Starting phenix.real_space_refine (version: dev) on Thu Feb 23 10:17:36 2023 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6l7a_0841/02_2023/6l7a_0841.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6l7a_0841/02_2023/6l7a_0841.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.38 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6l7a_0841/02_2023/6l7a_0841.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6l7a_0841/02_2023/6l7a_0841.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6l7a_0841/02_2023/6l7a_0841.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6l7a_0841/02_2023/6l7a_0841.pdb" } resolution = 3.38 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.007 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 Process input model Symmetric amino acids flipped Residue "A ASP 23": "OD1" <-> "OD2" Residue "A ASP 43": "OD1" <-> "OD2" Residue "A GLU 44": "OE1" <-> "OE2" Residue "A GLU 82": "OE1" <-> "OE2" Residue "A TYR 152": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 184": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 192": "NH1" <-> "NH2" Residue "A PHE 193": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 195": "OD1" <-> "OD2" Residue "A GLU 203": "OE1" <-> "OE2" Residue "A GLU 244": "OE1" <-> "OE2" Residue "A ASP 248": "OD1" <-> "OD2" Residue "B ASP 23": "OD1" <-> "OD2" Residue "B ASP 43": "OD1" <-> "OD2" Residue "B GLU 44": "OE1" <-> "OE2" Residue "B GLU 82": "OE1" <-> "OE2" Residue "B TYR 152": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 184": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 192": "NH1" <-> "NH2" Residue "B PHE 193": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 195": "OD1" <-> "OD2" Residue "B GLU 203": "OE1" <-> "OE2" Residue "B GLU 244": "OE1" <-> "OE2" Residue "B ASP 248": "OD1" <-> "OD2" Residue "C ASP 23": "OD1" <-> "OD2" Residue "C ASP 43": "OD1" <-> "OD2" Residue "C GLU 44": "OE1" <-> "OE2" Residue "C GLU 82": "OE1" <-> "OE2" Residue "C TYR 152": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 184": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 192": "NH1" <-> "NH2" Residue "C PHE 193": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 195": "OD1" <-> "OD2" Residue "C GLU 203": "OE1" <-> "OE2" Residue "C GLU 244": "OE1" <-> "OE2" Residue "C ASP 248": "OD1" <-> "OD2" Residue "D ASP 23": "OD1" <-> "OD2" Residue "D ASP 43": "OD1" <-> "OD2" Residue "D GLU 44": "OE1" <-> "OE2" Residue "D GLU 82": "OE1" <-> "OE2" Residue "D TYR 152": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 184": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 192": "NH1" <-> "NH2" Residue "D PHE 193": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 195": "OD1" <-> "OD2" Residue "D GLU 203": "OE1" <-> "OE2" Residue "D GLU 244": "OE1" <-> "OE2" Residue "D ASP 248": "OD1" <-> "OD2" Residue "E ASP 23": "OD1" <-> "OD2" Residue "E ASP 43": "OD1" <-> "OD2" Residue "E GLU 44": "OE1" <-> "OE2" Residue "E GLU 82": "OE1" <-> "OE2" Residue "E TYR 152": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 184": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 192": "NH1" <-> "NH2" Residue "E PHE 193": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 195": "OD1" <-> "OD2" Residue "E GLU 203": "OE1" <-> "OE2" Residue "E GLU 244": "OE1" <-> "OE2" Residue "E ASP 248": "OD1" <-> "OD2" Residue "F ASP 23": "OD1" <-> "OD2" Residue "F ASP 43": "OD1" <-> "OD2" Residue "F GLU 44": "OE1" <-> "OE2" Residue "F GLU 82": "OE1" <-> "OE2" Residue "F TYR 152": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 184": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 192": "NH1" <-> "NH2" Residue "F PHE 193": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 195": "OD1" <-> "OD2" Residue "F GLU 203": "OE1" <-> "OE2" Residue "F GLU 244": "OE1" <-> "OE2" Residue "F ASP 248": "OD1" <-> "OD2" Residue "G ASP 23": "OD1" <-> "OD2" Residue "G ASP 43": "OD1" <-> "OD2" Residue "G GLU 44": "OE1" <-> "OE2" Residue "G GLU 82": "OE1" <-> "OE2" Residue "G TYR 152": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 184": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 192": "NH1" <-> "NH2" Residue "G PHE 193": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 195": "OD1" <-> "OD2" Residue "G GLU 203": "OE1" <-> "OE2" Residue "G GLU 244": "OE1" <-> "OE2" Residue "G ASP 248": "OD1" <-> "OD2" Residue "H ASP 23": "OD1" <-> "OD2" Residue "H ASP 43": "OD1" <-> "OD2" Residue "H GLU 44": "OE1" <-> "OE2" Residue "H GLU 82": "OE1" <-> "OE2" Residue "H TYR 152": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 184": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 192": "NH1" <-> "NH2" Residue "H PHE 193": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 195": "OD1" <-> "OD2" Residue "H GLU 203": "OE1" <-> "OE2" Residue "H GLU 244": "OE1" <-> "OE2" Residue "H ASP 248": "OD1" <-> "OD2" Residue "I ASP 23": "OD1" <-> "OD2" Residue "I ASP 43": "OD1" <-> "OD2" Residue "I GLU 44": "OE1" <-> "OE2" Residue "I GLU 82": "OE1" <-> "OE2" Residue "I TYR 152": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 184": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 192": "NH1" <-> "NH2" Residue "I PHE 193": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 195": "OD1" <-> "OD2" Residue "I GLU 203": "OE1" <-> "OE2" Residue "I GLU 244": "OE1" <-> "OE2" Residue "I ASP 248": "OD1" <-> "OD2" Residue "J ARG 8": "NH1" <-> "NH2" Residue "K ARG 8": "NH1" <-> "NH2" Residue "L ARG 8": "NH1" <-> "NH2" Residue "M ARG 8": "NH1" <-> "NH2" Residue "N ARG 8": "NH1" <-> "NH2" Residue "O ARG 8": "NH1" <-> "NH2" Residue "P ARG 8": "NH1" <-> "NH2" Residue "Q ARG 8": "NH1" <-> "NH2" Residue "R ARG 8": "NH1" <-> "NH2" Time to flip residues: 0.07s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-4877/modules/chem_data/mon_lib" Total number of atoms: 19701 Number of models: 1 Model: "" Number of chains: 18 Chain: "A" Number of atoms: 1914 Number of conformers: 1 Conformer: "" Number of residues, atoms: 246, 1914 Classifications: {'peptide': 246} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 233} Chain breaks: 1 Chain: "B" Number of atoms: 1914 Number of conformers: 1 Conformer: "" Number of residues, atoms: 246, 1914 Classifications: {'peptide': 246} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 233} Chain breaks: 1 Chain: "C" Number of atoms: 1914 Number of conformers: 1 Conformer: "" Number of residues, atoms: 246, 1914 Classifications: {'peptide': 246} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 233} Chain breaks: 1 Chain: "D" Number of atoms: 1914 Number of conformers: 1 Conformer: "" Number of residues, atoms: 246, 1914 Classifications: {'peptide': 246} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 233} Chain breaks: 1 Chain: "E" Number of atoms: 1914 Number of conformers: 1 Conformer: "" Number of residues, atoms: 246, 1914 Classifications: {'peptide': 246} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 233} Chain breaks: 1 Chain: "F" Number of atoms: 1914 Number of conformers: 1 Conformer: "" Number of residues, atoms: 246, 1914 Classifications: {'peptide': 246} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 233} Chain breaks: 1 Chain: "G" Number of atoms: 1914 Number of conformers: 1 Conformer: "" Number of residues, atoms: 246, 1914 Classifications: {'peptide': 246} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 233} Chain breaks: 1 Chain: "H" Number of atoms: 1914 Number of conformers: 1 Conformer: "" Number of residues, atoms: 246, 1914 Classifications: {'peptide': 246} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 233} Chain breaks: 1 Chain: "I" Number of atoms: 1914 Number of conformers: 1 Conformer: "" Number of residues, atoms: 246, 1914 Classifications: {'peptide': 246} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 233} Chain breaks: 1 Chain: "J" Number of atoms: 275 Number of conformers: 1 Conformer: "" Number of residues, atoms: 36, 275 Classifications: {'peptide': 36} Link IDs: {'PTRANS': 3, 'TRANS': 32} Chain: "K" Number of atoms: 275 Number of conformers: 1 Conformer: "" Number of residues, atoms: 36, 275 Classifications: {'peptide': 36} Link IDs: {'PTRANS': 3, 'TRANS': 32} Chain: "L" Number of atoms: 275 Number of conformers: 1 Conformer: "" Number of residues, atoms: 36, 275 Classifications: {'peptide': 36} Link IDs: {'PTRANS': 3, 'TRANS': 32} Chain: "M" Number of atoms: 275 Number of conformers: 1 Conformer: "" Number of residues, atoms: 36, 275 Classifications: {'peptide': 36} Link IDs: {'PTRANS': 3, 'TRANS': 32} Chain: "N" Number of atoms: 275 Number of conformers: 1 Conformer: "" Number of residues, atoms: 36, 275 Classifications: {'peptide': 36} Link IDs: {'PTRANS': 3, 'TRANS': 32} Chain: "O" Number of atoms: 275 Number of conformers: 1 Conformer: "" Number of residues, atoms: 36, 275 Classifications: {'peptide': 36} Link IDs: {'PTRANS': 3, 'TRANS': 32} Chain: "P" Number of atoms: 275 Number of conformers: 1 Conformer: "" Number of residues, atoms: 36, 275 Classifications: {'peptide': 36} Link IDs: {'PTRANS': 3, 'TRANS': 32} Chain: "Q" Number of atoms: 275 Number of conformers: 1 Conformer: "" Number of residues, atoms: 36, 275 Classifications: {'peptide': 36} Link IDs: {'PTRANS': 3, 'TRANS': 32} Chain: "R" Number of atoms: 275 Number of conformers: 1 Conformer: "" Number of residues, atoms: 36, 275 Classifications: {'peptide': 36} Link IDs: {'PTRANS': 3, 'TRANS': 32} Time building chain proxies: 11.25, per 1000 atoms: 0.57 Number of scatterers: 19701 At special positions: 0 Unit cell: (134.64, 133.32, 121.44, 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 72 16.00 O 3780 8.00 N 3411 7.00 C 12438 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: 7.74 Conformation dependent library (CDL) restraints added in 3.2 seconds 4968 Ramachandran restraints generated. 2484 Oldfield, 0 Emsley, 2484 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 4680 Finding SS restraints... Secondary structure from input PDB file: 72 helices and 27 sheets defined 33.0% alpha, 136.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 2.12 Creating SS restraints... Processing helix chain 'A' and resid 18 through 26 removed outlier: 4.007A pdb=" N LYS A 22 " --> pdb=" O ALA A 18 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N HIS A 26 " --> pdb=" O LYS A 22 " (cutoff:3.500A) Processing helix chain 'A' and resid 63 through 74 removed outlier: 3.537A pdb=" N MET A 67 " --> pdb=" O SER A 63 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N VAL A 69 " --> pdb=" O THR A 65 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N THR A 70 " --> pdb=" O ALA A 66 " (cutoff:3.500A) Processing helix chain 'A' and resid 85 through 102 removed outlier: 3.678A pdb=" N ILE A 95 " --> pdb=" O ASN A 91 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N GLU A 101 " --> pdb=" O ARG A 97 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ASN A 102 " --> pdb=" O ALA A 98 " (cutoff:3.500A) Processing helix chain 'A' and resid 211 through 234 removed outlier: 3.705A pdb=" N MET A 217 " --> pdb=" O MET A 213 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N THR A 222 " --> pdb=" O SER A 218 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N ILE A 225 " --> pdb=" O GLU A 221 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ILE A 232 " --> pdb=" O ILE A 228 " (cutoff:3.500A) Processing helix chain 'A' and resid 241 through 246 removed outlier: 3.825A pdb=" N GLN A 246 " --> pdb=" O ALA A 243 " (cutoff:3.500A) Processing helix chain 'A' and resid 247 through 256 removed outlier: 3.788A pdb=" N HIS A 255 " --> pdb=" O VAL A 251 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N MET A 256 " --> pdb=" O LYS A 252 " (cutoff:3.500A) Processing helix chain 'B' and resid 18 through 26 removed outlier: 4.007A pdb=" N LYS B 22 " --> pdb=" O ALA B 18 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N HIS B 26 " --> pdb=" O LYS B 22 " (cutoff:3.500A) Processing helix chain 'B' and resid 63 through 74 removed outlier: 3.537A pdb=" N MET B 67 " --> pdb=" O SER B 63 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N VAL B 69 " --> pdb=" O THR B 65 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N THR B 70 " --> pdb=" O ALA B 66 " (cutoff:3.500A) Processing helix chain 'B' and resid 85 through 102 removed outlier: 3.678A pdb=" N ILE B 95 " --> pdb=" O ASN B 91 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N GLU B 101 " --> pdb=" O ARG B 97 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN B 102 " --> pdb=" O ALA B 98 " (cutoff:3.500A) Processing helix chain 'B' and resid 211 through 234 removed outlier: 3.704A pdb=" N MET B 217 " --> pdb=" O MET B 213 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N THR B 222 " --> pdb=" O SER B 218 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N ILE B 225 " --> pdb=" O GLU B 221 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ILE B 232 " --> pdb=" O ILE B 228 " (cutoff:3.500A) Processing helix chain 'B' and resid 241 through 246 removed outlier: 3.825A pdb=" N GLN B 246 " --> pdb=" O ALA B 243 " (cutoff:3.500A) Processing helix chain 'B' and resid 247 through 256 removed outlier: 3.789A pdb=" N HIS B 255 " --> pdb=" O VAL B 251 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N MET B 256 " --> pdb=" O LYS B 252 " (cutoff:3.500A) Processing helix chain 'C' and resid 18 through 26 removed outlier: 4.006A pdb=" N LYS C 22 " --> pdb=" O ALA C 18 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N HIS C 26 " --> pdb=" O LYS C 22 " (cutoff:3.500A) Processing helix chain 'C' and resid 63 through 74 removed outlier: 3.536A pdb=" N MET C 67 " --> pdb=" O SER C 63 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N VAL C 69 " --> pdb=" O THR C 65 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N THR C 70 " --> pdb=" O ALA C 66 " (cutoff:3.500A) Processing helix chain 'C' and resid 85 through 102 removed outlier: 3.678A pdb=" N ILE C 95 " --> pdb=" O ASN C 91 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N GLU C 101 " --> pdb=" O ARG C 97 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ASN C 102 " --> pdb=" O ALA C 98 " (cutoff:3.500A) Processing helix chain 'C' and resid 211 through 234 removed outlier: 3.705A pdb=" N MET C 217 " --> pdb=" O MET C 213 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N THR C 222 " --> pdb=" O SER C 218 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N ILE C 225 " --> pdb=" O GLU C 221 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ILE C 232 " --> pdb=" O ILE C 228 " (cutoff:3.500A) Processing helix chain 'C' and resid 241 through 246 removed outlier: 3.825A pdb=" N GLN C 246 " --> pdb=" O ALA C 243 " (cutoff:3.500A) Processing helix chain 'C' and resid 247 through 256 removed outlier: 3.788A pdb=" N HIS C 255 " --> pdb=" O VAL C 251 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N MET C 256 " --> pdb=" O LYS C 252 " (cutoff:3.500A) Processing helix chain 'D' and resid 18 through 26 removed outlier: 4.007A pdb=" N LYS D 22 " --> pdb=" O ALA D 18 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N HIS D 26 " --> pdb=" O LYS D 22 " (cutoff:3.500A) Processing helix chain 'D' and resid 63 through 74 removed outlier: 3.535A pdb=" N MET D 67 " --> pdb=" O SER D 63 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N VAL D 69 " --> pdb=" O THR D 65 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N THR D 70 " --> pdb=" O ALA D 66 " (cutoff:3.500A) Processing helix chain 'D' and resid 85 through 102 removed outlier: 3.678A pdb=" N ILE D 95 " --> pdb=" O ASN D 91 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N GLU D 101 " --> pdb=" O ARG D 97 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ASN D 102 " --> pdb=" O ALA D 98 " (cutoff:3.500A) Processing helix chain 'D' and resid 211 through 234 removed outlier: 3.705A pdb=" N MET D 217 " --> pdb=" O MET D 213 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N THR D 222 " --> pdb=" O SER D 218 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N ILE D 225 " --> pdb=" O GLU D 221 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ILE D 232 " --> pdb=" O ILE D 228 " (cutoff:3.500A) Processing helix chain 'D' and resid 241 through 246 removed outlier: 3.826A pdb=" N GLN D 246 " --> pdb=" O ALA D 243 " (cutoff:3.500A) Processing helix chain 'D' and resid 247 through 256 removed outlier: 3.788A pdb=" N HIS D 255 " --> pdb=" O VAL D 251 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N MET D 256 " --> pdb=" O LYS D 252 " (cutoff:3.500A) Processing helix chain 'E' and resid 18 through 26 removed outlier: 4.006A pdb=" N LYS E 22 " --> pdb=" O ALA E 18 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N HIS E 26 " --> pdb=" O LYS E 22 " (cutoff:3.500A) Processing helix chain 'E' and resid 63 through 74 removed outlier: 3.537A pdb=" N MET E 67 " --> pdb=" O SER E 63 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N VAL E 69 " --> pdb=" O THR E 65 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N THR E 70 " --> pdb=" O ALA E 66 " (cutoff:3.500A) Processing helix chain 'E' and resid 85 through 102 removed outlier: 3.678A pdb=" N ILE E 95 " --> pdb=" O ASN E 91 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N GLU E 101 " --> pdb=" O ARG E 97 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN E 102 " --> pdb=" O ALA E 98 " (cutoff:3.500A) Processing helix chain 'E' and resid 211 through 234 removed outlier: 3.705A pdb=" N MET E 217 " --> pdb=" O MET E 213 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N THR E 222 " --> pdb=" O SER E 218 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N ILE E 225 " --> pdb=" O GLU E 221 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ILE E 232 " --> pdb=" O ILE E 228 " (cutoff:3.500A) Processing helix chain 'E' and resid 241 through 246 removed outlier: 3.826A pdb=" N GLN E 246 " --> pdb=" O ALA E 243 " (cutoff:3.500A) Processing helix chain 'E' and resid 247 through 256 removed outlier: 3.788A pdb=" N HIS E 255 " --> pdb=" O VAL E 251 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N MET E 256 " --> pdb=" O LYS E 252 " (cutoff:3.500A) Processing helix chain 'F' and resid 18 through 26 removed outlier: 4.007A pdb=" N LYS F 22 " --> pdb=" O ALA F 18 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N HIS F 26 " --> pdb=" O LYS F 22 " (cutoff:3.500A) Processing helix chain 'F' and resid 63 through 74 removed outlier: 3.537A pdb=" N MET F 67 " --> pdb=" O SER F 63 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N VAL F 69 " --> pdb=" O THR F 65 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N THR F 70 " --> pdb=" O ALA F 66 " (cutoff:3.500A) Processing helix chain 'F' and resid 85 through 102 removed outlier: 3.677A pdb=" N ILE F 95 " --> pdb=" O ASN F 91 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N GLU F 101 " --> pdb=" O ARG F 97 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN F 102 " --> pdb=" O ALA F 98 " (cutoff:3.500A) Processing helix chain 'F' and resid 211 through 234 removed outlier: 3.705A pdb=" N MET F 217 " --> pdb=" O MET F 213 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N THR F 222 " --> pdb=" O SER F 218 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N ILE F 225 " --> pdb=" O GLU F 221 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ILE F 232 " --> pdb=" O ILE F 228 " (cutoff:3.500A) Processing helix chain 'F' and resid 241 through 246 removed outlier: 3.826A pdb=" N GLN F 246 " --> pdb=" O ALA F 243 " (cutoff:3.500A) Processing helix chain 'F' and resid 247 through 256 removed outlier: 3.788A pdb=" N HIS F 255 " --> pdb=" O VAL F 251 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N MET F 256 " --> pdb=" O LYS F 252 " (cutoff:3.500A) Processing helix chain 'G' and resid 18 through 26 removed outlier: 4.007A pdb=" N LYS G 22 " --> pdb=" O ALA G 18 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N HIS G 26 " --> pdb=" O LYS G 22 " (cutoff:3.500A) Processing helix chain 'G' and resid 63 through 74 removed outlier: 3.536A pdb=" N MET G 67 " --> pdb=" O SER G 63 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N VAL G 69 " --> pdb=" O THR G 65 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N THR G 70 " --> pdb=" O ALA G 66 " (cutoff:3.500A) Processing helix chain 'G' and resid 85 through 102 removed outlier: 3.678A pdb=" N ILE G 95 " --> pdb=" O ASN G 91 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N GLU G 101 " --> pdb=" O ARG G 97 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN G 102 " --> pdb=" O ALA G 98 " (cutoff:3.500A) Processing helix chain 'G' and resid 211 through 234 removed outlier: 3.705A pdb=" N MET G 217 " --> pdb=" O MET G 213 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N THR G 222 " --> pdb=" O SER G 218 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N ILE G 225 " --> pdb=" O GLU G 221 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ILE G 232 " --> pdb=" O ILE G 228 " (cutoff:3.500A) Processing helix chain 'G' and resid 241 through 246 removed outlier: 3.825A pdb=" N GLN G 246 " --> pdb=" O ALA G 243 " (cutoff:3.500A) Processing helix chain 'G' and resid 247 through 256 removed outlier: 3.787A pdb=" N HIS G 255 " --> pdb=" O VAL G 251 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N MET G 256 " --> pdb=" O LYS G 252 " (cutoff:3.500A) Processing helix chain 'H' and resid 18 through 26 removed outlier: 4.007A pdb=" N LYS H 22 " --> pdb=" O ALA H 18 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N HIS H 26 " --> pdb=" O LYS H 22 " (cutoff:3.500A) Processing helix chain 'H' and resid 63 through 74 removed outlier: 3.536A pdb=" N MET H 67 " --> pdb=" O SER H 63 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N VAL H 69 " --> pdb=" O THR H 65 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N THR H 70 " --> pdb=" O ALA H 66 " (cutoff:3.500A) Processing helix chain 'H' and resid 85 through 102 removed outlier: 3.678A pdb=" N ILE H 95 " --> pdb=" O ASN H 91 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N GLU H 101 " --> pdb=" O ARG H 97 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ASN H 102 " --> pdb=" O ALA H 98 " (cutoff:3.500A) Processing helix chain 'H' and resid 211 through 234 removed outlier: 3.705A pdb=" N MET H 217 " --> pdb=" O MET H 213 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N THR H 222 " --> pdb=" O SER H 218 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N ILE H 225 " --> pdb=" O GLU H 221 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ILE H 232 " --> pdb=" O ILE H 228 " (cutoff:3.500A) Processing helix chain 'H' and resid 241 through 246 removed outlier: 3.825A pdb=" N GLN H 246 " --> pdb=" O ALA H 243 " (cutoff:3.500A) Processing helix chain 'H' and resid 247 through 256 removed outlier: 3.788A pdb=" N HIS H 255 " --> pdb=" O VAL H 251 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N MET H 256 " --> pdb=" O LYS H 252 " (cutoff:3.500A) Processing helix chain 'I' and resid 18 through 26 removed outlier: 4.007A pdb=" N LYS I 22 " --> pdb=" O ALA I 18 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N HIS I 26 " --> pdb=" O LYS I 22 " (cutoff:3.500A) Processing helix chain 'I' and resid 63 through 74 removed outlier: 3.536A pdb=" N MET I 67 " --> pdb=" O SER I 63 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N VAL I 69 " --> pdb=" O THR I 65 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N THR I 70 " --> pdb=" O ALA I 66 " (cutoff:3.500A) Processing helix chain 'I' and resid 85 through 102 removed outlier: 3.678A pdb=" N ILE I 95 " --> pdb=" O ASN I 91 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N GLU I 101 " --> pdb=" O ARG I 97 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ASN I 102 " --> pdb=" O ALA I 98 " (cutoff:3.500A) Processing helix chain 'I' and resid 211 through 234 removed outlier: 3.704A pdb=" N MET I 217 " --> pdb=" O MET I 213 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N THR I 222 " --> pdb=" O SER I 218 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N ILE I 225 " --> pdb=" O GLU I 221 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ILE I 232 " --> pdb=" O ILE I 228 " (cutoff:3.500A) Processing helix chain 'I' and resid 241 through 246 removed outlier: 3.826A pdb=" N GLN I 246 " --> pdb=" O ALA I 243 " (cutoff:3.500A) Processing helix chain 'I' and resid 247 through 256 removed outlier: 3.788A pdb=" N HIS I 255 " --> pdb=" O VAL I 251 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N MET I 256 " --> pdb=" O LYS I 252 " (cutoff:3.500A) Processing helix chain 'J' and resid 15 through 17 No H-bonds generated for 'chain 'J' and resid 15 through 17' Processing helix chain 'J' and resid 18 through 28 removed outlier: 3.519A pdb=" N ASN J 24 " --> pdb=" O ALA J 20 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ALA J 26 " --> pdb=" O LEU J 22 " (cutoff:3.500A) Processing helix chain 'K' and resid 15 through 17 No H-bonds generated for 'chain 'K' and resid 15 through 17' Processing helix chain 'K' and resid 18 through 28 removed outlier: 3.519A pdb=" N ASN K 24 " --> pdb=" O ALA K 20 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ALA K 26 " --> pdb=" O LEU K 22 " (cutoff:3.500A) Processing helix chain 'L' and resid 15 through 17 No H-bonds generated for 'chain 'L' and resid 15 through 17' Processing helix chain 'L' and resid 18 through 28 removed outlier: 3.520A pdb=" N ASN L 24 " --> pdb=" O ALA L 20 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ALA L 26 " --> pdb=" O LEU L 22 " (cutoff:3.500A) Processing helix chain 'M' and resid 15 through 17 No H-bonds generated for 'chain 'M' and resid 15 through 17' Processing helix chain 'M' and resid 18 through 28 removed outlier: 3.520A pdb=" N ASN M 24 " --> pdb=" O ALA M 20 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ALA M 26 " --> pdb=" O LEU M 22 " (cutoff:3.500A) Processing helix chain 'N' and resid 15 through 17 No H-bonds generated for 'chain 'N' and resid 15 through 17' Processing helix chain 'N' and resid 18 through 28 removed outlier: 3.520A pdb=" N ASN N 24 " --> pdb=" O ALA N 20 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ALA N 26 " --> pdb=" O LEU N 22 " (cutoff:3.500A) Processing helix chain 'O' and resid 15 through 17 No H-bonds generated for 'chain 'O' and resid 15 through 17' Processing helix chain 'O' and resid 18 through 28 removed outlier: 3.519A pdb=" N ASN O 24 " --> pdb=" O ALA O 20 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ALA O 26 " --> pdb=" O LEU O 22 " (cutoff:3.500A) Processing helix chain 'P' and resid 15 through 17 No H-bonds generated for 'chain 'P' and resid 15 through 17' Processing helix chain 'P' and resid 18 through 28 removed outlier: 3.520A pdb=" N ASN P 24 " --> pdb=" O ALA P 20 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ALA P 26 " --> pdb=" O LEU P 22 " (cutoff:3.500A) Processing helix chain 'Q' and resid 15 through 17 No H-bonds generated for 'chain 'Q' and resid 15 through 17' Processing helix chain 'Q' and resid 18 through 28 removed outlier: 3.519A pdb=" N ASN Q 24 " --> pdb=" O ALA Q 20 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ALA Q 26 " --> pdb=" O LEU Q 22 " (cutoff:3.500A) Processing helix chain 'R' and resid 15 through 17 No H-bonds generated for 'chain 'R' and resid 15 through 17' Processing helix chain 'R' and resid 18 through 28 removed outlier: 3.519A pdb=" N ASN R 24 " --> pdb=" O ALA R 20 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ALA R 26 " --> pdb=" O LEU R 22 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 13 through 14 removed outlier: 5.867A pdb=" N ILE I 171 " --> pdb=" O ASN I 165 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N ASN I 165 " --> pdb=" O ILE I 171 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N SER I 173 " --> pdb=" O VAL I 163 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N ILE I 146 " --> pdb=" O ALA I 141 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N ALA I 141 " --> pdb=" O ILE I 146 " (cutoff:3.500A) removed outlier: 7.241A pdb=" N ALA I 148 " --> pdb=" O VAL I 139 " (cutoff:3.500A) removed outlier: 7.120A pdb=" N VAL I 139 " --> pdb=" O ALA I 148 " (cutoff:3.500A) removed outlier: 7.135A pdb=" N THR I 150 " --> pdb=" O GLY I 137 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N GLY I 137 " --> pdb=" O THR I 150 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N TYR I 152 " --> pdb=" O LYS I 135 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N LYS I 135 " --> pdb=" O TYR I 152 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU I 154 " --> pdb=" O ASN I 133 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ASN I 133 " --> pdb=" O LEU I 154 " (cutoff:3.500A) removed outlier: 4.935A pdb=" N VAL I 134 " --> pdb=" O ASN A 209 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N SER I 136 " --> pdb=" O THR A 207 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N THR A 207 " --> pdb=" O SER I 136 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N VAL A 204 " --> pdb=" O ALA A 188 " (cutoff:3.500A) removed outlier: 5.867A pdb=" N ILE A 171 " --> pdb=" O ASN A 165 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N ASN A 165 " --> pdb=" O ILE A 171 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N SER A 173 " --> pdb=" O VAL A 163 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N ILE A 146 " --> pdb=" O ALA A 141 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N ALA A 141 " --> pdb=" O ILE A 146 " (cutoff:3.500A) removed outlier: 7.241A pdb=" N ALA A 148 " --> pdb=" O VAL A 139 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N VAL A 139 " --> pdb=" O ALA A 148 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N THR A 150 " --> pdb=" O GLY A 137 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N GLY A 137 " --> pdb=" O THR A 150 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N TYR A 152 " --> pdb=" O LYS A 135 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N LYS A 135 " --> pdb=" O TYR A 152 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU A 154 " --> pdb=" O ASN A 133 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ASN A 133 " --> pdb=" O LEU A 154 " (cutoff:3.500A) removed outlier: 4.935A pdb=" N VAL A 134 " --> pdb=" O ASN B 209 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N SER A 136 " --> pdb=" O THR B 207 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N THR B 207 " --> pdb=" O SER A 136 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N VAL B 204 " --> pdb=" O ALA B 188 " (cutoff:3.500A) removed outlier: 5.866A pdb=" N ILE B 171 " --> pdb=" O ASN B 165 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N ASN B 165 " --> pdb=" O ILE B 171 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N SER B 173 " --> pdb=" O VAL B 163 " (cutoff:3.500A) removed outlier: 6.924A pdb=" N ILE B 146 " --> pdb=" O ALA B 141 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N ALA B 141 " --> pdb=" O ILE B 146 " (cutoff:3.500A) removed outlier: 7.240A pdb=" N ALA B 148 " --> pdb=" O VAL B 139 " (cutoff:3.500A) removed outlier: 7.120A pdb=" N VAL B 139 " --> pdb=" O ALA B 148 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N THR B 150 " --> pdb=" O GLY B 137 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N GLY B 137 " --> pdb=" O THR B 150 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N TYR B 152 " --> pdb=" O LYS B 135 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N LYS B 135 " --> pdb=" O TYR B 152 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU B 154 " --> pdb=" O ASN B 133 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ASN B 133 " --> pdb=" O LEU B 154 " (cutoff:3.500A) removed outlier: 4.935A pdb=" N VAL B 134 " --> pdb=" O ASN C 209 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N SER B 136 " --> pdb=" O THR C 207 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N THR C 207 " --> pdb=" O SER B 136 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N VAL C 204 " --> pdb=" O ALA C 188 " (cutoff:3.500A) removed outlier: 5.867A pdb=" N ILE C 171 " --> pdb=" O ASN C 165 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N ASN C 165 " --> pdb=" O ILE C 171 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N SER C 173 " --> pdb=" O VAL C 163 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N ILE C 146 " --> pdb=" O ALA C 141 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N ALA C 141 " --> pdb=" O ILE C 146 " (cutoff:3.500A) removed outlier: 7.240A pdb=" N ALA C 148 " --> pdb=" O VAL C 139 " (cutoff:3.500A) removed outlier: 7.120A