Starting phenix.real_space_refine on Sat Mar 2 21:03:08 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7tzc_26205/03_2024/7tzc_26205_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7tzc_26205/03_2024/7tzc_26205.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.45 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7tzc_26205/03_2024/7tzc_26205.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7tzc_26205/03_2024/7tzc_26205.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7tzc_26205/03_2024/7tzc_26205_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7tzc_26205/03_2024/7tzc_26205_updated.pdb" } resolution = 2.45 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= 0.013 sd= 0.034 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Anisotropic ADP refinement not supported. Converting 4506 atoms to isotropic. 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: 7 Type Number sf(0) Gaussians Ca 20 9.91 5 Zn 4 6.06 5 P 32 5.49 5 S 1008 5.16 5 C 94980 2.51 5 N 25664 2.21 5 O 27764 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A TYR 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 1564": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 3280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 1564": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 2777": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 3280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 1564": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 3280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 1564": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 3280": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.41s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 149472 Number of models: 1 Model: "" Number of chains: 20 Chain: "K" Number of atoms: 1174 Number of conformers: 1 Conformer: "" Number of residues, atoms: 149, 1174 Classifications: {'peptide': 149} Link IDs: {'PTRANS': 2, 'TRANS': 146} Chain: "F" Number of atoms: 831 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 831 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 7, 'TRANS': 99} Chain: "D" Number of atoms: 1174 Number of conformers: 1 Conformer: "" Number of residues, atoms: 149, 1174 Classifications: {'peptide': 149} Link IDs: {'PTRANS': 2, 'TRANS': 146} Chain: "E" Number of atoms: 1174 Number of conformers: 1 Conformer: "" Number of residues, atoms: 149, 1174 Classifications: {'peptide': 149} Link IDs: {'PTRANS': 2, 'TRANS': 146} Chain: "C" Number of atoms: 1174 Number of conformers: 1 Conformer: "" Number of residues, atoms: 149, 1174 Classifications: {'peptide': 149} Link IDs: {'PTRANS': 2, 'TRANS': 146} Chain: "A" Number of atoms: 35150 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 4404, 35087 Classifications: {'peptide': 4404} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PCIS': 2, 'PTRANS': 218, 'TRANS': 4183} Chain breaks: 13 Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 23 Unresolved non-hydrogen dihedrals: 17 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 14 Conformer: "B" Number of residues, atoms: 4404, 35087 Classifications: {'peptide': 4404} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PCIS': 2, 'PTRANS': 218, 'TRANS': 4183} Chain breaks: 13 Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 23 Unresolved non-hydrogen dihedrals: 17 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 14 bond proxies already assigned to first conformer: 35809 Chain: "B" Number of atoms: 35150 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 4404, 35087 Classifications: {'peptide': 4404} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PCIS': 2, 'PTRANS': 218, 'TRANS': 4183} Chain breaks: 13 Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 23 Unresolved non-hydrogen dihedrals: 17 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 14 Conformer: "B" Number of residues, atoms: 4404, 35087 Classifications: {'peptide': 4404} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PCIS': 2, 'PTRANS': 218, 'TRANS': 4183} Chain breaks: 13 Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 23 Unresolved non-hydrogen dihedrals: 17 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 14 bond proxies already assigned to first conformer: 35809 Chain: "G" Number of atoms: 35150 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 4404, 35087 Classifications: {'peptide': 4404} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PCIS': 2, 'PTRANS': 218, 'TRANS': 4183} Chain breaks: 13 Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 23 Unresolved non-hydrogen dihedrals: 17 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 14 Conformer: "B" Number of residues, atoms: 4404, 35087 Classifications: {'peptide': 4404} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PCIS': 2, 'PTRANS': 218, 'TRANS': 4183} Chain breaks: 13 Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 23 Unresolved non-hydrogen dihedrals: 17 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 14 bond proxies already assigned to first conformer: 35809 Chain: "I" Number of atoms: 35150 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 4404, 35087 Classifications: {'peptide': 4404} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PCIS': 2, 'PTRANS': 218, 'TRANS': 4183} Chain breaks: 13 Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 23 Unresolved non-hydrogen dihedrals: 17 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 14 Conformer: "B" Number of residues, atoms: 4404, 35087 Classifications: {'peptide': 4404} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PCIS': 2, 'PTRANS': 218, 'TRANS': 4183} Chain breaks: 13 Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 23 Unresolved non-hydrogen dihedrals: 17 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 14 bond proxies already assigned to first conformer: 35809 Chain: "H" Number of atoms: 831 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 831 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 7, 'TRANS': 99} Chain: "J" Number of atoms: 831 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 831 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 7, 'TRANS': 99} Chain: "O" Number of atoms: 831 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 831 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 7, 'TRANS': 99} Chain: "K" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Unusual residues: {' CA': 4} Classifications: {'undetermined': 4} Link IDs: {None: 3} Chain: "D" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Unusual residues: {' CA': 4} Classifications: {'undetermined': 4} Link IDs: {None: 3} Chain: "E" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Unusual residues: {' CA': 4} Classifications: {'undetermined': 4} Link IDs: {None: 3} Chain: "C" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Unusual residues: {' CA': 4} Classifications: {'undetermined': 4} Link IDs: {None: 3} Chain: "A" Number of atoms: 209 Number of conformers: 1 Conformer: "" Number of residues, atoms: 8, 209 Unusual residues: {' CA': 1, ' ZN': 1, 'ATP': 2, 'CFF': 1, 'KVR': 1, 'L9R': 2} Classifications: {'undetermined': 8} Link IDs: {None: 7} Chain: "B" Number of atoms: 209 Number of conformers: 1 Conformer: "" Number of residues, atoms: 8, 209 Unusual residues: {' CA': 1, ' ZN': 1, 'ATP': 2, 'CFF': 1, 'KVR': 1, 'L9R': 2} Classifications: {'undetermined': 8} Link IDs: {None: 7} Chain: "G" Number of atoms: 209 Number of conformers: 1 Conformer: "" Number of residues, atoms: 8, 209 Unusual residues: {' CA': 1, ' ZN': 1, 'ATP': 2, 'CFF': 1, 'KVR': 1, 'L9R': 2} Classifications: {'undetermined': 8} Link IDs: {None: 7} Chain: "I" Number of atoms: 209 Number of conformers: 1 Conformer: "" Number of residues, atoms: 8, 209 Unusual residues: {' CA': 1, ' ZN': 1, 'ATP': 2, 'CFF': 1, 'KVR': 1, 'L9R': 2} Classifications: {'undetermined': 8} Link IDs: {None: 7} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 40003 SG CYS A4958 197.075 171.505 87.978 1.00 69.39 S ATOM 40028 SG CYS A4961 194.504 172.030 90.722 1.00 66.65 S ATOM 75153 SG CYS B4958 198.373 197.069 87.986 1.00 70.05 S ATOM 75178 SG CYS B4961 197.848 194.498 90.731 1.00 67.57 S ATOM A07Y7 SG CYS G4958 171.460 172.797 87.991 1.00 69.44 S ATOM A07YW SG CYS G4961 171.984 175.366 90.737 1.00 66.99 S ATOM A0Z2L SG CYS I4958 172.755 198.366 88.012 1.00 71.12 S ATOM A0Z3A SG CYS I4961 175.325 197.842 90.757 1.00 67.52 S Time building chain proxies: 100.32, per 1000 atoms: 0.67 Number of scatterers: 149472 At special positions: 0 Unit cell: (370.685, 370.685, 211.582, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 7 Type Number sf(0) Zn 4 29.99 Ca 20 19.99 S 1008 16.00 P 32 15.00 O 27764 8.00 N 25664 7.00 C 94980 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=8, symmetry=0 Simple disulfide: pdb=" SG CYS A3170 " - pdb=" SG CYS A3240 " distance=2.03 Simple disulfide: pdb=" SG CYS A4876 " - pdb=" SG CYS A4882 " distance=2.03 Simple disulfide: pdb=" SG CYS B3170 " - pdb=" SG CYS B3240 " distance=2.03 Simple disulfide: pdb=" SG CYS B4876 " - pdb=" SG CYS B4882 " distance=2.03 Simple disulfide: pdb=" SG CYS G3170 " - pdb=" SG CYS G3240 " distance=2.03 Simple disulfide: pdb=" SG CYS G4876 " - pdb=" SG CYS G4882 " distance=2.03 Simple disulfide: pdb=" SG CYS I3170 " - pdb=" SG CYS I3240 " distance=2.03 Simple disulfide: pdb=" SG CYS I4876 " - pdb=" SG CYS I4882 " distance=2.03 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: 43.02 Conformation dependent library (CDL) restraints added in 37.2 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN A5303 " pdb="ZN ZN A5303 " - pdb=" ND1 HIS A4983 " pdb="ZN ZN A5303 " - pdb=" NE2 HIS A4978 " pdb="ZN ZN A5303 " - pdb=" SG CYS A4958 " pdb="ZN ZN A5303 " - pdb=" SG CYS A4961 " pdb=" ZN B5303 " pdb="ZN ZN B5303 " - pdb=" ND1 HIS B4983 " pdb="ZN ZN B5303 " - pdb=" NE2 HIS B4978 " pdb="ZN ZN B5303 " - pdb=" SG CYS B4958 " pdb="ZN ZN B5303 " - pdb=" SG CYS B4961 " pdb=" ZN G5104 " pdb="ZN ZN G5104 " - pdb=" ND1 HIS G4983 " pdb="ZN ZN G5104 " - pdb=" NE2 HIS G4978 " pdb="ZN ZN G5104 " - pdb=" SG CYS G4958 " pdb="ZN ZN G5104 " - pdb=" SG CYS G4961 " pdb=" ZN I5104 " pdb="ZN ZN I5104 " - pdb=" ND1 HIS I4983 " pdb="ZN ZN I5104 " - pdb=" NE2 HIS I4978 " pdb="ZN ZN I5104 " - pdb=" SG CYS I4958 " pdb="ZN ZN I5104 " - pdb=" SG CYS I4961 " Number of angles added : 8 37096 Ramachandran restraints generated. 18548 Oldfield, 0 Emsley, 18548 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 34992 Finding SS restraints... Warning!!! ksdssp method is not applicable for structures that cannot fit in PDB format. Switching to from_ca. running find_ss_from_ca liberal... Secondary structure from input PDB file: 744 helices and 84 sheets defined 59.6% alpha, 8.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 43.77 Creating SS restraints... Processing helix chain 'K' and resid -1 through 4 Processing helix chain 'K' and resid 5 through 21 removed outlier: 4.008A pdb=" N LYS K 21 " --> pdb=" O SER K 17 " (cutoff:3.500A) Processing helix chain 'K' and resid 28 through 40 removed outlier: 3.546A pdb=" N VAL K 35 " --> pdb=" O GLU K 31 " (cutoff:3.500A) Processing helix chain 'K' and resid 44 through 56 removed outlier: 4.634A pdb=" N VAL K 55 " --> pdb=" O MET K 51 " (cutoff:3.500A) Processing helix chain 'K' and resid 64 through 80 removed outlier: 3.776A pdb=" N THR K 79 " --> pdb=" O LYS K 75 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N ASP K 80 " --> pdb=" O MET K 76 " (cutoff:3.500A) Processing helix chain 'K' and resid 83 through 94 removed outlier: 3.815A pdb=" N GLU K 87 " --> pdb=" O GLU K 83 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N PHE K 92 " --> pdb=" O ALA K 88 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N LYS K 94 " --> pdb=" O ARG K 90 " (cutoff:3.500A) Processing helix chain 'K' and resid 101 through 113 removed outlier: 4.829A pdb=" N GLY K 113 " --> pdb=" O MET K 109 " (cutoff:3.500A) Processing helix chain 'K' and resid 117 through 130 removed outlier: 6.744A pdb=" N VAL K 121 " --> pdb=" O THR K 117 " (cutoff:3.500A) removed outlier: 5.612A pdb=" N ASP K 122 " --> pdb=" O ASP K 118 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N GLU K 123 " --> pdb=" O GLU K 119 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N MET K 124 " --> pdb=" O GLU K 120 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N ILE K 125 " --> pdb=" O VAL K 121 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N ILE K 130 " --> pdb=" O ARG K 126 " (cutoff:3.500A) Processing helix chain 'K' and resid 137 through 144 removed outlier: 3.513A pdb=" N GLN K 143 " --> pdb=" O GLU K 139 " (cutoff:3.500A) Processing helix chain 'D' and resid -1 through 4 Processing helix chain 'D' and resid 5 through 21 removed outlier: 4.008A pdb=" N LYS D 21 " --> pdb=" O SER D 17 " (cutoff:3.500A) Processing helix chain 'D' and resid 28 through 40 removed outlier: 3.546A pdb=" N VAL D 35 " --> pdb=" O GLU D 31 " (cutoff:3.500A) Processing helix chain 'D' and resid 44 through 56 removed outlier: 4.634A pdb=" N VAL D 55 " --> pdb=" O MET D 51 " (cutoff:3.500A) Processing helix chain 'D' and resid 64 through 80 removed outlier: 3.776A pdb=" N THR D 79 " --> pdb=" O LYS D 75 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N ASP D 80 " --> pdb=" O MET D 76 " (cutoff:3.500A) Processing helix chain 'D' and resid 83 through 94 removed outlier: 3.814A pdb=" N GLU D 87 " --> pdb=" O GLU D 83 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N PHE D 92 " --> pdb=" O ALA D 88 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N LYS D 94 " --> pdb=" O ARG D 90 " (cutoff:3.500A) Processing helix chain 'D' and resid 101 through 113 removed outlier: 4.830A pdb=" N GLY D 113 " --> pdb=" O MET D 109 " (cutoff:3.500A) Processing helix chain 'D' and resid 117 through 130 removed outlier: 6.745A pdb=" N VAL D 121 " --> pdb=" O THR D 117 " (cutoff:3.500A) removed outlier: 5.612A pdb=" N ASP D 122 " --> pdb=" O ASP D 118 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N GLU D 123 " --> pdb=" O GLU D 119 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N MET D 124 " --> pdb=" O GLU D 120 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ILE D 125 " --> pdb=" O VAL D 121 " (cutoff:3.500A) removed outlier: 4.669A pdb=" N ILE D 130 " --> pdb=" O ARG D 126 " (cutoff:3.500A) Processing helix chain 'D' and resid 137 through 144 removed outlier: 3.512A pdb=" N GLN D 143 " --> pdb=" O GLU D 139 " (cutoff:3.500A) Processing helix chain 'E' and resid -1 through 4 Processing helix chain 'E' and resid 5 through 21 removed outlier: 4.008A pdb=" N LYS E 21 " --> pdb=" O SER E 17 " (cutoff:3.500A) Processing helix chain 'E' and resid 28 through 40 removed outlier: 3.546A pdb=" N VAL E 35 " --> pdb=" O GLU E 31 " (cutoff:3.500A) Processing helix chain 'E' and resid 44 through 56 removed outlier: 4.634A pdb=" N VAL E 55 " --> pdb=" O MET E 51 " (cutoff:3.500A) Processing helix chain 'E' and resid 64 through 80 removed outlier: 3.777A pdb=" N THR E 79 " --> pdb=" O LYS E 75 " (cutoff:3.500A) removed outlier: 4.814A pdb=" N ASP E 80 " --> pdb=" O MET E 76 " (cutoff:3.500A) Processing helix chain 'E' and resid 83 through 94 removed outlier: 3.815A pdb=" N GLU E 87 " --> pdb=" O GLU E 83 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N PHE E 92 " --> pdb=" O ALA E 88 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N LYS E 94 " --> pdb=" O ARG E 90 " (cutoff:3.500A) Processing helix chain 'E' and resid 101 through 113 removed outlier: 4.830A pdb=" N GLY E 113 " --> pdb=" O MET E 109 " (cutoff:3.500A) Processing helix chain 'E' and resid 117 through 130 removed outlier: 6.745A pdb=" N VAL E 121 " --> pdb=" O THR E 117 " (cutoff:3.500A) removed outlier: 5.612A pdb=" N ASP E 122 " --> pdb=" O ASP E 118 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N GLU E 123 " --> pdb=" O GLU E 119 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N MET E 124 " --> pdb=" O GLU E 120 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ILE E 125 " --> pdb=" O VAL E 121 " (cutoff:3.500A) removed outlier: 4.670A pdb=" N ILE E 130 " --> pdb=" O ARG E 126 " (cutoff:3.500A) Processing helix chain 'E' and resid 137 through 144 removed outlier: 3.512A pdb=" N GLN E 143 " --> pdb=" O GLU E 139 " (cutoff:3.500A) Processing helix chain 'C' and resid -1 through 4 Processing helix chain 'C' and resid 5 through 21 removed outlier: 4.007A pdb=" N LYS C 21 " --> pdb=" O SER C 17 " (cutoff:3.500A) Processing helix chain 'C' and resid 28 through 40 removed outlier: 3.546A pdb=" N VAL C 35 " --> pdb=" O GLU C 31 " (cutoff:3.500A) Processing helix chain 'C' and resid 44 through 56 removed outlier: 4.634A pdb=" N VAL C 55 " --> pdb=" O MET C 51 " (cutoff:3.500A) Processing helix chain 'C' and resid 64 through 80 removed outlier: 3.776A pdb=" N THR C 79 " --> pdb=" O LYS C 75 " (cutoff:3.500A) removed outlier: 4.814A pdb=" N ASP C 80 " --> pdb=" O MET C 76 " (cutoff:3.500A) Processing helix chain 'C' and resid 83 through 94 removed outlier: 3.815A pdb=" N GLU C 87 " --> pdb=" O GLU C 83 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N PHE C 92 " --> pdb=" O ALA C 88 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N LYS C 94 " --> pdb=" O ARG C 90 " (cutoff:3.500A) Processing helix chain 'C' and resid 101 through 113 removed outlier: 4.829A pdb=" N GLY C 113 " --> pdb=" O MET C 109 " (cutoff:3.500A) Processing helix chain 'C' and resid 117 through 130 removed outlier: 6.746A pdb=" N VAL C 121 " --> pdb=" O THR C 117 " (cutoff:3.500A) removed outlier: 5.611A pdb=" N ASP C 122 " --> pdb=" O ASP C 118 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N GLU C 123 " --> pdb=" O GLU C 119 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N MET C 124 " --> pdb=" O GLU C 120 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ILE C 125 " --> pdb=" O VAL C 121 " (cutoff:3.500A) removed outlier: 4.669A pdb=" N ILE C 130 " --> pdb=" O ARG C 126 " (cutoff:3.500A) Processing helix chain 'C' and resid 137 through 144 removed outlier: 3.512A pdb=" N GLN C 143 " --> pdb=" O GLU C 139 " (cutoff:3.500A) Processing helix chain 'F' and resid 38 through 43 removed outlier: 4.080A pdb=" N ARG F 42 " --> pdb=" O SER F 38 " (cutoff:3.500A) Processing helix chain 'F' and resid 56 through 67 removed outlier: 3.509A pdb=" N GLU F 60 " --> pdb=" O ILE F 56 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N GLU F 61 " --> pdb=" O ARG F 57 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N MET F 66 " --> pdb=" O GLY F 62 " (cutoff:3.500A) removed outlier: 5.169A pdb=" N SER F 67 " --> pdb=" O VAL F 63 " (cutoff:3.500A) Processing helix chain 'F' and resid 77 through 82 removed outlier: 3.847A pdb=" N TYR F 82 " --> pdb=" O PRO F 78 " (cutoff:3.500A) Processing helix chain 'H' and resid 38 through 43 removed outlier: 4.079A pdb=" N ARG H 42 " --> pdb=" O SER H 38 " (cutoff:3.500A) Processing helix chain 'H' and resid 56 through 67 removed outlier: 3.509A pdb=" N GLU H 60 " --> pdb=" O ILE H 56 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N GLU H 61 " --> pdb=" O ARG H 57 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N MET H 66 " --> pdb=" O GLY H 62 " (cutoff:3.500A) removed outlier: 5.169A pdb=" N SER H 67 " --> pdb=" O VAL H 63 " (cutoff:3.500A) Processing helix chain 'H' and resid 77 through 82 removed outlier: 3.847A pdb=" N TYR H 82 " --> pdb=" O PRO H 78 " (cutoff:3.500A) Processing helix chain 'J' and resid 38 through 43 removed outlier: 4.080A pdb=" N ARG J 42 " --> pdb=" O SER J 38 " (cutoff:3.500A) Processing helix chain 'J' and resid 56 through 67 removed outlier: 3.509A pdb=" N GLU J 60 " --> pdb=" O ILE J 56 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N GLU J 61 " --> pdb=" O ARG J 57 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N MET J 66 " --> pdb=" O GLY J 62 " (cutoff:3.500A) removed outlier: 5.169A pdb=" N SER J 67 " --> pdb=" O VAL J 63 " (cutoff:3.500A) Processing helix chain 'J' and resid 77 through 82 removed outlier: 3.847A pdb=" N TYR J 82 " --> pdb=" O PRO J 78 " (cutoff:3.500A) Processing helix chain 'O' and resid 38 through 43 removed outlier: 4.080A pdb=" N ARG O 42 " --> pdb=" O SER O 38 " (cutoff:3.500A) Processing helix chain 'O' and resid 56 through 67 removed outlier: 3.509A pdb=" N GLU O 60 " --> pdb=" O ILE O 56 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N GLU O 61 " --> pdb=" O ARG O 57 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N MET O 66 " --> pdb=" O GLY O 62 " (cutoff:3.500A) removed outlier: 5.169A pdb=" N SER O 67 " --> pdb=" O VAL O 63 " (cutoff:3.500A) Processing helix chain 'O' and resid 77 through 82 removed outlier: 3.847A pdb=" N TYR O 82 " --> pdb=" O PRO O 78 " (cutoff:3.500A) Processing helix chain 'A' and resid 61 through 66 removed outlier: 4.457A pdb=" N CYS A 65 " --> pdb=" O ASP A 61 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N CYS A 66 " --> pdb=" O LEU A 62 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 61 through 66' Processing helix chain 'A' and resid 74 through 84 Processing helix chain 'A' and resid 250 through 256 removed outlier: 4.876A pdb=" N THR A 254 " --> pdb=" O GLY A 250 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N HIS A 255 " --> pdb=" O ALA A 251 " (cutoff:3.500A) removed outlier: 5.385A pdb=" N ALA A 256 " --> pdb=" O VAL A 252 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 250 through 256' Processing helix chain 'A' and resid 303 through 308 removed outlier: 3.664A pdb=" N ALA A 307 " --> pdb=" O ASP A 303 " (cutoff:3.500A) removed outlier: 5.894A pdb=" N HIS A 308 " --> pdb=" O ALA A 304 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 303 through 308' Processing helix chain 'A' and resid 365 through 370 removed outlier: 4.775A pdb=" N LEU A 369 " --> pdb=" O LYS A 365 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N GLY A 370 " --> pdb=" O ALA A 366 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 365 through 370' Processing helix chain 'A' and resid 394 through 422 removed outlier: 4.009A pdb=" N PHE A 421 " --> pdb=" O GLY A 417 " (cutoff:3.500A) Processing helix chain 'A' and resid 437 through 453 Processing helix chain 'A' and resid 460 through 482 Processing helix chain 'A' and resid 483 through 497 removed outlier: 4.977A pdb=" N TYR A 497 " --> pdb=" O ARG A 493 " (cutoff:3.500A) Processing helix chain 'A' and resid 499 through 507 removed outlier: 4.109A pdb=" N TYR A 506 " --> pdb=" O HIS A 502 " (cutoff:3.500A) Processing helix chain 'A' and resid 508 through 531 removed outlier: 4.708A pdb=" N SER A 514 " --> pdb=" O GLU A 510 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N TRP A 515 " --> pdb=" O ALA A 511 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N LYS A 516 " --> pdb=" O ALA A 512 " (cutoff:3.500A) removed outlier: 5.379A pdb=" N GLU A 517 " --> pdb=" O GLU A 513 " (cutoff:3.500A) Processing helix chain 'A' and resid 533 through 544 removed outlier: 3.715A pdb=" N LEU A 539 " --> pdb=" O ALA A 535 " (cutoff:3.500A) removed outlier: 4.415A pdb=" N PHE A 540 " --> pdb=" O ASN A 536 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N SER A 541 " --> pdb=" O CYS A 537 " (cutoff:3.500A) removed outlier: 4.807A pdb=" N THR A 542 " --> pdb=" O ALA A 538 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N ASN A 543 " --> pdb=" O LEU A 539 " (cutoff:3.500A) Processing helix chain 'A' and resid 545 through 552 removed outlier: 3.912A pdb=" N LYS A 550 " --> pdb=" O TRP A 546 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N LEU A 551 " --> pdb=" O VAL A 547 " (cutoff:3.500A) removed outlier: 4.808A pdb=" N ASP A 552 " --> pdb=" O VAL A 548 " (cutoff:3.500A) Processing helix chain 'A' and resid 556 through 571 removed outlier: 3.669A pdb=" N GLU A 570 " --> pdb=" O CYS A 566 " (cutoff:3.500A) Processing helix chain 'A' and resid 572 through 578 removed outlier: 3.573A pdb=" N ILE A 577 " --> pdb=" O GLU A 573 " (cutoff:3.500A) Processing helix chain 'A' and resid 579 through 593 removed outlier: 3.752A pdb=" N LEU A 590 " --> pdb=" O ILE A 586 " (cutoff:3.500A) Processing helix chain 'A' and resid 596 through 609 removed outlier: 3.715A pdb=" N LEU A 600 " --> pdb=" O ASN A 596 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N CYS A 607 " --> pdb=" O LEU A 603 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N VAL A 608 " --> pdb=" O CYS A 604 " (cutoff:3.500A) removed outlier: 4.955A pdb=" N CYS A 609 " --> pdb=" O SER A 605 " (cutoff:3.500A) Processing helix chain 'A' and resid 614 through 629 Proline residue: A 627 - end of helix Processing helix chain 'A' and resid 810 through 815 removed outlier: 4.390A pdb=" N ALA A 814 " --> pdb=" O PRO A 810 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N VAL A 815 " --> pdb=" O CYS A 811 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 810 through 815' Processing helix chain 'A' and resid 847 through 853 removed outlier: 4.097A pdb=" N PHE A 851 " --> pdb=" O SER A 847 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N VAL A 852 " --> pdb=" O HIS A 848 " (cutoff:3.500A) Proline residue: A 853 - end of helix No H-bonds generated for 'chain 'A' and resid 847 through 853' Processing helix chain 'A' and resid 868 through 890 removed outlier: 3.903A pdb=" N GLU A 872 " --> pdb=" O GLU A 868 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N LYS A 873 " --> pdb=" O ARG A 869 " (cutoff:3.500A) Processing helix chain 'A' and resid 916 through 935 removed outlier: 4.374A pdb=" N ASN A 921 " --> pdb=" O GLU A 917 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N LEU A 922 " --> pdb=" O ARG A 918 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N GLN A 923 " --> pdb=" O ASN A 919 " (cutoff:3.500A) removed outlier: 4.831A pdb=" N MET A 924 " --> pdb=" O TYR A 920 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N LEU A 929 " --> pdb=" O SER A 925 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N LEU A 932 " --> pdb=" O THR A 928 " (cutoff:3.500A) Processing helix chain 'A' and resid 943 through 950 removed outlier: 4.604A pdb=" N GLU A 947 " --> pdb=" O ASP A 943 " (cutoff:3.500A) removed outlier: 4.246A pdb=" N LEU A 950 " --> pdb=" O ALA A 946 " (cutoff:3.500A) Processing helix chain 'A' and resid 978 through 1004 Processing helix chain 'A' and resid 1028 through 1050 Processing helix chain 'A' and resid 1217 through 1222 removed outlier: 7.064A pdb=" N GLU A1221 " --> pdb=" O CYS A1217 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N GLY A1222 " --> pdb=" O GLY A1218 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 1217 through 1222' Processing helix chain 'A' and resid 1423 through 1430 Processing helix chain 'A' and resid 1444 through 1449 removed outlier: 3.962A pdb=" N VAL A1448 " --> pdb=" O GLU A1444 " (cutoff:3.500A) removed outlier: 5.416A pdb=" N TRP A1449 " --> pdb=" O PRO A1445 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 1444 through 1449' Processing helix chain 'A' and resid 1496 through 1501 removed outlier: 4.392A pdb=" N PHE A1500 " --> pdb=" O TRP A1496 " (cutoff:3.500A) removed outlier: 4.341A pdb=" N VAL A1501 " --> pdb=" O GLY A1497 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 1496 through 1501' Processing helix chain 'A' and resid 1574 through 1580 removed outlier: 3.868A pdb=" N ALA A1578 " --> pdb=" O PRO A1574 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N PHE A1580 " --> pdb=" O SER A1576 " (cutoff:3.500A) Processing helix chain 'A' and resid 1649 through 1657 removed outlier: 4.403A pdb=" N LEU A1653 " --> pdb=" O ASP A1649 " (cutoff:3.500A) removed outlier: 4.853A pdb=" N SER A1654 " --> pdb=" O ILE A1650 " (cutoff:3.500A) removed outlier: 5.109A pdb=" N GLU A1655 " --> pdb=" O LEU A1651 " (cutoff:3.500A) removed outlier: 4.375A pdb=" N LEU A1657 " --> pdb=" O LEU A1653 " (cutoff:3.500A) Processing helix chain 'A' and resid 1658 through 1675 removed outlier: 3.533A pdb=" N CYS A1674 " --> pdb=" O TYR A1670 " (cutoff:3.500A) Processing helix chain 'A' and resid 1678 through 1689 removed outlier: 3.856A pdb=" N SER A1687 " --> pdb=" O HIS A1683 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N HIS A1688 " --> pdb=" O ALA A1684 " (cutoff:3.500A) Processing helix chain 'A' and resid 1690 through 1700 removed outlier: 3.656A pdb=" N GLU A1699 " --> pdb=" O LEU A1695 " (cutoff:3.500A) Processing helix chain 'A' and resid 1704 through 1719 Processing helix chain 'A' and resid 1720 through 1734 removed outlier: 3.524A pdb=" N MET A1730 " --> pdb=" O SER A1726 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N SER A1732 " --> pdb=" O ARG A1728 " (cutoff:3.500A) removed outlier: 4.938A pdb=" N GLU A1733 " --> pdb=" O SER A1729 " (cutoff:3.500A) removed outlier: 5.351A pdb=" N TYR A1734 " --> pdb=" O MET A1730 " (cutoff:3.500A) Processing helix chain 'A' and resid 1739 through 1745 removed outlier: 3.789A pdb=" N ILE A1745 " --> pdb=" O GLU A1741 " (cutoff:3.500A) Processing helix chain 'A' and resid 1803 through 1825 removed outlier: 3.528A pdb=" N HIS A1825 " --> pdb=" O ASP A1821 " (cutoff:3.500A) Processing helix chain 'A' and resid 1833 through 1852 Proline residue: A1840 - end of helix Processing helix chain 'A' and resid 1855 through 1867 Processing helix chain 'A' and resid 1925 through 1930 removed outlier: 3.662A pdb=" N MET A1929 " --> pdb=" O GLY A1925 " (cutoff:3.500A) removed outlier: 4.717A pdb=" N LYS A1930 " --> pdb=" O LEU A1926 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 1925 through 1930' Processing helix chain 'A' and resid 1934 through 1987 removed outlier: 3.516A pdb=" N ASP A1967 " --> pdb=" O GLU A1963 " (cutoff:3.500A) removed outlier: 4.376A pdb=" N ARG A1982 " --> pdb=" O ALA A1978 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N ALA A1983 " --> pdb=" O LEU A1979 " (cutoff:3.500A) removed outlier: 5.039A pdb=" N PHE A1984 " --> pdb=" O LEU A1980 " (cutoff:3.500A) removed outlier: 6.592A pdb=" N THR A1985 " --> pdb=" O MET A1981 " (cutoff:3.500A) removed outlier: 4.573A pdb=" N MET A1986 " --> pdb=" O ARG A1982 " (cutoff:3.500A) Processing helix chain 'A' and resid 1990 through 2001 removed outlier: 3.545A pdb=" N ARG A1994 " --> pdb=" O GLU A1990 " (cutoff:3.500A) removed outlier: 4.686A pdb=" N GLU A1997 " --> pdb=" O ARG A1993 " (cutoff:3.500A) removed outlier: 5.226A pdb=" N PHE A1998 " --> pdb=" O ARG A1994 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N SER A2000 " --> pdb=" O ARG A1996 " (cutoff:3.500A) Proline residue: A2001 - end of helix Processing helix chain 'A' and resid 2002 through 2012 removed outlier: 5.356A pdb=" N PHE A2012 " --> pdb=" O MET A2008 " (cutoff:3.500A) Processing helix chain 'A' and resid 2017 through 2022 removed outlier: 3.925A pdb=" N CYS A2021 " --> pdb=" O ASP A2017 " (cutoff:3.500A) Proline residue: A2022 - end of helix No H-bonds generated for 'chain 'A' and resid 2017 through 2022' Processing helix chain 'A' and resid 2024 through 2043 removed outlier: 3.547A pdb=" N ASP A2030 " --> pdb=" O ASP A2026 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N LEU A2031 " --> pdb=" O ILE A2027 " (cutoff:3.500A) Processing helix chain 'A' and resid 2093 through 2109 removed outlier: 3.516A pdb=" N ASP A2109 " --> pdb=" O TRP A2105 " (cutoff:3.500A) Processing helix chain 'A' and resid 2113 through 2130 removed outlier: 3.505A pdb=" N GLN A2127 " --> pdb=" O LEU A2123 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N GLY A2130 " --> pdb=" O ARG A2126 " (cutoff:3.500A) Processing helix chain 'A' and resid 2131 through 2142 Proline residue: A2139 - end of helix removed outlier: 5.296A pdb=" N TYR A2142 " --> pdb=" O LEU A2138 " (cutoff:3.500A) Processing helix chain 'A' and resid 2145 through 2169 removed outlier: 3.905A pdb=" N VAL A2149 " --> pdb=" O SER A2145 " (cutoff:3.500A) removed outlier: 5.394A pdb=" N GLU A2150 " --> pdb=" O PRO A2146 " (cutoff:3.500A) removed outlier: 5.733A pdb=" N ASP A2151 " --> pdb=" O SER A2147 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LEU A2165 " --> pdb=" O GLN A2161 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N LEU A2166 " --> pdb=" O ILE A2162 " (cutoff:3.500A) removed outlier: 4.731A pdb=" N ILE A2167 " --> pdb=" O ARG A2163 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N VAL A2168 " --> pdb=" O SER A2164 " (cutoff:3.500A) removed outlier: 5.608A pdb=" N GLN A2169 " --> pdb=" O LEU A2165 " (cutoff:3.500A) Processing helix chain 'A' and resid 2171 through 2189 removed outlier: 5.488A pdb=" N LYS A2189 " --> pdb=" O ILE A2185 " (cutoff:3.500A) Processing helix chain 'A' and resid 2190 through 2195 Proline residue: A2195 - end of helix Processing helix chain 'A' and resid 2196 through 2202 Processing helix chain 'A' and resid 2203 through 2219 removed outlier: 5.023A pdb=" N GLY A2218 " --> pdb=" O VAL A2214 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU A2219 " --> pdb=" O LEU A2215 " (cutoff:3.500A) Processing helix chain 'A' and resid 2225 through 2244 removed outlier: 4.426A pdb=" N SER A2243 " --> pdb=" O PHE A2239 " (cutoff:3.500A) removed outlier: 4.903A pdb=" N ARG A2244 " --> pdb=" O CYS A2240 " (cutoff:3.500A) Processing helix chain 'A' and resid 2245 through 2255 removed outlier: 4.179A pdb=" N HIS A2253 " --> pdb=" O SER A2249 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N LEU A2254 " --> pdb=" O MET A2250 " (cutoff:3.500A) removed outlier: 5.186A pdb=" N SER A2255 " --> pdb=" O PHE A2251 " (cutoff:3.500A) Processing helix chain 'A' and resid 2256 through 2265 removed outlier: 3.641A pdb=" N ASN A2260 " --> pdb=" O TYR A2256 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N GLY A2262 " --> pdb=" O LEU A2258 " (cutoff:3.500A) removed outlier: 5.937A pdb=" N ILE A2263 " --> pdb=" O GLU A2259 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLY A2264 " --> pdb=" O ASN A2260 " (cutoff:3.500A) removed outlier: 4.239A pdb=" N LEU A2265 " --> pdb=" O SER A2261 " (cutoff:3.500A) Processing helix chain 'A' and resid 2271 through 2281 removed outlier: 3.767A pdb=" N VAL A2280 " --> pdb=" O ALA A2276 " (cutoff:3.500A) Processing helix chain 'A' and resid 2283 through 2290 Processing helix chain 'A' and resid 2291 through 2308 removed outlier: 3.555A pdb=" N LEU A2295 " --> pdb=" O GLN A2291 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N LEU A2307 " --> pdb=" O ALA A2303 " (cutoff:3.500A) Processing helix chain 'A' and resid 2310 through 2317 removed outlier: 3.550A pdb=" N GLY A2317 " --> pdb=" O LEU A2313 " (cutoff:3.500A) Processing helix chain 'A' and resid 2324 through 2340 removed outlier: 3.598A pdb=" N ARG A2330 " --> pdb=" O CYS A2326 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N PHE A2334 " --> pdb=" O ARG A2330 " (cutoff:3.500A) Processing helix chain 'A' and resid 2346 through 2361 removed outlier: 3.612A pdb=" N VAL A2352 " --> pdb=" O GLU A2348 " (cutoff:3.500A) Proline residue: A2361 - end of helix Processing helix chain 'A' and resid 2375 through 2390 Proline residue: A2390 - end of helix Processing helix chain 'A' and resid 2417 through 2437 Processing helix chain 'A' and resid 2439 through 2446 Processing helix chain 'A' and resid 2447 through 2462 Proline residue: A2462 - end of helix Processing helix chain 'A' and resid 2463 through 2472 Processing helix chain 'A' and resid 2495 through 2509 removed outlier: 3.702A pdb=" N LYS A2499 " --> pdb=" O VAL A2495 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N MET A2502 " --> pdb=" O HIS A2498 " (cutoff:3.500A) Processing helix chain 'A' and resid 2514 through 2525 removed outlier: 