --> pdb=" O VAL 1 129 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N LYS 1 124 " --> pdb=" O VAL 1 110 " (cutoff:3.500A) removed outlier: 4.631A pdb=" N VAL 1 110 " --> pdb=" O LYS 1 124 " (cutoff:3.500A) removed outlier: 6.708A pdb=" N ALA 1 126 " --> pdb=" O LYS 1 108 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N LEU 1 106 " --> pdb=" O ALA 1 128 " (cutoff:3.500A) removed outlier: 6.206A pdb=" N ARG 1 104 " --> pdb=" O SER 1 130 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N TYR 1 132 " --> pdb=" O THR 1 102 " (cutoff:3.500A) removed outlier: 6.537A pdb=" N THR 1 102 " --> pdb=" O TYR 1 132 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N LEU 1 134 " --> pdb=" O VAL 1 100 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N VAL 1 100 " --> pdb=" O LEU 1 134 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N VAL 1 136 " --> pdb=" O PRO 1 98 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'e' and resid 17 through 18 removed outlier: 3.965A pdb=" N ASN e 9 " --> pdb=" O SER e 88 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ALA e 101 " --> pdb=" O PHE e 85 " (cutoff:3.500A) removed outlier: 7.030A pdb=" N VAL e 99 " --> pdb=" O VAL e 136 " (cutoff:3.500A) removed outlier: 7.137A pdb=" N VAL e 136 " --> pdb=" O VAL e 99 " (cutoff:3.500A) removed outlier: 6.736A pdb=" N ALA e 101 " --> pdb=" O LEU e 134 " (cutoff:3.500A) removed outlier: 6.427A pdb=" N LEU e 134 " --> pdb=" O ALA e 101 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N LEU e 103 " --> pdb=" O TYR e 132 " (cutoff:3.500A) removed outlier: 6.524A pdb=" N TYR e 132 " --> pdb=" O LEU e 103 " (cutoff:3.500A) removed outlier: 6.927A pdb=" N GLY e 105 " --> pdb=" O SER e 130 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N SER e 130 " --> pdb=" O GLY e 105 " (cutoff:3.500A) removed outlier: 5.993A pdb=" N LEU e 107 " --> pdb=" O ALA e 128 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N ALA e 128 " --> pdb=" O LEU e 107 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLU e 109 " --> pdb=" O ALA e 126 " (cutoff:3.500A) removed outlier: 4.776A pdb=" N MET e 56 " --> pdb=" O VAL e 129 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'e' and resid 25 through 26 removed outlier: 4.059A pdb=" N SER e 25 " --> pdb=" O SER e 61 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLU e 109 " --> pdb=" O ALA e 126 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N ALA e 128 " --> pdb=" O LEU e 107 " (cutoff:3.500A) removed outlier: 5.993A pdb=" N LEU e 107 " --> pdb=" O ALA e 128 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N SER e 130 " --> pdb=" O GLY e 105 " (cutoff:3.500A) removed outlier: 6.927A pdb=" N GLY e 105 " --> pdb=" O SER e 130 " (cutoff:3.500A) removed outlier: 6.524A pdb=" N TYR e 132 " --> pdb=" O LEU e 103 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N LEU e 103 " --> pdb=" O TYR e 132 " (cutoff:3.500A) removed outlier: 6.427A pdb=" N LEU e 134 " --> pdb=" O ALA e 101 " (cutoff:3.500A) removed outlier: 6.736A pdb=" N ALA e 101 " --> pdb=" O LEU e 134 " (cutoff:3.500A) removed outlier: 7.137A pdb=" N VAL e 136 " --> pdb=" O VAL e 99 " (cutoff:3.500A) removed outlier: 7.030A pdb=" N VAL e 99 " --> pdb=" O VAL e 136 " (cutoff:3.500A) removed outlier: 12.025A pdb=" N LEU e 106 " --> pdb=" O THR f 35 " (cutoff:3.500A) removed outlier: 9.388A pdb=" N THR f 35 " --> pdb=" O LEU e 106 " (cutoff:3.500A) removed outlier: 6.852A pdb=" N LYS e 108 " --> pdb=" O VAL f 33 " (cutoff:3.500A) removed outlier: 4.640A pdb=" N GLY f 52 " --> pdb=" O LYS f 34 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N GLU f 36 " --> pdb=" O ASP f 50 " (cutoff:3.500A) removed outlier: 6.067A pdb=" N ASP f 50 " --> pdb=" O GLU f 36 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'e' and resid 156 through 157 removed outlier: 5.159A pdb=" N GLU e 140 " --> pdb=" O VAL e 136 " (cutoff:3.500A) removed outlier: 5.963A pdb=" N VAL e 136 " --> pdb=" O GLU e 140 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N TYR e 142 " --> pdb=" O LEU e 134 " (cutoff:3.500A) removed outlier: 4.776A pdb=" N MET e 56 " --> pdb=" O VAL e 129 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'f' and resid 49 through 53 removed outlier: 6.067A pdb=" N ASP f 50 " --> pdb=" O GLU f 36 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N GLU f 36 " --> pdb=" O ASP f 50 " (cutoff:3.500A) removed outlier: 4.640A pdb=" N GLY f 52 " --> pdb=" O LYS f 34 " (cutoff:3.500A) removed outlier: 6.852A pdb=" N LYS e 108 " --> pdb=" O VAL f 33 " (cutoff:3.500A) removed outlier: 9.388A pdb=" N THR f 35 " --> pdb=" O LEU e 106 " (cutoff:3.500A) removed outlier: 12.025A pdb=" N LEU e 106 " --> pdb=" O THR f 35 " (cutoff:3.500A) removed outlier: 7.030A pdb=" N VAL e 99 " --> pdb=" O VAL e 136 " (cutoff:3.500A) removed outlier: 7.137A pdb=" N VAL e 136 " --> pdb=" O VAL e 99 " (cutoff:3.500A) removed outlier: 6.736A pdb=" N ALA e 101 " --> pdb=" O LEU e 134 " (cutoff:3.500A) removed outlier: 6.427A pdb=" N LEU e 134 " --> pdb=" O ALA e 101 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N LEU e 103 " --> pdb=" O TYR e 132 " (cutoff:3.500A) removed outlier: 6.524A pdb=" N TYR e 132 " --> pdb=" O LEU e 103 " (cutoff:3.500A) removed outlier: 6.927A pdb=" N GLY e 105 " --> pdb=" O SER e 130 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N SER e 130 " --> pdb=" O GLY e 105 " (cutoff:3.500A) removed outlier: 5.993A pdb=" N LEU e 107 " --> pdb=" O ALA e 128 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N ALA e 128 " --> pdb=" O LEU e 107 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLU e 109 " --> pdb=" O ALA e 126 " (cutoff:3.500A) removed outlier: 4.776A pdb=" N MET e 56 " --> pdb=" O VAL e 129 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'd' and resid 156 through 157 removed outlier: 5.160A pdb=" N GLU d 140 " --> pdb=" O VAL d 136 " (cutoff:3.500A) removed outlier: 5.964A pdb=" N VAL d 136 " --> pdb=" O GLU d 140 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N TYR d 142 " --> pdb=" O LEU d 134 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLU d 109 " --> pdb=" O ALA d 126 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N ALA d 128 " --> pdb=" O LEU d 107 " (cutoff:3.500A) removed outlier: 5.993A pdb=" N LEU d 107 " --> pdb=" O ALA d 128 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N SER d 130 " --> pdb=" O GLY d 105 " (cutoff:3.500A) removed outlier: 6.927A pdb=" N GLY d 105 " --> pdb=" O SER d 130 " (cutoff:3.500A) removed outlier: 6.523A pdb=" N TYR d 132 " --> pdb=" O LEU d 103 " (cutoff:3.500A) removed outlier: 7.159A pdb=" N LEU d 103 " --> pdb=" O TYR d 132 " (cutoff:3.500A) removed outlier: 6.427A pdb=" N LEU d 134 " --> pdb=" O ALA d 101 " (cutoff:3.500A) removed outlier: 6.736A pdb=" N ALA d 101 " --> pdb=" O LEU d 134 " (cutoff:3.500A) removed outlier: 7.138A pdb=" N VAL d 136 " --> pdb=" O VAL d 99 " (cutoff:3.500A) removed outlier: 7.030A pdb=" N VAL d 99 " --> pdb=" O VAL d 136 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ALA d 101 " --> pdb=" O PHE d 85 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N ASN d 9 " --> pdb=" O SER d 88 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'd' and resid 56 through 57 removed outlier: 4.775A pdb=" N MET d 56 " --> pdb=" O VAL d 129 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLU d 109 " --> pdb=" O ALA d 126 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N ALA d 128 " --> pdb=" O LEU d 107 " (cutoff:3.500A) removed outlier: 5.993A pdb=" N LEU d 107 " --> pdb=" O ALA d 128 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N SER d 130 " --> pdb=" O GLY d 105 " (cutoff:3.500A) removed outlier: 6.927A pdb=" N GLY d 105 " --> pdb=" O SER d 130 " (cutoff:3.500A) removed outlier: 6.523A pdb=" N TYR d 132 " --> pdb=" O LEU d 103 " (cutoff:3.500A) removed outlier: 7.159A pdb=" N LEU d 103 " --> pdb=" O TYR d 132 " (cutoff:3.500A) removed outlier: 6.427A pdb=" N LEU d 134 " --> pdb=" O ALA d 101 " (cutoff:3.500A) removed outlier: 6.736A pdb=" N ALA d 101 " --> pdb=" O LEU d 134 " (cutoff:3.500A) removed outlier: 7.138A pdb=" N VAL d 136 " --> pdb=" O VAL d 99 " (cutoff:3.500A) removed outlier: 7.030A pdb=" N VAL d 99 " --> pdb=" O VAL d 136 " (cutoff:3.500A) removed outlier: 11.947A pdb=" N LEU d 106 " --> pdb=" O THR e 35 " (cutoff:3.500A) removed outlier: 9.315A pdb=" N THR e 35 " --> pdb=" O LEU d 106 " (cutoff:3.500A) removed outlier: 6.784A pdb=" N LYS d 108 " --> pdb=" O VAL e 33 " (cutoff:3.500A) removed outlier: 4.639A pdb=" N GLY e 52 " --> pdb=" O LYS e 34 " (cutoff:3.500A) removed outlier: 6.902A pdb=" N GLU e 36 " --> pdb=" O ASP e 50 " (cutoff:3.500A) removed outlier: 6.067A pdb=" N ASP e 50 " --> pdb=" O GLU e 36 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'c' and resid 114 through 115 removed outlier: 4.058A pdb=" N SER d 25 " --> pdb=" O SER d 61 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N MET d 56 " --> pdb=" O VAL d 129 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'c' and resid 156 through 157 removed outlier: 5.159A pdb=" N GLU c 140 " --> pdb=" O VAL c 136 " (cutoff:3.500A) removed outlier: 5.963A pdb=" N VAL c 136 " --> pdb=" O GLU c 140 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N TYR c 142 " --> pdb=" O LEU c 134 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLU c 109 " --> pdb=" O ALA c 126 " (cutoff:3.500A) removed outlier: 6.749A pdb=" N ALA c 128 " --> pdb=" O LEU c 107 " (cutoff:3.500A) removed outlier: 5.993A pdb=" N LEU c 107 " --> pdb=" O ALA c 128 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N SER c 130 " --> pdb=" O GLY c 105 " (cutoff:3.500A) removed outlier: 6.926A pdb=" N GLY c 105 " --> pdb=" O SER c 130 " (cutoff:3.500A) removed outlier: 6.524A pdb=" N TYR c 132 " --> pdb=" O LEU c 103 " (cutoff:3.500A) removed outlier: 7.159A pdb=" N LEU c 103 " --> pdb=" O TYR c 132 " (cutoff:3.500A) removed outlier: 6.427A pdb=" N LEU c 134 " --> pdb=" O ALA c 101 " (cutoff:3.500A) removed outlier: 6.735A pdb=" N ALA c 101 " --> pdb=" O LEU c 134 " (cutoff:3.500A) removed outlier: 7.138A pdb=" N VAL c 136 " --> pdb=" O VAL c 99 " (cutoff:3.500A) removed outlier: 7.030A pdb=" N VAL c 99 " --> pdb=" O VAL c 136 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ALA c 101 " --> pdb=" O PHE c 85 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N ASN c 9 " --> pdb=" O SER c 88 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'c' and resid 56 through 57 removed outlier: 4.775A pdb=" N MET c 56 " --> pdb=" O VAL c 129 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLU c 109 " --> pdb=" O ALA c 126 " (cutoff:3.500A) removed outlier: 6.749A pdb=" N ALA c 128 " --> pdb=" O LEU c 107 " (cutoff:3.500A) removed outlier: 5.993A pdb=" N LEU c 107 " --> pdb=" O ALA c 128 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N SER c 130 " --> pdb=" O GLY c 105 " (cutoff:3.500A) removed outlier: 6.926A pdb=" N GLY c 105 " --> pdb=" O SER c 130 " (cutoff:3.500A) removed outlier: 6.524A pdb=" N TYR c 132 " --> pdb=" O LEU c 103 " (cutoff:3.500A) removed outlier: 7.159A pdb=" N LEU c 103 " --> pdb=" O TYR c 132 " (cutoff:3.500A) removed outlier: 6.427A pdb=" N LEU c 134 " --> pdb=" O ALA c 101 " (cutoff:3.500A) removed outlier: 6.735A pdb=" N ALA c 101 " --> pdb=" O LEU c 134 " (cutoff:3.500A) removed outlier: 7.138A pdb=" N VAL c 136 " --> pdb=" O VAL c 99 " (cutoff:3.500A) removed outlier: 7.030A pdb=" N VAL c 99 " --> pdb=" O VAL c 136 " (cutoff:3.500A) removed outlier: 12.027A pdb=" N LEU c 106 " --> pdb=" O THR d 35 " (cutoff:3.500A) removed outlier: 9.373A pdb=" N THR d 35 " --> pdb=" O LEU c 106 " (cutoff:3.500A) removed outlier: 6.848A pdb=" N LYS c 108 " --> pdb=" O VAL d 33 " (cutoff:3.500A) removed outlier: 4.640A pdb=" N GLY d 52 " --> pdb=" O LYS d 34 " (cutoff:3.500A) removed outlier: 6.902A pdb=" N GLU d 36 " --> pdb=" O ASP d 50 " (cutoff:3.500A) removed outlier: 6.066A pdb=" N ASP d 50 " --> pdb=" O GLU d 36 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'b' and resid 114 through 115 removed outlier: 4.058A pdb=" N SER c 25 " --> pdb=" O SER c 61 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLU c 109 " --> pdb=" O ALA c 126 " (cutoff:3.500A) removed outlier: 6.749A pdb=" N ALA c 128 " --> pdb=" O LEU c 107 " (cutoff:3.500A) removed outlier: 5.993A pdb=" N LEU c 107 " --> pdb=" O ALA c 128 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N SER c 130 " --> pdb=" O GLY c 105 " (cutoff:3.500A) removed outlier: 6.926A pdb=" N GLY c 105 " --> pdb=" O SER c 130 " (cutoff:3.500A) removed outlier: 6.524A pdb=" N TYR c 132 " --> pdb=" O LEU c 103 " (cutoff:3.500A) removed outlier: 7.159A pdb=" N LEU c 103 " --> pdb=" O TYR c 132 " (cutoff:3.500A) removed outlier: 6.427A pdb=" N LEU c 134 " --> pdb=" O ALA c 101 " (cutoff:3.500A) removed outlier: 6.735A pdb=" N ALA c 101 " --> pdb=" O LEU c 134 " (cutoff:3.500A) removed outlier: 7.138A pdb=" N VAL c 136 " --> pdb=" O VAL c 99 " (cutoff:3.500A) removed outlier: 7.030A pdb=" N VAL c 99 " --> pdb=" O VAL c 136 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ALA c 101 " --> pdb=" O PHE c 85 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N ASN c 9 " --> pdb=" O SER c 88 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'm' and resid 17 through 18 removed outlier: 3.945A pdb=" N ASN m 9 " --> pdb=" O SER m 88 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N GLY m 83 " --> pdb=" O LEU m 103 " (cutoff:3.500A) removed outlier: 6.966A pdb=" N VAL m 99 " --> pdb=" O VAL m 136 " (cutoff:3.500A) removed outlier: 7.089A pdb=" N VAL m 136 " --> pdb=" O VAL m 99 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N ALA m 101 " --> pdb=" O LEU m 134 " (cutoff:3.500A) removed outlier: 6.544A pdb=" N LEU m 134 " --> pdb=" O ALA m 101 " (cutoff:3.500A) removed outlier: 7.125A pdb=" N LEU m 103 " --> pdb=" O TYR m 132 " (cutoff:3.500A) removed outlier: 6.294A pdb=" N TYR m 132 " --> pdb=" O LEU m 103 " (cutoff:3.500A) removed outlier: 6.886A pdb=" N GLY m 105 " --> pdb=" O SER m 130 " (cutoff:3.500A) removed outlier: 6.089A pdb=" N SER m 130 " --> pdb=" O GLY m 105 " (cutoff:3.500A) removed outlier: 6.161A pdb=" N LEU m 107 " --> pdb=" O ALA m 128 " (cutoff:3.500A) removed outlier: 6.627A pdb=" N ALA m 128 " --> pdb=" O LEU m 107 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'm' and resid 123 through 136 current: chain 'n' and resid 49 through 53 Processing sheet with id=AJ1, first strand: chain 'm' and resid 156 through 157 removed outlier: 3.520A pdb=" N VAL m 156 " --> pdb=" O ILE m 153 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N LEU m 134 " --> pdb=" O VAL m 141 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N GLU m 143 " --> pdb=" O TYR m 132 " (cutoff:3.500A) removed outlier: 6.625A pdb=" N TYR m 132 " --> pdb=" O GLU m 143 " (cutoff:3.500A) removed outlier: 4.870A pdb=" N ASP m 145 " --> pdb=" O SER m 130 " (cutoff:3.500A) removed outlier: 9.067A pdb=" N SER m 130 " --> pdb=" O ASP m 145 " (cutoff:3.500A) removed outlier: 6.627A pdb=" N ALA m 128 " --> pdb=" O LEU m 107 " (cutoff:3.500A) removed outlier: 6.161A pdb=" N LEU m 107 " --> pdb=" O ALA m 128 " (cutoff:3.500A) removed outlier: 6.089A pdb=" N SER m 130 " --> pdb=" O GLY m 105 " (cutoff:3.500A) removed outlier: 6.886A pdb=" N GLY m 105 " --> pdb=" O SER m 130 " (cutoff:3.500A) removed outlier: 6.294A pdb=" N TYR m 132 " --> pdb=" O LEU m 103 " (cutoff:3.500A) removed outlier: 7.125A pdb=" N LEU m 103 " --> pdb=" O TYR m 132 " (cutoff:3.500A) removed outlier: 6.544A pdb=" N LEU m 134 " --> pdb=" O ALA m 101 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N ALA m 101 " --> pdb=" O LEU m 134 " (cutoff:3.500A) removed outlier: 7.089A pdb=" N VAL m 136 " --> pdb=" O VAL m 99 " (cutoff:3.500A) removed outlier: 6.966A pdb=" N VAL m 99 " --> pdb=" O VAL m 136 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'm' and resid 97 through 111 current: chain 'm' and resid 25 through 27 Processing sheet with id=AJ2, first strand: chain 'm' and resid 49 through 53 removed outlier: 6.198A pdb=" N ASP m 50 " --> pdb=" O GLU m 36 " (cutoff:3.500A) removed outlier: 6.621A pdb=" N GLU m 36 " --> pdb=" O ASP m 50 " (cutoff:3.500A) removed outlier: 4.710A pdb=" N GLY m 52 " --> pdb=" O LYS m 34 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N LYS r 108 " --> pdb=" O VAL m 33 " (cutoff:3.500A) removed outlier: 9.221A pdb=" N THR m 35 " --> pdb=" O LEU r 106 " (cutoff:3.500A) removed outlier: 12.302A pdb=" N LEU r 106 " --> pdb=" O THR m 35 " (cutoff:3.500A) removed outlier: 6.965A pdb=" N VAL r 99 " --> pdb=" O VAL r 136 " (cutoff:3.500A) removed outlier: 7.089A pdb=" N VAL r 136 " --> pdb=" O VAL r 99 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N ALA r 101 " --> pdb=" O LEU r 134 " (cutoff:3.500A) removed outlier: 6.544A pdb=" N LEU r 134 " --> pdb=" O ALA r 101 " (cutoff:3.500A) removed outlier: 7.124A pdb=" N LEU r 103 " --> pdb=" O TYR r 132 " (cutoff:3.500A) removed outlier: 6.294A pdb=" N TYR r 132 " --> pdb=" O LEU r 103 " (cutoff:3.500A) removed outlier: 6.885A pdb=" N GLY r 105 " --> pdb=" O SER r 130 " (cutoff:3.500A) removed outlier: 6.089A pdb=" N SER r 130 " --> pdb=" O GLY r 105 " (cutoff:3.500A) removed outlier: 6.160A pdb=" N LEU r 107 " --> pdb=" O ALA r 128 " (cutoff:3.500A) removed outlier: 6.627A pdb=" N ALA r 128 " --> pdb=" O LEU r 107 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'r' and resid 123 through 136 current: chain 'r' and resid 7 through 14 Processing sheet with id=AJ3, first strand: chain 'q' and resid 114 through 115 removed outlier: 4.238A pdb=" N SER r 25 " --> pdb=" O SER r 61 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N LYS r 59 " --> pdb=" O THR r 27 " (cutoff:3.500A) removed outlier: 4.831A pdb=" N MET r 56 " --> pdb=" O VAL r 129 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N VAL r 127 " --> pdb=" O ALA r 58 " (cutoff:3.500A) removed outlier: 6.627A pdb=" N ALA r 128 " --> pdb=" O LEU r 107 " (cutoff:3.500A) removed outlier: 6.160A pdb=" N LEU r 107 " --> pdb=" O ALA r 128 " (cutoff:3.500A) removed outlier: 6.089A pdb=" N SER r 130 " --> pdb=" O GLY r 105 " (cutoff:3.500A) removed outlier: 6.885A pdb=" N GLY r 105 " --> pdb=" O SER r 130 " (cutoff:3.500A) removed outlier: 6.294A pdb=" N TYR r 132 " --> pdb=" O LEU r 103 " (cutoff:3.500A) removed outlier: 7.124A pdb=" N LEU r 103 " --> pdb=" O TYR r 132 " (cutoff:3.500A) removed outlier: 6.544A pdb=" N LEU r 134 " --> pdb=" O ALA r 101 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N ALA r 101 " --> pdb=" O LEU r 134 " (cutoff:3.500A) removed outlier: 7.089A pdb=" N VAL r 136 " --> pdb=" O VAL r 99 " (cutoff:3.500A) removed outlier: 6.965A pdb=" N VAL r 99 " --> pdb=" O VAL r 136 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'r' and resid 97 through 111 current: chain 'r' and resid 150 through 153 removed outlier: 3.520A pdb=" N VAL r 156 " --> pdb=" O ILE r 153 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'm' and resid 114 through 115 removed outlier: 4.239A pdb=" N SER n 25 " --> pdb=" O SER n 61 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N LYS n 59 " --> pdb=" O THR n 27 " (cutoff:3.500A) removed outlier: 4.831A pdb=" N MET n 56 " --> pdb=" O VAL n 129 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N VAL n 127 " --> pdb=" O ALA n 58 " (cutoff:3.500A) removed outlier: 6.627A pdb=" N ALA n 128 " --> pdb=" O LEU n 107 " (cutoff:3.500A) removed outlier: 6.160A pdb=" N LEU n 107 " --> pdb=" O ALA n 128 " (cutoff:3.500A) removed outlier: 6.089A pdb=" N SER n 130 " --> pdb=" O GLY n 105 " (cutoff:3.500A) removed outlier: 6.886A pdb=" N GLY n 105 " --> pdb=" O SER n 130 " (cutoff:3.500A) removed outlier: 6.295A pdb=" N TYR n 132 " --> pdb=" O LEU n 103 " (cutoff:3.500A) removed outlier: 7.124A pdb=" N LEU n 103 " --> pdb=" O TYR n 132 " (cutoff:3.500A) removed outlier: 6.544A pdb=" N LEU n 134 " --> pdb=" O ALA n 101 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N ALA n 101 " --> pdb=" O LEU n 134 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N VAL n 136 " --> pdb=" O VAL n 99 " (cutoff:3.500A) removed outlier: 6.967A pdb=" N VAL n 99 " --> pdb=" O VAL n 136 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'n' and resid 97 through 111 current: chain 'n' and resid 150 through 153 removed outlier: 3.521A pdb=" N VAL n 156 " --> pdb=" O ILE n 153 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'n' and resid 17 through 18 removed outlier: 3.944A pdb=" N ASN n 9 " --> pdb=" O SER n 88 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N GLY n 83 " --> pdb=" O LEU n 103 " (cutoff:3.500A) removed outlier: 6.967A pdb=" N VAL n 99 " --> pdb=" O VAL n 136 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N VAL n 136 " --> pdb=" O VAL n 99 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N ALA n 101 " --> pdb=" O LEU n 134 " (cutoff:3.500A) removed outlier: 6.544A pdb=" N LEU n 134 " --> pdb=" O ALA n 101 " (cutoff:3.500A) removed outlier: 7.124A pdb=" N LEU n 103 " --> pdb=" O TYR n 132 " (cutoff:3.500A) removed outlier: 6.295A pdb=" N TYR n 132 " --> pdb=" O LEU n 103 " (cutoff:3.500A) removed outlier: 6.886A pdb=" N GLY n 105 " --> pdb=" O SER n 130 " (cutoff:3.500A) removed outlier: 6.089A pdb=" N SER n 130 " --> pdb=" O GLY n 105 " (cutoff:3.500A) removed outlier: 6.160A pdb=" N LEU n 107 " --> pdb=" O ALA n 128 " (cutoff:3.500A) removed outlier: 6.627A pdb=" N ALA n 128 " --> pdb=" O LEU n 107 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'n' and resid 123 through 136 current: chain 'o' and resid 49 through 53 Processing sheet with id=AJ6, first strand: chain 'n' and resid 114 through 115 removed outlier: 4.239A pdb=" N SER o 25 " --> pdb=" O SER o 61 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N LYS o 59 " --> pdb=" O THR o 27 " (cutoff:3.500A) removed outlier: 4.830A pdb=" N MET o 56 " --> pdb=" O VAL o 129 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N VAL o 127 " --> pdb=" O ALA o 58 " (cutoff:3.500A) removed outlier: 6.627A pdb=" N ALA o 128 " --> pdb=" O LEU o 107 " (cutoff:3.500A) removed outlier: 6.160A pdb=" N LEU o 107 " --> pdb=" O ALA o 128 " (cutoff:3.500A) removed outlier: 6.090A pdb=" N SER o 130 " --> pdb=" O GLY o 105 " (cutoff:3.500A) removed outlier: 6.886A pdb=" N GLY o 105 " --> pdb=" O SER o 130 " (cutoff:3.500A) removed outlier: 6.294A pdb=" N TYR o 132 " --> pdb=" O LEU o 103 " (cutoff:3.500A) removed outlier: 7.125A pdb=" N LEU o 103 " --> pdb=" O TYR o 132 " (cutoff:3.500A) removed outlier: 6.545A pdb=" N LEU o 134 " --> pdb=" O ALA o 101 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N ALA o 101 " --> pdb=" O LEU o 134 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N VAL o 136 " --> pdb=" O VAL o 99 " (cutoff:3.500A) removed outlier: 6.966A pdb=" N VAL o 99 " --> pdb=" O VAL o 136 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'o' and resid 97 through 111 current: chain 'o' and resid 150 through 153 removed outlier: 3.521A pdb=" N VAL o 156 " --> pdb=" O ILE o 153 " (cutoff:3.500A) Processing sheet with id=AJ7, first strand: chain 'o' and resid 17 through 18 removed outlier: 3.944A pdb=" N ASN o 9 " --> pdb=" O SER o 88 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N GLY o 83 " --> pdb=" O LEU o 103 " (cutoff:3.500A) removed outlier: 6.966A pdb=" N VAL o 99 " --> pdb=" O VAL o 136 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N VAL o 136 " --> pdb=" O VAL o 99 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N ALA o 101 " --> pdb=" O LEU o 134 " (cutoff:3.500A) removed outlier: 6.545A pdb=" N LEU o 134 " --> pdb=" O ALA o 101 " (cutoff:3.500A) removed outlier: 7.125A pdb=" N LEU o 103 " --> pdb=" O TYR o 132 " (cutoff:3.500A) removed outlier: 6.294A pdb=" N TYR o 132 " --> pdb=" O LEU o 103 " (cutoff:3.500A) removed outlier: 6.886A pdb=" N GLY o 105 " --> pdb=" O SER o 130 " (cutoff:3.500A) removed outlier: 6.090A pdb=" N SER o 130 " --> pdb=" O GLY o 105 " (cutoff:3.500A) removed outlier: 6.160A pdb=" N LEU o 107 " --> pdb=" O ALA o 128 " (cutoff:3.500A) removed outlier: 6.627A pdb=" N ALA o 128 " --> pdb=" O LEU o 107 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'o' and resid 123 through 136 current: chain 'p' and resid 49 through 53 Processing sheet with id=AJ8, first strand: chain '3' and resid 31 through 32 removed outlier: 4.317A pdb=" N VAL 2 136 " --> pdb=" O PRO 2 98 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N VAL 2 100 " --> pdb=" O LEU 2 134 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N LEU 2 134 " --> pdb=" O VAL 2 100 " (cutoff:3.500A) removed outlier: 6.538A pdb=" N THR 2 102 " --> pdb=" O TYR 2 132 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N TYR 2 132 " --> pdb=" O THR 2 102 " (cutoff:3.500A) removed outlier: 6.206A pdb=" N ARG 2 104 " --> pdb=" O SER 2 130 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N LEU 2 106 " --> pdb=" O ALA 2 128 " (cutoff:3.500A) removed outlier: 6.707A pdb=" N ALA 2 126 " --> pdb=" O LYS 2 108 " (cutoff:3.500A) removed outlier: 4.631A pdb=" N VAL 2 110 " --> pdb=" O LYS 2 124 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N LYS 2 124 " --> pdb=" O VAL 2 110 " (cutoff:3.500A) removed outlier: 8.971A pdb=" N SER 2 130 " --> pdb=" O ASP 2 145 " (cutoff:3.500A) removed outlier: 4.822A pdb=" N ASP 2 145 " --> pdb=" O SER 2 130 " (cutoff:3.500A) removed outlier: 6.644A pdb=" N TYR 2 132 " --> pdb=" O GLU 2 143 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N GLU 2 143 " --> pdb=" O TYR 2 132 " (cutoff:3.500A) removed outlier: 6.649A pdb=" N LEU 2 134 " --> pdb=" O VAL 2 141 " (cutoff:3.500A) Processing sheet with id=AJ9, first strand: chain '2' and resid 17 through 18 removed outlier: 4.042A pdb=" N ASN 2 9 " --> pdb=" O SER 2 88 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N VAL 2 136 " --> pdb=" O PRO 2 98 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N VAL 2 100 " --> pdb=" O LEU 2 134 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N LEU 2 134 " --> pdb=" O VAL 2 100 " (cutoff:3.500A) removed outlier: 6.538A pdb=" N THR 2 102 " --> pdb=" O TYR 2 132 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N TYR 2 132 " --> pdb=" O THR 2 102 " (cutoff:3.500A) removed outlier: 6.206A pdb=" N ARG 2 104 " --> pdb=" O SER 2 130 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N LEU 2 106 " --> pdb=" O ALA 2 128 " (cutoff:3.500A) removed outlier: 6.707A pdb=" N ALA 2 126 " --> pdb=" O LYS 2 108 " (cutoff:3.500A) removed outlier: 4.631A pdb=" N VAL 2 110 " --> pdb=" O LYS 2 124 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N LYS 2 124 " --> pdb=" O VAL 2 110 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N SER 2 25 " --> pdb=" O SER 2 61 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain '2' and resid 56 through 57 removed outlier: 4.812A pdb=" N MET 2 56 " --> pdb=" O VAL 2 129 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N LYS 2 124 " --> pdb=" O VAL 2 110 " (cutoff:3.500A) removed outlier: 4.631A pdb=" N VAL 2 110 " --> pdb=" O LYS 2 124 " (cutoff:3.500A) removed outlier: 6.707A pdb=" N ALA 2 126 " --> pdb=" O LYS 2 108 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N LEU 2 106 " --> pdb=" O ALA 2 128 " (cutoff:3.500A) removed outlier: 6.206A pdb=" N ARG 2 104 " --> pdb=" O SER 2 130 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N TYR 2 132 " --> pdb=" O THR 2 102 " (cutoff:3.500A) removed outlier: 6.538A pdb=" N THR 2 102 " --> pdb=" O TYR 2 132 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N LEU 2 134 " --> pdb=" O VAL 2 100 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N VAL 2 100 " --> pdb=" O LEU 2 134 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N VAL 2 136 " --> pdb=" O PRO 2 98 " (cutoff:3.500A) Processing sheet with id=AK2, first strand: chain 'o' and resid 114 through 115 removed outlier: 4.239A pdb=" N SER p 25 " --> pdb=" O SER p 61 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N LYS p 59 " --> pdb=" O THR p 27 " (cutoff:3.500A) removed outlier: 4.830A pdb=" N MET p 56 " --> pdb=" O VAL p 129 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N VAL p 127 " --> pdb=" O ALA p 58 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N ALA p 128 " --> pdb=" O LEU p 107 " (cutoff:3.500A) removed outlier: 6.160A pdb=" N LEU p 107 " --> pdb=" O ALA p 128 " (cutoff:3.500A) removed outlier: 6.089A pdb=" N SER p 130 " --> pdb=" O GLY p 105 " (cutoff:3.500A) removed outlier: 6.885A pdb=" N GLY p 105 " --> pdb=" O SER p 130 " (cutoff:3.500A) removed outlier: 6.294A pdb=" N TYR p 132 " --> pdb=" O LEU p 103 " (cutoff:3.500A) removed outlier: 7.124A pdb=" N LEU p 103 " --> pdb=" O TYR p 132 " (cutoff:3.500A) removed outlier: 6.544A pdb=" N LEU p 134 " --> pdb=" O ALA p 101 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N ALA p 101 " --> pdb=" O LEU p 134 " (cutoff:3.500A) removed outlier: 7.089A pdb=" N VAL p 136 " --> pdb=" O VAL p 99 " (cutoff:3.500A) removed outlier: 6.966A pdb=" N VAL p 99 " --> pdb=" O VAL p 136 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'p' and resid 97 through 111 current: chain 'p' and resid 150 through 153 removed outlier: 3.521A pdb=" N VAL p 156 " --> pdb=" O ILE p 153 " (cutoff:3.500A) Processing sheet with id=AK3, first strand: chain 'p' and resid 17 through 18 removed outlier: 3.945A pdb=" N ASN p 9 " --> pdb=" O SER p 88 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N GLY p 83 " --> pdb=" O LEU p 103 " (cutoff:3.500A) removed outlier: 6.966A pdb=" N VAL p 99 " --> pdb=" O VAL p 136 " (cutoff:3.500A) removed outlier: 7.089A pdb=" N VAL p 136 " --> pdb=" O VAL p 99 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N ALA p 101 " --> pdb=" O LEU p 134 " (cutoff:3.500A) removed outlier: 6.544A pdb=" N LEU p 134 " --> pdb=" O ALA p 101 " (cutoff:3.500A) removed outlier: 7.124A pdb=" N LEU p 103 " --> pdb=" O TYR p 132 " (cutoff:3.500A) removed outlier: 6.294A pdb=" N TYR p 132 " --> pdb=" O LEU p 103 " (cutoff:3.500A) removed outlier: 6.885A pdb=" N GLY p 105 " --> pdb=" O SER p 130 " (cutoff:3.500A) removed outlier: 6.089A pdb=" N SER p 130 " --> pdb=" O GLY p 105 " (cutoff:3.500A) removed outlier: 6.160A pdb=" N LEU p 107 " --> pdb=" O ALA p 128 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N ALA p 128 " --> pdb=" O LEU p 107 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'p' and resid 123 through 136 current: chain 'q' and resid 49 through 53 Processing sheet with id=AK4, first strand: chain '4' and resid 31 through 32 removed outlier: 4.316A pdb=" N VAL 3 136 " --> pdb=" O PRO 3 98 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N VAL 3 100 " --> pdb=" O LEU 3 134 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N LEU 3 134 " --> pdb=" O VAL 3 100 " (cutoff:3.500A) removed outlier: 6.537A pdb=" N THR 3 102 " --> pdb=" O TYR 3 132 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N TYR 3 132 " --> pdb=" O THR 3 102 " (cutoff:3.500A) removed outlier: 6.206A pdb=" N ARG 3 104 " --> pdb=" O SER 3 130 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N LEU 3 106 " --> pdb=" O ALA 3 128 " (cutoff:3.500A) removed outlier: 6.709A pdb=" N ALA 3 126 " --> pdb=" O LYS 3 108 " (cutoff:3.500A) removed outlier: 4.631A pdb=" N VAL 3 110 " --> pdb=" O LYS 3 124 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N LYS 3 124 " --> pdb=" O VAL 3 110 " (cutoff:3.500A) removed outlier: 8.971A pdb=" N SER 3 130 " --> pdb=" O ASP 3 145 " (cutoff:3.500A) removed outlier: 4.821A pdb=" N ASP 3 145 " --> pdb=" O SER 3 130 " (cutoff:3.500A) removed outlier: 6.643A pdb=" N TYR 3 132 " --> pdb=" O GLU 3 143 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N GLU 3 143 " --> pdb=" O TYR 3 132 " (cutoff:3.500A) removed outlier: 6.650A pdb=" N LEU 3 134 " --> pdb=" O VAL 3 141 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain '3' and resid 17 through 18 removed outlier: 4.041A pdb=" N ASN 3 9 " --> pdb=" O SER 3 88 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N VAL 3 136 " --> pdb=" O PRO 3 98 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N VAL 3 100 " --> pdb=" O LEU 3 134 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N LEU 3 134 " --> pdb=" O VAL 3 100 " (cutoff:3.500A) removed outlier: 6.537A pdb=" N THR 3 102 " --> pdb=" O TYR 3 132 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N TYR 3 132 " --> pdb=" O THR 3 102 " (cutoff:3.500A) removed outlier: 6.206A pdb=" N ARG 3 104 " --> pdb=" O SER 3 130 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N LEU 3 106 " --> pdb=" O ALA 3 128 " (cutoff:3.500A) removed outlier: 6.709A pdb=" N ALA 3 126 " --> pdb=" O LYS 3 108 " (cutoff:3.500A) removed outlier: 4.631A pdb=" N VAL 3 110 " --> pdb=" O LYS 3 124 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N LYS 3 124 " --> pdb=" O VAL 3 110 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N SER 3 25 " --> pdb=" O SER 3 61 " (cutoff:3.500A) Processing sheet with id=AK6, first strand: chain '3' and resid 56 through 57 removed outlier: 4.811A pdb=" N MET 3 56 " --> pdb=" O VAL 3 129 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N LYS 3 124 " --> pdb=" O VAL 3 110 " (cutoff:3.500A) removed outlier: 4.631A pdb=" N VAL 3 110 " --> pdb=" O LYS 3 124 " (cutoff:3.500A) removed outlier: 6.709A pdb=" N ALA 3 126 " --> pdb=" O LYS 3 108 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N LEU 3 106 " --> pdb=" O ALA 3 128 " (cutoff:3.500A) removed outlier: 6.206A pdb=" N ARG 3 104 " --> pdb=" O SER 3 130 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N TYR 3 132 " --> pdb=" O THR 3 102 " (cutoff:3.500A) removed outlier: 6.537A pdb=" N THR 3 102 " --> pdb=" O TYR 3 132 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N LEU 3 134 " --> pdb=" O VAL 3 100 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N VAL 3 100 " --> pdb=" O LEU 3 134 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N VAL 3 136 " --> pdb=" O PRO 3 98 " (cutoff:3.500A) Processing sheet with id=AK7, first strand: chain 'p' and resid 114 through 115 removed outlier: 4.239A pdb=" N SER q 25 " --> pdb=" O SER q 61 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N LYS q 59 " --> pdb=" O THR q 27 " (cutoff:3.500A) removed outlier: 4.830A pdb=" N MET q 56 " --> pdb=" O VAL q 129 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N VAL q 127 " --> pdb=" O ALA q 58 " (cutoff:3.500A) removed outlier: 6.627A pdb=" N ALA q 128 " --> pdb=" O LEU q 107 " (cutoff:3.500A) removed outlier: 6.161A pdb=" N LEU q 107 " --> pdb=" O ALA q 128 " (cutoff:3.500A) removed outlier: 6.089A pdb=" N SER q 130 " --> pdb=" O GLY q 105 " (cutoff:3.500A) removed outlier: 6.886A pdb=" N GLY q 105 " --> pdb=" O SER q 130 " (cutoff:3.500A) removed outlier: 6.294A pdb=" N TYR q 132 " --> pdb=" O LEU q 103 " (cutoff:3.500A) removed outlier: 7.125A pdb=" N LEU q 103 " --> pdb=" O TYR q 132 " (cutoff:3.500A) removed outlier: 6.544A pdb=" N LEU q 134 " --> pdb=" O ALA q 101 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N ALA q 101 " --> pdb=" O LEU q 134 " (cutoff:3.500A) removed outlier: 7.089A pdb=" N VAL q 136 " --> pdb=" O VAL q 99 " (cutoff:3.500A) removed outlier: 6.965A pdb=" N VAL q 99 " --> pdb=" O VAL q 136 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'q' and resid 97 through 111 current: chain 'q' and resid 150 through 153 removed outlier: 3.520A pdb=" N VAL q 156 " --> pdb=" O ILE q 153 " (cutoff:3.500A) Processing sheet with id=AK8, first strand: chain 'q' and resid 17 through 18 removed outlier: 3.945A pdb=" N ASN q 9 " --> pdb=" O SER q 88 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N GLY q 83 " --> pdb=" O LEU q 103 " (cutoff:3.500A) removed outlier: 6.965A pdb=" N VAL q 99 " --> pdb=" O VAL q 136 " (cutoff:3.500A) removed outlier: 7.089A pdb=" N VAL q 136 " --> pdb=" O VAL q 99 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N ALA q 101 " --> pdb=" O LEU q 134 " (cutoff:3.500A) removed outlier: 6.544A pdb=" N LEU q 134 " --> pdb=" O ALA q 101 " (cutoff:3.500A) removed outlier: 7.125A pdb=" N LEU q 103 " --> pdb=" O TYR q 132 " (cutoff:3.500A) removed outlier: 6.294A pdb=" N TYR q 132 " --> pdb=" O LEU q 103 " (cutoff:3.500A) removed outlier: 6.886A pdb=" N GLY q 105 " --> pdb=" O SER q 130 " (cutoff:3.500A) removed outlier: 6.089A pdb=" N SER q 130 " --> pdb=" O GLY q 105 " (cutoff:3.500A) removed outlier: 6.161A pdb=" N LEU q 107 " --> pdb=" O ALA q 128 " (cutoff:3.500A) removed outlier: 6.627A pdb=" N ALA q 128 " --> pdb=" O LEU q 107 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'q' and resid 123 through 136 current: chain 'r' and resid 49 through 53 Processing sheet with id=AK9, first strand: chain '5' and resid 31 through 32 removed outlier: 4.316A pdb=" N VAL 4 136 " --> pdb=" O PRO 4 98 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N VAL 4 100 " --> pdb=" O LEU 4 134 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N LEU 4 134 " --> pdb=" O VAL 4 100 " (cutoff:3.500A) removed outlier: 6.538A pdb=" N THR 4 102 " --> pdb=" O TYR 4 132 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N TYR 4 132 " --> pdb=" O THR 4 102 " (cutoff:3.500A) removed outlier: 6.206A pdb=" N ARG 4 104 " --> pdb=" O SER 4 130 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N LEU 4 106 " --> pdb=" O ALA 4 128 " (cutoff:3.500A) removed outlier: 6.707A pdb=" N ALA 4 126 " --> pdb=" O LYS 4 108 " (cutoff:3.500A) removed outlier: 4.631A pdb=" N VAL 4 110 " --> pdb=" O LYS 4 124 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N LYS 4 124 " --> pdb=" O VAL 4 110 " (cutoff:3.500A) removed outlier: 8.971A pdb=" N SER 4 130 " --> pdb=" O ASP 4 145 " (cutoff:3.500A) removed outlier: 4.821A pdb=" N ASP 4 145 " --> pdb=" O SER 4 130 " (cutoff:3.500A) removed outlier: 6.644A pdb=" N TYR 4 132 " --> pdb=" O GLU 4 143 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N GLU 4 143 " --> pdb=" O TYR 4 132 " (cutoff:3.500A) removed outlier: 6.649A pdb=" N LEU 4 134 " --> pdb=" O VAL 4 141 " (cutoff:3.500A) Processing sheet with id=AL1, first strand: chain '4' and resid 17 through 18 removed outlier: 4.041A pdb=" N ASN 4 9 " --> pdb=" O SER 4 88 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N VAL 4 136 " --> pdb=" O PRO 4 98 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N VAL 4 100 " --> pdb=" O LEU 4 134 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N LEU 4 134 " --> pdb=" O VAL 4 100 " (cutoff:3.500A) removed outlier: 6.538A pdb=" N THR 4 102 " --> pdb=" O TYR 4 132 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N TYR 4 132 " --> pdb=" O THR 4 102 " (cutoff:3.500A) removed outlier: 6.206A pdb=" N ARG 4 104 " --> pdb=" O SER 4 130 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N LEU 4 106 " --> pdb=" O ALA 4 128 " (cutoff:3.500A) removed outlier: 6.707A pdb=" N ALA 4 126 " --> pdb=" O LYS 4 108 " (cutoff:3.500A) removed outlier: 4.631A pdb=" N VAL 4 110 " --> pdb=" O LYS 4 124 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N LYS 4 124 " --> pdb=" O VAL 4 110 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N SER 4 25 " --> pdb=" O SER 4 61 " (cutoff:3.500A) Processing sheet with id=AL2, first strand: chain '4' and resid 56 through 57 removed outlier: 4.811A pdb=" N MET 4 56 " --> pdb=" O VAL 4 129 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N LYS 4 124 " --> pdb=" O VAL 4 110 " (cutoff:3.500A) removed outlier: 4.631A pdb=" N VAL 4 110 " --> pdb=" O LYS 4 124 " (cutoff:3.500A) removed outlier: 6.707A pdb=" N ALA 4 126 " --> pdb=" O LYS 4 108 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N LEU 4 106 " --> pdb=" O ALA 4 128 " (cutoff:3.500A) removed outlier: 6.206A pdb=" N ARG 4 104 " --> pdb=" O SER 4 130 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N TYR 4 132 " --> pdb=" O THR 4 102 " (cutoff:3.500A) removed outlier: 6.538A pdb=" N THR 4 102 " --> pdb=" O TYR 4 132 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N LEU 4 134 " --> pdb=" O VAL 4 100 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N VAL 4 100 " --> pdb=" O LEU 4 134 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N VAL 4 136 " --> pdb=" O PRO 4 98 " (cutoff:3.500A) Processing sheet with id=AL3, first strand: chain 'g' and resid 8 through 11 removed outlier: 6.609A pdb=" N THR g 8 " --> pdb=" O PHE h 370 " (cutoff:3.500A) removed outlier: 7.292A pdb=" N VAL h 372 " --> pdb=" O THR g 8 " (cutoff:3.500A) removed outlier: 5.968A pdb=" N THR g 10 " --> pdb=" O VAL h 372 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N THR t 360 " --> pdb=" O ASN t 333 " (cutoff:3.500A) removed outlier: 5.878A pdb=" N ASN t 333 " --> pdb=" O THR t 360 " (cutoff:3.500A) Processing sheet with id=AL4, first strand: chain 'g' and resid 27 through 29 removed outlier: 6.706A pdb=" N ILE g 27 " --> pdb=" O VAL g 81 " (cutoff:3.500A) Processing sheet with id=AL5, first strand: chain 'g' and resid 32 through 33 Processing sheet with id=AL6, first strand: chain 'g' and resid 127 through 129 removed outlier: 6.450A pdb=" N LEU g 128 " --> pdb=" O ILE g 155 " (cutoff:3.500A) Processing sheet with id=AL7, first strand: chain 'g' and resid 186 through 187 Processing sheet with id=AL8, first strand: chain 's' and resid 331 through 338 removed outlier: 5.879A pdb=" N ASN s 333 " --> pdb=" O THR s 360 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N THR s 360 " --> pdb=" O ASN s 333 " (cutoff:3.500A) Processing sheet with id=AL9, first strand: chain 's' and resid 8 through 11 removed outlier: 6.416A pdb=" N THR s 8 " --> pdb=" O PHE t 370 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N VAL t 372 " --> pdb=" O THR s 8 " (cutoff:3.500A) removed outlier: 5.950A pdb=" N THR s 10 " --> pdb=" O VAL t 372 " (cutoff:3.500A) No H-bonds generated for sheet with id=AL9 Processing sheet with id=AM1, first strand: chain 's' and resid 27 through 29 removed outlier: 6.793A pdb=" N ILE s 27 " --> pdb=" O VAL s 81 " (cutoff:3.500A) removed outlier: 7.973A pdb=" N VAL s 83 " --> pdb=" O ILE s 27 " (cutoff:3.500A) removed outlier: 6.322A pdb=" N LEU s 29 " --> pdb=" O VAL s 83 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ILE s 80 " --> pdb=" O LEU s 49 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ALA s 82 " --> pdb=" O VAL s 47 " (cutoff:3.500A) Processing sheet with id=AM2, first strand: chain 's' and resid 32 through 33 Processing sheet with id=AM3, first strand: chain 's' and resid 127 through 129 removed outlier: 6.207A pdb=" N LEU s 128 " --> pdb=" O ILE s 155 " (cutoff:3.500A) Processing sheet with id=AM4, first strand: chain 's' and resid 186 through 187 Processing sheet with id=AM5, first strand: chain 's' and resid 369 through 372 Processing sheet with id=AM6, first strand: chain 'T' and resid 8 through 11 removed outlier: 6.760A pdb=" N THR T 8 " --> pdb=" O PHE U 370 " (cutoff:3.500A) removed outlier: 7.258A pdb=" N VAL U 372 " --> pdb=" O THR T 8 " (cutoff:3.500A) removed outlier: 5.986A pdb=" N THR T 10 " --> pdb=" O VAL U 372 " (cutoff:3.500A) removed outlier: 8.078A pdb=" N VAL U 374 " --> pdb=" O THR T 10 " (cutoff:3.500A) removed outlier: 6.320A pdb=" N ASN U 369 " --> pdb=" O TRP i 355 " (cutoff:3.500A) removed outlier: 7.267A pdb=" N ILE i 357 " --> pdb=" O ASN U 369 " (cutoff:3.500A) removed outlier: 6.496A pdb=" N ARG U 371 " --> pdb=" O ILE i 357 " (cutoff:3.500A) removed outlier: 8.398A pdb=" N PHE i 359 " --> pdb=" O ARG U 371 " (cutoff:3.500A) removed outlier: 6.409A pdb=" N GLU U 373 " --> pdb=" O PHE i 359 " (cutoff:3.500A) removed outlier: 8.051A pdb=" N ASP i 361 " --> pdb=" O GLU U 373 " (cutoff:3.500A) removed outlier: 4.374A pdb=" N THR i 360 " --> pdb=" O ASN i 333 " (cutoff:3.500A) removed outlier: 5.550A pdb=" N ASN i 333 " --> pdb=" O THR i 360 " (cutoff:3.500A) Processing sheet with id=AM7, first strand: chain 'T' and resid 47 through 49 removed outlier: 6.362A pdb=" N ILE T 27 " --> pdb=" O VAL T 81 " (cutoff:3.500A) removed outlier: 6.278A pdb=" N LEU T 128 " --> pdb=" O ILE T 155 " (cutoff:3.500A) Processing sheet with id=AM8, first strand: chain 'T' and resid 32 through 33 Processing sheet with id=AM9, first strand: chain 'T' and resid 186 through 187 Processing sheet with id=AN1, first strand: chain 'h' and resid 8 through 11 removed outlier: 6.581A pdb=" N THR h 8 " --> pdb=" O PHE i 370 " (cutoff:3.500A) removed outlier: 7.259A pdb=" N VAL i 372 " --> pdb=" O THR h 8 " (cutoff:3.500A) removed outlier: 5.934A pdb=" N THR h 10 " --> pdb=" O VAL i 372 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N THR u 360 " --> pdb=" O ASN u 333 " (cutoff:3.500A) removed outlier: 5.879A pdb=" N ASN u 333 " --> pdb=" O THR u 360 " (cutoff:3.500A) Processing sheet with id=AN2, first strand: chain 'h' and resid 27 through 29 removed outlier: 6.707A pdb=" N ILE h 27 " --> pdb=" O VAL h 81 " (cutoff:3.500A) Processing sheet with id=AN3, first strand: chain 'h' and resid 32 through 33 Processing sheet with id=AN4, first strand: chain 'h' and resid 127 through 129 removed outlier: 6.450A pdb=" N LEU h 128 " --> pdb=" O ILE h 155 " (cutoff:3.500A) Processing sheet with id=AN5, first strand: chain 'h' and resid 186 through 187 Processing sheet with id=AN6, first strand: chain 't' and resid 8 through 11 removed outlier: 6.488A pdb=" N THR t 8 " --> pdb=" O PHE u 370 " (cutoff:3.500A) removed outlier: 7.075A pdb=" N VAL u 372 " --> pdb=" O THR t 8 " (cutoff:3.500A) removed outlier: 6.018A pdb=" N THR t 10 " --> pdb=" O VAL u 372 " (cutoff:3.500A) No H-bonds generated for sheet with id=AN6 Processing sheet with id=AN7, first strand: chain 't' and resid 27 through 29 removed outlier: 6.793A pdb=" N ILE t 27 " --> pdb=" O VAL t 81 " (cutoff:3.500A) removed outlier: 7.974A pdb=" N VAL t 83 " --> pdb=" O ILE t 27 " (cutoff:3.500A) removed outlier: 6.322A pdb=" N LEU t 29 " --> pdb=" O VAL t 83 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ILE t 80 " --> pdb=" O LEU t 49 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ALA t 82 " --> pdb=" O VAL t 47 " (cutoff:3.500A) Processing sheet with id=AN8, first strand: chain 't' and resid 32 through 33 Processing sheet with id=AN9, first strand: chain 't' and resid 127 through 129 removed outlier: 6.208A pdb=" N LEU t 128 " --> pdb=" O ILE t 155 " (cutoff:3.500A) Processing sheet with id=AO1, first strand: chain 't' and resid 186 through 187 Processing sheet with id=AO2, first strand: chain 'U' and resid 8 through 11 removed outlier: 6.630A pdb=" N THR U 8 " --> pdb=" O PHE V 370 " (cutoff:3.500A) removed outlier: 7.126A pdb=" N VAL V 372 " --> pdb=" O THR U 8 " (cutoff:3.500A) removed outlier: 5.853A pdb=" N THR U 10 " --> pdb=" O VAL V 372 " (cutoff:3.500A) removed outlier: 7.966A pdb=" N VAL V 374 " --> pdb=" O THR U 10 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N ASN V 369 " --> pdb=" O TRP j 355 " (cutoff:3.500A) removed outlier: 7.230A pdb=" N ILE j 357 " --> pdb=" O ASN V 369 " (cutoff:3.500A) removed outlier: 6.452A pdb=" N ARG V 371 " --> pdb=" O ILE j 357 " (cutoff:3.500A) removed outlier: 8.338A pdb=" N PHE j 359 " --> pdb=" O ARG V 371 " (cutoff:3.500A) removed outlier: 6.341A pdb=" N GLU V 373 " --> pdb=" O PHE j 359 " (cutoff:3.500A) removed outlier: 7.980A pdb=" N ASP j 361 " --> pdb=" O GLU V 373 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N THR j 360 " --> pdb=" O ASN j 333 " (cutoff:3.500A) removed outlier: 5.550A pdb=" N ASN j 333 " --> pdb=" O THR j 360 " (cutoff:3.500A) Processing sheet with id=AO3, first strand: chain 'U' and resid 47 through 49 removed outlier: 6.362A pdb=" N ILE U 27 " --> pdb=" O VAL U 81 " (cutoff:3.500A) removed outlier: 6.279A pdb=" N LEU U 128 " --> pdb=" O ILE U 155 " (cutoff:3.500A) Processing sheet with id=AO4, first strand: chain 'U' and resid 32 through 33 Processing sheet with id=AO5, first strand: chain 'U' and resid 186 through 187 Processing sheet with id=AO6, first strand: chain 'i' and resid 8 through 11 removed outlier: 6.556A pdb=" N THR i 8 " --> pdb=" O PHE j 370 " (cutoff:3.500A) removed outlier: 7.240A pdb=" N VAL j 372 " --> pdb=" O THR i 8 " (cutoff:3.500A) removed outlier: 5.920A pdb=" N THR i 10 " --> pdb=" O VAL j 372 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N THR v 360 " --> pdb=" O ASN v 333 " (cutoff:3.500A) removed outlier: 5.878A pdb=" N ASN v 333 " --> pdb=" O THR v 360 " (cutoff:3.500A) Processing sheet with id=AO7, first strand: chain 'i' and resid 27 through 29 removed outlier: 6.706A pdb=" N ILE i 27 " --> pdb=" O VAL i 81 " (cutoff:3.500A) Processing sheet with id=AO8, first strand: chain 'i' and resid 32 through 33 Processing sheet with id=AO9, first strand: chain 'i' and resid 127 through 129 removed outlier: 6.450A pdb=" N LEU i 128 " --> pdb=" O ILE i 155 " (cutoff:3.500A) Processing sheet with id=AP1, first strand: chain 'i' and resid 186 through 187 Processing sheet with id=AP2, first strand: chain 'u' and resid 8 through 11 removed outlier: 6.407A pdb=" N THR u 8 " --> pdb=" O PHE v 370 " (cutoff:3.500A) removed outlier: 6.987A pdb=" N VAL v 372 " --> pdb=" O THR u 8 " (cutoff:3.500A) removed outlier: 5.943A pdb=" N THR u 10 " --> pdb=" O VAL v 372 " (cutoff:3.500A) No H-bonds generated for sheet with id=AP2 Processing sheet with id=AP3, first strand: chain 'u' and resid 27 through 29 removed outlier: 6.792A pdb=" N ILE u 27 " --> pdb=" O VAL u 81 " (cutoff:3.500A) removed outlier: 7.975A pdb=" N VAL u 83 " --> pdb=" O ILE u 27 " (cutoff:3.500A) removed outlier: 6.322A pdb=" N LEU u 29 " --> pdb=" O VAL u 83 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ILE u 80 " --> pdb=" O LEU u 49 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ALA u 82 " --> pdb=" O VAL u 47 " (cutoff:3.500A) Processing sheet with id=AP4, first strand: chain 'u' and resid 32 through 33 Processing sheet with id=AP5, first strand: chain 'u' and resid 127 through 129 removed outlier: 6.207A pdb=" N LEU u 128 " --> pdb=" O ILE u 155 " (cutoff:3.500A) Processing sheet with id=AP6, first strand: chain 'u' and resid 186 through 187 Processing sheet with id=AP7, first strand: chain 'V' and resid 8 through 11 removed outlier: 6.736A pdb=" N THR V 8 " --> pdb=" O PHE W 370 " (cutoff:3.500A) removed outlier: 7.237A pdb=" N VAL W 372 " --> pdb=" O THR V 8 " (cutoff:3.500A) removed outlier: 5.979A pdb=" N THR V 10 " --> pdb=" O VAL W 372 " (cutoff:3.500A) removed outlier: 8.102A pdb=" N VAL W 374 " --> pdb=" O THR V 10 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N ASN W 369 " --> pdb=" O TRP k 355 " (cutoff:3.500A) removed outlier: 7.216A pdb=" N ILE k 357 " --> pdb=" O ASN W 369 " (cutoff:3.500A) removed outlier: 6.436A pdb=" N ARG W 371 " --> pdb=" O ILE k 357 " (cutoff:3.500A) removed outlier: 8.311A pdb=" N PHE k 359 " --> pdb=" O ARG W 371 " (cutoff:3.500A) removed outlier: 6.318A pdb=" N GLU W 373 " --> pdb=" O PHE k 359 " (cutoff:3.500A) removed outlier: 7.954A pdb=" N ASP k 361 " --> pdb=" O GLU W 373 " (cutoff:3.500A) removed outlier: 4.374A pdb=" N THR k 360 " --> pdb=" O ASN k 333 " (cutoff:3.500A) removed outlier: 5.549A pdb=" N ASN k 333 " --> pdb=" O THR k 360 " (cutoff:3.500A) Processing sheet with id=AP8, first strand: chain 'V' and resid 47 through 49 removed outlier: 6.362A pdb=" N ILE V 27 " --> pdb=" O VAL V 81 " (cutoff:3.500A) removed outlier: 6.277A pdb=" N LEU V 128 " --> pdb=" O ILE V 155 " (cutoff:3.500A) Processing sheet with id=AP9, first strand: chain 'V' and resid 32 through 33 Processing sheet with id=AQ1, first strand: chain 'V' and resid 186 through 187 Processing sheet with id=AQ2, first strand: chain 'j' and resid 8 through 11 removed outlier: 6.610A pdb=" N THR j 8 " --> pdb=" O PHE k 370 " (cutoff:3.500A) removed outlier: 7.288A pdb=" N VAL k 372 " --> pdb=" O THR j 8 " (cutoff:3.500A) removed outlier: 5.969A pdb=" N THR j 10 " --> pdb=" O VAL k 372 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N THR w 360 " --> pdb=" O ASN w 333 " (cutoff:3.500A) removed outlier: 5.879A pdb=" N ASN w 333 " --> pdb=" O THR w 360 " (cutoff:3.500A) Processing sheet with id=AQ3, first strand: chain 'j' and resid 27 through 29 removed outlier: 6.706A pdb=" N ILE j 27 " --> pdb=" O VAL j 81 " (cutoff:3.500A) Processing sheet with id=AQ4, first strand: chain 'j' and resid 32 through 33 Processing sheet with id=AQ5, first strand: chain 'j' and resid 127 through 129 removed outlier: 6.451A pdb=" N LEU j 128 " --> pdb=" O ILE j 155 " (cutoff:3.500A) Processing sheet with id=AQ6, first strand: chain 'j' and resid 186 through 187 Processing sheet with id=AQ7, first strand: chain 'v' and resid 8 through 11 removed outlier: 6.403A pdb=" N THR v 8 " --> pdb=" O PHE w 370 " (cutoff:3.500A) removed outlier: 6.981A pdb=" N VAL w 372 " --> pdb=" O THR v 8 " (cutoff:3.500A) removed outlier: 5.935A pdb=" N THR v 10 " --> pdb=" O VAL w 372 " (cutoff:3.500A) No H-bonds generated for sheet with id=AQ7 Processing sheet with id=AQ8, first strand: chain 'v' and resid 27 through 29 removed outlier: 6.793A pdb=" N ILE v 27 " --> pdb=" O VAL v 81 " (cutoff:3.500A) removed outlier: 7.974A pdb=" N VAL v 83 " --> pdb=" O ILE v 27 " (cutoff:3.500A) removed outlier: 6.322A pdb=" N LEU v 29 " --> pdb=" O VAL v 83 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ILE v 80 " --> pdb=" O LEU v 49 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ALA v 82 " --> pdb=" O VAL v 47 " (cutoff:3.500A) Processing sheet with id=AQ9, first strand: chain 'v' and resid 32 through 33 Processing sheet with id=AR1, first strand: chain 'v' and resid 127 through 129 removed outlier: 6.208A pdb=" N LEU v 128 " --> pdb=" O ILE v 155 " (cutoff:3.500A) Processing sheet with id=AR2, first strand: chain 'v' and resid 186 through 187 Processing sheet with id=AR3, first strand: chain 'W' and resid 8 through 11 removed outlier: 6.774A pdb=" N THR W 8 " --> pdb=" O PHE X 370 " (cutoff:3.500A) removed outlier: 7.272A pdb=" N VAL X 372 " --> pdb=" O THR W 8 " (cutoff:3.500A) removed outlier: 6.004A pdb=" N THR W 10 " --> pdb=" O VAL X 372 " (cutoff:3.500A) removed outlier: 8.099A pdb=" N VAL X 374 " --> pdb=" O THR W 10 " (cutoff:3.500A) removed outlier: 6.296A pdb=" N ASN X 369 " --> pdb=" O TRP l 355 " (cutoff:3.500A) removed outlier: 7.213A pdb=" N ILE l 357 " --> pdb=" O ASN X 369 " (cutoff:3.500A) removed outlier: 6.432A pdb=" N ARG X 371 " --> pdb=" O ILE l 357 " (cutoff:3.500A) removed outlier: 8.315A pdb=" N PHE l 359 " --> pdb=" O ARG X 371 " (cutoff:3.500A) removed outlier: 6.323A pdb=" N GLU X 373 " --> pdb=" O PHE l 359 " (cutoff:3.500A) removed outlier: 7.967A pdb=" N ASP l 361 " --> pdb=" O GLU X 373 " (cutoff:3.500A) removed outlier: 4.374A pdb=" N THR l 360 " --> pdb=" O ASN l 333 " (cutoff:3.500A) removed outlier: 5.549A pdb=" N ASN l 333 " --> pdb=" O THR l 360 " (cutoff:3.500A) Processing sheet with id=AR4, first strand: chain 'W' and resid 47 through 49 removed outlier: 6.362A pdb=" N ILE W 27 " --> pdb=" O VAL W 81 " (cutoff:3.500A) removed outlier: 6.278A pdb=" N LEU W 128 " --> pdb=" O ILE W 155 " (cutoff:3.500A) Processing sheet with id=AR5, first strand: chain 'W' and resid 32 through 33 Processing sheet with id=AR6, first strand: chain 'W' and resid 186 through 187 Processing sheet with id=AR7, first strand: chain 'k' and resid 8 through 11 removed outlier: 6.606A pdb=" N THR k 8 " --> pdb=" O PHE l 370 " (cutoff:3.500A) removed outlier: 7.289A pdb=" N VAL l 372 " --> pdb=" O THR k 8 " (cutoff:3.500A) removed outlier: 5.971A pdb=" N THR k 10 " --> pdb=" O VAL l 372 " (cutoff:3.500A) removed outlier: 4.450A pdb=" N THR x 360 " --> pdb=" O ASN x 333 " (cutoff:3.500A) removed outlier: 5.879A pdb=" N ASN x 333 " --> pdb=" O THR x 360 " (cutoff:3.500A) Processing sheet with id=AR8, first strand: chain 'k' and resid 27 through 29 removed outlier: 6.706A pdb=" N ILE k 27 " --> pdb=" O VAL k 81 " (cutoff:3.500A) Processing sheet with id=AR9, first strand: chain 'k' and resid 32 through 33 Processing sheet with id=AS1, first strand: chain 'k' and resid 127 through 129 removed outlier: 6.451A pdb=" N LEU k 128 " --> pdb=" O ILE k 155 " (cutoff:3.500A) Processing sheet with id=AS2, first strand: chain 'k' and resid 186 through 187 Processing sheet with id=AS3, first strand: chain 'w' and resid 8 through 11 removed outlier: 6.481A pdb=" N THR w 8 " --> pdb=" O PHE x 370 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N VAL x 372 " --> pdb=" O THR w 8 " (cutoff:3.500A) removed outlier: 6.025A pdb=" N THR w 10 " --> pdb=" O VAL x 372 " (cutoff:3.500A) No H-bonds generated for sheet with id=AS3 Processing sheet with id=AS4, first strand: chain 'w' and resid 27 through 29 removed outlier: 6.793A pdb=" N ILE w 27 " --> pdb=" O VAL w 81 " (cutoff:3.500A) removed outlier: 7.974A pdb=" N VAL w 83 " --> pdb=" O ILE w 27 " (cutoff:3.500A) removed outlier: 6.322A pdb=" N LEU w 29 " --> pdb=" O VAL w 83 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ILE w 80 " --> pdb=" O LEU w 49 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ALA w 82 " --> pdb=" O VAL w 47 " (cutoff:3.500A) Processing sheet with id=AS5, first strand: chain 'w' and resid 32 through 33 Processing sheet with id=AS6, first strand: chain 'w' and resid 127 through 129 removed outlier: 6.207A pdb=" N LEU w 128 " --> pdb=" O ILE w 155 " (cutoff:3.500A) Processing sheet with id=AS7, first strand: chain 'w' and resid 186 through 187 Processing sheet with id=AS8, first strand: chain 'X' and resid 47 through 49 removed outlier: 6.361A pdb=" N ILE X 27 " --> pdb=" O VAL X 81 " (cutoff:3.500A) removed outlier: 6.278A pdb=" N LEU X 128 " --> pdb=" O ILE X 155 " (cutoff:3.500A) Processing sheet with id=AS9, first strand: chain 'X' and resid 32 through 33 Processing sheet with id=AT1, first strand: chain 'X' and resid 186 through 187 Processing sheet with id=AT2, first strand: chain 'l' and resid 27 through 29 removed outlier: 6.706A pdb=" N ILE l 27 " --> pdb=" O VAL l 81 " (cutoff:3.500A) Processing sheet with id=AT3, first strand: chain 'l' and resid 32 through 33 Processing sheet with id=AT4, first strand: chain 'l' and resid 127 through 129 removed outlier: 6.450A pdb=" N LEU l 128 " --> pdb=" O ILE l 155 " (cutoff:3.500A) Processing sheet with id=AT5, first strand: chain 'l' and resid 186 through 187 Processing sheet with id=AT6, first strand: chain 'x' and resid 27 through 29 removed outlier: 6.792A pdb=" N ILE x 27 " --> pdb=" O VAL x 81 " (cutoff:3.500A) removed outlier: 7.974A pdb=" N VAL x 83 " --> pdb=" O ILE x 27 " (cutoff:3.500A) removed outlier: 6.322A pdb=" N LEU x 29 " --> pdb=" O VAL x 83 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ILE x 80 " --> pdb=" O LEU x 49 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ALA x 82 " --> pdb=" O VAL x 47 " (cutoff:3.500A) Processing sheet with id=AT7, first strand: chain 'x' and resid 32 through 33 Processing sheet with id=AT8, first strand: chain 'x' and resid 127 through 129 removed outlier: 6.208A pdb=" N LEU x 128 " --> pdb=" O ILE x 155 " (cutoff:3.500A) Processing sheet with id=AT9, first strand: chain 'x' and resid 186 through 187 3164 hydrogen bonds defined for protein. 8328 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: 58.56 Time building geometry restraints manager: 31.09 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.33: 34425 1.33 - 1.45: 16035 1.45 - 1.57: 58638 1.57 - 1.69: 0 1.69 - 1.81: 576 Bond restraints: 109674 Sorted by residual: bond pdb=" N ASN X 193 " pdb=" CA ASN X 193 " ideal model delta sigma weight residual 1.457 1.485 -0.028 1.29e-02 6.01e+03 4.59e+00 bond pdb=" N ASN T 193 " pdb=" CA ASN T 193 " ideal model delta sigma weight residual 1.457 1.485 -0.027 1.29e-02 6.01e+03 4.53e+00 bond pdb=" N ASN U 193 " pdb=" CA ASN U 193 " ideal model delta sigma weight residual 1.457 1.485 -0.027 1.29e-02 6.01e+03 4.52e+00 bond pdb=" N ASN S 193 " pdb=" CA ASN S 193 " ideal model delta sigma weight residual 1.457 1.485 -0.027 1.29e-02 6.01e+03 4.50e+00 bond pdb=" CA ASN 0 148 " pdb=" CB ASN 0 148 " ideal model delta sigma weight residual 1.533 1.568 -0.035 1.66e-02 3.63e+03 4.42e+00 ... (remaining 109669 not shown) Histogram of bond angle deviations from ideal: 97.82 - 105.08: 2236 105.08 - 112.34: 53097 112.34 - 119.60: 38510 119.60 - 126.86: 53965 126.86 - 134.12: 1376 Bond angle restraints: 149184 Sorted by residual: angle pdb=" C THR k 192 " pdb=" N ASN k 193 " pdb=" CA ASN k 193 " ideal model delta sigma weight residual 121.54 131.34 -9.80 1.91e+00 2.74e-01 2.63e+01 angle pdb=" C THR h 192 " pdb=" N ASN h 193 " pdb=" CA ASN h 193 " ideal model delta sigma weight residual 121.54 131.32 -9.78 1.91e+00 2.74e-01 2.62e+01 angle pdb=" C THR j 192 " pdb=" N ASN j 193 " pdb=" CA ASN j 193 " ideal model delta sigma weight residual 121.54 131.31 -9.77 1.91e+00 2.74e-01 2.62e+01 angle pdb=" C THR l 192 " pdb=" N ASN l 193 " pdb=" CA ASN l 193 " ideal model delta sigma weight residual 121.54 131.31 -9.77 1.91e+00 2.74e-01 2.61e+01 angle pdb=" C THR i 192 " pdb=" N ASN i 193 " pdb=" CA ASN i 193 " ideal model delta sigma weight residual 121.54 131.30 -9.76 1.91e+00 2.74e-01 2.61e+01 ... (remaining 149179 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 16.65: 62043 16.65 - 33.30: 2854 33.30 - 49.96: 329 49.96 - 66.61: 12 66.61 - 83.26: 48 Dihedral angle restraints: 65286 sinusoidal: 24744 harmonic: 40542 Sorted by residual: dihedral pdb=" CA ILE J 258 " pdb=" C ILE J 258 " pdb=" N ILE J 259 " pdb=" CA ILE J 259 " ideal model delta harmonic sigma weight residual -180.00 -150.77 -29.23 0 5.00e+00 4.00e-02 3.42e+01 dihedral pdb=" CA ILE G 258 " pdb=" C ILE G 258 " pdb=" N ILE G 259 " pdb=" CA ILE G 259 " ideal model delta harmonic sigma weight residual -180.00 -150.77 -29.23 0 5.00e+00 4.00e-02 3.42e+01 dihedral pdb=" CA ILE L 258 " pdb=" C ILE L 258 " pdb=" N ILE L 259 " pdb=" CA ILE L 259 " ideal model delta harmonic sigma weight residual -180.00 -150.77 -29.23 0 5.00e+00 4.00e-02 3.42e+01 ... (remaining 65283 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.061: 12207 0.061 - 0.121: 3826 0.121 - 0.182: 671 0.182 - 0.242: 127 0.242 - 0.303: 23 Chirality restraints: 16854 Sorted by residual: chirality pdb=" CB VAL I 12 " pdb=" CA VAL I 12 " pdb=" CG1 VAL I 12 " pdb=" CG2 VAL I 12 " both_signs ideal model delta sigma weight residual False -2.63 -2.33 -0.30 2.00e-01 2.50e+01 2.30e+00 chirality pdb=" CB VAL J 12 " pdb=" CA VAL J 12 " pdb=" CG1 VAL J 12 " pdb=" CG2 VAL J 12 " both_signs ideal model delta sigma weight residual False -2.63 -2.33 -0.30 2.00e-01 2.50e+01 2.27e+00 chirality pdb=" CB VAL L 12 " pdb=" CA VAL L 12 " pdb=" CG1 VAL L 12 " pdb=" CG2 VAL L 12 " both_signs ideal model delta sigma weight residual False -2.63 -2.33 -0.30 2.00e-01 2.50e+01 2.24e+00 ... (remaining 16851 not shown) Planarity restraints: 19680 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA SER M 130 " 0.013 2.00e-02 2.50e+03 2.54e-02 6.45e+00 pdb=" C SER M 130 " -0.044 2.00e-02 2.50e+03 pdb=" O SER M 130 " 0.016 2.00e-02 2.50e+03 pdb=" N TYR M 131 " 0.015 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA SER O 130 " 0.013 2.00e-02 2.50e+03 2.53e-02 6.39e+00 pdb=" C SER O 130 " -0.044 2.00e-02 2.50e+03 pdb=" O SER O 130 " 0.016 2.00e-02 2.50e+03 pdb=" N TYR O 131 " 0.015 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA SER R 130 " 0.013 2.00e-02 2.50e+03 2.53e-02 6.38e+00 pdb=" C SER R 130 " -0.044 2.00e-02 2.50e+03 pdb=" O SER R 130 " 0.016 2.00e-02 2.50e+03 pdb=" N TYR R 131 " 0.015 2.00e-02 2.50e+03 ... (remaining 19677 not shown) Histogram of nonbonded interaction distances: 2.24 - 2.77: 22232 2.77 - 3.30: 98265 3.30 - 3.84: 177736 3.84 - 4.37: 213915 4.37 - 4.90: 366531 Nonbonded interactions: 878679 Sorted by model distance: nonbonded pdb=" O PHE B 152 " pdb=" OG1 THR B 156 " model vdw 2.238 2.440 nonbonded pdb=" O PHE D 152 " pdb=" OG1 THR D 156 " model vdw 2.239 2.440 nonbonded pdb=" O PHE E 152 " pdb=" OG1 THR E 156 " model vdw 2.239 2.440 nonbonded pdb=" O PHE F 152 " pdb=" OG1 THR F 156 " model vdw 2.239 2.440 nonbonded pdb=" O PHE A 152 " pdb=" OG1 THR A 156 " model vdw 2.239 2.440 ... (remaining 878674 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' and resid 3 through 168) selection = (chain '1' and resid 3 through 168) selection = (chain '2' and resid 3 through 168) selection = (chain '3' and resid 3 through 168) selection = (chain '4' and resid 3 through 168) selection = (chain '5' and resid 3 through 168) selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = (chain 'a' and resid 3 through 168) selection = (chain 'b' and resid 3 through 168) selection = (chain 'c' and resid 3 through 168) selection = (chain 'd' and resid 3 through 168) selection = (chain 'e' and resid 3 through 168) selection = (chain 'f' and resid 3 through 168) selection = (chain 'm' and resid 3 through 168) selection = (chain 'n' and resid 3 through 168) selection = (chain 'o' and resid 3 through 168) selection = (chain 'p' and resid 3 through 168) selection = (chain 'q' and resid 3 through 168) selection = (chain 'r' and resid 3 through 168) } 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' selection = (chain 'S' and resid 2 through 384) selection = (chain 'T' and resid 2 through 384) selection = (chain 'U' and resid 2 through 384) selection = (chain 'V' and resid 2 through 384) selection = (chain 'W' and resid 2 through 384) selection = (chain 'X' and resid 2 through 384) selection = (chain 'g' and resid 2 through 384) selection = (chain 'h' and resid 2 through 384) selection = (chain 'i' and resid 2 through 384) selection = (chain 'j' and resid 2 through 384) selection = (chain 'k' and resid 2 through 384) selection = (chain 'l' and resid 2 through 384) selection = (chain 's' and resid 2 through 384) selection = (chain 't' and resid 2 through 384) selection = (chain 'u' and resid 2 through 384) selection = (chain 'v' and resid 2 through 384) selection = (chain 'w' and resid 2 through 384) selection = (chain 'x' and resid 2 through 384) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.00 max=1.00 mean=0.95 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.110 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.060 Extract box with map and model: 10.540 Check model and map are aligned: 1.160 Set scattering table: 0.690 Process input model: 225.110 Find NCS groups from input model: 6.350 Set up NCS constraints: 0.420 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: 0.020 Load rotamer database and sin/cos tables:2.370 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 247.830 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7942 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 : 0.007 0.066 109674 Z= 0.491 Angle : 1.008 9.862 149184 Z= 0.558 Chirality : 0.060 0.303 16854 Planarity : 0.007 0.059 19680 Dihedral : 10.025 83.260 39270 Min Nonbonded Distance : 2.238 Molprobity Statistics. All-atom Clashscore : 6.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 10.99 % Favored : 89.01 % Rotamer: Outliers : 0.38 % Allowed : 3.89 % Favored : 95.73 % 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: -5.43 (0.05), residues: 14124 helix: -4.67 (0.03), residues: 3606 sheet: -3.28 (0.08), residues: 2622 loop : -3.24 (0.05), residues: 7896 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.003 TRP A 123 HIS 0.008 0.003 HIS u 5 PHE 0.033 0.004 PHE m 60 TYR 0.023 0.003 TYR V 73 ARG 0.011 0.001 ARG E 121 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28248 Ramachandran restraints generated. 14124 Oldfield, 0 Emsley, 14124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28248 Ramachandran restraints generated. 14124 Oldfield, 0 Emsley, 14124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3540 residues out of total 11064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 42 poor density : 3498 time to evaluate : 8.523 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: G 192 THR cc_start: 0.7159 (t) cc_final: 0.6778 (m) REVERT: G 265 ARG cc_start: 0.7943 (mpt-90) cc_final: 0.7740 (mtt-85) REVERT: G 306 ILE cc_start: 0.8093 (mm) cc_final: 0.7736 (mm) REVERT: G 352 LYS cc_start: 0.7428 (mttp) cc_final: 0.7145 (mmtt) REVERT: M 108 LYS cc_start: 0.8817 (ptmt) cc_final: 0.8381 (ptmm) REVERT: H 192 THR cc_start: 0.7537 (t) cc_final: 0.7063 (m) REVERT: H 306 ILE cc_start: 0.8155 (mm) cc_final: 0.7856 (mm) REVERT: H 352 LYS cc_start: 0.7143 (mttp) cc_final: 0.6886 (mmtt) REVERT: I 47 VAL cc_start: 0.7869 (p) cc_final: 0.7529 (m) REVERT: I 141 THR cc_start: 0.8060 (p) cc_final: 0.7779 (m) REVERT: I 192 THR cc_start: 0.6901 (t) cc_final: 0.6563 (m) REVERT: I 265 ARG cc_start: 0.8301 (mpt-90) cc_final: 0.8002 (mtt-85) REVERT: I 306 ILE cc_start: 0.8312 (mm) cc_final: 0.8018 (mm) REVERT: J 192 THR cc_start: 0.6961 (t) cc_final: 0.6506 (m) REVERT: J 265 ARG cc_start: 0.8060 (mpt-90) cc_final: 0.7818 (mtt-85) REVERT: J 306 ILE cc_start: 0.8219 (mm) cc_final: 0.7872 (mm) REVERT: K 306 ILE cc_start: 0.8082 (mm) cc_final: 0.7776 (mm) REVERT: K 352 LYS cc_start: 0.7207 (mttp) cc_final: 0.6911 (mmtt) REVERT: L 47 VAL cc_start: 0.7681 (p) cc_final: 0.7440 (m) REVERT: L 192 THR cc_start: 0.7100 (t) cc_final: 0.6692 (m) REVERT: L 265 ARG cc_start: 0.7952 (mpt-90) cc_final: 0.7608 (mtt-85) REVERT: L 352 LYS cc_start: 0.7222 (mttp) cc_final: 0.6992 (pttt) REVERT: N 131 TYR cc_start: 0.8491 (t80) cc_final: 0.8216 (t80) REVERT: Q 131 TYR cc_start: 0.8398 (t80) cc_final: 0.8098 (t80) REVERT: R 75 LEU cc_start: 0.7898 (mt) cc_final: 0.7634 (mt) REVERT: C 15 ILE cc_start: 0.8818 (mt) cc_final: 0.8571 (mt) REVERT: E 63 LEU cc_start: 0.8653 (pp) cc_final: 0.8447 (pt) REVERT: E 94 GLN cc_start: 0.8353 (tp-100) cc_final: 0.8102 (tp-100) REVERT: E 95 THR cc_start: 0.9237 (p) cc_final: 0.8868 (t) REVERT: F 94 GLN cc_start: 0.8205 (tp-100) cc_final: 0.8003 (tp-100) REVERT: S 236 VAL cc_start: 0.9253 (t) cc_final: 0.8838 (m) REVERT: S 259 ILE cc_start: 0.7960 (OUTLIER) cc_final: 0.7759 (pp) REVERT: S 281 VAL cc_start: 0.9117 (m) cc_final: 0.8620 (p) REVERT: 0 131 TYR cc_start: 0.8061 (t80) cc_final: 0.7778 (t80) REVERT: m 139 ARG cc_start: 0.7902 (mtp180) cc_final: 0.7291 (mtp85) REVERT: n 43 MET cc_start: 0.8319 (ptp) cc_final: 0.8104 (ptp) REVERT: n 139 ARG cc_start: 0.7745 (mtp180) cc_final: 0.7484 (mtp85) REVERT: n 153 ILE cc_start: 0.9285 (mm) cc_final: 0.9002 (mt) REVERT: 1 18 SER cc_start: 0.8854 (t) cc_final: 0.8619 (t) REVERT: 1 36 GLU cc_start: 0.8016 (tt0) cc_final: 0.7691 (tt0) REVERT: 1 71 ASN cc_start: 0.8381 (m110) cc_final: 0.7950 (m110) REVERT: c 154 ASN cc_start: 0.9102 (t0) cc_final: 0.8741 (t0) REVERT: o 43 MET cc_start: 0.8279 (ptp) cc_final: 0.7989 (ptp) REVERT: o 139 ARG cc_start: 0.7788 (mtp180) cc_final: 0.7397 (mtp85) REVERT: 2 36 GLU cc_start: 0.8112 (tt0) cc_final: 0.7673 (tt0) REVERT: p 139 ARG cc_start: 0.7860 (mtp180) cc_final: 0.7507 (mtp85) REVERT: 3 36 GLU cc_start: 0.8036 (tt0) cc_final: 0.7621 (tt0) REVERT: 3 71 ASN cc_start: 0.8103 (m110) cc_final: 0.7870 (m110) REVERT: 3 131 TYR cc_start: 0.8030 (t80) cc_final: 0.7818 (t80) REVERT: q 43 MET cc_start: 0.8413 (ptp) cc_final: 0.8191 (ptp) REVERT: q 139 ARG cc_start: 0.7904 (mtp180) cc_final: 0.7547 (mtp85) REVERT: 4 131 TYR cc_start: 0.8224 (t80) cc_final: 0.7969 (t80) REVERT: f 25 SER cc_start: 0.8987 (m) cc_final: 0.8774 (m) REVERT: f 153 ILE cc_start: 0.9363 (mm) cc_final: 0.9117 (mm) REVERT: r 43 MET cc_start: 0.8336 (ptp) cc_final: 0.7852 (ptp) REVERT: r 139 ARG cc_start: 0.7787 (mtp180) cc_final: 0.7330 (mtp85) REVERT: 5 67 ARG cc_start: 0.7648 (ttp80) cc_final: 0.7325 (ttp80) REVERT: 5 156 VAL cc_start: 0.8947 (p) cc_final: 0.8712 (p) REVERT: g 236 VAL cc_start: 0.9027 (t) cc_final: 0.8801 (m) REVERT: s 236 VAL cc_start: 0.8944 (t) cc_final: 0.8621 (m) REVERT: s 287 MET cc_start: 0.8297 (tpt) cc_final: 0.8026 (tpt) REVERT: s 291 MET cc_start: 0.7476 (mmm) cc_final: 0.7250 (mmt) REVERT: s 298 HIS cc_start: 0.8035 (m90) cc_final: 0.7620 (m90) REVERT: s 327 ASN cc_start: 0.8382 (t0) cc_final: 0.8117 (t0) REVERT: s 347 GLN cc_start: 0.8064 (mm110) cc_final: 0.7654 (mm110) REVERT: T 70 GLU cc_start: 0.8498 (pt0) cc_final: 0.8171 (tt0) REVERT: T 137 GLN cc_start: 0.8634 (tp40) cc_final: 0.8174 (tp40) REVERT: T 259 ILE cc_start: 0.7987 (OUTLIER) cc_final: 0.7757 (pp) REVERT: T 281 VAL cc_start: 0.9152 (m) cc_final: 0.8689 (p) REVERT: T 291 MET cc_start: 0.8342 (mmm) cc_final: 0.7972 (mmm) REVERT: T 292 ASP cc_start: 0.8191 (p0) cc_final: 0.7820 (p0) REVERT: h 52 LYS cc_start: 0.8560 (mmtp) cc_final: 0.8167 (mmtt) REVERT: h 74 ASN cc_start: 0.6794 (m-40) cc_final: 0.6584 (m110) REVERT: h 236 VAL cc_start: 0.9116 (t) cc_final: 0.8862 (m) REVERT: h 239 LEU cc_start: 0.9041 (mt) cc_final: 0.8752 (mt) REVERT: h 306 ILE cc_start: 0.9139 (mt) cc_final: 0.8930 (mt) REVERT: t 236 VAL cc_start: 0.9107 (t) cc_final: 0.8822 (m) REVERT: t 298 HIS cc_start: 0.8135 (m90) cc_final: 0.7765 (m90) REVERT: t 318 LEU cc_start: 0.8707 (mt) cc_final: 0.8379 (mp) REVERT: U 70 GLU cc_start: 0.8331 (pt0) cc_final: 0.7954 (pt0) REVERT: U 236 VAL cc_start: 0.9161 (t) cc_final: 0.8877 (m) REVERT: U 281 VAL cc_start: 0.9108 (m) cc_final: 0.8719 (p) REVERT: i 25 SER cc_start: 0.8777 (p) cc_final: 0.8548 (m) REVERT: i 149 LYS cc_start: 0.8759 (mtpt) cc_final: 0.8506 (mtpp) REVERT: i 236 VAL cc_start: 0.9042 (t) cc_final: 0.8718 (m) REVERT: i 306 ILE cc_start: 0.9236 (mt) cc_final: 0.8953 (mt) REVERT: u 79 VAL cc_start: 0.9401 (t) cc_final: 0.9186 (m) REVERT: u 99 ILE cc_start: 0.8600 (mp) cc_final: 0.8398 (mt) REVERT: u 197 ASN cc_start: 0.7868 (m-40) cc_final: 0.7662 (m110) REVERT: u 327 ASN cc_start: 0.8163 (t0) cc_final: 0.7913 (t0) REVERT: V 281 VAL cc_start: 0.9143 (m) cc_final: 0.8722 (p) REVERT: j 236 VAL cc_start: 0.9001 (t) cc_final: 0.8732 (m) REVERT: v 291 MET cc_start: 0.7730 (mmm) cc_final: 0.7511 (mmt) REVERT: v 327 ASN cc_start: 0.8397 (t0) cc_final: 0.8158 (t0) REVERT: W 70 GLU cc_start: 0.8471 (pt0) cc_final: 0.8039 (tt0) REVERT: W 137 GLN cc_start: 0.8697 (tp40) cc_final: 0.8360 (tp40) REVERT: W 259 ILE cc_start: 0.8049 (OUTLIER) cc_final: 0.7796 (pp) REVERT: W 281 VAL cc_start: 0.9127 (m) cc_final: 0.8659 (p) REVERT: W 291 MET cc_start: 0.8362 (mmm) cc_final: 0.8028 (mmm) REVERT: W 292 ASP cc_start: 0.8029 (p0) cc_final: 0.7673 (p0) REVERT: k 236 VAL cc_start: 0.9079 (t) cc_final: 0.8852 (m) REVERT: w 21 LEU cc_start: 0.8821 (pp) cc_final: 0.8582 (mp) REVERT: w 236 VAL cc_start: 0.9090 (t) cc_final: 0.8751 (m) REVERT: w 298 HIS cc_start: 0.8065 (m90) cc_final: 0.7684 (m90) REVERT: w 318 LEU cc_start: 0.8680 (mt) cc_final: 0.8419 (mp) REVERT: w 327 ASN cc_start: 0.8310 (t0) cc_final: 0.8063 (t0) REVERT: X 70 GLU cc_start: 0.8442 (pt0) cc_final: 0.8070 (pt0) REVERT: X 137 GLN cc_start: 0.8687 (tp40) cc_final: 0.8385 (tp40) REVERT: X 259 ILE cc_start: 0.7814 (OUTLIER) cc_final: 0.7607 (pp) REVERT: X 281 VAL cc_start: 0.9132 (m) cc_final: 0.8673 (p) REVERT: l 149 LYS cc_start: 0.8681 (mtpt) cc_final: 0.8368 (mtpp) REVERT: l 236 VAL cc_start: 0.9045 (t) cc_final: 0.8683 (m) REVERT: x 99 ILE cc_start: 0.8770 (mp) cc_final: 0.8568 (mt) REVERT: x 287 MET cc_start: 0.8181 (tpt) cc_final: 0.7966 (tpt) REVERT: x 327 ASN cc_start: 0.8307 (t0) cc_final: 0.8087 (t0) outliers start: 42 outliers final: 10 residues processed: 3525 average time/residue: 0.9625 time to fit residues: 5741.0278 Evaluate side-chains 2278 residues out of total 11064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 2264 time to evaluate : 8.461 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain M residue 127 VAL Chi-restraints excluded: chain N residue 127 VAL Chi-restraints excluded: chain O residue 127 VAL Chi-restraints excluded: chain P residue 127 VAL Chi-restraints excluded: chain Q residue 127 VAL Chi-restraints excluded: chain R residue 127 VAL Chi-restraints excluded: chain S residue 83 VAL Chi-restraints excluded: chain S residue 259 ILE Chi-restraints excluded: chain s residue 129 VAL Chi-restraints excluded: chain T residue 259 ILE Chi-restraints excluded: chain U residue 83 VAL Chi-restraints excluded: chain W residue 259 ILE Chi-restraints excluded: chain X residue 83 VAL Chi-restraints excluded: chain X residue 259 ILE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1392 random chunks: chunk 1175 optimal weight: 5.9990 chunk 1055 optimal weight: 4.9990 chunk 585 optimal weight: 0.8980 chunk 360 optimal weight: 6.9990 chunk 711 optimal weight: 2.9990 chunk 563 optimal weight: 5.9990 chunk 1091 optimal weight: 0.8980 chunk 422 optimal weight: 9.9990 chunk 663 optimal weight: 2.9990 chunk 812 optimal weight: 4.9990 chunk 1264 optimal weight: 5.9990 overall best weight: 2.5586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 67 GLN ** A 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 44 ASN G 94 GLN G 251 ASN G 356 ASN M 158 GLN ** H 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 77 GLN H 94 GLN H 251 ASN H 356 ASN I 44 ASN I 112 GLN I 197 ASN I 251 ASN I 356 ASN ** I 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 44 ASN J 251 ASN J 356 ASN K 44 ASN K 251 ASN K 356 ASN ** K 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 44 ASN L 251 ASN L 356 ASN ** N 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 158 GLN ** O 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 158 GLN ** B 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 97 ASN C 4 GLN C 94 GLN D 4 GLN ** D 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 4 GLN E 97 ASN F 67 GLN ** F 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 77 GLN S 94 GLN S 133 HIS S 328 GLN ** a 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 92 GLN e 9 ASN e 78 GLN ** e 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 158 GLN d 9 ASN d 158 GLN b 9 ASN b 158 GLN ** 1 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 158 GLN ** 2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 5 GLN 3 92 GLN q 158 GLN ** f 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 71 ASN g 11 ASN g 44 ASN g 94 GLN ** g 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 223 ASN g 298 HIS g 347 GLN s 186 GLN s 252 ASN s 347 GLN s 377 GLN T 77 GLN T 94 GLN T 133 HIS T 328 GLN ** h 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 350 GLN t 94 GLN t 186 GLN U 77 GLN U 133 HIS U 328 GLN U 350 GLN i 94 GLN i 172 ASN i 251 ASN i 252 ASN i 298 HIS i 328 GLN i 350 GLN u 136 GLN u 186 GLN u 252 ASN V 77 GLN V 94 GLN V 133 HIS V 197 ASN V 328 GLN j 94 GLN j 298 HIS j 333 ASN j 350 GLN v 112 GLN v 133 HIS v 186 GLN v 252 ASN ** v 347 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 350 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 77 GLN W 133 HIS W 251 ASN W 269 ASN W 328 GLN W 350 GLN ** k 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 350 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 94 GLN w 186 GLN X 77 GLN X 94 GLN X 133 HIS X 328 GLN l 94 GLN l 172 ASN l 251 ASN l 252 ASN l 298 HIS l 328 GLN l 350 GLN x 74 ASN x 186 GLN x 252 ASN ** x 347 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 350 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 377 GLN Total number of N/Q/H flips: 117 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8006 moved from start: 0.2253 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.058 109674 Z= 0.233 Angle : 0.677 9.052 149184 Z= 0.358 Chirality : 0.047 0.203 16854 Planarity : 0.005 0.063 19680 Dihedral : 6.892 84.351 15336 Min Nonbonded Distance : 2.002 Molprobity Statistics. All-atom Clashscore : 11.17 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.19 % Favored : 90.81 % Rotamer: Outliers : 2.99 % Allowed : 11.25 % Favored : 85.76 % 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: -4.46 (0.06), residues: 14124 helix: -3.11 (0.06), residues: 3600 sheet: -2.88 (0.09), residues: 2742 loop : -2.95 (0.06), residues: 7782 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP g 188 HIS 0.004 0.001 HIS V 298 PHE 0.026 0.002 PHE k 321 TYR 0.021 0.001 TYR H 337 ARG 0.009 0.001 ARG L 196 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28248 Ramachandran restraints generated. 