pdb=" N VAL C 139 " --> pdb=" O ALA C 148 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N THR C 150 " --> pdb=" O GLY C 137 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N GLY C 137 " --> pdb=" O THR C 150 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N TYR C 152 " --> pdb=" O LYS C 135 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N LYS C 135 " --> pdb=" O TYR C 152 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N LEU C 154 " --> pdb=" O ASN C 133 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ASN C 133 " --> pdb=" O LEU C 154 " (cutoff:3.500A) removed outlier: 4.935A pdb=" N VAL C 134 " --> pdb=" O ASN D 209 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N SER C 136 " --> pdb=" O THR D 207 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N THR D 207 " --> pdb=" O SER C 136 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N VAL D 204 " --> pdb=" O ALA D 188 " (cutoff:3.500A) removed outlier: 5.866A pdb=" N ILE D 171 " --> pdb=" O ASN D 165 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N ASN D 165 " --> pdb=" O ILE D 171 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N SER D 173 " --> pdb=" O VAL D 163 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N ILE D 146 " --> pdb=" O ALA D 141 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N ALA D 141 " --> pdb=" O ILE D 146 " (cutoff:3.500A) removed outlier: 7.241A pdb=" N ALA D 148 " --> pdb=" O VAL D 139 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N VAL D 139 " --> pdb=" O ALA D 148 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N THR D 150 " --> pdb=" O GLY D 137 " (cutoff:3.500A) removed outlier: 7.082A pdb=" N GLY D 137 " --> pdb=" O THR D 150 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N TYR D 152 " --> pdb=" O LYS D 135 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N LYS D 135 " --> pdb=" O TYR D 152 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU D 154 " --> pdb=" O ASN D 133 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ASN D 133 " --> pdb=" O LEU D 154 " (cutoff:3.500A) removed outlier: 4.936A pdb=" N VAL D 134 " --> pdb=" O ASN E 209 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N SER D 136 " --> pdb=" O THR E 207 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N THR E 207 " --> pdb=" O SER D 136 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N VAL E 204 " --> pdb=" O ALA E 188 " (cutoff:3.500A) removed outlier: 5.866A pdb=" N ILE E 171 " --> pdb=" O ASN E 165 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N ASN E 165 " --> pdb=" O ILE E 171 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N SER E 173 " --> pdb=" O VAL E 163 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N ILE E 146 " --> pdb=" O ALA E 141 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N ALA E 141 " --> pdb=" O ILE E 146 " (cutoff:3.500A) removed outlier: 7.240A pdb=" N ALA E 148 " --> pdb=" O VAL E 139 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N VAL E 139 " --> pdb=" O ALA E 148 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N THR E 150 " --> pdb=" O GLY E 137 " (cutoff:3.500A) removed outlier: 7.082A pdb=" N GLY E 137 " --> pdb=" O THR E 150 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N TYR E 152 " --> pdb=" O LYS E 135 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N LYS E 135 " --> pdb=" O TYR E 152 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU E 154 " --> pdb=" O ASN E 133 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ASN E 133 " --> pdb=" O LEU E 154 " (cutoff:3.500A) removed outlier: 4.935A pdb=" N VAL E 134 " --> pdb=" O ASN F 209 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N SER E 136 " --> pdb=" O THR F 207 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N THR F 207 " --> pdb=" O SER E 136 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N VAL F 204 " --> pdb=" O ALA F 188 " (cutoff:3.500A) removed outlier: 5.867A pdb=" N ILE F 171 " --> pdb=" O ASN F 165 " (cutoff:3.500A) removed outlier: 6.403A pdb=" N ASN F 165 " --> pdb=" O ILE F 171 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N SER F 173 " --> pdb=" O VAL F 163 " (cutoff:3.500A) removed outlier: 6.924A pdb=" N ILE F 146 " --> pdb=" O ALA F 141 " (cutoff:3.500A) removed outlier: 6.985A pdb=" N ALA F 141 " --> pdb=" O ILE F 146 " (cutoff:3.500A) removed outlier: 7.241A pdb=" N ALA F 148 " --> pdb=" O VAL F 139 " (cutoff:3.500A) removed outlier: 7.120A pdb=" N VAL F 139 " --> pdb=" O ALA F 148 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N THR F 150 " --> pdb=" O GLY F 137 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N GLY F 137 " --> pdb=" O THR F 150 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N TYR F 152 " --> pdb=" O LYS F 135 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N LYS F 135 " --> pdb=" O TYR F 152 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU F 154 " --> pdb=" O ASN F 133 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ASN F 133 " --> pdb=" O LEU F 154 " (cutoff:3.500A) removed outlier: 4.936A pdb=" N VAL F 134 " --> pdb=" O ASN G 209 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N SER F 136 " --> pdb=" O THR G 207 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N THR G 207 " --> pdb=" O SER F 136 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N VAL G 204 " --> pdb=" O ALA G 188 " (cutoff:3.500A) removed outlier: 5.867A pdb=" N ILE G 171 " --> pdb=" O ASN G 165 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N ASN G 165 " --> pdb=" O ILE G 171 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N SER G 173 " --> pdb=" O VAL G 163 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N ILE G 146 " --> pdb=" O ALA G 141 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N ALA G 141 " --> pdb=" O ILE G 146 " (cutoff:3.500A) removed outlier: 7.241A pdb=" N ALA G 148 " --> pdb=" O VAL G 139 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N VAL G 139 " --> pdb=" O ALA G 148 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N THR G 150 " --> pdb=" O GLY G 137 " (cutoff:3.500A) removed outlier: 7.082A pdb=" N GLY G 137 " --> pdb=" O THR G 150 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N TYR G 152 " --> pdb=" O LYS G 135 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N LYS G 135 " --> pdb=" O TYR G 152 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU G 154 " --> pdb=" O ASN G 133 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ASN G 133 " --> pdb=" O LEU G 154 " (cutoff:3.500A) removed outlier: 4.909A pdb=" N VAL G 134 " --> pdb=" O ASN H 209 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N THR H 207 " --> pdb=" O SER G 136 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N VAL H 204 " --> pdb=" O ALA H 188 " (cutoff:3.500A) removed outlier: 5.866A pdb=" N ILE H 171 " --> pdb=" O ASN H 165 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N ASN H 165 " --> pdb=" O ILE H 171 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N SER H 173 " --> pdb=" O VAL H 163 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N GLN H 42 " --> pdb=" O GLY H 125 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 13 through 14 removed outlier: 4.039A pdb=" N VAL I 204 " --> pdb=" O ALA I 188 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N THR I 207 " --> pdb=" O SER H 136 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N SER H 136 " --> pdb=" O THR I 207 " (cutoff:3.500A) removed outlier: 4.936A pdb=" N VAL H 134 " --> pdb=" O ASN I 209 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ASN H 133 " --> pdb=" O LEU H 154 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU H 154 " --> pdb=" O ASN H 133 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N LYS H 135 " --> pdb=" O TYR H 152 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N TYR H 152 " --> pdb=" O LYS H 135 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N GLY H 137 " --> pdb=" O THR H 150 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N THR H 150 " --> pdb=" O GLY H 137 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N VAL H 139 " --> pdb=" O ALA H 148 " (cutoff:3.500A) removed outlier: 7.241A pdb=" N ALA H 148 " --> pdb=" O VAL H 139 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N ALA H 141 " --> pdb=" O ILE H 146 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N ILE H 146 " --> pdb=" O ALA H 141 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N GLN H 42 " --> pdb=" O GLY H 125 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 13 through 14 removed outlier: 5.867A pdb=" N ILE I 171 " --> pdb=" O ASN I 165 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N ASN I 165 " --> pdb=" O ILE I 171 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N SER I 173 " --> pdb=" O VAL I 163 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N GLN I 42 " --> pdb=" O GLY I 125 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 13 through 14 removed outlier: 5.867A pdb=" N ILE I 171 " --> pdb=" O ASN I 165 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N ASN I 165 " --> pdb=" O ILE I 171 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N SER I 173 " --> pdb=" O VAL I 163 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N ILE I 146 " --> pdb=" O ALA I 141 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N ALA I 141 " --> pdb=" O ILE I 146 " (cutoff:3.500A) removed outlier: 7.241A pdb=" N ALA I 148 " --> pdb=" O VAL I 139 " (cutoff:3.500A) removed outlier: 7.120A pdb=" N VAL I 139 " --> pdb=" O ALA I 148 " (cutoff:3.500A) removed outlier: 7.135A pdb=" N THR I 150 " --> pdb=" O GLY I 137 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N GLY I 137 " --> pdb=" O THR I 150 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N TYR I 152 " --> pdb=" O LYS I 135 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N LYS I 135 " --> pdb=" O TYR I 152 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU I 154 " --> pdb=" O ASN I 133 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ASN I 133 " --> pdb=" O LEU I 154 " (cutoff:3.500A) removed outlier: 4.935A pdb=" N VAL I 134 " --> pdb=" O ASN A 209 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N SER I 136 " --> pdb=" O THR A 207 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N THR A 207 " --> pdb=" O SER I 136 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N VAL A 204 " --> pdb=" O ALA A 188 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 13 through 14 removed outlier: 5.867A pdb=" N ILE I 171 " --> pdb=" O ASN I 165 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N ASN I 165 " --> pdb=" O ILE I 171 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N SER I 173 " --> pdb=" O VAL I 163 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N ILE I 146 " --> pdb=" O ALA I 141 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N ALA I 141 " --> pdb=" O ILE I 146 " (cutoff:3.500A) removed outlier: 7.241A pdb=" N ALA I 148 " --> pdb=" O VAL I 139 " (cutoff:3.500A) removed outlier: 7.120A pdb=" N VAL I 139 " --> pdb=" O ALA I 148 " (cutoff:3.500A) removed outlier: 7.135A pdb=" N THR I 150 " --> pdb=" O GLY I 137 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N GLY I 137 " --> pdb=" O THR I 150 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N TYR I 152 " --> pdb=" O LYS I 135 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N LYS I 135 " --> pdb=" O TYR I 152 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU I 154 " --> pdb=" O ASN I 133 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ASN I 133 " --> pdb=" O LEU I 154 " (cutoff:3.500A) removed outlier: 4.935A pdb=" N VAL I 134 " --> pdb=" O ASN A 209 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N SER I 136 " --> pdb=" O THR A 207 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N THR A 207 " --> pdb=" O SER I 136 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N VAL A 204 " --> pdb=" O ALA A 188 " (cutoff:3.500A) removed outlier: 5.867A pdb=" N ILE A 171 " --> pdb=" O ASN A 165 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N ASN A 165 " --> pdb=" O ILE A 171 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N SER A 173 " --> pdb=" O VAL A 163 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N GLN A 42 " --> pdb=" O GLY A 125 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 13 through 14 removed outlier: 5.867A pdb=" N ILE I 171 " --> pdb=" O ASN I 165 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N ASN I 165 " --> pdb=" O ILE I 171 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N SER I 173 " --> pdb=" O VAL I 163 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N ILE I 146 " --> pdb=" O ALA I 141 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N ALA I 141 " --> pdb=" O ILE I 146 " (cutoff:3.500A) removed outlier: 7.241A pdb=" N ALA I 148 " --> pdb=" O VAL I 139 " (cutoff:3.500A) removed outlier: 7.120A pdb=" N VAL I 139 " --> pdb=" O ALA I 148 " (cutoff:3.500A) removed outlier: 7.135A pdb=" N THR I 150 " --> pdb=" O GLY I 137 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N GLY I 137 " --> pdb=" O THR I 150 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N TYR I 152 " --> pdb=" O LYS I 135 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N LYS I 135 " --> pdb=" O TYR I 152 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU I 154 " --> pdb=" O ASN I 133 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ASN I 133 " --> pdb=" O LEU I 154 " (cutoff:3.500A) removed outlier: 4.935A pdb=" N VAL I 134 " --> pdb=" O ASN A 209 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N SER I 136 " --> pdb=" O THR A 207 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N THR A 207 " --> pdb=" O SER I 136 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N VAL A 204 " --> pdb=" O ALA A 188 " (cutoff:3.500A) removed outlier: 5.867A pdb=" N ILE A 171 " --> pdb=" O ASN A 165 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N ASN A 165 " --> pdb=" O ILE A 171 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N SER A 173 " --> pdb=" O VAL A 163 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N ILE A 146 " --> pdb=" O ALA A 141 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N ALA A 141 " --> pdb=" O ILE A 146 " (cutoff:3.500A) removed outlier: 7.241A pdb=" N ALA A 148 " --> pdb=" O VAL A 139 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N VAL A 139 " --> pdb=" O ALA A 148 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N THR A 150 " --> pdb=" O GLY A 137 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N GLY A 137 " --> pdb=" O THR A 150 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N TYR A 152 " --> pdb=" O LYS A 135 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N LYS A 135 " --> pdb=" O TYR A 152 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU A 154 " --> pdb=" O ASN A 133 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ASN A 133 " --> pdb=" O LEU A 154 " (cutoff:3.500A) removed outlier: 4.935A pdb=" N VAL A 134 " --> pdb=" O ASN B 209 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N SER A 136 " --> pdb=" O THR B 207 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N THR B 207 " --> pdb=" O SER A 136 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N VAL B 204 " --> pdb=" O ALA B 188 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 13 through 14 removed outlier: 5.867A pdb=" N ILE I 171 " --> pdb=" O ASN I 165 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N ASN I 165 " --> pdb=" O ILE I 171 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N SER I 173 " --> pdb=" O VAL I 163 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N ILE I 146 " --> pdb=" O ALA I 141 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N ALA I 141 " --> pdb=" O ILE I 146 " (cutoff:3.500A) removed outlier: 7.241A pdb=" N ALA I 148 " --> pdb=" O VAL I 139 " (cutoff:3.500A) removed outlier: 7.120A pdb=" N VAL I 139 " --> pdb=" O ALA I 148 " (cutoff:3.500A) removed outlier: 7.135A pdb=" N THR I 150 " --> pdb=" O GLY I 137 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N GLY I 137 " --> pdb=" O THR I 150 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N TYR I 152 " --> pdb=" O LYS I 135 