Starting phenix.real_space_refine on Mon Jul 22 20:34:42 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6l7a_0841/07_2024/6l7a_0841.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6l7a_0841/07_2024/6l7a_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_0841/07_2024/6l7a_0841.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6l7a_0841/07_2024/6l7a_0841.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6l7a_0841/07_2024/6l7a_0841.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6l7a_0841/07_2024/6l7a_0841.cif" } resolution = 3.38 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- 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 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. 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-5388/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: 11.54, per 1000 atoms: 0.59 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: 7.69 Conformation dependent library (CDL) restraints added in 4.0 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: 4.94 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: 9.86 Time building geometry restraints manager: 8.40 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 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: 0.710 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: 0.020 Extract box with map and model: 0.820 Check model and map are aligned: 0.140 Set scattering table: 0.190 Process input model: 61.900 Find NCS groups from input model: 0.900 Set up NCS constraints: 0.120 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.900 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 67.710 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8048 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 % Allowed : 7.95 % Favored : 91.63 % 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 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP H 77 HIS 0.001 0.000 HIS B 26 PHE 0.012 0.002 PHE G 144 TYR 0.014 0.002 TYR G 196 ARG 0.005 0.001 ARG A 93 *********************** 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 : 2.287 Fit side-chains REVERT: A 11 ARG cc_start: 0.7611 (ptm-80) cc_final: 0.6806 (mmt90) REVERT: A 60 VAL cc_start: 0.9036 (t) cc_final: 0.8810 (m) REVERT: A 74 ASP cc_start: 0.7624 (m-30) cc_final: 0.7357 (m-30) REVERT: A 131 GLU cc_start: 0.7789 (tp30) cc_final: 0.7519 (tp30) REVERT: A 135 LYS cc_start: 0.8595 (mttt) cc_final: 0.8250 (mtpp) REVERT: B 11 ARG cc_start: 0.7838 (ptm-80) cc_final: 0.6991 (tpp-160) REVERT: B 22 LYS cc_start: 0.8891 (ttmt) cc_final: 0.8473 (mttm) REVERT: B 41 ILE cc_start: 0.9150 (mp) cc_final: 0.8799 (mt) REVERT: B 131 GLU cc_start: 0.7725 (tp30) cc_final: 0.7503 (tp30) REVERT: B 135 LYS cc_start: 0.8603 (mttt) cc_final: 0.8280 (mtpp) REVERT: B 239 LEU cc_start: 0.9171 (mt) cc_final: 0.8636 (mt) REVERT: C 22 LYS cc_start: 0.8875 (ttmt) cc_final: 0.8565 (ttpp) REVERT: C 49 LYS cc_start: 0.8816 (mttt) cc_final: 0.8613 (mttm) REVERT: C 135 LYS cc_start: 0.8547 (mttt) cc_final: 0.8321 (mttm) REVERT: C 239 LEU cc_start: 0.9008 (mt) cc_final: 0.8534 (mt) REVERT: D 23 ASP cc_start: 0.8030 (t0) cc_final: 0.7769 (t0) REVERT: D 131 GLU cc_start: 0.7721 (tp30) cc_final: 0.7400 (tp30) REVERT: D 135 LYS cc_start: 0.8522 (mttt) cc_final: 0.8182 (mttm) REVERT: D 210 GLU cc_start: 0.8406 (tt0) cc_final: 0.8139 (tt0) REVERT: D 239 LEU cc_start: 0.9142 (mt) cc_final: 0.8668 (mt) REVERT: D 256 MET cc_start: 0.8324 (mtm) cc_final: 0.8027 (mtp) REVERT: E 11 ARG cc_start: 0.7699 (ptm-80) cc_final: 0.6982 (mmt90) REVERT: E 22 LYS cc_start: 0.8936 (ttmt) cc_final: 0.8539 (mttm) REVERT: E 84 GLN cc_start: 0.8322 (tt0) cc_final: 0.8063 (tt0) REVERT: E 143 TYR cc_start: 0.8587 (t80) cc_final: 0.8219 (t80) REVERT: E 217 MET cc_start: 0.8023 (tpt) cc_final: 0.7790 (tpt) REVERT: E 239 LEU cc_start: 0.9152 (mt) cc_final: 0.8705 (mp) REVERT: F 11 ARG cc_start: 0.7667 (ptm-80) cc_final: 0.7019 (mmt-90) REVERT: F 22 LYS cc_start: 0.8704 (ttmt) cc_final: 0.8217 (mttm) REVERT: F 135 LYS cc_start: 0.8421 (mttt) cc_final: 0.8187 (mtmt) REVERT: F 143 TYR cc_start: 0.8568 (t80) cc_final: 0.8303 (t80) REVERT: F 239 LEU cc_start: 0.9143 (mt) cc_final: 0.8492 (mt) REVERT: G 22 LYS cc_start: 0.8830 (ttmt) cc_final: 0.8306 (mttm) REVERT: G 33 LYS cc_start: 0.8972 (mttt) cc_final: 0.8757 (mttm) REVERT: G 84 GLN cc_start: 0.8350 (tt0) cc_final: 0.8098 (tt0) REVERT: G 135 LYS cc_start: 0.8557 (mttt) cc_final: 0.8259 (mttm) REVERT: G 143 TYR cc_start: 0.8708 (t80) cc_final: 0.8306 (t80) REVERT: H 11 ARG cc_start: 0.7667 (ptm-80) cc_final: 0.6995 (mmt90) REVERT: H 22 LYS cc_start: 0.8597 (ttmt) cc_final: 0.8336 (mttm) REVERT: H 74 ASP cc_start: 0.7399 (m-30) cc_final: 0.7164 (m-30) REVERT: H 135 LYS cc_start: 0.8410 (mttt) cc_final: 0.8135 (mttm) REVERT: H 239 LEU cc_start: 0.9098 (mt) cc_final: 0.8639 (mp) REVERT: I 11 ARG cc_start: 0.7895 (ptm-80) cc_final: 0.6908 (mmt90) REVERT: I 22 LYS cc_start: 0.9049 (ttmt) cc_final: 0.8540 (mttm) REVERT: I 33 LYS cc_start: 0.9008 (mttt) cc_final: 0.8668 (mtpt) REVERT: I 39 TYR cc_start: 0.8644 (m-80) cc_final: 0.8424 (m-80) REVERT: I 60 VAL cc_start: 0.9104 (t) cc_final: 0.8867 (m) REVERT: I 131 GLU cc_start: 0.7611 (tp30) cc_final: 0.7326 (tp30) REVERT: I 135 LYS cc_start: 0.8550 (mttt) cc_final: 0.8270 (mtmm) REVERT: I 214 LEU cc_start: 0.8766 (tp) cc_final: 0.8512 (mt) REVERT: I 239 LEU cc_start: 0.9090 (mt) cc_final: 0.8847 (mp) REVERT: K 6 GLN cc_start: 0.8256 (mt0) cc_final: 0.7982 (mt0) REVERT: M 6 GLN cc_start: 0.8164 (mt0) cc_final: 0.7888 (mt0) REVERT: N 24 ASN cc_start: 0.9139 (m-40) cc_final: 0.8475 (m-40) REVERT: O 6 GLN cc_start: 0.8284 (mt0) cc_final: 0.8049 (mt0) REVERT: Q 6 GLN cc_start: 0.8103 (mt0) cc_final: 0.7893 (mt0) REVERT: Q 24 ASN cc_start: 0.9151 (m-40) cc_final: 0.8655 (m-40) REVERT: R 24 ASN cc_start: 0.9179 (m-40) cc_final: 0.8712 (m-40) outliers start: 9 outliers final: 9 residues processed: 408 average time/residue: 0.3734 time to fit residues: 223.0763 Evaluate side-chains 305 residues out of total 2151 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 296 time to evaluate : 2.499 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 115 SER Chi-restraints excluded: chain B residue 115 SER Chi-restraints excluded: chain C residue 115 SER Chi-restraints excluded: chain D residue 115 SER Chi-restraints excluded: chain E residue 115 SER Chi-restraints excluded: chain F residue 115 SER Chi-restraints excluded: chain G residue 115 SER Chi-restraints excluded: chain H residue 115 SER Chi-restraints excluded: chain I residue 115 SER Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 243 random chunks: chunk 205 optimal weight: 0.9990 chunk 184 optimal weight: 0.8980 chunk 102 optimal weight: 0.8980 chunk 62 optimal weight: 0.7980 chunk 124 optimal weight: 0.1980 chunk 98 optimal weight: 3.9990 chunk 190 optimal weight: 2.9990 chunk 73 optimal weight: 0.0670 chunk 115 optimal weight: 1.9990 chunk 141 optimal weight: 1.9990 chunk 220 optimal weight: 0.9980 overall best weight: 0.5718 ------------------------------------------------------------------------------- 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: 0.7967 moved from start: 0.2050 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.020 20070 Z= 0.175 Angle : 0.552 6.945 27216 Z= 0.297 Chirality : 0.043 0.153 3051 Planarity : 0.005 0.040 3591 Dihedral : 4.626 25.041 2745 Min Nonbonded Distance : 2.320 Molprobity Statistics. All-atom Clashscore : 7.69 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.33 % Favored : 97.67 % Rotamer: Outliers : 0.70 % Allowed : 14.69 % Favored : 84.61 % 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: -3.04 (0.15), residues: 2484 helix: -2.68 (0.12), residues: 756 sheet: -1.29 (0.19), residues: 738 loop : -1.79 (0.20), residues: 990 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.002 0.000 TRP D 237 HIS 0.001 0.000 HIS D 255 PHE 0.006 0.001 PHE B 144 TYR 0.015 0.001 TYR A 184 ARG 0.008 0.000 ARG G 234 *********************** 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 375 residues out of total 2151 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 360 time to evaluate : 2.348 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 11 ARG cc_start: 0.7854 (ptm-80) cc_final: 0.6682 (mmt90) REVERT: A 22 LYS cc_start: 0.8725 (ttmt) cc_final: 0.8029 (ptpp) REVERT: A 42 GLN cc_start: 0.8002 (pt0) cc_final: 0.7776 (pt0) REVERT: A 60 VAL cc_start: 