3.753A pdb=" N VAL A2524 " --> pdb=" O HIS A2520 " (cutoff:3.500A) Processing helix chain 'A' and resid 2526 through 2538 removed outlier: 5.363A pdb=" N THR A2538 " --> pdb=" O ALA A2534 " (cutoff:3.500A) Processing helix chain 'A' and resid 2544 through 2566 removed outlier: 6.026A pdb=" N LEU A2559 " --> pdb=" O CYS A2555 " (cutoff:3.500A) Proline residue: A2560 - end of helix Processing helix chain 'A' and resid 2575 through 2592 removed outlier: 4.006A pdb=" N GLY A2592 " --> pdb=" O ARG A2588 " (cutoff:3.500A) Processing helix chain 'A' and resid 2596 through 2614 removed outlier: 3.528A pdb=" N VAL A2602 " --> pdb=" O ALA A2598 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N TYR A2613 " --> pdb=" O ALA A2609 " (cutoff:3.500A) Processing helix chain 'A' and resid 2615 through 2630 removed outlier: 3.611A pdb=" N LEU A2619 " --> pdb=" O ARG A2615 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N GLN A2620 " --> pdb=" O PRO A2616 " (cutoff:3.500A) removed outlier: 5.655A pdb=" N HIS A2621 " --> pdb=" O SER A2617 " (cutoff:3.500A) removed outlier: 5.370A pdb=" N LEU A2622 " --> pdb=" O MET A2618 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N PHE A2628 " --> pdb=" O ARG A2624 " (cutoff:3.500A) Processing helix chain 'A' and resid 2637 through 2652 Processing helix chain 'A' and resid 2668 through 2689 removed outlier: 6.425A pdb=" N LEU A2672 " --> pdb=" O SER A2668 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N HIS A2673 " --> pdb=" O GLU A2669 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N HIS A2688 " --> pdb=" O ASP A2684 " (cutoff:3.500A) Processing helix chain 'A' and resid 2693 through 2711 removed outlier: 3.656A pdb=" N MET A2698 " --> pdb=" O GLU A2694 " (cutoff:3.500A) Proline residue: A2701 - end of helix Proline residue: A2711 - end of helix Processing helix chain 'A' and resid 2741 through 2746 removed outlier: 5.588A pdb=" N VAL A2745 " --> pdb=" O GLU A2741 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ILE A2746 " --> pdb=" O THR A2742 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 2741 through 2746' Processing helix chain 'A' and resid 2751 through 2774 removed outlier: 3.943A pdb=" N LYS A2757 " --> pdb=" O SER A2753 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N HIS A2763 " --> pdb=" O ALA A2759 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N PHE A2768 " --> pdb=" O GLU A2764 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ILE A2771 " --> pdb=" O ALA A2767 " (cutoff:3.500A) Processing helix chain 'A' and resid 2798 through 2820 removed outlier: 4.003A pdb=" N LYS A2802 " --> pdb=" O SER A2798 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ILE A2804 " --> pdb=" O LYS A2800 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ARG A2806 " --> pdb=" O LYS A2802 " (cutoff:3.500A) removed outlier: 5.771A pdb=" N TRP A2807 " --> pdb=" O GLU A2803 " (cutoff:3.500A) Proline residue: A2808 - end of helix removed outlier: 3.708A pdb=" N TRP A2819 " --> pdb=" O ALA A2815 " (cutoff:3.500A) removed outlier: 5.503A pdb=" N GLU A2820 " --> pdb=" O MET A2816 " (cutoff:3.500A) Processing helix chain 'A' and resid 2869 through 2895 removed outlier: 3.633A pdb=" N MET A2874 " --> pdb=" O GLU A2870 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N GLU A2893 " --> pdb=" O LYS A2889 " (cutoff:3.500A) Processing helix chain 'A' and resid 2907 through 2912 removed outlier: 5.807A pdb=" N THR A2912 " --> pdb=" O TYR A2908 " (cutoff:3.500A) Processing helix chain 'A' and resid 2913 through 2934 removed outlier: 5.096A pdb=" N ARG A2918 " --> pdb=" O LYS A2914 " (cutoff:3.500A) removed outlier: 5.358A pdb=" N ASP A2919 " --> pdb=" O GLU A2915 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N ASN A2933 " --> pdb=" O PHE A2929 " (cutoff:3.500A) Processing helix chain 'A' and resid 2949 through 2983 removed outlier: 3.553A pdb=" N ARG A2954 " --> pdb=" O SER A2950 " (cutoff:3.500A) removed outlier: 6.117A pdb=" N PHE A2955 " --> pdb=" O ILE A2951 " (cutoff:3.500A) removed outlier: 7.422A pdb=" N ALA A2956 " --> pdb=" O GLU A2952 " (cutoff:3.500A) removed outlier: 6.452A pdb=" N PHE A2957 " --> pdb=" O LYS A2953 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ILE A2969 " --> pdb=" O ARG A2965 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ALA A2975 " --> pdb=" O GLN A2971 " (cutoff:3.500A) Processing helix chain 'A' and resid 2991 through 3014 removed outlier: 4.335A pdb=" N LEU A3003 " --> pdb=" O ALA A2999 " (cutoff:3.500A) Proline residue: A3004 - end of helix removed outlier: 3.620A pdb=" N THR A3011 " --> pdb=" O ASN A3007 " (cutoff:3.500A) Processing helix chain 'A' and resid 3032 through 3051 Processing helix chain 'A' and resid 3053 through 3058 removed outlier: 3.625A pdb=" N PHE A3057 " --> pdb=" O ARG A3053 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N GLY A3058 " --> pdb=" O VAL A3054 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 3053 through 3058' Processing helix chain 'A' and resid 3060 through 3075 Processing helix chain 'A' and resid 3076 through 3083 Processing helix chain 'A' and resid 3085 through 3112 removed outlier: 4.029A pdb=" N LEU A3112 " --> pdb=" O GLU A3108 " (cutoff:3.500A) Processing helix chain 'A' and resid 3123 through 3151 removed outlier: 3.738A pdb=" N GLN A3127 " --> pdb=" O LYS A3123 " (cutoff:3.500A) removed outlier: 5.530A pdb=" N LEU A3137 " --> pdb=" O THR A3133 " (cutoff:3.500A) Proline residue: A3138 - end of helix Processing helix chain 'A' and resid 3159 through 3179 removed outlier: 4.110A pdb=" N VAL A3163 " --> pdb=" O ASP A3159 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N TYR A3173 " --> pdb=" O LEU A3169 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N LEU A3175 " --> pdb=" O SER A3171 " (cutoff:3.500A) removed outlier: 5.267A pdb=" N GLY A3176 " --> pdb=" O ILE A3172 " (cutoff:3.500A) removed outlier: 5.516A pdb=" N THR A3177 " --> pdb=" O TYR A3173 " (cutoff:3.500A) removed outlier: 4.971A pdb=" N THR A3178 " --> pdb=" O SER A3174 " (cutoff:3.500A) removed outlier: 5.406A pdb=" N LYS A3179 " --> pdb=" O LEU A3175 " (cutoff:3.500A) Processing helix chain 'A' and resid 3180 through 3201 removed outlier: 3.543A pdb=" N GLU A3184 " --> pdb=" O ASN A3180 " (cutoff:3.500A) Proline residue: A3188 - end of helix Processing helix chain 'A' and resid 3207 through 3215 removed outlier: 3.924A pdb=" N ASN A3211 " --> pdb=" O GLU A3207 " (cutoff:3.500A) removed outlier: 5.077A pdb=" N GLU A3212 " --> pdb=" O PRO A3208 " (cutoff:3.500A) removed outlier: 6.594A pdb=" N TYR A3213 " --> pdb=" O GLN A3209 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N ASN A3214 " --> pdb=" O LEU A3210 " (cutoff:3.500A) removed outlier: 5.592A pdb=" N ALA A3215 " --> pdb=" O ASN A3211 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 3207 through 3215' Processing helix chain 'A' and resid 3217 through 3222 Processing helix chain 'A' and resid 3223 through 3231 removed outlier: 4.055A pdb=" N ARG A3227 " --> pdb=" O SER A3223 " (cutoff:3.500A) removed outlier: 4.871A pdb=" N ALA A3228 " --> pdb=" O PRO A3224 " (cutoff:3.500A) removed outlier: 4.651A pdb=" N ILE A3229 " --> pdb=" O ARG A3225 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N LEU A3230 " --> pdb=" O GLU A3226 " (cutoff:3.500A) removed outlier: 4.964A pdb=" N GLY A3231 " --> pdb=" O ARG A3227 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 3223 through 3231' Processing helix chain 'A' and resid 3235 through 3241 removed outlier: 3.724A pdb=" N MET A3239 " --> pdb=" O SER A3235 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N CYS A3240 " --> pdb=" O VAL A3236 " (cutoff:3.500A) Proline residue: A3241 - end of helix No H-bonds generated for 'chain 'A' and resid 3235 through 3241' Processing helix chain 'A' and resid 3245 through 3260 Processing helix chain 'A' and resid 3262 through 3267 removed outlier: 3.716A pdb=" N MET A3266 " --> pdb=" O ARG A3262 " (cutoff:3.500A) Proline residue: A3267 - end of helix No H-bonds generated for 'chain 'A' and resid 3262 through 3267' Processing helix chain 'A' and resid 3268 through 3288 removed outlier: 4.395A pdb=" N LEU A3274 " --> pdb=" O ILE A3270 " (cutoff:3.500A) Proline residue: A3275 - end of helix Proline residue: A3282 - end of helix removed outlier: 3.899A pdb=" N GLU A3286 " --> pdb=" O PRO A3282 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N ARG A3287 " --> pdb=" O ARG A3283 " (cutoff:3.500A) Processing helix chain 'A' and resid 3308 through 3327 removed outlier: 3.684A pdb=" N LEU A3312 " --> pdb=" O THR A3308 " (cutoff:3.500A) Processing helix chain 'A' and resid 3333 through 3350 removed outlier: 4.301A pdb=" N ARG A3337 " --> pdb=" O THR A3333 " (cutoff:3.500A) Proline residue: A3344 - end of helix removed outlier: 4.308A pdb=" N SER A3347 " --> pdb=" O GLN A3343 " (cutoff:3.500A) removed outlier: 5.281A pdb=" N ARG A3348 " --> pdb=" O PRO A3344 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N ALA A3349 " --> pdb=" O ILE A3345 " (cutoff:3.500A) removed outlier: 6.004A pdb=" N ARG A3350 " --> pdb=" O VAL A3346 " (cutoff:3.500A) Processing helix chain 'A' and resid 3351 through 3383 removed outlier: 4.360A pdb=" N HIS A3355 " --> pdb=" O PRO A3351 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N PHE A3358 " --> pdb=" O LEU A3354 " (cutoff:3.500A) removed outlier: 4.675A pdb=" N ILE A3359 " --> pdb=" O HIS A3355 " (cutoff:3.500A) Proline residue: A3360 - end of helix removed outlier: 3.832A pdb=" N GLU A3382 " --> pdb=" O GLN A3378 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ALA A3383 " --> pdb=" O LEU A3379 " (cutoff:3.500A) Processing helix chain 'A' and resid 3385 through 3420 removed outlier: 4.679A pdb=" N GLU A3389 " --> pdb=" O ALA A3385 " (cutoff:3.500A) removed outlier: 4.272A pdb=" N GLY A3390 " --> pdb=" O GLU A3386 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N LEU A3392 " --> pdb=" O GLU A3388 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N LEU A3393 " --> pdb=" O GLU A3389 " (cutoff:3.500A) Proline residue: A3410 - end of helix Processing helix chain 'A' and resid 3421 through 3427 Proline residue: A3427 - end of helix Processing helix chain 'A' and resid 3428 through 3448 Processing helix chain 'A' and resid 3449 through 3463 Processing helix chain 'A' and resid 3465 through 3478 removed outlier: 6.444A pdb=" N PHE A3469 " --> pdb=" O ASN A3465 " (cutoff:3.500A) removed outlier: 4.781A pdb=" N LEU A3470 " --> pdb=" O ASN A3466 " (cutoff:3.500A) removed outlier: 6.016A pdb=" N ASP A3473 " --> pdb=" O PHE A3469 " (cutoff:3.500A) removed outlier: 5.438A pdb=" N SER A3474 " --> pdb=" O LEU A3470 " (cutoff:3.500A) Processing helix chain 'A' and resid 3508 through 3526 removed outlier: 3.785A pdb=" N LEU A3514 " --> pdb=" O ILE A3510 " (cutoff:3.500A) Proline residue: A3519 - end of helix removed outlier: 3.533A pdb=" N MET A3524 " --> pdb=" O ILE A3520 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N CYS A3525 " --> pdb=" O GLY A3521 " (cutoff:3.500A) removed outlier: 5.326A pdb=" N ALA A3526 " --> pdb=" O LEU A3522 " (cutoff:3.500A) Processing helix chain 'A' and resid 3527 through 3543 removed outlier: 5.187A pdb=" N ASP A3531 " --> pdb=" O PRO A3527 " (cutoff:3.500A) removed outlier: 4.866A pdb=" N LEU A3532 " --> pdb=" O THR A3528 " (cutoff:3.500A) Processing helix chain 'A' and resid 3545 through 3557 Processing helix chain 'A' and resid 3562 through 3567 removed outlier: 3.595A pdb=" N SER A3566 " --> pdb=" O LYS A3562 " (cutoff:3.500A) Proline residue: A3567 - end of helix No H-bonds generated for 'chain 'A' and resid 3562 through 3567' Processing helix chain 'A' and resid 3568 through 3579 removed outlier: 4.132A pdb=" N LEU A3579 " --> pdb=" O LEU A3575 " (cutoff:3.500A) Processing helix chain 'A' and resid 3583 through 3588 removed outlier: 4.308A pdb=" N ASP A3587 " --> pdb=" O GLU A3583 " (cutoff:3.500A) removed outlier: 5.265A pdb=" N ASP A3588 " --> pdb=" O GLU A3584 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 3583 through 3588' Processing helix chain 'A' and resid 3589 through 3612 Proline residue: A3612 - end of helix Processing helix chain 'A' and resid 3614 through 3619 removed outlier: 4.260A pdb=" N ALA A3618 " --> pdb=" O LYS A3614 " (cutoff:3.500A) removed outlier: 6.749A pdb=" N VAL A3619 " --> pdb=" O SER A3615 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 3614 through 3619' Processing helix chain 'A' and resid 3628 through 3638 removed outlier: 3.598A pdb=" N PHE A3636 " --> pdb=" O VAL A3632 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ARG A3637 " --> pdb=" O VAL A3633 " (cutoff:3.500A) Processing helix chain 'A' and resid 3640 through 3645 removed outlier: 3.854A pdb=" N LEU A3644 " --> pdb=" O PRO A3640 " (cutoff:3.500A) Proline residue: A3645 - end of helix No H-bonds generated for 'chain 'A' and resid 3640 through 3645' Processing helix chain 'A' and resid 3646 through 3661 Processing helix chain 'A' and resid 3669 through 3679 removed outlier: 3.799A pdb=" N LYS A3679 " --> pdb=" O ASP A3675 " (cutoff:3.500A) Processing helix chain 'A' and resid 3696 through 3711 Processing helix chain 'A' and resid 3719 through 3735 removed outlier: 3.724A pdb=" N CYS A3733 " --> pdb=" O MET A3729 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N HIS A3734 " --> pdb=" O ALA A3730 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N LEU A3735 " --> pdb=" O LYS A3731 " (cutoff:3.500A) Processing helix chain 'A' and resid 3752 through 3772 removed outlier: 4.039A pdb=" N LEU A3770 " --> pdb=" O GLN A3766 " (cutoff:3.500A) Processing helix chain 'A' and resid 3774 through 3787 removed outlier: 3.531A pdb=" N LEU A3780 " --> pdb=" O ALA A3776 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N LYS A3787 " --> pdb=" O ILE A3783 " (cutoff:3.500A) Processing helix chain 'A' and resid 3791 through 3806 Processing helix chain 'A' and resid 3809 through 3824 Processing helix chain 'A' and resid 3826 through 3839 Processing helix chain 'A' and resid 3843 through 3857 removed outlier: 4.068A pdb=" N GLY A3857 " --> pdb=" O ALA A3853 " (cutoff:3.500A) Processing helix chain 'A' and resid 3877 through 3893 removed outlier: 3.649A pdb=" N CYS A3892 " --> pdb=" O LEU A3888 " (cutoff:3.500A) Processing helix chain 'A' and resid 3896 through 3905 removed outlier: 3.618A pdb=" N ARG A3904 " --> pdb=" O GLN A3900 " (cutoff:3.500A) Processing helix chain 'A' and resid 3914 through 3939 removed outlier: 4.180A pdb=" N GLY A3939 " --> pdb=" O TRP A3935 " (cutoff:3.500A) Processing helix chain 'A' and resid 3944 through 3970 Processing helix chain 'A' and resid 3973 through 3983 Processing helix chain 'A' and resid 3984 through 4007 removed outlier: 3.895A pdb=" N GLN A4005 " --> pdb=" O MET A4001 " (cutoff:3.500A) removed outlier: 4.569A pdb=" N ASP A4006 " --> pdb=" O LYS A4002 " (cutoff:3.500A) removed outlier: 5.212A pdb=" N SER A4007 " --> pdb=" O LEU A4003 " (cutoff:3.500A) Processing helix chain 'A' and resid 4008 through 4032 removed outlier: 5.958A pdb=" N LEU A4012 " --> pdb=" O SER A4008 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N GLU A4032 " --> pdb=" O LEU A4028 " (cutoff:3.500A) Processing helix chain 'A' and resid 4038 through 4052 Processing helix chain 'A' and resid 4053 through 4072 removed outlier: 3.526A pdb=" N MET A4064 " --> pdb=" O LYS A4060 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N PHE A4065 " --> pdb=" O PHE A4061 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ASP A4070 " --> pdb=" O LEU A4066 " (cutoff:3.500A) Processing helix chain 'A' and resid 4074 through 4082 removed outlier: 3.818A pdb=" N TYR A4080 " --> pdb=" O ALA A4076 " (cutoff:3.500A) removed outlier: 5.274A pdb=" N THR A4082 " --> pdb=" O GLN A4078 " (cutoff:3.500A) Processing helix chain 'A' and resid 4089 through 4101 removed outlier: 3.508A pdb=" N ASP A4098 " --> pdb=" O GLN A4094 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N SER A4099 " --> pdb=" O LYS A4095 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N GLN A4100 " --> pdb=" O ALA A4096 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N LYS A4101 " --> pdb=" O MET A4097 " (cutoff:3.500A) Processing helix chain 'A' and resid 4104 through 4116 removed outlier: 5.254A pdb=" N GLU A4116 " --> pdb=" O LEU A4112 " (cutoff:3.500A) Processing helix chain 'A' and resid 4124 through 4137 removed outlier: 3.586A pdb=" N ASN A4130 " --> pdb=" O GLU A4126 " (cutoff:3.500A) removed outlier: 4.750A pdb=" N PHE A4132 " --> pdb=" O PHE A4128 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N GLN A4133 " --> pdb=" O ALA A4129 " (cutoff:3.500A) removed outlier: 4.598A pdb=" N GLU A4134 " --> pdb=" O ASN A4130 " (cutoff:3.500A) Proline residue: A4135 - end of helix Processing helix chain 'A' and resid 4138 through 4155 Proline residue: A4155 - end of helix Processing helix chain 'A' and resid 4157 through 4168 removed outlier: 3.998A pdb=" N ARG A4161 " --> pdb=" O ASP A4157 " (cutoff:3.500A) removed outlier: 4.279A pdb=" N ASN A4162 " --> pdb=" O PRO A4158 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N PHE A4163 " --> pdb=" O ARG A4159 " (cutoff:3.500A) Processing helix chain 'A' and resid 4169 through 4175 Processing helix chain 'A' and resid 4198 through 4207 removed outlier: 3.557A pdb=" N MET A4207 " --> pdb=" O ALA A4203 " (cutoff:3.500A) Processing helix chain 'A' and resid 4208 through 4224 Processing helix chain 'A' and resid 4229 through 4252 Processing helix chain 'A' and resid 4540 through 4559 Processing helix chain 'A' and resid 4560 through 4580 removed outlier: 4.321A pdb=" N PHE A4579 " --> pdb=" O PHE A4575 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N TYR A4580 " --> pdb=" O ILE A4576 " (cutoff:3.500A) Processing helix chain 'A' and resid 4640 through 