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N LYS I 135 " --> pdb=" O TYR I 152 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU I 154 " --> pdb=" O ASN I 133 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ASN I 133 " --> pdb=" O LEU I 154 " (cutoff:3.500A) removed outlier: 4.935A pdb=" N VAL I 134 " --> pdb=" O ASN A 209 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N SER I 136 " --> pdb=" O THR A 207 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N THR A 207 " --> pdb=" O SER I 136 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N VAL A 204 " --> pdb=" O ALA A 188 " (cutoff:3.500A) removed outlier: 5.867A pdb=" N ILE A 171 " --> pdb=" O ASN A 165 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N ASN A 165 " --> pdb=" O ILE A 171 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N SER A 173 " --> pdb=" O VAL A 163 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N ILE A 146 " --> pdb=" O ALA A 141 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N ALA A 141 " --> pdb=" O ILE A 146 " (cutoff:3.500A) removed outlier: 7.241A pdb=" N ALA A 148 " --> pdb=" O VAL A 139 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N VAL A 139 " --> pdb=" O ALA A 148 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N THR A 150 " --> pdb=" O GLY A 137 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N GLY A 137 " --> pdb=" O THR A 150 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N TYR A 152 " --> pdb=" O LYS A 135 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N LYS A 135 " --> pdb=" O TYR A 152 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU A 154 " --> pdb=" O ASN A 133 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ASN A 133 " --> pdb=" O LEU A 154 " (cutoff:3.500A) removed outlier: 4.935A pdb=" N VAL A 134 " --> pdb=" O ASN B 209 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N SER A 136 " --> pdb=" O THR B 207 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N THR B 207 " --> pdb=" O SER A 136 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N VAL B 204 " --> pdb=" O ALA B 188 " (cutoff:3.500A) removed outlier: 5.866A pdb=" N ILE B 171 " --> pdb=" O ASN B 165 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N ASN B 165 " --> pdb=" O ILE B 171 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N SER B 173 " --> pdb=" O VAL B 163 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N GLN B 42 " --> pdb=" O GLY B 125 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 13 through 14 removed outlier: 5.867A pdb=" N ILE I 171 " --> pdb=" O ASN I 165 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N ASN I 165 " --> pdb=" O ILE I 171 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N SER I 173 " --> pdb=" O VAL I 163 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N ILE I 146 " --> pdb=" O ALA I 141 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N ALA I 141 " --> pdb=" O ILE I 146 " (cutoff:3.500A) removed outlier: 7.241A pdb=" N ALA I 148 " --> pdb=" O VAL I 139 " (cutoff:3.500A) removed outlier: 7.120A pdb=" N VAL I 139 " --> pdb=" O ALA I 148 " (cutoff:3.500A) removed outlier: 7.135A pdb=" N THR I 150 " --> pdb=" O GLY I 137 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N GLY I 137 " --> pdb=" O THR I 150 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N TYR I 152 " --> pdb=" O LYS I 135 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N LYS I 135 " --> pdb=" O TYR I 152 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU I 154 " --> pdb=" O ASN I 133 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ASN I 133 " --> pdb=" O LEU I 154 " (cutoff:3.500A) removed outlier: 4.935A pdb=" N VAL I 134 " --> pdb=" O ASN A 209 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N SER I 136 " --> pdb=" O THR A 207 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N THR A 207 " --> pdb=" O SER I 136 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N VAL A 204 " --> pdb=" O ALA A 188 " (cutoff:3.500A) removed outlier: 5.867A pdb=" N ILE A 171 " --> pdb=" O ASN A 165 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N ASN A 165 " --> pdb=" O ILE A 171 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N SER A 173 " --> pdb=" O VAL A 163 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N ILE A 146 " --> pdb=" O ALA A 141 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N ALA A 141 " --> pdb=" O ILE A 146 " (cutoff:3.500A) removed outlier: 7.241A pdb=" N ALA A 148 " --> pdb=" O VAL A 139 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N VAL A 139 " --> pdb=" O ALA A 148 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N THR A 150 " --> pdb=" O GLY A 137 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N GLY A 137 " --> pdb=" O THR A 150 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N TYR A 152 " --> pdb=" O LYS A 135 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N LYS A 135 " --> pdb=" O TYR A 152 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU A 154 " --> pdb=" O ASN A 133 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ASN A 133 " --> pdb=" O LEU A 154 " (cutoff:3.500A) removed outlier: 4.935A pdb=" N VAL A 134 " --> pdb=" O ASN B 209 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N SER A 136 " --> pdb=" O THR B 207 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N THR B 207 " --> pdb=" O SER A 136 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N VAL B 204 " --> pdb=" O ALA B 188 " (cutoff:3.500A) removed outlier: 5.866A pdb=" N ILE B 171 " --> pdb=" O ASN B 165 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N ASN B 165 " --> pdb=" O ILE B 171 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N SER B 173 " --> pdb=" O VAL B 163 " (cutoff:3.500A) removed outlier: 6.924A pdb=" N ILE B 146 " --> pdb=" O ALA B 141 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N ALA B 141 " --> pdb=" O ILE B 146 " (cutoff:3.500A) removed outlier: 7.240A pdb=" N ALA B 148 " --> pdb=" O VAL B 139 " (cutoff:3.500A) removed outlier: 7.120A pdb=" N VAL B 139 " --> pdb=" O ALA B 148 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N THR B 150 " --> pdb=" O GLY B 137 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N GLY B 137 " --> pdb=" O THR B 150 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N TYR B 152 " --> pdb=" O LYS B 135 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N LYS B 135 " --> pdb=" O TYR B 152 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU B 154 " --> pdb=" O ASN B 133 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ASN B 133 " --> pdb=" O LEU B 154 " (cutoff:3.500A) removed outlier: 4.935A pdb=" N VAL B 134 " --> pdb=" O ASN C 209 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N SER B 136 " --> pdb=" O THR C 207 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N THR C 207 " --> pdb=" O SER B 136 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N VAL C 204 " --> pdb=" O ALA C 188 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 13 through 14 removed outlier: 5.867A pdb=" N ILE I 171 " --> pdb=" O ASN I 165 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N ASN I 165 " --> pdb=" O ILE I 171 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N SER I 173 " --> pdb=" O VAL I 163 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N ILE I 146 " --> pdb=" O ALA I 141 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N ALA I 141 " --> pdb=" O ILE I 146 " (cutoff:3.500A) removed outlier: 7.241A pdb=" N ALA I 148 " --> pdb=" O VAL I 139 " (cutoff:3.500A) removed outlier: 7.120A pdb=" N VAL I 139 " --> pdb=" O ALA I 148 " (cutoff:3.500A) removed outlier: 7.135A pdb=" N THR I 150 " --> pdb=" O GLY I 137 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N GLY I 137 " --> pdb=" O THR I 150 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N TYR I 152 " --> pdb=" O LYS I 135 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N LYS I 135 " --> pdb=" O TYR I 152 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU I 154 " --> pdb=" O ASN I 133 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ASN I 133 " --> pdb=" O LEU I 154 " (cutoff:3.500A) removed outlier: 4.935A pdb=" N VAL I 134 " --> pdb=" O ASN A 209 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N SER I 136 " --> pdb=" O THR A 207 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N THR A 207 " --> pdb=" O SER I 136 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N VAL A 204 " --> pdb=" O ALA A 188 " (cutoff:3.500A) removed outlier: 5.867A pdb=" N ILE A 171 " --> pdb=" O ASN A 165 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N ASN A 165 " --> pdb=" O ILE A 171 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N SER A 173 " --> pdb=" O VAL A 163 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N ILE A 146 " --> pdb=" O ALA A 141 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N ALA A 141 " --> pdb=" O ILE A 146 " (cutoff:3.500A) removed outlier: 7.241A pdb=" N ALA A 148 " --> pdb=" O VAL A 139 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N VAL A 139 " --> pdb=" O ALA A 148 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N THR A 150 " --> pdb=" O GLY A 137 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N GLY A 137 " --> pdb=" O THR A 150 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N TYR A 152 " --> pdb=" O LYS A 135 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N LYS A 135 " --> pdb=" O TYR A 152 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU A 154 " --> pdb=" O ASN A 133 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ASN A 133 " --> pdb=" O LEU A 154 " (cutoff:3.500A) removed outlier: 4.935A pdb=" N VAL A 134 " --> pdb=" O ASN B 209 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N SER A 136 " --> pdb=" O THR B 207 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N THR B 207 " --> pdb=" O SER A 136 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N VAL B 204 " --> pdb=" O ALA B 188 " (cutoff:3.500A) removed outlier: 5.866A pdb=" N ILE B 171 " --> pdb=" O ASN B 165 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N ASN B 165 " --> pdb=" O ILE B 171 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N SER B 173 " --> pdb=" O VAL B 163 " (cutoff:3.500A) removed outlier: 6.924A pdb=" N ILE B 146 " --> pdb=" O ALA B 141 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N ALA B 141 " --> pdb=" O ILE B 146 " (cutoff:3.500A) removed outlier: 7.240A pdb=" N ALA B 148 " --> pdb=" O VAL B 139 " (cutoff:3.500A) removed outlier: 7.120A pdb=" N VAL B 139 " --> pdb=" O ALA B 148 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N THR B 150 " --> pdb=" O GLY B 137 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N GLY B 137 " --> pdb=" O THR B 150 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N TYR B 152 " --> pdb=" O LYS B 135 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N LYS B 135 " --> pdb=" O TYR B 152 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU B 154 " --> pdb=" O ASN B 133 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ASN B 133 " --> pdb=" O LEU B 154 " (cutoff:3.500A) removed outlier: 4.935A pdb=" N VAL B 134 " --> pdb=" O ASN C 209 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N SER B 136 " --> pdb=" O THR C 207 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N THR C 207 " --> pdb=" O SER B 136 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N VAL C 204 " --> pdb=" O ALA C 188 " (cutoff:3.500A) removed outlier: 5.867A pdb=" N ILE C 171 " --> pdb=" O ASN C 165 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N ASN C 165 " --> pdb=" O ILE C 171 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N SER C 173 " --> pdb=" O VAL C 163 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N GLN C 42 " --> pdb=" O GLY C 125 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 13 through 14 removed outlier: 5.867A pdb=" N ILE I 171 " --> pdb=" O ASN I 165 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N ASN I 165 " --> pdb=" O ILE I 171 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N SER I 173 " --> pdb=" O VAL I 163 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N ILE I 146 " --> pdb=" O ALA I 141 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N ALA I 141 " --> pdb=" O ILE I 146 " (cutoff:3.500A) removed outlier: 7.241A pdb=" N ALA I 148 " --> pdb=" O VAL I 139 " (cutoff:3.500A) removed outlier: 7.120A pdb=" N VAL I 139 " --> pdb=" O ALA I 148 " (cutoff:3.500A) removed outlier: 7.135A pdb=" N THR I 150 " --> pdb=" O GLY I 137 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N GLY I 137 " --> pdb=" O THR I 150 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N TYR I 152 " --> pdb=" O LYS I 135 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N LYS I 135 " --> pdb=" O TYR I 152 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU I 154 " --> pdb=" O ASN I 133 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ASN I 133 " --> pdb=" O LEU I 154 " (cutoff:3.500A) removed outlier: 4.935A pdb=" N VAL I 134 " --> pdb=" O ASN A 209 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N SER I 136 " --> pdb=" O THR A 207 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N THR A 207 " --> pdb=" O SER I 136 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N VAL A 204 " --> pdb=" O ALA A 188 " (cutoff:3.500A) removed outlier: 5.867A pdb=" N ILE A 171 " --> pdb=" O ASN A 165 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N ASN A 165 " --> pdb=" O ILE A 171 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N SER A 173 " --> pdb=" O VAL A 163 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N ILE A 146 " --> pdb=" O ALA A 141 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N ALA A 141 " --> pdb=" O ILE A 146 " (cutoff:3.500A) removed outlier: 7.241A pdb=" N ALA A 148 " --> pdb=" O VAL A 139 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N VAL A 139 " --> pdb=" O ALA A 148 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N THR A 150 " --> pdb=" O GLY A 137 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N GLY A 137 " --> pdb=" O THR A 150 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N TYR A 152 " --> pdb=" O LYS A 135 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N LYS A 135 " --> pdb=" O TYR A 152 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU A 154 " --> pdb=" O ASN A 133 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ASN A 133 " --> pdb=" O LEU A 154 " (cutoff:3.500A) removed outlier: 4.935A pdb=" N VAL A 134 " --> pdb=" O ASN B 209 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N SER A 136 " --> pdb=" O THR B 207 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N THR B 207 " --> pdb=" O SER A 136 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N VAL B 204 " --> pdb=" O ALA B 188 " (cutoff:3.500A) removed outlier: 5.866A pdb=" N ILE B 171 " --> pdb=" O ASN B 165 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N ASN B 165 " --> pdb=" O ILE B 171 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N SER B 173 " --> pdb=" O VAL B 163 " (cutoff:3.500A) removed outlier: 6.924A pdb=" N ILE B 146 " --> pdb=" O ALA B 141 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N ALA B 141 " --> pdb=" O ILE B 146 " (cutoff:3.500A) removed outlier: 7.240A pdb=" N ALA B 148 " --> pdb=" O VAL B 139 " (cutoff:3.500A) removed outlier: 7.120A pdb=" N VAL B 139 " --> pdb=" O ALA B 148 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N THR B 150 " --> pdb=" O GLY B 137 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N GLY B 137 " --> pdb=" O THR B 150 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N TYR B 152 " --> pdb=" O LYS B 135 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N LYS B 135 " --> pdb=" O TYR B 152 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU B 154 " --> pdb=" O ASN B 133 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ASN B 133 " --> pdb=" O LEU B 154 " (cutoff:3.500A) removed outlier: 4.935A pdb=" N VAL B 134 " --> pdb=" O ASN C 209 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N SER B 136 " --> pdb=" O THR C 207 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N THR C 207 " --> pdb=" O SER B 136 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N