0.9074 (t) cc_final: 0.8814 (m) REVERT: A 74 ASP cc_start: 0.7708 (m-30) cc_final: 0.7414 (m-30) REVERT: A 131 GLU cc_start: 0.7710 (tp30) cc_final: 0.7327 (tp30) REVERT: A 210 GLU cc_start: 0.8512 (tt0) cc_final: 0.8262 (tt0) REVERT: B 11 ARG cc_start: 0.7887 (ptm-80) cc_final: 0.6957 (mmt90) REVERT: B 22 LYS cc_start: 0.8874 (ttmt) cc_final: 0.8362 (mttm) REVERT: B 41 ILE cc_start: 0.9139 (mp) cc_final: 0.8907 (mt) REVERT: B 131 GLU cc_start: 0.7346 (tp30) cc_final: 0.7128 (tp30) REVERT: C 22 LYS cc_start: 0.8978 (ttmt) cc_final: 0.8608 (ttpp) REVERT: C 23 ASP cc_start: 0.8160 (t0) cc_final: 0.7823 (t0) REVERT: C 131 GLU cc_start: 0.7573 (tp30) cc_final: 0.7333 (tp30) REVERT: C 135 LYS cc_start: 0.8299 (mttt) cc_final: 0.8035 (mtmm) REVERT: C 181 ILE cc_start: 0.8839 (mt) cc_final: 0.8609 (mt) REVERT: D 131 GLU cc_start: 0.7614 (tp30) cc_final: 0.7217 (tp30) REVERT: D 210 GLU cc_start: 0.8171 (tt0) cc_final: 0.7821 (tt0) REVERT: D 256 MET cc_start: 0.8290 (mtm) cc_final: 0.7878 (mtp) REVERT: E 11 ARG cc_start: 0.7564 (ptm-80) cc_final: 0.6783 (mmt90) REVERT: E 22 LYS cc_start: 0.8907 (ttmt) cc_final: 0.8388 (mttm) REVERT: E 131 GLU cc_start: 0.7564 (tp30) cc_final: 0.7118 (tp30) REVERT: E 213 MET cc_start: 0.8459 (ttp) cc_final: 0.8198 (ptm) REVERT: F 11 ARG cc_start: 0.7751 (ptm-80) cc_final: 0.6650 (mmt90) REVERT: F 22 LYS cc_start: 0.8643 (ttmt) cc_final: 0.8099 (mttm) REVERT: F 135 LYS cc_start: 0.8346 (mttt) cc_final: 0.8104 (mtmm) REVERT: F 143 TYR cc_start: 0.8457 (t80) cc_final: 0.8248 (t80) REVERT: F 256 MET cc_start: 0.8044 (mtp) cc_final: 0.7805 (mtt) REVERT: G 22 LYS cc_start: 0.8763 (ttmt) cc_final: 0.8390 (ptpp) REVERT: G 33 LYS cc_start: 0.9017 (mttt) cc_final: 0.8813 (mttm) REVERT: G 131 GLU cc_start: 0.7411 (tp30) cc_final: 0.7088 (tp30) REVERT: G 135 LYS cc_start: 0.8323 (mttt) cc_final: 0.8089 (mtpt) REVERT: G 143 TYR cc_start: 0.8595 (t80) cc_final: 0.8351 (t80) REVERT: H 11 ARG cc_start: 0.7770 (ptm-80) cc_final: 0.6966 (mmt-90) REVERT: H 74 ASP cc_start: 0.7510 (m-30) cc_final: 0.7275 (m-30) REVERT: H 135 LYS cc_start: 0.8271 (mttt) cc_final: 0.7953 (mttm) REVERT: H 236 LEU cc_start: 0.8821 (OUTLIER) cc_final: 0.8564 (mm) REVERT: I 22 LYS cc_start: 0.9013 (ttmt) cc_final: 0.8449 (mttm) REVERT: I 33 LYS cc_start: 0.9000 (mttt) cc_final: 0.8742 (mtpt) REVERT: I 60 VAL cc_start: 0.9097 (t) cc_final: 0.8878 (m) REVERT: I 131 GLU cc_start: 0.7653 (tp30) cc_final: 0.7182 (tp30) REVERT: I 214 LEU cc_start: 0.8545 (tp) cc_final: 0.8273 (mt) REVERT: K 6 GLN cc_start: 0.8343 (mt0) cc_final: 0.8070 (mt0) REVERT: L 6 GLN cc_start: 0.8216 (mt0) cc_final: 0.7916 (mt0) REVERT: M 6 GLN cc_start: 0.8146 (mt0) cc_final: 0.7866 (mt0) REVERT: O 6 GLN cc_start: 0.8291 (mt0) cc_final: 0.8050 (mt0) REVERT: P 31 SER cc_start: 0.9259 (p) cc_final: 0.8867 (p) REVERT: Q 27 GLN cc_start: 0.8477 (mt0) cc_final: 0.8077 (mm-40) outliers start: 15 outliers final: 8 residues processed: 371 average time/residue: 0.3214 time to fit residues: 180.3279 Evaluate side-chains 300 residues out of total 2151 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 291 time to evaluate : 2.269 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 60 VAL Chi-restraints excluded: chain D residue 181 ILE Chi-restraints excluded: chain D residue 214 LEU Chi-restraints excluded: chain E residue 60 VAL Chi-restraints excluded: chain E residue 185 GLU Chi-restraints excluded: chain F residue 185 GLU Chi-restraints excluded: chain G residue 60 VAL Chi-restraints excluded: chain H residue 236 LEU Chi-restraints excluded: chain P residue 25 SER 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: 0.9980 chunk 183 optimal weight: 2.9990 chunk 150 optimal weight: 1.9990 chunk 60 optimal weight: 3.9990 chunk 221 optimal weight: 1.9990 chunk 238 optimal weight: 0.9980 chunk 196 optimal weight: 0.2980 chunk 219 optimal weight: 4.9990 chunk 75 optimal weight: 0.4980 chunk 177 optimal weight: 4.9990 overall best weight: 0.9582 ------------------------------------------------------------------------------- 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: 0.7997 moved from start: 0.2409 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.025 20070 Z= 0.223 Angle : 0.562 8.376 27216 Z= 0.296 Chirality : 0.043 0.161 3051 Planarity : 0.004 0.033 3591 Dihedral : 4.330 27.118 2736 Min Nonbonded Distance : 2.287 Molprobity Statistics. All-atom Clashscore : 8.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.70 % Favored : 96.30 % Rotamer: Outliers : 2.05 % Allowed : 16.09 % Favored : 81.87 % 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: -1.64 (0.17), residues: 2484 helix: -0.96 (0.17), residues: 756 sheet: -0.61 (0.20), residues: 729 loop : -1.38 (0.20), residues: 999 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP C 77 HIS 0.001 0.000 HIS I 255 PHE 0.010 0.001 PHE G 144 TYR 0.010 0.001 TYR E 184 ARG 0.006 0.000 ARG G 234 *********************** 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 347 residues out of total 2151 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 44 poor density : 303 time to evaluate : 2.261 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 60 VAL cc_start: 0.9073 (t) cc_final: 0.8827 (m) REVERT: A 74 ASP cc_start: 0.7784 (m-30) cc_final: 0.7433 (m-30) REVERT: A 124 GLU cc_start: 0.6710 (tt0) cc_final: 0.6352 (mt-10) REVERT: A 131 GLU cc_start: 0.7663 (tp30) cc_final: 0.7358 (tp30) REVERT: A 210 GLU cc_start: 0.8434 (tt0) cc_final: 0.8206 (mt-10) REVERT: B 41 ILE cc_start: 0.9240 (mp) cc_final: 0.8983 (mt) REVERT: B 74 ASP cc_start: 0.7862 (m-30) cc_final: 0.7587 (m-30) REVERT: B 131 GLU cc_start: 0.7437 (tp30) cc_final: 0.7226 (tp30) REVERT: C 22 LYS cc_start: 0.8966 (ttmt) cc_final: 0.8598 (ttpp) REVERT: C 74 ASP cc_start: 0.7658 (m-30) cc_final: 0.7426 (m-30) REVERT: C 131 GLU cc_start: 0.7564 (tp30) cc_final: 0.7273 (tp30) REVERT: C 135 LYS cc_start: 0.8356 (mttt) cc_final: 0.8087 (mtmm) REVERT: D 41 ILE cc_start: 0.9203 (mt) cc_final: 0.8916 (mt) REVERT: D 74 ASP cc_start: 0.7637 (m-30) cc_final: 0.7238 (m-30) REVERT: D 131 GLU cc_start: 0.7596 (tp30) cc_final: 0.7269 (tp30) REVERT: D 143 TYR cc_start: 0.8468 (t80) cc_final: 0.8228 (t80) REVERT: D 239 LEU cc_start: 0.8915 (mt) cc_final: 0.8622 (mt) REVERT: E 11 ARG cc_start: 0.7572 (ptm-80) cc_final: 0.6704 (mmt90) REVERT: E 23 ASP cc_start: 0.8427 (t0) cc_final: 0.8170 (t0) REVERT: E 74 ASP cc_start: 0.7908 (m-30) cc_final: 0.7654 (m-30) REVERT: E 124 GLU cc_start: 0.6798 (tt0) cc_final: 0.6553 (mt-10) REVERT: E 131 GLU cc_start: 0.7628 (tp30) cc_final: 0.7169 (tp30) REVERT: F 22 LYS cc_start: 0.8685 (ttmt) cc_final: 0.8147 (mttm) REVERT: F 135 LYS cc_start: 0.8297 (mttt) cc_final: 0.8061 (mtmm) REVERT: F 256 MET cc_start: 0.8119 (mtp) cc_final: 0.7857 (mtt) REVERT: G 22 LYS cc_start: 0.8814 (ttmt) cc_final: 0.8394 (ptpp) REVERT: G 33 LYS cc_start: 0.9059 (mttt) cc_final: 0.8837 (mttm) REVERT: G 74 ASP cc_start: 0.7516 (m-30) cc_final: 0.7211 (m-30) REVERT: G 131 GLU cc_start: 0.7435 (tp30) cc_final: 0.7133 (tp30) REVERT: G 135 LYS cc_start: 0.8274 (mttt) cc_final: 0.8071 (mtpt) REVERT: G 256 MET cc_start: 0.8121 (mtp) cc_final: 0.7688 (mtt) REVERT: H 42 GLN cc_start: 0.7791 (pt0) cc_final: 0.7582 (pt0) REVERT: H 135 LYS cc_start: 0.8239 (mttt) cc_final: 0.7904 (mtpt) REVERT: H 236 LEU cc_start: 0.8760 (OUTLIER) cc_final: 0.8483 (mm) REVERT: H 244 GLU cc_start: 0.8572 (tt0) cc_final: 0.8311 (mt-10) REVERT: I 22 LYS cc_start: 0.8919 (ttmt) cc_final: 0.8176 (mttm) REVERT: I 33 LYS cc_start: 0.9109 (mttt) cc_final: 0.8859 (mtpt) REVERT: I 60 VAL cc_start: 0.9079 (t) cc_final: 0.8869 (m) REVERT: I 74 ASP cc_start: 0.7655 (m-30) cc_final: 0.7313 (m-30) REVERT: I 131 GLU cc_start: 0.7677 (tp30) cc_final: 0.7279 (tp30) REVERT: I 214 LEU cc_start: 0.8607 (tp) cc_final: 0.8376 (mt) REVERT: K 6 GLN cc_start: 0.8347 (mt0) cc_final: 0.8045 (mt0) REVERT: L 6 GLN cc_start: 0.8152 (mt0) cc_final: 0.7912 (mt0) REVERT: M 6 GLN cc_start: 0.8152 (mt0) cc_final: 0.7909 (mt0) REVERT: O 6 GLN cc_start: 0.8274 (mt0) cc_final: 0.7971 (mt0) REVERT: P 31 SER cc_start: 0.9354 (OUTLIER) cc_final: 0.8960 (p) outliers start: 44 outliers final: 25 residues processed: 330 average time/residue: 0.3118 time to fit residues: 157.1001 Evaluate side-chains 314 residues out of total 2151 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 27 poor density : 287 time to evaluate : 2.226 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 