4683 removed outlier: 3.503A pdb=" N TRP A4644 " --> pdb=" O GLU A4640 " (cutoff:3.500A) removed outlier: 4.374A pdb=" N VAL A4666 " --> pdb=" O ASN A4662 " (cutoff:3.500A) Proline residue: A4667 - end of helix Processing helix chain 'A' and resid 4696 through 4709 removed outlier: 3.903A pdb=" N ARG A4703 " --> pdb=" O GLY A4699 " (cutoff:3.500A) removed outlier: 4.924A pdb=" N LEU A4704 " --> pdb=" O GLN A4700 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N VAL A4705 " --> pdb=" O TRP A4701 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N LEU A4706 " --> pdb=" O ASP A4702 " (cutoff:3.500A) removed outlier: 4.795A pdb=" N ASN A4707 " --> pdb=" O ARG A4703 " (cutoff:3.500A) removed outlier: 4.562A pdb=" N THR A4708 " --> pdb=" O LEU A4704 " (cutoff:3.500A) Proline residue: A4709 - end of helix Processing helix chain 'A' and resid 4719 through 4729 Processing helix chain 'A' and resid 4733 through 4742 Processing helix chain 'A' and resid 4744 through 4754 removed outlier: 4.351A pdb=" N GLU A4749 " --> pdb=" O LEU A4745 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N ILE A4750 " --> pdb=" O ALA A4746 " (cutoff:3.500A) Processing helix chain 'A' and resid 4763 through 4771 removed outlier: 4.078A pdb=" N MET A4769 " --> pdb=" O LEU A4765 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N SER A4770 " --> pdb=" O THR A4766 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N ILE A4771 " --> pdb=" O TRP A4767 " (cutoff:3.500A) Processing helix chain 'A' and resid 4772 through 4787 removed outlier: 5.673A pdb=" N ASN A4787 " --> pdb=" O ILE A4783 " (cutoff:3.500A) Processing helix chain 'A' and resid 4788 through 4805 removed outlier: 3.556A pdb=" N HIS A4803 " --> pdb=" O SER A4799 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N TYR A4804 " --> pdb=" O LEU A4800 " (cutoff:3.500A) Processing helix chain 'A' and resid 4806 through 4820 removed outlier: 4.499A pdb=" N ALA A4810 " --> pdb=" O ASN A4806 " (cutoff:3.500A) removed outlier: 4.661A pdb=" N ALA A4811 " --> pdb=" O PHE A4807 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N HIS A4812 " --> pdb=" O PHE A4808 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N LEU A4813 " --> pdb=" O PHE A4809 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N LEU A4814 " --> pdb=" O ALA A4810 " (cutoff:3.500A) removed outlier: 4.419A pdb=" N ASP A4815 " --> pdb=" O ALA A4811 " (cutoff:3.500A) removed outlier: 4.781A pdb=" N ILE A4816 " --> pdb=" O HIS A4812 " (cutoff:3.500A) removed outlier: 5.228A pdb=" N ALA A4817 " --> pdb=" O LEU A4813 " (cutoff:3.500A) removed outlier: 4.741A pdb=" N MET A4818 " --> pdb=" O LEU A4814 " (cutoff:3.500A) Processing helix chain 'A' and resid 4821 through 4832 removed outlier: 3.810A pdb=" N VAL A4830 " --> pdb=" O ILE A4826 " (cutoff:3.500A) Processing helix chain 'A' and resid 4833 through 4858 Processing helix chain 'A' and resid 4859 through 4864 removed outlier: 4.451A pdb=" N TYR A4863 " --> pdb=" O PHE A4859 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ASN A4864 " --> pdb=" O ARG A4860 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 4859 through 4864' Processing helix chain 'A' and resid 4878 through 4893 removed outlier: 4.401A pdb=" N VAL A4891 " --> pdb=" O MET A4887 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N ARG A4892 " --> pdb=" O TYR A4888 " (cutoff:3.500A) Processing helix chain 'A' and resid 4896 through 4902 removed outlier: 4.299A pdb=" N GLU A4900 " --> pdb=" O GLY A4896 " (cutoff:3.500A) removed outlier: 5.341A pdb=" N GLU A4902 " --> pdb=" O GLY A4898 " (cutoff:3.500A) Processing helix chain 'A' and resid 4909 through 4924 Processing helix chain 'A' and resid 4928 through 4957 Processing helix chain 'A' and resid 4964 through 4970 removed outlier: 3.785A pdb=" N PHE A4968 " --> pdb=" O GLY A4964 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N THR A4970 " --> pdb=" O ASP A4966 " (cutoff:3.500A) Processing helix chain 'A' and resid 4973 through 4981 Processing helix chain 'A' and resid 4984 through 4998 removed outlier: 3.555A pdb=" N TYR A4988 " --> pdb=" O ASN A4984 " (cutoff:3.500A) Processing helix chain 'A' and resid 5004 through 5017 Processing helix chain 'A' and resid 5027 through 5033 Processing helix chain 'A' and resid 904 through 909 removed outlier: 4.060A pdb=" N VAL A 908 " --> pdb=" O PRO A 905 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N ASN A 909 " --> pdb=" O CYS A 906 " (cutoff:3.500A) Processing helix chain 'A' and resid 3688 through 3693 removed outlier: 3.775A pdb=" N GLU A3691 " --> pdb=" O GLU A3688 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N GLU A3692 " --> pdb=" O GLU A3689 " (cutoff:3.500A) Processing helix chain 'A' and resid 4685 through 4690 Processing helix chain 'B' and resid 61 through 66 removed outlier: 4.457A pdb=" N CYS B 65 " --> pdb=" O ASP B 61 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N CYS B 66 " --> pdb=" O LEU B 62 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 61 through 66' Processing helix chain 'B' and resid 74 through 84 Processing helix chain 'B' and resid 250 through 256 removed outlier: 4.875A pdb=" N THR B 254 " --> pdb=" O GLY B 250 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N HIS B 255 " --> pdb=" O ALA B 251 " (cutoff:3.500A) removed outlier: 5.384A pdb=" N ALA B 256 " --> pdb=" O VAL B 252 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 250 through 256' Processing helix chain 'B' and resid 303 through 308 removed outlier: 3.664A pdb=" N ALA B 307 " --> pdb=" O ASP B 303 " (cutoff:3.500A) removed outlier: 5.894A pdb=" N HIS B 308 " --> pdb=" O ALA B 304 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 303 through 308' Processing helix chain 'B' and resid 365 through 370 removed outlier: 4.775A pdb=" N LEU B 369 " --> pdb=" O LYS B 365 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N GLY B 370 " --> pdb=" O ALA B 366 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 365 through 370' Processing helix chain 'B' and resid 394 through 422 removed outlier: 4.009A pdb=" N PHE B 421 " --> pdb=" O GLY B 417 " (cutoff:3.500A) Processing helix chain 'B' and resid 437 through 453 Processing helix chain 'B' and resid 460 through 482 Processing helix chain 'B' and resid 483 through 497 removed outlier: 4.977A pdb=" N TYR B 497 " --> pdb=" O ARG B 493 " (cutoff:3.500A) Processing helix chain 'B' and resid 499 through 507 removed outlier: 4.110A pdb=" N TYR B 506 " --> pdb=" O HIS B 502 " (cutoff:3.500A) Processing helix chain 'B' and resid 508 through 531 removed outlier: 4.708A pdb=" N SER B 514 " --> pdb=" O GLU B 510 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N TRP B 515 " --> pdb=" O ALA B 511 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N LYS B 516 " --> pdb=" O ALA B 512 " (cutoff:3.500A) removed outlier: 5.379A pdb=" N GLU B 517 " --> pdb=" O GLU B 513 " (cutoff:3.500A) Processing helix chain 'B' and resid 533 through 544 removed outlier: 3.715A pdb=" N LEU B 539 " --> pdb=" O ALA B 535 " (cutoff:3.500A) removed outlier: 4.416A pdb=" N PHE B 540 " --> pdb=" O ASN B 536 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N SER B 541 " --> pdb=" O CYS B 537 " (cutoff:3.500A) removed outlier: 4.807A pdb=" N THR B 542 " --> pdb=" O ALA B 538 " (cutoff:3.500A) removed outlier: 4.302A pdb=" N ASN B 543 " --> pdb=" O LEU B 539 " (cutoff:3.500A) Processing helix chain 'B' and resid 545 through 552 removed outlier: 3.912A pdb=" N LYS B 550 " --> pdb=" O TRP B 546 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N LEU B 551 " --> pdb=" O VAL B 547 " (cutoff:3.500A) removed outlier: 4.809A pdb=" N ASP B 552 " --> pdb=" O VAL B 548 " (cutoff:3.500A) Processing helix chain 'B' and resid 556 through 571 removed outlier: 3.668A pdb=" N GLU B 570 " --> pdb=" O CYS B 566 " (cutoff:3.500A) Processing helix chain 'B' and resid 572 through 578 removed outlier: 3.573A pdb=" N ILE B 577 " --> pdb=" O GLU B 573 " (cutoff:3.500A) Processing helix chain 'B' and resid 579 through 593 removed outlier: 3.752A pdb=" N LEU B 590 " --> pdb=" O ILE B 586 " (cutoff:3.500A) Processing helix chain 'B' and resid 596 through 609 removed outlier: 3.716A pdb=" N LEU B 600 " --> pdb=" O ASN B 596 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N CYS B 607 " --> pdb=" O LEU B 603 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N VAL B 608 " --> pdb=" O CYS B 604 " (cutoff:3.500A) removed outlier: 4.955A pdb=" N CYS B 609 " --> pdb=" O SER B 605 " (cutoff:3.500A) Processing helix chain 'B' and resid 614 through 629 Proline residue: B 627 - end of helix Processing helix chain 'B' and resid 810 through 815 removed outlier: 4.389A pdb=" N ALA B 814 " --> pdb=" O PRO B 810 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N VAL B 815 " --> pdb=" O CYS B 811 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 810 through 815' Processing helix chain 'B' and resid 847 through 853 removed outlier: 4.097A pdb=" N PHE B 851 " --> pdb=" O SER B 847 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N VAL B 852 " --> pdb=" O HIS B 848 " (cutoff:3.500A) Proline residue: B 853 - end of helix No H-bonds generated for 'chain 'B' and resid 847 through 853' Processing helix chain 'B' and resid 868 through 890 removed outlier: 3.903A pdb=" N GLU B 872 " --> pdb=" O GLU B 868 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N LYS B 873 " --> pdb=" O ARG B 869 " (cutoff:3.500A) Processing helix chain 'B' and resid 916 through 935 removed outlier: 4.374A pdb=" N ASN B 921 " --> pdb=" O GLU B 917 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N LEU B 922 " --> pdb=" O ARG B 918 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N GLN B 923 " --> pdb=" O ASN B 919 " (cutoff:3.500A) removed outlier: 4.832A pdb=" N MET B 924 " --> pdb=" O TYR B 920 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N LEU B 929 " --> pdb=" O SER B 925 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N LEU B 932 " --> pdb=" O THR B 928 " (cutoff:3.500A) Processing helix chain 'B' and resid 943 through 950 removed outlier: 4.604A pdb=" N GLU B 947 " --> pdb=" O ASP B 943 " (cutoff:3.500A) removed outlier: 4.246A pdb=" N LEU B 950 " --> pdb=" O ALA B 946 " (cutoff:3.500A) Processing helix chain 'B' and resid 978 through 1004 Processing helix chain 'B' and resid 1028 through 1050 Processing helix chain 'B' and resid 1217 through 1222 removed outlier: 7.064A pdb=" N GLU B1221 " --> pdb=" O CYS B1217 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N GLY B1222 " --> pdb=" O GLY B1218 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 1217 through 1222' Processing helix chain 'B' and resid 1423 through 1430 removed outlier: 3.500A pdb=" N ASN B1429 " --> pdb=" O GLU B1425 " (cutoff:3.500A) Processing helix chain 'B' and resid 1444 through 1449 removed outlier: 3.962A pdb=" N VAL B1448 " --> pdb=" O GLU B1444 " (cutoff:3.500A) removed outlier: 5.416A pdb=" N TRP B1449 " --> pdb=" O PRO B1445 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 1444 through 1449' Processing helix chain 'B' and resid 1496 through 1501 removed outlier: 4.391A pdb=" N PHE B1500 " --> pdb=" O TRP B1496 " (cutoff:3.500A) removed outlier: 4.341A pdb=" N VAL B1501 " --> pdb=" O GLY B1497 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 1496 through 1501' Processing helix chain 'B' and resid 1574 through 1580 removed outlier: 3.868A pdb=" N ALA B1578 " --> pdb=" O PRO B1574 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N PHE B1580 " --> pdb=" O SER B1576 " (cutoff:3.500A) Processing helix chain 'B' and resid 1649 through 1657 removed outlier: 4.403A pdb=" N LEU B1653 " --> pdb=" O ASP B1649 " (cutoff:3.500A) removed outlier: 4.852A pdb=" N SER B1654 " --> pdb=" O ILE B1650 " (cutoff:3.500A) removed outlier: 5.108A pdb=" N GLU B1655 " --> pdb=" O LEU B1651 " (cutoff:3.500A) removed outlier: 4.374A pdb=" N LEU B1657 " --> pdb=" O LEU B1653 " (cutoff:3.500A) Processing helix chain 'B' and resid 1658 through 1675 removed outlier: 3.533A pdb=" N CYS B1674 " --> pdb=" O TYR B1670 " (cutoff:3.500A) Processing helix chain 'B' and resid 1678 through 1689 removed outlier: 3.856A pdb=" N SER B1687 " --> pdb=" O HIS B1683 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N HIS B1688 " --> pdb=" O ALA B1684 " (cutoff:3.500A) Processing helix chain 'B' and resid 1690 through 1700 removed outlier: 3.656A pdb=" N GLU B1699 " --> pdb=" O LEU B1695 " (cutoff:3.500A) Processing helix chain 'B' and resid 1704 through 1719 Processing helix chain 'B' and resid 1720 through 1734 removed outlier: 3.524A pdb=" N MET B1730 " --> pdb=" O SER B1726 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N SER B1732 " --> pdb=" O ARG B1728 " (cutoff:3.500A) removed outlier: 4.938A pdb=" N GLU B1733 " --> pdb=" O SER B1729 " (cutoff:3.500A) removed outlier: 5.351A pdb=" N TYR B1734 " --> pdb=" O MET B1730 " (cutoff:3.500A) Processing helix chain 'B' and resid 1739 through 1745 removed outlier: 3.789A pdb=" N ILE B1745 " --> pdb=" O GLU B1741 " (cutoff:3.500A) Processing helix chain 'B' and resid 1803 through 1825 removed outlier: 3.527A pdb=" N HIS B1825 " --> pdb=" O ASP B1821 " (cutoff:3.500A) Processing helix chain 'B' and resid 1833 through 1852 Proline residue: B1840 - end of helix Processing helix chain 'B' and resid 1855 through 1867 Processing helix chain 'B' and resid 1925 through 1930 removed outlier: 3.662A pdb=" N MET B1929 " --> pdb=" O GLY B1925 " (cutoff:3.500A) removed outlier: 4.716A pdb=" N LYS B1930 " --> pdb=" O LEU B1926 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 1925 through 1930' Processing helix chain 'B' and resid 1934 through 1987 removed outlier: 3.516A pdb=" N ASP B1967 " --> pdb=" O GLU B1963 " (cutoff:3.500A) removed outlier: 4.377A pdb=" N ARG B1982 " --> pdb=" O ALA B1978 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N ALA B1983 " --> pdb=" O LEU B1979 " (cutoff:3.500A) removed outlier: 5.039A pdb=" N PHE B1984 " --> pdb=" O LEU B1980 " (cutoff:3.500A) removed outlier: 6.592A pdb=" N THR B1985 " --> pdb=" O MET B1981 " (cutoff:3.500A) removed outlier: 4.573A pdb=" N MET B1986 " --> pdb=" O ARG B1982 " (cutoff:3.500A) Processing helix chain 'B' and resid 1990 through 2001 removed outlier: 3.546A pdb=" N ARG B1994 " --> pdb=" O GLU B1990 " (cutoff:3.500A) removed outlier: 4.686A pdb=" N GLU B1997 " --> pdb=" O ARG B1993 " (cutoff:3.500A) removed outlier: 5.227A pdb=" N PHE B1998 " --> pdb=" O ARG B1994 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N SER B2000 " --> pdb=" O ARG B1996 " (cutoff:3.500A) Proline residue: B2001 - end of helix Processing helix chain 'B' and resid 2002 through 2012 removed outlier: 5.356A pdb=" N PHE B2012 " --> pdb=" O MET B2008 " (cutoff:3.500A) Processing helix chain 'B' and resid 2017 through 2022 removed outlier: 3.925A pdb=" N CYS B2021 " --> pdb=" O ASP B2017 " (cutoff:3.500A) Proline residue: B2022 - end of helix No H-bonds generated for 'chain 'B' and resid 2017 through 2022' Processing helix chain 'B' and resid 2024 through 2043 removed outlier: 3.547A pdb=" N ASP B2030 " --> pdb=" O ASP B2026 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N LEU B2031 " --> pdb=" O ILE B2027 " (cutoff:3.500A) Processing helix chain 'B' and resid 2093 through 2109 removed outlier: 3.516A pdb=" N ASP B2109 " --> pdb=" O TRP B2105 " (cutoff:3.500A) Processing helix chain 'B' and resid 2113 through 2130 removed outlier: 3.505A pdb=" N GLN B2127 " --> pdb=" O LEU B2123 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N GLY B2130 " --> pdb=" O ARG B2126 " (cutoff:3.500A) Processing helix chain 'B' and resid 2131 through 2142 Proline residue: B2139 - end of helix removed outlier: 5.296A pdb=" N TYR B2142 " --> pdb=" O LEU B2138 " (cutoff:3.500A) Processing helix chain 'B' and resid 2145 through 2169 removed outlier: 3.904A pdb=" N VAL B2149 " --> pdb=" O SER B2145 " (cutoff:3.500A) removed outlier: 5.394A pdb=" N GLU B2150 " --> pdb=" O PRO B2146 " (cutoff:3.500A) removed outlier: 5.733A pdb=" N ASP B2151 " --> pdb=" O SER B2147 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LEU B2165 " --> pdb=" O GLN B2161 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N LEU B2166 " --> pdb=" O ILE B2162 " (cutoff:3.500A) removed outlier: 4.731A pdb=" N ILE B2167 " --> pdb=" O ARG B2163 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N VAL B2168 " --> pdb=" O SER B2164 " (cutoff:3.500A) removed outlier: 5.609A pdb=" N GLN B2169 " --> pdb=" O LEU B2165 " (cutoff:3.500A) Processing helix chain 'B' and resid 2171 through 2189 removed outlier: 5.488A pdb=" N LYS B2189 " --> pdb=" O ILE B2185 " (cutoff:3.500A) Processing helix chain 'B' and resid 2190 through 2195 Proline residue: B2195 - end of helix Processing helix chain 'B' and resid 2196 through 2202 Processing helix chain 'B' and resid 2203 through 2219 removed outlier: 5.024A pdb=" N GLY B2218 " --> pdb=" O VAL B2214 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU B2219 " --> pdb=" O LEU B2215 " (cutoff:3.500A) Processing helix chain 'B' and resid 2225 through 2244 removed outlier: 4.426A pdb=" N SER B2243 " --> pdb=" O PHE B2239 " (cutoff:3.500A) removed outlier: 4.904A pdb=" N ARG B2244 " --> pdb=" O CYS B2240 " (cutoff:3.500A) Processing helix chain 'B' and resid 2245 through 2255 removed outlier: 4.179A pdb=" N HIS B2253 " --> pdb=" O SER B2249 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N LEU B2254 " --> pdb=" O MET B2250 " (cutoff:3.500A) removed outlier: 5.187A pdb=" N SER B2255 " --> pdb=" O PHE B2251 " (cutoff:3.500A) Processing helix chain 'B' and resid 2256 through 2265 removed outlier: 3.641A pdb=" N ASN B2260 " --> pdb=" O TYR B2256 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N GLY B2262 " --> pdb=" O LEU B2258 " (cutoff:3.500A) removed outlier: 