14124 Oldfield, 0 Emsley, 14124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28248 Ramachandran restraints generated. 14124 Oldfield, 0 Emsley, 14124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2842 residues out of total 11064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 331 poor density : 2511 time to evaluate : 8.817 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 28 LEU cc_start: 0.6794 (tt) cc_final: 0.6405 (mt) REVERT: A 78 ARG cc_start: 0.7800 (ttp-170) cc_final: 0.7476 (mtt180) REVERT: G 192 THR cc_start: 0.7101 (t) cc_final: 0.6771 (m) REVERT: G 306 ILE cc_start: 0.8081 (mm) cc_final: 0.7799 (mm) REVERT: M 108 LYS cc_start: 0.8691 (ptmt) cc_final: 0.8211 (ptmm) REVERT: M 150 VAL cc_start: 0.8798 (OUTLIER) cc_final: 0.8501 (t) REVERT: H 192 THR cc_start: 0.7562 (t) cc_final: 0.7130 (m) REVERT: H 306 ILE cc_start: 0.8163 (mm) cc_final: 0.7800 (mm) REVERT: I 192 THR cc_start: 0.7073 (t) cc_final: 0.6644 (m) REVERT: I 306 ILE cc_start: 0.8143 (mm) cc_final: 0.7758 (mm) REVERT: J 192 THR cc_start: 0.6949 (t) cc_final: 0.6569 (m) REVERT: J 306 ILE cc_start: 0.8222 (mm) cc_final: 0.7926 (mm) REVERT: K 306 ILE cc_start: 0.8064 (mm) cc_final: 0.7744 (mm) REVERT: L 47 VAL cc_start: 0.7958 (p) cc_final: 0.7616 (m) REVERT: L 53 LYS cc_start: 0.7550 (pttm) cc_final: 0.7314 (ptmm) REVERT: L 192 THR cc_start: 0.7068 (t) cc_final: 0.6672 (m) REVERT: L 255 ILE cc_start: 0.9459 (mp) cc_final: 0.9192 (mp) REVERT: L 265 ARG cc_start: 0.7991 (mpt-90) cc_final: 0.7649 (mtt-85) REVERT: P 43 MET cc_start: 0.8240 (ptp) cc_final: 0.7987 (ptp) REVERT: B 28 LEU cc_start: 0.6460 (tt) cc_final: 0.6093 (mt) REVERT: C 28 LEU cc_start: 0.7040 (tt) cc_final: 0.6627 (mt) REVERT: E 95 THR cc_start: 0.9185 (p) cc_final: 0.8821 (t) REVERT: F 71 MET cc_start: 0.7196 (mtt) cc_final: 0.6835 (mtt) REVERT: F 95 THR cc_start: 0.9354 (p) cc_final: 0.9002 (t) REVERT: S 9 VAL cc_start: 0.8833 (OUTLIER) cc_final: 0.8584 (m) REVERT: S 50 THR cc_start: 0.6940 (m) cc_final: 0.6650 (t) REVERT: S 73 TYR cc_start: 0.8862 (m-80) cc_final: 0.8045 (m-80) REVERT: S 281 VAL cc_start: 0.9006 (m) cc_final: 0.8577 (p) REVERT: d 154 ASN cc_start: 0.8838 (t0) cc_final: 0.8433 (t0) REVERT: m 71 ASN cc_start: 0.8807 (m-40) cc_final: 0.8523 (m-40) REVERT: m 153 ILE cc_start: 0.9195 (mm) cc_final: 0.8869 (mm) REVERT: b 35 THR cc_start: 0.8982 (t) cc_final: 0.8761 (t) REVERT: n 139 ARG cc_start: 0.7713 (mtp180) cc_final: 0.7484 (mtp85) REVERT: 1 159 LEU cc_start: 0.9325 (mt) cc_final: 0.9125 (mp) REVERT: o 51 MET cc_start: 0.8353 (mmt) cc_final: 0.8090 (mmt) REVERT: o 71 ASN cc_start: 0.8774 (m-40) cc_final: 0.8550 (m-40) REVERT: p 71 ASN cc_start: 0.8876 (m-40) cc_final: 0.8567 (m-40) REVERT: p 139 ARG cc_start: 0.7926 (mtp180) cc_final: 0.7333 (mtp85) REVERT: p 153 ILE cc_start: 0.9122 (mm) cc_final: 0.8776 (mm) REVERT: 3 63 ASN cc_start: 0.8494 (p0) cc_final: 0.8143 (p0) REVERT: q 139 ARG cc_start: 0.7945 (mtp180) cc_final: 0.7626 (mtp85) REVERT: 4 63 ASN cc_start: 0.8336 (p0) cc_final: 0.8088 (p0) REVERT: f 153 ILE cc_start: 0.9321 (mm) cc_final: 0.8925 (mm) REVERT: f 154 ASN cc_start: 0.8979 (t0) cc_final: 0.8725 (t0) REVERT: r 71 ASN cc_start: 0.8799 (m-40) cc_final: 0.8578 (m-40) REVERT: r 139 ARG cc_start: 0.7795 (mtp180) cc_final: 0.7231 (mtp85) REVERT: 5 147 VAL cc_start: 0.8252 (m) cc_final: 0.8051 (m) REVERT: g 25 SER cc_start: 0.8840 (p) cc_final: 0.8634 (m) REVERT: g 99 ILE cc_start: 0.9142 (OUTLIER) cc_final: 0.8767 (pt) REVERT: g 151 ARG cc_start: 0.7542 (mtt90) cc_final: 0.7323 (mtp85) REVERT: g 224 LYS cc_start: 0.8441 (OUTLIER) cc_final: 0.8210 (mmtm) REVERT: g 269 ASN cc_start: 0.7509 (t0) cc_final: 0.7171 (t0) REVERT: s 236 VAL cc_start: 0.8920 (t) cc_final: 0.8548 (m) REVERT: s 327 ASN cc_start: 0.8366 (t0) cc_final: 0.8061 (t0) REVERT: s 353 VAL cc_start: 0.9038 (OUTLIER) cc_final: 0.8792 (m) REVERT: T 9 VAL cc_start: 0.8901 (OUTLIER) cc_final: 0.8629 (m) REVERT: T 73 TYR cc_start: 0.8772 (m-80) cc_final: 0.8422 (m-10) REVERT: T 137 GLN cc_start: 0.8529 (tp40) cc_final: 0.8144 (tp40) REVERT: T 281 VAL cc_start: 0.9204 (m) cc_final: 0.8795 (p) REVERT: T 318 LEU cc_start: 0.8834 (mm) cc_final: 0.8586 (mp) REVERT: h 48 LEU cc_start: 0.8336 (tp) cc_final: 0.8119 (tp) REVERT: h 99 ILE cc_start: 0.9148 (OUTLIER) cc_final: 0.8750 (pt) REVERT: h 239 LEU cc_start: 0.8859 (mt) cc_final: 0.8533 (mt) REVERT: h 312 LYS cc_start: 0.8236 (tppt) cc_final: 0.8028 (tppp) REVERT: t 73 TYR cc_start: 0.8860 (m-80) cc_final: 0.8519 (m-80) REVERT: t 236 VAL cc_start: 0.9083 (t) cc_final: 0.8739 (m) REVERT: t 353 VAL cc_start: 0.8900 (OUTLIER) cc_final: 0.8685 (m) REVERT: U 180 MET cc_start: 0.8297 (ttm) cc_final: 0.8010 (ttt) REVERT: U 236 VAL cc_start: 0.9067 (t) cc_final: 0.8765 (m) REVERT: U 281 VAL cc_start: 0.9084 (m) cc_final: 0.8764 (p) REVERT: i 99 ILE cc_start: 0.9109 (OUTLIER) cc_final: 0.8731 (pt) REVERT: i 236 VAL cc_start: 0.8990 (t) cc_final: 0.8714 (m) REVERT: i 239 LEU cc_start: 0.8915 (OUTLIER) cc_final: 0.8664 (mt) REVERT: i 259 ILE cc_start: 0.8438 (OUTLIER) cc_final: 0.8216 (pp) REVERT: u 136 GLN cc_start: 0.7740 (mm110) cc_final: 0.7327 (mm-40) REVERT: u 298 HIS cc_start: 0.8205 (m-70) cc_final: 0.7539 (m90) REVERT: u 327 ASN cc_start: 0.8285 (t0) cc_final: 0.7978 (t0) REVERT: V 9 VAL cc_start: 0.8846 (OUTLIER) cc_final: 0.8523 (m) REVERT: V 50 THR cc_start: 0.6860 (m) cc_final: 0.6606 (t) REVERT: V 73 TYR cc_start: 0.8842 (m-80) cc_final: 0.8111 (m-80) REVERT: V 281 VAL cc_start: 0.9054 (m) cc_final: 0.8653 (p) REVERT: j 99 ILE cc_start: 0.9080 (OUTLIER) cc_final: 0.8731 (pt) REVERT: j 236 VAL cc_start: 0.8967 (t) cc_final: 0.8695 (m) REVERT: j 295 LEU cc_start: 0.7693 (mt) cc_final: 0.7385 (mt) REVERT: j 312 LYS cc_start: 0.8222 (tppt) cc_final: 0.7950 (tppp) REVERT: v 298 HIS cc_start: 0.8162 (m-70) cc_final: 0.7936 (m90) REVERT: v 327 ASN cc_start: 0.8462 (t0) cc_final: 0.8186 (t0) REVERT: W 9 VAL cc_start: 0.9009 (OUTLIER) cc_final: 0.8654 (m) REVERT: W 73 TYR cc_start: 0.8769 (m-80) cc_final: 0.8488 (m-10) REVERT: W 281 VAL cc_start: 0.9135 (m) cc_final: 0.8615 (p) REVERT: W 318 LEU cc_start: 0.8849 (mm) cc_final: 0.8545 (mp) REVERT: k 261 ASP cc_start: 0.6300 (t0) cc_final: 0.6057 (t0) REVERT: k 295 LEU cc_start: 0.7812 (mt) cc_final: 0.7379 (mt) REVERT: k 312 LYS cc_start: 0.8452 (tppt) cc_final: 0.7993 (tppp) REVERT: w 73 TYR cc_start: 0.8817 (m-80) cc_final: 0.8553 (m-80) REVERT: w 327 ASN cc_start: 0.8338 (t0) cc_final: 0.7993 (t0) REVERT: w 353 VAL cc_start: 0.8917 (OUTLIER) cc_final: 0.8667 (m) REVERT: X 9 VAL cc_start: 0.8972 (OUTLIER) cc_final: 0.8617 (m) REVERT: X 137 GLN cc_start: 0.8665 (tp40) cc_final: 0.8237 (tp40) REVERT: X 281 VAL cc_start: 0.9105 (m) cc_final: 0.8681 (p) REVERT: l 218 TRP cc_start: 0.8850 (p90) cc_final: 0.8442 (p90) REVERT: l 321 PHE cc_start: 0.7622 (t80) cc_final: 0.7407 (t80) REVERT: l 353 VAL cc_start: 0.8737 (OUTLIER) cc_final: 0.8527 (p) REVERT: x 298 HIS cc_start: 0.8084 (m-70) cc_final: 0.7853 (m90) REVERT: x 327 ASN cc_start: 0.8459 (t0) cc_final: 0.8171 (t0) outliers start: 331 outliers final: 159 residues processed: 2710 average time/residue: 0.9051 time to fit residues: 4240.7053 Evaluate side-chains 2309 residues out of total 11064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 176 poor density : 2133 time to evaluate : 7.774 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 65 ARG Chi-restraints excluded: chain G residue 80 ILE Chi-restraints excluded: chain G residue 81 VAL Chi-restraints excluded: chain M residue 17 VAL Chi-restraints excluded: chain M residue 25 SER Chi-restraints excluded: chain M residue 102 THR Chi-restraints excluded: chain M residue 103 LEU Chi-restraints excluded: chain M residue 127 VAL Chi-restraints excluded: chain M residue 150 VAL Chi-restraints excluded: chain H residue 79 VAL Chi-restraints excluded: chain H residue 80 ILE Chi-restraints excluded: chain H residue 334 PHE Chi-restraints excluded: chain I residue 79 VAL Chi-restraints excluded: chain I residue 80 ILE Chi-restraints excluded: chain I residue 337 TYR Chi-restraints excluded: chain J residue 79 VAL Chi-restraints excluded: chain J residue 80 ILE Chi-restraints excluded: chain J residue 81 VAL Chi-restraints excluded: chain J residue 337 TYR Chi-restraints excluded: chain K residue 79 VAL Chi-restraints excluded: chain K residue 80 ILE Chi-restraints excluded: chain L residue 79 VAL Chi-restraints excluded: chain L residue 80 ILE Chi-restraints excluded: chain L residue 81 VAL Chi-restraints excluded: chain L residue 334 PHE Chi-restraints excluded: chain N residue 102 THR Chi-restraints excluded: chain N residue 127 VAL Chi-restraints excluded: chain O residue 17 VAL Chi-restraints excluded: chain O residue 43 MET Chi-restraints excluded: chain O residue 102 THR Chi-restraints excluded: chain O residue 127 VAL Chi-restraints excluded: chain P residue 17 VAL Chi-restraints excluded: chain P residue 25 SER Chi-restraints excluded: chain P residue 102 THR Chi-restraints excluded: chain P residue 103 LEU Chi-restraints excluded: chain P residue 127 VAL Chi-restraints excluded: chain Q residue 102 THR Chi-restraints excluded: chain Q residue 127 VAL Chi-restraints excluded: chain Q residue 165 ASP Chi-restraints excluded: chain R residue 17 VAL Chi-restraints excluded: chain R residue 102 THR Chi-restraints excluded: chain R residue 103 LEU Chi-restraints excluded: chain R residue 127 VAL Chi-restraints excluded: chain B residue 77 ASP Chi-restraints excluded: chain E residue 133 LEU Chi-restraints excluded: chain F residue 77 ASP Chi-restraints excluded: chain F residue 117 LEU Chi-restraints excluded: chain S residue 9 VAL Chi-restraints excluded: chain S residue 24 SER Chi-restraints excluded: chain S residue 83 VAL Chi-restraints excluded: chain S residue 176 LYS Chi-restraints excluded: chain S residue 187 VAL Chi-restraints excluded: chain S residue 244 THR Chi-restraints excluded: chain S residue 341 ASP Chi-restraints excluded: chain S residue 353 VAL Chi-restraints excluded: chain S residue 372 VAL Chi-restraints excluded: chain a residue 59 LYS Chi-restraints excluded: chain e residue 25 SER Chi-restraints excluded: chain m residue 147 VAL Chi-restraints excluded: chain b residue 56 MET Chi-restraints excluded: chain n residue 84 VAL Chi-restraints excluded: chain n residue 96 SER Chi-restraints excluded: chain n residue 147 VAL Chi-restraints excluded: chain n residue 156 VAL Chi-restraints excluded: chain c residue 10 THR Chi-restraints excluded: chain c residue 25 SER Chi-restraints excluded: chain o residue 96 SER Chi-restraints excluded: chain o residue 147 VAL Chi-restraints excluded: chain 2 residue 35 THR Chi-restraints excluded: chain 2 residue 56 MET Chi-restraints excluded: chain 2 residue 71 ASN Chi-restraints excluded: chain p residue 147 VAL Chi-restraints excluded: chain 3 residue 35 THR Chi-restraints excluded: chain q residue 147 VAL Chi-restraints excluded: chain q residue 156 VAL Chi-restraints excluded: chain 4 residue 35 THR Chi-restraints excluded: chain r residue 147 VAL Chi-restraints excluded: chain 5 residue 35 THR Chi-restraints excluded: chain 5 residue 56 MET Chi-restraints excluded: chain 5 residue 71 ASN Chi-restraints excluded: chain g residue 99 ILE Chi-restraints excluded: chain g residue 102 ILE Chi-restraints excluded: chain g residue 157 ASP Chi-restraints excluded: chain g residue 224 LYS Chi-restraints excluded: chain g residue 230 THR Chi-restraints excluded: chain g residue 354 TYR Chi-restraints excluded: chain g residue 362 VAL Chi-restraints excluded: chain s residue 34 THR Chi-restraints excluded: chain s residue 72 ILE Chi-restraints excluded: chain s residue 129 VAL Chi-restraints excluded: chain s residue 251 ASN Chi-restraints excluded: chain s residue 309 THR Chi-restraints excluded: chain s residue 353 VAL Chi-restraints excluded: chain s residue 382 VAL Chi-restraints excluded: chain T residue 9 VAL Chi-restraints excluded: chain T residue 24 SER Chi-restraints excluded: chain T residue 109 THR Chi-restraints excluded: chain T residue 187 VAL Chi-restraints excluded: chain T residue 244 THR Chi-restraints excluded: chain T residue 341 ASP Chi-restraints excluded: chain T residue 353 VAL Chi-restraints excluded: chain T residue 372 VAL Chi-restraints excluded: chain h residue 99 ILE Chi-restraints excluded: chain h residue 129 VAL Chi-restraints excluded: chain h residue 230 THR Chi-restraints excluded: chain h residue 362 VAL Chi-restraints excluded: chain h residue 372 VAL Chi-restraints excluded: chain t residue 302 VAL Chi-restraints excluded: chain t residue 309 THR Chi-restraints excluded: chain t residue 353 VAL Chi-restraints excluded: chain t residue 380 THR Chi-restraints excluded: chain t residue 382 VAL Chi-restraints excluded: chain U residue 83 VAL Chi-restraints excluded: chain U residue 109 THR Chi-restraints excluded: chain U residue 129 VAL Chi-restraints excluded: chain U residue 244 THR Chi-restraints excluded: chain U residue 341 ASP Chi-restraints excluded: chain U residue 353 VAL Chi-restraints excluded: chain U residue 372 VAL Chi-restraints excluded: chain i residue 99 ILE Chi-restraints excluded: chain i residue 239 LEU Chi-restraints excluded: chain i residue 259 ILE Chi-restraints excluded: chain i residue 354 TYR Chi-restraints excluded: chain i residue 362 VAL Chi-restraints excluded: chain i residue 372 VAL Chi-restraints excluded: chain u residue 72 ILE Chi-restraints excluded: chain u residue 380 THR Chi-restraints excluded: chain u residue 382 VAL Chi-restraints excluded: chain V residue 9 VAL Chi-restraints excluded: chain V residue 24 SER Chi-restraints excluded: chain V residue 83 VAL Chi-restraints excluded: chain V residue 187 VAL Chi-restraints excluded: chain V residue 212 ASP Chi-restraints excluded: chain V residue 244 THR Chi-restraints excluded: chain V residue 372 VAL Chi-restraints excluded: chain j residue 99 ILE Chi-restraints excluded: chain j residue 157 ASP Chi-restraints excluded: chain j residue 230 THR Chi-restraints excluded: chain j residue 302 VAL Chi-restraints excluded: chain j residue 354 TYR Chi-restraints excluded: chain j residue 362 VAL Chi-restraints excluded: chain v residue 72 ILE Chi-restraints excluded: chain v residue 79 VAL Chi-restraints excluded: chain v residue 251 ASN Chi-restraints excluded: chain v residue 380 THR Chi-restraints excluded: chain v residue 382 VAL Chi-restraints excluded: chain W residue 9 VAL Chi-restraints excluded: chain W residue 24 SER Chi-restraints excluded: chain W residue 109 THR Chi-restraints excluded: chain W residue 187 VAL Chi-restraints excluded: chain W residue 244 THR Chi-restraints excluded: chain W residue 335 GLU Chi-restraints excluded: chain W residue 341 ASP Chi-restraints excluded: chain W residue 353 VAL Chi-restraints excluded: chain W residue 372 VAL Chi-restraints excluded: chain k residue 129 VAL Chi-restraints excluded: chain k residue 157 ASP Chi-restraints excluded: chain k residue 230 THR Chi-restraints excluded: chain k residue 362 VAL Chi-restraints excluded: chain k residue 372 VAL Chi-restraints excluded: chain w residue 47 VAL Chi-restraints excluded: chain w residue 251 ASN Chi-restraints excluded: chain w residue 353 VAL Chi-restraints excluded: chain w residue 380 THR Chi-restraints excluded: chain w residue 382 VAL Chi-restraints excluded: chain X residue 9 VAL Chi-restraints excluded: chain X residue 24 SER Chi-restraints excluded: chain X residue 83 VAL Chi-restraints excluded: chain X residue 109 THR Chi-restraints excluded: chain X residue 129 VAL Chi-restraints excluded: chain X residue 244 THR Chi-restraints excluded: chain X residue 372 VAL Chi-restraints excluded: chain l residue 353 VAL Chi-restraints excluded: chain l residue 362 VAL Chi-restraints excluded: chain l residue 372 VAL Chi-restraints excluded: chain x residue 309 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1392 random chunks: chunk 702 optimal weight: 0.0270 chunk 392 optimal weight: 5.9990 chunk 1052 optimal weight: 8.9990 chunk 860 optimal weight: 20.0000 chunk 348 optimal weight: 0.9980 chunk 1266 optimal weight: 8.9990 chunk 1368 optimal weight: 7.9990 chunk 1127 optimal weight: 0.6980 chunk 1255 optimal weight: 20.0000 chunk 431 optimal weight: 8.9990 chunk 1015 optimal weight: 0.6980 overall best weight: 1.6840 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 197 ASN ** I 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 44 ASN J 112 GLN ** K 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 251 ASN ** N 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 79 GLN C 97 ASN ** D 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 79 GLN F 97 ASN S 133 HIS a 154 ASN ** 0 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 154 ASN d 158 GLN b 154 ASN 1 63 ASN ** 1 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 158 GLN 4 37 GLN ** 4 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 158 GLN ** 5 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 44 ASN g 172 ASN g 186 GLN g 251 ASN g 333 ASN s 94 GLN ** s 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 269 ASN h 333 ASN t 94 GLN i 11 ASN i 172 ASN ** i 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 197 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 133 HIS V 137 GLN V 350 GLN j 186 GLN j 251 ASN j 298 HIS j 333 ASN v 347 GLN v 350 GLN W 77 GLN k 172 ASN k 350 GLN w 94 GLN l 186 GLN l 333 ASN x 44 ASN Total number of N/Q/H flips: 44 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7995 moved from start: 0.2780 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 109674 Z= 0.182 Angle : 0.616 12.173 149184 Z= 0.321 Chirality : 0.045 0.235 16854 Planarity : 0.004 0.062 19680 Dihedral : 6.293 83.670 15328 Min Nonbonded Distance : 2.101 Molprobity Statistics. All-atom Clashscore : 10.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.13 % Favored : 90.87 % Rotamer: Outliers : 3.52 % Allowed : 13.11 % Favored : 83.37 % 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: -3.69 (0.06), residues: 14124 helix: -2.16 (0.08), residues: 3516 sheet: -2.55 (0.09), residues: 2658 loop : -2.59 (0.06), residues: 7950 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP G 188 HIS 0.003 0.001 HIS g 298 PHE 0.027 0.002 PHE k 321 TYR 0.017 0.001 TYR X 169 ARG 0.008 0.000 ARG 5 67 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28248 Ramachandran restraints generated. 14124 Oldfield, 0 Emsley, 14124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28248 Ramachandran restraints generated. 14124 Oldfield, 0 Emsley, 14124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2799 residues out of total 11064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 389 poor density : 2410 time to evaluate : 8.504 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: A 28 LEU cc_start: 0.6756 (OUTLIER) cc_final: 0.6474 (mt) REVERT: A 97 ASN cc_start: 0.8589 (p0) cc_final: 0.8369 (p0) REVERT: A 121 ARG cc_start: 0.8168 (tpp80) cc_final: 0.7808 (tpp80) REVERT: G 188 TRP cc_start: 0.6001 (t60) cc_final: 0.5730 (t60) REVERT: G 265 ARG cc_start: 0.7949 (mpt-90) cc_final: 0.7740 (mtt-85) REVERT: G 306 ILE cc_start: 0.8166 (mm) cc_final: 0.7863 (mm) REVERT: G 377 GLN cc_start: 0.7431 (tt0) cc_final: 0.7210 (tt0) REVERT: M 108 LYS cc_start: 0.8662 (ptmt) cc_final: 0.8165 (ptmm) REVERT: M 150 VAL cc_start: 0.8760 (OUTLIER) cc_final: 0.8482 (t) REVERT: H 143 MET cc_start: 0.8185 (mmm) cc_final: 0.7974 (mtp) REVERT: H 192 THR cc_start: 0.7589 (t) cc_final: 0.7162 (m) REVERT: H 306 ILE cc_start: 0.8199 (mm) cc_final: 0.7768 (mm) REVERT: H 375 THR cc_start: 0.9104 (OUTLIER) cc_final: 0.8872 (m) REVERT: I 143 MET cc_start: 0.8308 (mmm) cc_final: 0.7561 (mtp) REVERT: I 306 ILE cc_start: 0.8190 (mm) cc_final: 0.7802 (mm) REVERT: I 356 ASN cc_start: 0.8742 (m110) cc_final: 0.8336 (m-40) REVERT: J 143 MET cc_start: 0.8529 (tpp) cc_final: 0.8123 (ttm) REVERT: J 192 THR cc_start: 0.6887 (t) cc_final: 0.6527 (m) REVERT: J 306 ILE cc_start: 0.8327 (mm) cc_final: 0.8029 (mm) REVERT: K 306 ILE cc_start: 0.8168 (mm) cc_final: 0.7877 (mm) REVERT: K 375 THR cc_start: 0.9121 (OUTLIER) cc_final: 0.8910 (m) REVERT: L 53 LYS cc_start: 0.7641 (pttm) cc_final: 0.7391 (ptmm) REVERT: L 156 LEU cc_start: 0.9019 (mt) cc_final: 0.8692 (mt) REVERT: L 192 THR cc_start: 0.7068 (t) cc_final: 0.6630 (m) REVERT: L 265 ARG cc_start: 0.7948 (mpt-90) cc_final: 0.7623 (mtt-85) REVERT: P 43 MET cc_start: 0.8273 (ptp) cc_final: 0.8035 (ptp) REVERT: B 28 LEU cc_start: 0.6361 (tt) cc_final: 0.6104 (mt) REVERT: B 71 MET cc_start: 0.7187 (mtt) cc_final: 0.6819 (mtt) REVERT: C 28 LEU cc_start: 0.6944 (tt) cc_final: 0.6544 (mt) REVERT: E 95 THR cc_start: 0.9184 (p) cc_final: 0.8845 (t) REVERT: E 148 LEU cc_start: 0.8450 (OUTLIER) cc_final: 0.8240 (tp) REVERT: F 95 THR cc_start: 0.9312 (p) cc_final: 0.8999 (t) REVERT: S 9 VAL cc_start: 0.8832 (OUTLIER) cc_final: 0.8593 (m) REVERT: S 50 THR cc_start: 0.7080 (m) cc_final: 0.6565 (t) REVERT: S 52 LYS cc_start: 0.7969 (mmmm) cc_final: 0.7510 (mmmt) REVERT: S 73 TYR cc_start: 0.8831 (m-80) cc_final: 0.8009 (m-80) REVERT: S 270 ARG cc_start: 0.8674 (ttm-80) cc_final: 0.8387 (ttm-80) REVERT: S 281 VAL cc_start: 0.8973 (m) cc_final: 0.8590 (p) REVERT: m 153 ILE cc_start: 0.9191 (mm) cc_final: 0.8951 (mm) REVERT: b 165 ASP cc_start: 0.7410 (p0) cc_final: 0.7195 (p0) REVERT: n 139 ARG cc_start: 0.7803 (mtp180) cc_final: 0.7478 (mtp85) REVERT: o 71 ASN cc_start: 0.8756 (m-40) cc_final: 0.8516 (m-40) REVERT: 2 141 VAL cc_start: 0.9061 (OUTLIER) cc_final: 0.8841 (t) REVERT: 2 154 ASN cc_start: 0.7784 (t0) cc_final: 0.7467 (m-40) REVERT: p 139 ARG cc_start: 0.8102 (mtp180) cc_final: 0.7362 (mtp85) REVERT: p 153 ILE cc_start: 0.9120 (mm) cc_final: 0.8817 (mm) REVERT: 3 63 ASN cc_start: 0.8499 (p0) cc_final: 0.8125 (p0) REVERT: 3 141 VAL cc_start: 0.8906 (OUTLIER) cc_final: 0.8666 (t) REVERT: q 71 ASN cc_start: 0.8804 (m-40) cc_final: 0.8557 (m-40) REVERT: q 139 ARG cc_start: 0.8071 (mtp180) cc_final: 0.7620 (mtp85) REVERT: 4 159 LEU cc_start: 0.9409 (mt) cc_final: 0.9198 (mp) REVERT: r 71 ASN cc_start: 0.8806 (m-40) cc_final: 0.8595 (m-40) REVERT: 5 38 TYR cc_start: 0.8582 (t80) cc_final: 0.8238 (t80) REVERT: 5 141 VAL cc_start: 0.9114 (OUTLIER) cc_final: 0.8886 (t) REVERT: g 99 ILE cc_start: 0.9181 (OUTLIER) cc_final: 0.8749 (pt) REVERT: g 151 ARG cc_start: 0.7567 (mtt90) cc_final: 0.7350 (mtp85) REVERT: g 371 ARG cc_start: 0.8948 (OUTLIER) cc_final: 0.8022 (ptm-80) REVERT: s 188 TRP cc_start: 0.6037 (t-100) cc_final: 0.5773 (t-100) REVERT: s 327 ASN cc_start: 0.8371 (t0) cc_final: 0.8027 (t0) REVERT: s 353 VAL cc_start: 0.9002 (OUTLIER) cc_final: 0.8759 (m) REVERT: T 9 VAL cc_start: 0.8914 (OUTLIER) cc_final: 0.8607 (m) REVERT: T 73 TYR cc_start: 0.8798 (m-80) cc_final: 0.8359 (m-80) REVERT: T 137 GLN cc_start: 0.8520 (tp40) cc_final: 0.8198 (tp40) REVERT: T 281 VAL cc_start: 0.9169 (m) cc_final: 0.8824 (p) REVERT: T 318 LEU cc_start: 0.8888 (mm) cc_final: 0.8635 (mp) REVERT: h 48 LEU cc_start: 0.8301 (tp) cc_final: 0.8073 (tp) REVERT: h 99 ILE cc_start: 0.9253 (OUTLIER) cc_final: 0.8814 (pt) REVERT: h 312 LYS cc_start: 0.8337 (tppt) cc_final: 0.8034 (tppp) REVERT: h 350 GLN cc_start: 0.7355 (OUTLIER) cc_final: 0.7113 (pt0) REVERT: t 73 TYR cc_start: 0.8926 (m-80) cc_final: 0.8656 (m-80) REVERT: t 236 VAL cc_start: 0.9120 (t) cc_final: 0.8751 (m) REVERT: U 236 VAL cc_start: 0.9010 (t) cc_final: 0.8720 (m) REVERT: U 281 VAL cc_start: 0.9142 (m) cc_final: 0.8858 (p) REVERT: i 99 ILE cc_start: 0.9148 (OUTLIER) cc_final: 0.8892 (pt) REVERT: i 261 ASP cc_start: 0.6463 (t0) cc_final: 0.6075 (t0) REVERT: i 306 ILE cc_start: 0.8855 (mt) cc_final: 0.8633 (tt) REVERT: u 136 GLN cc_start: 0.7591 (mm110) cc_final: 0.7172 (mm-40) REVERT: u 298 HIS cc_start: 0.7879 (m-70) cc_final: 0.7601 (m90) REVERT: u 327 ASN cc_start: 0.8244 (t0) cc_final: 0.7918 (t0) REVERT: V 9 VAL cc_start: 0.8852 (OUTLIER) cc_final: 0.8488 (m) REVERT: V 50 THR cc_start: 0.6907 (m) cc_final: 0.6333 (t) REVERT: V 73 TYR cc_start: 0.8854 (m-80) cc_final: 0.7981 (m-80) REVERT: V 270 ARG cc_start: 0.8695 (ttm-80) cc_final: 0.8332 (ttm-80) REVERT: V 281 VAL cc_start: 0.9042 (m) cc_final: 0.8670 (p) REVERT: j 99 ILE cc_start: 0.9138 (OUTLIER) cc_final: 0.8685 (pt) REVERT: v 298 HIS cc_start: 0.8079 (m-70) cc_final: 0.7858 (m90) REVERT: v 322 MET cc_start: 0.7611 (tpp) cc_final: 0.7298 (mtp) REVERT: v 327 ASN cc_start: 0.8433 (t0) cc_final: 0.8190 (t0) REVERT: W 9 VAL cc_start: 0.8972 (OUTLIER) cc_final: 0.8600 (m) REVERT: W 73 TYR cc_start: 0.8827 (m-80) cc_final: 0.8528 (m-10) REVERT: W 281 VAL cc_start: 0.9106 (m) cc_final: 0.8709 (p) REVERT: W 318 LEU cc_start: 0.8886 (mm) cc_final: 0.8585 (mp) REVERT: w 73 TYR cc_start: 0.8892 (m-80) cc_final: 0.8623 (m-80) REVERT: w 136 GLN cc_start: 0.7625 (OUTLIER) cc_final: 0.7315 (mm-40) REVERT: w 298 HIS cc_start: 0.8101 (m90) cc_final: 0.7856 (m90) REVERT: w 327 ASN cc_start: 0.8362 (t0) cc_final: 0.8006 (t0) REVERT: X 218 TRP cc_start: 0.8726 (p90) cc_final: 0.8354 (p90) REVERT: X 281 VAL cc_start: 0.9182 (m) cc_final: 0.8785 (p) REVERT: l 112 GLN cc_start: 0.8365 (mp10) cc_final: 0.8088 (mp10) REVERT: l 218 TRP cc_start: 0.8891 (p90) cc_final: 0.8525 (p90) REVERT: x 287 MET cc_start: 0.8176 (tpp) cc_final: 0.6692 (tpp) REVERT: x 298 HIS cc_start: 0.8003 (m-70) cc_final: 0.7750 (m90) REVERT: x 327 ASN cc_start: 0.8482 (t0) cc_final: 0.8155 (t0) outliers start: 389 outliers final: 215 residues processed: 2663 average time/residue: 0.9280 time to fit residues: 4324.5356 Evaluate side-chains 2373 residues out of total 11064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 235 poor density : 2138 time to evaluate : 8.343 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 VAL Chi-restraints excluded: chain A residue 28 LEU Chi-restraints excluded: chain A residue 65 ARG Chi-restraints excluded: chain A residue 77 ASP Chi-restraints excluded: chain G residue 80 ILE Chi-restraints excluded: chain G residue 81 VAL Chi-restraints excluded: chain M residue 17 VAL Chi-restraints excluded: chain M residue 102 THR Chi-restraints excluded: chain M residue 127 VAL Chi-restraints excluded: chain M residue 150 VAL Chi-restraints excluded: chain H residue 79 VAL Chi-restraints excluded: chain H residue 80 ILE Chi-restraints excluded: chain H residue 141 THR Chi-restraints excluded: chain H residue 375 THR Chi-restraints excluded: chain I residue 79 VAL Chi-restraints excluded: chain I residue 80 ILE Chi-restraints excluded: chain I residue 141 THR Chi-restraints excluded: chain I residue 334 PHE Chi-restraints excluded: chain J residue 79 VAL Chi-restraints excluded: chain J residue 80 ILE Chi-restraints excluded: chain J residue 81 VAL Chi-restraints excluded: chain J residue 141 THR Chi-restraints excluded: chain J residue 334 PHE Chi-restraints excluded: chain K residue 18 THR Chi-restraints excluded: chain K residue 79 VAL Chi-restraints excluded: chain K residue 80 ILE Chi-restraints excluded: chain K residue 311 VAL Chi-restraints excluded: chain K residue 334 PHE Chi-restraints excluded: chain K residue 375 THR Chi-restraints excluded: chain L residue 18 THR Chi-restraints excluded: chain L residue 80 ILE Chi-restraints excluded: chain L residue 141 THR Chi-restraints excluded: chain L residue 334 PHE Chi-restraints excluded: chain L residue 372 VAL Chi-restraints excluded: chain N residue 3 ILE Chi-restraints excluded: chain N residue 127 VAL Chi-restraints excluded: chain O residue 17 VAL Chi-restraints excluded: chain O residue 102 THR Chi-restraints excluded: chain O residue 103 LEU Chi-restraints excluded: chain O residue 106 LEU Chi-restraints excluded: chain O residue 127 VAL Chi-restraints excluded: chain P residue 3 ILE Chi-restraints excluded: chain P residue 17 VAL Chi-restraints excluded: chain P residue 102 THR Chi-restraints excluded: chain P residue 103 LEU Chi-restraints excluded: chain P residue 106 LEU Chi-restraints excluded: chain P residue 127 VAL Chi-restraints excluded: chain Q residue 102 THR Chi-restraints excluded: chain Q residue 127 VAL Chi-restraints excluded: chain Q residue 165 ASP Chi-restraints excluded: chain R residue 17 VAL Chi-restraints excluded: chain R residue 102 THR Chi-restraints excluded: chain R residue 103 LEU Chi-restraints excluded: chain R residue 127 VAL Chi-restraints excluded: chain B residue 77 ASP Chi-restraints excluded: chain B residue 78 ARG Chi-restraints excluded: chain C residue 43 SER Chi-restraints excluded: chain C residue 77 ASP Chi-restraints excluded: chain D residue 52 GLU Chi-restraints excluded: chain D residue 77 ASP Chi-restraints excluded: chain E residue 77 ASP Chi-restraints excluded: chain E residue 133 LEU Chi-restraints excluded: chain E residue 148 LEU Chi-restraints excluded: chain F residue 43 SER Chi-restraints excluded: chain F residue 77 ASP Chi-restraints excluded: chain F residue 117 LEU Chi-restraints excluded: chain S residue 9 VAL Chi-restraints excluded: chain S residue 83 VAL Chi-restraints excluded: chain S residue 176 LYS Chi-restraints excluded: chain S residue 187 VAL Chi-restraints excluded: chain S residue 341 ASP Chi-restraints excluded: chain S residue 353 VAL Chi-restraints excluded: chain S residue 372 VAL Chi-restraints excluded: chain S residue 376 ASP Chi-restraints excluded: chain a residue 59 LYS Chi-restraints excluded: chain a residue 147 VAL Chi-restraints excluded: chain 0 residue 35 THR Chi-restraints excluded: chain 0 residue 159 LEU Chi-restraints excluded: chain e residue 25 SER Chi-restraints excluded: chain e residue 147 VAL Chi-restraints excluded: chain d residue 147 VAL Chi-restraints excluded: chain m residue 84 VAL Chi-restraints excluded: chain b residue 8 THR Chi-restraints excluded: chain b residue 28 LEU Chi-restraints excluded: chain b residue 56 MET Chi-restraints excluded: chain b residue 147 VAL Chi-restraints excluded: chain n residue 84 VAL Chi-restraints excluded: chain 1 residue 35 THR Chi-restraints excluded: chain 1 residue 63 ASN Chi-restraints excluded: chain 1 residue 141 VAL Chi-restraints excluded: chain c residue 10 THR Chi-restraints excluded: chain c residue 147 VAL Chi-restraints excluded: chain o residue 18 SER Chi-restraints excluded: chain o residue 63 ASN Chi-restraints excluded: chain o residue 84 VAL Chi-restraints excluded: chain o residue 147 VAL Chi-restraints excluded: chain 2 residue 35 THR Chi-restraints excluded: chain 2 residue 141 VAL Chi-restraints excluded: chain p residue 63 ASN Chi-restraints excluded: chain p residue 84 VAL Chi-restraints excluded: chain 3 residue 35 THR Chi-restraints excluded: chain 3 residue 141 VAL Chi-restraints excluded: chain q residue 127 VAL Chi-restraints excluded: chain q residue 147 VAL Chi-restraints excluded: chain 4 residue 18 SER Chi-restraints excluded: chain 4 residue 35 THR Chi-restraints excluded: chain f residue 25 SER Chi-restraints excluded: chain f residue 147 VAL Chi-restraints excluded: chain r residue 63 ASN Chi-restraints excluded: chain r residue 147 VAL Chi-restraints excluded: chain 5 residue 35 THR Chi-restraints excluded: chain 5 residue 141 VAL Chi-restraints excluded: chain g residue 72 ILE Chi-restraints excluded: chain g residue 99 ILE Chi-restraints excluded: chain g residue 157 ASP Chi-restraints excluded: chain g residue 176 LYS Chi-restraints excluded: chain g residue 230 THR Chi-restraints excluded: chain g residue 258 ILE Chi-restraints excluded: chain g residue 362 VAL Chi-restraints excluded: chain g residue 371 ARG Chi-restraints excluded: chain s residue 72 ILE Chi-restraints excluded: chain s residue 251 ASN Chi-restraints excluded: chain s residue 302 VAL Chi-restraints excluded: chain s residue 353 VAL Chi-restraints excluded: chain s residue 360 THR Chi-restraints excluded: chain s residue 380 THR Chi-restraints excluded: chain T residue 9 VAL Chi-restraints excluded: chain T residue 24 SER Chi-restraints excluded: chain T residue 109 THR Chi-restraints excluded: chain T residue 187 VAL Chi-restraints excluded: chain T residue 341 ASP Chi-restraints excluded: chain T residue 353 VAL Chi-restraints excluded: chain T residue 372 VAL Chi-restraints excluded: chain h residue 72 ILE Chi-restraints excluded: chain h residue 99 ILE Chi-restraints excluded: chain h residue 129 VAL Chi-restraints excluded: chain h residue 157 ASP Chi-restraints excluded: chain h residue 176 LYS Chi-restraints excluded: chain h residue 281 VAL Chi-restraints excluded: chain h residue 350 GLN Chi-restraints excluded: chain h residue 362 VAL Chi-restraints excluded: chain h residue 372 VAL Chi-restraints excluded: chain h residue 373 GLU Chi-restraints excluded: chain t residue 72 ILE Chi-restraints excluded: chain t residue 302 VAL Chi-restraints excluded: chain t residue 360 THR Chi-restraints excluded: chain t residue 362 VAL Chi-restraints excluded: chain t residue 380 THR Chi-restraints excluded: chain t residue 382 VAL Chi-restraints excluded: chain U residue 24 SER Chi-restraints excluded: chain U residue 83 VAL Chi-restraints excluded: chain U residue 341 ASP Chi-restraints excluded: chain U residue 353 VAL Chi-restraints excluded: chain U residue 372 VAL Chi-restraints excluded: chain U residue 376 ASP Chi-restraints excluded: chain i residue 72 ILE Chi-restraints excluded: chain i residue 99 ILE Chi-restraints excluded: chain i residue 157 ASP Chi-restraints excluded: chain i residue 161 SER Chi-restraints excluded: chain i residue 187 VAL Chi-restraints excluded: chain i residue 258 ILE Chi-restraints excluded: chain i residue 302 VAL Chi-restraints excluded: chain i residue 362 VAL Chi-restraints excluded: chain i residue 372 VAL Chi-restraints excluded: chain i residue 373 GLU Chi-restraints excluded: chain u residue 72 ILE Chi-restraints excluded: chain u residue 251 ASN Chi-restraints excluded: chain u residue 360 THR Chi-restraints excluded: chain u residue 380 THR Chi-restraints excluded: chain V residue 9 VAL Chi-restraints excluded: chain V residue 24 SER Chi-restraints excluded: chain V residue 83 VAL Chi-restraints excluded: chain V residue 187 VAL Chi-restraints excluded: chain V residue 212 ASP Chi-restraints excluded: chain V residue 372 VAL Chi-restraints excluded: chain V residue 376 ASP Chi-restraints excluded: chain j residue 72 ILE Chi-restraints excluded: chain j residue 99 ILE Chi-restraints excluded: chain j residue 157 ASP Chi-restraints excluded: chain j residue 176 LYS Chi-restraints excluded: chain j residue 230 THR Chi-restraints excluded: chain j residue 294 ILE Chi-restraints excluded: chain j residue 302 VAL Chi-restraints excluded: chain j residue 362 VAL Chi-restraints excluded: chain v residue 34 THR Chi-restraints excluded: chain v residue 72 ILE Chi-restraints excluded: chain v residue 79 VAL Chi-restraints excluded: chain v residue 251 ASN Chi-restraints excluded: chain v residue 347 GLN Chi-restraints excluded: chain v residue 360 THR Chi-restraints excluded: chain v residue 380 THR Chi-restraints excluded: chain v residue 382 VAL Chi-restraints excluded: chain W residue 9 VAL Chi-restraints excluded: chain W residue 24 SER Chi-restraints excluded: chain W residue 72 ILE Chi-restraints excluded: chain W residue 109 THR Chi-restraints excluded: chain W residue 187 VAL Chi-restraints excluded: chain W residue 335 GLU Chi-restraints excluded: chain W residue 341 ASP Chi-restraints excluded: chain W residue 353 VAL Chi-restraints excluded: chain W residue 372 VAL Chi-restraints excluded: chain W residue 376 ASP Chi-restraints excluded: chain k residue 72 ILE Chi-restraints excluded: chain k residue 157 ASP Chi-restraints excluded: chain k residue 176 LYS Chi-restraints excluded: chain k residue 230 THR Chi-restraints excluded: chain k residue 281 VAL Chi-restraints excluded: chain k residue 315 THR Chi-restraints excluded: chain k residue 350 GLN Chi-restraints excluded: chain k residue 360 THR Chi-restraints excluded: chain k residue 362 VAL Chi-restraints excluded: chain k residue 372 VAL Chi-restraints excluded: chain w residue 72 ILE Chi-restraints excluded: chain w residue 136 GLN Chi-restraints excluded: chain w residue 251 ASN Chi-restraints excluded: chain w residue 348 LEU Chi-restraints excluded: chain w residue 360 THR Chi-restraints excluded: chain w residue 362 VAL Chi-restraints excluded: chain w residue 380 THR Chi-restraints excluded: chain w residue 382 VAL Chi-restraints excluded: chain X residue 24 SER Chi-restraints excluded: chain X residue 72 ILE Chi-restraints excluded: chain X residue 83 VAL Chi-restraints excluded: chain X residue 372 VAL Chi-restraints excluded: chain l residue 72 ILE Chi-restraints excluded: chain l residue 161 SER Chi-restraints excluded: chain l residue 187 VAL Chi-restraints excluded: chain l residue 258 ILE Chi-restraints excluded: chain l residue 302 VAL Chi-restraints excluded: chain l residue 362 VAL Chi-restraints excluded: chain x residue 72 ILE Chi-restraints excluded: chain x residue 251 ASN Chi-restraints excluded: chain x residue 302 VAL Chi-restraints excluded: chain x residue 360 THR Chi-restraints excluded: chain x residue 362 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1392 random chunks: chunk 1251 optimal weight: 8.9990 chunk 952 optimal weight: 10.0000 chunk 657 optimal weight: 9.9990 chunk 140 optimal weight: 6.9990 chunk 604 optimal weight: 3.9990 chunk 850 optimal weight: 0.6980 chunk 1270 optimal weight: 10.0000 chunk 1345 optimal weight: 8.9990 chunk 663 optimal weight: 1.9990 chunk 1204 optimal weight: 20.0000 chunk 362 optimal weight: 8.9990 overall best weight: 4.5388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 356 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 367 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 251 ASN ** N 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 4 GLN ** B 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 67 GLN ** D 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 94 GLN S 133 HIS a 158 GLN ** 0 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 158 GLN 1 37 GLN 1 63 ASN ** 1 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 63 ASN p 158 GLN ** 3 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 37 GLN ** f 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 158 GLN ** 5 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 172 ASN g 333 ASN ** s 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 252 ASN s 298 HIS s 328 GLN ** h 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 333 ASN ** t 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 328 GLN U 94 GLN i 251 ASN u 252 ASN u 328 GLN V 133 HIS ** j 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 269 ASN j 333 ASN ** v 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 252 ASN v 328 GLN v 347 GLN v 350 GLN W 77 GLN ** W 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 328 GLN X 172 ASN x 44 ASN x 252 ASN x 328 GLN Total number of N/Q/H flips: 37 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8098 moved from start: 0.3145 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.046 109674 Z= 0.317 Angle : 0.665 10.447 149184 Z= 0.346 Chirality : 0.047 0.219 16854 Planarity : 0.005 0.057 19680 Dihedral : 6.288 82.554 15327 Min Nonbonded Distance : 2.094 Molprobity Statistics. All-atom Clashscore : 12.