181 ILE Chi-restraints excluded: chain A residue 185 GLU Chi-restraints excluded: chain B residue 36 VAL Chi-restraints excluded: chain B residue 115 SER Chi-restraints excluded: chain B residue 154 LEU Chi-restraints excluded: chain C residue 115 SER Chi-restraints excluded: chain D residue 214 LEU Chi-restraints excluded: chain E residue 60 VAL Chi-restraints excluded: chain E residue 115 SER Chi-restraints excluded: chain E residue 185 GLU Chi-restraints excluded: chain F residue 14 LEU Chi-restraints excluded: chain F residue 36 VAL Chi-restraints excluded: chain F residue 185 GLU Chi-restraints excluded: chain G residue 36 VAL Chi-restraints excluded: chain G residue 181 ILE Chi-restraints excluded: chain H residue 236 LEU Chi-restraints excluded: chain I residue 41 ILE Chi-restraints excluded: chain J residue 25 SER Chi-restraints excluded: chain J residue 33 LYS Chi-restraints excluded: chain L residue 25 SER Chi-restraints excluded: chain L residue 31 SER Chi-restraints excluded: chain N residue 25 SER Chi-restraints excluded: chain P residue 25 SER Chi-restraints excluded: chain P residue 31 SER Chi-restraints excluded: chain Q residue 31 SER Chi-restraints excluded: chain R residue 4 THR Chi-restraints excluded: chain R residue 31 SER Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 243 random chunks: chunk 218 optimal weight: 0.6980 chunk 166 optimal weight: 5.9990 chunk 114 optimal weight: 2.9990 chunk 24 optimal weight: 5.9990 chunk 105 optimal weight: 6.9990 chunk 148 optimal weight: 0.7980 chunk 221 optimal weight: 0.9980 chunk 234 optimal weight: 3.9990 chunk 115 optimal weight: 0.9990 chunk 210 optimal weight: 1.9990 chunk 63 optimal weight: 3.9990 overall best weight: 1.0984 ------------------------------------------------------------------------------- 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: 0.8006 moved from start: 0.2609 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.035 20070 Z= 0.244 Angle : 0.563 7.462 27216 Z= 0.295 Chirality : 0.044 0.156 3051 Planarity : 0.004 0.030 3591 Dihedral : 4.217 25.444 2736 Min Nonbonded Distance : 2.287 Molprobity Statistics. All-atom Clashscore : 8.87 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.14 % Favored : 96.86 % Rotamer: Outliers : 2.51 % Allowed : 17.39 % Favored : 80.10 % 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: -0.92 (0.17), residues: 2484 helix: 0.02 (0.19), residues: 756 sheet: -0.31 (0.20), residues: 729 loop : -1.21 (0.20), residues: 999 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP F 77 HIS 0.001 0.000 HIS H 255 PHE 0.010 0.001 PHE L 5 TYR 0.010 0.001 TYR D 253 ARG 0.004 0.000 ARG G 234 *********************** 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 352 residues out of total 2151 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 54 poor density : 298 time to evaluate : 2.282 Fit side-chains REVERT: A 74 ASP cc_start: 0.7790 (m-30) cc_final: 0.7034 (m-30) REVERT: A 124 GLU cc_start: 0.6674 (tt0) cc_final: 0.6418 (mt-10) REVERT: A 131 GLU cc_start: 0.7706 (tp30) cc_final: 0.7315 (tp30) REVERT: A 135 LYS cc_start: 0.8432 (mttt) cc_final: 0.8200 (mtmm) REVERT: B 22 LYS cc_start: 0.8880 (ttpt) cc_final: 0.8640 (ttpp) REVERT: B 41 ILE cc_start: 0.9244 (mp) cc_final: 0.8999 (mt) REVERT: B 74 ASP cc_start: 0.7906 (m-30) cc_final: 0.7643 (m-30) REVERT: B 131 GLU cc_start: 0.7296 (tp30) cc_final: 0.7065 (tp30) REVERT: C 74 ASP cc_start: 0.7822 (m-30) cc_final: 0.7602 (m-30) REVERT: C 135 LYS cc_start: 0.8384 (mttt) cc_final: 0.8099 (mtmm) REVERT: C 244 GLU cc_start: 0.8463 (tt0) cc_final: 0.8252 (mt-10) REVERT: D 22 LYS cc_start: 0.8793 (ttpt) cc_final: 0.8437 (ttpp) REVERT: D 74 ASP cc_start: 0.7686 (m-30) cc_final: 0.7233 (m-30) REVERT: D 131 GLU cc_start: 0.7617 (tp30) cc_final: 0.7244 (tp30) REVERT: E 33 LYS cc_start: 0.9167 (mttt) cc_final: 0.8820 (mttm) REVERT: E 74 ASP cc_start: 0.7880 (m-30) cc_final: 0.7631 (m-30) REVERT: E 213 MET cc_start: 0.8599 (ptt) cc_final: 0.8231 (ptm) REVERT: E 244 GLU cc_start: 0.8498 (tt0) cc_final: 0.8290 (mt-10) REVERT: F 22 LYS cc_start: 0.8681 (ttmt) cc_final: 0.8133 (mttm) REVERT: F 124 GLU cc_start: 0.6466 (tt0) cc_final: 0.6152 (mt-10) REVERT: F 135 LYS cc_start: 0.8267 (mttt) cc_final: 0.8056 (mtmm) REVERT: F 256 MET cc_start: 0.8155 (mtp) cc_final: 0.7917 (mtt) REVERT: G 22 LYS cc_start: 0.8793 (ttmt) cc_final: 0.8401 (ptpp) REVERT: G 33 LYS cc_start: 0.9063 (mttt) cc_final: 0.8860 (mttm) REVERT: G 74 ASP cc_start: 0.7541 (m-30) cc_final: 0.7327 (m-30) REVERT: G 131 GLU cc_start: 0.7431 (tp30) cc_final: 0.7080 (tp30) REVERT: G 221 GLU cc_start: 0.8286 (mt-10) cc_final: 0.8062 (mt-10) REVERT: G 256 MET cc_start: 0.8105 (mtp) cc_final: 0.7712 (mtt) REVERT: H 22 LYS cc_start: 0.8738 (ttmt) cc_final: 0.8350 (ptpp) REVERT: H 33 LYS cc_start: 0.9186 (mttt) cc_final: 0.8768 (mttm) REVERT: H 135 LYS cc_start: 0.8234 (mttt) cc_final: 0.7911 (mtpt) REVERT: H 236 LEU cc_start: 0.8742 (OUTLIER) cc_final: 0.8475 (mm) REVERT: H 244 GLU cc_start: 0.8559 (tt0) cc_final: 0.8284 (mt-10) REVERT: I 22 LYS cc_start: 0.8901 (ttmt) cc_final: 0.8149 (mttm) REVERT: I 60 VAL cc_start: 0.9056 (t) cc_final: 0.8820 (m) REVERT: I 74 ASP cc_start: 0.7617 (m-30) cc_final: 0.7308 (m-30) REVERT: I 131 GLU cc_start: 0.7667 (tp30) cc_final: 0.7248 (tp30) REVERT: K 6 GLN cc_start: 0.8342 (mt0) cc_final: 0.8053 (mt0) REVERT: L 6 GLN cc_start: 0.8149 (mt0) cc_final: 0.7937 (mt0) REVERT: M 6 GLN cc_start: 0.8214 (mt0) cc_final: 0.7948 (mt0) REVERT: O 6 GLN cc_start: 0.8273 (mt0) cc_final: 0.7958 (mt0) outliers start: 54 outliers final: 35 residues processed: 334 average time/residue: 0.3108 time to fit residues: 158.9748 Evaluate side-chains 319 residues out of total 2151 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 283 time to evaluate : 2.277 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 166 VAL Chi-restraints excluded: chain A residue 185 GLU Chi-restraints excluded: chain B residue 36 VAL Chi-restraints excluded: chain B residue 115 SER Chi-restraints excluded: chain B residue 166 VAL Chi-restraints excluded: chain C residue 36 VAL Chi-restraints excluded: chain C residue 65 THR Chi-restraints excluded: chain D residue 115 SER Chi-restraints excluded: chain D residue 166 VAL Chi-restraints excluded: chain D residue 214 LEU Chi-restraints excluded: chain E residue 60 VAL Chi-restraints excluded: chain E residue 166 VAL Chi-restraints excluded: chain E residue 185 GLU Chi-restraints excluded: chain F residue 36 VAL Chi-restraints excluded: chain F residue 115 SER Chi-restraints excluded: chain F residue 166 VAL Chi-restraints excluded: chain F residue 185 GLU Chi-restraints excluded: chain G residue 36 VAL Chi-restraints excluded: chain G residue 115 SER Chi-restraints excluded: chain G residue 166 VAL Chi-restraints excluded: chain H residue 115 SER Chi-restraints excluded: chain H residue 236 LEU Chi-restraints excluded: chain I residue 41 ILE Chi-restraints excluded: chain I residue 115 SER Chi-restraints excluded: chain I residue 166 VAL Chi-restraints excluded: chain I residue 183 SER Chi-restraints excluded: chain J residue 25 SER Chi-restraints excluded: chain L residue 25 SER Chi-restraints excluded: chain L residue 31 SER Chi-restraints excluded: chain M residue 25 SER Chi-restraints excluded: chain N residue 25 SER Chi-restraints excluded: chain P residue 25 SER Chi-restraints excluded: chain P residue 31 SER Chi-restraints excluded: chain Q residue 25 SER Chi-restraints excluded: chain Q residue 31 SER Chi-restraints excluded: chain R residue 31 SER 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: 0.4980 chunk 3 optimal weight: 2.9990 chunk 174 optimal weight: 3.9990 chunk 96 optimal weight: 4.9990 chunk 200 optimal weight: 2.9990 chunk 162 optimal weight: 4.9990 chunk 0 optimal weight: 4.9990 chunk 119 optimal weight: 4.9990 chunk 210 optimal weight: 3.9990 chunk 59 optimal weight: 2.9990 overall best weight: 2.6988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 62 GLN H 62 GLN I 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: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8089 moved from start: 0.2791 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.054 20070 Z= 0.538 Angle : 0.724 8.680 27216 Z= 0.377 Chirality : 0.048 0.167 3051 Planarity : 0.004 0.030 3591 Dihedral : 4.720 23.680 2736 Min Nonbonded Distance : 2.220 Molprobity Statistics. All-atom Clashscore : 10.