VAL C 204 " --> pdb=" O ALA C 188 " (cutoff:3.500A) removed outlier: 5.867A pdb=" N ILE C 171 " --> pdb=" O ASN C 165 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N ASN C 165 " --> pdb=" O ILE C 171 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N SER C 173 " --> pdb=" O VAL C 163 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N ILE C 146 " --> pdb=" O ALA C 141 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N ALA C 141 " --> pdb=" O ILE C 146 " (cutoff:3.500A) removed outlier: 7.240A pdb=" N ALA C 148 " --> pdb=" O VAL C 139 " (cutoff:3.500A) removed outlier: 7.120A pdb=" N VAL C 139 " --> pdb=" O ALA C 148 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N THR C 150 " --> pdb=" O GLY C 137 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N GLY C 137 " --> pdb=" O THR C 150 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N TYR C 152 " --> pdb=" O LYS C 135 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N LYS C 135 " --> pdb=" O TYR C 152 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N LEU C 154 " --> pdb=" O ASN C 133 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ASN C 133 " --> pdb=" O LEU C 154 " (cutoff:3.500A) removed outlier: 4.935A pdb=" N VAL C 134 " --> pdb=" O ASN D 209 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N SER C 136 " --> pdb=" O THR D 207 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N THR D 207 " --> pdb=" O SER C 136 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N VAL D 204 " --> pdb=" O ALA D 188 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 13 through 14 removed outlier: 5.867A pdb=" N ILE I 171 " --> pdb=" O ASN I 165 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N ASN I 165 " --> pdb=" O ILE I 171 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N SER I 173 " --> pdb=" O VAL I 163 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N ILE I 146 " --> pdb=" O ALA I 141 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N ALA I 141 " --> pdb=" O ILE I 146 " (cutoff:3.500A) removed outlier: 7.241A pdb=" N ALA I 148 " --> pdb=" O VAL I 139 " (cutoff:3.500A) removed outlier: 7.120A pdb=" N VAL I 139 " --> pdb=" O ALA I 148 " (cutoff:3.500A) removed outlier: 7.135A pdb=" N THR I 150 " --> pdb=" O GLY I 137 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N GLY I 137 " --> pdb=" O THR I 150 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N TYR I 152 " --> pdb=" O LYS I 135 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N LYS I 135 " --> pdb=" O TYR I 152 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU I 154 " --> pdb=" O ASN I 133 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ASN I 133 " --> pdb=" O LEU I 154 " (cutoff:3.500A) removed outlier: 4.935A pdb=" N VAL I 134 " --> pdb=" O ASN A 209 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N SER I 136 " --> pdb=" O THR A 207 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N THR A 207 " --> pdb=" O SER I 136 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N VAL A 204 " --> pdb=" O ALA A 188 " (cutoff:3.500A) removed outlier: 5.867A pdb=" N ILE A 171 " --> pdb=" O ASN A 165 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N ASN A 165 " --> pdb=" O ILE A 171 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N SER A 173 " --> pdb=" O VAL A 163 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N ILE A 146 " --> pdb=" O ALA A 141 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N ALA A 141 " --> pdb=" O ILE A 146 " (cutoff:3.500A) removed outlier: 7.241A pdb=" N ALA A 148 " --> pdb=" O VAL A 139 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N VAL A 139 " --> pdb=" O ALA A 148 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N THR A 150 " --> pdb=" O GLY A 137 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N GLY A 137 " --> pdb=" O THR A 150 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N TYR A 152 " --> pdb=" O LYS A 135 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N LYS A 135 " --> pdb=" O TYR A 152 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU A 154 " --> pdb=" O ASN A 133 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ASN A 133 " --> pdb=" O LEU A 154 " (cutoff:3.500A) removed outlier: 4.935A pdb=" N VAL A 134 " --> pdb=" O ASN B 209 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N SER A 136 " --> pdb=" O THR B 207 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N THR B 207 " --> pdb=" O SER A 136 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N VAL B 204 " --> pdb=" O ALA B 188 " (cutoff:3.500A) removed outlier: 5.866A pdb=" N ILE B 171 " --> pdb=" O ASN B 165 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N ASN B 165 " --> pdb=" O ILE B 171 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N SER B 173 " --> pdb=" O VAL B 163 " (cutoff:3.500A) removed outlier: 6.924A pdb=" N ILE B 146 " --> pdb=" O ALA B 141 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N ALA B 141 " --> pdb=" O ILE B 146 " (cutoff:3.500A) removed outlier: 7.240A pdb=" N ALA B 148 " --> pdb=" O VAL B 139 " (cutoff:3.500A) removed outlier: 7.120A pdb=" N VAL B 139 " --> pdb=" O ALA B 148 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N THR B 150 " --> pdb=" O GLY B 137 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N GLY B 137 " --> pdb=" O THR B 150 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N TYR B 152 " --> pdb=" O LYS B 135 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N LYS B 135 " --> pdb=" O TYR B 152 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU B 154 " --> pdb=" O ASN B 133 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ASN B 133 " --> pdb=" O LEU B 154 " (cutoff:3.500A) removed outlier: 4.935A pdb=" N VAL B 134 " --> pdb=" O ASN C 209 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N SER B 136 " --> pdb=" O THR C 207 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N THR C 207 " --> pdb=" O SER B 136 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N VAL C 204 " --> pdb=" O ALA C 188 " (cutoff:3.500A) removed outlier: 5.867A pdb=" N ILE C 171 " --> pdb=" O ASN C 165 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N ASN C 165 " --> pdb=" O ILE C 171 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N SER C 173 " --> pdb=" O VAL C 163 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N ILE C 146 " --> pdb=" O ALA C 141 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N ALA C 141 " --> pdb=" O ILE C 146 " (cutoff:3.500A) removed outlier: 7.240A pdb=" N ALA C 148 " --> pdb=" O VAL C 139 " (cutoff:3.500A) removed outlier: 7.120A pdb=" N VAL C 139 " --> pdb=" O ALA C 148 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N THR C 150 " --> pdb=" O GLY C 137 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N GLY C 137 " --> pdb=" O THR C 150 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N TYR C 152 " --> pdb=" O LYS C 135 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N LYS C 135 " --> pdb=" O TYR C 152 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N LEU C 154 " --> pdb=" O ASN C 133 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ASN C 133 " --> pdb=" O LEU C 154 " (cutoff:3.500A) removed outlier: 4.935A pdb=" N VAL C 134 " --> pdb=" O ASN D 209 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N SER C 136 " --> pdb=" O THR D 207 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N THR D 207 " --> pdb=" O SER C 136 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N VAL D 204 " --> pdb=" O ALA D 188 " (cutoff:3.500A) removed outlier: 5.866A pdb=" N ILE D 171 " --> pdb=" O ASN D 165 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N ASN D 165 " --> pdb=" O ILE D 171 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N SER D 173 " --> pdb=" O VAL D 163 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N GLN D 42 " --> pdb=" O GLY D 125 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 13 through 14 removed outlier: 5.867A pdb=" N ILE I 171 " --> pdb=" O ASN I 165 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N ASN I 165 " --> pdb=" O ILE I 171 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N SER I 173 " --> pdb=" O VAL I 163 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N ILE I 146 " --> pdb=" O ALA I 141 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N ALA I 141 " --> pdb=" O ILE I 146 " (cutoff:3.500A) removed outlier: 7.241A pdb=" N ALA I 148 " --> pdb=" O VAL I 139 " (cutoff:3.500A) removed outlier: 7.120A pdb=" N VAL I 139 " --> pdb=" O ALA I 148 " (cutoff:3.500A) removed outlier: 7.135A pdb=" N THR I 150 " --> pdb=" O GLY I 137 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N GLY I 137 " --> pdb=" O THR I 150 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N TYR I 152 " --> pdb=" O LYS I 135 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N LYS I 135 " --> pdb=" O TYR I 152 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU I 154 " --> pdb=" O ASN I 133 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ASN I 133 " --> pdb=" O LEU I 154 " (cutoff:3.500A) removed outlier: 4.935A pdb=" N VAL I 134 " --> pdb=" O ASN A 209 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N SER I 136 " --> pdb=" O THR A 207 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N THR A 207 " --> pdb=" O SER I 136 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N VAL A 204 " --> pdb=" O ALA A 188 " (cutoff:3.500A) removed outlier: 5.867A pdb=" N ILE A 171 " --> pdb=" O ASN A 165 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N ASN A 165 " --> pdb=" O ILE A 171 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N SER A 173 " --> pdb=" O VAL A 163 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N ILE A 146 " --> pdb=" O ALA A 141 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N ALA A 141 " --> pdb=" O ILE A 146 " (cutoff:3.500A) removed outlier: 7.241A pdb=" N ALA A 148 " --> pdb=" O VAL A 139 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N VAL A 139 " --> pdb=" O ALA A 148 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N THR A 150 " --> pdb=" O GLY A 137 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N GLY A 137 " --> pdb=" O THR A 150 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N TYR A 152 " --> pdb=" O LYS A 135 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N LYS A 135 " --> pdb=" O TYR A 152 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU A 154 " --> pdb=" O ASN A 133 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ASN A 133 " --> pdb=" O LEU A 154 " (cutoff:3.500A) removed outlier: 4.935A pdb=" N VAL A 134 " --> pdb=" O ASN B 209 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N SER A 136 " --> pdb=" O THR B 207 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N THR B 207 " --> pdb=" O SER A 136 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N VAL B 204 " --> pdb=" O ALA B 188 " (cutoff:3.500A) removed outlier: 5.866A pdb=" N ILE B 171 " --> pdb=" O ASN B 165 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N ASN B 165 " --> pdb=" O ILE B 171 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N SER B 173 " --> pdb=" O VAL B 163 " (cutoff:3.500A) removed outlier: 6.924A pdb=" N ILE B 146 " --> pdb=" O ALA B 141 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N ALA B 141 " --> pdb=" O ILE B 146 " (cutoff:3.500A) removed outlier: 7.240A pdb=" N ALA B 148 " --> pdb=" O VAL B 139 " (cutoff:3.500A) removed outlier: 7.120A pdb=" N VAL B 139 " --> pdb=" O ALA B 148 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N THR B 150 " --> pdb=" O GLY B 137 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N GLY B 137 " --> pdb=" O THR B 150 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N TYR B 152 " --> pdb=" O LYS B 135 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N LYS B 135 " --> pdb=" O TYR B 152 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU B 154 " --> pdb=" O ASN B 133 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ASN B 133 " --> pdb=" O LEU B 154 " (cutoff:3.500A) removed outlier: 4.935A pdb=" N VAL B 134 " --> pdb=" O ASN C 209 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N SER B 136 " --> pdb=" O THR C 207 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N THR C 207 " --> pdb=" O SER B 136 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N VAL C 204 " --> pdb=" O ALA C 188 " (cutoff:3.500A) removed outlier: 5.867A pdb=" N ILE C 171 " --> pdb=" O ASN C 165 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N ASN C 165 " --> pdb=" O ILE C 171 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N SER C 173 " --> pdb=" O VAL C 163 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N ILE C 146 " --> pdb=" O ALA C 141 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N ALA C 141 " --> pdb=" O ILE C 146 " (cutoff:3.500A) removed outlier: 7.240A pdb=" N ALA C 148 " --> pdb=" O VAL C 139 " (cutoff:3.500A) removed outlier: 7.120A pdb=" N VAL C 139 " --> pdb=" O ALA C 148 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N THR C 150 " --> pdb=" O GLY C 137 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N GLY C 137 " --> pdb=" O THR C 150 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N TYR C 152 " --> pdb=" O LYS C 135 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N LYS C 135 " --> pdb=" O TYR C 152 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N LEU C 154 " --> pdb=" O ASN C 133 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ASN C 133 " --> pdb=" O LEU C 154 " (cutoff:3.500A) removed outlier: 4.935A pdb=" N VAL C 134 " --> pdb=" O ASN D 209 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N SER C 136 " --> pdb=" O THR D 207 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N THR D 207 " --> pdb=" O SER C 136 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N VAL D 204 " --> pdb=" O ALA D 188 " (cutoff:3.500A) removed outlier: 5.866A pdb=" N ILE D 171 " --> pdb=" O ASN D 165 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N ASN D 165 " --> pdb=" O ILE D 171 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N SER D 173 " --> pdb=" O VAL D 163 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N ILE D 146 " --> pdb=" O ALA D 141 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N ALA D 141 " --> pdb=" O ILE D 146 " (cutoff:3.500A) removed outlier: 7.241A pdb=" N ALA D 148 " --> pdb=" O VAL D 139 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N VAL D 139 " --> pdb=" O ALA D 148 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N THR D 150 " --> pdb=" O GLY D 137 " (cutoff:3.500A) removed outlier: 7.082A pdb=" N GLY D 137 " --> pdb=" O THR D 150 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N TYR D 152 " --> pdb=" O LYS D 135 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N LYS D 135 " --> pdb=" O TYR D 152 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU D 154 " --> pdb=" O ASN D 133 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ASN D 133 " --> pdb=" O LEU D 154 " (cutoff:3.500A) removed outlier: 4.936A pdb=" N VAL D 134 " --> pdb=" O ASN E 209 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N SER D 136 " --> pdb=" O THR E 207 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N THR E 207 " --> pdb=" O SER D 136 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N VAL E 204 " --> pdb=" O ALA E 188 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'A' and resid 13 through 14 removed outlier: 5.867A pdb=" N ILE I 171 " --> pdb=" O ASN I 165 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N ASN I 165 " --> pdb=" O ILE I 171 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N SER I 173 " --> pdb=" O VAL I 163 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N ILE I 146 " --> pdb=" O ALA I 141 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N ALA I 141 " --> pdb=" O ILE I 146 " (cutoff:3.500A) removed outlier: 7.241A pdb=" N ALA I 148 " --> pdb=" O VAL I 139 " (cutoff:3.500A) removed outlier: 7.120A pdb=" N VAL I 139 " --> pdb=" O ALA I 148 " (cutoff:3.500A) removed outlier: 7.135A pdb=" N THR I 150 " --> pdb=" O GLY I 137 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N GLY I 137 " --> pdb=" O THR I 150 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N