5.936A pdb=" N ILE B2263 " --> pdb=" O GLU B2259 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLY B2264 " --> pdb=" O ASN B2260 " (cutoff:3.500A) removed outlier: 4.239A pdb=" N LEU B2265 " --> pdb=" O SER B2261 " (cutoff:3.500A) Processing helix chain 'B' and resid 2271 through 2281 removed outlier: 3.766A pdb=" N VAL B2280 " --> pdb=" O ALA B2276 " (cutoff:3.500A) Processing helix chain 'B' and resid 2283 through 2290 Processing helix chain 'B' and resid 2291 through 2308 removed outlier: 3.555A pdb=" N LEU B2295 " --> pdb=" O GLN B2291 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N LEU B2307 " --> pdb=" O ALA B2303 " (cutoff:3.500A) Processing helix chain 'B' and resid 2310 through 2317 removed outlier: 3.550A pdb=" N GLY B2317 " --> pdb=" O LEU B2313 " (cutoff:3.500A) Processing helix chain 'B' and resid 2324 through 2340 removed outlier: 3.597A pdb=" N ARG B2330 " --> pdb=" O CYS B2326 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N PHE B2334 " --> pdb=" O ARG B2330 " (cutoff:3.500A) Processing helix chain 'B' and resid 2346 through 2361 removed outlier: 3.612A pdb=" N VAL B2352 " --> pdb=" O GLU B2348 " (cutoff:3.500A) Proline residue: B2361 - end of helix Processing helix chain 'B' and resid 2375 through 2390 Proline residue: B2390 - end of helix Processing helix chain 'B' and resid 2417 through 2437 Processing helix chain 'B' and resid 2439 through 2446 Processing helix chain 'B' and resid 2447 through 2462 Proline residue: B2462 - end of helix Processing helix chain 'B' and resid 2463 through 2472 Processing helix chain 'B' and resid 2495 through 2509 removed outlier: 3.702A pdb=" N LYS B2499 " --> pdb=" O VAL B2495 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N MET B2502 " --> pdb=" O HIS B2498 " (cutoff:3.500A) Processing helix chain 'B' and resid 2514 through 2525 removed outlier: 3.753A pdb=" N VAL B2524 " --> pdb=" O HIS B2520 " (cutoff:3.500A) Processing helix chain 'B' and resid 2526 through 2538 removed outlier: 5.363A pdb=" N THR B2538 " --> pdb=" O ALA B2534 " (cutoff:3.500A) Processing helix chain 'B' and resid 2544 through 2566 removed outlier: 6.026A pdb=" N LEU B2559 " --> pdb=" O CYS B2555 " (cutoff:3.500A) Proline residue: B2560 - end of helix Processing helix chain 'B' and resid 2575 through 2592 removed outlier: 4.005A pdb=" N GLY B2592 " --> pdb=" O ARG B2588 " (cutoff:3.500A) Processing helix chain 'B' and resid 2596 through 2614 removed outlier: 3.528A pdb=" N VAL B2602 " --> pdb=" O ALA B2598 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N TYR B2613 " --> pdb=" O ALA B2609 " (cutoff:3.500A) Processing helix chain 'B' and resid 2615 through 2630 removed outlier: 3.611A pdb=" N LEU B2619 " --> pdb=" O ARG B2615 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N GLN B2620 " --> pdb=" O PRO B2616 " (cutoff:3.500A) removed outlier: 5.654A pdb=" N HIS B2621 " --> pdb=" O SER B2617 " (cutoff:3.500A) removed outlier: 5.370A pdb=" N LEU B2622 " --> pdb=" O MET B2618 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N PHE B2628 " --> pdb=" O ARG B2624 " (cutoff:3.500A) Processing helix chain 'B' and resid 2637 through 2652 Processing helix chain 'B' and resid 2668 through 2689 removed outlier: 6.425A pdb=" N LEU B2672 " --> pdb=" O SER B2668 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N HIS B2673 " --> pdb=" O GLU B2669 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N HIS B2688 " --> pdb=" O ASP B2684 " (cutoff:3.500A) Processing helix chain 'B' and resid 2693 through 2711 removed outlier: 3.655A pdb=" N MET B2698 " --> pdb=" O GLU B2694 " (cutoff:3.500A) Proline residue: B2701 - end of helix Proline residue: B2711 - end of helix Processing helix chain 'B' and resid 2741 through 2746 removed outlier: 5.588A pdb=" N VAL B2745 " --> pdb=" O GLU B2741 " (cutoff:3.500A) removed outlier: 4.993A pdb=" N ILE B2746 " --> pdb=" O THR B2742 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 2741 through 2746' Processing helix chain 'B' and resid 2751 through 2774 removed outlier: 3.944A pdb=" N LYS B2757 " --> pdb=" O SER B2753 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N HIS B2763 " --> pdb=" O ALA B2759 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N PHE B2768 " --> pdb=" O GLU B2764 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ILE B2771 " --> pdb=" O ALA B2767 " (cutoff:3.500A) Processing helix chain 'B' and resid 2798 through 2820 removed outlier: 4.004A pdb=" N LYS B2802 " --> pdb=" O SER B2798 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ILE B2804 " --> pdb=" O LYS B2800 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ARG B2806 " --> pdb=" O LYS B2802 " (cutoff:3.500A) removed outlier: 5.772A pdb=" N TRP B2807 " --> pdb=" O GLU B2803 " (cutoff:3.500A) Proline residue: B2808 - end of helix removed outlier: 3.708A pdb=" N TRP B2819 " --> pdb=" O ALA B2815 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N GLU B2820 " --> pdb=" O MET B2816 " (cutoff:3.500A) Processing helix chain 'B' and resid 2869 through 2895 removed outlier: 3.632A pdb=" N MET B2874 " --> pdb=" O GLU B2870 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N GLU B2893 " --> pdb=" O LYS B2889 " (cutoff:3.500A) Processing helix chain 'B' and resid 2907 through 2912 removed outlier: 5.807A pdb=" N THR B2912 " --> pdb=" O TYR B2908 " (cutoff:3.500A) Processing helix chain 'B' and resid 2913 through 2934 removed outlier: 5.097A pdb=" N ARG B2918 " --> pdb=" O LYS B2914 " (cutoff:3.500A) removed outlier: 5.357A pdb=" N ASP B2919 " --> pdb=" O GLU B2915 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N ASN B2933 " --> pdb=" O PHE B2929 " (cutoff:3.500A) Processing helix chain 'B' and resid 2949 through 2983 removed outlier: 3.553A pdb=" N ARG B2954 " --> pdb=" O SER B2950 " (cutoff:3.500A) removed outlier: 6.117A pdb=" N PHE B2955 " --> pdb=" O ILE B2951 " (cutoff:3.500A) removed outlier: 7.422A pdb=" N ALA B2956 " --> pdb=" O GLU B2952 " (cutoff:3.500A) removed outlier: 6.452A pdb=" N PHE B2957 " --> pdb=" O LYS B2953 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ILE B2969 " --> pdb=" O ARG B2965 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ALA B2975 " --> pdb=" O GLN B2971 " (cutoff:3.500A) Processing helix chain 'B' and resid 2991 through 3014 removed outlier: 4.335A pdb=" N LEU B3003 " --> pdb=" O ALA B2999 " (cutoff:3.500A) Proline residue: B3004 - end of helix removed outlier: 3.621A pdb=" N THR B3011 " --> pdb=" O ASN B3007 " (cutoff:3.500A) Processing helix chain 'B' and resid 3032 through 3051 Processing helix chain 'B' and resid 3053 through 3058 removed outlier: 3.625A pdb=" N PHE B3057 " --> pdb=" O ARG B3053 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N GLY B3058 " --> pdb=" O VAL B3054 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 3053 through 3058' Processing helix chain 'B' and resid 3060 through 3075 Processing helix chain 'B' and resid 3076 through 3083 Processing helix chain 'B' and resid 3085 through 3112 removed outlier: 4.029A pdb=" N LEU B3112 " --> pdb=" O GLU B3108 " (cutoff:3.500A) Processing helix chain 'B' and resid 3123 through 3151 removed outlier: 3.738A pdb=" N GLN B3127 " --> pdb=" O LYS B3123 " (cutoff:3.500A) removed outlier: 5.530A pdb=" N LEU B3137 " --> pdb=" O THR B3133 " (cutoff:3.500A) Proline residue: B3138 - end of helix Processing helix chain 'B' and resid 3159 through 3179 removed outlier: 4.111A pdb=" N VAL B3163 " --> pdb=" O ASP B3159 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N TYR B3173 " --> pdb=" O LEU B3169 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N LEU B3175 " --> pdb=" O SER B3171 " (cutoff:3.500A) removed outlier: 5.267A pdb=" N GLY B3176 " --> pdb=" O ILE B3172 " (cutoff:3.500A) removed outlier: 5.516A pdb=" N THR B3177 " --> pdb=" O TYR B3173 " (cutoff:3.500A) removed outlier: 4.972A pdb=" N THR B3178 " --> pdb=" O SER B3174 " (cutoff:3.500A) removed outlier: 5.406A pdb=" N LYS B3179 " --> pdb=" O LEU B3175 " (cutoff:3.500A) Processing helix chain 'B' and resid 3180 through 3201 removed outlier: 3.544A pdb=" N GLU B3184 " --> pdb=" O ASN B3180 " (cutoff:3.500A) Proline residue: B3188 - end of helix Processing helix chain 'B' and resid 3207 through 3215 removed outlier: 3.924A pdb=" N ASN B3211 " --> pdb=" O GLU B3207 " (cutoff:3.500A) removed outlier: 5.076A pdb=" N GLU B3212 " --> pdb=" O PRO B3208 " (cutoff:3.500A) removed outlier: 6.594A pdb=" N TYR B3213 " --> pdb=" O GLN B3209 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N ASN B3214 " --> pdb=" O LEU B3210 " (cutoff:3.500A) removed outlier: 5.592A pdb=" N ALA B3215 " --> pdb=" O ASN B3211 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 3207 through 3215' Processing helix chain 'B' and resid 3217 through 3222 Processing helix chain 'B' and resid 3223 through 3231 removed outlier: 4.055A pdb=" N ARG B3227 " --> pdb=" O SER B3223 " (cutoff:3.500A) removed outlier: 4.871A pdb=" N ALA B3228 " --> pdb=" O PRO B3224 " (cutoff:3.500A) removed outlier: 4.650A pdb=" N ILE B3229 " --> pdb=" O ARG B3225 " (cutoff:3.500A) removed outlier: 6.508A pdb=" N LEU B3230 " --> pdb=" O GLU B3226 " (cutoff:3.500A) removed outlier: 4.964A pdb=" N GLY B3231 " --> pdb=" O ARG B3227 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 3223 through 3231' Processing helix chain 'B' and resid 3235 through 3241 removed outlier: 3.725A pdb=" N MET B3239 " --> pdb=" O SER B3235 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N CYS B3240 " --> pdb=" O VAL B3236 " (cutoff:3.500A) Proline residue: B3241 - end of helix No H-bonds generated for 'chain 'B' and resid 3235 through 3241' Processing helix chain 'B' and resid 3245 through 3260 Processing helix chain 'B' and resid 3262 through 3267 removed outlier: 3.716A pdb=" N MET B3266 " --> pdb=" O ARG B3262 " (cutoff:3.500A) Proline residue: B3267 - end of helix No H-bonds generated for 'chain 'B' and resid 3262 through 3267' Processing helix chain 'B' and resid 3268 through 3288 removed outlier: 4.395A pdb=" N LEU B3274 " --> pdb=" O ILE B3270 " (cutoff:3.500A) Proline residue: B3275 - end of helix Proline residue: B3282 - end of helix removed outlier: 3.899A pdb=" N GLU B3286 " --> pdb=" O PRO B3282 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N ARG B3287 " --> pdb=" O ARG B3283 " (cutoff:3.500A) Processing helix chain 'B' and resid 3308 through 3327 removed outlier: 3.685A pdb=" N LEU B3312 " --> pdb=" O THR B3308 " (cutoff:3.500A) Processing helix chain 'B' and resid 3333 through 3350 removed outlier: 4.302A pdb=" N ARG B3337 " --> pdb=" O THR B3333 " (cutoff:3.500A) Proline residue: B3344 - end of helix removed outlier: 4.308A pdb=" N SER B3347 " --> pdb=" O GLN B3343 " (cutoff:3.500A) removed outlier: 5.281A pdb=" N ARG B3348 " --> pdb=" O PRO B3344 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N ALA B3349 " --> pdb=" O ILE B3345 " (cutoff:3.500A) removed outlier: 6.004A pdb=" N ARG B3350 " --> pdb=" O VAL B3346 " (cutoff:3.500A) Processing helix chain 'B' and resid 3351 through 3383 removed outlier: 4.360A pdb=" N HIS B3355 " --> pdb=" O PRO B3351 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N PHE B3358 " --> pdb=" O LEU B3354 " (cutoff:3.500A) removed outlier: 4.676A pdb=" N ILE B3359 " --> pdb=" O HIS B3355 " (cutoff:3.500A) Proline residue: B3360 - end of helix removed outlier: 3.832A pdb=" N GLU B3382 " --> pdb=" O GLN B3378 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ALA B3383 " --> pdb=" O LEU B3379 " (cutoff:3.500A) Processing helix chain 'B' and resid 3385 through 3420 removed outlier: 4.679A pdb=" N GLU B3389 " --> pdb=" O ALA B3385 " (cutoff:3.500A) removed outlier: 4.272A pdb=" N GLY B3390 " --> pdb=" O GLU B3386 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N LEU B3392 " --> pdb=" O GLU B3388 " (cutoff:3.500A) removed outlier: 6.532A pdb=" N LEU B3393 " --> pdb=" O GLU B3389 " (cutoff:3.500A) Proline residue: B3410 - end of helix Processing helix chain 'B' and resid 3421 through 3427 Proline residue: B3427 - end of helix Processing helix chain 'B' and resid 3428 through 3448 Processing helix chain 'B' and resid 3449 through 3463 Processing helix chain 'B' and resid 3465 through 3478 removed outlier: 6.444A pdb=" N PHE B3469 " --> pdb=" O ASN B3465 " (cutoff:3.500A) removed outlier: 4.781A pdb=" N LEU B3470 " --> pdb=" O ASN B3466 " (cutoff:3.500A) removed outlier: 6.016A pdb=" N ASP B3473 " --> pdb=" O PHE B3469 " (cutoff:3.500A) removed outlier: 5.438A pdb=" N SER B3474 " --> pdb=" O LEU B3470 " (cutoff:3.500A) Processing helix chain 'B' and resid 3508 through 3526 removed outlier: 3.785A pdb=" N LEU B3514 " --> pdb=" O ILE B3510 " (cutoff:3.500A) Proline residue: B3519 - end of helix removed outlier: 3.533A pdb=" N MET B3524 " --> pdb=" O ILE B3520 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N CYS B3525 " --> pdb=" O GLY B3521 " (cutoff:3.500A) removed outlier: 5.326A pdb=" N ALA B3526 " --> pdb=" O LEU B3522 " (cutoff:3.500A) Processing helix chain 'B' and resid 3527 through 3543 removed outlier: 5.187A pdb=" N ASP B3531 " --> pdb=" O PRO B3527 " (cutoff:3.500A) removed outlier: 4.865A pdb=" N LEU B3532 " --> pdb=" O THR B3528 " (cutoff:3.500A) Processing helix chain 'B' and resid 3545 through 3557 Processing helix chain 'B' and resid 3562 through 3567 removed outlier: 3.596A pdb=" N SER B3566 " --> pdb=" O LYS B3562 " (cutoff:3.500A) Proline residue: B3567 - end of helix No H-bonds generated for 'chain 'B' and resid 3562 through 3567' Processing helix chain 'B' and resid 3568 through 3579 removed outlier: 4.132A pdb=" N LEU B3579 " --> pdb=" O LEU B3575 " (cutoff:3.500A) Processing helix chain 'B' and resid 3583 through 3588 removed outlier: 4.308A pdb=" N ASP B3587 " --> pdb=" O GLU B3583 " (cutoff:3.500A) removed outlier: 5.264A pdb=" N ASP B3588 " --> pdb=" O GLU B3584 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 3583 through 3588' Processing helix chain 'B' and resid 3589 through 3612 Proline residue: B3612 - end of helix Processing helix chain 'B' and resid 3614 through 3619 removed outlier: 4.259A pdb=" N ALA B3618 " --> pdb=" O LYS B3614 " (cutoff:3.500A) removed outlier: 6.749A pdb=" N VAL B3619 " --> pdb=" O SER B3615 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 3614 through 3619' Processing helix chain 'B' and resid 3628 through 3638 removed outlier: 3.598A pdb=" N PHE B3636 " --> pdb=" O VAL B3632 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ARG B3637 " --> pdb=" O VAL B3633 " (cutoff:3.500A) Processing helix chain 'B' and resid 3640 through 3645 removed outlier: 3.855A pdb=" N LEU B3644 " --> pdb=" O PRO B3640 " (cutoff:3.500A) Proline residue: B3645 - end of helix No H-bonds generated for 'chain 'B' and resid 3640 through 3645' Processing helix chain 'B' and resid 3646 through 3661 Processing helix chain 'B' and resid 3669 through 3679 removed outlier: 3.799A pdb=" N LYS B3679 " --> pdb=" O ASP B3675 " (cutoff:3.500A) Processing helix chain 'B' and resid 3696 through 3711 Processing helix chain 'B' and resid 3719 through 3735 removed outlier: 3.725A pdb=" N CYS B3733 " --> pdb=" O MET B3729 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N HIS B3734 " --> pdb=" O ALA B3730 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N LEU B3735 " --> pdb=" O LYS B3731 " (cutoff:3.500A) Processing helix chain 'B' and resid 3752 through 3772 removed outlier: 4.039A pdb=" N LEU B3770 " --> pdb=" O GLN B3766 " (cutoff:3.500A) Processing helix chain 'B' and resid 3774 through 3787 removed outlier: 3.531A pdb=" N LEU B3780 " --> pdb=" O ALA B3776 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N LYS B3787 " --> pdb=" O ILE B3783 " (cutoff:3.500A) Processing helix chain 'B' and resid 3791 through 3806 Processing helix chain 'B' and resid 3809 through 3824 Processing helix chain 'B' and resid 3826 through 3839 Processing helix chain 'B' and resid 3843 through 3857 removed outlier: 4.068A pdb=" N GLY B3857 " --> pdb=" O ALA B3853 " (cutoff:3.500A) Processing helix chain 'B' and resid 3877 through 3893 removed outlier: 3.649A pdb=" N CYS B3892 " --> pdb=" O LEU B3888 " (cutoff:3.500A) Processing helix chain 'B' and resid 3896 through 3905 removed outlier: 3.618A pdb=" N ARG B3904 " --> pdb=" O GLN B3900 " (cutoff:3.500A) Processing helix chain 'B' and resid 3914 through 3939 removed outlier: 4.180A pdb=" N GLY B3939 " --> pdb=" O TRP B3935 " (cutoff:3.500A) Processing helix chain 'B' and resid 3944 through 3970 Processing helix chain 'B' and resid 3973 through 3983 Processing helix chain 'B' and resid 3984 through 4007 removed outlier: 3.895A pdb=" N GLN B4005 " --> pdb=" O MET B4001 " (cutoff:3.500A) removed outlier: 4.569A pdb=" N ASP B4006 " --> pdb=" O LYS B4002 " (cutoff:3.500A) removed outlier: 5.213A pdb=" N SER B4007 " --> pdb=" O LEU B4003 " (cutoff:3.500A) Processing helix chain 'B' and resid 4008 through 4032 removed outlier: 5.958A pdb=" N LEU B4012 " --> pdb=" O SER B4008 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N GLU B4032 " --> pdb=" O LEU B4028 " (cutoff:3.500A) Processing helix chain 'B' and resid 4038 through 4052 Processing helix chain 'B' and resid 4053 through 4072 removed outlier: 3.526A pdb=" N MET B4064 " --> pdb=" O LYS B4060 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N PHE B4065 " --> pdb=" O PHE B4061 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ASP B4070 " --> pdb=" O LEU B4066 " (cutoff:3.500A) Processing helix chain 'B' and resid 4074 through 4082 removed outlier: 3.819A pdb=" N TYR B4080 " --> pdb=" O ALA B4076 " (cutoff:3.500A) removed outlier: 5.274A pdb=" N THR B4082 " --> pdb=" O GLN B4078 " (cutoff:3.500A) Processing helix chain 'B' and resid 4089 through 4101 removed outlier: 3.507A pdb=" N ASP B4098 " --> pdb=" O GLN B4094 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N