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.75 % Favored : 95.25 % Rotamer: Outliers : 3.63 % Allowed : 17.39 % Favored : 78.99 % 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: -1.00 (0.17), residues: 2484 helix: 0.13 (0.19), residues: 756 sheet: -0.51 (0.20), residues: 729 loop : -1.27 (0.20), residues: 999 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.002 TRP F 77 HIS 0.001 0.000 HIS E 255 PHE 0.025 0.002 PHE G 144 TYR 0.024 0.002 TYR C 143 ARG 0.004 0.001 ARG G 234 *********************** 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 386 residues out of total 2151 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 78 poor density : 308 time to evaluate : 2.250 Fit side-chains REVERT: A 74 ASP cc_start: 0.7836 (m-30) cc_final: 0.7072 (m-30) REVERT: A 131 GLU cc_start: 0.7773 (tp30) cc_final: 0.7375 (tp30) REVERT: A 135 LYS cc_start: 0.8461 (mttt) cc_final: 0.8208 (mtmm) REVERT: B 11 ARG cc_start: 0.7770 (ptm-80) cc_final: 0.7058 (mmt90) REVERT: B 22 LYS cc_start: 0.9030 (ttpt) cc_final: 0.8793 (ttpp) REVERT: B 74 ASP cc_start: 0.7709 (m-30) cc_final: 0.7442 (m-30) REVERT: C 135 LYS cc_start: 0.8436 (mttt) cc_final: 0.8138 (mtmm) REVERT: D 22 LYS cc_start: 0.8798 (ttpt) cc_final: 0.8464 (ttpp) REVERT: D 131 GLU cc_start: 0.7658 (tp30) cc_final: 0.7303 (tp30) REVERT: D 149 ASP cc_start: 0.7953 (OUTLIER) cc_final: 0.7462 (p0) REVERT: E 11 ARG cc_start: 0.7643 (ptm-80) cc_final: 0.6813 (mmt90) REVERT: E 22 LYS cc_start: 0.8801 (ttmt) cc_final: 0.8468 (ttpp) REVERT: E 213 MET cc_start: 0.8663 (ptt) cc_final: 0.8096 (ptm) REVERT: F 22 LYS cc_start: 0.8775 (ttmt) cc_final: 0.8182 (mttm) REVERT: F 124 GLU cc_start: 0.6944 (tt0) cc_final: 0.6234 (tt0) REVERT: F 135 LYS cc_start: 0.8265 (mttt) cc_final: 0.8026 (mtmm) REVERT: F 252 LYS cc_start: 0.8424 (ttpt) cc_final: 0.8100 (tttt) REVERT: G 11 ARG cc_start: 0.7763 (ptm-80) cc_final: 0.6877 (mmt90) REVERT: G 22 LYS cc_start: 0.8793 (ttmt) cc_final: 0.8372 (ptpp) REVERT: G 43 ASP cc_start: 0.7194 (OUTLIER) cc_final: 0.6820 (t70) REVERT: G 131 GLU cc_start: 0.7416 (tp30) cc_final: 0.7102 (tp30) REVERT: H 22 LYS cc_start: 0.8781 (ttmt) cc_final: 0.8378 (ptpp) REVERT: H 124 GLU cc_start: 0.7600 (pp20) cc_final: 0.7317 (pp20) REVERT: H 131 GLU cc_start: 0.7449 (tp30) cc_final: 0.7122 (tp30) REVERT: H 135 LYS cc_start: 0.8366 (mttt) cc_final: 0.8129 (mttp) REVERT: H 244 GLU cc_start: 0.8548 (tt0) cc_final: 0.8273 (mt-10) REVERT: I 22 LYS cc_start: 0.8913 (ttmt) cc_final: 0.8176 (mttm) REVERT: I 60 VAL cc_start: 0.9045 (t) cc_final: 0.8830 (m) REVERT: I 131 GLU cc_start: 0.7698 (tp30) cc_final: 0.7205 (tp30) REVERT: K 6 GLN cc_start: 0.8343 (mt0) cc_final: 0.8113 (mt0) REVERT: L 6 GLN cc_start: 0.8149 (mt0) cc_final: 0.7873 (mt0) REVERT: M 6 GLN cc_start: 0.8302 (mt0) cc_final: 0.8024 (mt0) REVERT: O 6 GLN cc_start: 0.8321 (mt0) cc_final: 0.8080 (mt0) REVERT: R 27 GLN cc_start: 0.8253 (mt0) cc_final: 0.8051 (mt0) outliers start: 78 outliers final: 61 residues processed: 366 average time/residue: 0.3311 time to fit residues: 180.9343 Evaluate side-chains 348 residues out of total 2151 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 63 poor density : 285 time to evaluate : 2.331 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 65 THR Chi-restraints excluded: chain A residue 115 SER Chi-restraints excluded: chain A residue 166 VAL Chi-restraints excluded: chain A residue 185 GLU Chi-restraints excluded: chain A residue 251 VAL Chi-restraints excluded: chain B residue 14 LEU Chi-restraints excluded: chain B residue 36 VAL Chi-restraints excluded: chain B residue 115 SER Chi-restraints excluded: chain B residue 149 ASP Chi-restraints excluded: chain B residue 166 VAL Chi-restraints excluded: chain B residue 183 SER Chi-restraints excluded: chain B residue 214 LEU Chi-restraints excluded: chain C residue 36 VAL Chi-restraints excluded: chain C residue 65 THR Chi-restraints excluded: chain C residue 115 SER Chi-restraints excluded: chain C residue 166 VAL Chi-restraints excluded: chain C residue 183 SER Chi-restraints excluded: chain D residue 115 SER Chi-restraints excluded: chain D residue 122 MET Chi-restraints excluded: chain D residue 149 ASP Chi-restraints excluded: chain D residue 166 VAL Chi-restraints excluded: chain D residue 183 SER Chi-restraints excluded: chain D residue 214 LEU Chi-restraints excluded: chain E residue 60 VAL Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 115 SER Chi-restraints excluded: chain E residue 149 ASP Chi-restraints excluded: chain E residue 166 VAL Chi-restraints excluded: chain E residue 185 GLU Chi-restraints excluded: chain F residue 14 LEU Chi-restraints excluded: chain F residue 36 VAL Chi-restraints excluded: chain F residue 65 THR Chi-restraints excluded: chain F residue 115 SER Chi-restraints excluded: chain F residue 166 VAL Chi-restraints excluded: chain F residue 183 SER Chi-restraints excluded: chain F residue 185 GLU Chi-restraints excluded: chain G residue 43 ASP Chi-restraints excluded: chain G residue 65 THR Chi-restraints excluded: chain G residue 115 SER Chi-restraints excluded: chain G residue 166 VAL Chi-restraints excluded: chain G residue 183 SER Chi-restraints excluded: chain H residue 65 THR Chi-restraints excluded: chain H residue 115 SER Chi-restraints excluded: chain H residue 144 PHE Chi-restraints excluded: chain H residue 166 VAL Chi-restraints excluded: chain H residue 183 SER Chi-restraints excluded: chain H residue 214 LEU Chi-restraints excluded: chain H residue 236 LEU Chi-restraints excluded: chain I residue 33 LYS Chi-restraints excluded: chain I residue 41 ILE Chi-restraints excluded: chain I residue 65 THR Chi-restraints excluded: chain I residue 115 SER Chi-restraints excluded: chain I residue 166 VAL Chi-restraints excluded: chain I residue 183 SER Chi-restraints excluded: chain J residue 25 SER Chi-restraints excluded: chain L residue 25 SER Chi-restraints excluded: chain L residue 31 SER Chi-restraints excluded: chain M residue 25 SER Chi-restraints excluded: chain N residue 25 SER Chi-restraints excluded: chain P residue 25 SER Chi-restraints excluded: chain Q residue 25 SER Chi-restraints excluded: chain Q residue 31 SER Chi-restraints excluded: chain R residue 31 SER Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 243 random chunks: chunk 79 optimal weight: 2.9990 chunk 211 optimal weight: 0.9980 chunk 46 optimal weight: 7.9990 chunk 137 optimal weight: 1.9990 chunk 57 optimal weight: 5.9990 chunk 235 optimal weight: 0.8980 chunk 195 optimal weight: 0.5980 chunk 108 optimal weight: 2.9990 chunk 19 optimal weight: 0.7980 chunk 77 optimal weight: 1.9990 chunk 123 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: 0.8010 moved from start: 0.2913 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 20070 Z= 0.206 Angle : 0.547 7.179 27216 Z= 0.287 Chirality : 0.043 0.159 3051 Planarity : 0.003 0.024 3591 Dihedral : 4.284 26.435 2736 Min Nonbonded Distance : 2.251 Molprobity Statistics. All-atom Clashscore : 8.69 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.42 % Favored : 96.58 % Rotamer: Outliers : 2.79 % Allowed : 18.92 % Favored : 78.29 % 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: -0.55 (0.18), residues: 2484 helix: 0.60 (0.20), residues: 756 sheet: -0.23 (0.21), residues: 711 loop : -1.12 (0.20), residues: 1017 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP C 77 HIS 0.001 0.000 HIS H 255 PHE 0.014 0.001 PHE H 144 TYR 0.011 0.001 TYR D 253 ARG 0.006 0.000 ARG Q 8 *********************** 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 367 residues out of total 2151 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 60 poor density : 307 time to evaluate : 2.300 Fit side-chains revert: symmetry clash REVERT: A 74 ASP cc_start: 0.7813 (m-30) cc_final: 0.7085 (m-30) REVERT: A 131 GLU cc_start: 0.7694 (tp30) cc_final: 0.7321 (tp30) REVERT: B 11 ARG cc_start: 0.7781 (ptm-80) cc_final: 0.6863 (mmt90) REVERT: B 22 LYS cc_start: 0.9023 (ttpt) cc_final: 0.8813 (ttpp) REVERT: B 41 ILE cc_start: 0.9260 (mp) cc_final: 0.9003 (mt) REVERT: B 74 ASP cc_start: 0.7833 (m-30) cc_final: 0.7557 (m-30) REVERT: C 135 LYS cc_start: 0.8338 (mttt) cc_final: 0.8061 (mtmm) REVERT: C 210 GLU cc_start: 0.8166 (tt0) cc_final: 0.7615 (mt-10) REVERT: C 244 GLU cc_start: 0.8502 (tt0) cc_final: 0.8275 (mt-10) REVERT: C 261 GLU cc_start: 0.6518 (mm-30) cc_final: 0.6286 (mp0) REVERT: D 131 GLU cc_start: 