TYR I 152 " --> pdb=" O LYS I 135 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N LYS I 135 " --> pdb=" O TYR I 152 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU I 154 " --> pdb=" O ASN I 133 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ASN I 133 " --> pdb=" O LEU I 154 " (cutoff:3.500A) removed outlier: 4.935A pdb=" N VAL I 134 " --> pdb=" O ASN A 209 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N SER I 136 " --> pdb=" O THR A 207 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N THR A 207 " --> pdb=" O SER I 136 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N VAL A 204 " --> pdb=" O ALA A 188 " (cutoff:3.500A) removed outlier: 5.867A pdb=" N ILE A 171 " --> pdb=" O ASN A 165 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N ASN A 165 " --> pdb=" O ILE A 171 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N SER A 173 " --> pdb=" O VAL A 163 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N ILE A 146 " --> pdb=" O ALA A 141 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N ALA A 141 " --> pdb=" O ILE A 146 " (cutoff:3.500A) removed outlier: 7.241A pdb=" N ALA A 148 " --> pdb=" O VAL A 139 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N VAL A 139 " --> pdb=" O ALA A 148 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N THR A 150 " --> pdb=" O GLY A 137 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N GLY A 137 " --> pdb=" O THR A 150 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N TYR A 152 " --> pdb=" O LYS A 135 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N LYS A 135 " --> pdb=" O TYR A 152 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU A 154 " --> pdb=" O ASN A 133 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ASN A 133 " --> pdb=" O LEU A 154 " (cutoff:3.500A) removed outlier: 4.935A pdb=" N VAL A 134 " --> pdb=" O ASN B 209 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N SER A 136 " --> pdb=" O THR B 207 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N THR B 207 " --> pdb=" O SER A 136 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N VAL B 204 " --> pdb=" O ALA B 188 " (cutoff:3.500A) removed outlier: 5.866A pdb=" N ILE B 171 " --> pdb=" O ASN B 165 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N ASN B 165 " --> pdb=" O ILE B 171 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N SER B 173 " --> pdb=" O VAL B 163 " (cutoff:3.500A) removed outlier: 6.924A pdb=" N ILE B 146 " --> pdb=" O ALA B 141 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N ALA B 141 " --> pdb=" O ILE B 146 " (cutoff:3.500A) removed outlier: 7.240A pdb=" N ALA B 148 " --> pdb=" O VAL B 139 " (cutoff:3.500A) removed outlier: 7.120A pdb=" N VAL B 139 " --> pdb=" O ALA B 148 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N THR B 150 " --> pdb=" O GLY B 137 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N GLY B 137 " --> pdb=" O THR B 150 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N TYR B 152 " --> pdb=" O LYS B 135 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N LYS B 135 " --> pdb=" O TYR B 152 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU B 154 " --> pdb=" O ASN B 133 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ASN B 133 " --> pdb=" O LEU B 154 " (cutoff:3.500A) removed outlier: 4.935A pdb=" N VAL B 134 " --> pdb=" O ASN C 209 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N SER B 136 " --> pdb=" O THR C 207 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N THR C 207 " --> pdb=" O SER B 136 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N VAL C 204 " --> pdb=" O ALA C 188 " (cutoff:3.500A) removed outlier: 5.867A pdb=" N ILE C 171 " --> pdb=" O ASN C 165 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N ASN C 165 " --> pdb=" O ILE C 171 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N SER C 173 " --> pdb=" O VAL C 163 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N ILE C 146 " --> pdb=" O ALA C 141 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N ALA C 141 " --> pdb=" O ILE C 146 " (cutoff:3.500A) removed outlier: 7.240A pdb=" N ALA C 148 " --> pdb=" O VAL C 139 " (cutoff:3.500A) removed outlier: 7.120A pdb=" N VAL C 139 " --> pdb=" O ALA C 148 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N THR C 150 " --> pdb=" O GLY C 137 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N GLY C 137 " --> pdb=" O THR C 150 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N TYR C 152 " --> pdb=" O LYS C 135 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N LYS C 135 " --> pdb=" O TYR C 152 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N LEU C 154 " --> pdb=" O ASN C 133 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ASN C 133 " --> pdb=" O LEU C 154 " (cutoff:3.500A) removed outlier: 4.935A pdb=" N VAL C 134 " --> pdb=" O ASN D 209 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N SER C 136 " --> pdb=" O THR D 207 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N THR D 207 " --> pdb=" O SER C 136 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N VAL D 204 " --> pdb=" O ALA D 188 " (cutoff:3.500A) removed outlier: 5.866A pdb=" N ILE D 171 " --> pdb=" O ASN D 165 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N ASN D 165 " --> pdb=" O ILE D 171 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N SER D 173 " --> pdb=" O VAL D 163 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N ILE D 146 " --> pdb=" O ALA D 141 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N ALA D 141 " --> pdb=" O ILE D 146 " (cutoff:3.500A) removed outlier: 7.241A pdb=" N ALA D 148 " --> pdb=" O VAL D 139 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N VAL D 139 " --> pdb=" O ALA D 148 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N THR D 150 " --> pdb=" O GLY D 137 " (cutoff:3.500A) removed outlier: 7.082A pdb=" N GLY D 137 " --> pdb=" O THR D 150 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N TYR D 152 " --> pdb=" O LYS D 135 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N LYS D 135 " --> pdb=" O TYR D 152 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU D 154 " --> pdb=" O ASN D 133 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ASN D 133 " --> pdb=" O LEU D 154 " (cutoff:3.500A) removed outlier: 4.936A pdb=" N VAL D 134 " --> pdb=" O ASN E 209 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N SER D 136 " --> pdb=" O THR E 207 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N THR E 207 " --> pdb=" O SER D 136 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N VAL E 204 " --> pdb=" O ALA E 188 " (cutoff:3.500A) removed outlier: 5.866A pdb=" N ILE E 171 " --> pdb=" O ASN E 165 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N ASN E 165 " --> pdb=" O ILE E 171 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N SER E 173 " --> pdb=" O VAL E 163 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N GLN E 42 " --> pdb=" O GLY E 125 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'G' and resid 13 through 14 removed outlier: 5.867A pdb=" N ILE F 171 " --> pdb=" O ASN F 165 " (cutoff:3.500A) removed outlier: 6.403A pdb=" N ASN F 165 " --> pdb=" O ILE F 171 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N SER F 173 " --> pdb=" O VAL F 163 " (cutoff:3.500A) removed outlier: 6.924A pdb=" N ILE F 146 " --> pdb=" O ALA F 141 " (cutoff:3.500A) removed outlier: 6.985A pdb=" N ALA F 141 " --> pdb=" O ILE F 146 " (cutoff:3.500A) removed outlier: 7.241A pdb=" N ALA F 148 " --> pdb=" O VAL F 139 " (cutoff:3.500A) removed outlier: 7.120A pdb=" N VAL F 139 " --> pdb=" O ALA F 148 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N THR F 150 " --> pdb=" O GLY F 137 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N GLY F 137 " --> pdb=" O THR F 150 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N TYR F 152 " --> pdb=" O LYS F 135 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N LYS F 135 " --> pdb=" O TYR F 152 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU F 154 " --> pdb=" O ASN F 133 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ASN F 133 " --> pdb=" O LEU F 154 " (cutoff:3.500A) removed outlier: 4.936A pdb=" N VAL F 134 " --> pdb=" O ASN G 209 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N SER F 136 " --> pdb=" O THR G 207 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N THR G 207 " --> pdb=" O SER F 136 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N VAL G 204 " --> pdb=" O ALA G 188 " (cutoff:3.500A) removed outlier: 5.867A pdb=" N ILE G 171 " --> pdb=" O ASN G 165 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N ASN G 165 " --> pdb=" O ILE G 171 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N SER G 173 " --> pdb=" O VAL G 163 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N ILE G 146 " --> pdb=" O ALA G 141 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N ALA G 141 " --> pdb=" O ILE G 146 " (cutoff:3.500A) removed outlier: 7.241A pdb=" N ALA G 148 " --> pdb=" O VAL G 139 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N VAL G 139 " --> pdb=" O ALA G 148 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N THR G 150 " --> pdb=" O GLY G 137 " (cutoff:3.500A) removed outlier: 7.082A pdb=" N GLY G 137 " --> pdb=" O THR G 150 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N TYR G 152 " --> pdb=" O LYS G 135 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N LYS G 135 " --> pdb=" O TYR G 152 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU G 154 " --> pdb=" O ASN G 133 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ASN G 133 " --> pdb=" O LEU G 154 " (cutoff:3.500A) removed outlier: 4.909A pdb=" N VAL G 134 " --> pdb=" O ASN H 209 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N THR H 207 " --> pdb=" O SER G 136 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N VAL H 204 " --> pdb=" O ALA H 188 " (cutoff:3.500A) removed outlier: 5.866A pdb=" N ILE H 171 " --> pdb=" O ASN H 165 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N ASN H 165 " --> pdb=" O ILE H 171 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N SER H 173 " --> pdb=" O VAL H 163 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N GLN H 42 " --> pdb=" O GLY H 125 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'F' and resid 41 through 42 removed outlier: 3.698A pdb=" N GLN F 42 " --> pdb=" O GLY F 125 " (cutoff:3.500A) removed outlier: 6.924A pdb=" N ILE F 146 " --> pdb=" O ALA F 141 " (cutoff:3.500A) removed outlier: 6.985A pdb=" N ALA F 141 " --> pdb=" O ILE F 146 " (cutoff:3.500A) removed outlier: 7.241A pdb=" N ALA F 148 " --> pdb=" O VAL F 139 " (cutoff:3.500A) removed outlier: 7.120A pdb=" N VAL F 139 " --> pdb=" O ALA F 148 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N THR F 150 " --> pdb=" O GLY F 137 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N GLY F 137 " --> pdb=" O THR F 150 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N TYR F 152 " --> pdb=" O LYS F 135 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N LYS F 135 " --> pdb=" O TYR F 152 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU F 154 " --> pdb=" O ASN F 133 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ASN F 133 " --> pdb=" O LEU F 154 " (cutoff:3.500A) removed outlier: 4.936A pdb=" N VAL F 134 " --> pdb=" O ASN G 209 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N SER F 136 " --> pdb=" O THR G 207 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N THR G 207 " --> pdb=" O SER F 136 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N VAL G 204 " --> pdb=" O ALA G 188 " (cutoff:3.500A) removed outlier: 5.867A pdb=" N ILE G 171 " --> pdb=" O ASN G 165 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N ASN G 165 " --> pdb=" O ILE G 171 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N SER G 173 " --> pdb=" O VAL G 163 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N ILE G 146 " --> pdb=" O ALA G 141 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N ALA G 141 " --> pdb=" O ILE G 146 " (cutoff:3.500A) removed outlier: 7.241A pdb=" N ALA G 148 " --> pdb=" O VAL G 139 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N VAL G 139 " --> pdb=" O ALA G 148 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N THR G 150 " --> pdb=" O GLY G 137 " (cutoff:3.500A) removed outlier: 7.082A pdb=" N GLY G 137 " --> pdb=" O THR G 150 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N TYR G 152 " --> pdb=" O LYS G 135 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N LYS G 135 " --> pdb=" O TYR G 152 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU G 154 " --> pdb=" O ASN G 133 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ASN G 133 " --> pdb=" O LEU G 154 " (cutoff:3.500A) removed outlier: 4.909A pdb=" N VAL G 134 " --> pdb=" O ASN H 209 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N THR H 207 " --> pdb=" O SER G 136 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N VAL H 204 " --> pdb=" O ALA H 188 " (cutoff:3.500A) removed outlier: 5.866A pdb=" N ILE H 171 " --> pdb=" O ASN H 165 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N ASN H 165 " --> pdb=" O ILE H 171 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N SER H 173 " --> pdb=" O VAL H 163 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N GLN H 42 " --> pdb=" O GLY H 125 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'H' and resid 13 through 14 removed outlier: 5.867A pdb=" N ILE G 171 " --> pdb=" O ASN G 165 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N ASN G 165 " --> pdb=" O ILE G 171 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N SER G 173 " --> pdb=" O VAL G 163 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N ILE G 146 " --> pdb=" O ALA G 141 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N ALA G 141 " --> pdb=" O ILE G 146 " (cutoff:3.500A) removed outlier: 7.241A pdb=" N ALA G 148 " --> pdb=" O VAL G 139 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N VAL G 139 " --> pdb=" O ALA G 148 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N THR G 150 " --> pdb=" O GLY G 137 " (cutoff:3.500A) removed outlier: 7.082A pdb=" N GLY G 137 " --> pdb=" O THR G 150 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N TYR G 152 " --> pdb=" O LYS G 135 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N LYS G 135 " --> pdb=" O TYR G 152 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU G 154 " --> pdb=" O ASN G 133 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ASN G 133 " --> pdb=" O LEU G 154 " (cutoff:3.500A) removed outlier: 4.909A pdb=" N VAL G 134 " --> pdb=" O ASN H 209 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N THR H 207 " --> pdb=" O SER G 136 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N VAL H 204 " --> pdb=" O ALA H 188 " (cutoff:3.500A) removed outlier: 5.866A pdb=" N ILE H 171 " --> pdb=" O ASN H 165 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N ASN H 165 " --> pdb=" O ILE H 171 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N SER H 173 " --> pdb=" O VAL H 163 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N GLN H 42 " --> pdb=" O GLY H 125 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'G' and resid 41 through 42 removed outlier: 3.698A pdb=" N GLN G 42 " --> pdb=" O GLY G 125 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N ILE G 146 " --> pdb=" O ALA G 141 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N ALA G 141 " --> pdb=" O ILE G 146 " (cutoff:3.500A) removed outlier: 7.241A pdb=" N ALA G 148 " --> pdb=" O VAL G 139 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N VAL G 139 " --> pdb=" O ALA G 148 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N THR G 150 " --> pdb=" O GLY G 137 " (cutoff:3.500A) removed outlier: 7.082A pdb=" N GLY G 137 " --> pdb=" O THR G 150 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N TYR G 152 " --> pdb=" O LYS G 135 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N LYS G 135 " --> pdb=" O TYR G 152 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU G 154 " --> pdb=" O ASN G 133 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ASN G 133 " --> pdb=" O LEU G 154 " (cutoff:3.500A) removed outlier: 4.909A pdb=" N VAL G 134 " --> pdb=" O ASN H 209 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N THR H 207 " --> pdb=" O SER G 136 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N VAL H 204 " --> pdb=" O ALA H 188 " (cutoff:3.500A) removed outlier: 5.866A pdb=" N ILE H 171 " --> pdb=" O ASN H 165 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N ASN H 165 " --> pdb=" O ILE H 171 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N SER H 173 " --> pdb=" O VAL H 163 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N GLN H 42 " --> pdb=" O GLY H 125 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'I' and resid 13 through 14 removed outlier: 5.866A pdb=" N ILE H 171 " --> pdb=" O ASN H 165 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N ASN H 165 " --> pdb=" O ILE H 171 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N SER H 173 " --> pdb=" O VAL H 163 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N GLN H 42 " --> pdb=" O GLY H 125 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'A' and resid 34 through 37 removed outlier: 6.340A pdb=" N ILE A 34 " --> pdb=" O ILE A 79 " (cutoff:3.500A) removed outlier: 7.497A pdb=" N LEU A 81 " --> pdb=" O ILE A 34 " (cutoff:3.500A) removed outlier: 6.893A pdb=" N VAL A 36 " --> pdb=" O LEU A 81 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC1 Processing sheet with id=AC2, first strand: chain 'B' and resid 34 through 37 removed outlier: 6.340A pdb=" N ILE B 34 " --> pdb=" O ILE B 79 " (cutoff:3.500A) removed outlier: 7.497A pdb=" N LEU B 81 " --> pdb=" O ILE B 34 " (cutoff:3.500A) removed outlier: 6.893A pdb=" N VAL B 36 " --> pdb=" O LEU B 81 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC2 Processing sheet with id=AC3, first strand: chain 'C' and resid 34 through 37 removed outlier: 6.340A pdb=" N ILE C 34 " --> pdb=" O ILE C 79 " (cutoff:3.500A) removed outlier: 7.496A pdb=" N LEU C 81 " --> pdb=" O ILE C 34 " (cutoff:3.500A) removed outlier: 6.893A pdb=" N VAL C 36 " --> pdb=" O LEU C 81 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC3 Processing sheet with id=AC4, first strand: chain 'D' and resid 34 through 37 removed outlier: 6.341A pdb=" N ILE D 34 " --> pdb=" O ILE D 79 " (cutoff:3.500A) removed outlier: 7.496A pdb=" N LEU D 81 " --> pdb=" O ILE D 34 " (cutoff:3.500A) removed outlier: 6.893A pdb=" N VAL D 36 " --> pdb=" O LEU D 81 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC4 Processing sheet with id=AC5, first strand: chain 'E' and resid 34 through 37 removed outlier: 6.340A pdb=" N ILE E 34 " --> pdb=" O ILE E 79 " (cutoff:3.500A) removed outlier: 7.497A pdb=" N LEU E 81 " --> pdb=" O ILE E 34 " (cutoff:3.500A) removed outlier: 6.894A pdb=" N VAL E 36 " --> pdb=" O LEU E 81 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC5 Processing sheet with id=AC6, first strand: chain 'F' and resid 34 through 37 removed outlier: 6.340A pdb=" N ILE F 34 " --> pdb=" O ILE F 79 " (cutoff:3.500A) removed outlier: 7.497A pdb=" N LEU F 81 " --> pdb=" O ILE F 34 " (cutoff:3.500A) removed outlier: 6.893A pdb=" N VAL F 36 " --> pdb=" O LEU F 81 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC6 Processing sheet with id=AC7, first strand: chain 'G' and resid 34 through 37 removed outlier: 6.340A pdb=" N ILE G 34 " --> pdb=" O ILE G 79 " (cutoff:3.500A) removed outlier: 7.496A pdb=" N LEU G 81 " --> pdb=" O ILE G 34 " (cutoff:3.500A) removed outlier: 6.893A pdb=" N VAL G 36 " --> pdb=" O LEU G 81 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC7 Processing sheet with id=AC8, first strand: chain 'H' and resid 34 through 37 removed outlier: 6.340A pdb=" N ILE H 34 " --> pdb=" O ILE H 79 " (cutoff:3.500A) removed outlier: 7.497A pdb=" N LEU H 81 " --> pdb=" O ILE H 34 " (cutoff:3.500A) removed outlier: 6.893A pdb=" N VAL H 36 " --> pdb=" O LEU H 81 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC8 Processing sheet with id=AC9, first strand: chain 'I' and resid 34 through 37 removed outlier: 6.340A pdb=" N ILE I 34 " --> pdb=" O ILE I 79 " (cutoff:3.500A) removed outlier: 7.497A pdb=" N LEU I 81 " --> pdb=" O ILE I 34 " (cutoff:3.500A) removed outlier: 6.893A pdb=" N VAL I 36 " --> pdb=" O LEU I 81 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC9 2279 hydrogen bonds defined for protein. 6585 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: 9.59 Time building geometry restraints manager: 8.43 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 6555 1.34 - 1.45: 2668 1.45 - 1.57: 10712 1.57 - 1.69: 0 1.69 - 1.80: 135 Bond restraints: 20070 Sorted by residual: bond pdb=" N ASP C 195 " pdb=" CA ASP C 195 " ideal model delta sigma weight residual 1.457 1.497 -0.041 1.32e-02 5.74e+03 9.45e+00 bond pdb=" N ASP I 195 " pdb=" CA ASP I 195 " ideal model delta sigma weight residual 1.457 1.496 -0.040 1.32e-02 5.74e+03 9.02e+00 bond pdb=" N ASP D 195 " pdb=" CA ASP D 195 " ideal model delta sigma weight residual 1.457 1.496 -0.039 1.32e-02 5.74e+03 8.95e+00 bond pdb=" N ASP E 195 " pdb=" CA ASP E 195 " ideal model delta sigma weight residual 1.457 1.496 -0.039 1.32e-02 5.74e+03 8.95e+00 bond pdb=" N ASP H 195 " pdb=" CA ASP H 195 " ideal model delta sigma weight residual 1.457 1.496 -0.039 1.32e-02 5.74e+03 8.94e+00 ... (remaining 20065 not shown) Histogram of bond angle deviations from ideal: 99.91 - 106.73: 675 106.73 - 113.55: 10784 113.55 - 120.36: 7457 120.36 - 127.18: 8111 127.18 - 133.99: 189 Bond angle restraints: 27216 Sorted by residual: angle pdb=" C ILE E 194 " pdb=" N ASP E 195 " pdb=" CA ASP E 195 " ideal model delta sigma weight residual 121.31 131.40 -10.09 1.49e+00 4.50e-01 4.59e+01 angle pdb=" C ILE F 194 " pdb=" N ASP F 195 " pdb=" CA ASP F 195 " ideal model delta sigma weight residual 121.31 131.40 -10.09 1.49e+00 4.50e-01 4.58e+01 angle pdb=" C ILE G 194 " pdb=" N ASP G 195 " pdb=" CA ASP G 195 " ideal model delta sigma weight residual 121.31 131.39 -10.08 1.49e+00 4.50e-01 4.58e+01 angle pdb=" C ILE A 194 " pdb=" N ASP A 195 " pdb=" CA ASP A 195 " ideal model delta sigma weight residual 121.31 131.39 -10.08 1.49e+00 4.50e-01 4.57e+01 angle pdb=" C ILE B 194 " pdb=" N ASP B 195 " pdb=" CA ASP B 195 " ideal model delta sigma weight residual 121.31 131.38 -10.07 1.49e+00 4.50e-01 4.57e+01 ... (remaining 27211 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.24: 10606 15.24 - 30.48: 1121 30.48 - 45.71: 261 45.71 - 60.95: 72 60.95 - 76.19: 54 Dihedral angle restraints: 12114 sinusoidal: 4824 harmonic: 7290 Sorted by residual: dihedral pdb=" CA ASP F 195 " pdb=" C ASP F 195 " pdb=" N TYR F 196 " pdb=" CA TYR F 196 " ideal model delta harmonic sigma weight residual -180.00 -145.23 -34.77 0 5.00e+00 4.00e-02 4.84e+01 dihedral pdb=" CA ASP C 195 " pdb=" C ASP C 195 " pdb=" N TYR C 196 " pdb=" CA TYR C 196 " ideal model delta harmonic sigma weight residual -180.00 -145.24 -34.76 0 5.00e+00 4.00e-02 4.83e+01 dihedral pdb=" CA ASP D 195 " pdb=" C ASP D 195 " pdb=" N TYR D 196 " pdb=" CA TYR D 196 " ideal model delta harmonic sigma weight residual -180.00 -145.24 -34.76 0 5.00e+00 4.00e-02 4.83e+01 ... (remaining 12111 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.036: 1816 0.036 - 0.072: 853 0.072 - 0.108: 216 0.108 - 0.144: 136 0.144 - 0.179: 30 Chirality restraints: 3051 Sorted by residual: chirality pdb=" CA VAL H 139 " pdb=" N VAL H 139 " pdb=" C VAL H 139 " pdb=" CB VAL H 139 " both_signs ideal model delta sigma weight residual False 2.44 2.62 -0.18 2.00e-01 2.50e+01 8.04e-01 chirality pdb=" CA VAL F 139 " pdb=" N VAL F 139 " pdb=" C VAL F 139 " pdb=" CB VAL F 139 " both_signs ideal model delta sigma weight residual False 2.44 2.62 -0.18 2.00e-01 2.50e+01 7.93e-01 chirality pdb=" CA VAL D 139 " pdb=" N VAL D 139 " pdb=" C VAL D 139 " pdb=" CB VAL D 139 " both_signs ideal model delta sigma weight residual False 2.44 2.62 -0.18 2.00e-01 2.50e+01 7.91e-01 ... (remaining 3048 not shown) Planarity restraints: 3591 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ASN O 15 " 0.036 5.00e-02 4.00e+02 5.47e-02 4.78e+00 pdb=" N PRO O 16 " -0.095 5.00e-02 4.00e+02 pdb=" CA PRO O 16 " 0.028 5.00e-02 4.00e+02 pdb=" CD PRO O 16 " 0.030 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ASN M 15 " -0.036 5.00e-02 4.00e+02 5.46e-02 4.77e+00 pdb=" N PRO M 16 " 0.094 5.00e-02 4.00e+02 pdb=" CA PRO M 16 " -0.028 5.00e-02 4.00e+02 pdb=" CD PRO M 16 " -0.030 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ASN R 15 " 0.036 5.00e-02 4.00e+02 5.45e-02 4.75e+00 pdb=" N PRO R 16 " -0.094 5.00e-02 4.00e+02 pdb=" CA PRO R 16 " 0.028 5.00e-02 4.00e+02 pdb=" CD PRO R 16 " 0.030 5.00e-02 4.00e+02 ... (remaining 3588 not shown) Histogram of nonbonded interaction distances: 2.39 - 2.90: 7510 2.90 - 3.40: 17287 3.40 - 3.90: 31109 3.90 - 4.40: 34729 4.40 - 4.90: 63947 Nonbonded interactions: 154582 Sorted by model distance: nonbonded pdb=" O GLN I 197 " pdb=" NH1 ARG I 198 " model vdw 2.395 2.520 nonbonded pdb=" O GLN D 197 " pdb=" NH1 ARG D 198 " model vdw 2.395 2.520 nonbonded pdb=" O GLN A 197 " pdb=" NH1 ARG A 198 " model vdw 2.395 2.520 nonbonded pdb=" O GLN G 197 " pdb=" NH1 ARG G 198 " model vdw 2.395 2.520 nonbonded pdb=" O GLN F 197 " pdb=" NH1 ARG F 198 " model vdw 2.395 2.520 ... (remaining 154577 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' } ncs_group { reference = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 72 5.16 5 C 12438 2.51 5 N 3411 2.21 5 O 3780 1.98 5 sf(0) = scattering factor at diffraction angle 0. Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.380 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.010 Extract box with map and model: 5.270 Check model and map are aligned: 0.300 Process input model: 55.260 Find NCS groups from input model: 1.450 Set up NCS constraints: 0.190 Set refine NCS operators: 0.000 Set scattering table: 0.200 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:3.130 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 67.190 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8379 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.005 0.041 20070 Z= 0.356 Angle : 0.836 10.647 27216 Z= 0.485 Chirality : 0.050 0.179 3051 Planarity : 0.006 0.055 3591 Dihedral : 14.700 76.188 7434 Min Nonbonded Distance : 2.395 Molprobity Statistics. All-atom Clashscore : 4.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.07 % Favored : 94.93 % Rotamer Outliers : 0.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.67 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.38 % 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: -4.67 (0.14), residues: 2484 helix: -4.68 (0.06), residues: 738 sheet: -2.08 (0.18), residues: 720 loop : -2.35 (0.17), residues: 1026 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4968 Ramachandran restraints generated. 2484 Oldfield, 0 Emsley, 2484 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4968 Ramachandran restraints generated. 2484 Oldfield, 0 Emsley, 2484 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 409 residues out of total 2151 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 400 time to evaluate : 2.396 Fit side-chains outliers start: 9 outliers final: 9 residues processed: 408 average time/residue: 0.3678 time to fit residues: 217.6696 Evaluate side-chains 284 residues out of total 2151 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 275 time to evaluate : 2.575 Switching outliers to nearest non-outliers outliers start: 9 outliers final: 0 residues processed: 9 average time/residue: 0.1744 time to fit residues: 6.4548 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 243 random chunks: chunk 205 optimal weight: 1.9990 chunk 184 optimal weight: 0.8980 chunk 102 optimal weight: 0.7980 chunk 62 optimal weight: 0.7980 chunk 124 optimal weight: 0.1980 chunk 98 optimal weight: 3.9990 chunk 190 optimal weight: 0.9980 chunk 73 optimal weight: 2.9990 chunk 115 optimal weight: 2.9990 chunk 141 optimal weight: 1.9990 chunk 220 optimal weight: 0.9980 overall best weight: 0.7380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 91 ASN B 91 ASN C 91 ASN D 91 ASN E 91 ASN F 91 ASN F 114 GLN G 91 ASN H 91 ASN I 91 ASN ** J 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 11 ASN ** N 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 11 ASN ** O 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 11 ASN ** P 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 11 ASN ** Q 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 11 ASN ** R 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8314 moved from start: 0.2272 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.024 20070 Z= 0.200 Angle : 0.570 6.935 27216 Z= 0.305 Chirality : 0.043 0.150 3051 Planarity : 0.005 0.041 3591 Dihedral : 4.683 24.911 2736 Min Nonbonded Distance : 2.276 Molprobity Statistics. All-atom Clashscore : 8.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.46 % Favored : 97.54 % Rotamer Outliers : 0.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.67 % 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: -3.10 (0.15), residues: 2484 helix: -2.78 (0.12), residues: 756 sheet: -1.33 (0.19), residues: 738 loop : -1.78 (0.20), residues: 990 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4968 Ramachandran restraints generated. 2484 Oldfield, 0 Emsley, 2484 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4968 Ramachandran restraints generated. 2484 Oldfield, 0 Emsley, 2484 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 354 residues out of total 2151 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 335 time to evaluate : 2.396 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 19 outliers final: 12 residues processed: 347 average time/residue: 0.3432 time to fit residues: 178.8890 Evaluate side-chains 290 residues out of total 2151 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 278 time to evaluate : 2.250 Switching outliers to nearest non-outliers outliers start: 12 outliers final: 0 residues processed: 12 average time/residue: 0.2419 time to fit residues: 8.2316 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 243 random chunks: chunk 122 optimal weight: 4.9990 chunk 68 optimal weight: 1.9990 chunk 183 optimal weight: 2.9990 chunk 150 optimal weight: 0.7980 chunk 60 optimal weight: 3.9990 chunk 221 optimal weight: 1.9990 chunk 238 optimal weight: 0.5980 chunk 196 optimal weight: 0.2980 chunk 219 optimal weight: 0.9980 chunk 75 optimal weight: 3.9990 chunk 177 optimal weight: 9.9990 overall best weight: 0.9382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 55 ASN ** J 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8330 moved from start: 0.2593 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.026 20070 Z= 0.220 Angle : 0.568 8.170 27216 Z= 0.298 Chirality : 0.043 0.157 3051 Planarity : 0.004 0.033 3591 Dihedral : 4.371 27.216 2736 Min Nonbonded Distance : 2.286 Molprobity Statistics. All-atom Clashscore : 8.56 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.46 % Favored : 96.54 % Rotamer Outliers : 1.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.67 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.72 (0.17), residues: 2484 helix: -1.07 (0.17), residues: 756 sheet: -0.66 (0.20), residues: 729 loop : -1.39 (0.20), residues: 999 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4968 Ramachandran restraints generated. 2484 Oldfield, 0 Emsley, 2484 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4968 Ramachandran restraints generated. 2484 Oldfield, 0 Emsley, 2484 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 330 residues out of total 2151 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 31 poor density : 299 time to evaluate : 2.374 Fit side-chains outliers start: 31 outliers final: 15 residues processed: 323 average time/residue: 0.3440 time to fit residues: 165.9023 Evaluate side-chains 301 residues out of total 2151 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 286 time to evaluate : 2.485 Switching outliers to nearest non-outliers outliers start: 15 outliers final: 0 residues processed: 15 average time/residue: 0.1741 time to fit residues: 8.2924 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 243 random chunks: chunk 218 optimal weight: 1.9990 chunk 166 optimal weight: 6.9990 chunk 114 optimal weight: 4.9990 chunk 24 optimal weight: 1.9990 chunk 105 optimal weight: 2.9990 chunk 148 optimal weight: 0.6980 chunk 221 optimal weight: 2.9990 chunk 234 optimal weight: 0.8980 chunk 115 optimal weight: 2.9990 chunk 210 optimal weight: 0.8980 chunk 63 optimal weight: 0.1980 overall best weight: 0.9382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** J 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8327 moved from start: 0.2816 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.035 20070 Z= 0.217 Angle : 0.555 7.412 27216 Z= 0.291 Chirality : 0.043 0.155 3051 Planarity : 0.004 0.030 3591 Dihedral : 4.213 25.715 2736 Min Nonbonded Distance : 2.257 Molprobity Statistics. All-atom Clashscore : 8.