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 10.09 % Favored : 89.91 % Rotamer: Outliers : 4.61 % Allowed : 13.96 % Favored : 81.43 % 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: -3.54 (0.06), residues: 14124 helix: -1.82 (0.08), residues: 3642 sheet: -2.48 (0.09), residues: 2760 loop : -2.59 (0.06), residues: 7722 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP k 188 HIS 0.005 0.001 HIS t 133 PHE 0.025 0.002 PHE S 173 TYR 0.018 0.002 TYR H 310 ARG 0.008 0.001 ARG G 246 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28248 Ramachandran restraints generated. 14124 Oldfield, 0 Emsley, 14124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28248 Ramachandran restraints generated. 14124 Oldfield, 0 Emsley, 14124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2775 residues out of total 11064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 510 poor density : 2265 time to evaluate : 8.866 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: A 28 LEU cc_start: 0.6862 (OUTLIER) cc_final: 0.6482 (mt) REVERT: A 121 ARG cc_start: 0.8218 (tpp80) cc_final: 0.8005 (tpp80) REVERT: G 188 TRP cc_start: 0.6402 (t60) cc_final: 0.5969 (t60) REVERT: G 289 LEU cc_start: 0.9047 (OUTLIER) cc_final: 0.8812 (tt) REVERT: G 306 ILE cc_start: 0.8361 (mm) cc_final: 0.8039 (mm) REVERT: M 108 LYS cc_start: 0.8760 (ptmt) cc_final: 0.8235 (ptmm) REVERT: M 150 VAL cc_start: 0.8785 (OUTLIER) cc_final: 0.8487 (t) REVERT: H 192 THR cc_start: 0.7520 (t) cc_final: 0.7126 (m) REVERT: H 355 TRP cc_start: 0.6839 (m-10) cc_final: 0.6615 (m100) REVERT: I 137 GLN cc_start: 0.8310 (OUTLIER) cc_final: 0.7626 (tt0) REVERT: I 143 MET cc_start: 0.8311 (mmm) cc_final: 0.7960 (mtp) REVERT: I 269 ASN cc_start: 0.7551 (t0) cc_final: 0.7293 (t0) REVERT: I 306 ILE cc_start: 0.8271 (mm) cc_final: 0.7930 (mm) REVERT: I 356 ASN cc_start: 0.8761 (m110) cc_final: 0.8379 (m-40) REVERT: J 192 THR cc_start: 0.6885 (t) cc_final: 0.6468 (m) REVERT: J 269 ASN cc_start: 0.7886 (t0) cc_final: 0.7425 (t0) REVERT: J 289 LEU cc_start: 0.9045 (OUTLIER) cc_final: 0.8818 (tt) REVERT: J 306 ILE cc_start: 0.8282 (mm) cc_final: 0.7963 (mm) REVERT: K 352 LYS cc_start: 0.7005 (mttp) cc_final: 0.6771 (mmtt) REVERT: L 53 LYS cc_start: 0.7853 (pttm) cc_final: 0.7556 (ptmm) REVERT: L 192 THR cc_start: 0.7209 (t) cc_final: 0.6752 (m) REVERT: L 269 ASN cc_start: 0.7658 (t0) cc_final: 0.7348 (t0) REVERT: L 356 ASN cc_start: 0.8547 (m110) cc_final: 0.8289 (m110) REVERT: N 103 LEU cc_start: 0.8292 (OUTLIER) cc_final: 0.7925 (pp) REVERT: P 43 MET cc_start: 0.8317 (ptp) cc_final: 0.8054 (ptp) REVERT: P 108 LYS cc_start: 0.8697 (ptmm) cc_final: 0.8274 (ptmm) REVERT: C 28 LEU cc_start: 0.7075 (tt) cc_final: 0.6513 (mt) REVERT: E 92 ARG cc_start: 0.7889 (OUTLIER) cc_final: 0.5863 (ptp-170) REVERT: E 95 THR cc_start: 0.9330 (p) cc_final: 0.8984 (t) REVERT: F 54 ASP cc_start: 0.8237 (t0) cc_final: 0.8014 (t0) REVERT: S 9 VAL cc_start: 0.8924 (OUTLIER) cc_final: 0.8615 (m) REVERT: S 50 THR cc_start: 0.6921 (m) cc_final: 0.6288 (t) REVERT: S 73 TYR cc_start: 0.8848 (m-80) cc_final: 0.7913 (m-80) REVERT: S 171 LYS cc_start: 0.8226 (mmtt) cc_final: 0.7470 (ttpt) REVERT: S 270 ARG cc_start: 0.8676 (ttm-80) cc_final: 0.8428 (ttm-80) REVERT: S 281 VAL cc_start: 0.8995 (m) cc_final: 0.8579 (p) REVERT: 0 63 ASN cc_start: 0.8561 (p0) cc_final: 0.8163 (p0) REVERT: m 153 ILE cc_start: 0.9326 (mm) cc_final: 0.9016 (mm) REVERT: n 2 MET cc_start: 0.8040 (mtm) cc_final: 0.7799 (mtm) REVERT: n 120 LYS cc_start: 0.8205 (mttm) cc_final: 0.7995 (mttm) REVERT: n 139 ARG cc_start: 0.8093 (mtp180) cc_final: 0.7588 (mtp85) REVERT: n 153 ILE cc_start: 0.9408 (mm) cc_final: 0.9016 (mt) REVERT: o 71 ASN cc_start: 0.8830 (m-40) cc_final: 0.8599 (m-40) REVERT: 2 154 ASN cc_start: 0.7845 (t0) cc_final: 0.7509 (m-40) REVERT: p 139 ARG cc_start: 0.8096 (mtp180) cc_final: 0.7559 (mtp85) REVERT: p 153 ILE cc_start: 0.9259 (mm) cc_final: 0.8950 (mm) REVERT: 3 63 ASN cc_start: 0.8583 (p0) cc_final: 0.8185 (p0) REVERT: r 71 ASN cc_start: 0.8787 (m-40) cc_final: 0.8566 (m-40) REVERT: 5 43 MET cc_start: 0.8416 (ptt) cc_final: 0.8189 (ptt) REVERT: g 99 ILE cc_start: 0.9296 (OUTLIER) cc_final: 0.8945 (pt) REVERT: g 236 VAL cc_start: 0.9066 (t) cc_final: 0.8697 (m) REVERT: g 269 ASN cc_start: 0.7527 (t0) cc_final: 0.7308 (t0) REVERT: g 312 LYS cc_start: 0.8427 (tppt) cc_final: 0.8109 (tppp) REVERT: g 371 ARG cc_start: 0.8976 (OUTLIER) cc_final: 0.7938 (ptm-80) REVERT: s 73 TYR cc_start: 0.9058 (m-10) cc_final: 0.8645 (m-80) REVERT: s 327 ASN cc_start: 0.8433 (t0) cc_final: 0.8107 (t0) REVERT: s 353 VAL cc_start: 0.9052 (OUTLIER) cc_final: 0.8826 (m) REVERT: s 379 LEU cc_start: 0.8200 (tp) cc_final: 0.7982 (tp) REVERT: T 9 VAL cc_start: 0.9005 (OUTLIER) cc_final: 0.8612 (m) REVERT: T 73 TYR cc_start: 0.8847 (m-80) cc_final: 0.8583 (m-80) REVERT: T 137 GLN cc_start: 0.8584 (tp40) cc_final: 0.8288 (tp40) REVERT: T 143 MET cc_start: 0.8406 (OUTLIER) cc_final: 0.8197 (mtp) REVERT: T 220 SER cc_start: 0.8378 (p) cc_final: 0.8129 (t) REVERT: T 281 VAL cc_start: 0.9204 (m) cc_final: 0.8828 (p) REVERT: T 318 LEU cc_start: 0.8895 (mm) cc_final: 0.8641 (mp) REVERT: h 99 ILE cc_start: 0.9317 (OUTLIER) cc_final: 0.8896 (pt) REVERT: h 236 VAL cc_start: 0.9179 (t) cc_final: 0.8800 (m) REVERT: t 236 VAL cc_start: 0.9107 (t) cc_final: 0.8756 (m) REVERT: U 281 VAL cc_start: 0.9122 (m) cc_final: 0.8827 (p) REVERT: U 287 MET cc_start: 0.8803 (OUTLIER) cc_final: 0.8517 (tpt) REVERT: U 378 TRP cc_start: 0.8755 (m-90) cc_final: 0.8513 (m-90) REVERT: i 11 ASN cc_start: 0.8129 (m110) cc_final: 0.7618 (m-40) REVERT: i 99 ILE cc_start: 0.9217 (OUTLIER) cc_final: 0.8875 (pt) REVERT: i 236 VAL cc_start: 0.8939 (t) cc_final: 0.8601 (m) REVERT: i 350 GLN cc_start: 0.7508 (OUTLIER) cc_final: 0.7125 (pt0) REVERT: u 298 HIS cc_start: 0.8168 (m-70) cc_final: 0.7700 (m90) REVERT: u 327 ASN cc_start: 0.8321 (t0) cc_final: 0.8066 (t0) REVERT: V 9 VAL cc_start: 0.8894 (OUTLIER) cc_final: 0.8510 (m) REVERT: V 50 THR cc_start: 0.6921 (m) cc_final: 0.6415 (t) REVERT: V 73 TYR cc_start: 0.8897 (m-80) cc_final: 0.8107 (m-80) REVERT: V 270 ARG cc_start: 0.8735 (ttm-80) cc_final: 0.8395 (ttm-80) REVERT: V 281 VAL cc_start: 0.9055 (m) cc_final: 0.8650 (p) REVERT: j 99 ILE cc_start: 0.9285 (OUTLIER) cc_final: 0.8641 (pt) REVERT: j 112 GLN cc_start: 0.8365 (mp10) cc_final: 0.8075 (mp10) REVERT: j 176 LYS cc_start: 0.8615 (OUTLIER) cc_final: 0.8291 (pttt) REVERT: j 236 VAL cc_start: 0.9050 (t) cc_final: 0.8683 (m) REVERT: j 269 ASN cc_start: 0.7769 (OUTLIER) cc_final: 0.7520 (t0) REVERT: j 312 LYS cc_start: 0.8422 (tppt) cc_final: 0.8125 (tppp) REVERT: j 371 ARG cc_start: 0.8872 (OUTLIER) cc_final: 0.7896 (ptm-80) REVERT: v 298 HIS cc_start: 0.8338 (m-70) cc_final: 0.7964 (m90) REVERT: v 327 ASN cc_start: 0.8443 (t0) cc_final: 0.8229 (t0) REVERT: v 347 GLN cc_start: 0.7885 (OUTLIER) cc_final: 0.7400 (mm110) REVERT: W 9 VAL cc_start: 0.9054 (OUTLIER) cc_final: 0.8621 (m) REVERT: W 73 TYR cc_start: 0.8841 (m-80) cc_final: 0.8599 (m-80) REVERT: W 126 ARG cc_start: 0.8518 (mmt90) cc_final: 0.8276 (mmt-90) REVERT: W 281 VAL cc_start: 0.9120 (m) cc_final: 0.8736 (p) REVERT: W 318 LEU cc_start: 0.8931 (mm) cc_final: 0.8616 (mp) REVERT: k 236 VAL cc_start: 0.9158 (t) cc_final: 0.8779 (m) REVERT: k 295 LEU cc_start: 0.7867 (mt) cc_final: 0.7557 (mt) REVERT: w 73 TYR cc_start: 0.9007 (m-80) cc_final: 0.8795 (m-80) REVERT: X 9 VAL cc_start: 0.9062 (OUTLIER) cc_final: 0.8620 (m) REVERT: X 281 VAL cc_start: 0.9170 (m) cc_final: 0.8785 (p) REVERT: l 236 VAL cc_start: 0.8998 (t) cc_final: 0.8637 (m) REVERT: l 295 LEU cc_start: 0.7599 (mt) cc_final: 0.7242 (mt) REVERT: l 350 GLN cc_start: 0.7360 (OUTLIER) cc_final: 0.6967 (pt0) REVERT: l 371 ARG cc_start: 0.8906 (OUTLIER) cc_final: 0.7619 (ptm-80) outliers start: 510 outliers final: 341 residues processed: 2581 average time/residue: 0.8845 time to fit residues: 3993.5551 Evaluate side-chains 2463 residues out of total 11064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 368 poor density : 2095 time to evaluate : 7.595 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 VAL Chi-restraints excluded: chain A residue 28 LEU Chi-restraints excluded: chain A residue 65 ARG Chi-restraints excluded: chain A residue 77 ASP Chi-restraints excluded: chain A residue 92 ARG Chi-restraints excluded: chain G residue 80 ILE Chi-restraints excluded: chain G residue 81 VAL Chi-restraints excluded: chain G residue 141 THR Chi-restraints excluded: chain G residue 289 LEU Chi-restraints excluded: chain G residue 334 PHE Chi-restraints excluded: chain M residue 3 ILE Chi-restraints excluded: chain M residue 17 VAL Chi-restraints excluded: chain M residue 102 THR Chi-restraints excluded: chain M residue 106 LEU Chi-restraints excluded: chain M residue 127 VAL Chi-restraints excluded: chain M residue 150 VAL Chi-restraints excluded: chain H residue 79 VAL Chi-restraints excluded: chain H residue 80 ILE Chi-restraints excluded: chain H residue 141 THR Chi-restraints excluded: chain H residue 334 PHE Chi-restraints excluded: chain I residue 18 THR Chi-restraints excluded: chain I residue 79 VAL Chi-restraints excluded: chain I residue 80 ILE Chi-restraints excluded: chain I residue 137 GLN Chi-restraints excluded: chain I residue 141 THR Chi-restraints excluded: chain I residue 180 MET Chi-restraints excluded: chain I residue 211 THR Chi-restraints excluded: chain I residue 239 LEU Chi-restraints excluded: chain I residue 264 TYR Chi-restraints excluded: chain I residue 334 PHE Chi-restraints excluded: chain J residue 79 VAL Chi-restraints excluded: chain J residue 80 ILE Chi-restraints excluded: chain J residue 81 VAL Chi-restraints excluded: chain J residue 141 THR Chi-restraints excluded: chain J residue 289 LEU Chi-restraints excluded: chain J residue 334 PHE Chi-restraints excluded: chain K residue 18 THR Chi-restraints excluded: chain K residue 79 VAL Chi-restraints excluded: chain K residue 80 ILE Chi-restraints excluded: chain K residue 141 THR Chi-restraints excluded: chain K residue 311 VAL Chi-restraints excluded: chain K residue 334 PHE Chi-restraints excluded: chain L residue 18 THR Chi-restraints excluded: chain L residue 47 VAL Chi-restraints excluded: chain L residue 79 VAL Chi-restraints excluded: chain L residue 80 ILE Chi-restraints excluded: chain L residue 141 THR Chi-restraints excluded: chain L residue 264 TYR Chi-restraints excluded: chain L residue 334 PHE Chi-restraints excluded: chain L residue 372 VAL Chi-restraints excluded: chain N residue 3 ILE Chi-restraints excluded: chain N residue 102 THR Chi-restraints excluded: chain N residue 103 LEU Chi-restraints excluded: chain N residue 127 VAL Chi-restraints excluded: chain O residue 17 VAL Chi-restraints excluded: chain O residue 102 THR Chi-restraints excluded: chain O residue 106 LEU Chi-restraints excluded: chain O residue 127 VAL Chi-restraints excluded: chain P residue 3 ILE Chi-restraints excluded: chain P residue 17 VAL Chi-restraints excluded: chain P residue 35 THR Chi-restraints excluded: chain P residue 102 THR Chi-restraints excluded: chain P residue 103 LEU Chi-restraints excluded: chain P residue 106 LEU Chi-restraints excluded: chain P residue 127 VAL Chi-restraints excluded: chain Q residue 102 THR Chi-restraints excluded: chain Q residue 127 VAL Chi-restraints excluded: chain Q residue 165 ASP Chi-restraints excluded: chain R residue 17 VAL Chi-restraints excluded: chain R residue 102 THR Chi-restraints excluded: chain R residue 106 LEU Chi-restraints excluded: chain R residue 127 VAL Chi-restraints excluded: chain B residue 52 GLU Chi-restraints excluded: chain B residue 77 ASP Chi-restraints excluded: chain B residue 92 ARG Chi-restraints excluded: chain C residue 43 SER Chi-restraints excluded: chain C residue 49 LEU Chi-restraints excluded: chain C residue 52 GLU Chi-restraints excluded: chain C residue 77 ASP Chi-restraints excluded: chain C residue 92 ARG Chi-restraints excluded: chain D residue 18 VAL Chi-restraints excluded: chain D residue 52 GLU Chi-restraints excluded: chain D residue 77 ASP Chi-restraints excluded: chain D residue 92 ARG Chi-restraints excluded: chain D residue 117 LEU Chi-restraints excluded: chain D residue 122 VAL Chi-restraints excluded: chain D residue 142 ASP Chi-restraints excluded: chain E residue 52 GLU Chi-restraints excluded: chain E residue 77 ASP Chi-restraints excluded: chain E residue 92 ARG Chi-restraints excluded: chain E residue 117 LEU Chi-restraints excluded: chain F residue 43 SER Chi-restraints excluded: chain F residue 52 GLU Chi-restraints excluded: chain F residue 77 ASP Chi-restraints excluded: chain F residue 92 ARG Chi-restraints excluded: chain F residue 117 LEU Chi-restraints excluded: chain S residue 9 VAL Chi-restraints excluded: chain S residue 72 ILE Chi-restraints excluded: chain S residue 83 VAL Chi-restraints excluded: chain S residue 176 LYS Chi-restraints excluded: chain S residue 187 VAL Chi-restraints excluded: chain S residue 244 THR Chi-restraints excluded: chain S residue 341 ASP Chi-restraints excluded: chain S residue 360 THR Chi-restraints excluded: chain S residue 372 VAL Chi-restraints excluded: chain S residue 376 ASP Chi-restraints excluded: chain a residue 50 ASP Chi-restraints excluded: chain a residue 59 LYS Chi-restraints excluded: chain a residue 147 VAL Chi-restraints excluded: chain 0 residue 35 THR Chi-restraints excluded: chain 0 residue 56 MET Chi-restraints excluded: chain e residue 25 SER Chi-restraints excluded: chain e residue 50 ASP Chi-restraints excluded: chain e residue 84 VAL Chi-restraints excluded: chain e residue 147 VAL Chi-restraints excluded: chain d residue 8 THR Chi-restraints excluded: chain d residue 50 ASP Chi-restraints excluded: chain d residue 59 LYS Chi-restraints excluded: chain d residue 147 VAL Chi-restraints excluded: chain m residue 63 ASN Chi-restraints excluded: chain m residue 84 VAL Chi-restraints excluded: chain m residue 147 VAL Chi-restraints excluded: chain b residue 8 THR Chi-restraints excluded: chain b residue 28 LEU Chi-restraints excluded: chain b residue 50 ASP Chi-restraints excluded: chain b residue 56 MET Chi-restraints excluded: chain b residue 147 VAL Chi-restraints excluded: chain n residue 63 ASN Chi-restraints excluded: chain n residue 84 VAL Chi-restraints excluded: chain n residue 147 VAL Chi-restraints excluded: chain n residue 156 VAL Chi-restraints excluded: chain 1 residue 35 THR Chi-restraints excluded: chain 1 residue 129 VAL Chi-restraints excluded: chain c residue 10 THR Chi-restraints excluded: chain c residue 25 SER Chi-restraints excluded: chain c residue 50 ASP Chi-restraints excluded: chain c residue 147 VAL Chi-restraints excluded: chain o residue 10 THR Chi-restraints excluded: chain o residue 18 SER Chi-restraints excluded: chain o residue 54 GLU Chi-restraints excluded: chain o residue 63 ASN Chi-restraints excluded: chain o residue 68 GLU Chi-restraints excluded: chain o residue 84 VAL Chi-restraints excluded: chain o residue 147 VAL Chi-restraints excluded: chain o residue 156 VAL Chi-restraints excluded: chain 2 residue 35 THR Chi-restraints excluded: chain 2 residue 56 MET Chi-restraints excluded: chain 2 residue 63 ASN Chi-restraints excluded: chain 2 residue 129 VAL Chi-restraints excluded: chain p residue 63 ASN Chi-restraints excluded: chain p residue 84 VAL Chi-restraints excluded: chain p residue 147 VAL Chi-restraints excluded: chain 3 residue 3 ILE Chi-restraints excluded: chain 3 residue 35 THR Chi-restraints excluded: chain q residue 54 GLU Chi-restraints excluded: chain q residue 63 ASN Chi-restraints excluded: chain q residue 84 VAL Chi-restraints excluded: chain q residue 127 VAL Chi-restraints excluded: chain q residue 147 VAL Chi-restraints excluded: chain q residue 156 VAL Chi-restraints excluded: chain 4 residue 18 SER Chi-restraints excluded: chain 4 residue 35 THR Chi-restraints excluded: chain 4 residue 129 VAL Chi-restraints excluded: chain f residue 10 THR Chi-restraints excluded: chain f residue 25 SER Chi-restraints excluded: chain f residue 50 ASP Chi-restraints excluded: chain f residue 147 VAL Chi-restraints excluded: chain r residue 54 GLU Chi-restraints excluded: chain r residue 63 ASN Chi-restraints excluded: chain r residue 68 GLU Chi-restraints excluded: chain r residue 147 VAL Chi-restraints excluded: chain r residue 156 VAL Chi-restraints excluded: chain 5 residue 3 ILE Chi-restraints excluded: chain 5 residue 35 THR Chi-restraints excluded: chain 5 residue 71 ASN Chi-restraints excluded: chain g residue 72 ILE Chi-restraints excluded: chain g residue 92 GLU Chi-restraints excluded: chain g residue 99 ILE Chi-restraints excluded: chain g residue 102 ILE Chi-restraints excluded: chain g residue 116 ASP Chi-restraints excluded: chain g residue 157 ASP Chi-restraints excluded: chain g residue 176 LYS Chi-restraints excluded: chain g residue 230 THR Chi-restraints excluded: chain g residue 302 VAL Chi-restraints excluded: chain g residue 360 THR Chi-restraints excluded: chain g residue 362 VAL Chi-restraints excluded: chain g residue 371 ARG Chi-restraints excluded: chain s residue 9 VAL Chi-restraints excluded: chain s residue 34 THR Chi-restraints excluded: chain s residue 72 ILE Chi-restraints excluded: chain s residue 109 THR Chi-restraints excluded: chain s residue 244 THR Chi-restraints excluded: chain s residue 251 ASN Chi-restraints excluded: chain s residue 302 VAL Chi-restraints excluded: chain s residue 309 THR Chi-restraints excluded: chain s residue 353 VAL Chi-restraints excluded: chain s residue 360 THR Chi-restraints excluded: chain s residue 380 THR Chi-restraints excluded: chain T residue 9 VAL Chi-restraints excluded: chain T residue 24 SER Chi-restraints excluded: chain T residue 72 ILE Chi-restraints excluded: chain T residue 109 THR Chi-restraints excluded: chain T residue 143 MET Chi-restraints excluded: chain T residue 187 VAL Chi-restraints excluded: chain T residue 244 THR Chi-restraints excluded: chain T residue 259 ILE Chi-restraints excluded: chain T residue 302 VAL Chi-restraints excluded: chain T residue 335 GLU Chi-restraints excluded: chain T residue 341 ASP Chi-restraints excluded: chain T residue 353 VAL Chi-restraints excluded: chain T residue 360 THR Chi-restraints excluded: chain T residue 372 VAL Chi-restraints excluded: chain h residue 61 ILE Chi-restraints excluded: chain h residue 72 ILE Chi-restraints excluded: chain h residue 99 ILE Chi-restraints excluded: chain h residue 146 LEU Chi-restraints excluded: chain h residue 157 ASP Chi-restraints excluded: chain h residue 161 SER Chi-restraints excluded: chain h residue 176 LYS Chi-restraints excluded: chain h residue 258 ILE Chi-restraints excluded: chain h residue 281 VAL Chi-restraints excluded: chain h residue 360 THR Chi-restraints excluded: chain h residue 372 VAL Chi-restraints excluded: chain h residue 373 GLU Chi-restraints excluded: chain t residue 9 VAL Chi-restraints excluded: chain t residue 72 ILE Chi-restraints excluded: chain t residue 251 ASN Chi-restraints excluded: chain t residue 302 VAL Chi-restraints excluded: chain t residue 309 THR Chi-restraints excluded: chain t residue 327 ASN Chi-restraints excluded: chain t residue 348 LEU Chi-restraints excluded: chain t residue 353 VAL Chi-restraints excluded: chain t residue 360 THR Chi-restraints excluded: chain t residue 362 VAL Chi-restraints excluded: chain t residue 380 THR Chi-restraints excluded: chain t residue 382 VAL Chi-restraints excluded: chain U residue 72 ILE Chi-restraints excluded: chain U residue 83 VAL Chi-restraints excluded: chain U residue 109 THR Chi-restraints excluded: chain U residue 243 GLU Chi-restraints excluded: chain U residue 244 THR Chi-restraints excluded: chain U residue 287 MET Chi-restraints excluded: chain U residue 341 ASP Chi-restraints excluded: chain U residue 353 VAL Chi-restraints excluded: chain U residue 360 THR Chi-restraints excluded: chain U residue 372 VAL Chi-restraints excluded: chain U residue 376 ASP Chi-restraints excluded: chain i residue 72 ILE Chi-restraints excluded: chain i residue 83 VAL Chi-restraints excluded: chain i residue 99 ILE Chi-restraints excluded: chain i residue 157 ASP Chi-restraints excluded: chain i residue 161 SER Chi-restraints excluded: chain i residue 175 SER Chi-restraints excluded: chain i residue 187 VAL Chi-restraints excluded: chain i residue 302 VAL Chi-restraints excluded: chain i residue 350 GLN Chi-restraints excluded: chain i residue 362 VAL Chi-restraints excluded: chain i residue 372 VAL Chi-restraints excluded: chain u residue 34 THR Chi-restraints excluded: chain u residue 72 ILE Chi-restraints excluded: chain u residue 232 THR Chi-restraints excluded: chain u residue 251 ASN Chi-restraints excluded: chain u residue 360 THR Chi-restraints excluded: chain u residue 362 VAL Chi-restraints excluded: chain u residue 380 THR Chi-restraints excluded: chain V residue 9 VAL Chi-restraints excluded: chain V residue 72 ILE Chi-restraints excluded: chain V residue 83 VAL Chi-restraints excluded: chain V residue 187 VAL Chi-restraints excluded: chain V residue 212 ASP Chi-restraints excluded: chain V residue 244 THR Chi-restraints excluded: chain V residue 360 THR Chi-restraints excluded: chain V residue 372 VAL Chi-restraints excluded: chain V residue 376 ASP Chi-restraints excluded: chain j residue 72 ILE Chi-restraints excluded: chain j residue 99 ILE Chi-restraints excluded: chain j residue 116 ASP Chi-restraints excluded: chain j residue 157 ASP Chi-restraints excluded: chain j residue 176 LYS Chi-restraints excluded: chain j residue 230 THR Chi-restraints excluded: chain j residue 269 ASN Chi-restraints excluded: chain j residue 294 ILE Chi-restraints excluded: chain j residue 302 VAL Chi-restraints excluded: chain j residue 306 ILE Chi-restraints excluded: chain j residue 360 THR Chi-restraints excluded: chain j residue 362 VAL Chi-restraints excluded: chain j residue 371 ARG Chi-restraints excluded: chain v residue 34 THR Chi-restraints excluded: chain v residue 72 ILE Chi-restraints excluded: chain v residue 79 VAL Chi-restraints excluded: chain v residue 251 ASN Chi-restraints excluded: chain v residue 311 VAL Chi-restraints excluded: chain v residue 347 GLN Chi-restraints excluded: chain v residue 360 THR Chi-restraints excluded: chain v residue 380 THR Chi-restraints excluded: chain v residue 382 VAL Chi-restraints excluded: chain W residue 9 VAL Chi-restraints excluded: chain W residue 24 SER Chi-restraints excluded: chain W residue 72 ILE Chi-restraints excluded: chain W residue 109 THR Chi-restraints excluded: chain W residue 187 VAL Chi-restraints excluded: chain W residue 244 THR Chi-restraints excluded: chain W residue 324 ASP Chi-restraints excluded: chain W residue 335 GLU Chi-restraints excluded: chain W residue 341 ASP Chi-restraints excluded: chain W residue 353 VAL Chi-restraints excluded: chain W residue 360 THR Chi-restraints excluded: chain W residue 372 VAL Chi-restraints excluded: chain W residue 376 ASP Chi-restraints excluded: chain k residue 61 ILE Chi-restraints excluded: chain k residue 72 ILE Chi-restraints excluded: chain k residue 146 LEU Chi-restraints excluded: chain k residue 157 ASP Chi-restraints excluded: chain k residue 161 SER Chi-restraints excluded: chain k residue 175 SER Chi-restraints excluded: chain k residue 176 LYS Chi-restraints excluded: chain k residue 230 THR Chi-restraints excluded: chain k residue 258 ILE Chi-restraints excluded: chain k residue 315 THR Chi-restraints excluded: chain k residue 360 THR Chi-restraints excluded: chain k residue 362 VAL Chi-restraints excluded: chain k residue 372 VAL Chi-restraints excluded: chain k residue 373 GLU Chi-restraints excluded: chain w residue 9 VAL Chi-restraints excluded: chain w residue 25 SER Chi-restraints excluded: chain w residue 47 VAL Chi-restraints excluded: chain w residue 72 ILE Chi-restraints excluded: chain w residue 136 GLN Chi-restraints excluded: chain w residue 309 THR Chi-restraints excluded: chain w residue 311 VAL Chi-restraints excluded: chain w residue 339 ASP Chi-restraints excluded: chain w residue 360 THR Chi-restraints excluded: chain w residue 362 VAL Chi-restraints excluded: chain w residue 380 THR Chi-restraints excluded: chain w residue 382 VAL Chi-restraints excluded: chain X residue 9 VAL Chi-restraints excluded: chain X residue 24 SER Chi-restraints excluded: chain X residue 72 ILE Chi-restraints excluded: chain X residue 83 VAL Chi-restraints excluded: chain X residue 109 THR Chi-restraints excluded: chain X residue 243 GLU Chi-restraints excluded: chain X residue 244 THR Chi-restraints excluded: chain X residue 259 ILE Chi-restraints excluded: chain X residue 360 THR Chi-restraints excluded: chain X residue 372 VAL Chi-restraints excluded: chain l residue 72 ILE Chi-restraints excluded: chain l residue 83 VAL Chi-restraints excluded: chain l residue 92 GLU Chi-restraints excluded: chain l residue 116 ASP Chi-restraints excluded: chain l residue 161 SER Chi-restraints excluded: chain l residue 187 VAL Chi-restraints excluded: chain l residue 302 VAL Chi-restraints excluded: chain l residue 350 GLN Chi-restraints excluded: chain l residue 354 TYR Chi-restraints excluded: chain l residue 360 THR Chi-restraints excluded: chain l residue 362 VAL Chi-restraints excluded: chain l residue 371 ARG Chi-restraints excluded: chain l residue 372 VAL Chi-restraints excluded: chain x residue 9 VAL Chi-restraints excluded: chain x residue 72 ILE Chi-restraints excluded: chain x residue 136 GLN Chi-restraints excluded: chain x residue 180 MET Chi-restraints excluded: chain x residue 251 ASN Chi-restraints excluded: chain x residue 265 ARG Chi-restraints excluded: chain x residue 302 VAL Chi-restraints excluded: chain x residue 360 THR Chi-restraints excluded: chain x residue 362 VAL Chi-restraints excluded: chain x residue 380 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1392 random chunks: chunk 1120 optimal weight: 2.9990 chunk 763 optimal weight: 10.0000 chunk 19 optimal weight: 8.9990 chunk 1001 optimal weight: 0.9990 chunk 555 optimal weight: 8.9990 chunk 1148 optimal weight: 0.0370 chunk 930 optimal weight: 2.9990 chunk 1 optimal weight: 5.9990 chunk 687 optimal weight: 9.9990 chunk 1207 optimal weight: 20.0000 chunk 339 optimal weight: 6.9990 overall best weight: 2.6066 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 251 ASN M 158 GLN ** H 356 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 367 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 124 GLN K 251 ASN ** K 367 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 158 GLN ** P 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 158 GLN ** Q 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 158 GLN ** R 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 79 GLN C 94 GLN ** D 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 133 HIS a 5 GLN ** 0 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 5 GLN e 158 GLN d 154 ASN m 71 ASN ** m 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 5 GLN b 158 GLN n 158 GLN 1 37 GLN ** 1 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 63 ASN p 71 ASN ** 3 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 71 ASN q 158 GLN ** f 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 63 ASN g 11 ASN g 269 ASN g 350 GLN g 377 GLN s 136 GLN ** s 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 298 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 77 GLN T 197 ASN h 11 ASN ** h 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 333 ASN ** t 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 94 GLN V 94 GLN V 133 HIS ** j 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 328 GLN j 333 ASN v 136 GLN ** v 347 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 77 GLN W 94 GLN ** k 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 350 GLN l 251 ASN Total number of N/Q/H flips: 43 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8066 moved from start: 0.3375 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 109674 Z= 0.219 Angle : 0.616 12.464 149184 Z= 0.318 Chirality : 0.045 0.236 16854 Planarity : 0.004 0.061 19680 Dihedral : 6.011 80.611 15327 Min Nonbonded Distance : 2.065 Molprobity Statistics. All-atom Clashscore : 12.02 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.25 % Favored : 90.75 % Rotamer: Outliers : 4.32 % Allowed : 15.64 % Favored : 80.04 % 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: -3.17 (0.07), residues: 14124 helix: -1.36 (0.08), residues: 3552 sheet: -2.38 (0.09), residues: 2736 loop : -2.39 (0.06), residues: 7836 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP W 378 HIS 0.007 0.001 HIS s 298 PHE 0.026 0.002 PHE T 321 TYR 0.017 0.001 TYR B 164 ARG 0.011 0.000 ARG j 270 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28248 Ramachandran restraints generated. 14124 Oldfield, 0 Emsley, 14124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28248 Ramachandran restraints generated. 14124 Oldfield, 0 Emsley, 14124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2683 residues out of total 11064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 478 poor density : 2205 time to evaluate : 7.767 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 28 LEU cc_start: 0.6768 (OUTLIER) cc_final: 0.6477 (mt) REVERT: A 121 ARG cc_start: 0.8082 (tpp80) cc_final: 0.7880 (tpp80) REVERT: G 306 ILE cc_start: 0.8309 (mm) cc_final: 0.7981 (mm) REVERT: M 108 LYS cc_start: 0.8695 (ptmt) cc_final: 0.8180 (ptmm) REVERT: M 150 VAL cc_start: 0.8731 (OUTLIER) cc_final: 0.8441 (t) REVERT: M 162 MET cc_start: 0.8423 (tmm) cc_final: 0.8154 (tmm) REVERT: H 180 MET cc_start: 0.8150 (OUTLIER) cc_final: 0.7933 (ttm) REVERT: H 355 TRP cc_start: 0.7107 (m-10) cc_final: 0.6860 (m100) REVERT: I 137 GLN cc_start: 0.8127 (OUTLIER) cc_final: 0.7421 (tt0) REVERT: I 143 MET cc_start: 0.8307 (mmm) cc_final: 0.7971 (mtp) REVERT: I 269 ASN cc_start: 0.7667 (t0) cc_final: 0.7395 (t0) REVERT: I 306 ILE cc_start: 0.8218 (mm) cc_final: 0.7883 (mm) REVERT: I 356 ASN cc_start: 0.8728 (m110) cc_final: 0.8372 (m-40) REVERT: J 124 GLN cc_start: 0.7175 (pt0) cc_final: 0.6653 (pp30) REVERT: J 192 THR cc_start: 0.6996 (t) cc_final: 0.6599 (m) REVERT: J 269 ASN cc_start: 0.7934 (t0) cc_final: 0.7331 (t0) REVERT: J 306 ILE cc_start: 0.8309 (mm) cc_final: 0.7958 (mm) REVERT: K 352 LYS cc_start: 0.6900 (mttp) cc_final: 0.6666 (mmtt) REVERT: L 53 LYS cc_start: 0.7893 (pttm) cc_final: 0.7626 (ptmm) REVERT: L 192 THR cc_start: 0.7164 (t) cc_final: 0.6740 (m) REVERT: L 223 ASN cc_start: 0.8329 (t0) cc_final: 0.8064 (t0) REVERT: L 269 ASN cc_start: 0.7691 (t0) cc_final: 0.7321 (t0) REVERT: L 356 ASN cc_start: 0.8591 (m110) cc_final: 0.8372 (m110) REVERT: N 103 LEU cc_start: 0.8174 (OUTLIER) cc_final: 0.7859 (pp) REVERT: O 43 MET cc_start: 0.8440 (OUTLIER) cc_final: 0.7971 (ptm) REVERT: P 43 MET cc_start: 0.8270 (ptp) cc_final: 0.7992 (ptp) REVERT: C 28 LEU cc_start: 0.6975 (tt) cc_final: 0.6602 (mt) REVERT: E 28 LEU cc_start: 0.7380 (tt) cc_final: 0.6765 (mp) REVERT: E 95 THR cc_start: 0.9298 (p) cc_final: 0.9031 (t) REVERT: E 149 MET cc_start: 0.7151 (mmt) cc_final: 0.6871 (mmt) REVERT: F 63 LEU cc_start: 0.8647 (pt) cc_final: 0.8431 (pt) REVERT: S 9 VAL cc_start: 0.8870 (OUTLIER) cc_final: 0.8562 (m) REVERT: S 50 THR cc_start: 0.6944 (m) cc_final: 0.6341 (t) REVERT: S 73 TYR cc_start: 0.8866 (m-80) cc_final: 0.7955 (m-80) REVERT: S 171 LYS cc_start: 0.8246 (mmtt) cc_final: 0.7474 (ttpt) REVERT: S 281 VAL cc_start: 0.9003 (m) cc_final: 0.8589 (p) REVERT: 0 63 ASN cc_start: 0.8608 (p0) cc_final: 0.8219 (p0) REVERT: m 153 ILE cc_start: 0.9366 (mm) cc_final: 0.9086 (mm) REVERT: n 120 LYS cc_start: 0.8066 (mttm) cc_final: 0.7748 (mttm) REVERT: n 153 ILE cc_start: 0.9410 (mm) cc_final: 0.9026 (mt) REVERT: o 71 ASN cc_start: 0.8820 (m-40) cc_final: 0.8521 (m-40) REVERT: 2 159 LEU cc_start: 0.9404 (mt) cc_final: 0.9051 (mt) REVERT: p 139 ARG cc_start: 0.8131 (mtp180) cc_final: 0.7747 (mtp85) REVERT: p 153 ILE cc_start: 0.9244 (mm) cc_final: 0.8958 (mm) REVERT: 3 63 ASN cc_start: 0.8557 (p0) cc_final: 0.8331 (p0) REVERT: r 71 ASN cc_start: 0.8771 (m-40) cc_final: 0.8463 (m-40) REVERT: 5 43 MET cc_start: 0.8399 (ptt) cc_final: 0.7957 (ptt) REVERT: g 99 ILE cc_start: 0.9295 (OUTLIER) cc_final: 0.8883 (pt) REVERT: g 371 ARG cc_start: 0.8950 (OUTLIER) cc_final: 0.8009 (ptm-80) REVERT: s 327 ASN cc_start: 0.8410 (t0) cc_final: 0.8104 (t0) REVERT: s 379 LEU cc_start: 0.8241 (OUTLIER) cc_final: 0.8032 (tp) REVERT: T 9 VAL cc_start: 0.8965 (OUTLIER) cc_final: 0.8487 (m) REVERT: T 73 TYR cc_start: 0.8865 (m-80) cc_final: 0.8576 (m-80) REVERT: T 75 ARG cc_start: 0.7852 (tpt170) cc_final: 0.7455 (tpt90) REVERT: T 126 ARG cc_start: 0.8491 (mmt90) cc_final: 0.8278 (mmt-90) REVERT: T 137 GLN cc_start: 0.8569 (tp40) cc_final: 0.8214 (tp40) REVERT: T 220 SER cc_start: 0.8354 (p) cc_final: 0.8071 (t) REVERT: T 281 VAL cc_start: 0.9211 (m) cc_final: 0.8846 (p) REVERT: T 318 LEU cc_start: 0.8878 (mm) cc_final: 0.8621 (mp) REVERT: h 99 ILE cc_start: 0.9308 (OUTLIER) cc_final: 0.8865 (pt) REVERT: h 350 GLN cc_start: 0.7344 (OUTLIER) cc_final: 0.7119 (pt0) REVERT: U 281 VAL cc_start: 0.9135 (m) cc_final: 0.8826 (p) REVERT: i 99 ILE cc_start: 0.9146 (OUTLIER) cc_final: 0.8903 (pt) REVERT: V 9 VAL cc_start: 0.8865 (OUTLIER) cc_final: 0.8462 (m) REVERT: V 50 THR cc_start: 0.6943 (m) cc_final: 0.6338 (t) REVERT: V 73 TYR cc_start: 0.8916 (m-80) cc_final: 0.8055 (m-80) REVERT: V 75 ARG cc_start: 0.7662 (tpt170) cc_final: 0.7110 (tpt90) REVERT: V 171 LYS cc_start: 0.8247 (mmtt) cc_final: 0.7448 (ttpt) REVERT: V 270 ARG cc_start: 0.8723 (ttm-80) cc_final: 0.8435 (ttm-80) REVERT: V 281 VAL cc_start: 0.9026 (m) cc_final: 0.8652 (p) REVERT: j 99 ILE cc_start: 0.9245 (OUTLIER) cc_final: 0.8806 (pt) REVERT: j 312 LYS cc_start: 0.8361 (tppt) cc_final: 0.8057 (tppp) REVERT: v 322 MET cc_start: 0.7614 (tpp) cc_final: 0.7405 (mtp) REVERT: v 327 ASN cc_start: 0.8408 (t0) cc_final: 0.8189 (t0) REVERT: W 9 VAL cc_start: 0.8987 (OUTLIER) cc_final: 0.8404 (m) REVERT: W 52 LYS cc_start: 0.8188 (mmmm) cc_final: 0.7946 (mmmm) REVERT: W 73 TYR cc_start: 0.8869 (m-80) cc_final: 0.8643 (m-80) REVERT: W 281 VAL cc_start: 0.9117 (m) cc_final: 0.8755 (p) REVERT: W 318 LEU cc_start: 0.8901 (mm) cc_final: 0.8642 (mp) REVERT: k 295 LEU cc_start: 0.7761 (mt) cc_final: 0.7437 (mt) REVERT: k 312 LYS cc_start: 0.8637 (tppp) cc_final: 0.8244 (tppp) REVERT: X 281 VAL cc_start: 0.9186 (m) cc_final: 0.8816 (p) REVERT: l 291 MET cc_start: 0.8047 (mmm) cc_final: 0.7620 (mmp) REVERT: l 295 LEU cc_start: 0.7531 (mt) cc_final: 0.7229 (mt) REVERT: l 306 ILE cc_start: 0.8829 (mt) cc_final: 0.8568 (tt) outliers start: 478 outliers final: 337 residues processed: 2499 average time/residue: 0.8742 time to fit residues: 3813.0214 Evaluate side-chains 2443 residues out of total 11064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 354 poor density : 2089 time to evaluate : 8.500 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 VAL Chi-restraints excluded: chain A residue 28 LEU Chi-restraints excluded: chain A residue 65 ARG Chi-restraints excluded: chain A residue 77 ASP Chi-restraints excluded: chain G residue 80 ILE Chi-restraints excluded: chain G residue 81 VAL Chi-restraints excluded: chain G residue 334 PHE Chi-restraints excluded: chain M residue 3 ILE Chi-restraints excluded: chain M residue 17 VAL Chi-restraints excluded: chain M residue 102 THR Chi-restraints excluded: chain M residue 106 LEU Chi-restraints excluded: chain M residue 127 VAL Chi-restraints excluded: chain M residue 150 VAL Chi-restraints excluded: chain H residue 79 VAL Chi-restraints excluded: chain H residue 80 ILE Chi-restraints excluded: chain H residue 141 THR Chi-restraints excluded: chain H residue 180 MET Chi-restraints excluded: chain H residue 334 PHE Chi-restraints excluded: chain H residue 337 TYR Chi-restraints excluded: chain I residue 18 THR Chi-restraints excluded: chain I residue 79 VAL Chi-restraints excluded: chain I residue 80 ILE Chi-restraints excluded: chain I residue 137 GLN Chi-restraints excluded: chain I residue 180 MET Chi-restraints excluded: chain I residue 334 PHE Chi-restraints excluded: chain I residue 372 VAL Chi-restraints excluded: chain J residue 79 VAL Chi-restraints excluded: chain J residue 80 ILE Chi-restraints excluded: chain J residue 81 VAL Chi-restraints excluded: chain J residue 126 ARG Chi-restraints excluded: chain J residue 334 PHE Chi-restraints excluded: chain K residue 18 THR Chi-restraints excluded: chain K residue 79 VAL Chi-restraints excluded: chain K residue 80 ILE Chi-restraints excluded: chain K residue 141 THR Chi-restraints excluded: chain K residue 311 VAL Chi-restraints excluded: chain K residue 334 PHE Chi-restraints excluded: chain L residue 18 THR Chi-restraints excluded: chain L residue 47 VAL Chi-restraints excluded: chain L residue 79 VAL Chi-restraints excluded: chain L residue 80 ILE Chi-restraints excluded: chain L residue 264 TYR Chi-restraints excluded: chain L residue 334 PHE Chi-restraints excluded: chain L residue 337 TYR Chi-restraints excluded: chain L residue 372 VAL Chi-restraints excluded: chain N residue 3 ILE Chi-restraints excluded: chain N residue 43 MET Chi-restraints excluded: chain N residue 102 THR Chi-restraints excluded: chain N residue 103 LEU Chi-restraints excluded: chain N residue 106 LEU Chi-restraints excluded: chain N residue 127 VAL Chi-restraints excluded: chain O residue 17 VAL Chi-restraints excluded: chain O residue 43 MET Chi-restraints excluded: chain O residue 102 THR Chi-restraints excluded: chain O residue 106 LEU Chi-restraints excluded: chain O residue 127 VAL Chi-restraints excluded: chain P residue 3 ILE Chi-restraints excluded: chain P residue 17 VAL Chi-restraints excluded: chain P residue 102 THR Chi-restraints excluded: chain P residue 103 LEU Chi-restraints excluded: chain P residue 106 LEU Chi-restraints excluded: chain P residue 127 VAL Chi-restraints excluded: chain Q residue 3 ILE Chi-restraints excluded: chain Q residue 102 THR Chi-restraints excluded: chain Q residue 106 LEU Chi-restraints excluded: chain Q residue 127 VAL Chi-restraints excluded: chain Q residue 165 ASP Chi-restraints excluded: chain R residue 17 VAL Chi-restraints excluded: chain R residue 102 THR Chi-restraints excluded: chain R residue 103 LEU Chi-restraints excluded: chain R residue 106 LEU Chi-restraints excluded: chain R residue 127 VAL Chi-restraints excluded: chain B residue 52 GLU Chi-restraints excluded: chain B residue 77 ASP Chi-restraints excluded: chain B residue 117 LEU Chi-restraints excluded: chain C residue 43 SER Chi-restraints excluded: chain C residue 49 LEU Chi-restraints excluded: chain C residue 52 GLU Chi-restraints excluded: chain C residue 77 ASP Chi-restraints excluded: chain C residue 92 ARG Chi-restraints excluded: chain C residue 117 LEU Chi-restraints excluded: chain D residue 18 VAL Chi-restraints excluded: chain D residue 77 ASP Chi-restraints excluded: chain D residue 92 ARG Chi-restraints excluded: chain D residue 117 LEU Chi-restraints excluded: chain D residue 122 VAL Chi-restraints excluded: chain D residue 142 ASP Chi-restraints excluded: chain E residue 43 SER Chi-restraints excluded: chain E residue 77 ASP Chi-restraints excluded: chain E residue 117 LEU Chi-restraints excluded: chain F residue 43 SER Chi-restraints excluded: chain F residue 49 LEU Chi-restraints excluded: chain F residue 77 ASP Chi-restraints excluded: chain F residue 92 ARG Chi-restraints