0.7645 (tp30) cc_final: 0.7243 (tp30) REVERT: D 210 GLU cc_start: 0.8142 (tt0) cc_final: 0.7862 (tt0) REVERT: E 22 LYS cc_start: 0.8744 (ttmt) cc_final: 0.8504 (ttpp) REVERT: E 33 LYS cc_start: 0.9198 (mttt) cc_final: 0.8891 (mttm) REVERT: F 22 LYS cc_start: 0.8711 (ttmt) cc_final: 0.8160 (mttm) REVERT: F 124 GLU cc_start: 0.6467 (tt0) cc_final: 0.6185 (mt-10) REVERT: F 252 LYS cc_start: 0.8392 (ttpt) cc_final: 0.8082 (tttt) REVERT: G 63 SER cc_start: 0.9127 (p) cc_final: 0.8648 (p) REVERT: G 131 GLU cc_start: 0.7304 (tp30) cc_final: 0.6974 (tp30) REVERT: G 213 MET cc_start: 0.8523 (ptt) cc_final: 0.8229 (ptm) REVERT: H 22 LYS cc_start: 0.8709 (ttmt) cc_final: 0.8349 (ptpp) REVERT: H 135 LYS cc_start: 0.8348 (mttt) cc_final: 0.8048 (mttm) REVERT: H 236 LEU cc_start: 0.8753 (OUTLIER) cc_final: 0.8506 (mm) REVERT: I 60 VAL cc_start: 0.9025 (t) cc_final: 0.8825 (m) REVERT: I 74 ASP cc_start: 0.7759 (m-30) cc_final: 0.7526 (m-30) REVERT: I 131 GLU cc_start: 0.7639 (tp30) cc_final: 0.7167 (tp30) REVERT: K 6 GLN cc_start: 0.8350 (mt0) cc_final: 0.8122 (mt0) REVERT: L 6 GLN cc_start: 0.8030 (mt0) cc_final: 0.7827 (mt0) REVERT: M 6 GLN cc_start: 0.8259 (mt0) cc_final: 0.8008 (mt0) REVERT: O 6 GLN cc_start: 0.8294 (mt0) cc_final: 0.8027 (mt0) outliers start: 60 outliers final: 48 residues processed: 350 average time/residue: 0.3238 time to fit residues: 171.2573 Evaluate side-chains 340 residues out of total 2151 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 49 poor density : 291 time to evaluate : 2.405 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 14 LEU Chi-restraints excluded: chain A residue 65 THR Chi-restraints excluded: chain A residue 115 SER Chi-restraints excluded: chain A residue 149 ASP Chi-restraints excluded: chain A residue 166 VAL Chi-restraints excluded: chain A residue 185 GLU Chi-restraints excluded: chain B residue 14 LEU Chi-restraints excluded: chain B residue 166 VAL Chi-restraints excluded: chain C residue 36 VAL Chi-restraints excluded: chain C residue 65 THR Chi-restraints excluded: chain C residue 115 SER Chi-restraints excluded: chain C residue 166 VAL Chi-restraints excluded: chain C residue 183 SER Chi-restraints excluded: chain D residue 115 SER Chi-restraints excluded: chain D residue 166 VAL Chi-restraints excluded: chain D residue 214 LEU Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 115 SER Chi-restraints excluded: chain E residue 166 VAL Chi-restraints excluded: chain E residue 185 GLU Chi-restraints excluded: chain E residue 207 THR Chi-restraints excluded: chain F residue 14 LEU Chi-restraints excluded: chain F residue 36 VAL Chi-restraints excluded: chain F residue 65 THR Chi-restraints excluded: chain F residue 115 SER Chi-restraints excluded: chain F residue 166 VAL Chi-restraints excluded: chain F residue 185 GLU Chi-restraints excluded: chain G residue 36 VAL Chi-restraints excluded: chain G residue 65 THR Chi-restraints excluded: chain G residue 166 VAL Chi-restraints excluded: chain H residue 65 THR Chi-restraints excluded: chain H residue 115 SER Chi-restraints excluded: chain H residue 149 ASP Chi-restraints excluded: chain H residue 207 THR Chi-restraints excluded: chain H residue 209 ASN Chi-restraints excluded: chain H residue 214 LEU Chi-restraints excluded: chain H residue 236 LEU Chi-restraints excluded: chain I residue 41 ILE Chi-restraints excluded: chain I residue 115 SER Chi-restraints excluded: chain I residue 166 VAL Chi-restraints excluded: chain J residue 25 SER Chi-restraints excluded: chain L residue 25 SER Chi-restraints excluded: chain L residue 31 SER Chi-restraints excluded: chain M residue 25 SER Chi-restraints excluded: chain N residue 3 MET Chi-restraints excluded: chain N residue 25 SER Chi-restraints excluded: chain Q residue 25 SER Chi-restraints excluded: chain Q residue 31 SER Chi-restraints excluded: chain R residue 31 SER 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: 0.9980 chunk 133 optimal weight: 0.8980 chunk 171 optimal weight: 2.9990 chunk 197 optimal weight: 0.9980 chunk 131 optimal weight: 1.9990 chunk 234 optimal weight: 0.1980 chunk 146 optimal weight: 0.2980 chunk 142 optimal weight: 7.9990 chunk 108 optimal weight: 2.9990 chunk 144 optimal weight: 0.8980 overall best weight: 0.6580 ------------------------------------------------------------------------------- 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: 0.7985 moved from start: 0.3050 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= 0.170 Angle : 0.516 9.258 27216 Z= 0.269 Chirality : 0.043 0.151 3051 Planarity : 0.003 0.026 3591 Dihedral : 4.010 25.665 2736 Min Nonbonded Distance : 2.249 Molprobity Statistics. All-atom Clashscore : 8.71 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.74 % Favored : 96.26 % Rotamer: Outliers : 3.02 % Allowed : 18.78 % Favored : 78.20 % 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: -0.11 (0.18), residues: 2484 helix: 1.04 (0.20), residues: 756 sheet: -0.02 (0.21), residues: 729 loop : -0.90 (0.21), residues: 999 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.002 0.001 TRP C 77 HIS 0.000 0.000 HIS F 255 PHE 0.011 0.001 PHE H 144 TYR 0.011 0.001 TYR D 253 ARG 0.007 0.000 ARG Q 8 *********************** 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 372 residues out of total 2151 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 65 poor density : 307 time to evaluate : 2.299 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 11 ARG cc_start: 0.7637 (ptm-80) cc_final: 0.6527 (mmt90) REVERT: A 74 ASP cc_start: 0.7665 (m-30) cc_final: 0.6998 (m-30) REVERT: A 131 GLU cc_start: 0.7703 (tp30) cc_final: 0.7314 (tp30) REVERT: A 209 ASN cc_start: 0.8731 (OUTLIER) cc_final: 0.8343 (m-40) REVERT: B 41 ILE cc_start: 0.9239 (mp) cc_final: 0.8885 (mt) REVERT: B 74 ASP cc_start: 0.7715 (m-30) cc_final: 0.7448 (m-30) REVERT: B 82 GLU cc_start: 0.8359 (tp30) cc_final: 0.7836 (tm-30) REVERT: C 135 LYS cc_start: 0.8342 (mttt) cc_final: 0.8094 (mtmm) REVERT: C 210 GLU cc_start: 0.8032 (tt0) cc_final: 0.7543 (mt-10) REVERT: C 261 GLU cc_start: 0.6578 (mm-30) cc_final: 0.6327 (mp0) REVERT: D 74 ASP cc_start: 0.7713 (m-30) cc_final: 0.7203 (m-30) REVERT: D 131 GLU cc_start: 0.7569 (tp30) cc_final: 0.7134 (tp30) REVERT: D 210 GLU cc_start: 0.8079 (tt0) cc_final: 0.7869 (tt0) REVERT: E 22 LYS cc_start: 0.8699 (ttmt) cc_final: 0.8459 (ttpp) REVERT: E 33 LYS cc_start: 0.9208 (mttt) cc_final: 0.8900 (mttm) REVERT: E 213 MET cc_start: 0.8515 (ptt) cc_final: 0.8094 (ptm) REVERT: F 22 LYS cc_start: 0.8665 (ttmt) cc_final: 0.8133 (mttm) REVERT: F 124 GLU cc_start: 0.6335 (tt0) cc_final: 0.6050 (mt-10) REVERT: F 252 LYS cc_start: 0.8425 (ttpt) cc_final: 0.8067 (tttt) REVERT: G 22 LYS cc_start: 0.8748 (ttmt) cc_final: 0.8402 (ptpp) REVERT: G 131 GLU cc_start: 0.7360 (tp30) cc_final: 0.7014 (tp30) REVERT: G 213 MET cc_start: 0.8500 (ptt) cc_final: 0.8255 (ptm) REVERT: H 135 LYS cc_start: 0.8315 (mttt) cc_final: 0.8002 (mtpt) REVERT: H 236 LEU cc_start: 0.8712 (OUTLIER) cc_final: 0.8441 (mm) REVERT: I 22 LYS cc_start: 0.8826 (ttmt) cc_final: 0.8533 (ttpp) REVERT: I 60 VAL cc_start: 0.9008 (t) cc_final: 0.8802 (m) REVERT: I 74 ASP cc_start: 0.7758 (m-30) cc_final: 0.7500 (m-30) REVERT: I 131 GLU cc_start: 0.7632 (tp30) cc_final: 0.7256 (tp30) REVERT: K 6 GLN cc_start: 0.8373 (mt0) cc_final: 0.8144 (mt0) REVERT: M 6 GLN cc_start: 0.8116 (mt0) cc_final: 0.7880 (mt0) REVERT: M 8 ARG cc_start: 0.7849 (mmt90) cc_final: 0.7395 (mmt90) REVERT: O 6 GLN cc_start: 0.8295 (mt0) cc_final: 0.8027 (mt0) outliers start: 65 outliers final: 55 residues processed: 356 average time/residue: 0.3208 time to fit residues: 172.6800 Evaluate side-chains 341 residues out of total 2151 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 57 poor density : 284 time to evaluate : 2.273 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 60 VAL Chi-restraints excluded: chain A residue 65 THR Chi-restraints excluded: chain A residue 115 SER Chi-restraints excluded: chain A residue 149 ASP Chi-restraints excluded: chain A residue 166 VAL Chi-restraints excluded: chain A residue 183 SER Chi-restraints excluded: chain A residue 185 GLU Chi-restraints excluded: chain A residue 209 ASN Chi-restraints excluded: chain B residue 14 LEU Chi-restraints excluded: chain B residue 115 SER Chi-restraints excluded: chain B residue 166 VAL Chi-restraints excluded: chain C residue 36 VAL Chi-restraints excluded: chain C residue 115 SER Chi-restraints excluded: chain C residue 166 VAL Chi-restraints excluded: chain C residue 183 SER Chi-restraints excluded: chain D residue 60 VAL Chi-restraints excluded: chain D residue 115 SER Chi-restraints excluded: chain D residue 166 VAL Chi-restraints excluded: chain D residue 214 LEU Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 115 SER Chi-restraints excluded: chain E residue 149 ASP Chi-restraints excluded: chain E residue 166 VAL Chi-restraints excluded: chain E residue 185 GLU Chi-restraints excluded: chain E residue 207 THR Chi-restraints excluded: chain F residue 14 LEU Chi-restraints excluded: chain F residue 36 VAL Chi-restraints excluded: chain F residue 65 THR Chi-restraints excluded: chain F residue 115 SER Chi-restraints excluded: chain F residue 183 SER Chi-restraints excluded: chain F residue 185 GLU Chi-restraints excluded: chain G residue 36 VAL Chi-restraints excluded: chain G residue 65 THR Chi-restraints excluded: chain G residue 115 SER Chi-restraints excluded: chain G residue 166 VAL Chi-restraints excluded: chain H residue 65 THR Chi-restraints excluded: chain H residue 115 SER Chi-restraints excluded: chain H residue 149 ASP Chi-restraints excluded: chain H residue 207 THR Chi-restraints excluded: chain H residue 209 ASN Chi-restraints excluded: chain H residue 214 LEU Chi-restraints excluded: chain H residue 236 LEU Chi-restraints excluded: chain I residue 41 ILE Chi-restraints excluded: chain I residue 65 THR Chi-restraints excluded: chain I residue 115 SER Chi-restraints excluded: chain I residue 166 VAL Chi-restraints excluded: chain I residue 183 SER Chi-restraints excluded: chain L residue 4 THR Chi-restraints excluded: chain L residue 25 SER Chi-restraints excluded: chain L residue 31 SER Chi-restraints excluded: chain M residue 25 SER Chi-restraints excluded: chain N residue 3 MET Chi-restraints excluded: chain N residue 25 SER Chi-restraints excluded: chain Q residue 25 SER Chi-restraints excluded: chain Q residue 31 SER Chi-restraints excluded: chain R residue 4 THR Chi-restraints excluded: chain R residue 31 SER Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 243 random chunks: chunk 93 optimal weight: 1.9990 chunk 139 optimal weight: 5.9990 chunk 70 optimal weight: 8.9990 chunk 46 optimal weight: 8.9990 chunk 45 optimal weight: 0.8980 chunk 148 optimal weight: 0.5980 chunk 159 optimal weight: 3.9990 chunk 115 optimal weight: 2.9990 chunk 21 optimal weight: 0.2980 chunk 184 optimal weight: 1.9990 chunk 213 optimal weight: 0.7980 overall best weight: 0.9182 ------------------------------------------------------------------------------- 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: 0.7999 moved from start: 0.3103 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 20070 Z= 0.210 Angle : 0.541 8.872 27216 Z= 0.280 Chirality : 0.043 0.152 3051 Planarity : 0.003 0.025 3591 Dihedral : 4.008 25.266 2736 Min Nonbonded Distance : 2.120 Molprobity Statistics. All-atom Clashscore : 9.15 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.62 % Favored : 96.38 % Rotamer: Outliers : 2.98 % Allowed : 18.83 % Favored : 78.20 % 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: 0.04 (0.18), residues: 2484 helix: 1.24 (0.20), residues: 756 sheet: 0.04 (0.21), residues: 729 loop : -0.85 (0.21), residues: 999 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP E 237 HIS 0.000 0.000 HIS F 255 PHE 0.012 0.001 PHE G 144 TYR 0.018 0.001 TYR F 253 ARG 0.007 0.000 ARG Q 8 *********************** 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 358 residues out of total 2151 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 64 poor density : 294 time to evaluate : 2.378 Fit side-chains revert: symmetry clash REVERT: A 11 ARG cc_start: 0.7592 (ptm-80) cc_final: 0.6560 (mmt90) REVERT: A 74 ASP cc_start: 0.7685 (m-30) cc_final: 0.7014 (m-30) REVERT: A 131 GLU cc_start: 0.7706 (tp30) cc_final: 0.7323 (tp30) REVERT: A 209 ASN cc_start: 0.8804 (OUTLIER) cc_final: 0.8441 (m-40) REVERT: B 41 ILE cc_start: 0.9248 (mp) cc_final: 0.8906 (mt) REVERT: B 74 ASP cc_start: 0.7700 (m-30) cc_final: 0.7448 (m-30) REVERT: B 82 GLU cc_start: 0.8308 (tp30) cc_final: 0.7819 (tm-30) REVERT: C 135 LYS cc_start: 0.8268 (mttt) cc_final: 0.8057 (mtmm) REVERT: C 210 GLU cc_start: 0.8037 (tt0) cc_final: 0.7556 (mt-10) REVERT: C 261 GLU cc_start: 0.6584 (mm-30) cc_final: 0.6342 (mp0) REVERT: D 22 LYS cc_start: 0.8758 (ttpt) cc_final: 0.8431 (ttpp) REVERT: D 74 ASP cc_start: 0.7630 (m-30) cc_final: 0.7158 (m-30) REVERT: D 131 GLU cc_start: 0.7570 (tp30) cc_final: 0.7147 (tp30) REVERT: E 22 LYS cc_start: 0.8767 (ttmt) cc_final: 0.8358 (ttpp) REVERT: E 213 MET cc_start: 0.8534 (ptt) cc_final: 0.8115 (ptm) REVERT: F 22 LYS cc_start: 0.8694 (ttmt) cc_final: 0.8114 (mttm) REVERT: F 124 GLU cc_start: 0.6570 (tt0) cc_final: 0.6307 (mt-10) REVERT: F 252 LYS cc_start: 0.8410 (ttpt) cc_final: 0.8062 (tttt) REVERT: F 256 MET cc_start: 0.8242 (mtp) cc_final: 0.8035 (mtt) REVERT: G 22 LYS cc_start: 0.8769 (ttmt) cc_final: 0.8428 (ptpp) REVERT: G 63 SER cc_start: 0.9040 (p) cc_final: 0.8582 (p) REVERT: G 131 GLU cc_start: 0.7307 (tp30) cc_final: 0.6966 (tp30) REVERT: G 213 MET cc_start: 0.8520 (ptt) cc_final: 0.8265 (ptm) REVERT: H 124 GLU cc_start: 0.7563 (pp20) cc_final: 0.7246 (pp20) REVERT: H 131 GLU cc_start: 0.7467 (tp30) cc_final: 0.7057 (tp30) REVERT: H 135 LYS cc_start: 0.8304 (mttt) cc_final: 0.7998 (mtpt) REVERT: H 236 LEU cc_start: 0.8719 (OUTLIER) cc_final: 0.8445 (mm) REVERT: I 22 LYS cc_start: 0.8820 (ttmt) cc_final: 0.8551 (ttpp) REVERT: I 60 VAL cc_start: 0.9006 (t) cc_final: 0.8802 (m) REVERT: I 74 ASP cc_start: 0.7652 (m-30) cc_final: 0.7380 (m-30) REVERT: I 131 GLU cc_start: 0.7625 (tp30) cc_final: 0.7223 (tp30) REVERT: K 6 GLN cc_start: 0.8376 (mt0) cc_final: 0.8110 (mt0) REVERT: L 6 GLN cc_start: 0.7986 (mt0) cc_final: 0.7745 (mt0) REVERT: M 6 GLN cc_start: 0.8244 (mt0) cc_final: 0.7999 (mt0) REVERT: M 8 ARG cc_start: 0.7834 (mmt90) cc_final: 0.7354 (mmt90) REVERT: O 6 GLN cc_start: 0.8281 (mt0) cc_final: 0.8025 (mt0) outliers start: 64 outliers final: 56 residues processed: 343 average time/residue: 0.3323 time to fit residues: 174.8780 Evaluate side-chains 344 residues out of total 2151 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 58 poor density : 286 time to evaluate : 2.169 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 60 VAL Chi-restraints excluded: chain A residue 65 THR Chi-restraints excluded: chain A residue 115 SER Chi-restraints excluded: chain A residue 149 ASP Chi-restraints excluded: chain A residue 166 VAL Chi-restraints excluded: chain A residue 183 SER Chi-restraints excluded: chain A residue 185 GLU Chi-restraints excluded: chain A residue 209 ASN Chi-restraints excluded: chain A residue 251 VAL Chi-restraints excluded: chain B residue 14 LEU Chi-restraints excluded: chain B residue 115 SER Chi-restraints excluded: chain B residue 166 VAL Chi-restraints excluded: chain C residue 36 VAL Chi-restraints excluded: chain C residue 115 SER Chi-restraints excluded: chain C residue 166 VAL Chi-restraints excluded: chain C residue 183 SER Chi-restraints excluded: chain D residue 60 VAL Chi-restraints excluded: chain D residue 115 SER Chi-restraints excluded: chain D residue 166 VAL Chi-restraints excluded: chain D residue 183 SER Chi-restraints excluded: chain D residue 214 LEU Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 115 SER Chi-restraints excluded: chain E residue 149 ASP Chi-restraints excluded: chain E residue 166 VAL Chi-restraints excluded: chain E residue 185 GLU Chi-restraints excluded: chain E residue 207 THR Chi-restraints excluded: chain F residue 14 LEU Chi-restraints excluded: chain F residue 36 VAL Chi-restraints excluded: chain F residue 115 SER Chi-restraints excluded: chain F residue 122 MET Chi-restraints excluded: chain F residue 166 VAL Chi-restraints excluded: chain F residue 183 SER Chi-restraints excluded: chain F residue 185 GLU Chi-restraints excluded: chain G residue 36 VAL Chi-restraints excluded: chain G residue 65 THR Chi-restraints excluded: chain G residue 115 SER Chi-restraints excluded: chain G residue 166 VAL Chi-restraints excluded: chain H residue 65 THR Chi-restraints excluded: chain H residue 115 SER Chi-restraints excluded: chain H residue 149 ASP Chi-restraints excluded: chain H residue 207 THR Chi-restraints excluded: chain H residue 209 