SER B4099 " --> pdb=" O LYS B4095 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N GLN B4100 " --> pdb=" O ALA B4096 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LYS B4101 " --> pdb=" O MET B4097 " (cutoff:3.500A) Processing helix chain 'B' and resid 4104 through 4116 removed outlier: 5.254A pdb=" N GLU B4116 " --> pdb=" O LEU B4112 " (cutoff:3.500A) Processing helix chain 'B' and resid 4124 through 4137 removed outlier: 3.587A pdb=" N ASN B4130 " --> pdb=" O GLU B4126 " (cutoff:3.500A) removed outlier: 4.749A pdb=" N PHE B4132 " --> pdb=" O PHE B4128 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N GLN B4133 " --> pdb=" O ALA B4129 " (cutoff:3.500A) removed outlier: 4.597A pdb=" N GLU B4134 " --> pdb=" O ASN B4130 " (cutoff:3.500A) Proline residue: B4135 - end of helix Processing helix chain 'B' and resid 4138 through 4155 Proline residue: B4155 - end of helix Processing helix chain 'B' and resid 4157 through 4168 removed outlier: 3.999A pdb=" N ARG B4161 " --> pdb=" O ASP B4157 " (cutoff:3.500A) removed outlier: 4.279A pdb=" N ASN B4162 " --> pdb=" O PRO B4158 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N PHE B4163 " --> pdb=" O ARG B4159 " (cutoff:3.500A) Processing helix chain 'B' and resid 4169 through 4175 Processing helix chain 'B' and resid 4198 through 4207 removed outlier: 3.557A pdb=" N MET B4207 " --> pdb=" O ALA B4203 " (cutoff:3.500A) Processing helix chain 'B' and resid 4208 through 4224 Processing helix chain 'B' and resid 4229 through 4252 Processing helix chain 'B' and resid 4540 through 4559 Processing helix chain 'B' and resid 4560 through 4580 removed outlier: 4.322A pdb=" N PHE B4579 " --> pdb=" O PHE B4575 " (cutoff:3.500A) removed outlier: 4.164A pdb=" N TYR B4580 " --> pdb=" O ILE B4576 " (cutoff:3.500A) Processing helix chain 'B' and resid 4640 through 4683 removed outlier: 3.503A pdb=" N TRP B4644 " --> pdb=" O GLU B4640 " (cutoff:3.500A) removed outlier: 4.375A pdb=" N VAL B4666 " --> pdb=" O ASN B4662 " (cutoff:3.500A) Proline residue: B4667 - end of helix Processing helix chain 'B' and resid 4696 through 4709 removed outlier: 3.903A pdb=" N ARG B4703 " --> pdb=" O GLY B4699 " (cutoff:3.500A) removed outlier: 4.924A pdb=" N LEU B4704 " --> pdb=" O GLN B4700 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N VAL B4705 " --> pdb=" O TRP B4701 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N LEU B4706 " --> pdb=" O ASP B4702 " (cutoff:3.500A) removed outlier: 4.796A pdb=" N ASN B4707 " --> pdb=" O ARG B4703 " (cutoff:3.500A) removed outlier: 4.562A pdb=" N THR B4708 " --> pdb=" O LEU B4704 " (cutoff:3.500A) Proline residue: B4709 - end of helix Processing helix chain 'B' and resid 4719 through 4729 Processing helix chain 'B' and resid 4733 through 4742 Processing helix chain 'B' and resid 4744 through 4754 removed outlier: 4.351A pdb=" N GLU B4749 " --> pdb=" O LEU B4745 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N ILE B4750 " --> pdb=" O ALA B4746 " (cutoff:3.500A) Processing helix chain 'B' and resid 4763 through 4771 removed outlier: 4.077A pdb=" N MET B4769 " --> pdb=" O LEU B4765 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N SER B4770 " --> pdb=" O THR B4766 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N ILE B4771 " --> pdb=" O TRP B4767 " (cutoff:3.500A) Processing helix chain 'B' and resid 4772 through 4787 removed outlier: 5.674A pdb=" N ASN B4787 " --> pdb=" O ILE B4783 " (cutoff:3.500A) Processing helix chain 'B' and resid 4788 through 4805 removed outlier: 3.556A pdb=" N HIS B4803 " --> pdb=" O SER B4799 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N TYR B4804 " --> pdb=" O LEU B4800 " (cutoff:3.500A) Processing helix chain 'B' and resid 4806 through 4820 removed outlier: 4.499A pdb=" N ALA B4810 " --> pdb=" O ASN B4806 " (cutoff:3.500A) removed outlier: 4.661A pdb=" N ALA B4811 " --> pdb=" O PHE B4807 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N HIS B4812 " --> pdb=" O PHE B4808 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N LEU B4813 " --> pdb=" O PHE B4809 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N LEU B4814 " --> pdb=" O ALA B4810 " (cutoff:3.500A) removed outlier: 4.419A pdb=" N ASP B4815 " --> pdb=" O ALA B4811 " (cutoff:3.500A) removed outlier: 4.781A pdb=" N ILE B4816 " --> pdb=" O HIS B4812 " (cutoff:3.500A) removed outlier: 5.228A pdb=" N ALA B4817 " --> pdb=" O LEU B4813 " (cutoff:3.500A) removed outlier: 4.741A pdb=" N MET B4818 " --> pdb=" O LEU B4814 " (cutoff:3.500A) Processing helix chain 'B' and resid 4821 through 4832 removed outlier: 3.811A pdb=" N VAL B4830 " --> pdb=" O ILE B4826 " (cutoff:3.500A) Processing helix chain 'B' and resid 4833 through 4858 Processing helix chain 'B' and resid 4859 through 4864 removed outlier: 4.451A pdb=" N TYR B4863 " --> pdb=" O PHE B4859 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ASN B4864 " --> pdb=" O ARG B4860 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 4859 through 4864' Processing helix chain 'B' and resid 4878 through 4893 removed outlier: 4.401A pdb=" N VAL B4891 " --> pdb=" O MET B4887 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N ARG B4892 " --> pdb=" O TYR B4888 " (cutoff:3.500A) Processing helix chain 'B' and resid 4896 through 4902 removed outlier: 4.300A pdb=" N GLU B4900 " --> pdb=" O GLY B4896 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N GLU B4902 " --> pdb=" O GLY B4898 " (cutoff:3.500A) Processing helix chain 'B' and resid 4909 through 4924 Processing helix chain 'B' and resid 4928 through 4957 Processing helix chain 'B' and resid 4964 through 4970 removed outlier: 3.784A pdb=" N PHE B4968 " --> pdb=" O GLY B4964 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N THR B4970 " --> pdb=" O ASP B4966 " (cutoff:3.500A) Processing helix chain 'B' and resid 4973 through 4981 Processing helix chain 'B' and resid 4984 through 4998 removed outlier: 3.555A pdb=" N TYR B4988 " --> pdb=" O ASN B4984 " (cutoff:3.500A) Processing helix chain 'B' and resid 5004 through 5017 Processing helix chain 'B' and resid 5027 through 5033 Processing helix chain 'B' and resid 904 through 909 removed outlier: 4.060A pdb=" N VAL B 908 " --> pdb=" O PRO B 905 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N ASN B 909 " --> pdb=" O CYS B 906 " (cutoff:3.500A) Processing helix chain 'B' and resid 3688 through 3693 removed outlier: 3.776A pdb=" N GLU B3691 " --> pdb=" O GLU B3688 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N GLU B3692 " --> pdb=" O GLU B3689 " (cutoff:3.500A) Processing helix chain 'B' and resid 4685 through 4690 Processing helix chain 'G' and resid 61 through 66 removed outlier: 4.457A pdb=" N CYS G 65 " --> pdb=" O ASP G 61 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N CYS G 66 " --> pdb=" O LEU G 62 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 61 through 66' Processing helix chain 'G' and resid 74 through 84 Processing helix chain 'G' and resid 250 through 256 removed outlier: 4.877A pdb=" N THR G 254 " --> pdb=" O GLY G 250 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N HIS G 255 " --> pdb=" O ALA G 251 " (cutoff:3.500A) removed outlier: 5.385A pdb=" N ALA G 256 " --> pdb=" O VAL G 252 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 250 through 256' Processing helix chain 'G' and resid 303 through 308 removed outlier: 3.665A pdb=" N ALA G 307 " --> pdb=" O ASP G 303 " (cutoff:3.500A) removed outlier: 5.894A pdb=" N HIS G 308 " --> pdb=" O ALA G 304 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 303 through 308' Processing helix chain 'G' and resid 365 through 370 removed outlier: 4.774A pdb=" N LEU G 369 " --> pdb=" O LYS G 365 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N GLY G 370 " --> pdb=" O ALA G 366 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 365 through 370' Processing helix chain 'G' and resid 394 through 422 removed outlier: 4.009A pdb=" N PHE G 421 " --> pdb=" O GLY G 417 " (cutoff:3.500A) Processing helix chain 'G' and resid 437 through 453 Processing helix chain 'G' and resid 460 through 482 Processing helix chain 'G' and resid 483 through 497 removed outlier: 4.977A pdb=" N TYR G 497 " --> pdb=" O ARG G 493 " (cutoff:3.500A) Processing helix chain 'G' and resid 499 through 507 removed outlier: 4.109A pdb=" N TYR G 506 " --> pdb=" O HIS G 502 " (cutoff:3.500A) Processing helix chain 'G' and resid 508 through 531 removed outlier: 4.708A pdb=" N SER G 514 " --> pdb=" O GLU G 510 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N TRP G 515 " --> pdb=" O ALA G 511 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N LYS G 516 " --> pdb=" O ALA G 512 " (cutoff:3.500A) removed outlier: 5.379A pdb=" N GLU G 517 " --> pdb=" O GLU G 513 " (cutoff:3.500A) Processing helix chain 'G' and resid 533 through 544 removed outlier: 3.715A pdb=" N LEU G 539 " --> pdb=" O ALA G 535 " (cutoff:3.500A) removed outlier: 4.415A pdb=" N PHE G 540 " --> pdb=" O ASN G 536 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N SER G 541 " --> pdb=" O CYS G 537 " (cutoff:3.500A) removed outlier: 4.806A pdb=" N THR G 542 " --> pdb=" O ALA G 538 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N ASN G 543 " --> pdb=" O LEU G 539 " (cutoff:3.500A) Processing helix chain 'G' and resid 545 through 552 removed outlier: 3.912A pdb=" N LYS G 550 " --> pdb=" O TRP G 546 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N LEU G 551 " --> pdb=" O VAL G 547 " (cutoff:3.500A) removed outlier: 4.808A pdb=" N ASP G 552 " --> pdb=" O VAL G 548 " (cutoff:3.500A) Processing helix chain 'G' and resid 556 through 571 removed outlier: 3.669A pdb=" N GLU G 570 " --> pdb=" O CYS G 566 " (cutoff:3.500A) Processing helix chain 'G' and resid 572 through 578 removed outlier: 3.573A pdb=" N ILE G 577 " --> pdb=" O GLU G 573 " (cutoff:3.500A) Processing helix chain 'G' and resid 579 through 593 removed outlier: 3.752A pdb=" N LEU G 590 " --> pdb=" O ILE G 586 " (cutoff:3.500A) Processing helix chain 'G' and resid 596 through 609 removed outlier: 3.715A pdb=" N LEU G 600 " --> pdb=" O ASN G 596 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N CYS G 607 " --> pdb=" O LEU G 603 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N VAL G 608 " --> pdb=" O CYS G 604 " (cutoff:3.500A) removed outlier: 4.954A pdb=" N CYS G 609 " --> pdb=" O SER G 605 " (cutoff:3.500A) Processing helix chain 'G' and resid 614 through 629 Proline residue: G 627 - end of helix Processing helix chain 'G' and resid 810 through 815 removed outlier: 4.390A pdb=" N ALA G 814 " --> pdb=" O PRO G 810 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N VAL G 815 " --> pdb=" O CYS G 811 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 810 through 815' Processing helix chain 'G' and resid 847 through 853 removed outlier: 4.097A pdb=" N PHE G 851 " --> pdb=" O SER G 847 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N VAL G 852 " --> pdb=" O HIS G 848 " (cutoff:3.500A) Proline residue: G 853 - end of helix No H-bonds generated for 'chain 'G' and resid 847 through 853' Processing helix chain 'G' and resid 868 through 890 removed outlier: 3.902A pdb=" N GLU G 872 " --> pdb=" O GLU G 868 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N LYS G 873 " --> pdb=" O ARG G 869 " (cutoff:3.500A) Processing helix chain 'G' and resid 916 through 935 removed outlier: 4.374A pdb=" N ASN G 921 " --> pdb=" O GLU G 917 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N LEU G 922 " --> pdb=" O ARG G 918 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N GLN G 923 " --> pdb=" O ASN G 919 " (cutoff:3.500A) removed outlier: 4.831A pdb=" N MET G 924 " --> pdb=" O TYR G 920 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N LEU G 929 " --> pdb=" O SER G 925 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N LEU G 932 " --> pdb=" O THR G 928 " (cutoff:3.500A) Processing helix chain 'G' and resid 943 through 950 removed outlier: 4.604A pdb=" N GLU G 947 " --> pdb=" O ASP G 943 " (cutoff:3.500A) removed outlier: 4.246A pdb=" N LEU G 950 " --> pdb=" O ALA G 946 " (cutoff:3.500A) Processing helix chain 'G' and resid 978 through 1004 Processing helix chain 'G' and resid 1028 through 1050 Processing helix chain 'G' and resid 1217 through 1222 removed outlier: 7.064A pdb=" N GLU G1221 " --> pdb=" O CYS G1217 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N GLY G1222 " --> pdb=" O GLY G1218 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 1217 through 1222' Processing helix chain 'G' and resid 1423 through 1430 Processing helix chain 'G' and resid 1444 through 1449 removed outlier: 3.963A pdb=" N VAL G1448 " --> pdb=" O GLU G1444 " (cutoff:3.500A) removed outlier: 5.416A pdb=" N TRP G1449 " --> pdb=" O PRO G1445 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 1444 through 1449' Processing helix chain 'G' and resid 1496 through 1501 removed outlier: 4.392A pdb=" N PHE G1500 " --> pdb=" O TRP G1496 " (cutoff:3.500A) removed outlier: 4.341A pdb=" N VAL G1501 " --> pdb=" O GLY G1497 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 1496 through 1501' Processing helix chain 'G' and resid 1574 through 1580 removed outlier: 3.869A pdb=" N ALA G1578 " --> pdb=" O PRO G1574 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N PHE G1580 " --> pdb=" O SER G1576 " (cutoff:3.500A) Processing helix chain 'G' and resid 1649 through 1657 removed outlier: 4.402A pdb=" N LEU G1653 " --> pdb=" O ASP G1649 " (cutoff:3.500A) removed outlier: 4.853A pdb=" N SER G1654 " --> pdb=" O ILE G1650 " (cutoff:3.500A) removed outlier: 5.110A pdb=" N GLU G1655 " --> pdb=" O LEU G1651 " (cutoff:3.500A) removed outlier: 4.374A pdb=" N LEU G1657 " --> pdb=" O LEU G1653 " (cutoff:3.500A) Processing helix chain 'G' and resid 1658 through 1675 removed outlier: 3.533A pdb=" N CYS G1674 " --> pdb=" O TYR G1670 " (cutoff:3.500A) Processing helix chain 'G' and resid 1678 through 1689 removed outlier: 3.855A pdb=" N SER G1687 " --> pdb=" O HIS G1683 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N HIS G1688 " --> pdb=" O ALA G1684 " (cutoff:3.500A) Processing helix chain 'G' and resid 1690 through 1700 removed outlier: 3.656A pdb=" N GLU G1699 " --> pdb=" O LEU G1695 " (cutoff:3.500A) Processing helix chain 'G' and resid 1704 through 1719 Processing helix chain 'G' and resid 1720 through 1734 removed outlier: 3.524A pdb=" N MET G1730 " --> pdb=" O SER G1726 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N SER G1732 " --> pdb=" O ARG G1728 " (cutoff:3.500A) removed outlier: 4.938A pdb=" N GLU G1733 " --> pdb=" O SER G1729 " (cutoff:3.500A) removed outlier: 5.351A pdb=" N TYR G1734 " --> pdb=" O MET G1730 " (cutoff:3.500A) Processing helix chain 'G' and resid 1739 through 1745 removed outlier: 3.790A pdb=" N ILE G1745 " --> pdb=" O GLU G1741 " (cutoff:3.500A) Processing helix chain 'G' and resid 1803 through 1825 removed outlier: 3.527A pdb=" N HIS G1825 " --> pdb=" O ASP G1821 " (cutoff:3.500A) Processing helix chain 'G' and resid 1833 through 1852 Proline residue: G1840 - end of helix Processing helix chain 'G' and resid 1855 through 1867 Processing helix chain 'G' and resid 1925 through 1930 removed outlier: 3.662A pdb=" N MET G1929 " --> pdb=" O GLY G1925 " (cutoff:3.500A) removed outlier: 4.717A pdb=" N LYS G1930 " --> pdb=" O LEU G1926 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 1925 through 1930' Processing helix chain 'G' and resid 1934 through 1987 removed outlier: 3.517A pdb=" N ASP G1967 " --> pdb=" O GLU G1963 " (cutoff:3.500A) removed outlier: 4.376A pdb=" N ARG G1982 " --> pdb=" O ALA G1978 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N ALA G1983 " --> pdb=" O LEU G1979 " (cutoff:3.500A) removed outlier: 5.039A pdb=" N PHE G1984 " --> pdb=" O LEU G1980 " (cutoff:3.500A) removed outlier: 6.591A pdb=" N THR G1985 " --> pdb=" O MET G1981 " (cutoff:3.500A) removed outlier: 4.573A pdb=" N MET G1986 " --> pdb=" O ARG G1982 " (cutoff:3.500A) Processing helix chain 'G' and resid 1990 through 2001 removed outlier: 3.545A pdb=" N ARG G1994 " --> pdb=" O GLU G1990 " (cutoff:3.500A) removed outlier: 4.686A pdb=" N GLU G1997 " --> pdb=" O ARG G1993 " (cutoff:3.500A) removed outlier: 5.225A pdb=" N PHE G1998 " --> pdb=" O ARG G1994 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N SER G2000 " --> pdb=" O ARG G1996 " (cutoff:3.500A) Proline residue: G2001 - end of helix Processing helix chain 'G' and resid 2002 through 2012 removed outlier: 5.356A pdb=" N PHE G2012 " --> pdb=" O MET G2008 " (cutoff:3.500A) Processing helix chain 'G' and resid 2017 through 2022 removed outlier: 3.925A pdb=" N CYS G2021 " --> pdb=" O ASP G2017 " (cutoff:3.500A) Proline residue: G2022 - end of helix No H-bonds generated for 'chain 'G' and resid 2017 through 2022' Processing helix chain 'G' and resid 2024 through 2043 removed outlier: 3.546A pdb=" N ASP G2030 " --> pdb=" O ASP G2026 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N LEU G2031 " --> pdb=" O ILE G2027 " (cutoff:3.500A) Processing helix chain 'G' and resid 2093 through 2109 removed outlier: 3.515A pdb=" N ASP G2109 " --> pdb=" O TRP G2105 " (cutoff:3.500A) Processing helix chain 'G' and resid 2113 through 2130 removed outlier: 3.505A pdb=" N GLN G2127 " --> pdb=" O LEU G2123 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N GLY G2130 " --> pdb=" O ARG G2126 " (cutoff:3.500A) Processing helix chain 'G' and resid 2131 through 2142 Proline residue: G2139 - end of helix removed outlier: 5.297A pdb=" N TYR G2142 " --> pdb=" O LEU G2138 " (cutoff:3.500A) Processing helix chain 'G' and resid 2145 through 2169 removed outlier: 3.904A pdb=" N VAL G2149 " --> pdb=" O SER G2145 " (cutoff:3.500A) removed outlier: 5.394A pdb=" N GLU G2150 " --> pdb=" O PRO G2146 " (cutoff:3.500A) removed outlier: 5.734A pdb=" N ASP G2151 " --> pdb=" O SER G2147 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LEU G2165 " --> pdb=" O GLN G2161 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N LEU G2166 " --> pdb=" O ILE G2162 " (cutoff:3.500A) removed outlier: 4.731A pdb=" N ILE G2167 " --> pdb=" O ARG G2163 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N VAL G2168 " --> pdb=" O SER G2164 " (cutoff:3.500A) removed outlier: 5.608A pdb=" N GLN G2169 " --> pdb=" O LEU G2165 " (cutoff:3.500A) Processing helix chain 'G' and resid 2171 through 2189 removed outlier: 5.488A pdb=" N LYS G2189 " --> pdb=" O ILE G2185 " (cutoff:3.500A) Processing helix chain 'G' and resid 2190 through 2195 Proline residue: G2195 - end of helix Processing helix chain 'G' and resid 2196 through 2202 Processing helix chain 'G' and resid 2203 through 2219 removed outlier: 5.024A pdb=" N GLY G2218 " --> pdb=" O VAL G2214 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU G2219 " --> pdb=" O LEU G2215 " (cutoff:3.500A) Processing helix chain 'G' and resid 2225 through 2244 removed outlier: 4.427A pdb=" N SER G2243 " --> pdb=" O PHE G2239 " (cutoff:3.500A) removed outlier: 4.904A pdb=" N ARG G2244 " --> pdb=" O CYS G2240 " (cutoff:3.500A) Processing helix chain 'G' and resid 2245 through 2255 removed outlier: 4.178A pdb=" N HIS G2253 " --> pdb=" O SER G2249 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N LEU G2254 " --> pdb=" O MET G2250 " (cutoff:3.500A) removed outlier: 5.186A pdb=" N SER G2255 " --> pdb=" O PHE G2251 " (cutoff:3.500A) Processing helix chain 'G' and resid 2256 through 2265 removed outlier: 3.641A pdb=" N ASN G2260 " --> pdb=" O TYR G2256 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N GLY G2262 " --> pdb=" O LEU G2258 " (cutoff:3.500A) removed outlier: 5.937A pdb=" N ILE G2263 " --> pdb=" O GLU G2259 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N GLY G2264 " --> pdb=" O ASN G2260 " (cutoff:3.500A) removed outlier: 4.239A pdb=" N LEU G2265 " --> pdb=" O SER G2261 " (cutoff:3.500A) Processing helix chain 'G' and resid 2271 through 2281 removed outlier: 3.767A pdb=" N VAL G2280 " --> pdb=" O ALA G2276 " (cutoff:3.500A) Processing helix chain 'G' and resid 2283 through 2290 Processing helix chain 'G' and resid 2291 through 2308 removed outlier: 3.556A pdb=" N LEU G2295 " --> pdb=" O GLN G2291 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N LEU G2307 " --> pdb=" O ALA G2303 " (cutoff:3.500A) Processing helix chain 'G' and resid 2310 through 2317 removed outlier: 3.550A pdb=" N GLY G2317 " --> pdb=" O LEU G2313 " (cutoff:3.500A) Processing helix chain 'G' and resid 2324 through 2340 removed outlier: 3.597A pdb=" N ARG G2330 " --> pdb=" O CYS G2326 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N PHE G2334 " --> pdb=" O ARG G2330 " (cutoff:3.500A) Processing helix chain 'G' and resid 2346 through 2361 removed outlier: 3.612A pdb=" N VAL G2352 " --> pdb=" O GLU G2348 " (cutoff:3.500A) Proline residue: G2361 - end of helix Processing helix chain 'G' and resid 2375 through 2390 Proline residue: G2390 - end of helix Processing helix chain 'G' and resid 2417 through 2437 Processing helix chain 'G' and resid 2439 through 2446 Processing helix chain 'G' and resid 2447 through 2462 Proline residue: G2462 - end of helix Processing helix chain 'G' and resid 2463 through 2472 Processing helix chain 'G' and resid 2495 through 2509 removed outlier: 3.702A pdb=" N LYS G2499 " --> pdb=" O VAL G2495 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N MET G2502 " --> pdb=" O HIS G2498 " (cutoff:3.500A) Processing helix chain 'G' and resid 2514 through 2525 removed outlier: 3.753A pdb=" N VAL G2524 " --> pdb=" O HIS G2520 " (cutoff:3.500A) Processing helix chain 'G' and resid 2526 through 2538 removed outlier: 5.364A pdb=" N THR G2538 " --> pdb=" O ALA G2534 " (cutoff:3.500A) Processing helix chain 'G' and resid 2544 through 2566 removed outlier: 6.026A pdb=" N LEU G2559 " --> pdb=" O CYS G2555 " (cutoff:3.500A) Proline residue: G2560 - end of helix Processing helix chain 'G' and resid 2575 through 2592 removed outlier: 4.006A pdb=" N GLY G2592 " --> pdb=" O ARG G2588 " (cutoff:3.500A) Processing helix chain 'G' and resid 2596 through 2614 removed outlier: 3.528A pdb=" N VAL G2602 " --> pdb=" O ALA G2598 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N TYR G2613 " --> pdb=" O ALA G2609 " (cutoff:3.500A) Processing helix chain 'G' and resid 2615 through 2630 removed outlier: 3.611A pdb=" N LEU G2619 " --> pdb=" O ARG G2615 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N GLN G2620 " --> pdb=" O PRO G2616 " (cutoff:3.500A) removed outlier: 5.655A pdb=" N HIS G2621 " --> pdb=" O SER G2617 " (cutoff:3.500A) removed outlier: 5.371A pdb=" N LEU G2622 " --> pdb=" O MET G2618 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N PHE G2628 " --> pdb=" O ARG G2624 " (cutoff:3.500A) Processing helix chain 'G' and resid 2637 through 2652 Processing helix chain 'G' and resid 2668 through 2689 removed outlier: 6.425A pdb=" N LEU G2672 " --> pdb=" O SER G2668 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N HIS G2673 " --> pdb=" O GLU G2669 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N HIS G2688 " --> pdb=" O ASP G2684 " (cutoff:3.500A) Processing helix chain 'G' and resid 2693 through 2711 removed outlier: 3.656A pdb=" N MET G2698 " --> pdb=" O GLU G2694 " (cutoff:3.500A) Proline residue: G2701 - end of helix Proline residue: G2711 - end of helix Processing helix chain 'G' and resid 2741 through 2746 removed outlier: 5.588A pdb=" N VAL G2745 " --> pdb=" O GLU G2741 " (cutoff:3.500A) removed outlier: 4.995A pdb=" N ILE G2746 " --> pdb=" O THR G2742 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 2741 through 2746' Processing helix chain 'G' and resid 2751 through 2774 removed outlier: 3.943A pdb=" N LYS G2757 " --> pdb=" O SER G2753 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N HIS G2763 " --> pdb=" O ALA G2759 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N PHE G2768 " --> pdb=" O GLU G2764 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ILE G2771 " --> pdb=" O ALA G2767 " (cutoff:3.500A) Processing helix chain 'G' and resid 2798 through 2820 removed outlier: 4.003A pdb=" N LYS G2802 " --> pdb=" O SER G2798 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ILE G2804 " --> pdb=" O LYS G2800 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N ARG G2806 " --> pdb=" O LYS G2802 " (cutoff:3.500A) removed outlier: 5.771A pdb=" N TRP G2807 " --> pdb=" O GLU G2803 " (cutoff:3.500A) Proline residue: G2808 - end of helix removed outlier: 3.708A pdb=" N TRP G2819 " --> pdb=" O ALA G2815 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N GLU G2820 " --> pdb=" O MET G2816 " (cutoff:3.500A) Processing helix chain 'G' and resid 2869 through 2895 removed outlier: 3.633A pdb=" N MET G2874 " --> pdb=" O GLU G2870 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N GLU G2893 " --> pdb=" O LYS G2889 " (cutoff:3.500A) Processing helix chain 'G' and resid 2907 through 2912 removed outlier: 5.807A pdb=" N THR G2912 " --> pdb=" O TYR G2908 " (cutoff:3.500A) Processing helix chain 'G' and resid 2913 through 2934 removed outlier: 5.096A pdb=" N ARG G2918 " --> pdb=" O LYS G2914 " (cutoff:3.500A) removed outlier: 5.358A pdb=" N ASP G2919 " --> pdb=" O GLU G2915 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N ASN G2933 " --> pdb=" O PHE G2929 " (cutoff:3.500A) Processing helix chain 'G' and resid 2949 through 2983 removed outlier: 3.552A pdb=" N ARG G2954 " --> pdb=" O SER G2950 " (cutoff:3.500A) removed outlier: 6.116A pdb=" N PHE G2955 " --> pdb=" O ILE G2951 " (cutoff:3.500A) removed outlier: 7.421A pdb=" N ALA G2956 " --> pdb=" O GLU G2952 " (cutoff:3.500A) removed outlier: 6.452A pdb=" N PHE G2957 " --> pdb=" O LYS G2953 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ILE G2969 " --> pdb=" O ARG G2965 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ALA G2975 " --> pdb=" O GLN G2971 " (cutoff:3.500A) Processing helix chain 'G' and resid 2991 through 3014 removed outlier: 4.335A pdb=" N LEU G3003 " --> pdb=" O ALA G2999 " (cutoff:3.500A) Proline residue: G3004 - end of helix removed outlier: 3.621A pdb=" N THR G3011 " --> pdb=" O ASN G3007 " (cutoff:3.500A) Processing helix chain 'G' and resid 3032 through 3051 Processing helix chain 'G' and resid 3053 through 3058 removed outlier: 3.625A pdb=" N PHE G3057 " --> pdb=" O ARG G3053 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N GLY G3058 " --> pdb=" O VAL G3054 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 3053 through 3058' Processing helix chain 'G' and resid 3060 through 3075 Processing helix chain 'G' and resid 3076 through 3083 Processing helix chain 'G' and resid 3085 through 3112 removed outlier: 4.029A pdb=" N LEU G3112 " --> pdb=" O GLU G3108 " (cutoff:3.500A) Processing helix chain 'G' and resid 3123 through 3151 removed outlier: 3.738A pdb=" N GLN G3127 " --> pdb=" O LYS G3123 " (cutoff:3.500A) removed outlier: 5.530A pdb=" N LEU G3137 " --> pdb=" O THR G3133 " (cutoff:3.500A) Proline residue: G3138 - end of helix Processing helix chain 'G' and resid 3159 through 3179 removed outlier: 4.110A pdb=" N VAL G3163 " --> pdb=" O ASP G3159 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N TYR G3173 " --> pdb=" O LEU G3169 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N LEU G3175 " --> pdb=" O SER G3171 " (cutoff:3.500A) removed outlier: 5.267A pdb=" N GLY G3176 " --> pdb=" O ILE G3172 " (cutoff:3.500A) removed outlier: 5.516A pdb=" N THR G3177 " --> pdb=" O TYR G3173 " (cutoff:3.500A) removed outlier: 4.971A pdb=" N THR G3178 " --> pdb=" O SER G3174 " (cutoff:3.500A) removed outlier: 5.406A pdb=" N LYS G3179 " --> pdb=" O LEU G3175 " (cutoff:3.500A) Processing helix chain 'G' and resid 3180 through 3201 removed outlier: 3.543A pdb=" N GLU G3184 " --> pdb=" O ASN G3180 " (cutoff:3.500A) Proline residue: G3188 - end of helix Processing helix chain 'G' and resid 3207 through 3215 removed outlier: 3.924A pdb=" N ASN G3211 " --> pdb=" O GLU G3207 " (cutoff:3.500A) removed outlier: 5.076A pdb=" N GLU G3212 " --> pdb=" O PRO G3208 " (cutoff:3.500A) removed outlier: 6.594A pdb=" N TYR G3213 " --> pdb=" O GLN G3209 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N ASN G3214 " --> pdb=" O LEU G3210 " (cutoff:3.500A) removed outlier: 5.592A pdb=" N ALA G3215 " --> pdb=" O ASN G3211 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 3207 through 3215' Processing helix chain 'G' and resid 3217 through 3222 Processing helix chain 'G' and resid 3223 through 3231 removed outlier: 4.055A pdb=" N ARG G3227 " --> pdb=" O SER G3223 " (cutoff:3.500A) removed outlier: 4.870A pdb=" N ALA G3228 " --> pdb=" O PRO G3224 " (cutoff:3.500A) removed outlier: 4.651A pdb=" N ILE G3229 " --> pdb=" O ARG G3225 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N LEU G3230 " --> pdb=" O GLU G3226 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N GLY G3231 " --> pdb=" O ARG G3227 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 3223 through 3231' Processing helix chain 'G' and resid 3235 through 3241 removed outlier: 3.724A pdb=" N MET G3239 " --> pdb=" O SER G3235 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N CYS G3240 " --> pdb=" O VAL G3236 " (cutoff:3.500A) Proline residue: G3241 - end of helix No H-bonds generated for 'chain 'G' and resid 3235 through 3241' Processing helix chain 'G' and resid 3245 through 3260 Processing helix chain 'G' and resid 3262 through 3267 removed outlier: 3.717A pdb=" N MET G3266 " --> pdb=" O ARG G3262 " (cutoff:3.500A) Proline residue: G3267 - end of helix No H-bonds generated for 'chain 'G' and resid 3262 through 3267' Processing helix chain 'G' and resid 3268 through 3288 removed outlier: 4.395A pdb=" N LEU G3274 " --> pdb=" O ILE G3270 " (cutoff:3.500A) Proline residue: G3275 - end of helix Proline residue: G3282 - end of helix removed outlier: 3.899A pdb=" N GLU G3286 " --> pdb=" O PRO G3282 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N ARG G3287 " --> pdb=" O ARG G3283 " (cutoff:3.500A) Processing helix chain 'G' and resid 3308 through 3327 removed outlier: 3.684A pdb=" N LEU G3312 " --> pdb=" O THR G3308 " (cutoff:3.500A) Processing helix chain 'G' and resid 3333 through 3350 removed outlier: 4.301A pdb=" N ARG G3337 " --> pdb=" O THR G3333 " (cutoff:3.500A) Proline residue: G3344 - end of helix removed outlier: 4.308A pdb=" N SER G3347 " --> pdb=" O GLN G3343 " (cutoff:3.500A) removed outlier: 5.281A pdb=" N ARG G3348 " --> pdb=" O PRO G3344 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N ALA G3349 " --> pdb=" O ILE G3345 " (cutoff:3.500A) removed outlier: 6.004A pdb=" N ARG G3350 " --> pdb=" O VAL G3346 " (cutoff:3.500A) Processing helix chain 'G' and resid 3351 through 3383 removed outlier: 4.360A pdb=" N HIS G3355 " --> pdb=" O PRO G3351 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N PHE G3358 " --> pdb=" O LEU G3354 " (cutoff:3.500A) removed outlier: 4.675A pdb=" N ILE G3359 " --> pdb=" O HIS G3355 " (cutoff:3.500A) Proline residue: G3360 - end of helix removed outlier: 3.832A pdb=" N GLU G3382 " --> pdb=" O GLN G3378 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ALA G3383 " --> pdb=" O LEU G3379 " (cutoff:3.500A) Processing helix chain 'G' and resid 3385 through 3420 removed outlier: 4.679A pdb=" N GLU G3389 " --> pdb=" O ALA G3385 " (cutoff:3.500A) removed outlier: 4.272A pdb=" N GLY G3390 " --> pdb=" O GLU G3386 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N LEU G3392 " --> pdb=" O GLU G3388 " (cutoff:3.500A) removed outlier: 6.532A pdb=" N LEU G3393 " --> pdb=" O GLU G3389 " (cutoff:3.500A) Proline residue: G3410 - end of helix Processing helix chain 'G' and resid 3421 through 3427 Proline residue: G3427 - end of helix Processing helix chain 'G' and resid 3428 through 3448 Processing helix chain 'G' and resid 3449 through 3463 Processing helix chain 'G' and resid 3465 through 3478 removed outlier: 6.444A pdb=" N PHE G3469 " --> pdb=" O ASN G3465 " (cutoff:3.500A) removed outlier: 4.782A pdb=" N LEU G3470 " --> pdb=" O ASN G3466 " (cutoff:3.500A) removed outlier: 6.017A pdb=" N ASP G3473 " --> pdb=" O PHE G3469 " (cutoff:3.500A) removed outlier: 5.438A pdb=" N SER G3474 " --> pdb=" O LEU G3470 " (cutoff:3.500A) Processing helix chain 'G' and resid 3508 through 3526 removed outlier: 3.786A pdb=" N LEU G3514 " --> pdb=" O ILE G3510 " (cutoff:3.500A) Proline residue: G3519 - end of helix removed outlier: 3.533A pdb=" N MET G3524 " --> pdb=" O ILE G3520 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N CYS G3525 " --> pdb=" O GLY G3521 " (cutoff:3.500A) removed outlier: 5.327A pdb=" N ALA G3526 " --> pdb=" O LEU G3522 " (cutoff:3.500A) Processing helix chain 'G' and resid 3527 through 3543 removed outlier: 5.188A pdb=" N ASP G3531 " --> pdb=" O PRO G3527 " (cutoff:3.500A) removed outlier: 4.867A pdb=" N LEU G3532 " --> pdb=" O THR G3528 " (cutoff:3.500A) Processing helix chain 'G' and resid 3545 through 3557 Processing helix chain 'G' and resid 3562 through 3567 removed outlier: 3.596A pdb=" N SER G3566 " --> pdb=" O LYS G3562 " (cutoff:3.500A) Proline residue: G3567 - end of helix No H-bonds generated for 'chain 'G' and resid 3562 through 3567' Processing helix chain 'G' and resid 3568 through 3579 removed outlier: 4.132A pdb=" N LEU G3579 " --> pdb=" O LEU G3575 " (cutoff:3.500A) Processing helix chain 'G' and resid 3583 through 3588 removed outlier: 4.308A pdb=" N ASP G3587 " --> pdb=" O GLU G3583 " (cutoff:3.500A) removed outlier: 5.265A pdb=" N ASP G3588 " --> pdb=" O GLU G3584 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 3583 through 3588' Processing helix chain 'G' and resid 3589 through 3612 Proline residue: G3612 - end of helix Processing helix chain 'G' and resid 3614 through 3619 removed outlier: 4.260A pdb=" N ALA G3618 " --> pdb=" O LYS G3614 " (cutoff:3.500A) removed outlier: 6.749A pdb=" N VAL G3619 " --> pdb=" O SER G3615 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 3614 through 3619' Processing helix chain 'G' and resid 3628 through 3638 removed outlier: 3.597A pdb=" N PHE G3636 " --> pdb=" O VAL G3632 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ARG G3637 " --> pdb=" O VAL G3633 " (cutoff:3.500A) Processing helix chain 'G' and resid 3640 through 3645 removed outlier: 3.855A pdb=" N LEU G3644 " --> pdb=" O PRO G3640 " (cutoff:3.500A) Proline residue: G3645 - end of helix No H-bonds generated for 'chain 'G' and resid 3640 through 3645' Processing helix chain 'G' and resid 3646 through 3661 Processing helix chain 'G' and resid 3669 through 3679 removed outlier: 3.799A pdb=" N LYS G3679 " --> pdb=" O ASP G3675 " (cutoff:3.500A) Processing helix chain 'G' and resid 3696 through 3711 Processing helix chain 'G' and resid 3719 through 3735 removed outlier: 3.724A pdb=" N CYS G3733 " --> pdb=" O MET G3729 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N HIS G3734 " --> pdb=" O ALA G3730 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N LEU G3735 " --> pdb=" O LYS G3731 " (cutoff:3.500A) Processing helix chain 'G' and resid 3752 through 3772 removed outlier: 4.038A pdb=" N LEU G3770 " --> pdb=" O GLN G3766 " (cutoff:3.500A) Processing helix chain 'G' and resid 3774 through 3787 removed outlier: 3.531A pdb=" N LEU G3780 " --> pdb=" O ALA G3776 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N LYS G3787 " --> pdb=" O ILE G3783 " (cutoff:3.500A) Processing helix chain 'G' and resid 3791 through 3806 Processing helix chain 'G' and resid 3809 through 3824 Processing helix chain 'G' and resid 3826 through 3839 Processing helix chain 'G' and resid 3843 through 3857 removed outlier: 4.068A pdb=" N GLY G3857 " --> pdb=" O ALA G3853 " (cutoff:3.500A) Processing helix chain 'G' and resid 3877 through 