excluded: chain F residue 117 LEU Chi-restraints excluded: chain S residue 9 VAL Chi-restraints excluded: chain S residue 24 SER Chi-restraints excluded: chain S residue 72 ILE Chi-restraints excluded: chain S residue 83 VAL Chi-restraints excluded: chain S residue 176 LYS Chi-restraints excluded: chain S residue 187 VAL Chi-restraints excluded: chain S residue 244 THR Chi-restraints excluded: chain S residue 341 ASP Chi-restraints excluded: chain S residue 360 THR Chi-restraints excluded: chain S residue 361 ASP Chi-restraints excluded: chain S residue 372 VAL Chi-restraints excluded: chain S residue 376 ASP Chi-restraints excluded: chain S residue 379 LEU Chi-restraints excluded: chain a residue 50 ASP Chi-restraints excluded: chain a residue 56 MET Chi-restraints excluded: chain a residue 59 LYS Chi-restraints excluded: chain a residue 147 VAL Chi-restraints excluded: chain 0 residue 35 THR Chi-restraints excluded: chain 0 residue 75 LEU Chi-restraints excluded: chain 0 residue 88 SER Chi-restraints excluded: chain e residue 25 SER Chi-restraints excluded: chain e residue 50 ASP Chi-restraints excluded: chain e residue 147 VAL Chi-restraints excluded: chain d residue 8 THR Chi-restraints excluded: chain d residue 50 ASP Chi-restraints excluded: chain d residue 114 ASP Chi-restraints excluded: chain d residue 147 VAL Chi-restraints excluded: chain m residue 56 MET Chi-restraints excluded: chain m residue 63 ASN Chi-restraints excluded: chain m residue 84 VAL Chi-restraints excluded: chain m residue 127 VAL Chi-restraints excluded: chain m residue 141 VAL Chi-restraints excluded: chain m residue 147 VAL Chi-restraints excluded: chain b residue 50 ASP Chi-restraints excluded: chain b residue 56 MET Chi-restraints excluded: chain b residue 147 VAL Chi-restraints excluded: chain n residue 57 GLU Chi-restraints excluded: chain n residue 63 ASN Chi-restraints excluded: chain n residue 84 VAL Chi-restraints excluded: chain n residue 127 VAL Chi-restraints excluded: chain n residue 147 VAL Chi-restraints excluded: chain n residue 156 VAL Chi-restraints excluded: chain 1 residue 35 THR Chi-restraints excluded: chain 1 residue 106 LEU Chi-restraints excluded: chain c residue 8 THR Chi-restraints excluded: chain c residue 10 THR Chi-restraints excluded: chain c residue 50 ASP Chi-restraints excluded: chain c residue 147 VAL Chi-restraints excluded: chain o residue 63 ASN Chi-restraints excluded: chain o residue 68 GLU Chi-restraints excluded: chain o residue 84 VAL Chi-restraints excluded: chain o residue 147 VAL Chi-restraints excluded: chain 2 residue 35 THR Chi-restraints excluded: chain 2 residue 129 VAL Chi-restraints excluded: chain p residue 63 ASN Chi-restraints excluded: chain p residue 84 VAL Chi-restraints excluded: chain p residue 147 VAL Chi-restraints excluded: chain 3 residue 3 ILE Chi-restraints excluded: chain 3 residue 35 THR Chi-restraints excluded: chain 3 residue 43 MET Chi-restraints excluded: chain 3 residue 75 LEU Chi-restraints excluded: chain 3 residue 88 SER Chi-restraints excluded: chain 3 residue 159 LEU Chi-restraints excluded: chain q residue 18 SER Chi-restraints excluded: chain q residue 54 GLU Chi-restraints excluded: chain q residue 63 ASN Chi-restraints excluded: chain q residue 84 VAL Chi-restraints excluded: chain q residue 127 VAL Chi-restraints excluded: chain q residue 147 VAL Chi-restraints excluded: chain q residue 156 VAL Chi-restraints excluded: chain 4 residue 18 SER Chi-restraints excluded: chain 4 residue 35 THR Chi-restraints excluded: chain f residue 10 THR Chi-restraints excluded: chain f residue 50 ASP Chi-restraints excluded: chain f residue 147 VAL Chi-restraints excluded: chain r residue 54 GLU Chi-restraints excluded: chain r residue 63 ASN Chi-restraints excluded: chain r residue 68 GLU Chi-restraints excluded: chain r residue 79 SER Chi-restraints excluded: chain r residue 147 VAL Chi-restraints excluded: chain r residue 156 VAL Chi-restraints excluded: chain 5 residue 3 ILE Chi-restraints excluded: chain 5 residue 35 THR Chi-restraints excluded: chain 5 residue 63 ASN Chi-restraints excluded: chain 5 residue 129 VAL Chi-restraints excluded: chain g residue 25 SER Chi-restraints excluded: chain g residue 40 SER Chi-restraints excluded: chain g residue 72 ILE Chi-restraints excluded: chain g residue 92 GLU Chi-restraints excluded: chain g residue 99 ILE Chi-restraints excluded: chain g residue 102 ILE Chi-restraints excluded: chain g residue 157 ASP Chi-restraints excluded: chain g residue 176 LYS Chi-restraints excluded: chain g residue 230 THR Chi-restraints excluded: chain g residue 306 ILE Chi-restraints excluded: chain g residue 360 THR Chi-restraints excluded: chain g residue 371 ARG Chi-restraints excluded: chain s residue 72 ILE Chi-restraints excluded: chain s residue 185 VAL Chi-restraints excluded: chain s residue 251 ASN Chi-restraints excluded: chain s residue 302 VAL Chi-restraints excluded: chain s residue 360 THR Chi-restraints excluded: chain s residue 379 LEU Chi-restraints excluded: chain s residue 380 THR Chi-restraints excluded: chain T residue 9 VAL Chi-restraints excluded: chain T residue 24 SER Chi-restraints excluded: chain T residue 72 ILE Chi-restraints excluded: chain T residue 109 THR Chi-restraints excluded: chain T residue 187 VAL Chi-restraints excluded: chain T residue 244 THR Chi-restraints excluded: chain T residue 335 GLU Chi-restraints excluded: chain T residue 341 ASP Chi-restraints excluded: chain T residue 353 VAL Chi-restraints excluded: chain T residue 360 THR Chi-restraints excluded: chain T residue 372 VAL Chi-restraints excluded: chain T residue 375 THR Chi-restraints excluded: chain T residue 376 ASP Chi-restraints excluded: chain h residue 72 ILE Chi-restraints excluded: chain h residue 99 ILE Chi-restraints excluded: chain h residue 146 LEU Chi-restraints excluded: chain h residue 157 ASP Chi-restraints excluded: chain h residue 175 SER Chi-restraints excluded: chain h residue 176 LYS Chi-restraints excluded: chain h residue 258 ILE Chi-restraints excluded: chain h residue 281 VAL Chi-restraints excluded: chain h residue 350 GLN Chi-restraints excluded: chain h residue 360 THR Chi-restraints excluded: chain h residue 372 VAL Chi-restraints excluded: chain h residue 373 GLU Chi-restraints excluded: chain t residue 72 ILE Chi-restraints excluded: chain t residue 136 GLN Chi-restraints excluded: chain t residue 251 ASN Chi-restraints excluded: chain t residue 302 VAL Chi-restraints excluded: chain t residue 307 THR Chi-restraints excluded: chain t residue 309 THR Chi-restraints excluded: chain t residue 360 THR Chi-restraints excluded: chain t residue 362 VAL Chi-restraints excluded: chain t residue 380 THR Chi-restraints excluded: chain t residue 382 VAL Chi-restraints excluded: chain U residue 24 SER Chi-restraints excluded: chain U residue 72 ILE Chi-restraints excluded: chain U residue 83 VAL Chi-restraints excluded: chain U residue 109 THR Chi-restraints excluded: chain U residue 244 THR Chi-restraints excluded: chain U residue 264 TYR Chi-restraints excluded: chain U residue 287 MET Chi-restraints excluded: chain U residue 302 VAL Chi-restraints excluded: chain U residue 341 ASP Chi-restraints excluded: chain U residue 353 VAL Chi-restraints excluded: chain U residue 360 THR Chi-restraints excluded: chain U residue 372 VAL Chi-restraints excluded: chain U residue 376 ASP Chi-restraints excluded: chain i residue 72 ILE Chi-restraints excluded: chain i residue 83 VAL Chi-restraints excluded: chain i residue 92 GLU Chi-restraints excluded: chain i residue 99 ILE Chi-restraints excluded: chain i residue 157 ASP Chi-restraints excluded: chain i residue 161 SER Chi-restraints excluded: chain i residue 175 SER Chi-restraints excluded: chain i residue 187 VAL Chi-restraints excluded: chain i residue 230 THR Chi-restraints excluded: chain i residue 302 VAL Chi-restraints excluded: chain i residue 360 THR Chi-restraints excluded: chain i residue 362 VAL Chi-restraints excluded: chain i residue 372 VAL Chi-restraints excluded: chain u residue 72 ILE Chi-restraints excluded: chain u residue 180 MET Chi-restraints excluded: chain u residue 251 ASN Chi-restraints excluded: chain u residue 302 VAL Chi-restraints excluded: chain u residue 360 THR Chi-restraints excluded: chain u residue 362 VAL Chi-restraints excluded: chain u residue 380 THR Chi-restraints excluded: chain V residue 9 VAL Chi-restraints excluded: chain V residue 72 ILE Chi-restraints excluded: chain V residue 83 VAL Chi-restraints excluded: chain V residue 187 VAL Chi-restraints excluded: chain V residue 244 THR Chi-restraints excluded: chain V residue 360 THR Chi-restraints excluded: chain V residue 372 VAL Chi-restraints excluded: chain V residue 376 ASP Chi-restraints excluded: chain j residue 72 ILE Chi-restraints excluded: chain j residue 99 ILE Chi-restraints excluded: chain j residue 157 ASP Chi-restraints excluded: chain j residue 176 LYS Chi-restraints excluded: chain j residue 294 ILE Chi-restraints excluded: chain j residue 302 VAL Chi-restraints excluded: chain j residue 306 ILE Chi-restraints excluded: chain j residue 360 THR Chi-restraints excluded: chain v residue 34 THR Chi-restraints excluded: chain v residue 72 ILE Chi-restraints excluded: chain v residue 79 VAL Chi-restraints excluded: chain v residue 251 ASN Chi-restraints excluded: chain v residue 302 VAL Chi-restraints excluded: chain v residue 311 VAL Chi-restraints excluded: chain v residue 360 THR Chi-restraints excluded: chain v residue 380 THR Chi-restraints excluded: chain v residue 382 VAL Chi-restraints excluded: chain W residue 9 VAL Chi-restraints excluded: chain W residue 24 SER Chi-restraints excluded: chain W residue 72 ILE Chi-restraints excluded: chain W residue 109 THR Chi-restraints excluded: chain W residue 187 VAL Chi-restraints excluded: chain W residue 244 THR Chi-restraints excluded: chain W residue 324 ASP Chi-restraints excluded: chain W residue 335 GLU Chi-restraints excluded: chain W residue 341 ASP Chi-restraints excluded: chain W residue 353 VAL Chi-restraints excluded: chain W residue 372 VAL Chi-restraints excluded: chain W residue 376 ASP Chi-restraints excluded: chain k residue 72 ILE Chi-restraints excluded: chain k residue 146 LEU Chi-restraints excluded: chain k residue 157 ASP Chi-restraints excluded: chain k residue 175 SER Chi-restraints excluded: chain k residue 176 LYS Chi-restraints excluded: chain k residue 258 ILE Chi-restraints excluded: chain k residue 281 VAL Chi-restraints excluded: chain k residue 315 THR Chi-restraints excluded: chain k residue 360 THR Chi-restraints excluded: chain k residue 362 VAL Chi-restraints excluded: chain k residue 372 VAL Chi-restraints excluded: chain w residue 34 THR Chi-restraints excluded: chain w residue 72 ILE Chi-restraints excluded: chain w residue 79 VAL Chi-restraints excluded: chain w residue 136 GLN Chi-restraints excluded: chain w residue 251 ASN Chi-restraints excluded: chain w residue 302 VAL Chi-restraints excluded: chain w residue 311 VAL Chi-restraints excluded: chain w residue 360 THR Chi-restraints excluded: chain w residue 362 VAL Chi-restraints excluded: chain w residue 380 THR Chi-restraints excluded: chain w residue 382 VAL Chi-restraints excluded: chain X residue 24 SER Chi-restraints excluded: chain X residue 72 ILE Chi-restraints excluded: chain X residue 83 VAL Chi-restraints excluded: chain X residue 109 THR Chi-restraints excluded: chain X residue 230 THR Chi-restraints excluded: chain X residue 244 THR Chi-restraints excluded: chain X residue 264 TYR Chi-restraints excluded: chain X residue 360 THR Chi-restraints excluded: chain X residue 372 VAL Chi-restraints excluded: chain X residue 376 ASP Chi-restraints excluded: chain l residue 72 ILE Chi-restraints excluded: chain l residue 83 VAL Chi-restraints excluded: chain l residue 92 GLU Chi-restraints excluded: chain l residue 161 SER Chi-restraints excluded: chain l residue 187 VAL Chi-restraints excluded: chain l residue 302 VAL Chi-restraints excluded: chain l residue 354 TYR Chi-restraints excluded: chain l residue 360 THR Chi-restraints excluded: chain l residue 362 VAL Chi-restraints excluded: chain l residue 372 VAL Chi-restraints excluded: chain x residue 72 ILE Chi-restraints excluded: chain x residue 136 GLN Chi-restraints excluded: chain x residue 180 MET Chi-restraints excluded: chain x residue 251 ASN Chi-restraints excluded: chain x residue 302 VAL Chi-restraints excluded: chain x residue 360 THR Chi-restraints excluded: chain x residue 362 VAL Chi-restraints excluded: chain x residue 380 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1392 random chunks: chunk 452 optimal weight: 0.9990 chunk 1211 optimal weight: 6.9990 chunk 265 optimal weight: 5.9990 chunk 789 optimal weight: 20.0000 chunk 332 optimal weight: 9.9990 chunk 1346 optimal weight: 5.9990 chunk 1118 optimal weight: 0.9980 chunk 623 optimal weight: 10.0000 chunk 111 optimal weight: 0.5980 chunk 445 optimal weight: 5.9990 chunk 707 optimal weight: 2.9990 overall best weight: 2.3186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 158 GLN H 251 ASN I 251 ASN I 327 ASN ** I 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 251 ASN ** K 367 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 251 ASN ** L 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 158 GLN ** P 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 97 ASN ** D 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 133 HIS S 350 GLN ** 0 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 158 GLN d 5 GLN d 154 ASN m 71 ASN ** m 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 158 GLN ** n 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 5 GLN c 71 ASN ** o 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 71 ASN ** 3 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 5 GLN q 71 ASN q 158 GLN f 5 GLN ** 5 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 92 GLN g 251 ASN s 186 GLN s 298 HIS T 77 GLN ** h 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 11 ASN V 133 HIS V 137 GLN V 172 ASN j 11 ASN ** j 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 251 ASN j 333 ASN j 350 GLN ** v 347 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 350 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 77 GLN k 172 ASN ** k 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 37 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8058 moved from start: 0.3557 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 109674 Z= 0.205 Angle : 0.607 11.294 149184 Z= 0.312 Chirality : 0.045 0.207 16854 Planarity : 0.004 0.061 19680 Dihedral : 5.843 78.531 15327 Min Nonbonded Distance : 2.109 Molprobity Statistics. All-atom Clashscore : 11.55 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.30 % Favored : 90.70 % Rotamer: Outliers : 4.50 % Allowed : 16.67 % Favored : 78.83 % 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: -3.03 (0.07), residues: 14124 helix: -1.11 (0.08), residues: 3546 sheet: -2.28 (0.10), residues: 2718 loop : -2.39 (0.06), residues: 7860 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP k 188 HIS 0.005 0.001 HIS x 298 PHE 0.029 0.001 PHE T 321 TYR 0.015 0.001 TYR D 164 ARG 0.011 0.000 ARG 1 67 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28248 Ramachandran restraints generated. 14124 Oldfield, 0 Emsley, 14124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28248 Ramachandran restraints generated. 14124 Oldfield, 0 Emsley, 14124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2703 residues out of total 11064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 498 poor density : 2205 time to evaluate : 8.496 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 28 LEU cc_start: 0.6712 (OUTLIER) cc_final: 0.6487 (mt) REVERT: G 143 MET cc_start: 0.8360 (ttm) cc_final: 0.8131 (ttm) REVERT: G 269 ASN cc_start: 0.7908 (t0) cc_final: 0.7343 (t0) REVERT: G 306 ILE cc_start: 0.8227 (mm) cc_final: 0.7842 (mm) REVERT: M 48 SER cc_start: 0.7936 (m) cc_final: 0.7651 (p) REVERT: M 108 LYS cc_start: 0.8691 (ptmt) cc_final: 0.8168 (ptmm) REVERT: M 150 VAL cc_start: 0.8680 (OUTLIER) cc_final: 0.8423 (t) REVERT: H 355 TRP cc_start: 0.7299 (m-10) cc_final: 0.7020 (m100) REVERT: I 137 GLN cc_start: 0.8131 (OUTLIER) cc_final: 0.7438 (tt0) REVERT: I 143 MET cc_start: 0.8322 (mmm) cc_final: 0.8016 (mtp) REVERT: I 269 ASN cc_start: 0.7703 (t0) cc_final: 0.7357 (t0) REVERT: I 306 ILE cc_start: 0.8232 (mm) cc_final: 0.7893 (mm) REVERT: I 356 ASN cc_start: 0.8718 (m110) cc_final: 0.8448 (m110) REVERT: J 124 GLN cc_start: 0.7126 (pt0) cc_final: 0.6507 (pp30) REVERT: J 136 GLN cc_start: 0.7214 (mp10) cc_final: 0.6993 (mp10) REVERT: J 306 ILE cc_start: 0.8330 (mm) cc_final: 0.7971 (mm) REVERT: L 53 LYS cc_start: 0.7901 (pttm) cc_final: 0.7662 (ptmm) REVERT: L 192 THR cc_start: 0.7153 (t) cc_final: 0.6700 (m) REVERT: L 223 ASN cc_start: 0.8253 (t0) cc_final: 0.8021 (t0) REVERT: L 270 ARG cc_start: 0.8802 (OUTLIER) cc_final: 0.7666 (mmm160) REVERT: L 356 ASN cc_start: 0.8575 (m110) cc_final: 0.8342 (m110) REVERT: N 103 LEU cc_start: 0.8142 (OUTLIER) cc_final: 0.7793 (pp) REVERT: O 43 MET cc_start: 0.8427 (OUTLIER) cc_final: 0.7981 (ptm) REVERT: P 43 MET cc_start: 0.8263 (ptp) cc_final: 0.8031 (ptp) REVERT: P 48 SER cc_start: 0.7933 (m) cc_final: 0.7697 (p) REVERT: Q 103 LEU cc_start: 0.7928 (OUTLIER) cc_final: 0.7591 (pp) REVERT: Q 139 ARG cc_start: 0.7076 (ptp90) cc_final: 0.6400 (ptt-90) REVERT: R 162 MET cc_start: 0.8334 (tmm) cc_final: 0.8055 (tmm) REVERT: C 28 LEU cc_start: 0.6849 (tt) cc_final: 0.6617 (mt) REVERT: E 28 LEU cc_start: 0.7477 (tt) cc_final: 0.6766 (mp) REVERT: E 95 THR cc_start: 0.9282 (p) cc_final: 0.9019 (t) REVERT: F 63 LEU cc_start: 0.8644 (pt) cc_final: 0.8423 (pt) REVERT: S 9 VAL cc_start: 0.8867 (OUTLIER) cc_final: 0.8491 (m) REVERT: S 50 THR cc_start: 0.6971 (m) cc_final: 0.6399 (t) REVERT: S 52 LYS cc_start: 0.8055 (mmmm) cc_final: 0.7604 (mmmt) REVERT: S 73 TYR cc_start: 0.8838 (m-80) cc_final: 0.8023 (m-80) REVERT: S 171 LYS cc_start: 0.8234 (mmtt) cc_final: 0.7490 (ttpt) REVERT: S 281 VAL cc_start: 0.9018 (m) cc_final: 0.8631 (p) REVERT: 0 63 ASN cc_start: 0.8643 (p0) cc_final: 0.8375 (p0) REVERT: m 153 ILE cc_start: 0.9386 (mm) cc_final: 0.9085 (mm) REVERT: n 139 ARG cc_start: 0.8165 (mtp180) cc_final: 0.7718 (mtp85) REVERT: n 153 ILE cc_start: 0.9426 (mm) cc_final: 0.9048 (mt) REVERT: 1 67 ARG cc_start: 0.8400 (mtp-110) cc_final: 0.8130 (mtp85) REVERT: o 67 ARG cc_start: 0.8850 (ptm160) cc_final: 0.8537 (ttp-110) REVERT: 2 159 LEU cc_start: 0.9417 (mt) cc_final: 0.9045 (mt) REVERT: p 139 ARG cc_start: 0.8279 (mtp180) cc_final: 0.7676 (mtp85) REVERT: p 153 ILE cc_start: 0.9305 (mm) cc_final: 0.9017 (mm) REVERT: p 166 LEU cc_start: 0.8717 (OUTLIER) cc_final: 0.8427 (mp) REVERT: 3 63 ASN cc_start: 0.8550 (p0) cc_final: 0.8317 (p0) REVERT: r 67 ARG cc_start: 0.8826 (ptm160) cc_final: 0.8519 (ttp-110) REVERT: 5 43 MET cc_start: 0.8412 (ptt) cc_final: 0.8046 (ptt) REVERT: g 99 ILE cc_start: 0.9200 (OUTLIER) cc_final: 0.8859 (pt) REVERT: g 312 LYS cc_start: 0.8374 (tppt) cc_final: 0.8107 (tppp) REVERT: g 371 ARG cc_start: 0.8947 (OUTLIER) cc_final: 0.8010 (ptm-80) REVERT: s 61 ILE cc_start: 0.8237 (tp) cc_final: 0.7824 (tt) REVERT: s 85 VAL cc_start: 0.8959 (OUTLIER) cc_final: 0.8725 (m) REVERT: s 327 ASN cc_start: 0.8412 (t0) cc_final: 0.8086 (t0) REVERT: s 379 LEU cc_start: 0.8243 (OUTLIER) cc_final: 0.8034 (tp) REVERT: T 73 TYR cc_start: 0.8852 (m-80) cc_final: 0.8630 (m-80) REVERT: T 75 ARG cc_start: 0.7783 (tpt170) cc_final: 0.7450 (tpt90) REVERT: T 137 GLN cc_start: 0.8553 (tp40) cc_final: 0.8112 (tp40) REVERT: T 281 VAL cc_start: 0.9229 (m) cc_final: 0.8919 (p) REVERT: T 318 LEU cc_start: 0.8829 (mm) cc_final: 0.8587 (mp) REVERT: h 99 ILE cc_start: 0.9189 (OUTLIER) cc_final: 0.8825 (pt) REVERT: h 350 GLN cc_start: 0.7354 (OUTLIER) cc_final: 0.7104 (pt0) REVERT: U 281 VAL cc_start: 0.9171 (m) cc_final: 0.8870 (p) REVERT: i 99 ILE cc_start: 0.9130 (OUTLIER) cc_final: 0.8907 (pt) REVERT: i 350 GLN cc_start: 0.7389 (OUTLIER) cc_final: 0.7118 (pt0) REVERT: V 9 VAL cc_start: 0.8840 (OUTLIER) cc_final: 0.8465 (m) REVERT: V 50 THR cc_start: 0.6989 (m) cc_final: 0.6446 (t) REVERT: V 73 TYR cc_start: 0.8866 (m-80) cc_final: 0.8059 (m-80) REVERT: V 75 ARG cc_start: 0.7557 (tpt170) cc_final: 0.7085 (tpt90) REVERT: V 171 LYS cc_start: 0.8272 (mmtt) cc_final: 0.7494 (ttpt) REVERT: V 270 ARG cc_start: 0.8723 (ttm-80) cc_final: 0.8491 (ttm-80) REVERT: V 281 VAL cc_start: 0.9025 (m) cc_final: 0.8668 (p) REVERT: V 378 TRP cc_start: 0.8733 (m-90) cc_final: 0.8491 (m-90) REVERT: j 99 ILE cc_start: 0.9221 (OUTLIER) cc_final: 0.8704 (pt) REVERT: j 312 LYS cc_start: 0.8284 (tppt) cc_final: 0.8049 (tppp) REVERT: j 371 ARG cc_start: 0.8918 (OUTLIER) cc_final: 0.7987 (ptm-80) REVERT: v 61 ILE cc_start: 0.8188 (tp) cc_final: 0.7849 (tt) REVERT: v 347 GLN cc_start: 0.8085 (mm110) cc_final: 0.7758 (mm-40) REVERT: W 9 VAL cc_start: 0.8964 (OUTLIER) cc_final: 0.8402 (m) REVERT: W 73 TYR cc_start: 0.8865 (m-80) cc_final: 0.8647 (m-80) REVERT: W 281 VAL cc_start: 0.9136 (m) cc_final: 0.8795 (p) REVERT: W 318 LEU cc_start: 0.8887 (mm) cc_final: 0.8645 (mp) REVERT: k 112 GLN cc_start: 0.8558 (mp10) cc_final: 0.8189 (mp10) REVERT: k 295 LEU cc_start: 0.7759 (mt) cc_final: 0.7415 (mt) REVERT: w 73 TYR cc_start: 0.8962 (m-80) cc_final: 0.8759 (m-80) REVERT: X 269 ASN cc_start: 0.8481 (t0) cc_final: 0.8154 (t0) REVERT: X 281 VAL cc_start: 0.9200 (m) cc_final: 0.8842 (p) REVERT: l 27 ILE cc_start: 0.9146 (pt) cc_final: 0.8926 (pt) REVERT: l 143 MET cc_start: 0.8640 (mtm) cc_final: 0.8400 (mtm) REVERT: l 291 MET cc_start: 0.8011 (mmm) cc_final: 0.7737 (mmp) REVERT: l 295 LEU cc_start: 0.7495 (mt) cc_final: 0.7141 (mt) REVERT: l 371 ARG cc_start: 0.8909 (OUTLIER) cc_final: 0.8298 (ptm-80) REVERT: x 287 MET cc_start: 0.8200 (tmm) cc_final: 0.7420 (tmm) outliers start: 498 outliers final: 360 residues processed: 2513 average time/residue: 0.9168 time to fit residues: 4026.3173 Evaluate side-chains 2451 residues out of total 11064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 382 poor density : 2069 time to evaluate : 8.409 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 VAL Chi-restraints excluded: chain A residue 28 LEU Chi-restraints excluded: chain A residue 65 ARG Chi-restraints excluded: chain A residue 77 ASP Chi-restraints excluded: chain A residue 92 ARG Chi-restraints excluded: chain A residue 122 VAL Chi-restraints excluded: chain G residue 80 ILE Chi-restraints excluded: chain G residue 81 VAL Chi-restraints excluded: chain G residue 141 THR Chi-restraints excluded: chain G residue 236 VAL Chi-restraints excluded: chain G residue 239 LEU Chi-restraints excluded: chain G residue 334 PHE Chi-restraints excluded: chain M residue 3 ILE Chi-restraints excluded: chain M residue 17 VAL Chi-restraints excluded: chain M residue 102 THR Chi-restraints excluded: chain M residue 106 LEU Chi-restraints excluded: chain M residue 127 VAL Chi-restraints excluded: chain M residue 150 VAL Chi-restraints excluded: chain H residue 79 VAL Chi-restraints excluded: chain H residue 80 ILE Chi-restraints excluded: chain H residue 334 PHE Chi-restraints excluded: chain H residue 337 TYR Chi-restraints excluded: chain I residue 18 THR Chi-restraints excluded: chain I residue 79 VAL Chi-restraints excluded: chain I residue 80 ILE Chi-restraints excluded: chain I residue 137 GLN Chi-restraints excluded: chain I residue 141 THR Chi-restraints excluded: chain I residue 180 MET Chi-restraints excluded: chain I residue 264 TYR Chi-restraints excluded: chain I residue 334 PHE Chi-restraints excluded: chain I residue 372 VAL Chi-restraints excluded: chain J residue 32 VAL Chi-restraints excluded: chain J residue 79 VAL Chi-restraints excluded: chain J residue 80 ILE Chi-restraints excluded: chain J residue 81 VAL Chi-restraints excluded: chain J residue 126 ARG Chi-restraints excluded: chain J residue 334 PHE Chi-restraints excluded: chain K residue 18 THR Chi-restraints excluded: chain K residue 79 VAL Chi-restraints excluded: chain K residue 80 ILE Chi-restraints excluded: chain K residue 311 VAL Chi-restraints excluded: chain K residue 334 PHE Chi-restraints excluded: chain L residue 7 VAL Chi-restraints excluded: chain L residue 18 THR Chi-restraints excluded: chain L residue 47 VAL Chi-restraints excluded: chain L residue 80 ILE Chi-restraints excluded: chain L residue 236 VAL Chi-restraints excluded: chain L residue 264 TYR Chi-restraints excluded: chain L residue 270 ARG Chi-restraints excluded: chain L residue 334 PHE Chi-restraints excluded: chain L residue 337 TYR Chi-restraints excluded: chain L residue 372 VAL Chi-restraints excluded: chain N residue 3 ILE Chi-restraints excluded: chain N residue 17 VAL Chi-restraints excluded: chain N residue 102 THR Chi-restraints excluded: chain N residue 103 LEU Chi-restraints excluded: chain N residue 106 LEU Chi-restraints excluded: chain N residue 107 LEU Chi-restraints excluded: chain N residue 127 VAL Chi-restraints excluded: chain O residue 17 VAL Chi-restraints excluded: chain O residue 43 MET Chi-restraints excluded: chain O residue 102 THR Chi-restraints excluded: chain O residue 106 LEU Chi-restraints excluded: chain O residue 127 VAL Chi-restraints excluded: chain P residue 3 ILE Chi-restraints excluded: chain P residue 17 VAL Chi-restraints excluded: chain P residue 35 THR Chi-restraints excluded: chain P residue 102 THR Chi-restraints excluded: chain P residue 106 LEU Chi-restraints excluded: chain P residue 127 VAL Chi-restraints excluded: chain Q residue 3 ILE Chi-restraints excluded: chain Q residue 102 THR Chi-restraints excluded: chain Q residue 103 LEU Chi-restraints excluded: chain Q residue 106 LEU Chi-restraints excluded: chain Q residue 127 VAL Chi-restraints excluded: chain R residue 17 VAL Chi-restraints excluded: chain R residue 102 THR Chi-restraints excluded: chain R residue 106 LEU Chi-restraints excluded: chain R residue 127 VAL Chi-restraints excluded: chain B residue 52 GLU Chi-restraints excluded: chain B residue 77 ASP Chi-restraints excluded: chain B residue 92 ARG Chi-restraints excluded: chain B residue 117 LEU Chi-restraints excluded: chain C residue 43 SER Chi-restraints excluded: chain C residue 49 LEU Chi-restraints excluded: chain C residue 52 GLU Chi-restraints excluded: chain C residue 77 ASP Chi-restraints excluded: chain C residue 117 LEU Chi-restraints excluded: chain D residue 18 VAL Chi-restraints excluded: chain D residue 77 ASP Chi-restraints excluded: chain D residue 92 ARG Chi-restraints excluded: chain D residue 122 VAL Chi-restraints excluded: chain D residue 142 ASP Chi-restraints excluded: chain E residue 43 SER Chi-restraints excluded: chain E residue 77 ASP Chi-restraints excluded: chain E residue 92 ARG Chi-restraints excluded: chain E residue 117 LEU Chi-restraints excluded: chain E residue 133 LEU Chi-restraints excluded: chain F residue 49 LEU Chi-restraints excluded: chain F residue 77 ASP Chi-restraints excluded: chain F residue 92 ARG Chi-restraints excluded: chain F residue 117 LEU Chi-restraints excluded: chain F residue 142 ASP Chi-restraints excluded: chain S residue 9 VAL Chi-restraints excluded: chain S residue 21 LEU Chi-restraints excluded: chain S residue 72 ILE Chi-restraints excluded: chain S residue 83 VAL Chi-restraints excluded: chain S residue 176 LYS Chi-restraints excluded: chain S residue 187 VAL Chi-restraints excluded: chain S residue 244 THR Chi-restraints excluded: chain S residue 341 ASP Chi-restraints excluded: chain S residue 360 THR Chi-restraints excluded: chain S residue 372 VAL Chi-restraints excluded: chain S residue 376 ASP Chi-restraints excluded: chain a residue 8 THR Chi-restraints excluded: chain a residue 50 ASP Chi-restraints excluded: chain a residue 59 LYS Chi-restraints excluded: chain a residue 114 ASP Chi-restraints excluded: chain a residue 147 VAL Chi-restraints excluded: chain 0 residue 35 THR Chi-restraints excluded: chain 0 residue 88 SER Chi-restraints excluded: chain 0 residue 159 LEU Chi-restraints excluded: chain e residue 25 SER Chi-restraints excluded: chain e residue 50 ASP Chi-restraints excluded: chain e residue 84 VAL Chi-restraints excluded: chain e residue 147 VAL Chi-restraints excluded: chain d residue 8 THR Chi-restraints excluded: chain d residue 50 ASP Chi-restraints excluded: chain d residue 147 VAL Chi-restraints excluded: chain m residue 56 MET Chi-restraints excluded: chain m residue 63 ASN Chi-restraints excluded: chain m residue 84 VAL Chi-restraints excluded: chain m residue 127 VAL Chi-restraints excluded: chain m residue 141 VAL Chi-restraints excluded: chain m residue 147 VAL Chi-restraints excluded: chain b residue 8 THR Chi-restraints excluded: chain b residue 50 ASP Chi-restraints excluded: chain b residue 56 MET Chi-restraints excluded: chain b residue 84 VAL Chi-restraints excluded: chain b residue 114 ASP Chi-restraints excluded: chain b residue 147 VAL Chi-restraints excluded: chain n residue 50 ASP Chi-restraints excluded: chain n residue 57 GLU Chi-restraints excluded: chain n residue 63 ASN Chi-restraints excluded: chain n residue 84 VAL Chi-restraints excluded: chain n residue 127 VAL Chi-restraints excluded: chain n residue 147 VAL Chi-restraints excluded: chain 1 residue 6 THR Chi-restraints excluded: chain 1 residue 35 THR Chi-restraints excluded: chain 1 residue 106 LEU Chi-restraints excluded: chain 1 residue 129 VAL Chi-restraints excluded: chain c residue 8 THR Chi-restraints excluded: chain c residue 10 THR Chi-restraints excluded: chain c residue 50 ASP Chi-restraints excluded: chain c residue 114 ASP Chi-restraints excluded: chain c residue 129 VAL Chi-restraints excluded: chain c residue 147 VAL Chi-restraints excluded: chain o residue 18 SER Chi-restraints excluded: chain o residue 63 ASN Chi-restraints excluded: chain o residue 84 VAL Chi-restraints excluded: chain o residue 147 VAL Chi-restraints excluded: chain 2 residue 35 THR Chi-restraints excluded: chain 2 residue 49 ILE Chi-restraints excluded: chain 2 residue 129 VAL Chi-restraints excluded: chain p residue 63 ASN Chi-restraints excluded: chain p residue 84 VAL Chi-restraints excluded: chain p residue 127 VAL Chi-restraints excluded: chain p residue 147 VAL Chi-restraints excluded: chain p residue 166 LEU Chi-restraints excluded: chain 3 residue 3 ILE Chi-restraints excluded: chain 3 residue 35 THR Chi-restraints excluded: chain 3 residue 43 MET Chi-restraints excluded: chain 3 residue 88 SER Chi-restraints excluded: chain 3 residue 129 VAL Chi-restraints excluded: chain q residue 50 ASP Chi-restraints excluded: chain q residue 54 GLU Chi-restraints excluded: chain q residue 63 ASN Chi-restraints excluded: chain q residue 84 VAL Chi-restraints excluded: chain q residue 127 VAL Chi-restraints excluded: chain q residue 147 VAL Chi-restraints excluded: chain q residue 156 VAL Chi-restraints excluded: chain 4 residue 6 THR Chi-restraints excluded: chain 4 residue 18 SER Chi-restraints excluded: chain 4 residue 35 THR Chi-restraints excluded: chain 4 residue 129 VAL Chi-restraints excluded: chain f residue 25 SER Chi-restraints excluded: chain f residue 50 ASP Chi-restraints excluded: chain f residue 147 VAL Chi-restraints excluded: chain r residue 54 GLU Chi-restraints excluded: chain r residue 63 ASN Chi-restraints excluded: chain r residue 79 SER Chi-restraints excluded: chain r residue 147 VAL Chi-restraints excluded: chain r residue 156 VAL Chi-restraints excluded: chain 5 residue 35 THR Chi-restraints excluded: chain 5 residue 50 ASP Chi-restraints excluded: chain 5 residue 63 ASN Chi-restraints excluded: chain 5 residue 129 VAL Chi-restraints excluded: chain g residue 25 SER Chi-restraints excluded: chain g residue 40 SER Chi-restraints excluded: chain g residue 72 ILE Chi-restraints excluded: chain g residue 92 GLU Chi-restraints excluded: chain g residue 99 ILE Chi-restraints excluded: chain g residue 102 ILE Chi-restraints excluded: chain g residue 157 ASP Chi-restraints excluded: chain g residue 176 LYS Chi-restraints excluded: chain g residue 230 THR Chi-restraints excluded: chain g residue 257 THR Chi-restraints excluded: chain g residue 294 ILE Chi-restraints excluded: chain g residue 302 VAL Chi-restraints excluded: chain g residue 350 GLN Chi-restraints excluded: chain g residue 360 THR Chi-restraints excluded: chain g residue 371 ARG Chi-restraints excluded: chain s residue 72 ILE Chi-restraints excluded: chain s residue 85 VAL Chi-restraints excluded: chain s residue 251 ASN Chi-restraints excluded: chain s residue 302 VAL Chi-restraints excluded: chain s residue 360 THR Chi-restraints excluded: chain s residue 379 LEU Chi-restraints excluded: chain s residue 380 THR Chi-restraints excluded: chain T residue 21 LEU Chi-restraints excluded: chain T residue 72 ILE Chi-restraints excluded: chain T residue 109 THR Chi-restraints excluded: chain T residue 187 VAL Chi-restraints excluded: chain T residue 244 THR Chi-restraints excluded: chain T residue 341 ASP Chi-restraints excluded: chain T residue 353 VAL Chi-restraints excluded: chain T residue 360 THR Chi-restraints excluded: chain T residue 372 VAL Chi-restraints excluded: chain h residue 40 SER Chi-restraints excluded: chain h residue 72 ILE Chi-restraints excluded: chain h residue 99 ILE Chi-restraints excluded: chain h residue 146 LEU Chi-restraints excluded: chain h residue 157 ASP Chi-restraints excluded: chain h residue 161 SER Chi-restraints excluded: chain h residue 175 SER Chi-restraints excluded: chain h residue 176 LYS Chi-restraints excluded: chain h residue 258 ILE Chi-restraints excluded: chain h residue 281 VAL Chi-restraints excluded: chain h residue 350 GLN Chi-restraints excluded: chain h residue 360 THR Chi-restraints excluded: chain h residue 372 VAL Chi-restraints excluded: chain h residue 375 THR Chi-restraints excluded: chain t residue 9 VAL Chi-restraints excluded: chain t residue 72 ILE Chi-restraints excluded: chain t residue 79 VAL Chi-restraints excluded: chain t residue 136 GLN Chi-restraints excluded: chain t residue 251 ASN Chi-restraints excluded: chain t residue 302 VAL Chi-restraints excluded: chain t residue 321 PHE Chi-restraints excluded: chain t residue 327 ASN Chi-restraints excluded: chain t residue 362 VAL Chi-restraints excluded: chain t residue 380 THR Chi-restraints excluded: chain t residue 382 VAL Chi-restraints excluded: chain U residue 24 SER Chi-restraints excluded: chain U residue 72 ILE Chi-restraints excluded: chain U residue 83 VAL Chi-restraints excluded: chain U residue 243 GLU Chi-restraints excluded: chain U residue 244 THR Chi-restraints excluded: chain U residue 264 TYR Chi-restraints excluded: chain U residue 302 VAL Chi-restraints excluded: chain U residue 341 ASP Chi-restraints excluded: chain U residue 353 VAL Chi-restraints excluded: chain U residue 360 THR Chi-restraints excluded: chain U residue 376 ASP Chi-restraints excluded: chain i residue 72 ILE Chi-restraints excluded: chain i residue 83 VAL Chi-restraints excluded: chain i residue 92 GLU Chi-restraints excluded: chain i residue 99 ILE Chi-restraints excluded: chain i residue 157 ASP Chi-restraints excluded: chain i residue 175 SER Chi-restraints excluded: chain i residue 187 VAL Chi-restraints excluded: chain i residue 230 THR Chi-restraints excluded: chain i residue 302 VAL Chi-restraints excluded: chain i residue 350 GLN Chi-restraints excluded: chain i residue 360 THR Chi-restraints excluded: chain i residue 362 VAL Chi-restraints excluded: chain u residue 72 ILE Chi-restraints excluded: chain u residue 180 MET Chi-restraints excluded: chain u residue 181 VAL Chi-restraints excluded: chain u residue 232 THR Chi-restraints excluded: chain u residue 251 ASN Chi-restraints excluded: chain u residue 302 VAL Chi-restraints excluded: chain u residue 327 ASN Chi-restraints excluded: chain u residue 360 THR Chi-restraints excluded: chain u residue 362 VAL Chi-restraints excluded: chain u residue 380 THR Chi-restraints excluded: chain V residue 9 VAL Chi-restraints excluded: chain V residue 21 LEU Chi-restraints excluded: chain V residue 72 ILE Chi-restraints excluded: chain V residue 187 VAL Chi-restraints excluded: chain V residue 244 THR Chi-restraints excluded: chain V residue 264 TYR Chi-restraints excluded: chain V residue 360 THR Chi-restraints excluded: chain V residue 372 VAL Chi-restraints excluded: chain V residue 376 ASP Chi-restraints excluded: chain j residue 72 ILE Chi-restraints excluded: chain j residue 99 ILE Chi-restraints excluded: chain j residue 157 ASP Chi-restraints excluded: chain j residue 176 LYS Chi-restraints excluded: chain j residue 257 THR Chi-restraints excluded: chain j residue 302 VAL Chi-restraints excluded: chain j residue 306 ILE Chi-restraints excluded: chain j residue 350 GLN Chi-restraints excluded: chain j residue 360 THR Chi-restraints excluded: chain j residue 371 ARG Chi-restraints excluded: chain j residue 373 GLU Chi-restraints excluded: chain v residue 34 THR Chi-restraints excluded: chain v residue 72 ILE Chi-restraints excluded: chain v residue 251 ASN Chi-restraints excluded: chain v residue 266 LEU Chi-restraints excluded: chain v residue 302 VAL Chi-restraints excluded: chain v residue 311 VAL Chi-restraints excluded: chain v residue 360 THR Chi-restraints excluded: chain v residue 380 THR Chi-restraints excluded: chain v residue 382 VAL Chi-restraints excluded: chain W residue 9 VAL Chi-restraints excluded: chain W residue 21 LEU Chi-restraints excluded: chain W residue 72 ILE Chi-restraints excluded: chain W residue 109 THR Chi-restraints excluded: chain W residue 187 VAL Chi-restraints excluded: chain W residue 244 THR Chi-restraints excluded: chain W residue 324 ASP Chi-restraints excluded: chain W residue 335 GLU Chi-restraints excluded: chain W residue 341 ASP Chi-restraints excluded: chain W residue 353 VAL Chi-restraints excluded: chain W residue 360 THR Chi-restraints excluded: chain W residue 372 VAL Chi-restraints excluded: chain W residue 376 ASP Chi-restraints excluded: chain k residue 40 SER Chi-restraints excluded: chain k residue 72 ILE Chi-restraints excluded: chain k residue 146 LEU Chi-restraints excluded: chain k residue 157 ASP Chi-restraints excluded: chain k residue 161 SER Chi-restraints excluded: chain k residue 175 SER Chi-restraints excluded: chain k residue 176 LYS Chi-restraints excluded: chain k residue 258 ILE Chi-restraints excluded: chain k residue 281 VAL Chi-restraints excluded: chain k residue 306 ILE Chi-restraints excluded: chain k residue 315 THR Chi-restraints excluded: chain k residue 360 THR Chi-restraints excluded: chain k residue 362 VAL Chi-restraints excluded: chain k residue 372 VAL Chi-restraints excluded: chain k residue 373 GLU Chi-restraints excluded: chain w residue 72 ILE Chi-restraints excluded: chain w residue 109 THR Chi-restraints excluded: chain w residue 136 GLN Chi-restraints excluded: chain w residue 251 ASN Chi-restraints excluded: chain w residue 302 VAL Chi-restraints excluded: chain w residue 311 VAL Chi-restraints excluded: chain w residue 321 PHE Chi-restraints excluded: chain w residue 327 ASN Chi-restraints excluded: chain w residue 360 THR Chi-restraints excluded: chain w residue 362 VAL Chi-restraints excluded: chain w residue 380 THR Chi-restraints excluded: chain w residue 382 VAL Chi-restraints excluded: chain X residue 21 LEU Chi-restraints excluded: chain X residue 72 ILE Chi-restraints excluded: chain X residue 83 VAL Chi-restraints excluded: chain X residue 109 THR Chi-restraints excluded: chain X residue 243 GLU Chi-restraints excluded: chain X residue 244 THR Chi-restraints excluded: chain X residue 264 TYR Chi-restraints excluded: chain X residue 287 MET Chi-restraints excluded: chain X residue 360 THR Chi-restraints excluded: chain X residue 372 VAL Chi-restraints excluded: chain l residue 72 ILE Chi-restraints excluded: chain l residue 83 VAL Chi-restraints excluded: chain l residue 92 GLU Chi-restraints excluded: chain l residue 187 VAL Chi-restraints excluded: chain l residue 230 THR Chi-restraints excluded: chain l residue 302 VAL Chi-restraints excluded: chain l residue 360 THR Chi-restraints excluded: chain l residue 362 VAL Chi-restraints excluded: chain l residue 371 ARG Chi-restraints excluded: chain l residue 372 VAL Chi-restraints excluded: chain x residue 72 ILE Chi-restraints excluded: chain x residue 136 GLN Chi-restraints excluded: chain x residue 180 MET Chi-restraints excluded: chain x residue 251 ASN Chi-restraints excluded: chain x residue 302 VAL Chi-restraints excluded: chain x residue 360 THR Chi-restraints excluded: chain x residue 380 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1392 random chunks: chunk 1298 optimal weight: 9.9990 chunk 151 optimal weight: 20.0000 chunk 767 optimal weight: 7.9990 chunk 983 optimal weight: 3.9990 chunk 762 optimal weight: 4.9990 chunk 1133 optimal weight: 3.9990 chunk 752 optimal weight: 9.9990 chunk 1341 optimal weight: 10.0000 chunk 839 optimal weight: 8.9990 chunk 817 optimal weight: 9.9990 chunk 619 optimal weight: 0.8980 overall best weight: 4.3788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 369 ASN ** K 367 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 327 ASN ** N 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 158 GLN ** P 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 94 GLN ** D 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 79 GLN S 133 HIS a 154 ASN ** 0 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 9 ASN ** m 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 71 ASN ** r 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 11 ASN g 137 GLN g 223 ASN s 298 HIS T 77 GLN h 172 ASN h 186 GLN h 347 GLN ** t 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 133 HIS ** j 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 333 ASN ** v 347 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 350 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 77 GLN ** k 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 186 GLN k 347 GLN ** w 350 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 269 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 124 GLN Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8117 moved from start: 0.3716 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.057 109674 Z= 0.310 Angle : 0.660 11.604 149184 Z= 0.340 Chirality : 0.047 0.207 16854 Planarity : 0.004 0.057 19680 Dihedral : 5.990 74.967 15327 Min Nonbonded Distance : 2.099 Molprobity Statistics. All-atom Clashscore : 12.