ASN Chi-restraints excluded: chain H residue 214 LEU Chi-restraints excluded: chain H residue 236 LEU Chi-restraints excluded: chain I residue 41 ILE Chi-restraints excluded: chain I residue 115 SER Chi-restraints excluded: chain I residue 166 VAL Chi-restraints excluded: chain I residue 183 SER Chi-restraints excluded: chain J residue 25 SER Chi-restraints excluded: chain L residue 25 SER Chi-restraints excluded: chain L residue 31 SER Chi-restraints excluded: chain M residue 25 SER Chi-restraints excluded: chain N residue 3 MET Chi-restraints excluded: chain N residue 25 SER Chi-restraints excluded: chain Q residue 25 SER Chi-restraints excluded: chain Q residue 31 SER Chi-restraints excluded: chain R residue 31 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 243 random chunks: chunk 224 optimal weight: 2.9990 chunk 204 optimal weight: 3.9990 chunk 218 optimal weight: 0.9980 chunk 131 optimal weight: 0.7980 chunk 95 optimal weight: 0.9980 chunk 171 optimal weight: 2.9990 chunk 66 optimal weight: 4.9990 chunk 197 optimal weight: 0.9990 chunk 206 optimal weight: 3.9990 chunk 217 optimal weight: 0.5980 chunk 143 optimal weight: 3.9990 overall best weight: 0.8782 ------------------------------------------------------------------------------- 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: 0.7994 moved from start: 0.3152 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 : 0.539 8.451 27216 Z= 0.279 Chirality : 0.043 0.152 3051 Planarity : 0.003 0.030 3591 Dihedral : 3.997 25.181 2736 Min Nonbonded Distance : 2.116 Molprobity Statistics. All-atom Clashscore : 9.04 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.82 % Favored : 96.18 % Rotamer: Outliers : 2.88 % Allowed : 19.43 % Favored : 77.68 % 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: 1.42 (0.20), residues: 756 sheet: 0.04 (0.21), residues: 729 loop : -0.79 (0.21), residues: 999 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP E 237 HIS 0.001 0.000 HIS H 26 PHE 0.011 0.001 PHE G 144 TYR 0.015 0.001 TYR F 253 ARG 0.009 0.000 ARG Q 8 *********************** 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 353 residues out of total 2151 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 62 poor density : 291 time to evaluate : 2.491 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 11 ARG cc_start: 0.7631 (ptm-80) cc_final: 0.6583 (mmt90) REVERT: A 74 ASP cc_start: 0.7696 (m-30) cc_final: 0.7016 (m-30) REVERT: A 131 GLU cc_start: 0.7703 (tp30) cc_final: 0.7315 (tp30) REVERT: A 209 ASN cc_start: 0.8763 (OUTLIER) cc_final: 0.8414 (m-40) REVERT: B 41 ILE cc_start: 0.9231 (mp) cc_final: 0.8934 (mt) REVERT: B 74 ASP cc_start: 0.7698 (m-30) cc_final: 0.7481 (m-30) REVERT: B 82 GLU cc_start: 0.8301 (tp30) cc_final: 0.7754 (tm-30) REVERT: C 135 LYS cc_start: 0.8249 (mttt) cc_final: 0.8045 (mtmm) REVERT: C 210 GLU cc_start: 0.8037 (tt0) cc_final: 0.7556 (mt-10) REVERT: C 261 GLU cc_start: 0.6587 (mm-30) cc_final: 0.6341 (mp0) REVERT: D 22 LYS cc_start: 0.8686 (ttpt) cc_final: 0.8331 (ttpp) REVERT: D 74 ASP cc_start: 0.7622 (m-30) cc_final: 0.7138 (m-30) REVERT: D 131 GLU cc_start: 0.7572 (tp30) cc_final: 0.7151 (tp30) REVERT: E 22 LYS cc_start: 0.8766 (ttmt) cc_final: 0.8351 (ttpp) REVERT: E 213 MET cc_start: 0.8536 (ptt) cc_final: 0.8117 (ptm) REVERT: F 22 LYS cc_start: 0.8636 (ttmt) cc_final: 0.8103 (mttm) REVERT: F 124 GLU cc_start: 0.6599 (tt0) cc_final: 0.6354 (mt-10) REVERT: F 252 LYS cc_start: 0.8451 (ttpt) cc_final: 0.8021 (tttt) REVERT: F 256 MET cc_start: 0.8247 (mtp) cc_final: 0.8038 (mtt) REVERT: G 22 LYS cc_start: 0.8773 (ttmt) cc_final: 0.8452 (ttpp) REVERT: G 63 SER cc_start: 0.8859 (p) cc_final: 0.8420 (p) REVERT: G 131 GLU cc_start: 0.7301 (tp30) cc_final: 0.6957 (tp30) REVERT: G 213 MET cc_start: 0.8517 (ptt) cc_final: 0.8261 (ptm) REVERT: H 124 GLU cc_start: 0.7551 (pp20) cc_final: 0.7237 (pp20) REVERT: H 131 GLU cc_start: 0.7469 (tp30) cc_final: 0.7060 (tp30) REVERT: H 135 LYS cc_start: 0.8301 (mttt) cc_final: 0.8000 (mtpt) REVERT: H 236 LEU cc_start: 0.8721 (OUTLIER) cc_final: 0.8464 (mm) REVERT: I 22 LYS cc_start: 0.8905 (ttmt) cc_final: 0.8586 (ttpp) REVERT: I 60 VAL cc_start: 0.9006 (t) cc_final: 0.8803 (m) REVERT: I 74 ASP cc_start: 0.7657 (m-30) cc_final: 0.7386 (m-30) REVERT: I 131 GLU cc_start: 0.7612 (tp30) cc_final: 0.7197 (tp30) REVERT: K 6 GLN cc_start: 0.8381 (mt0) cc_final: 0.8123 (mt0) REVERT: L 6 GLN cc_start: 0.7992 (mt0) cc_final: 0.7742 (mt0) REVERT: M 6 GLN cc_start: 0.8187 (mt0) cc_final: 0.7938 (mt0) REVERT: M 8 ARG cc_start: 0.7839 (mmt90) cc_final: 0.7383 (mmt90) REVERT: O 6 GLN cc_start: 0.8275 (mt0) cc_final: 0.8013 (mt0) outliers start: 62 outliers final: 57 residues processed: 339 average time/residue: 0.3376 time to fit residues: 172.4387 Evaluate side-chains 340 residues out of total 2151 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 59 poor density : 281 time to evaluate : 2.116 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 60 VAL Chi-restraints excluded: chain A residue 65 THR Chi-restraints excluded: chain A residue 115 SER Chi-restraints excluded: chain A residue 149 ASP Chi-restraints excluded: chain A residue 166 VAL Chi-restraints excluded: chain A residue 183 SER Chi-restraints excluded: chain A residue 185 GLU Chi-restraints excluded: chain A residue 209 ASN Chi-restraints excluded: chain A residue 251 VAL Chi-restraints excluded: chain B residue 14 LEU Chi-restraints excluded: chain B residue 115 SER Chi-restraints excluded: chain C residue 36 VAL Chi-restraints excluded: chain C residue 65 THR Chi-restraints excluded: chain C residue 115 SER Chi-restraints excluded: chain C residue 166 VAL Chi-restraints excluded: chain C residue 183 SER Chi-restraints excluded: chain D residue 60 VAL Chi-restraints excluded: chain D residue 115 SER Chi-restraints excluded: chain D residue 166 VAL Chi-restraints excluded: chain D residue 214 LEU Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 115 SER Chi-restraints excluded: chain E residue 149 ASP Chi-restraints excluded: chain E residue 166 VAL Chi-restraints excluded: chain E residue 185 GLU Chi-restraints excluded: chain E residue 207 THR Chi-restraints excluded: chain F residue 14 LEU Chi-restraints excluded: chain F residue 36 VAL Chi-restraints excluded: chain F residue 115 SER Chi-restraints excluded: chain F residue 122 MET Chi-restraints excluded: chain F residue 166 VAL Chi-restraints excluded: chain F residue 183 SER Chi-restraints excluded: chain F residue 185 GLU Chi-restraints excluded: chain G residue 36 VAL Chi-restraints excluded: chain G residue 60 VAL Chi-restraints excluded: chain G residue 65 THR Chi-restraints excluded: chain G residue 115 SER Chi-restraints excluded: chain G residue 166 VAL Chi-restraints excluded: chain H residue 65 THR Chi-restraints excluded: chain H residue 115 SER Chi-restraints excluded: chain H residue 149 ASP Chi-restraints excluded: chain H residue 207 THR Chi-restraints excluded: chain H residue 209 ASN Chi-restraints excluded: chain H residue 214 LEU Chi-restraints excluded: chain H residue 236 LEU Chi-restraints excluded: chain I residue 41 ILE Chi-restraints excluded: chain I residue 65 THR Chi-restraints excluded: chain I residue 115 SER Chi-restraints excluded: chain I residue 166 VAL Chi-restraints excluded: chain I residue 183 SER Chi-restraints excluded: chain J residue 25 SER Chi-restraints excluded: chain L residue 25 SER Chi-restraints excluded: chain L residue 31 SER Chi-restraints excluded: chain M residue 25 SER Chi-restraints excluded: chain N residue 3 MET Chi-restraints excluded: chain N residue 25 SER Chi-restraints excluded: chain Q residue 25 SER Chi-restraints excluded: chain Q residue 31 SER Chi-restraints excluded: chain R residue 31 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 243 random chunks: chunk 230 optimal weight: 4.9990 chunk 140 optimal weight: 0.7980 chunk 109 optimal weight: 2.9990 chunk 160 optimal weight: 1.9990 chunk 242 optimal weight: 0.9980 chunk 222 optimal weight: 3.9990 chunk 192 optimal weight: 3.9990 chunk 20 optimal weight: 0.7980 chunk 148 optimal weight: 0.6980 chunk 118 optimal weight: 4.9990 chunk 153 optimal weight: 8.9990 overall best weight: 1.0582 ------------------------------------------------------------------------------- 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: 0.8007 moved from start: 0.3162 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.035 