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.18 % Favored : 96.82 % Rotamer Outliers : 1.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.67 % 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: -0.95 (0.17), residues: 2484 helix: -0.05 (0.19), residues: 756 sheet: -0.29 (0.20), residues: 729 loop : -1.22 (0.20), residues: 999 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4968 Ramachandran restraints generated. 2484 Oldfield, 0 Emsley, 2484 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4968 Ramachandran restraints generated. 2484 Oldfield, 0 Emsley, 2484 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 320 residues out of total 2151 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 292 time to evaluate : 2.537 Fit side-chains revert: symmetry clash outliers start: 28 outliers final: 14 residues processed: 314 average time/residue: 0.3599 time to fit residues: 169.8935 Evaluate side-chains 291 residues out of total 2151 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 277 time to evaluate : 2.320 Switching outliers to nearest non-outliers outliers start: 14 outliers final: 0 residues processed: 14 average time/residue: 0.1752 time to fit residues: 7.9270 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 243 random chunks: chunk 195 optimal weight: 3.9990 chunk 133 optimal weight: 2.9990 chunk 3 optimal weight: 3.9990 chunk 174 optimal weight: 3.9990 chunk 96 optimal weight: 0.7980 chunk 200 optimal weight: 2.9990 chunk 162 optimal weight: 2.9990 chunk 0 optimal weight: 5.9990 chunk 119 optimal weight: 1.9990 chunk 210 optimal weight: 3.9990 chunk 59 optimal weight: 2.9990 overall best weight: 2.3588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 62 GLN ** J 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8403 moved from start: 0.2946 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.007 0.051 20070 Z= 0.476 Angle : 0.695 9.133 27216 Z= 0.362 Chirality : 0.048 0.166 3051 Planarity : 0.004 0.028 3591 Dihedral : 4.650 23.963 2736 Min Nonbonded Distance : 2.206 Molprobity Statistics. All-atom Clashscore : 9.78 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.75 % Favored : 95.25 % Rotamer Outliers : 1.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.67 % 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: -0.91 (0.18), residues: 2484 helix: 0.16 (0.19), residues: 756 sheet: -0.41 (0.20), residues: 729 loop : -1.23 (0.20), residues: 999 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4968 Ramachandran restraints generated. 2484 Oldfield, 0 Emsley, 2484 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4968 Ramachandran restraints generated. 2484 Oldfield, 0 Emsley, 2484 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 355 residues out of total 2151 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 37 poor density : 318 time to evaluate : 2.796 Fit side-chains outliers start: 37 outliers final: 26 residues processed: 345 average time/residue: 0.3813 time to fit residues: 195.6346 Evaluate side-chains 307 residues out of total 2151 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 26 poor density : 281 time to evaluate : 2.330 Switching outliers to nearest non-outliers outliers start: 26 outliers final: 0 residues processed: 26 average time/residue: 0.1722 time to fit residues: 11.7524 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 243 random chunks: chunk 79 optimal weight: 0.9980 chunk 211 optimal weight: 2.9990 chunk 46 optimal weight: 1.9990 chunk 137 optimal weight: 1.9990 chunk 57 optimal weight: 3.9990 chunk 235 optimal weight: 2.9990 chunk 195 optimal weight: 2.9990 chunk 108 optimal weight: 2.9990 chunk 19 optimal weight: 0.7980 chunk 77 optimal weight: 0.8980 chunk 123 optimal weight: 2.9990 overall best weight: 1.3384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** J 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8364 moved from start: 0.3078 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.040 20070 Z= 0.286 Angle : 0.597 7.588 27216 Z= 0.312 Chirality : 0.045 0.159 3051 Planarity : 0.003 0.024 3591 Dihedral : 4.417 25.450 2736 Min Nonbonded Distance : 2.226 Molprobity Statistics. All-atom Clashscore : 9.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.99 % Favored : 96.01 % Rotamer Outliers : 1.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.67 % 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: -0.63 (0.18), residues: 2484 helix: 0.46 (0.20), residues: 756 sheet: -0.27 (0.21), residues: 729 loop : -1.11 (0.20), residues: 999 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4968 Ramachandran restraints generated. 2484 Oldfield, 0 Emsley, 2484 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4968 Ramachandran restraints generated. 2484 Oldfield, 0 Emsley, 2484 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 321 residues out of total 2151 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 298 time to evaluate : 2.512 Fit side-chains outliers start: 23 outliers final: 11 residues processed: 310 average time/residue: 0.3721 time to fit residues: 168.9324 Evaluate side-chains 293 residues out of total 2151 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 282 time to evaluate : 2.400 Switching outliers to nearest non-outliers outliers start: 11 outliers final: 0 residues processed: 11 average time/residue: 0.1843 time to fit residues: 6.9791 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 243 random chunks: chunk 226 optimal weight: 0.9980 chunk 26 optimal weight: 1.9990 chunk 133 optimal weight: 0.8980 chunk 171 optimal weight: 3.9990 chunk 197 optimal weight: 0.5980 chunk 131 optimal weight: 0.7980 chunk 234 optimal weight: 2.9990 chunk 146 optimal weight: 2.9990 chunk 142 optimal weight: 5.9990 chunk 108 optimal weight: 2.9990 chunk 144 optimal weight: 0.9980 overall best weight: 0.8580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** J 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8335 moved from start: 0.3210 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.033 20070 Z= 0.204 Angle : 0.542 7.145 27216 Z= 0.284 Chirality : 0.043 0.154 3051 Planarity : 0.003 0.024 3591 Dihedral : 4.191 25.800 2736 Min Nonbonded Distance : 2.231 Molprobity Statistics. All-atom Clashscore : 8.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.86 % Favored : 96.14 % Rotamer Outliers : 0.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.67 % 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: -0.32 (0.18), residues: 2484 helix: 0.75 (0.20), residues: 756 sheet: -0.10 (0.21), residues: 729 loop : -0.94 (0.21), residues: 999 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4968 Ramachandran restraints generated. 2484 Oldfield, 0 Emsley, 2484 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4968 Ramachandran restraints generated. 2484 Oldfield, 0 Emsley, 2484 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 308 residues out of total 2151 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 291 time to evaluate : 2.414 Fit side-chains outliers start: 17 outliers final: 8 residues processed: 302 average time/residue: 0.3683 time to fit residues: 162.9543 Evaluate side-chains 288 residues out of total 2151 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 280 time to evaluate : 2.240 Switching outliers to nearest non-outliers outliers start: 8 outliers final: 0 residues processed: 8 average time/residue: 0.1707 time to fit residues: 5.8246 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 243 random chunks: chunk 93 optimal weight: 0.9990 chunk 139 optimal weight: 1.9990 chunk 70 optimal weight: 8.9990 chunk 46 optimal weight: 0.0870 chunk 45 optimal weight: 0.9990 chunk 148 optimal weight: 0.9990 chunk 159 optimal weight: 0.0570 chunk 115 optimal weight: 1.9990 chunk 21 optimal weight: 0.6980 chunk 184 optimal weight: 1.9990 chunk 213 optimal weight: 0.8980 overall best weight: 0.5478 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** J 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8302 moved from start: 0.3340 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.002 0.030 20070 Z= 0.155 Angle : 0.515 7.974 27216 Z= 0.270 Chirality : 0.043 0.148 3051 Planarity : 0.003 0.030 3591 Dihedral : 3.995 25.968 2736 Min Nonbonded Distance : 2.233 Molprobity Statistics. All-atom Clashscore : 8.79 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.54 % Favored : 96.46 % Rotamer Outliers : 0.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.67 % 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: -0.02 (0.18), residues: 2484 helix: 1.01 (0.20), residues: 756 sheet: 0.09 (0.21), residues: 729 loop : -0.80 (0.21), residues: 999 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4968 Ramachandran restraints generated. 2484 Oldfield, 0 Emsley, 2484 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4968 Ramachandran restraints generated. 2484 Oldfield, 0 Emsley, 2484 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 301 residues out of total 2151 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 291 time to evaluate : 2.046 Fit side-chains outliers start: 10 outliers final: 4 residues processed: 299 average time/residue: 0.3713 time to fit residues: 161.7468 Evaluate side-chains 282 residues out of total 2151 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 278 time to evaluate : 2.415 Switching outliers to nearest non-outliers outliers start: 4 outliers final: 0 residues processed: 4 average time/residue: 0.1960 time to fit residues: 4.7005 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 243 random chunks: chunk 224 optimal weight: 1.9990 chunk 204 optimal weight: 3.9990 chunk 218 optimal weight: 1.9990 chunk 131 optimal weight: 3.9990 chunk 95 optimal weight: 0.9980 chunk 171 optimal weight: 2.9990 chunk 66 optimal weight: 4.9990 chunk 197 optimal weight: 0.0770 chunk 206 optimal weight: 0.9980 chunk 217 optimal weight: 0.0970 chunk 143 optimal weight: 0.7980 overall best weight: 0.5936 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** J 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8299 moved from start: 0.3410 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.002 0.031 20070 Z= 0.160 Angle : 0.515 7.662 27216 Z= 0.269 Chirality : 0.043 0.149 3051 Planarity : 0.003 0.032 3591 Dihedral : 3.906 25.692 2736 Min Nonbonded Distance : 2.248 Molprobity Statistics. All-atom Clashscore : 8.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.54 % Favored : 96.46 % Rotamer Outliers : 0.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.67 % 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: 0.18 (0.18), residues: 2484 helix: 1.24 (0.20), residues: 756 sheet: 0.17 (0.21), residues: 729 loop : -0.71 (0.21), residues: 999 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4968 Ramachandran restraints generated. 2484 Oldfield, 0 Emsley, 2484 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4968 Ramachandran restraints generated. 2484 Oldfield, 0 Emsley, 2484 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 292 residues out of total 2151 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 287 time to evaluate : 2.524 Fit side-chains outliers start: 5 outliers final: 4 residues processed: 290 average time/residue: 0.3701 time to fit residues: 158.5266 Evaluate side-chains 291 residues out of total 2151 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 287 time to evaluate : 2.346 Switching outliers to nearest non-outliers outliers start: 4 outliers final: 0 residues processed: 4 average time/residue: 0.1813 time to fit residues: 4.8574 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 243 random chunks: chunk 230 optimal weight: 1.9990 chunk 140 optimal weight: 1.9990 chunk 109 optimal weight: 2.9990 chunk 160 optimal weight: 0.9990 chunk 242 optimal weight: 2.9990 chunk 222 optimal weight: 3.9990 chunk 192 optimal weight: 0.7980 chunk 20 optimal weight: 0.8980 chunk 148 optimal weight: 0.8980 chunk 118 optimal weight: 1.9990 chunk 153 optimal weight: 7.9990 overall best weight: 1.1184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** J 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8338 moved from start: 0.3355 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.037 20070 Z= 0.245 Angle : 0.566 8.352 27216 Z= 0.294 Chirality : 0.044 0.155 3051 Planarity : 0.003 0.028 3591 Dihedral : 4.052 24.666 2736 Min Nonbonded Distance : 2.230 Molprobity Statistics. All-atom Clashscore : 9.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.90 % Favored : 96.10 % Rotamer Outliers : 0.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.67 % 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: 0.16 (0.18), residues: 2484 helix: 1.27 (0.20), residues: 756 sheet: 0.13 (0.21), residues: 729 loop : -0.75 (0.21), residues: 999 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4968 Ramachandran restraints generated. 2484 Oldfield, 0 Emsley, 2484 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4968 Ramachandran restraints generated. 2484 Oldfield, 0 Emsley, 2484 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 288 residues out of total 2151 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 285 time to evaluate : 2.453 Fit side-chains outliers start: 3 outliers final: 3 residues processed: 287 average time/residue: 0.3757 time to fit residues: 157.7372 Evaluate side-chains 261 residues out of total 2151 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 258 time to evaluate : 2.375 Switching outliers to nearest non-outliers outliers start: 3 outliers final: 0 residues processed: 3 average time/residue: 0.1907 time to fit residues: 4.3005 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 243 random chunks: chunk 205 optimal weight: 1.9990 chunk 59 optimal weight: 1.9990 chunk 177 optimal weight: 3.9990 chunk 28 optimal weight: 0.9990 chunk 53 optimal weight: 0.0770 chunk 193 optimal weight: 0.9980 chunk 80 optimal weight: 0.8980 chunk 198 optimal weight: 3.9990 chunk 24 optimal weight: 0.0870 chunk 35 optimal weight: 3.9990 chunk 169 optimal weight: 5.9990 overall best weight: 0.6118 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** J 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3568 r_free = 0.3568 target = 0.146020 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3286 r_free = 0.3286 target = 0.120570 restraints weight = 22363.950| |-----------------------------------------------------------------------------| r_work (start): 0.3275 rms_B_bonded: 1.87 r_work: 0.3158 rms_B_bonded: 2.36 restraints_weight: 0.5000 r_work: 0.2999 rms_B_bonded: 3.98 restraints_weight: 0.2500 r_work (final): 0.2999 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8383 moved from start: 0.3466 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.031 20070 Z= 0.163 Angle : 0.524 7.477 27216 Z= 0.274 Chirality : 0.043 0.148 3051 Planarity : 0.003 0.034 3591 Dihedral : 3.966 25.744 2736 Min Nonbonded Distance : 2.224 Molprobity Statistics. All-atom Clashscore : 8.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.62 % Favored : 96.38 % Rotamer Outliers : 0.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.67 % 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: 0.31 (0.18), residues: 2484 helix: 1.43 (0.20), residues: 756 sheet: 0.18 (0.21), residues: 729 loop : -0.66 (0.21), residues: 999 =============================================================================== Job complete usr+sys time: 4271.12 seconds wall clock time: 77 minutes 49.65 seconds (4669.65 seconds total)