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 10.38 % Favored : 89.62 % Rotamer: Outliers : 4.80 % Allowed : 16.92 % Favored : 78.28 % 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: -2.97 (0.07), residues: 14124 helix: -1.04 (0.08), residues: 3576 sheet: -2.30 (0.10), residues: 2712 loop : -2.33 (0.07), residues: 7836 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP W 378 HIS 0.008 0.001 HIS u 298 PHE 0.032 0.002 PHE j 321 TYR 0.023 0.001 TYR 5 38 ARG 0.008 0.001 ARG 1 67 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28248 Ramachandran restraints generated. 14124 Oldfield, 0 Emsley, 14124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28248 Ramachandran restraints generated. 14124 Oldfield, 0 Emsley, 14124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2658 residues out of total 11064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 531 poor density : 2127 time to evaluate : 8.569 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: G 143 MET cc_start: 0.8442 (ttm) cc_final: 0.8199 (ttm) REVERT: G 306 ILE cc_start: 0.8333 (mm) cc_final: 0.7958 (mm) REVERT: M 108 LYS cc_start: 0.8755 (ptmt) cc_final: 0.8234 (ptmm) REVERT: M 150 VAL cc_start: 0.8801 (OUTLIER) cc_final: 0.8529 (t) REVERT: H 355 TRP cc_start: 0.7700 (m100) cc_final: 0.7341 (m100) REVERT: I 137 GLN cc_start: 0.8225 (OUTLIER) cc_final: 0.7569 (tt0) REVERT: I 306 ILE cc_start: 0.8306 (mm) cc_final: 0.7982 (mm) REVERT: I 356 ASN cc_start: 0.8750 (m110) cc_final: 0.8449 (m110) REVERT: J 136 GLN cc_start: 0.7192 (mp10) cc_final: 0.6964 (mp10) REVERT: J 306 ILE cc_start: 0.8347 (mm) cc_final: 0.7994 (mm) REVERT: K 352 LYS cc_start: 0.6945 (mttp) cc_final: 0.6705 (mmtt) REVERT: L 53 LYS cc_start: 0.7979 (pttm) cc_final: 0.7680 (ptmm) REVERT: L 192 THR cc_start: 0.7284 (t) cc_final: 0.6815 (m) REVERT: L 270 ARG cc_start: 0.8869 (OUTLIER) cc_final: 0.7683 (mmm160) REVERT: N 103 LEU cc_start: 0.8253 (OUTLIER) cc_final: 0.7912 (pp) REVERT: O 43 MET cc_start: 0.8486 (OUTLIER) cc_final: 0.8039 (ptm) REVERT: P 43 MET cc_start: 0.8355 (ptp) cc_final: 0.8147 (ptp) REVERT: P 108 LYS cc_start: 0.8654 (ptmm) cc_final: 0.8270 (ptmm) REVERT: Q 103 LEU cc_start: 0.8118 (OUTLIER) cc_final: 0.7786 (pp) REVERT: Q 139 ARG cc_start: 0.7248 (ptp90) cc_final: 0.6780 (ptt-90) REVERT: B 92 ARG cc_start: 0.8300 (OUTLIER) cc_final: 0.6307 (ptp-170) REVERT: C 28 LEU cc_start: 0.6951 (OUTLIER) cc_final: 0.6553 (mt) REVERT: C 54 ASP cc_start: 0.8182 (t0) cc_final: 0.7931 (t0) REVERT: E 28 LEU cc_start: 0.7278 (tt) cc_final: 0.6622 (mt) REVERT: E 92 ARG cc_start: 0.7968 (OUTLIER) cc_final: 0.5984 (ptp-170) REVERT: E 95 THR cc_start: 0.9332 (p) cc_final: 0.9030 (t) REVERT: F 63 LEU cc_start: 0.8661 (pt) cc_final: 0.8457 (pt) REVERT: S 50 THR cc_start: 0.7085 (m) cc_final: 0.6542 (t) REVERT: S 73 TYR cc_start: 0.8858 (m-80) cc_final: 0.7985 (m-80) REVERT: S 75 ARG cc_start: 0.7931 (tpt90) cc_final: 0.7480 (tpt90) REVERT: S 171 LYS cc_start: 0.8361 (mmtt) cc_final: 0.7643 (ttpt) REVERT: S 270 ARG cc_start: 0.8670 (ttm-80) cc_final: 0.8417 (ttm-80) REVERT: S 281 VAL cc_start: 0.9048 (m) cc_final: 0.8622 (p) REVERT: 0 63 ASN cc_start: 0.8742 (p0) cc_final: 0.8466 (p0) REVERT: m 153 ILE cc_start: 0.9354 (mm) cc_final: 0.9076 (mm) REVERT: n 120 LYS cc_start: 0.8162 (mttm) cc_final: 0.7909 (mttm) REVERT: n 139 ARG cc_start: 0.8243 (mtp180) cc_final: 0.7763 (mtp85) REVERT: n 153 ILE cc_start: 0.9419 (mm) cc_final: 0.9083 (mt) REVERT: o 67 ARG cc_start: 0.8993 (ptm160) cc_final: 0.8714 (ptm160) REVERT: o 166 LEU cc_start: 0.8720 (OUTLIER) cc_final: 0.8476 (mp) REVERT: p 139 ARG cc_start: 0.8314 (mtp180) cc_final: 0.7652 (mtp85) REVERT: p 153 ILE cc_start: 0.9310 (mm) cc_final: 0.9028 (mm) REVERT: p 166 LEU cc_start: 0.8766 (OUTLIER) cc_final: 0.8439 (mp) REVERT: 3 63 ASN cc_start: 0.8669 (p0) cc_final: 0.8419 (p0) REVERT: q 71 ASN cc_start: 0.8576 (m110) cc_final: 0.8212 (m-40) REVERT: q 139 ARG cc_start: 0.8261 (mtp180) cc_final: 0.7702 (mtp85) REVERT: r 67 ARG cc_start: 0.8957 (ptm160) cc_final: 0.8571 (ttp-110) REVERT: g 99 ILE cc_start: 0.9230 (OUTLIER) cc_final: 0.8847 (pt) REVERT: g 312 LYS cc_start: 0.8438 (tppt) cc_final: 0.8131 (tppp) REVERT: g 371 ARG cc_start: 0.8968 (OUTLIER) cc_final: 0.7923 (ptm-80) REVERT: s 61 ILE cc_start: 0.8299 (tp) cc_final: 0.7923 (tt) REVERT: s 73 TYR cc_start: 0.9057 (m-10) cc_final: 0.8691 (m-80) REVERT: s 85 VAL cc_start: 0.8908 (OUTLIER) cc_final: 0.8660 (m) REVERT: s 327 ASN cc_start: 0.8457 (t0) cc_final: 0.8229 (t0) REVERT: T 66 TYR cc_start: 0.8637 (t80) cc_final: 0.8410 (t80) REVERT: T 73 TYR cc_start: 0.8886 (m-80) cc_final: 0.8672 (m-80) REVERT: T 75 ARG cc_start: 0.7838 (tpt170) cc_final: 0.7536 (tpt90) REVERT: T 129 VAL cc_start: 0.9263 (OUTLIER) cc_final: 0.8984 (m) REVERT: T 137 GLN cc_start: 0.8597 (tp40) cc_final: 0.8008 (tp40) REVERT: T 281 VAL cc_start: 0.9266 (m) cc_final: 0.8885 (p) REVERT: h 99 ILE cc_start: 0.9235 (OUTLIER) cc_final: 0.8401 (pt) REVERT: h 112 GLN cc_start: 0.8497 (mp10) cc_final: 0.8138 (mp10) REVERT: h 350 GLN cc_start: 0.7341 (OUTLIER) cc_final: 0.7088 (pt0) REVERT: t 85 VAL cc_start: 0.8910 (OUTLIER) cc_final: 0.8679 (m) REVERT: U 281 VAL cc_start: 0.9114 (m) cc_final: 0.8813 (p) REVERT: i 99 ILE cc_start: 0.9197 (OUTLIER) cc_final: 0.8925 (pt) REVERT: i 143 MET cc_start: 0.8625 (mtm) cc_final: 0.8363 (mtm) REVERT: i 350 GLN cc_start: 0.7426 (OUTLIER) cc_final: 0.7135 (pt0) REVERT: i 371 ARG cc_start: 0.8978 (OUTLIER) cc_final: 0.7997 (ptm-80) REVERT: V 50 THR cc_start: 0.7003 (m) cc_final: 0.6492 (t) REVERT: V 73 TYR cc_start: 0.8848 (m-80) cc_final: 0.8053 (m-80) REVERT: V 75 ARG cc_start: 0.7589 (tpt170) cc_final: 0.7284 (tpt90) REVERT: V 171 LYS cc_start: 0.8377 (mmtt) cc_final: 0.7597 (ttpt) REVERT: V 270 ARG cc_start: 0.8735 (ttm-80) cc_final: 0.8376 (ttm-80) REVERT: V 281 VAL cc_start: 0.9045 (m) cc_final: 0.8651 (p) REVERT: j 99 ILE cc_start: 0.9225 (OUTLIER) cc_final: 0.8884 (pt) REVERT: j 371 ARG cc_start: 0.8974 (OUTLIER) cc_final: 0.7936 (ptm-80) REVERT: v 61 ILE cc_start: 0.8244 (tp) cc_final: 0.7938 (tt) REVERT: v 85 VAL cc_start: 0.8951 (OUTLIER) cc_final: 0.8692 (m) REVERT: v 176 LYS cc_start: 0.7465 (ptmm) cc_final: 0.7203 (pttp) REVERT: v 347 GLN cc_start: 0.8181 (mm110) cc_final: 0.7962 (mm-40) REVERT: W 9 VAL cc_start: 0.8984 (OUTLIER) cc_final: 0.8414 (m) REVERT: W 171 LYS cc_start: 0.8349 (mmpt) cc_final: 0.7708 (ttpt) REVERT: W 281 VAL cc_start: 0.9170 (m) cc_final: 0.8794 (p) REVERT: W 291 MET cc_start: 0.7907 (mmm) cc_final: 0.7616 (mmm) REVERT: W 318 LEU cc_start: 0.8872 (mm) cc_final: 0.8665 (mp) REVERT: k 112 GLN cc_start: 0.8520 (mp10) cc_final: 0.8075 (mp10) REVERT: k 312 LYS cc_start: 0.8704 (tppp) cc_final: 0.8277 (tppp) REVERT: X 269 ASN cc_start: 0.8522 (t0) cc_final: 0.8239 (t0) REVERT: X 281 VAL cc_start: 0.9213 (m) cc_final: 0.8800 (p) outliers start: 531 outliers final: 406 residues processed: 2459 average time/residue: 0.8866 time to fit residues: 3805.0740 Evaluate side-chains 2469 residues out of total 11064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 431 poor density : 2038 time to evaluate : 8.514 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 VAL Chi-restraints excluded: chain A residue 52 GLU Chi-restraints excluded: chain A residue 65 ARG Chi-restraints excluded: chain A residue 77 ASP Chi-restraints excluded: chain A residue 92 ARG Chi-restraints excluded: chain A residue 95 THR Chi-restraints excluded: chain A residue 122 VAL Chi-restraints excluded: chain G residue 32 VAL Chi-restraints excluded: chain G residue 79 VAL Chi-restraints excluded: chain G residue 80 ILE Chi-restraints excluded: chain G residue 81 VAL Chi-restraints excluded: chain G residue 239 LEU Chi-restraints excluded: chain G residue 264 TYR Chi-restraints excluded: chain G residue 334 PHE Chi-restraints excluded: chain G residue 348 LEU Chi-restraints excluded: chain M residue 3 ILE Chi-restraints excluded: chain M residue 17 VAL Chi-restraints excluded: chain M residue 102 THR Chi-restraints excluded: chain M residue 106 LEU Chi-restraints excluded: chain M residue 127 VAL Chi-restraints excluded: chain M residue 150 VAL Chi-restraints excluded: chain H residue 79 VAL Chi-restraints excluded: chain H residue 80 ILE Chi-restraints excluded: chain H residue 239 LEU Chi-restraints excluded: chain H residue 334 PHE Chi-restraints excluded: chain H residue 337 TYR Chi-restraints excluded: chain I residue 18 THR Chi-restraints excluded: chain I residue 79 VAL Chi-restraints excluded: chain I residue 80 ILE Chi-restraints excluded: chain I residue 137 GLN Chi-restraints excluded: chain I residue 141 THR Chi-restraints excluded: chain I residue 180 MET Chi-restraints excluded: chain I residue 211 THR Chi-restraints excluded: chain I residue 236 VAL Chi-restraints excluded: chain I residue 334 PHE Chi-restraints excluded: chain I residue 372 VAL Chi-restraints excluded: chain J residue 32 VAL Chi-restraints excluded: chain J residue 79 VAL Chi-restraints excluded: chain J residue 80 ILE Chi-restraints excluded: chain J residue 81 VAL Chi-restraints excluded: chain J residue 126 ARG Chi-restraints excluded: chain J residue 141 THR Chi-restraints excluded: chain J residue 211 THR Chi-restraints excluded: chain J residue 236 VAL Chi-restraints excluded: chain J residue 264 TYR Chi-restraints excluded: chain J residue 334 PHE Chi-restraints excluded: chain K residue 7 VAL Chi-restraints excluded: chain K residue 18 THR Chi-restraints excluded: chain K residue 79 VAL Chi-restraints excluded: chain K residue 80 ILE Chi-restraints excluded: chain K residue 236 VAL Chi-restraints excluded: chain K residue 311 VAL Chi-restraints excluded: chain K residue 334 PHE Chi-restraints excluded: chain K residue 348 LEU Chi-restraints excluded: chain L residue 18 THR Chi-restraints excluded: chain L residue 79 VAL Chi-restraints excluded: chain L residue 80 ILE Chi-restraints excluded: chain L residue 211 THR Chi-restraints excluded: chain L residue 236 VAL Chi-restraints excluded: chain L residue 270 ARG Chi-restraints excluded: chain L residue 334 PHE Chi-restraints excluded: chain L residue 337 TYR Chi-restraints excluded: chain L residue 372 VAL Chi-restraints excluded: chain N residue 3 ILE Chi-restraints excluded: chain N residue 17 VAL Chi-restraints excluded: chain N residue 102 THR Chi-restraints excluded: chain N residue 103 LEU Chi-restraints excluded: chain N residue 106 LEU Chi-restraints excluded: chain N residue 107 LEU Chi-restraints excluded: chain N residue 127 VAL Chi-restraints excluded: chain O residue 17 VAL Chi-restraints excluded: chain O residue 43 MET Chi-restraints excluded: chain O residue 102 THR Chi-restraints excluded: chain O residue 106 LEU Chi-restraints excluded: chain O residue 127 VAL Chi-restraints excluded: chain P residue 3 ILE Chi-restraints excluded: chain P residue 17 VAL Chi-restraints excluded: chain P residue 35 THR Chi-restraints excluded: chain P residue 102 THR Chi-restraints excluded: chain P residue 106 LEU Chi-restraints excluded: chain P residue 127 VAL Chi-restraints excluded: chain Q residue 3 ILE Chi-restraints excluded: chain Q residue 17 VAL Chi-restraints excluded: chain Q residue 102 THR Chi-restraints excluded: chain Q residue 103 LEU Chi-restraints excluded: chain Q residue 106 LEU Chi-restraints excluded: chain Q residue 127 VAL Chi-restraints excluded: chain R residue 17 VAL Chi-restraints excluded: chain R residue 102 THR Chi-restraints excluded: chain R residue 106 LEU Chi-restraints excluded: chain R residue 127 VAL Chi-restraints excluded: chain B residue 52 GLU Chi-restraints excluded: chain B residue 77 ASP Chi-restraints excluded: chain B residue 92 ARG Chi-restraints excluded: chain B residue 117 LEU Chi-restraints excluded: chain C residue 28 LEU Chi-restraints excluded: chain C residue 43 SER Chi-restraints excluded: chain C residue 49 LEU Chi-restraints excluded: chain C residue 77 ASP Chi-restraints excluded: chain C residue 92 ARG Chi-restraints excluded: chain C residue 117 LEU Chi-restraints excluded: chain D residue 18 VAL Chi-restraints excluded: chain D residue 49 LEU Chi-restraints excluded: chain D residue 52 GLU Chi-restraints excluded: chain D residue 77 ASP Chi-restraints excluded: chain D residue 92 ARG Chi-restraints excluded: chain D residue 117 LEU Chi-restraints excluded: chain D residue 122 VAL Chi-restraints excluded: chain D residue 126 GLU Chi-restraints excluded: chain E residue 43 SER Chi-restraints excluded: chain E residue 52 GLU Chi-restraints excluded: chain E residue 77 ASP Chi-restraints excluded: chain E residue 92 ARG Chi-restraints excluded: chain E residue 117 LEU Chi-restraints excluded: chain F residue 52 GLU Chi-restraints excluded: chain F residue 77 ASP Chi-restraints excluded: chain F residue 92 ARG Chi-restraints excluded: chain F residue 117 LEU Chi-restraints excluded: chain F residue 142 ASP Chi-restraints excluded: chain S residue 9 VAL Chi-restraints excluded: chain S residue 21 LEU Chi-restraints excluded: chain S residue 72 ILE Chi-restraints excluded: chain S residue 176 LYS Chi-restraints excluded: chain S residue 187 VAL Chi-restraints excluded: chain S residue 244 THR Chi-restraints excluded: chain S residue 264 TYR Chi-restraints excluded: chain S residue 341 ASP Chi-restraints excluded: chain S residue 360 THR Chi-restraints excluded: chain S residue 372 VAL Chi-restraints excluded: chain S residue 376 ASP Chi-restraints excluded: chain a residue 8 THR Chi-restraints excluded: chain a residue 50 ASP Chi-restraints excluded: chain a residue 59 LYS Chi-restraints excluded: chain a residue 147 VAL Chi-restraints excluded: chain a residue 154 ASN Chi-restraints excluded: chain 0 residue 35 THR Chi-restraints excluded: chain 0 residue 49 ILE Chi-restraints excluded: chain 0 residue 88 SER Chi-restraints excluded: chain 0 residue 129 VAL Chi-restraints excluded: chain 0 residue 159 LEU Chi-restraints excluded: chain e residue 50 ASP Chi-restraints excluded: chain e residue 84 VAL Chi-restraints excluded: chain e residue 147 VAL Chi-restraints excluded: chain d residue 8 THR Chi-restraints excluded: chain d residue 50 ASP Chi-restraints excluded: chain d residue 56 MET Chi-restraints excluded: chain d residue 114 ASP Chi-restraints excluded: chain d residue 147 VAL Chi-restraints excluded: chain m residue 51 MET Chi-restraints excluded: chain m residue 56 MET Chi-restraints excluded: chain m residue 63 ASN Chi-restraints excluded: chain m residue 84 VAL Chi-restraints excluded: chain m residue 127 VAL Chi-restraints excluded: chain m residue 141 VAL Chi-restraints excluded: chain m residue 147 VAL Chi-restraints excluded: chain b residue 8 THR Chi-restraints excluded: chain b residue 50 ASP Chi-restraints excluded: chain b residue 56 MET Chi-restraints excluded: chain b residue 84 VAL Chi-restraints excluded: chain b residue 147 VAL Chi-restraints excluded: chain n residue 50 ASP Chi-restraints excluded: chain n residue 57 GLU Chi-restraints excluded: chain n residue 63 ASN Chi-restraints excluded: chain n residue 68 GLU Chi-restraints excluded: chain n residue 84 VAL Chi-restraints excluded: chain n residue 127 VAL Chi-restraints excluded: chain 1 residue 18 SER Chi-restraints excluded: chain 1 residue 35 THR Chi-restraints excluded: chain 1 residue 106 LEU Chi-restraints excluded: chain 1 residue 129 VAL Chi-restraints excluded: chain c residue 8 THR Chi-restraints excluded: chain c residue 10 THR Chi-restraints excluded: chain c residue 25 SER Chi-restraints excluded: chain c residue 50 ASP Chi-restraints excluded: chain c residue 114 ASP Chi-restraints excluded: chain c residue 147 VAL Chi-restraints excluded: chain o residue 18 SER Chi-restraints excluded: chain o residue 50 ASP Chi-restraints excluded: chain o residue 63 ASN Chi-restraints excluded: chain o residue 68 GLU Chi-restraints excluded: chain o residue 84 VAL Chi-restraints excluded: chain o residue 147 VAL Chi-restraints excluded: chain o residue 166 LEU Chi-restraints excluded: chain 2 residue 35 THR Chi-restraints excluded: chain 2 residue 49 ILE Chi-restraints excluded: chain 2 residue 75 LEU Chi-restraints excluded: chain 2 residue 129 VAL Chi-restraints excluded: chain p residue 63 ASN Chi-restraints excluded: chain p residue 84 VAL Chi-restraints excluded: chain p residue 127 VAL Chi-restraints excluded: chain p residue 147 VAL Chi-restraints excluded: chain p residue 166 LEU Chi-restraints excluded: chain 3 residue 3 ILE Chi-restraints excluded: chain 3 residue 35 THR Chi-restraints excluded: chain 3 residue 43 MET Chi-restraints excluded: chain 3 residue 56 MET Chi-restraints excluded: chain 3 residue 71 ASN Chi-restraints excluded: chain 3 residue 88 SER Chi-restraints excluded: chain 3 residue 129 VAL Chi-restraints excluded: chain q residue 18 SER Chi-restraints excluded: chain q residue 50 ASP Chi-restraints excluded: chain q residue 54 GLU Chi-restraints excluded: chain q residue 63 ASN Chi-restraints excluded: chain q residue 84 VAL Chi-restraints excluded: chain q residue 127 VAL Chi-restraints excluded: chain q residue 147 VAL Chi-restraints excluded: chain 4 residue 6 THR Chi-restraints excluded: chain 4 residue 35 THR Chi-restraints excluded: chain 4 residue 129 VAL Chi-restraints excluded: chain f residue 25 SER Chi-restraints excluded: chain f residue 50 ASP Chi-restraints excluded: chain f residue 114 ASP Chi-restraints excluded: chain f residue 147 VAL Chi-restraints excluded: chain r residue 50 ASP Chi-restraints excluded: chain r residue 54 GLU Chi-restraints excluded: chain r residue 63 ASN Chi-restraints excluded: chain r residue 68 GLU Chi-restraints excluded: chain r residue 147 VAL Chi-restraints excluded: chain r residue 156 VAL Chi-restraints excluded: chain 5 residue 35 THR Chi-restraints excluded: chain 5 residue 122 GLU Chi-restraints excluded: chain 5 residue 129 VAL Chi-restraints excluded: chain g residue 18 THR Chi-restraints excluded: chain g residue 25 SER Chi-restraints excluded: chain g residue 72 ILE Chi-restraints excluded: chain g residue 85 VAL Chi-restraints excluded: chain g residue 92 GLU Chi-restraints excluded: chain g residue 99 ILE Chi-restraints excluded: chain g residue 157 ASP Chi-restraints excluded: chain g residue 176 LYS Chi-restraints excluded: chain g residue 230 THR Chi-restraints excluded: chain g residue 257 THR Chi-restraints excluded: chain g residue 294 ILE Chi-restraints excluded: chain g residue 302 VAL Chi-restraints excluded: chain g residue 360 THR Chi-restraints excluded: chain g residue 371 ARG Chi-restraints excluded: chain s residue 9 VAL Chi-restraints excluded: chain s residue 34 THR Chi-restraints excluded: chain s residue 72 ILE Chi-restraints excluded: chain s residue 85 VAL Chi-restraints excluded: chain s residue 251 ASN Chi-restraints excluded: chain s residue 302 VAL Chi-restraints excluded: chain s residue 309 THR Chi-restraints excluded: chain s residue 360 THR Chi-restraints excluded: chain s residue 380 THR Chi-restraints excluded: chain T residue 21 LEU Chi-restraints excluded: chain T residue 24 SER Chi-restraints excluded: chain T residue 72 ILE Chi-restraints excluded: chain T residue 109 THR Chi-restraints excluded: chain T residue 129 VAL Chi-restraints excluded: chain T residue 187 VAL Chi-restraints excluded: chain T residue 243 GLU Chi-restraints excluded: chain T residue 244 THR Chi-restraints excluded: chain T residue 335 GLU Chi-restraints excluded: chain T residue 341 ASP Chi-restraints excluded: chain T residue 360 THR Chi-restraints excluded: chain T residue 372 VAL Chi-restraints excluded: chain T residue 375 THR Chi-restraints excluded: chain T residue 376 ASP Chi-restraints excluded: chain h residue 40 SER Chi-restraints excluded: chain h residue 61 ILE Chi-restraints excluded: chain h residue 72 ILE Chi-restraints excluded: chain h residue 99 ILE Chi-restraints excluded: chain h residue 146 LEU Chi-restraints excluded: chain h residue 157 ASP Chi-restraints excluded: chain h residue 161 SER Chi-restraints excluded: chain h residue 175 SER Chi-restraints excluded: chain h residue 176 LYS Chi-restraints excluded: chain h residue 258 ILE Chi-restraints excluded: chain h residue 350 GLN Chi-restraints excluded: chain h residue 360 THR Chi-restraints excluded: chain h residue 373 GLU Chi-restraints excluded: chain h residue 375 THR Chi-restraints excluded: chain t residue 9 VAL Chi-restraints excluded: chain t residue 34 THR Chi-restraints excluded: chain t residue 72 ILE Chi-restraints excluded: chain t residue 79 VAL Chi-restraints excluded: chain t residue 85 VAL Chi-restraints excluded: chain t residue 109 THR Chi-restraints excluded: chain t residue 185 VAL Chi-restraints excluded: chain t residue 251 ASN Chi-restraints excluded: chain t residue 302 VAL Chi-restraints excluded: chain t residue 307 THR Chi-restraints excluded: chain t residue 309 THR Chi-restraints excluded: chain t residue 321 PHE Chi-restraints excluded: chain t residue 327 ASN Chi-restraints excluded: chain t residue 362 VAL Chi-restraints excluded: chain t residue 380 THR Chi-restraints excluded: chain t residue 382 VAL Chi-restraints excluded: chain U residue 21 LEU Chi-restraints excluded: chain U residue 72 ILE Chi-restraints excluded: chain U residue 109 THR Chi-restraints excluded: chain U residue 243 GLU Chi-restraints excluded: chain U residue 244 THR Chi-restraints excluded: chain U residue 264 TYR Chi-restraints excluded: chain U residue 302 VAL Chi-restraints excluded: chain U residue 341 ASP Chi-restraints excluded: chain U residue 360 THR Chi-restraints excluded: chain U residue 372 VAL Chi-restraints excluded: chain U residue 376 ASP Chi-restraints excluded: chain i residue 18 THR Chi-restraints excluded: chain i residue 72 ILE Chi-restraints excluded: chain i residue 83 VAL Chi-restraints excluded: chain i residue 92 GLU Chi-restraints excluded: chain i residue 99 ILE Chi-restraints excluded: chain i residue 157 ASP Chi-restraints excluded: chain i residue 161 SER Chi-restraints excluded: chain i residue 175 SER Chi-restraints excluded: chain i residue 187 VAL Chi-restraints excluded: chain i residue 230 THR Chi-restraints excluded: chain i residue 302 VAL Chi-restraints excluded: chain i residue 350 GLN Chi-restraints excluded: chain i residue 360 THR Chi-restraints excluded: chain i residue 371 ARG Chi-restraints excluded: chain i residue 372 VAL Chi-restraints excluded: chain u residue 34 THR Chi-restraints excluded: chain u residue 72 ILE Chi-restraints excluded: chain u residue 181 VAL Chi-restraints excluded: chain u residue 232 THR Chi-restraints excluded: chain u residue 251 ASN Chi-restraints excluded: chain u residue 265 ARG Chi-restraints excluded: chain u residue 302 VAL Chi-restraints excluded: chain u residue 327 ASN Chi-restraints excluded: chain u residue 360 THR Chi-restraints excluded: chain u residue 362 VAL Chi-restraints excluded: chain u residue 380 THR Chi-restraints excluded: chain V residue 9 VAL Chi-restraints excluded: chain V residue 21 LEU Chi-restraints excluded: chain V residue 72 ILE Chi-restraints excluded: chain V residue 187 VAL Chi-restraints excluded: chain V residue 244 THR Chi-restraints excluded: chain V residue 360 THR Chi-restraints excluded: chain V residue 372 VAL Chi-restraints excluded: chain V residue 376 ASP Chi-restraints excluded: chain j residue 72 ILE Chi-restraints excluded: chain j residue 99 ILE Chi-restraints excluded: chain j residue 157 ASP Chi-restraints excluded: chain j residue 176 LYS Chi-restraints excluded: chain j residue 220 SER Chi-restraints excluded: chain j residue 257 THR Chi-restraints excluded: chain j residue 302 VAL Chi-restraints excluded: chain j residue 360 THR Chi-restraints excluded: chain j residue 371 ARG Chi-restraints excluded: chain j residue 373 GLU Chi-restraints excluded: chain v residue 34 THR Chi-restraints excluded: chain v residue 44 ASN Chi-restraints excluded: chain v residue 72 ILE Chi-restraints excluded: chain v residue 85 VAL Chi-restraints excluded: chain v residue 251 ASN Chi-restraints excluded: chain v residue 266 LEU Chi-restraints excluded: chain v residue 302 VAL Chi-restraints excluded: chain v residue 309 THR Chi-restraints excluded: chain v residue 311 VAL Chi-restraints excluded: chain v residue 360 THR Chi-restraints excluded: chain v residue 380 THR Chi-restraints excluded: chain v residue 382 VAL Chi-restraints excluded: chain W residue 9 VAL Chi-restraints excluded: chain W residue 21 LEU Chi-restraints excluded: chain W residue 72 ILE Chi-restraints excluded: chain W residue 109 THR Chi-restraints excluded: chain W residue 187 VAL Chi-restraints excluded: chain W residue 197 ASN Chi-restraints excluded: chain W residue 244 THR Chi-restraints excluded: chain W residue 324 ASP Chi-restraints excluded: chain W residue 335 GLU Chi-restraints excluded: chain W residue 341 ASP Chi-restraints excluded: chain W residue 360 THR Chi-restraints excluded: chain W residue 372 VAL Chi-restraints excluded: chain W residue 376 ASP Chi-restraints excluded: chain k residue 40 SER Chi-restraints excluded: chain k residue 61 ILE Chi-restraints excluded: chain k residue 72 ILE Chi-restraints excluded: chain k residue 146 LEU Chi-restraints excluded: chain k residue 157 ASP Chi-restraints excluded: chain k residue 161 SER Chi-restraints excluded: chain k residue 175 SER Chi-restraints excluded: chain k residue 176 LYS Chi-restraints excluded: chain k residue 220 SER Chi-restraints excluded: chain k residue 258 ILE Chi-restraints excluded: chain k residue 315 THR Chi-restraints excluded: chain k residue 350 GLN Chi-restraints excluded: chain k residue 362 VAL Chi-restraints excluded: chain k residue 373 GLU Chi-restraints excluded: chain k residue 375 THR Chi-restraints excluded: chain w residue 9 VAL Chi-restraints excluded: chain w residue 34 THR Chi-restraints excluded: chain w residue 72 ILE Chi-restraints excluded: chain w residue 79 VAL Chi-restraints excluded: chain w residue 85 VAL Chi-restraints excluded: chain w residue 109 THR Chi-restraints excluded: chain w residue 185 VAL Chi-restraints excluded: chain w residue 251 ASN Chi-restraints excluded: chain w residue 302 VAL Chi-restraints excluded: chain w residue 309 THR Chi-restraints excluded: chain w residue 311 VAL Chi-restraints excluded: chain w residue 321 PHE Chi-restraints excluded: chain w residue 327 ASN Chi-restraints excluded: chain w residue 362 VAL Chi-restraints excluded: chain w residue 380 THR Chi-restraints excluded: chain w residue 382 VAL Chi-restraints excluded: chain X residue 21 LEU Chi-restraints excluded: chain X residue 24 SER Chi-restraints excluded: chain X residue 72 ILE Chi-restraints excluded: chain X residue 83 VAL Chi-restraints excluded: chain X residue 109 THR Chi-restraints excluded: chain X residue 243 GLU Chi-restraints excluded: chain X residue 244 THR Chi-restraints excluded: chain X residue 264 TYR Chi-restraints excluded: chain X residue 287 MET Chi-restraints excluded: chain X residue 360 THR Chi-restraints excluded: chain X residue 372 VAL Chi-restraints excluded: chain l residue 72 ILE Chi-restraints excluded: chain l residue 83 VAL Chi-restraints excluded: chain l residue 92 GLU Chi-restraints excluded: chain l residue 161 SER Chi-restraints excluded: chain l residue 187 VAL Chi-restraints excluded: chain l residue 220 SER Chi-restraints excluded: chain l residue 302 VAL Chi-restraints excluded: chain l residue 354 TYR Chi-restraints excluded: chain l residue 360 THR Chi-restraints excluded: chain l residue 362 VAL Chi-restraints excluded: chain l residue 371 ARG Chi-restraints excluded: chain l residue 372 VAL Chi-restraints excluded: chain x residue 72 ILE Chi-restraints excluded: chain x residue 136 GLN Chi-restraints excluded: chain x residue 251 ASN Chi-restraints excluded: chain x residue 265 ARG Chi-restraints excluded: chain x residue 302 VAL Chi-restraints excluded: chain x residue 327 ASN Chi-restraints excluded: chain x residue 360 THR Chi-restraints excluded: chain x residue 380 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1392 random chunks: chunk 830 optimal weight: 2.9990 chunk 535 optimal weight: 0.2980 chunk 801 optimal weight: 9.9990 chunk 404 optimal weight: 5.9990 chunk 263 optimal weight: 9.9990 chunk 259 optimal weight: 2.9990 chunk 852 optimal weight: 10.0000 chunk 914 optimal weight: 2.9990 chunk 663 optimal weight: 0.9980 chunk 125 optimal weight: 2.9990 chunk 1054 optimal weight: 7.9990 overall best weight: 2.0586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 97 ASN ** M 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 74 ASN ** K 367 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 158 GLN ** P 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 158 GLN ** R 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 158 GLN ** B 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 94 GLN ** D 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 79 GLN ** 0 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 154 ASN ** o 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 63 ASN 2 71 ASN ** 3 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 71 ASN ** r 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 298 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 77 GLN T 269 ASN ** t 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 77 GLN j 11 ASN ** j 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 333 ASN W 77 GLN X 77 GLN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8064 moved from start: 0.3854 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.055 109674 Z= 0.198 Angle : 0.617 10.461 149184 Z= 0.316 Chirality : 0.045 0.189 16854 Planarity : 0.004 0.060 19680 Dihedral : 5.731 71.415 15325 Min Nonbonded Distance : 2.121 Molprobity Statistics. All-atom Clashscore : 11.76 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.99 % Favored : 91.01 % Rotamer: Outliers : 3.99 % Allowed : 17.92 % Favored : 78.09 % 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: -2.71 (0.07), residues: 14124 helix: -0.77 (0.09), residues: 3564 sheet: -1.97 (0.10), residues: 2472 loop : -2.29 (0.06), residues: 8088 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.001 TRP k 188 HIS 0.006 0.001 HIS x 298 PHE 0.030 0.001 PHE j 321 TYR 0.024 0.001 TYR 5 38 ARG 0.008 0.000 ARG q 67 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28248 Ramachandran restraints generated. 14124 Oldfield, 0 Emsley, 14124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28248 Ramachandran restraints generated. 14124 Oldfield, 0 Emsley, 14124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2557 residues out of total 11064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 441 poor density : 2116 time to evaluate : 8.525 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 99 SER cc_start: 0.8086 (t) cc_final: 0.7780 (p) REVERT: G 124 GLN cc_start: 0.6850 (pt0) cc_final: 0.6570 (pp30) REVERT: G 143 MET cc_start: 0.8397 (ttm) cc_final: 0.8180 (ttm) REVERT: G 306 ILE cc_start: 0.8310 (mm) cc_final: 0.7928 (mm) REVERT: M 48 SER cc_start: 0.7945 (m) cc_final: 0.7707 (p) REVERT: M 108 LYS cc_start: 0.8702 (ptmt) cc_final: 0.8162 (ptmm) REVERT: M 150 VAL cc_start: 0.8704 (OUTLIER) cc_final: 0.8458 (t) REVERT: H 355 TRP cc_start: 0.7675 (m100) cc_final: 0.7320 (m100) REVERT: I 137 GLN cc_start: 0.8216 (OUTLIER) cc_final: 0.7599 (tt0) REVERT: I 306 ILE cc_start: 0.8273 (mm) cc_final: 0.7938 (mm) REVERT: J 265 ARG cc_start: 0.8042 (mpt-90) cc_final: 0.7790 (mtt-85) REVERT: J 306 ILE cc_start: 0.8339 (mm) cc_final: 0.7971 (mm) REVERT: L 53 LYS cc_start: 0.7958 (pttm) cc_final: 0.7665 (ptmm) REVERT: L 192 THR cc_start: 0.7210 (t) cc_final: 0.6774 (m) REVERT: L 223 ASN cc_start: 0.8239 (t0) cc_final: 0.8016 (t0) REVERT: L 270 ARG cc_start: 0.8826 (OUTLIER) cc_final: 0.7684 (mmm160) REVERT: L 355 TRP cc_start: 0.6573 (m-10) cc_final: 0.6355 (m-10) REVERT: N 103 LEU cc_start: 0.8142 (OUTLIER) cc_final: 0.7803 (pp) REVERT: O 43 MET cc_start: 0.8390 (OUTLIER) cc_final: 0.7907 (ptm) REVERT: O 162 MET cc_start: 0.8263 (tmm) cc_final: 0.8014 (tmm) REVERT: P 48 SER cc_start: 0.7990 (m) cc_final: 0.7763 (p) REVERT: Q 103 LEU cc_start: 0.8002 (OUTLIER) cc_final: 0.7706 (pp) REVERT: Q 139 ARG cc_start: 0.7198 (ptp90) cc_final: 0.6701 (ptt-90) REVERT: R 162 MET cc_start: 0.8265 (tmm) cc_final: 0.7945 (tmm) REVERT: B 92 ARG cc_start: 0.8268 (OUTLIER) cc_final: 0.6302 (ptp-170) REVERT: C 28 LEU cc_start: 0.6814 (OUTLIER) cc_final: 0.6556 (mt) REVERT: C 54 ASP cc_start: 0.8118 (t0) cc_final: 0.7900 (t0) REVERT: E 28 LEU cc_start: 0.7253 (tt) cc_final: 0.6517 (mt) REVERT: E 95 THR cc_start: 0.9272 (p) cc_final: 0.9013 (t) REVERT: F 27 GLN cc_start: 0.7278 (OUTLIER) cc_final: 0.6975 (pt0) REVERT: F 63 LEU cc_start: 0.8617 (pt) cc_final: 0.8386 (pt) REVERT: S 9 VAL cc_start: 0.8787 (OUTLIER) cc_final: 0.8416 (m) REVERT: S 50 THR cc_start: 0.7007 (m) cc_final: 0.6331 (t) REVERT: S 52 LYS cc_start: 0.7965 (mmmm) cc_final: 0.7651 (mmmt) REVERT: S 73 TYR cc_start: 0.8838 (m-80) cc_final: 0.7928 (m-80) REVERT: S 171 LYS cc_start: 0.8340 (mmtt) cc_final: 0.7633 (ttpt) REVERT: S 281 VAL cc_start: 0.9031 (m) cc_final: 0.8653 (p) REVERT: 0 63 ASN cc_start: 0.8688 (p0) cc_final: 0.8400 (p0) REVERT: m 166 LEU cc_start: 0.8816 (OUTLIER) cc_final: 0.8234 (mp) REVERT: n 139 ARG cc_start: 0.8180 (mtp180) cc_final: 0.7705 (mtp85) REVERT: n 153 ILE cc_start: 0.9402 (mm) cc_final: 0.9074 (mt) REVERT: 2 154 ASN cc_start: 0.7901 (t0) cc_final: 0.7543 (m-40) REVERT: p 139 ARG cc_start: 0.8244 (mtp180) cc_final: 0.7698 (mtp85) REVERT: p 153 ILE cc_start: 0.9237 (mm) cc_final: 0.8989 (mm) REVERT: p 166 LEU cc_start: 0.8699 (OUTLIER) cc_final: 0.8366 (mp) REVERT: 3 63 ASN cc_start: 0.8599 (p0) cc_final: 0.8337 (p0) REVERT: q 37 GLN cc_start: 0.7932 (mm-40) cc_final: 0.7688 (mm-40) REVERT: g 99 ILE cc_start: 0.9164 (OUTLIER) cc_final: 0.8610 (pt) REVERT: g 112 GLN cc_start: 0.8470 (mp10) cc_final: 0.8241 (mp10) REVERT: g 312 LYS cc_start: 0.8330 (tppt) cc_final: 0.8072 (tppp) REVERT: g 371 ARG cc_start: 0.8949 (OUTLIER) cc_final: 0.7954 (ptm-80) REVERT: s 85 VAL cc_start: 0.8941 (OUTLIER) cc_final: 0.8720 (m) REVERT: s 327 ASN cc_start: 0.8424 (t0) cc_final: 0.8169 (t0) REVERT: T 66 TYR cc_start: 0.8629 (t80) cc_final: 0.8306 (t80) REVERT: T 73 TYR cc_start: 0.8881 (m-80) cc_final: 0.8661 (m-80) REVERT: T 75 ARG cc_start: 0.7669 (tpt170) cc_final: 0.7398 (tpt90) REVERT: T 129 VAL cc_start: 0.9208 (OUTLIER) cc_final: 0.8951 (m) REVERT: T 137 GLN cc_start: 0.8548 (tp40) cc_final: 0.8007 (tp40) REVERT: T 281 VAL cc_start: 0.9280 (m) cc_final: 0.8924 (p) REVERT: T 291 MET cc_start: 0.7971 (mmm) cc_final: 0.7460 (mmm) REVERT: h 99 ILE cc_start: 0.9162 (OUTLIER) cc_final: 0.8358 (pt) REVERT: h 112 GLN cc_start: 0.8468 (mp10) cc_final: 0.8194 (mp10) REVERT: h 350 GLN cc_start: 0.7363 (OUTLIER) cc_final: 0.7142 (pt0) REVERT: U 281 VAL cc_start: 0.9135 (m) cc_final: 0.8843 (p) REVERT: i 99 ILE cc_start: 0.9160 (OUTLIER) cc_final: 0.8859 (pt) REVERT: i 143 MET cc_start: 0.8589 (mtm) cc_final: 0.8381 (mtm) REVERT: i 350 GLN cc_start: 0.7360 (OUTLIER) cc_final: 0.7081 (pt0) REVERT: u 85 VAL cc_start: 0.9034 (OUTLIER) cc_final: 0.8759 (m) REVERT: V 9 VAL cc_start: 0.8781 (OUTLIER) cc_final: 0.8443 (m) REVERT: V 50 THR cc_start: 0.7042 (m) cc_final: 0.6425 (t) REVERT: V 73 TYR cc_start: 0.8832 (m-80) cc_final: 0.7986 (m-80) REVERT: V 75 ARG cc_start: 0.7498 (tpt170) cc_final: 0.7149 (tpt90) REVERT: V 171 LYS cc_start: 0.8330 (mmtt) cc_final: 0.7543 (ttpt) REVERT: V 270 ARG cc_start: 0.8685 (ttm-80) cc_final: 0.8381 (ttm-80) REVERT: V 281 VAL cc_start: 0.9043 (m) cc_final: 0.8678 (p) REVERT: j 99 ILE cc_start: 0.9225 (OUTLIER) cc_final: 0.8868 (pt) REVERT: j 312 LYS cc_start: 0.8242 (tppt) cc_final: 0.7940 (tppp) REVERT: j 371 ARG cc_start: 0.8921 (OUTLIER) cc_final: 0.7951 (ptm-80) REVERT: v 85 VAL cc_start: 0.8985 (OUTLIER) cc_final: 0.8750 (m) REVERT: v 176 LYS cc_start: 0.7427 (ptmm) cc_final: 0.7175 (pttp) REVERT: v 347 GLN cc_start: 0.8056 (mm110) cc_final: 0.7829 (mm-40) REVERT: W 9 VAL cc_start: 0.8547 (OUTLIER) cc_final: 0.8341 (m) REVERT: W 171 LYS cc_start: 0.8288 (mmpt) cc_final: 0.7613 (ttpt) REVERT: W 270 ARG cc_start: 0.8808 (ttm-80) cc_final: 0.8484 (ttm-80) REVERT: W 281 VAL cc_start: 0.9199 (m) cc_final: 0.8858 (p) REVERT: W 291 MET cc_start: 0.7850 (mmm) cc_final: 0.7475 (mmm) REVERT: W 318 LEU cc_start: 0.8835 (mm) cc_final: 0.8616 (mp) REVERT: k 112 GLN cc_start: 0.8508 (mp10) cc_final: 0.8153 (mp10) REVERT: k 295 LEU cc_start: 0.7599 (mt) cc_final: 0.7101 (mt) REVERT: k 312 LYS cc_start: 0.8654 (tppp) cc_final: 