20070 Z= 0.235 Angle : 0.559 8.705 27216 Z= 0.288 Chirality : 0.044 0.154 3051 Planarity : 0.003 0.030 3591 Dihedral : 4.044 24.724 2736 Min Nonbonded Distance : 2.113 Molprobity Statistics. All-atom Clashscore : 9.04 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.86 % Favored : 96.14 % Rotamer: Outliers : 2.88 % Allowed : 19.39 % Favored : 77.73 % 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: 0.20 (0.18), residues: 2484 helix: 1.48 (0.20), residues: 756 sheet: 0.04 (0.21), residues: 729 loop : -0.79 (0.21), residues: 999 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP E 237 HIS 0.001 0.000 HIS C 26 PHE 0.013 0.001 PHE G 144 TYR 0.016 0.001 TYR F 253 ARG 0.008 0.000 ARG Q 8 ********************** 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 348 residues out of total 2151 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 62 poor density : 286 time to evaluate : 2.163 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 11 ARG cc_start: 0.7369 (ptm-80) cc_final: 0.6468 (mmt90) REVERT: A 74 ASP cc_start: 0.7721 (m-30) cc_final: 0.7028 (m-30) REVERT: A 131 GLU cc_start: 0.7678 (tp30) cc_final: 0.7297 (tp30) REVERT: A 209 ASN cc_start: 0.8832 (OUTLIER) cc_final: 0.8426 (m-40) REVERT: B 11 ARG cc_start: 0.7792 (ptm-80) cc_final: 0.6707 (mmt90) REVERT: B 41 ILE cc_start: 0.9233 (mp) cc_final: 0.8948 (mt) REVERT: B 74 ASP cc_start: 0.7702 (m-30) cc_final: 0.7429 (m-30) REVERT: B 82 GLU cc_start: 0.8296 (tp30) cc_final: 0.7786 (tm-30) REVERT: B 244 GLU cc_start: 0.8462 (tt0) cc_final: 0.8227 (mt-10) REVERT: C 210 GLU cc_start: 0.8053 (tt0) cc_final: 0.7570 (mt-10) REVERT: C 261 GLU cc_start: 0.6600 (mm-30) cc_final: 0.6360 (mp0) REVERT: D 22 LYS cc_start: 0.8682 (ttpt) cc_final: 0.8334 (ttpp) REVERT: D 74 ASP cc_start: 0.7630 (m-30) cc_final: 0.7136 (m-30) REVERT: D 84 GLN cc_start: 0.8329 (tt0) cc_final: 0.7918 (mt0) REVERT: D 131 GLU cc_start: 0.7596 (tp30) cc_final: 0.7288 (tp30) REVERT: E 22 LYS cc_start: 0.8775 (ttmt) cc_final: 0.8363 (ttpp) REVERT: E 213 MET cc_start: 0.8545 (ptt) cc_final: 0.8123 (ptm) REVERT: F 22 LYS cc_start: 0.8650 (ttmt) cc_final: 0.8098 (mttm) REVERT: F 124 GLU cc_start: 0.6588 (tt0) cc_final: 0.6368 (mt-10) REVERT: F 252 LYS cc_start: 0.8473 (ttpt) cc_final: 0.8045 (tttt) REVERT: F 256 MET cc_start: 0.8257 (mtp) cc_final: 0.8049 (mtt) REVERT: G 22 LYS cc_start: 0.8778 (ttmt) cc_final: 0.8451 (ttpp) REVERT: G 63 SER cc_start: 0.8833 (p) cc_final: 0.8571 (t) REVERT: G 131 GLU cc_start: 0.7305 (tp30) cc_final: 0.6961 (tp30) REVERT: G 213 MET cc_start: 0.8571 (ptt) cc_final: 0.8280 (ptm) REVERT: H 135 LYS cc_start: 0.8214 (mttt) cc_final: 0.7899 (mtpt) REVERT: H 236 LEU cc_start: 0.8735 (OUTLIER) cc_final: 0.8471 (mm) REVERT: I 22 LYS cc_start: 0.8870 (ttmt) cc_final: 0.8561 (ttpp) REVERT: I 74 ASP cc_start: 0.7663 (m-30) cc_final: 0.7394 (m-30) REVERT: I 131 GLU cc_start: 0.7614 (tp30) cc_final: 0.7173 (tp30) REVERT: K 6 GLN cc_start: 0.8337 (mt0) cc_final: 0.8076 (mt0) REVERT: M 6 GLN cc_start: 0.8271 (mt0) cc_final: 0.8019 (mt0) REVERT: M 8 ARG cc_start: 0.7849 (mmt90) cc_final: 0.7378 (mmt90) REVERT: O 6 GLN cc_start: 0.8248 (mt0) cc_final: 0.7994 (mt0) outliers start: 62 outliers final: 58 residues processed: 334 average time/residue: 0.3245 time to fit residues: 163.5167 Evaluate side-chains 338 residues out of total 2151 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 60 poor density : 278 time to evaluate : 2.494 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 60 VAL Chi-restraints excluded: chain A residue 65 THR Chi-restraints excluded: chain A residue 115 SER Chi-restraints excluded: chain A residue 149 ASP Chi-restraints excluded: chain A residue 166 VAL Chi-restraints excluded: chain A residue 183 SER Chi-restraints excluded: chain A residue 185 GLU Chi-restraints excluded: chain A residue 209 ASN Chi-restraints excluded: chain A residue 251 VAL Chi-restraints excluded: chain B residue 14 LEU Chi-restraints excluded: chain B residue 115 SER Chi-restraints excluded: chain B residue 183 SER Chi-restraints excluded: chain C residue 36 VAL Chi-restraints excluded: chain C residue 65 THR Chi-restraints excluded: chain C residue 115 SER Chi-restraints excluded: chain C residue 166 VAL Chi-restraints excluded: chain C residue 183 SER Chi-restraints excluded: chain D residue 60 VAL Chi-restraints excluded: chain D residue 115 SER Chi-restraints excluded: chain D residue 166 VAL Chi-restraints excluded: chain D residue 183 SER Chi-restraints excluded: chain D residue 214 LEU Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 115 SER Chi-restraints excluded: chain E residue 149 ASP Chi-restraints excluded: chain E residue 166 VAL Chi-restraints excluded: chain E residue 185 GLU Chi-restraints excluded: chain E residue 207 THR Chi-restraints excluded: chain F residue 14 LEU Chi-restraints excluded: chain F residue 36 VAL Chi-restraints excluded: chain F residue 115 SER Chi-restraints excluded: chain F residue 122 MET Chi-restraints excluded: chain F residue 166 VAL Chi-restraints excluded: chain F residue 183 SER Chi-restraints excluded: chain F residue 185 GLU Chi-restraints excluded: chain G residue 36 VAL Chi-restraints excluded: chain G residue 65 THR Chi-restraints excluded: chain G residue 115 SER Chi-restraints excluded: chain G residue 166 VAL Chi-restraints excluded: chain H residue 65 THR Chi-restraints excluded: chain H residue 115 SER Chi-restraints excluded: chain H residue 149 ASP Chi-restraints excluded: chain H residue 183 SER Chi-restraints excluded: chain H residue 207 THR Chi-restraints excluded: chain H residue 209 ASN Chi-restraints excluded: chain H residue 214 LEU Chi-restraints excluded: chain H residue 236 LEU Chi-restraints excluded: chain I residue 41 ILE Chi-restraints excluded: chain I residue 65 THR Chi-restraints excluded: chain I residue 115 SER Chi-restraints excluded: chain I residue 166 VAL Chi-restraints excluded: chain I residue 183 SER Chi-restraints excluded: chain J residue 25 SER Chi-restraints excluded: chain L residue 25 SER Chi-restraints excluded: chain L residue 31 SER Chi-restraints excluded: chain M residue 25 SER Chi-restraints excluded: chain N residue 3 MET Chi-restraints excluded: chain N residue 25 SER Chi-restraints excluded: chain Q residue 25 SER Chi-restraints excluded: chain Q residue 31 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 243 random chunks: chunk 205 optimal weight: 2.9990 chunk 59 optimal weight: 0.7980 chunk 177 optimal weight: 6.9990 chunk 28 optimal weight: 2.9990 chunk 53 optimal weight: 1.9990 chunk 193 optimal weight: 0.2980 chunk 80 optimal weight: 3.9990 chunk 198 optimal weight: 1.9990 chunk 24 optimal weight: 2.9990 chunk 35 optimal weight: 2.9990 chunk 169 optimal weight: 0.7980 overall best weight: 1.1784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: I 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** ** 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: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3510 r_free = 0.3510 target = 0.140711 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3218 r_free = 0.3218 target = 0.114803 restraints weight = 22426.347| |-----------------------------------------------------------------------------| r_work (start): 0.3220 rms_B_bonded: 1.86 r_work: 0.3103 rms_B_bonded: 2.33 restraints_weight: 0.5000 r_work: 0.2941 rms_B_bonded: 3.93 restraints_weight: 0.2500 r_work (final): 0.2941 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8095 moved from start: 0.3175 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.038 20070 Z= 0.256 Angle : 0.566 9.077 27216 Z= 0.293 Chirality : 0.044 0.155 3051 Planarity : 0.003 0.033 3591 Dihedral : 4.091 24.692 2736 Min Nonbonded Distance : 2.108 Molprobity Statistics. All-atom Clashscore : 9.17 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.15 % Favored : 95.85 % Rotamer: Outliers : 2.93 % Allowed : 19.34 % Favored : 77.73 % 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: 0.19 (0.18), residues: 2484 helix: 1.50 (0.20), residues: 756 sheet: 0.03 (0.21), residues: 729 loop : -0.80 (0.21), residues: 999 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP E 237 HIS 0.001 0.000 HIS E 255 PHE 0.014 0.001 PHE G 144 TYR 0.016 0.001 TYR I 253 ARG 0.008 0.000 ARG Q 8 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4505.20 seconds wall clock time: 81 minutes 18.76 seconds (4878.76 seconds total)