0.8270 (tppp) REVERT: w 61 ILE cc_start: 0.8270 (OUTLIER) cc_final: 0.8042 (tt) REVERT: w 85 VAL cc_start: 0.8910 (OUTLIER) cc_final: 0.8651 (m) REVERT: X 269 ASN cc_start: 0.8488 (t0) cc_final: 0.8202 (t0) REVERT: X 281 VAL cc_start: 0.9232 (m) cc_final: 0.8867 (p) REVERT: l 306 ILE cc_start: 0.8807 (mt) cc_final: 0.8542 (tt) REVERT: l 371 ARG cc_start: 0.8907 (OUTLIER) cc_final: 0.8276 (ptm-80) REVERT: x 287 MET cc_start: 0.8075 (tmm) cc_final: 0.7465 (tmm) outliers start: 441 outliers final: 356 residues processed: 2396 average time/residue: 0.8776 time to fit residues: 3670.5374 Evaluate side-chains 2426 residues out of total 11064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 385 poor density : 2041 time to evaluate : 8.457 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 VAL Chi-restraints excluded: chain A residue 52 GLU Chi-restraints excluded: chain A residue 65 ARG Chi-restraints excluded: chain A residue 77 ASP Chi-restraints excluded: chain A residue 92 ARG Chi-restraints excluded: chain A residue 117 LEU Chi-restraints excluded: chain A residue 122 VAL Chi-restraints excluded: chain G residue 7 VAL Chi-restraints excluded: chain G residue 79 VAL Chi-restraints excluded: chain G residue 80 ILE Chi-restraints excluded: chain G residue 81 VAL Chi-restraints excluded: chain G residue 141 THR Chi-restraints excluded: chain G residue 236 VAL Chi-restraints excluded: chain G residue 239 LEU Chi-restraints excluded: chain G residue 334 PHE Chi-restraints excluded: chain M residue 3 ILE Chi-restraints excluded: chain M residue 17 VAL Chi-restraints excluded: chain M residue 102 THR Chi-restraints excluded: chain M residue 106 LEU Chi-restraints excluded: chain M residue 127 VAL Chi-restraints excluded: chain M residue 150 VAL Chi-restraints excluded: chain H residue 79 VAL Chi-restraints excluded: chain H residue 80 ILE Chi-restraints excluded: chain H residue 239 LEU Chi-restraints excluded: chain H residue 334 PHE Chi-restraints excluded: chain H residue 337 TYR Chi-restraints excluded: chain I residue 18 THR Chi-restraints excluded: chain I residue 79 VAL Chi-restraints excluded: chain I residue 80 ILE Chi-restraints excluded: chain I residue 137 GLN Chi-restraints excluded: chain I residue 264 TYR Chi-restraints excluded: chain I residue 334 PHE Chi-restraints excluded: chain I residue 372 VAL Chi-restraints excluded: chain J residue 79 VAL Chi-restraints excluded: chain J residue 80 ILE Chi-restraints excluded: chain J residue 81 VAL Chi-restraints excluded: chain J residue 236 VAL Chi-restraints excluded: chain J residue 239 LEU Chi-restraints excluded: chain J residue 334 PHE Chi-restraints excluded: chain J residue 348 LEU Chi-restraints excluded: chain K residue 18 THR Chi-restraints excluded: chain K residue 79 VAL Chi-restraints excluded: chain K residue 80 ILE Chi-restraints excluded: chain K residue 334 PHE Chi-restraints excluded: chain L residue 18 THR Chi-restraints excluded: chain L residue 47 VAL Chi-restraints excluded: chain L residue 80 ILE Chi-restraints excluded: chain L residue 236 VAL Chi-restraints excluded: chain L residue 264 TYR Chi-restraints excluded: chain L residue 270 ARG Chi-restraints excluded: chain L residue 334 PHE Chi-restraints excluded: chain L residue 337 TYR Chi-restraints excluded: chain L residue 372 VAL Chi-restraints excluded: chain N residue 3 ILE Chi-restraints excluded: chain N residue 17 VAL Chi-restraints excluded: chain N residue 102 THR Chi-restraints excluded: chain N residue 103 LEU Chi-restraints excluded: chain N residue 106 LEU Chi-restraints excluded: chain N residue 107 LEU Chi-restraints excluded: chain N residue 127 VAL Chi-restraints excluded: chain O residue 17 VAL Chi-restraints excluded: chain O residue 43 MET Chi-restraints excluded: chain O residue 71 ASN Chi-restraints excluded: chain O residue 102 THR Chi-restraints excluded: chain O residue 106 LEU Chi-restraints excluded: chain O residue 127 VAL Chi-restraints excluded: chain P residue 3 ILE Chi-restraints excluded: chain P residue 17 VAL Chi-restraints excluded: chain P residue 102 THR Chi-restraints excluded: chain P residue 106 LEU Chi-restraints excluded: chain P residue 127 VAL Chi-restraints excluded: chain Q residue 3 ILE Chi-restraints excluded: chain Q residue 17 VAL Chi-restraints excluded: chain Q residue 25 SER Chi-restraints excluded: chain Q residue 102 THR Chi-restraints excluded: chain Q residue 103 LEU Chi-restraints excluded: chain Q residue 106 LEU Chi-restraints excluded: chain Q residue 127 VAL Chi-restraints excluded: chain R residue 17 VAL Chi-restraints excluded: chain R residue 102 THR Chi-restraints excluded: chain R residue 106 LEU Chi-restraints excluded: chain R residue 127 VAL Chi-restraints excluded: chain B residue 52 GLU Chi-restraints excluded: chain B residue 77 ASP Chi-restraints excluded: chain B residue 92 ARG Chi-restraints excluded: chain B residue 117 LEU Chi-restraints excluded: chain C residue 28 LEU Chi-restraints excluded: chain C residue 43 SER Chi-restraints excluded: chain C residue 49 LEU Chi-restraints excluded: chain C residue 77 ASP Chi-restraints excluded: chain C residue 117 LEU Chi-restraints excluded: chain C residue 142 ASP Chi-restraints excluded: chain D residue 18 VAL Chi-restraints excluded: chain D residue 77 ASP Chi-restraints excluded: chain D residue 92 ARG Chi-restraints excluded: chain D residue 122 VAL Chi-restraints excluded: chain E residue 43 SER Chi-restraints excluded: chain E residue 77 ASP Chi-restraints excluded: chain E residue 92 ARG Chi-restraints excluded: chain F residue 27 GLN Chi-restraints excluded: chain F residue 49 LEU Chi-restraints excluded: chain F residue 77 ASP Chi-restraints excluded: chain F residue 117 LEU Chi-restraints excluded: chain F residue 142 ASP Chi-restraints excluded: chain S residue 9 VAL Chi-restraints excluded: chain S residue 21 LEU Chi-restraints excluded: chain S residue 72 ILE Chi-restraints excluded: chain S residue 176 LYS Chi-restraints excluded: chain S residue 187 VAL Chi-restraints excluded: chain S residue 264 TYR Chi-restraints excluded: chain S residue 341 ASP Chi-restraints excluded: chain S residue 360 THR Chi-restraints excluded: chain S residue 372 VAL Chi-restraints excluded: chain S residue 376 ASP Chi-restraints excluded: chain a residue 50 ASP Chi-restraints excluded: chain a residue 56 MET Chi-restraints excluded: chain a residue 59 LYS Chi-restraints excluded: chain a residue 114 ASP Chi-restraints excluded: chain 0 residue 35 THR Chi-restraints excluded: chain 0 residue 43 MET Chi-restraints excluded: chain 0 residue 88 SER Chi-restraints excluded: chain e residue 50 ASP Chi-restraints excluded: chain e residue 84 VAL Chi-restraints excluded: chain e residue 147 VAL Chi-restraints excluded: chain d residue 8 THR Chi-restraints excluded: chain d residue 50 ASP Chi-restraints excluded: chain d residue 56 MET Chi-restraints excluded: chain d residue 114 ASP Chi-restraints excluded: chain m residue 56 MET Chi-restraints excluded: chain m residue 63 ASN Chi-restraints excluded: chain m residue 84 VAL Chi-restraints excluded: chain m residue 127 VAL Chi-restraints excluded: chain m residue 141 VAL Chi-restraints excluded: chain m residue 147 VAL Chi-restraints excluded: chain m residue 166 LEU Chi-restraints excluded: chain b residue 50 ASP Chi-restraints excluded: chain b residue 56 MET Chi-restraints excluded: chain b residue 114 ASP Chi-restraints excluded: chain n residue 50 ASP Chi-restraints excluded: chain n residue 63 ASN Chi-restraints excluded: chain n residue 68 GLU Chi-restraints excluded: chain n residue 84 VAL Chi-restraints excluded: chain n residue 127 VAL Chi-restraints excluded: chain 1 residue 35 THR Chi-restraints excluded: chain 1 residue 106 LEU Chi-restraints excluded: chain c residue 10 THR Chi-restraints excluded: chain c residue 50 ASP Chi-restraints excluded: chain c residue 114 ASP Chi-restraints excluded: chain c residue 147 VAL Chi-restraints excluded: chain o residue 18 SER Chi-restraints excluded: chain o residue 50 ASP Chi-restraints excluded: chain o residue 63 ASN Chi-restraints excluded: chain o residue 84 VAL Chi-restraints excluded: chain o residue 147 VAL Chi-restraints excluded: chain 2 residue 35 THR Chi-restraints excluded: chain 2 residue 49 ILE Chi-restraints excluded: chain 2 residue 63 ASN Chi-restraints excluded: chain 2 residue 75 LEU Chi-restraints excluded: chain 2 residue 129 VAL Chi-restraints excluded: chain p residue 63 ASN Chi-restraints excluded: chain p residue 84 VAL Chi-restraints excluded: chain p residue 127 VAL Chi-restraints excluded: chain p residue 147 VAL Chi-restraints excluded: chain p residue 166 LEU Chi-restraints excluded: chain 3 residue 3 ILE Chi-restraints excluded: chain 3 residue 35 THR Chi-restraints excluded: chain 3 residue 43 MET Chi-restraints excluded: chain 3 residue 71 ASN Chi-restraints excluded: chain 3 residue 88 SER Chi-restraints excluded: chain 3 residue 127 VAL Chi-restraints excluded: chain q residue 18 SER Chi-restraints excluded: chain q residue 49 ILE Chi-restraints excluded: chain q residue 50 ASP Chi-restraints excluded: chain q residue 54 GLU Chi-restraints excluded: chain q residue 63 ASN Chi-restraints excluded: chain q residue 127 VAL Chi-restraints excluded: chain q residue 147 VAL Chi-restraints excluded: chain 4 residue 6 THR Chi-restraints excluded: chain 4 residue 35 THR Chi-restraints excluded: chain f residue 50 ASP Chi-restraints excluded: chain f residue 114 ASP Chi-restraints excluded: chain f residue 147 VAL Chi-restraints excluded: chain r residue 50 ASP Chi-restraints excluded: chain r residue 51 MET Chi-restraints excluded: chain r residue 54 GLU Chi-restraints excluded: chain r residue 63 ASN Chi-restraints excluded: chain r residue 141 VAL Chi-restraints excluded: chain r residue 147 VAL Chi-restraints excluded: chain r residue 156 VAL Chi-restraints excluded: chain 5 residue 35 THR Chi-restraints excluded: chain 5 residue 122 GLU Chi-restraints excluded: chain 5 residue 129 VAL Chi-restraints excluded: chain g residue 18 THR Chi-restraints excluded: chain g residue 25 SER Chi-restraints excluded: chain g residue 40 SER Chi-restraints excluded: chain g residue 72 ILE Chi-restraints excluded: chain g residue 85 VAL Chi-restraints excluded: chain g residue 92 GLU Chi-restraints excluded: chain g residue 99 ILE Chi-restraints excluded: chain g residue 157 ASP Chi-restraints excluded: chain g residue 176 LYS Chi-restraints excluded: chain g residue 230 THR Chi-restraints excluded: chain g residue 257 THR Chi-restraints excluded: chain g residue 294 ILE Chi-restraints excluded: chain g residue 302 VAL Chi-restraints excluded: chain g residue 306 ILE Chi-restraints excluded: chain g residue 360 THR Chi-restraints excluded: chain g residue 371 ARG Chi-restraints excluded: chain s residue 72 ILE Chi-restraints excluded: chain s residue 85 VAL Chi-restraints excluded: chain s residue 251 ASN Chi-restraints excluded: chain s residue 302 VAL Chi-restraints excluded: chain s residue 360 THR Chi-restraints excluded: chain s residue 380 THR Chi-restraints excluded: chain T residue 21 LEU Chi-restraints excluded: chain T residue 72 ILE Chi-restraints excluded: chain T residue 109 THR Chi-restraints excluded: chain T residue 129 VAL Chi-restraints excluded: chain T residue 187 VAL Chi-restraints excluded: chain T residue 244 THR Chi-restraints excluded: chain T residue 264 TYR Chi-restraints excluded: chain T residue 341 ASP Chi-restraints excluded: chain T residue 360 THR Chi-restraints excluded: chain T residue 361 ASP Chi-restraints excluded: chain T residue 375 THR Chi-restraints excluded: chain T residue 376 ASP Chi-restraints excluded: chain h residue 40 SER Chi-restraints excluded: chain h residue 72 ILE Chi-restraints excluded: chain h residue 99 ILE Chi-restraints excluded: chain h residue 146 LEU Chi-restraints excluded: chain h residue 157 ASP Chi-restraints excluded: chain h residue 161 SER Chi-restraints excluded: chain h residue 175 SER Chi-restraints excluded: chain h residue 176 LYS Chi-restraints excluded: chain h residue 258 ILE Chi-restraints excluded: chain h residue 350 GLN Chi-restraints excluded: chain h residue 360 THR Chi-restraints excluded: chain h residue 375 THR Chi-restraints excluded: chain t residue 9 VAL Chi-restraints excluded: chain t residue 34 THR Chi-restraints excluded: chain t residue 72 ILE Chi-restraints excluded: chain t residue 79 VAL Chi-restraints excluded: chain t residue 185 VAL Chi-restraints excluded: chain t residue 251 ASN Chi-restraints excluded: chain t residue 302 VAL Chi-restraints excluded: chain t residue 307 THR Chi-restraints excluded: chain t residue 321 PHE Chi-restraints excluded: chain t residue 362 VAL Chi-restraints excluded: chain t residue 380 THR Chi-restraints excluded: chain t residue 382 VAL Chi-restraints excluded: chain U residue 21 LEU Chi-restraints excluded: chain U residue 24 SER Chi-restraints excluded: chain U residue 72 ILE Chi-restraints excluded: chain U residue 243 GLU Chi-restraints excluded: chain U residue 264 TYR Chi-restraints excluded: chain U residue 341 ASP Chi-restraints excluded: chain U residue 360 THR Chi-restraints excluded: chain U residue 372 VAL Chi-restraints excluded: chain U residue 376 ASP Chi-restraints excluded: chain i residue 18 THR Chi-restraints excluded: chain i residue 40 SER Chi-restraints excluded: chain i residue 72 ILE Chi-restraints excluded: chain i residue 83 VAL Chi-restraints excluded: chain i residue 85 VAL Chi-restraints excluded: chain i residue 92 GLU Chi-restraints excluded: chain i residue 99 ILE Chi-restraints excluded: chain i residue 157 ASP Chi-restraints excluded: chain i residue 161 SER Chi-restraints excluded: chain i residue 175 SER Chi-restraints excluded: chain i residue 187 VAL Chi-restraints excluded: chain i residue 230 THR Chi-restraints excluded: chain i residue 302 VAL Chi-restraints excluded: chain i residue 306 ILE Chi-restraints excluded: chain i residue 350 GLN Chi-restraints excluded: chain i residue 360 THR Chi-restraints excluded: chain i residue 372 VAL Chi-restraints excluded: chain u residue 34 THR Chi-restraints excluded: chain u residue 72 ILE Chi-restraints excluded: chain u residue 85 VAL Chi-restraints excluded: chain u residue 181 VAL Chi-restraints excluded: chain u residue 251 ASN Chi-restraints excluded: chain u residue 302 VAL Chi-restraints excluded: chain u residue 327 ASN Chi-restraints excluded: chain u residue 360 THR Chi-restraints excluded: chain u residue 362 VAL Chi-restraints excluded: chain u residue 380 THR Chi-restraints excluded: chain V residue 9 VAL Chi-restraints excluded: chain V residue 21 LEU Chi-restraints excluded: chain V residue 72 ILE Chi-restraints excluded: chain V residue 187 VAL Chi-restraints excluded: chain V residue 244 THR Chi-restraints excluded: chain V residue 264 TYR Chi-restraints excluded: chain V residue 361 ASP Chi-restraints excluded: chain V residue 372 VAL Chi-restraints excluded: chain V residue 376 ASP Chi-restraints excluded: chain j residue 72 ILE Chi-restraints excluded: chain j residue 85 VAL Chi-restraints excluded: chain j residue 92 GLU Chi-restraints excluded: chain j residue 99 ILE Chi-restraints excluded: chain j residue 157 ASP Chi-restraints excluded: chain j residue 176 LYS Chi-restraints excluded: chain j residue 220 SER Chi-restraints excluded: chain j residue 257 THR Chi-restraints excluded: chain j residue 294 ILE Chi-restraints excluded: chain j residue 302 VAL Chi-restraints excluded: chain j residue 306 ILE Chi-restraints excluded: chain j residue 360 THR Chi-restraints excluded: chain j residue 371 ARG Chi-restraints excluded: chain j residue 373 GLU Chi-restraints excluded: chain v residue 34 THR Chi-restraints excluded: chain v residue 72 ILE Chi-restraints excluded: chain v residue 85 VAL Chi-restraints excluded: chain v residue 251 ASN Chi-restraints excluded: chain v residue 266 LEU Chi-restraints excluded: chain v residue 302 VAL Chi-restraints excluded: chain v residue 309 THR Chi-restraints excluded: chain v residue 311 VAL Chi-restraints excluded: chain v residue 360 THR Chi-restraints excluded: chain v residue 380 THR Chi-restraints excluded: chain v residue 382 VAL Chi-restraints excluded: chain W residue 9 VAL Chi-restraints excluded: chain W residue 21 LEU Chi-restraints excluded: chain W residue 72 ILE Chi-restraints excluded: chain W residue 109 THR Chi-restraints excluded: chain W residue 187 VAL Chi-restraints excluded: chain W residue 243 GLU Chi-restraints excluded: chain W residue 244 THR Chi-restraints excluded: chain W residue 335 GLU Chi-restraints excluded: chain W residue 341 ASP Chi-restraints excluded: chain W residue 360 THR Chi-restraints excluded: chain W residue 372 VAL Chi-restraints excluded: chain W residue 376 ASP Chi-restraints excluded: chain k residue 40 SER Chi-restraints excluded: chain k residue 72 ILE Chi-restraints excluded: chain k residue 146 LEU Chi-restraints excluded: chain k residue 157 ASP Chi-restraints excluded: chain k residue 161 SER Chi-restraints excluded: chain k residue 175 SER Chi-restraints excluded: chain k residue 176 LYS Chi-restraints excluded: chain k residue 258 ILE Chi-restraints excluded: chain k residue 306 ILE Chi-restraints excluded: chain k residue 315 THR Chi-restraints excluded: chain k residue 350 GLN Chi-restraints excluded: chain k residue 360 THR Chi-restraints excluded: chain k residue 362 VAL Chi-restraints excluded: chain w residue 34 THR Chi-restraints excluded: chain w residue 61 ILE Chi-restraints excluded: chain w residue 72 ILE Chi-restraints excluded: chain w residue 85 VAL Chi-restraints excluded: chain w residue 136 GLN Chi-restraints excluded: chain w residue 251 ASN Chi-restraints excluded: chain w residue 302 VAL Chi-restraints excluded: chain w residue 311 VAL Chi-restraints excluded: chain w residue 321 PHE Chi-restraints excluded: chain w residue 327 ASN Chi-restraints excluded: chain w residue 362 VAL Chi-restraints excluded: chain w residue 380 THR Chi-restraints excluded: chain w residue 382 VAL Chi-restraints excluded: chain X residue 21 LEU Chi-restraints excluded: chain X residue 72 ILE Chi-restraints excluded: chain X residue 83 VAL Chi-restraints excluded: chain X residue 109 THR Chi-restraints excluded: chain X residue 243 GLU Chi-restraints excluded: chain X residue 264 TYR Chi-restraints excluded: chain X residue 287 MET Chi-restraints excluded: chain X residue 360 THR Chi-restraints excluded: chain l residue 72 ILE Chi-restraints excluded: chain l residue 83 VAL Chi-restraints excluded: chain l residue 85 VAL Chi-restraints excluded: chain l residue 92 GLU Chi-restraints excluded: chain l residue 161 SER Chi-restraints excluded: chain l residue 187 VAL Chi-restraints excluded: chain l residue 230 THR Chi-restraints excluded: chain l residue 302 VAL Chi-restraints excluded: chain l residue 360 THR Chi-restraints excluded: chain l residue 371 ARG Chi-restraints excluded: chain l residue 372 VAL Chi-restraints excluded: chain x residue 72 ILE Chi-restraints excluded: chain x residue 79 VAL Chi-restraints excluded: chain x residue 136 GLN Chi-restraints excluded: chain x residue 251 ASN Chi-restraints excluded: chain x residue 265 ARG Chi-restraints excluded: chain x residue 302 VAL Chi-restraints excluded: chain x residue 360 THR Chi-restraints excluded: chain x residue 380 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1392 random chunks: chunk 1220 optimal weight: 8.9990 chunk 1285 optimal weight: 0.2980 chunk 1172 optimal weight: 5.9990 chunk 1250 optimal weight: 0.7980 chunk 1284 optimal weight: 5.9990 chunk 752 optimal weight: 7.9990 chunk 544 optimal weight: 10.0000 chunk 981 optimal weight: 1.9990 chunk 383 optimal weight: 6.9990 chunk 1129 optimal weight: 0.0040 chunk 1182 optimal weight: 8.9990 overall best weight: 1.8196 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** M 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 367 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 367 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 158 GLN ** P 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 94 GLN ** D 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 79 GLN ** 0 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 71 ASN ** o 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 63 ASN 2 92 GLN ** p 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 298 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 77 GLN T 367 ASN ** t 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 94 GLN ** j 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 333 ASN v 298 HIS W 77 GLN W 172 ASN W 367 ASN ** w 350 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 11 ASN x 124 GLN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8051 moved from start: 0.3953 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 109674 Z= 0.189 Angle : 0.616 10.937 149184 Z= 0.314 Chirality : 0.045 0.253 16854 Planarity : 0.004 0.059 19680 Dihedral : 5.596 67.732 15325 Min Nonbonded Distance : 2.128 Molprobity Statistics. All-atom Clashscore : 11.50 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.20 % Favored : 90.80 % Rotamer: Outliers : 3.89 % Allowed : 18.38 % Favored : 77.73 % 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: -2.55 (0.07), residues: 14124 helix: -0.59 (0.09), residues: 3564 sheet: -1.80 (0.10), residues: 2490 loop : -2.23 (0.07), residues: 8070 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.001 TRP W 378 HIS 0.006 0.001 HIS x 298 PHE 0.032 0.001 PHE j 321 TYR 0.024 0.001 TYR 5 38 ARG 0.009 0.000 ARG 2 66 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28248 Ramachandran restraints generated. 14124 Oldfield, 0 Emsley, 14124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28248 Ramachandran restraints generated. 14124 Oldfield, 0 Emsley, 14124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2546 residues out of total 11064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 430 poor density : 2116 time to evaluate : 8.043 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: G 124 GLN cc_start: 0.6853 (pt0) cc_final: 0.6554 (pp30) REVERT: G 306 ILE cc_start: 0.8328 (mm) cc_final: 0.7949 (mm) REVERT: M 48 SER cc_start: 0.7950 (m) cc_final: 0.7721 (p) REVERT: M 108 LYS cc_start: 0.8673 (ptmt) cc_final: 0.8145 (ptmm) REVERT: M 150 VAL cc_start: 0.8771 (OUTLIER) cc_final: 0.8527 (t) REVERT: H 355 TRP cc_start: 0.7714 (m100) cc_final: 0.7359 (m100) REVERT: I 137 GLN cc_start: 0.8196 (OUTLIER) cc_final: 0.7561 (tt0) REVERT: I 306 ILE cc_start: 0.8296 (mm) cc_final: 0.7957 (mm) REVERT: I 322 MET cc_start: 0.7027 (ttm) cc_final: 0.6619 (mtp) REVERT: J 306 ILE cc_start: 0.8299 (mm) cc_final: 0.7925 (mm) REVERT: L 53 LYS cc_start: 0.7980 (pttm) cc_final: 0.7676 (ptmm) REVERT: L 192 THR cc_start: 0.7183 (t) cc_final: 0.6725 (m) REVERT: L 270 ARG cc_start: 0.8818 (OUTLIER) cc_final: 0.7663 (mmm160) REVERT: L 352 LYS cc_start: 0.6728 (mmtt) cc_final: 0.5888 (mttt) REVERT: N 103 LEU cc_start: 0.8145 (OUTLIER) cc_final: 0.7805 (pp) REVERT: O 43 MET cc_start: 0.8318 (OUTLIER) cc_final: 0.7839 (ptm) REVERT: O 162 MET cc_start: 0.8248 (tmm) cc_final: 0.8036 (tmm) REVERT: P 48 SER cc_start: 0.7991 (m) cc_final: 0.7752 (p) REVERT: Q 103 LEU cc_start: 0.8040 (OUTLIER) cc_final: 0.7753 (pp) REVERT: Q 139 ARG cc_start: 0.7117 (ptp90) cc_final: 0.6625 (ptt-90) REVERT: D 99 SER cc_start: 0.8093 (t) cc_final: 0.7831 (p) REVERT: E 28 LEU cc_start: 0.7259 (tt) cc_final: 0.6521 (mt) REVERT: E 95 THR cc_start: 0.9246 (p) cc_final: 0.8998 (t) REVERT: S 9 VAL cc_start: 0.8762 (OUTLIER) cc_final: 0.8352 (m) REVERT: S 50 THR cc_start: 0.6986 (m) cc_final: 0.6384 (t) REVERT: S 52 LYS cc_start: 0.8111 (mmmm) cc_final: 0.7719 (mmmm) REVERT: S 73 TYR cc_start: 0.8812 (m-80) cc_final: 0.7968 (m-80) REVERT: S 171 LYS cc_start: 0.8340 (mmtt) cc_final: 0.7585 (tttt) REVERT: S 281 VAL cc_start: 0.9010 (m) cc_final: 0.8653 (p) REVERT: 0 63 ASN cc_start: 0.8664 (p0) cc_final: 0.8361 (p0) REVERT: 0 159 LEU cc_start: 0.9361 (mt) cc_final: 0.8791 (mt) REVERT: 0 162 MET cc_start: 0.7251 (tmm) cc_final: 0.5408 (tpt) REVERT: m 166 LEU cc_start: 0.8776 (OUTLIER) cc_final: 0.8191 (mp) REVERT: n 56 MET cc_start: 0.8254 (OUTLIER) cc_final: 0.8032 (mtp) REVERT: n 139 ARG cc_start: 0.8227 (mtp180) cc_final: 0.7734 (mtp85) REVERT: n 153 ILE cc_start: 0.9379 (mm) cc_final: 0.9057 (mt) REVERT: 2 154 ASN cc_start: 0.7876 (t0) cc_final: 0.7587 (m-40) REVERT: p 139 ARG cc_start: 0.8236 (mtp180) cc_final: 0.7707 (mtp85) REVERT: p 166 LEU cc_start: 0.8707 (OUTLIER) cc_final: 0.8355 (mp) REVERT: 3 159 LEU cc_start: 0.9326 (mt) cc_final: 0.9093 (tp) REVERT: 5 159 LEU cc_start: 0.9525 (mt) cc_final: 0.9280 (tp) REVERT: g 11 ASN cc_start: 0.8047 (m110) cc_final: 0.7822 (m-40) REVERT: g 99 ILE cc_start: 0.9162 (OUTLIER) cc_final: 0.8556 (pt) REVERT: g 112 GLN cc_start: 0.8481 (mp10) cc_final: 0.8246 (mp10) REVERT: g 230 THR cc_start: 0.7758 (OUTLIER) cc_final: 0.7546 (m) REVERT: g 371 ARG cc_start: 0.8935 (OUTLIER) cc_final: 0.7930 (ptm-80) REVERT: s 61 ILE cc_start: 0.8167 (tp) cc_final: 0.7907 (tt) REVERT: s 85 VAL cc_start: 0.8940 (OUTLIER) cc_final: 0.8703 (m) REVERT: s 327 ASN cc_start: 0.8453 (t0) cc_final: 0.8192 (t0) REVERT: T 75 ARG cc_start: 0.7616 (tpt170) cc_final: 0.7367 (tpt90) REVERT: T 129 VAL cc_start: 0.9180 (OUTLIER) cc_final: 0.8934 (m) REVERT: T 137 GLN cc_start: 0.8555 (tp40) cc_final: 0.7997 (tp40) REVERT: T 281 VAL cc_start: 0.9291 (m) cc_final: 0.8963 (p) REVERT: T 291 MET cc_start: 0.7995 (mmm) cc_final: 0.7399 (mmm) REVERT: h 99 ILE cc_start: 0.9183 (OUTLIER) cc_final: 0.8375 (pt) REVERT: h 112 GLN cc_start: 0.8469 (mp10) cc_final: 0.8189 (mp10) REVERT: h 350 GLN cc_start: 0.7312 (OUTLIER) cc_final: 0.7043 (pt0) REVERT: t 85 VAL cc_start: 0.8868 (OUTLIER) cc_final: 0.8602 (m) REVERT: t 287 MET cc_start: 0.8096 (tpt) cc_final: 0.7865 (tmm) REVERT: U 281 VAL cc_start: 0.9202 (m) cc_final: 0.8873 (p) REVERT: i 73 TYR cc_start: 0.8248 (m-10) cc_final: 0.8044 (m-10) REVERT: i 99 ILE cc_start: 0.9148 (OUTLIER) cc_final: 0.8862 (pt) REVERT: i 143 MET cc_start: 0.8613 (mtm) cc_final: 0.8399 (mtm) REVERT: i 350 GLN cc_start: 0.7291 (OUTLIER) cc_final: 0.7037 (pt0) REVERT: i 371 ARG cc_start: 0.8928 (OUTLIER) cc_final: 0.8008 (ptm-80) REVERT: u 85 VAL cc_start: 0.9012 (OUTLIER) cc_final: 0.8726 (m) REVERT: V 9 VAL cc_start: 0.8816 (OUTLIER) cc_final: 0.8391 (m) REVERT: V 50 THR cc_start: 0.6977 (m) cc_final: 0.6318 (t) REVERT: V 52 LYS cc_start: 0.8174 (mmmm) cc_final: 0.7896 (mmmm) REVERT: V 73 TYR cc_start: 0.8835 (m-80) cc_final: 0.7990 (m-80) REVERT: V 75 ARG cc_start: 0.7541 (tpt170) cc_final: 0.7299 (tpt90) REVERT: V 171 LYS cc_start: 0.8316 (mmtt) cc_final: 0.7544 (ttpt) REVERT: V 220 SER cc_start: 0.8565 (t) cc_final: 0.8171 (p) REVERT: V 270 ARG cc_start: 0.8677 (ttm-80) cc_final: 0.8443 (ttm-80) REVERT: V 281 VAL cc_start: 0.9057 (m) cc_final: 0.8706 (p) REVERT: j 99 ILE cc_start: 0.9200 (OUTLIER) cc_final: 0.8823 (pt) REVERT: j 312 LYS cc_start: 0.8196 (tppt) cc_final: 0.7983 (tppp) REVERT: j 371 ARG cc_start: 0.8923 (OUTLIER) cc_final: 0.7922 (ptm-80) REVERT: v 85 VAL cc_start: 0.8984 (OUTLIER) cc_final: 0.8757 (m) REVERT: v 347 GLN cc_start: 0.8118 (mm110) cc_final: 0.7710 (mm-40) REVERT: W 9 VAL cc_start: 0.8644 (OUTLIER) cc_final: 0.8379 (m) REVERT: W 171 LYS cc_start: 0.8261 (mmpt) cc_final: 0.7530 (ttpp) REVERT: W 270 ARG cc_start: 0.8756 (ttm-80) cc_final: 0.8484 (ttm-80) REVERT: W 281 VAL cc_start: 0.9194 (m) cc_final: 0.8876 (p) REVERT: W 291 MET cc_start: 0.7828 (mmm) cc_final: 0.7489 (mmm) REVERT: k 112 GLN cc_start: 0.8484 (mp10) cc_final: 0.8124 (mp10) REVERT: k 312 LYS cc_start: 0.8636 (tppp) cc_final: 0.8294 (tppp) REVERT: w 85 VAL cc_start: 0.8900 (OUTLIER) cc_final: 0.8649 (m) REVERT: X 281 VAL cc_start: 0.9235 (m) cc_final: 0.8905 (p) REVERT: X 291 MET cc_start: 0.7713 (mmm) cc_final: 0.7277 (mmm) REVERT: l 371 ARG cc_start: 0.8904 (OUTLIER) cc_final: 0.8268 (ptm-80) REVERT: x 85 VAL cc_start: 0.8882 (OUTLIER) cc_final: 0.8628 (m) outliers start: 430 outliers final: 368 residues processed: 2383 average time/residue: 0.8842 time to fit residues: 3680.7656 Evaluate side-chains 2433 residues out of total 11064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 398 poor density : 2035 time to evaluate : 8.456 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 VAL Chi-restraints excluded: chain A residue 52 GLU Chi-restraints excluded: chain A residue 65 ARG Chi-restraints excluded: chain A residue 77 ASP Chi-restraints excluded: chain A residue 92 ARG Chi-restraints excluded: chain A residue 117 LEU Chi-restraints excluded: chain A residue 122 VAL Chi-restraints excluded: chain G residue 7 VAL Chi-restraints excluded: chain G residue 32 VAL Chi-restraints excluded: chain G residue 79 VAL Chi-restraints excluded: chain G residue 80 ILE Chi-restraints excluded: chain G residue 81 VAL Chi-restraints excluded: chain G residue 141 THR Chi-restraints excluded: chain G residue 236 VAL Chi-restraints excluded: chain G residue 239 LEU Chi-restraints excluded: chain G residue 334 PHE Chi-restraints excluded: chain M residue 3 ILE Chi-restraints excluded: chain M residue 102 THR Chi-restraints excluded: chain M residue 106 LEU Chi-restraints excluded: chain M residue 127 VAL Chi-restraints excluded: chain M residue 150 VAL Chi-restraints excluded: chain H residue 7 VAL Chi-restraints excluded: chain H residue 79 VAL Chi-restraints excluded: chain H residue 80 ILE Chi-restraints excluded: chain H residue 239 LEU Chi-restraints excluded: chain H residue 334 PHE Chi-restraints excluded: chain H residue 337 TYR Chi-restraints excluded: chain I residue 18 THR Chi-restraints excluded: chain I residue 79 VAL Chi-restraints excluded: chain I residue 80 ILE Chi-restraints excluded: chain I residue 137 GLN Chi-restraints excluded: chain I residue 264 TYR Chi-restraints excluded: chain I residue 334 PHE Chi-restraints excluded: chain I residue 372 VAL Chi-restraints excluded: chain J residue 79 VAL Chi-restraints excluded: chain J residue 80 ILE Chi-restraints excluded: chain J residue 81 VAL Chi-restraints excluded: chain J residue 141 THR Chi-restraints excluded: chain J residue 236 VAL Chi-restraints excluded: chain J residue 239 LEU Chi-restraints excluded: chain J residue 334 PHE Chi-restraints excluded: chain K residue 18 THR Chi-restraints excluded: chain K residue 79 VAL Chi-restraints excluded: chain K residue 80 ILE Chi-restraints excluded: chain K residue 236 VAL Chi-restraints excluded: chain K residue 334 PHE Chi-restraints excluded: chain L residue 18 THR Chi-restraints excluded: chain L residue 47 VAL Chi-restraints excluded: chain L residue 80 ILE Chi-restraints excluded: chain L residue 264 TYR Chi-restraints excluded: chain L residue 270 ARG Chi-restraints excluded: chain L residue 334 PHE Chi-restraints excluded: chain L residue 337 TYR Chi-restraints excluded: chain L residue 372 VAL Chi-restraints excluded: chain N residue 3 ILE Chi-restraints excluded: chain N residue 17 VAL Chi-restraints excluded: chain N residue 102 THR Chi-restraints excluded: chain N residue 103 LEU Chi-restraints excluded: chain N residue 106 LEU Chi-restraints excluded: chain N residue 107 LEU Chi-restraints excluded: chain N residue 127 VAL Chi-restraints excluded: chain O residue 17 VAL Chi-restraints excluded: chain O residue 43 MET Chi-restraints excluded: chain O residue 71 ASN Chi-restraints excluded: chain O residue 102 THR Chi-restraints excluded: chain O residue 106 LEU Chi-restraints excluded: chain O residue 127 VAL Chi-restraints excluded: chain P residue 3 ILE Chi-restraints excluded: chain P residue 17 VAL Chi-restraints excluded: chain P residue 102 THR Chi-restraints excluded: chain P residue 106 LEU Chi-restraints excluded: chain P residue 127 VAL Chi-restraints excluded: chain Q residue 3 ILE Chi-restraints excluded: chain Q residue 17 VAL Chi-restraints excluded: chain Q residue 102 THR Chi-restraints excluded: chain Q residue 103 LEU Chi-restraints excluded: chain Q residue 106 LEU Chi-restraints excluded: chain Q residue 127 VAL Chi-restraints excluded: chain R residue 17 VAL Chi-restraints excluded: chain R residue 102 THR Chi-restraints excluded: chain R residue 106 LEU Chi-restraints excluded: chain R residue 127 VAL Chi-restraints excluded: chain B residue 52 GLU Chi-restraints excluded: chain B residue 92 ARG Chi-restraints excluded: chain B residue 117 LEU Chi-restraints excluded: chain C residue 43 SER Chi-restraints excluded: chain C residue 49 LEU Chi-restraints excluded: chain C residue 77 ASP Chi-restraints excluded: chain C residue 117 LEU Chi-restraints excluded: chain C residue 142 ASP Chi-restraints excluded: chain D residue 52 GLU Chi-restraints excluded: chain D residue 77 ASP Chi-restraints excluded: chain D residue 122 VAL Chi-restraints excluded: chain E residue 77 ASP Chi-restraints excluded: chain F residue 49 LEU Chi-restraints excluded: chain F residue 77 ASP Chi-restraints excluded: chain F residue 117 LEU Chi-restraints excluded: chain F residue 142 ASP Chi-restraints excluded: chain S residue 9 VAL Chi-restraints excluded: chain S residue 21 LEU Chi-restraints excluded: chain S residue 72 ILE Chi-restraints excluded: chain S residue 176 LYS Chi-restraints excluded: chain S residue 187 VAL Chi-restraints excluded: chain S residue 264 TYR Chi-restraints excluded: chain S residue 341 ASP Chi-restraints excluded: chain S residue 360 THR Chi-restraints excluded: chain S residue 372 VAL Chi-restraints excluded: chain S residue 376 ASP Chi-restraints excluded: chain a residue 50 ASP Chi-restraints excluded: chain a residue 56 MET Chi-restraints excluded: chain a residue 59 LYS Chi-restraints excluded: chain a residue 114 ASP Chi-restraints excluded: chain a residue 147 VAL Chi-restraints excluded: chain 0 residue 28 LEU Chi-restraints excluded: chain 0 residue 35 THR Chi-restraints excluded: chain 0 residue 43 MET Chi-restraints excluded: chain 0 residue 88 SER Chi-restraints excluded: chain 0 residue 129 VAL Chi-restraints excluded: chain e residue 50 ASP Chi-restraints excluded: chain e residue 84 VAL Chi-restraints excluded: chain e residue 114 ASP Chi-restraints excluded: chain e residue 147 VAL Chi-restraints excluded: chain d residue 8 THR Chi-restraints excluded: chain d residue 50 ASP Chi-restraints excluded: chain d residue 114 ASP Chi-restraints excluded: chain d residue 147 VAL Chi-restraints excluded: chain m residue 56 MET Chi-restraints excluded: chain m residue 63 ASN Chi-restraints excluded: chain m residue 84 VAL Chi-restraints excluded: chain m residue 127 VAL Chi-restraints excluded: chain m residue 141 VAL Chi-restraints excluded: chain m residue 147 VAL Chi-restraints excluded: chain m residue 166 LEU Chi-restraints excluded: chain b residue 50 ASP Chi-restraints excluded: chain b residue 56 MET Chi-restraints excluded: chain b residue 84 VAL Chi-restraints excluded: chain b residue 114 ASP Chi-restraints excluded: chain b residue 147 VAL Chi-restraints excluded: chain n residue 49 ILE Chi-restraints excluded: chain n residue 50 ASP Chi-restraints excluded: chain n residue 56 MET Chi-restraints excluded: chain n residue 63 ASN Chi-restraints excluded: chain n residue 84 VAL Chi-restraints excluded: chain n residue 127 VAL Chi-restraints excluded: chain n residue 147 VAL Chi-restraints excluded: chain 1 residue 6 THR Chi-restraints excluded: chain 1 residue 35 THR Chi-restraints excluded: chain 1 residue 106 LEU Chi-restraints excluded: chain c residue 10 THR Chi-restraints excluded: chain c residue 50 ASP Chi-restraints excluded: chain c residue 114 ASP Chi-restraints excluded: chain c residue 147 VAL Chi-restraints excluded: chain o residue 18 SER Chi-restraints excluded: chain o residue 50 ASP Chi-restraints excluded: chain o residue 63 ASN Chi-restraints excluded: chain o residue 84 VAL Chi-restraints excluded: chain o residue 141 VAL Chi-restraints excluded: chain o residue 147 VAL Chi-restraints excluded: chain 2 residue 35 THR Chi-restraints excluded: chain 2 residue 49 ILE Chi-restraints excluded: chain 2 residue 63 ASN Chi-restraints excluded: chain 2 residue 75 LEU Chi-restraints excluded: chain 2 residue 129 VAL Chi-restraints excluded: chain p residue 63 ASN Chi-restraints excluded: chain p residue 84 VAL Chi-restraints excluded: chain p residue 127 VAL Chi-restraints excluded: chain p residue 147 VAL Chi-restraints excluded: chain p residue 166 LEU Chi-restraints excluded: chain 3 residue 3 ILE Chi-restraints excluded: chain 3 residue 35 THR Chi-restraints excluded: chain 3 residue 43 MET Chi-restraints excluded: chain 3 residue 71 ASN Chi-restraints excluded: chain 3 residue 88 SER Chi-restraints excluded: chain 3 residue 127 VAL Chi-restraints excluded: chain q residue 49 ILE Chi-restraints excluded: chain q residue 50 ASP Chi-restraints excluded: chain q residue 54 GLU Chi-restraints excluded: chain q residue 63 ASN Chi-restraints excluded: chain q residue 84 VAL Chi-restraints excluded: chain q residue 127 VAL Chi-restraints excluded: chain q residue 147 VAL Chi-restraints excluded: chain 4 residue 35 THR Chi-restraints excluded: chain f residue 50 ASP Chi-restraints excluded: chain f residue 114 ASP Chi-restraints excluded: chain f residue 147 VAL Chi-restraints excluded: chain r residue 50 ASP Chi-restraints excluded: chain r residue 51 MET Chi-restraints excluded: chain r residue 54 GLU Chi-restraints excluded: chain r residue 63 ASN Chi-restraints excluded: chain r residue 141 VAL Chi-restraints excluded: chain r residue 147 VAL Chi-restraints excluded: chain r residue 156 VAL Chi-restraints excluded: chain 5 residue 3 ILE Chi-restraints excluded: chain 5 residue 9 ASN Chi-restraints excluded: chain 5 residue 35 THR Chi-restraints excluded: chain 5 residue 122 GLU Chi-restraints excluded: chain 5 residue 129 VAL Chi-restraints excluded: chain g residue 18 THR Chi-restraints excluded: chain g residue 25 SER Chi-restraints excluded: chain g residue 40 SER Chi-restraints excluded: chain g residue 72 ILE Chi-restraints excluded: chain g residue 85 VAL Chi-restraints excluded: chain g residue 92 GLU Chi-restraints excluded: chain g residue 99 ILE Chi-restraints excluded: chain g residue 157 ASP Chi-restraints excluded: chain g residue 176 LYS Chi-restraints excluded: chain g residue 230 THR Chi-restraints excluded: chain g residue 257 THR Chi-restraints excluded: chain g residue 294 ILE Chi-restraints excluded: chain g residue 302 VAL Chi-restraints excluded: chain g residue 306 ILE Chi-restraints excluded: chain g residue 360 THR Chi-restraints excluded: chain g residue 371 ARG Chi-restraints excluded: chain s residue 72 ILE Chi-restraints excluded: chain s residue 85 VAL Chi-restraints excluded: chain s residue 302 VAL Chi-restraints excluded: chain s residue 360 THR Chi-restraints excluded: chain s residue 380 THR Chi-restraints excluded: chain T residue 21 LEU Chi-restraints excluded: chain T residue 72 ILE Chi-restraints excluded: chain T residue 109 THR Chi-restraints excluded: chain T residue 129 VAL Chi-restraints excluded: chain T residue 187 VAL Chi-restraints excluded: chain T residue 243 GLU Chi-restraints excluded: chain T residue 244 THR Chi-restraints excluded: chain T residue 264 TYR Chi-restraints excluded: chain T residue 341 ASP Chi-restraints excluded: chain T residue 360 THR Chi-restraints excluded: chain T residue 375 THR Chi-restraints excluded: chain T residue 376 ASP Chi-restraints excluded: chain h residue 40 SER Chi-restraints excluded: chain h residue 47 VAL Chi-restraints excluded: chain h residue 72 ILE Chi-restraints excluded: chain h residue 85 VAL Chi-restraints excluded: chain h residue 99 ILE Chi-restraints excluded: chain h residue 146 LEU Chi-restraints excluded: chain h residue 157 ASP Chi-restraints excluded: chain h residue 161 SER Chi-restraints excluded: chain h residue 175 SER Chi-restraints excluded: chain h residue 176 LYS Chi-restraints excluded: chain h residue 258 ILE Chi-restraints excluded: chain h residue 350 GLN Chi-restraints excluded: chain h residue 360 THR Chi-restraints excluded: chain h residue 373 GLU Chi-restraints excluded: chain t residue 9 VAL Chi-restraints excluded: chain t residue 34 THR Chi-restraints excluded: chain t residue 72 ILE Chi-restraints excluded: chain t residue 79 VAL Chi-restraints excluded: chain t residue 85 VAL Chi-restraints excluded: chain t residue 136 GLN Chi-restraints excluded: chain t residue 185 VAL Chi-restraints excluded: chain t residue 251 ASN Chi-restraints excluded: chain t residue 302 VAL Chi-restraints excluded: chain t residue 307 THR Chi-restraints excluded: chain t residue 321 PHE Chi-restraints excluded: chain t residue 362 VAL Chi-restraints excluded: chain t residue 380 THR Chi-restraints excluded: chain t residue 382 VAL Chi-restraints excluded: chain U residue 21 LEU Chi-restraints excluded: chain U residue 24 SER Chi-restraints excluded: chain U residue 72 ILE Chi-restraints excluded: chain U residue 243 GLU Chi-restraints excluded: chain U residue 264 TYR Chi-restraints excluded: chain U residue 302 VAL Chi-restraints excluded: chain U residue 341 ASP Chi-restraints excluded: chain U residue 360 THR Chi-restraints excluded: chain U residue 372 VAL Chi-restraints excluded: chain U residue 376 ASP Chi-restraints excluded: chain i residue 40 SER Chi-restraints excluded: chain i residue 72 ILE Chi-restraints excluded: chain i residue 83 VAL Chi-restraints excluded: chain i residue 85 VAL Chi-restraints excluded: chain i residue 92 GLU Chi-restraints excluded: chain i residue 99 ILE Chi-restraints excluded: chain i residue 157 ASP Chi-restraints excluded: chain i residue 161 SER Chi-restraints excluded: chain i residue 175 SER Chi-restraints excluded: chain i residue 187 VAL Chi-restraints excluded: chain i residue 230 THR Chi-restraints excluded: chain i residue 302 VAL Chi-restraints excluded: chain i residue 306 ILE Chi-restraints excluded: chain i residue 350 GLN Chi-restraints excluded: chain i residue 360 THR Chi-restraints excluded: chain i residue 371 ARG Chi-restraints excluded: chain i residue 372 VAL Chi-restraints excluded: chain u residue 34 THR Chi-restraints excluded: chain u residue 72 ILE Chi-restraints excluded: chain u residue 85 VAL Chi-restraints excluded: chain u residue 181 VAL Chi-restraints excluded: chain u residue 251 ASN Chi-restraints excluded: chain u residue 302 VAL Chi-restraints excluded: chain u residue 327 ASN Chi-restraints excluded: chain u residue 360 THR Chi-restraints excluded: chain u residue 362 VAL Chi-restraints excluded: chain u residue 380 THR Chi-restraints excluded: chain V residue 9 VAL Chi-restraints excluded: chain V residue 21 LEU Chi-restraints excluded: chain V residue 72 ILE Chi-restraints excluded: chain V residue 176 LYS Chi-restraints excluded: chain V residue 187 VAL Chi-restraints excluded: chain V residue 244 THR Chi-restraints excluded: chain V residue 264 TYR Chi-restraints excluded: chain V residue 360 THR Chi-restraints excluded: chain V residue 372 VAL Chi-restraints excluded: chain V residue 376 ASP Chi-restraints excluded: chain j residue 72 ILE Chi-restraints excluded: chain j residue 85 VAL Chi-restraints excluded: chain j residue 92 GLU Chi-restraints excluded: chain j residue 99 ILE Chi-restraints excluded: chain j residue 157 ASP Chi-restraints excluded: chain j residue 176 LYS Chi-restraints excluded: chain j residue 220 SER Chi-restraints excluded: chain j residue 257 THR Chi-restraints excluded: chain j residue 294 ILE Chi-restraints excluded: chain j residue 302 VAL Chi-restraints excluded: chain j residue 306 ILE Chi-restraints excluded: chain j residue 360 THR Chi-restraints excluded: chain j residue 371 ARG Chi-restraints excluded: chain j residue 373 GLU Chi-restraints excluded: chain v residue 34 THR Chi-restraints excluded: chain v residue 72 ILE Chi-restraints excluded: chain v residue 85 VAL Chi-restraints excluded: chain v residue 266 LEU Chi-restraints excluded: chain v residue 302 VAL Chi-restraints excluded: chain v residue 311 VAL Chi-restraints excluded: chain v residue 360 THR Chi-restraints excluded: chain v residue 380 THR Chi-restraints excluded: chain v residue 382 VAL Chi-restraints excluded: chain W residue 9 VAL Chi-restraints excluded: chain W residue 21 LEU Chi-restraints excluded: chain W residue 72 ILE Chi-restraints excluded: chain W residue 109 THR Chi-restraints excluded: chain W residue 187 VAL Chi-restraints excluded: chain W residue 243 GLU Chi-restraints excluded: chain W residue 244 THR Chi-restraints excluded: chain W residue 264 TYR Chi-restraints excluded: chain W residue 335 GLU Chi-restraints excluded: chain W residue 341 ASP Chi-restraints excluded: chain W residue 360 THR Chi-restraints excluded: chain W residue 372 VAL Chi-restraints excluded: chain W residue 376 ASP Chi-restraints excluded: chain k residue 40 SER Chi-restraints excluded: chain k residue 72 ILE Chi-restraints excluded: chain k residue 146 LEU Chi-restraints excluded: chain k residue 157 ASP Chi-restraints excluded: chain k residue 161 SER Chi-restraints excluded: chain k residue 175 SER Chi-restraints excluded: chain k residue 176 LYS Chi-restraints excluded: chain k residue 258 ILE Chi-restraints excluded: chain k residue 306 ILE Chi-restraints excluded: chain k residue 315 THR Chi-restraints excluded: chain k residue 350 GLN Chi-restraints excluded: chain k residue 360 THR Chi-restraints excluded: chain k residue 362 VAL Chi-restraints excluded: chain k residue 373 GLU Chi-restraints excluded: chain w residue 34 THR Chi-restraints excluded: chain w residue 72 ILE Chi-restraints excluded: chain w residue 85 VAL Chi-restraints excluded: chain w residue 136 GLN Chi-restraints excluded: chain w residue 185 VAL Chi-restraints excluded: chain w residue 251 ASN Chi-restraints excluded: chain w residue 294 ILE Chi-restraints excluded: chain w residue 302 VAL Chi-restraints excluded: chain w residue 311 VAL Chi-restraints excluded: chain w residue 321 PHE Chi-restraints excluded: chain w residue 327 ASN Chi-restraints excluded: chain w residue 360 THR Chi-restraints excluded: chain w residue 380 THR Chi-restraints excluded: chain w residue 382 VAL Chi-restraints excluded: chain X residue 21 LEU Chi-restraints excluded: chain X residue 24 SER Chi-restraints excluded: chain X residue 72 ILE Chi-restraints excluded: chain X residue 109 THR Chi-restraints excluded: chain X residue 243 GLU Chi-restraints excluded: chain X residue 264 TYR Chi-restraints excluded: chain X residue 287 MET Chi-restraints excluded: chain X residue 360 THR Chi-restraints excluded: chain l residue 72 ILE Chi-restraints excluded: chain l residue 83 VAL Chi-restraints excluded: chain l residue 85 VAL Chi-restraints excluded: chain l residue 92 GLU Chi-restraints excluded: chain l residue 161 SER Chi-restraints excluded: chain l residue 187 VAL Chi-restraints excluded: chain l residue 230 THR Chi-restraints excluded: chain l residue 302 VAL Chi-restraints excluded: chain l residue 354 TYR Chi-restraints excluded: chain l residue 360 THR Chi-restraints excluded: chain l residue 371 ARG Chi-restraints excluded: chain l residue 372 VAL Chi-restraints excluded: chain x residue 72 ILE Chi-restraints excluded: chain x residue 79 VAL Chi-restraints excluded: chain x residue 85 VAL Chi-restraints excluded: chain x residue 136 GLN Chi-restraints excluded: chain x residue 251 ASN Chi-restraints excluded: chain x residue 265 ARG Chi-restraints excluded: chain x residue 302 VAL Chi-restraints excluded: chain x residue 360 THR Chi-restraints excluded: chain x residue 380 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1392 random chunks: chunk 1245 optimal weight: 10.0000 chunk 821 optimal weight: 5.9990 chunk 1322 optimal weight: 4.9990 chunk 806 optimal weight: 0.6980 chunk 627 optimal weight: 6.9990 chunk 919 optimal weight: 5.9990 chunk 1386 optimal weight: 0.9980 chunk 1276 optimal weight: 5.9990 chunk 1104 optimal weight: 3.9990 chunk 114 optimal weight: 7.9990 chunk 852 optimal weight: 9.9990 overall best weight: 3.3386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** M 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 367 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 367 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 11 ASN ** L 367 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 158 GLN ** P 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 94 GLN ** D 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 79 GLN ** 0 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 63 ASN ** q 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 154 ASN ** s 298 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 77 GLN ** t 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 269 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 298 HIS ** j 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 333 ASN v 251 ASN ** v 298 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 347 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 350 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 77 GLN ** w 350 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 298 HIS Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8089 moved from start: 0.4024 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.052 109674 Z= 0.257 Angle : 0.647 11.220 149184 Z= 0.331 Chirality : 0.046 0.263 16854 Planarity : 0.004 0.058 19680 Dihedral : 5.668 64.380 15324 Min Nonbonded Distance : 2.110 Molprobity Statistics. All-atom Clashscore : 12.17 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.84 % Favored : 90.16 % Rotamer: Outliers : 3.89 % Allowed : 18.75 % Favored : 77.37 % 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: -2.59 (0.07), residues: 14124 helix: -0.59 (0.09), residues: 3564 sheet: -1.98 (0.10), residues: 2670 loop : -2.21 (0.07), residues: 7890 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.001 TRP g 188 HIS 0.007 0.001 HIS v 298 PHE 0.032 0.002 PHE j 321 TYR 0.024 0.001 TYR 5 38 ARG 0.009 0.001 ARG 2 66 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28248 Ramachandran restraints generated. 14124 Oldfield, 0 Emsley, 14124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28248 Ramachandran restraints generated. 14124 Oldfield, 0 Emsley, 14124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2500 residues out of total 11064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 430 poor density : 2070 time to evaluate : 7.815 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: G 124 GLN cc_start: 0.6887 (pt0) cc_final: 0.6540 (pp30) REVERT: G 306 ILE cc_start: 0.8328 (mm) cc_final: 0.7934 (mm) REVERT: M 48 SER cc_start: 0.8035 (m) cc_final: 0.7743 (p) REVERT: M 108 LYS cc_start: 0.8773 (ptmt) cc_final: 0.8243 (ptmm) REVERT: M 150 VAL cc_start: 0.8766 (OUTLIER) cc_final: 0.8512 (t) REVERT: H 355 TRP cc_start: 0.7827 (m100) cc_final: 0.7427 (m100) REVERT: I 137 GLN cc_start: 0.8240 (OUTLIER) cc_final: 0.7660 (tt0) REVERT: I 306 ILE cc_start: 0.8309 (mm) cc_final: 0.7976 (mm) REVERT: I 322 MET cc_start: 0.7212 (ttm) cc_final: 0.6815 (mtp) REVERT: J 306 ILE cc_start: 0.8319 (mm) cc_final: 0.7949 (mm) REVERT: K 291 MET cc_start: 0.8561 (mtp) cc_final: 0.8274 (mtm) REVERT: L 53 LYS cc_start: 0.7969 (pttm) cc_final: 0.7673 (ptmm) REVERT: L 192 THR cc_start: 0.7224 (t) cc_final: 0.6763 (m) REVERT: L 270 ARG cc_start: 0.8860 (OUTLIER) cc_final: 0.7663 (mmm160) REVERT: N 103 LEU cc_start: 0.8256 (OUTLIER) cc_final: 0.7908 (pp) REVERT: O 43 MET cc_start: 0.8418 (OUTLIER) cc_final: 0.7978 (ptm) REVERT: P 48 SER cc_start: 0.8002 (m) cc_final: 0.7740 (p) REVERT: P 108 LYS cc_start: 0.8636 (ptmm) cc_final: 0.8267 (ptmm) REVERT: Q 103 LEU cc_start: 0.8107 (OUTLIER) cc_final: 0.7760 (pp) REVERT: Q 139 ARG cc_start: 0.7145 (ptp90) cc_final: 0.6634 (ptt-90) REVERT: R 162 MET cc_start: 0.8420 (tmm) cc_final: 0.8060 (tmm) REVERT: B 92 ARG cc_start: 0.8269 (OUTLIER) cc_final: 0.6284 (ptp-170) REVERT: C 54 ASP cc_start: 0.8182 (t0) cc_final: 0.7966 (t0) REVERT: E 28 LEU cc_start: 0.7332 (tt) cc_final: 0.6515 (mt) REVERT: E 95 THR cc_start: 0.9275 (p) cc_final: 0.9024 (t) REVERT: E 99 SER cc_start: 0.8080 (t) cc_final: 0.7835 (p) REVERT: S 50 THR cc_start: 0.6999 (m) cc_final: 0.6386 (t) REVERT: S 73 TYR cc_start: 0.8879 (m-80) cc_final: 0.7969 (m-80) REVERT: S 171 LYS cc_start: 0.8321 (mmtt) cc_final: 0.7611 (ttpt) REVERT: S 281 VAL cc_start: 0.9115 (m) cc_final: 0.8480 (p) REVERT: 0 63 ASN cc_start: 0.8729 (p0) cc_final: 0.8405 (p0) REVERT: 0 159 LEU cc_start: 0.9339 (mt) cc_final: 0.8759 (mt) REVERT: m 153 ILE cc_start: 0.9312 (mm) cc_final: 0.9052 (mm) REVERT: m 166 LEU cc_start: 0.8829 (OUTLIER) cc_final: 0.8220 (mp) REVERT: n 139 ARG cc_start: 0.8266 (mtp180) cc_final: 0.7701 (mtp85) REVERT: n 153 ILE cc_start: 0.9405 (mm) cc_final: 0.9072 (mt) REVERT: o 51 MET cc_start: 0.8336 (mmt) cc_final: 0.8129 (mmt) REVERT: 2 154 ASN cc_start: 0.7946 (t0) cc_final: 0.7714 (m-40) REVERT: p 139 ARG cc_start: 0.8243 (mtp180) cc_final: 0.7407 (mtp85) REVERT: p 153 ILE cc_start: 0.8874 (mm) cc_final: 0.8619 (mm) REVERT: p 166 LEU cc_start: 0.8740 (OUTLIER) cc_final: 0.8403 (mp) REVERT: 3 159 LEU cc_start: 0.9310 (mt) cc_final: 0.8707 (mt) REVERT: q 139 ARG cc_start: 0.8282 (mtp180) cc_final: 0.7665 (mtp85) REVERT: 5 39 ARG cc_start: 0.7988 (ttt-90) cc_final: 0.7779 (ttt180) REVERT: 5 63 ASN cc_start: 0.8101 (p0) cc_final: 0.7881 (p0) REVERT: 5 159 LEU cc_start: 0.9567 (mt) cc_final: 0.9262 (tp) REVERT: g 99 ILE cc_start: 0.9182 (OUTLIER) cc_final: 0.8592 (pt) REVERT: g 112 GLN cc_start: 0.8477 (mp10) cc_final: 0.8245 (mp10) REVERT: g 371 ARG cc_start: 0.8973 (OUTLIER) cc_final: 0.7910 (ptm-80) REVERT: s 73 TYR cc_start: 0.8989 (m-10) cc_final: 0.8723 (m-80) REVERT: s 85 VAL cc_start: 0.8916 (OUTLIER) cc_final: 0.8649 (m) REVERT: s 327 ASN cc_start: 0.8473 (t0) cc_final: 0.8228 (t0) REVERT: T 73 TYR cc_start: 0.8875 (m-80) cc_final: 0.8621 (m-80) REVERT: T 129 VAL cc_start: 0.9173 (OUTLIER) cc_final: 0.8969 (m) REVERT: T 137 GLN cc_start: 0.8592 (tp40) cc_final: 0.8039 (tp40) REVERT: T 281 VAL cc_start: 0.9290 (m) cc_final: 0.8919 (p) REVERT: T 291 MET cc_start: 0.8029 (mmm) cc_final: 0.7458 (mmm) REVERT: h 99 ILE cc_start: 0.9190 (OUTLIER) cc_final: 0.8343 (pt) REVERT: h 112 GLN cc_start: 0.8508 (mp10) cc_final: 0.8179 (mp10) REVERT: h 350 GLN cc_start: 0.7387 (OUTLIER) cc_final: 0.7121 (pt0) REVERT: t 85 VAL cc_start: 0.8913 (OUTLIER) cc_final: 0.8648 (m) REVERT: U 281 VAL cc_start: 0.9146 (m) cc_final: 0.8862 (p) REVERT: i 99 ILE cc_start: 0.9167 (OUTLIER) cc_final: 0.8775 (pt) REVERT: i 143 MET cc_start: 0.8654 (mtm) cc_final: 0.8419 (mtm) REVERT: i 175 SER cc_start: 0.8139 (OUTLIER) cc_final: 0.7798 (t) REVERT: i 350 GLN cc_start: 0.7351 (OUTLIER) cc_final: 0.7034 (pt0) REVERT: i 371 ARG cc_start: 0.8964 (OUTLIER) cc_final: 0.7977 (ptm-80) REVERT: u 85 VAL cc_start: 0.9057 (OUTLIER) cc_final: 0.8767 (m) REVERT: u 287 MET cc_start: 0.8112 (tmm) cc_final: 0.7498 (tmm) REVERT: V 50 THR cc_start: 0.7054 (m) cc_final: 0.6527 (t) REVERT: V 73 TYR cc_start: 0.8841 (m-80) cc_final: 0.8012 (m-80) REVERT: V 75 ARG cc_start: 0.7602 (tpt170) cc_final: 0.7297 (tpt90) REVERT: V 171 LYS cc_start: 0.8369 (mmtt) cc_final: 0.7606 (ttpt) REVERT: V 220 SER cc_start: 0.8598 (t) cc_final: 0.8249 (p) REVERT: V 270 ARG cc_start: 0.8682 (ttm-80) cc_final: 0.8410 (ttm-80) REVERT: V 281 VAL cc_start: 0.9039 (m) cc_final: 0.8679 (p) REVERT: j 99 ILE cc_start: 0.9235 (OUTLIER) cc_final: 0.8853 (pt) REVERT: j 312 LYS cc_start: 0.8244 (tppt) cc_final: 0.8006 (tppp) REVERT: j 371 ARG cc_start: 0.8956 (OUTLIER) cc_final: 0.7908 (ptm-80) REVERT: v 85 VAL cc_start: 0.8959 (OUTLIER) cc_final: 0.8691 (m) REVERT: v 347 GLN cc_start: 0.8136 (mm110) cc_final: 0.7754 (mm-40) REVERT: W 171 LYS cc_start: 0.8246 (mmpt) cc_final: 0.7579 (ttpp) REVERT: W 270 ARG cc_start: 0.8833 (ttm-80) cc_final: 0.8524 (ttm-80) REVERT: W 281 VAL cc_start: 0.9174 (m) cc_final: 0.8817 (p) REVERT: W 291 MET cc_start: 0.7941 (mmm) cc_final: 0.7603 (mmm) REVERT: k 112 GLN cc_start: 0.8451 (mp10) cc_final: 0.8074 (mp10) REVERT: k 312 LYS cc_start: 0.8648 (tppp) cc_final: 0.8289 (tppp) REVERT: w 85 VAL cc_start: 0.8925 (OUTLIER) cc_final: 0.8658 (m) REVERT: X 75 ARG cc_start: 0.7723 (tpt90) cc_final: 0.7465 (tpt90) REVERT: X 281 VAL cc_start: 0.9224 (m) cc_final: 0.8901 (p) REVERT: l 143 MET cc_start: 0.8628 (mtm) cc_final: 0.8389 (mtm) REVERT: x 85 VAL cc_start: 0.8933 (OUTLIER) cc_final: 0.8693 (m) outliers start: 430 outliers final: 374 residues processed: 2340 average time/residue: 0.8817 time to fit residues: 3611.8799 Evaluate side-chains 2432 residues out of total 11064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 400 poor density : 2032 time to evaluate : 8.426 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 VAL Chi-restraints excluded: chain A residue 52 GLU Chi-restraints excluded: chain A residue 65 ARG Chi-restraints excluded: chain A residue 77 ASP Chi-restraints excluded: chain A residue 92 ARG Chi-restraints excluded: chain A residue 117 LEU Chi-restraints excluded: chain A residue 122 VAL Chi-restraints excluded: chain G residue 7 VAL Chi-restraints excluded: chain G residue 32 VAL Chi-restraints excluded: chain G residue 79 VAL Chi-restraints excluded: chain G residue 80 ILE Chi-restraints excluded: chain G residue 81 VAL Chi-restraints excluded: chain G residue 141 THR Chi-restraints excluded: chain G residue 236 VAL Chi-restraints excluded: chain G residue 239 LEU Chi-restraints excluded: chain G residue 334 PHE Chi-restraints excluded: chain M residue 3 ILE Chi-restraints excluded: chain M residue 102 THR Chi-restraints excluded: chain M residue 106 LEU Chi-restraints excluded: chain M residue 127 VAL Chi-restraints excluded: chain M residue 150 VAL Chi-restraints excluded: chain H residue 7 VAL Chi-restraints excluded: chain H residue 79 VAL Chi-restraints excluded: chain H residue 80 ILE Chi-restraints excluded: chain H residue 239 LEU Chi-restraints excluded: chain H residue 334 PHE Chi-restraints excluded: chain H residue 337 TYR Chi-restraints excluded: chain I residue 18 THR Chi-restraints excluded: chain I residue 79 VAL Chi-restraints excluded: chain I residue 80 ILE Chi-restraints excluded: chain I residue 137 GLN Chi-restraints excluded: chain I residue 211 THR Chi-restraints excluded: chain I residue 334 PHE Chi-restraints excluded: chain I residue 372 VAL Chi-restraints excluded: chain J residue 79 VAL Chi-restraints excluded: chain J residue 80 ILE Chi-restraints excluded: chain J residue 81 VAL Chi-restraints excluded: chain J residue 141 THR Chi-restraints excluded: chain J residue 236 VAL Chi-restraints excluded: chain J residue 239 LEU Chi-restraints excluded: chain J residue 334 PHE Chi-restraints excluded: chain J residue 348 LEU Chi-restraints excluded: chain K residue 18 THR Chi-restraints excluded: chain K residue 79 VAL Chi-restraints excluded: chain K residue 80 ILE Chi-restraints excluded: chain K residue 81 VAL Chi-restraints excluded: chain K residue 236 VAL Chi-restraints excluded: chain K residue 239 LEU Chi-restraints excluded: chain K residue 334 PHE Chi-restraints excluded: chain K residue 355 TRP Chi-restraints excluded: chain L residue 18 THR Chi-restraints excluded: chain L residue 80 ILE Chi-restraints excluded: chain L residue 236 VAL Chi-restraints excluded: chain L residue 264 TYR Chi-restraints excluded: chain L residue 270 ARG Chi-restraints excluded: chain L residue 334 PHE Chi-restraints excluded: chain L residue 337 TYR Chi-restraints excluded: chain L residue 372 VAL Chi-restraints excluded: chain N residue 3 ILE Chi-restraints excluded: chain N residue 17 VAL Chi-restraints excluded: chain N residue 102 THR Chi-restraints excluded: chain N residue 103 LEU Chi-restraints excluded: chain N residue 106 LEU Chi-restraints excluded: chain N residue 107 LEU Chi-restraints excluded: chain N residue 127 VAL Chi-restraints excluded: chain O residue 17 VAL Chi-restraints excluded: chain O residue 43 MET Chi-restraints excluded: chain O residue 102 THR Chi-restraints excluded: chain O residue 106 LEU Chi-restraints excluded: chain O residue 127 VAL Chi-restraints excluded: chain P residue 3 ILE Chi-restraints excluded: chain P residue 17 VAL Chi-restraints excluded: chain P residue 35 THR Chi-restraints excluded: chain P residue 102 THR Chi-restraints excluded: chain P residue 106 LEU Chi-restraints excluded: chain P residue 127 VAL Chi-restraints excluded: chain Q residue 3 ILE Chi-restraints excluded: chain Q residue 17 VAL Chi-restraints excluded: chain Q residue 102 THR Chi-restraints excluded: chain Q residue 103 LEU Chi-restraints excluded: chain Q residue 106 LEU Chi-restraints excluded: chain Q residue 127 VAL Chi-restraints excluded: chain R residue 17 VAL Chi-restraints excluded: chain R residue 102 THR Chi-restraints excluded: chain R residue 106 LEU Chi-restraints excluded: chain R residue 127 VAL Chi-restraints excluded: chain B residue 52 GLU Chi-restraints excluded: chain B residue 92 ARG Chi-restraints excluded: chain B residue 117 LEU Chi-restraints excluded: chain C residue 43 SER Chi-restraints excluded: chain C residue 49 LEU Chi-restraints excluded: chain C residue 77 ASP Chi-restraints excluded: chain C residue 117 LEU Chi-restraints excluded: chain D residue 49 LEU Chi-restraints excluded: chain D residue 52 GLU Chi-restraints excluded: chain D residue 77 ASP Chi-restraints excluded: chain D residue 122 VAL Chi-restraints excluded: chain D residue 126 GLU Chi-restraints excluded: chain E residue 52 GLU Chi-restraints excluded: chain E residue 77 ASP Chi-restraints excluded: chain F residue 43 SER Chi-restraints excluded: chain F residue 77 ASP Chi-restraints excluded: chain F residue 117 LEU Chi-restraints excluded: chain F residue 142 ASP Chi-restraints excluded: chain S residue 21 LEU Chi-restraints excluded: chain S residue 72 ILE Chi-restraints excluded: chain S residue 176 LYS Chi-restraints excluded: chain S residue 187 VAL Chi-restraints excluded: chain S residue 244 THR Chi-restraints excluded: chain S residue 341 ASP Chi-restraints excluded: chain S residue 360 THR Chi-restraints excluded: chain S residue 372 VAL Chi-restraints excluded: chain S residue 376 ASP Chi-restraints excluded: chain a residue 50 ASP Chi-restraints excluded: chain a residue 56 MET Chi-restraints excluded: chain a residue 59 LYS Chi-restraints excluded: chain a residue 147 VAL Chi-restraints excluded: chain 0 residue 28 LEU Chi-restraints excluded: chain 0 residue 35 THR Chi-restraints excluded: chain 0 residue 43 MET Chi-restraints excluded: chain 0 residue 88 SER Chi-restraints excluded: chain 0 residue 129 VAL Chi-restraints excluded: chain e residue 25 SER Chi-restraints excluded: chain e residue 50 ASP Chi-restraints excluded: chain e residue 84 VAL Chi-restraints excluded: chain e residue 141 VAL Chi-restraints excluded: chain e residue 147 VAL Chi-restraints excluded: chain d residue 8 THR Chi-restraints excluded: chain d residue 50 ASP Chi-restraints excluded: chain d residue 114 ASP Chi-restraints excluded: chain d residue 147 VAL Chi-restraints excluded: chain m residue 63 ASN Chi-restraints excluded: chain m residue 84 VAL Chi-restraints excluded: chain m residue 127 VAL Chi-restraints excluded: chain m residue 141 VAL Chi-restraints excluded: chain m residue 147 VAL Chi-restraints excluded: chain m residue 166 LEU Chi-restraints excluded: chain b residue 8 THR Chi-restraints excluded: chain b residue 50 ASP Chi-restraints excluded: chain b residue 56 MET Chi-restraints excluded: chain b residue 84 VAL Chi-restraints excluded: chain b residue 147 VAL Chi-restraints excluded: chain n residue 49 ILE Chi-restraints excluded: chain n residue 50 ASP Chi-restraints excluded: chain n residue 63 ASN Chi-restraints excluded: chain n residue 84 VAL Chi-restraints excluded: chain n residue 127 VAL Chi-restraints excluded: chain n residue 147 VAL Chi-restraints excluded: chain 1 residue 6 THR Chi-restraints excluded: chain 1 residue 35 THR Chi-restraints excluded: chain 1 residue 106 LEU Chi-restraints excluded: chain c residue 10 THR Chi-restraints excluded: chain c residue 50 ASP Chi-restraints excluded: chain c residue 114 ASP Chi-restraints excluded: chain c residue 147 VAL Chi-restraints excluded: chain o residue 50 ASP Chi-restraints excluded: chain o residue 63 ASN Chi-restraints excluded: chain o residue 84 VAL Chi-restraints excluded: chain o residue 147 VAL Chi-restraints excluded: chain 2 residue 35 THR Chi-restraints excluded: chain 2 residue 49 ILE Chi-restraints excluded: chain 2 residue 63 ASN Chi-restraints excluded: chain 2 residue 75 LEU Chi-restraints excluded: chain 2 residue 129 VAL Chi-restraints excluded: chain p residue 63 ASN Chi-restraints excluded: chain p residue 84 VAL Chi-restraints excluded: chain p residue 127 VAL Chi-restraints excluded: chain p residue 147 VAL Chi-restraints excluded: chain p residue 166 LEU Chi-restraints excluded: chain 3 residue 3 ILE Chi-restraints excluded: chain 3 residue 35 THR Chi-restraints excluded: chain 3 residue 43 MET Chi-restraints excluded: chain 3 residue 63 ASN Chi-restraints excluded: chain 3 residue 71 ASN Chi-restraints excluded: chain 3 residue 88 SER Chi-restraints excluded: chain 3 residue 127 VAL Chi-restraints excluded: chain q residue 50 ASP Chi-restraints excluded: chain q residue 54 GLU Chi-restraints excluded: chain q residue 63 ASN Chi-restraints excluded: chain q residue 84 VAL Chi-restraints excluded: chain q residue 127 VAL Chi-restraints excluded: chain q residue 147 VAL Chi-restraints excluded: chain 4 residue 35 THR Chi-restraints excluded: chain f residue 50 ASP Chi-restraints excluded: chain f residue 114 ASP Chi-restraints excluded: chain f residue 147 VAL Chi-restraints excluded: chain r residue 50 ASP Chi-restraints excluded: chain r residue 51 MET Chi-restraints excluded: chain r residue 54 GLU Chi-restraints excluded: chain r residue 63 ASN Chi-restraints excluded: chain r residue 147 VAL Chi-restraints excluded: chain r residue 156 VAL Chi-restraints excluded: chain 5 residue 9 ASN Chi-restraints excluded: chain 5 residue 35 THR Chi-restraints excluded: chain 5 residue 122 GLU Chi-restraints excluded: chain 5 residue 129 VAL Chi-restraints excluded: chain g residue 25 SER Chi-restraints excluded: chain g residue 40 SER Chi-restraints excluded: chain g residue 72 ILE Chi-restraints excluded: chain g residue 85 VAL Chi-restraints excluded: chain g residue 92 GLU Chi-restraints excluded: chain g residue 99 ILE Chi-restraints excluded: chain g residue 157 ASP Chi-restraints excluded: chain g residue 176 LYS Chi-restraints excluded: chain g residue 257 THR Chi-restraints excluded: chain g residue 294 ILE Chi-restraints excluded: chain g residue 302 VAL Chi-restraints excluded: chain g residue 360 THR Chi-restraints excluded: chain g residue 371 ARG Chi-restraints excluded: chain s residue 34 THR Chi-restraints excluded: chain s residue 72 ILE Chi-restraints excluded: chain s residue 85 VAL Chi-restraints excluded: chain s residue 185 VAL Chi-restraints excluded: chain s residue 302 VAL Chi-restraints excluded: chain s residue 360 THR Chi-restraints excluded: chain s residue 380 THR Chi-restraints excluded: chain T residue 21 LEU Chi-restraints excluded: chain T residue 72 ILE Chi-restraints excluded: chain T residue 109 THR Chi-restraints excluded: chain T residue 129 VAL Chi-restraints excluded: chain T residue 187 VAL Chi-restraints excluded: chain T residue 244 THR Chi-restraints excluded: chain T residue 341 ASP Chi-restraints excluded: chain T residue 360 THR Chi-restraints excluded: chain T residue 375 THR Chi-restraints excluded: chain T residue 376 ASP Chi-restraints excluded: chain h residue 40 SER Chi-restraints excluded: chain h residue 47 VAL Chi-restraints excluded: chain h residue 50 THR Chi-restraints excluded: chain h residue 72 ILE Chi-restraints excluded: chain h residue 85 VAL Chi-restraints excluded: chain h residue 99 ILE Chi-restraints excluded: chain h residue 146 LEU Chi-restraints excluded: chain h residue 157 ASP Chi-restraints excluded: chain h residue 161 SER Chi-restraints excluded: chain h residue 175 SER Chi-restraints excluded: chain h residue 176 LYS Chi-restraints excluded: chain h residue 258 ILE Chi-restraints excluded: chain h residue 294 ILE Chi-restraints excluded: chain h residue 350 GLN Chi-restraints excluded: chain h residue 360 THR Chi-restraints excluded: chain h residue 373 GLU Chi-restraints excluded: chain h residue 375 THR Chi-restraints excluded: chain t residue 9 VAL Chi-restraints excluded: chain t residue 34 THR Chi-restraints excluded: chain t residue 72 ILE Chi-restraints excluded: chain t residue 79 VAL Chi-restraints excluded: chain t residue 85 VAL Chi-restraints excluded: chain t residue 185 VAL Chi-restraints excluded: chain t residue 251 ASN Chi-restraints excluded: chain t residue 294 ILE Chi-restraints excluded: chain t residue 302 VAL Chi-restraints excluded: chain t residue 307 THR Chi-restraints excluded: chain t residue 321 PHE Chi-restraints excluded: chain t residue 360 THR Chi-restraints excluded: chain t residue 362 VAL Chi-restraints excluded: chain t residue 380 THR Chi-restraints excluded: chain t residue 382 VAL Chi-restraints excluded: chain U residue 21 LEU Chi-restraints excluded: chain U residue 24 SER Chi-restraints excluded: chain U residue 72 ILE Chi-restraints excluded: chain U residue 109 THR Chi-restraints excluded: chain U residue 243 GLU Chi-restraints excluded: chain U residue 264 TYR Chi-restraints excluded: chain U residue 302 VAL Chi-restraints excluded: chain U residue 341 ASP Chi-restraints excluded: chain U residue 360 THR Chi-restraints excluded: chain U residue 372 VAL Chi-restraints excluded: chain U residue 376 ASP Chi-restraints excluded: chain i residue 40 SER Chi-restraints excluded: chain i residue 72 ILE Chi-restraints excluded: chain i residue 83 VAL Chi-restraints excluded: chain i residue 85 VAL Chi-restraints excluded: chain i residue 92 GLU Chi-restraints excluded: chain i residue 99 ILE Chi-restraints excluded: chain i residue 157 ASP Chi-restraints excluded: chain i residue 161 SER Chi-restraints excluded: chain i residue 175 SER Chi-restraints excluded: chain i residue 187 VAL Chi-restraints excluded: chain i residue 230 THR Chi-restraints excluded: chain i residue 302 VAL Chi-restraints excluded: chain i residue 306 ILE Chi-restraints excluded: chain i residue 350 GLN Chi-restraints excluded: chain i residue 360 THR Chi-restraints excluded: chain i residue 371 ARG Chi-restraints excluded: chain i residue 372 VAL Chi-restraints excluded: chain u residue 34 THR Chi-restraints excluded: chain u residue 72 ILE Chi-restraints excluded: chain u residue 85 VAL Chi-restraints excluded: chain u residue 181 VAL Chi-restraints excluded: chain u residue 232 THR Chi-restraints excluded: chain u residue 251 ASN Chi-restraints excluded: chain u residue 302 VAL Chi-restraints excluded: chain u residue 327 ASN Chi-restraints excluded: chain u residue 360 THR Chi-restraints excluded: chain u residue 362 VAL Chi-restraints excluded: chain u residue 380 THR Chi-restraints excluded: chain V residue 9 VAL Chi-restraints excluded: chain V residue 21 LEU Chi-restraints excluded: chain V residue 72 ILE Chi-restraints excluded: chain V residue 176 LYS Chi-restraints excluded: chain V residue 187 VAL Chi-restraints excluded: chain V residue 244 THR Chi-restraints excluded: chain V residue 264 TYR Chi-restraints excluded: chain V residue 360 THR Chi-restraints excluded: chain V residue 372 VAL Chi-restraints excluded: chain V residue 376 ASP Chi-restraints excluded: chain j residue 72 ILE Chi-restraints excluded: chain j residue 85 VAL Chi-restraints excluded: chain j residue 92 GLU Chi-restraints excluded: chain j residue 99 ILE Chi-restraints excluded: chain j residue 157 ASP Chi-restraints excluded: chain j residue 176 LYS Chi-restraints excluded: chain j residue 220 SER Chi-restraints excluded: chain j residue 257 THR Chi-restraints excluded: chain j residue 294 ILE Chi-restraints excluded: chain j residue 302 VAL Chi-restraints excluded: chain j residue 306 ILE Chi-restraints excluded: chain j residue 371 ARG Chi-restraints excluded: chain j residue 373 GLU Chi-restraints excluded: chain v residue 34 THR Chi-restraints excluded: chain v residue 72 ILE Chi-restraints excluded: chain v residue 85 VAL Chi-restraints excluded: chain v residue 251 ASN Chi-restraints excluded: chain v residue 266 LEU Chi-restraints excluded: chain v residue 302 VAL Chi-restraints excluded: chain v residue 309 THR Chi-restraints excluded: chain v residue 311 VAL Chi-restraints excluded: chain v residue 360 THR Chi-restraints excluded: chain v residue 380 THR Chi-restraints excluded: chain v residue 382 VAL Chi-restraints excluded: chain W residue 9 VAL Chi-restraints excluded: chain W residue 21 LEU Chi-restraints excluded: chain W residue 72 ILE Chi-restraints excluded: chain W residue 109 THR Chi-restraints excluded: chain W residue 187 VAL Chi-restraints excluded: chain W residue 244 THR Chi-restraints excluded: chain W residue 264 TYR Chi-restraints excluded: chain W residue 335 GLU Chi-restraints excluded: chain W residue 341 ASP Chi-restraints excluded: chain W residue 360 THR Chi-restraints excluded: chain W residue 372 VAL Chi-restraints excluded: chain W residue 376 ASP Chi-restraints excluded: chain k residue 40 SER Chi-restraints excluded: chain k residue 47 VAL Chi-restraints excluded: chain k residue 72 ILE Chi-restraints excluded: chain k residue 146 LEU Chi-restraints excluded: chain k residue 157 ASP Chi-restraints excluded: chain k residue 161 SER Chi-restraints excluded: chain k residue 175 SER Chi-restraints excluded: chain k residue 176 LYS Chi-restraints excluded: chain k residue 180 MET Chi-restraints excluded: chain k residue 258 ILE Chi-restraints excluded: chain k residue 315 THR Chi-restraints excluded: chain k residue 350 GLN Chi-restraints excluded: chain k residue 360 THR Chi-restraints excluded: chain k residue 373 GLU Chi-restraints excluded: chain k residue 375 THR Chi-restraints excluded: chain w residue 34 THR Chi-restraints excluded: chain w residue 72 ILE Chi-restraints excluded: chain w residue 85 VAL Chi-restraints excluded: chain w residue 185 VAL Chi-restraints excluded: chain w residue 251 ASN Chi-restraints excluded: chain w residue 294 ILE Chi-restraints excluded: chain w residue 302 VAL Chi-restraints excluded: chain w residue 311 VAL Chi-restraints excluded: chain w residue 321 PHE Chi-restraints excluded: chain w residue 327 ASN Chi-restraints excluded: chain w residue 360 THR Chi-restraints excluded: chain w residue 362 VAL Chi-restraints excluded: chain w residue 380 THR Chi-restraints excluded: chain w residue 382 VAL Chi-restraints excluded: chain X residue 21 LEU Chi-restraints excluded: chain X residue 24 SER Chi-restraints excluded: chain X residue 72 ILE Chi-restraints excluded: chain X residue 243 GLU Chi-restraints excluded: chain X residue 264 TYR Chi-restraints excluded: chain X residue 287 MET Chi-restraints excluded: chain X residue 360 THR Chi-restraints excluded: chain l residue 72 ILE Chi-restraints excluded: chain l residue 83 VAL Chi-restraints excluded: chain l residue 85 VAL Chi-restraints excluded: chain l residue 92 GLU Chi-restraints excluded: chain l residue 161 SER Chi-restraints excluded: chain l residue 162 THR Chi-restraints excluded: chain l residue 187 VAL Chi-restraints excluded: chain l residue 230 THR Chi-restraints excluded: chain l residue 302 VAL Chi-restraints excluded: chain l residue 354 TYR Chi-restraints excluded: chain l residue 371 ARG Chi-restraints excluded: chain l residue 372 VAL Chi-restraints excluded: chain x residue 72 ILE Chi-restraints excluded: chain x residue 79 VAL Chi-restraints excluded: chain x residue 85 VAL Chi-restraints excluded: chain x residue 136 GLN Chi-restraints excluded: chain x residue 251 ASN Chi-restraints excluded: chain x residue 265 ARG Chi-restraints excluded: chain x residue 302 VAL Chi-restraints excluded: chain x residue 360 THR Chi-restraints excluded: chain x residue 380 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1392 random chunks: chunk 677 optimal weight: 2.9990 chunk 877 optimal weight: 9.9990 chunk 1176 optimal weight: 3.9990 chunk 338 optimal weight: 9.9990 chunk 1018 optimal weight: 7.9990 chunk 163 optimal weight: 6.9990 chunk 306 optimal weight: 0.9980 chunk 1106 optimal weight: 6.9990 chunk 462 optimal weight: 0.3980 chunk 1135 optimal weight: 1.9990 chunk 140 optimal weight: 3.9990 overall best weight: 2.0786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** M 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 186 GLN ** H 367 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 367 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 367 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 158 GLN ** P 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 94 GLN ** D 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 79 GLN ** 0 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 11 ASN s 251 ASN ** s 298 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 77 GLN ** t 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 298 HIS j 333 ASN v 251 ASN ** v 298 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 347 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 350 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 350 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3322 r_free = 0.3322 target = 0.130785 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 53)----------------| | r_work = 0.3178 r_free = 0.3178 target = 0.119896 restraints weight = 156068.302| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.3188 r_free = 0.3188 target = 0.120646 restraints weight = 123205.427| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 37)----------------| | r_work = 0.3193 r_free = 0.3193 target = 0.121101 restraints weight = 97730.427| |-----------------------------------------------------------------------------| r_work (final): 0.3190 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8099 moved from start: 0.4031 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.134 109674 Z= 0.250 Angle : 0.700 59.200 149184 Z= 0.377 Chirality : 0.046 0.864 16854 Planarity : 0.004 0.074 19680 Dihedral : 5.672 64.376 15324 Min Nonbonded Distance : 1.864 Molprobity Statistics. All-atom Clashscore : 12.81 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.83 % Favored : 90.17 % Rotamer: Outliers : 3.92 % Allowed : 18.96 % Favored : 77.11 % Cbeta Deviations : 0.02 % 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: -2.58 (0.07), residues: 14124 helix: -0.58 (0.09), residues: 3564 sheet: -1.97 (0.10), residues: 2670 loop : -2.21 (0.07), residues: 7890 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.001 TRP T 378 HIS 0.006 0.001 HIS i 298 PHE 0.030 0.002 PHE j 321 TYR 0.023 0.001 TYR 5 38 ARG 0.012 0.000 ARG w 260 =============================================================================== Job complete usr+sys time: 47618.77 seconds wall clock time: 817 minutes 24.41 seconds (49044.41 seconds total)