3893 removed outlier: 3.650A pdb=" N CYS G3892 " --> pdb=" O LEU G3888 " (cutoff:3.500A) Processing helix chain 'G' and resid 3896 through 3905 removed outlier: 3.617A pdb=" N ARG G3904 " --> pdb=" O GLN G3900 " (cutoff:3.500A) Processing helix chain 'G' and resid 3914 through 3939 removed outlier: 4.180A pdb=" N GLY G3939 " --> pdb=" O TRP G3935 " (cutoff:3.500A) Processing helix chain 'G' and resid 3944 through 3970 Processing helix chain 'G' and resid 3973 through 3983 Processing helix chain 'G' and resid 3984 through 4007 removed outlier: 3.896A pdb=" N GLN G4005 " --> pdb=" O MET G4001 " (cutoff:3.500A) removed outlier: 4.568A pdb=" N ASP G4006 " --> pdb=" O LYS G4002 " (cutoff:3.500A) removed outlier: 5.213A pdb=" N SER G4007 " --> pdb=" O LEU G4003 " (cutoff:3.500A) Processing helix chain 'G' and resid 4008 through 4032 removed outlier: 5.958A pdb=" N LEU G4012 " --> pdb=" O SER G4008 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N GLU G4032 " --> pdb=" O LEU G4028 " (cutoff:3.500A) Processing helix chain 'G' and resid 4038 through 4052 Processing helix chain 'G' and resid 4053 through 4072 removed outlier: 3.526A pdb=" N MET G4064 " --> pdb=" O LYS G4060 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N PHE G4065 " --> pdb=" O PHE G4061 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ASP G4070 " --> pdb=" O LEU G4066 " (cutoff:3.500A) Processing helix chain 'G' and resid 4074 through 4082 removed outlier: 3.818A pdb=" N TYR G4080 " --> pdb=" O ALA G4076 " (cutoff:3.500A) removed outlier: 5.275A pdb=" N THR G4082 " --> pdb=" O GLN G4078 " (cutoff:3.500A) Processing helix chain 'G' and resid 4089 through 4101 removed outlier: 3.507A pdb=" N ASP G4098 " --> pdb=" O GLN G4094 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N SER G4099 " --> pdb=" O LYS G4095 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N GLN G4100 " --> pdb=" O ALA G4096 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N LYS G4101 " --> pdb=" O MET G4097 " (cutoff:3.500A) Processing helix chain 'G' and resid 4104 through 4116 removed outlier: 5.253A pdb=" N GLU G4116 " --> pdb=" O LEU G4112 " (cutoff:3.500A) Processing helix chain 'G' and resid 4124 through 4137 removed outlier: 3.587A pdb=" N ASN G4130 " --> pdb=" O GLU G4126 " (cutoff:3.500A) removed outlier: 4.749A pdb=" N PHE G4132 " --> pdb=" O PHE G4128 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N GLN G4133 " --> pdb=" O ALA G4129 " (cutoff:3.500A) removed outlier: 4.599A pdb=" N GLU G4134 " --> pdb=" O ASN G4130 " (cutoff:3.500A) Proline residue: G4135 - end of helix Processing helix chain 'G' and resid 4138 through 4155 Proline residue: G4155 - end of helix Processing helix chain 'G' and resid 4157 through 4168 removed outlier: 3.998A pdb=" N ARG G4161 " --> pdb=" O ASP G4157 " (cutoff:3.500A) removed outlier: 4.279A pdb=" N ASN G4162 " --> pdb=" O PRO G4158 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N PHE G4163 " --> pdb=" O ARG G4159 " (cutoff:3.500A) Processing helix chain 'G' and resid 4169 through 4175 Processing helix chain 'G' and resid 4198 through 4207 removed outlier: 3.557A pdb=" N MET G4207 " --> pdb=" O ALA G4203 " (cutoff:3.500A) Processing helix chain 'G' and resid 4208 through 4224 Processing helix chain 'G' and resid 4229 through 4252 Processing helix chain 'G' and resid 4540 through 4559 Processing helix chain 'G' and resid 4560 through 4580 removed outlier: 4.321A pdb=" N PHE G4579 " --> pdb=" O PHE G4575 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N TYR G4580 " --> pdb=" O ILE G4576 " (cutoff:3.500A) Processing helix chain 'G' and resid 4640 through 4683 removed outlier: 3.503A pdb=" N TRP G4644 " --> pdb=" O GLU G4640 " (cutoff:3.500A) removed outlier: 4.374A pdb=" N VAL G4666 " --> pdb=" O ASN G4662 " (cutoff:3.500A) Proline residue: G4667 - end of helix Processing helix chain 'G' and resid 4696 through 4709 removed outlier: 3.904A pdb=" N ARG G4703 " --> pdb=" O GLY G4699 " (cutoff:3.500A) removed outlier: 4.924A pdb=" N LEU G4704 " --> pdb=" O GLN G4700 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N VAL G4705 " --> pdb=" O TRP G4701 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N LEU G4706 " --> pdb=" O ASP G4702 " (cutoff:3.500A) removed outlier: 4.796A pdb=" N ASN G4707 " --> pdb=" O ARG G4703 " (cutoff:3.500A) removed outlier: 4.561A pdb=" N THR G4708 " --> pdb=" O LEU G4704 " (cutoff:3.500A) Proline residue: G4709 - end of helix Processing helix chain 'G' and resid 4719 through 4729 Processing helix chain 'G' and resid 4733 through 4742 Processing helix chain 'G' and resid 4744 through 4754 removed outlier: 4.350A pdb=" N GLU G4749 " --> pdb=" O LEU G4745 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N ILE G4750 " --> pdb=" O ALA G4746 " (cutoff:3.500A) Processing helix chain 'G' and resid 4763 through 4771 removed outlier: 4.078A pdb=" N MET G4769 " --> pdb=" O LEU G4765 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N SER G4770 " --> pdb=" O THR G4766 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N ILE G4771 " --> pdb=" O TRP G4767 " (cutoff:3.500A) Processing helix chain 'G' and resid 4772 through 4787 removed outlier: 5.673A pdb=" N ASN G4787 " --> pdb=" O ILE G4783 " (cutoff:3.500A) Processing helix chain 'G' and resid 4788 through 4805 removed outlier: 3.556A pdb=" N HIS G4803 " --> pdb=" O SER G4799 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N TYR G4804 " --> pdb=" O LEU G4800 " (cutoff:3.500A) Processing helix chain 'G' and resid 4806 through 4820 removed outlier: 4.499A pdb=" N ALA G4810 " --> pdb=" O ASN G4806 " (cutoff:3.500A) removed outlier: 4.662A pdb=" N ALA G4811 " --> pdb=" O PHE G4807 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N HIS G4812 " --> pdb=" O PHE G4808 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N LEU G4813 " --> pdb=" O PHE G4809 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N LEU G4814 " --> pdb=" O ALA G4810 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N ASP G4815 " --> pdb=" O ALA G4811 " (cutoff:3.500A) removed outlier: 4.781A pdb=" N ILE G4816 " --> pdb=" O HIS G4812 " (cutoff:3.500A) removed outlier: 5.228A pdb=" N ALA G4817 " --> pdb=" O LEU G4813 " (cutoff:3.500A) removed outlier: 4.741A pdb=" N MET G4818 " --> pdb=" O LEU G4814 " (cutoff:3.500A) Processing helix chain 'G' and resid 4821 through 4832 removed outlier: 3.810A pdb=" N VAL G4830 " --> pdb=" O ILE G4826 " (cutoff:3.500A) Processing helix chain 'G' and resid 4833 through 4858 Processing helix chain 'G' and resid 4859 through 4864 removed outlier: 4.451A pdb=" N TYR G4863 " --> pdb=" O PHE G4859 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ASN G4864 " --> pdb=" O ARG G4860 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 4859 through 4864' Processing helix chain 'G' and resid 4878 through 4893 removed outlier: 4.400A pdb=" N VAL G4891 " --> pdb=" O MET G4887 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N ARG G4892 " --> pdb=" O TYR G4888 " (cutoff:3.500A) Processing helix chain 'G' and resid 4896 through 4902 removed outlier: 4.298A pdb=" N GLU G4900 " --> pdb=" O GLY G4896 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N GLU G4902 " --> pdb=" O GLY G4898 " (cutoff:3.500A) Processing helix chain 'G' and resid 4909 through 4924 Processing helix chain 'G' and resid 4928 through 4957 Processing helix chain 'G' and resid 4964 through 4970 removed outlier: 3.785A pdb=" N PHE G4968 " --> pdb=" O GLY G4964 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N THR G4970 " --> pdb=" O ASP G4966 " (cutoff:3.500A) Processing helix chain 'G' and resid 4973 through 4981 Processing helix chain 'G' and resid 4984 through 4998 removed outlier: 3.554A pdb=" N TYR G4988 " --> pdb=" O ASN G4984 " (cutoff:3.500A) Processing helix chain 'G' and resid 5004 through 5017 Processing helix chain 'G' and resid 5027 through 5033 Processing helix chain 'G' and resid 904 through 909 removed outlier: 4.060A pdb=" N VAL G 908 " --> pdb=" O PRO G 905 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N ASN G 909 " --> pdb=" O CYS G 906 " (cutoff:3.500A) Processing helix chain 'G' and resid 3688 through 3693 removed outlier: 3.775A pdb=" N GLU G3691 " --> pdb=" O GLU G3688 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N GLU G3692 " --> pdb=" O GLU G3689 " (cutoff:3.500A) Processing helix chain 'G' and resid 4685 through 4690 Processing helix chain 'I' and resid 61 through 66 removed outlier: 4.457A pdb=" N CYS I 65 " --> pdb=" O ASP I 61 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N CYS I 66 " --> pdb=" O LEU I 62 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 61 through 66' Processing helix chain 'I' and resid 74 through 84 Processing helix chain 'I' and resid 250 through 256 removed outlier: 4.876A pdb=" N THR I 254 " --> pdb=" O GLY I 250 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N HIS I 255 " --> pdb=" O ALA I 251 " (cutoff:3.500A) removed outlier: 5.384A pdb=" N ALA I 256 " --> pdb=" O VAL I 252 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 250 through 256' Processing helix chain 'I' and resid 303 through 308 removed outlier: 3.664A pdb=" N ALA I 307 " --> pdb=" O ASP I 303 " (cutoff:3.500A) removed outlier: 5.894A pdb=" N HIS I 308 " --> pdb=" O ALA I 304 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 303 through 308' Processing helix chain 'I' and resid 365 through 370 removed outlier: 4.775A pdb=" N LEU I 369 " --> pdb=" O LYS I 365 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N GLY I 370 " --> pdb=" O ALA I 366 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 365 through 370' Processing helix chain 'I' and resid 394 through 422 removed outlier: 4.009A pdb=" N PHE I 421 " --> pdb=" O GLY I 417 " (cutoff:3.500A) Processing helix chain 'I' and resid 437 through 453 Processing helix chain 'I' and resid 460 through 482 Processing helix chain 'I' and resid 483 through 497 removed outlier: 4.977A pdb=" N TYR I 497 " --> pdb=" O ARG I 493 " (cutoff:3.500A) Processing helix chain 'I' and resid 499 through 507 removed outlier: 4.109A pdb=" N TYR I 506 " --> pdb=" O HIS I 502 " (cutoff:3.500A) Processing helix chain 'I' and resid 508 through 531 removed outlier: 4.708A pdb=" N SER I 514 " --> pdb=" O GLU I 510 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N TRP I 515 " --> pdb=" O ALA I 511 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N LYS I 516 " --> pdb=" O ALA I 512 " (cutoff:3.500A) removed outlier: 5.379A pdb=" N GLU I 517 " --> pdb=" O GLU I 513 " (cutoff:3.500A) Processing helix chain 'I' and resid 533 through 544 removed outlier: 3.715A pdb=" N LEU I 539 " --> pdb=" O ALA I 535 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N PHE I 540 " --> pdb=" O ASN I 536 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N SER I 541 " --> pdb=" O CYS I 537 " (cutoff:3.500A) removed outlier: 4.807A pdb=" N THR I 542 " --> pdb=" O ALA I 538 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N ASN I 543 " --> pdb=" O LEU I 539 " (cutoff:3.500A) Processing helix chain 'I' and resid 545 through 552 removed outlier: 3.912A pdb=" N LYS I 550 " --> pdb=" O TRP I 546 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N LEU I 551 " --> pdb=" O VAL I 547 " (cutoff:3.500A) removed outlier: 4.809A pdb=" N ASP I 552 " --> pdb=" O VAL I 548 " (cutoff:3.500A) Processing helix chain 'I' and resid 556 through 571 removed outlier: 3.669A pdb=" N GLU I 570 " --> pdb=" O CYS I 566 " (cutoff:3.500A) Processing helix chain 'I' and resid 572 through 578 removed outlier: 3.573A pdb=" N ILE I 577 " --> pdb=" O GLU I 573 " (cutoff:3.500A) Processing helix chain 'I' and resid 579 through 593 removed outlier: 3.753A pdb=" N LEU I 590 " --> pdb=" O ILE I 586 " (cutoff:3.500A) Processing helix chain 'I' and resid 596 through 609 removed outlier: 3.716A pdb=" N LEU I 600 " --> pdb=" O ASN I 596 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N CYS I 607 " --> pdb=" O LEU I 603 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N VAL I 608 " --> pdb=" O CYS I 604 " (cutoff:3.500A) removed outlier: 4.956A pdb=" N CYS I 609 " --> pdb=" O SER I 605 " (cutoff:3.500A) Processing helix chain 'I' and resid 614 through 629 Proline residue: I 627 - end of helix Processing helix chain 'I' and resid 810 through 815 removed outlier: 4.390A pdb=" N ALA I 814 " --> pdb=" O PRO I 810 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N VAL I 815 " --> pdb=" O CYS I 811 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 810 through 815' Processing helix chain 'I' and resid 847 through 853 removed outlier: 4.096A pdb=" N PHE I 851 " --> pdb=" O SER I 847 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N VAL I 852 " --> pdb=" O HIS I 848 " (cutoff:3.500A) Proline residue: I 853 - end of helix No H-bonds generated for 'chain 'I' and resid 847 through 853' Processing helix chain 'I' and resid 868 through 890 removed outlier: 3.902A pdb=" N GLU I 872 " --> pdb=" O GLU I 868 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N LYS I 873 " --> pdb=" O ARG I 869 " (cutoff:3.500A) Processing helix chain 'I' and resid 916 through 935 removed outlier: 4.375A pdb=" N ASN I 921 " --> pdb=" O GLU I 917 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N LEU I 922 " --> pdb=" O ARG I 918 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N GLN I 923 " --> pdb=" O ASN I 919 " (cutoff:3.500A) removed outlier: 4.831A pdb=" N MET I 924 " --> pdb=" O TYR I 920 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N LEU I 929 " --> pdb=" O SER I 925 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N LEU I 932 " --> pdb=" O THR I 928 " (cutoff:3.500A) Processing helix chain 'I' and resid 943 through 950 removed outlier: 4.604A pdb=" N GLU I 947 " --> pdb=" O ASP I 943 " (cutoff:3.500A) removed outlier: 4.247A pdb=" N LEU I 950 " --> pdb=" O ALA I 946 " (cutoff:3.500A) Processing helix chain 'I' and resid 978 through 1004 Processing helix chain 'I' and resid 1028 through 1050 Processing helix chain 'I' and resid 1217 through 1222 removed outlier: 7.065A pdb=" N GLU I1221 " --> pdb=" O CYS I1217 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N GLY I1222 " --> pdb=" O GLY I1218 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 1217 through 1222' Processing helix chain 'I' and resid 1423 through 1430 Processing helix chain 'I' and resid 1444 through 1449 removed outlier: 3.962A pdb=" N VAL I1448 " --> pdb=" O GLU I1444 " (cutoff:3.500A) removed outlier: 5.416A pdb=" N TRP I1449 " --> pdb=" O PRO I1445 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 1444 through 1449' Processing helix chain 'I' and resid 1496 through 1501 removed outlier: 4.391A pdb=" N PHE I1500 " --> pdb=" O TRP I1496 " (cutoff:3.500A) removed outlier: 4.341A pdb=" N VAL I1501 " --> pdb=" O GLY I1497 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 1496 through 1501' Processing helix chain 'I' and resid 1574 through 1580 removed outlier: 3.868A pdb=" N ALA I1578 " --> pdb=" O PRO I1574 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N PHE I1580 " --> pdb=" O SER I1576 " (cutoff:3.500A) Processing helix chain 'I' and resid 1649 through 1657 removed outlier: 4.402A pdb=" N LEU I1653 " --> pdb=" O ASP I1649 " (cutoff:3.500A) removed outlier: 4.853A pdb=" N SER I1654 " --> pdb=" O ILE I1650 " (cutoff:3.500A) removed outlier: 5.109A pdb=" N GLU I1655 " --> pdb=" O LEU I1651 " (cutoff:3.500A) removed outlier: 4.375A pdb=" N LEU I1657 " --> pdb=" O LEU I1653 " (cutoff:3.500A) Processing helix chain 'I' and resid 1658 through 1675 removed outlier: 3.533A pdb=" N CYS I1674 " --> pdb=" O TYR I1670 " (cutoff:3.500A) Processing helix chain 'I' and resid 1678 through 1689 removed outlier: 3.856A pdb=" N SER I1687 " --> pdb=" O HIS I1683 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N HIS I1688 " --> pdb=" O ALA I1684 " (cutoff:3.500A) Processing helix chain 'I' and resid 1690 through 1700 removed outlier: 3.656A pdb=" N GLU I1699 " --> pdb=" O LEU I1695 " (cutoff:3.500A) Processing helix chain 'I' and resid 1704 through 1719 Processing helix chain 'I' and resid 1720 through 1734 removed outlier: 3.524A pdb=" N MET I1730 " --> pdb=" O SER I1726 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N SER I1732 " --> pdb=" O ARG I1728 " (cutoff:3.500A) removed outlier: 4.938A pdb=" N GLU I1733 " --> pdb=" O SER I1729 " (cutoff:3.500A) removed outlier: 5.351A pdb=" N TYR I1734 " --> pdb=" O MET I1730 " (cutoff:3.500A) Processing helix chain 'I' and resid 1739 through 1745 removed outlier: 3.789A pdb=" N ILE I1745 " --> pdb=" O GLU I1741 " (cutoff:3.500A) Processing helix chain 'I' and resid 1803 through 1825 removed outlier: 3.527A pdb=" N HIS I1825 " --> pdb=" O ASP I1821 " (cutoff:3.500A) Processing helix chain 'I' and resid 1833 through 1852 Proline residue: I1840 - end of helix Processing helix chain 'I' and resid 1855 through 1867 Processing helix chain 'I' and resid 1925 through 1930 removed outlier: 3.662A pdb=" N MET I1929 " --> pdb=" O GLY I1925 " (cutoff:3.500A) removed outlier: 4.718A pdb=" N LYS I1930 " --> pdb=" O LEU I1926 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 1925 through 1930' Processing helix chain 'I' and resid 1934 through 1987 removed outlier: 3.516A pdb=" N ASP I1967 " --> pdb=" O GLU I1963 " (cutoff:3.500A) removed outlier: 4.376A pdb=" N ARG I1982 " --> pdb=" O ALA I1978 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N ALA I1983 " --> pdb=" O LEU I1979 " (cutoff:3.500A) removed outlier: 5.039A pdb=" N PHE I1984 " --> pdb=" O LEU I1980 " (cutoff:3.500A) removed outlier: 6.592A pdb=" N THR I1985 " --> pdb=" O MET I1981 " (cutoff:3.500A) removed outlier: 4.573A pdb=" N MET I1986 " --> pdb=" O ARG I1982 " (cutoff:3.500A) Processing helix chain 'I' and resid 1990 through 2001 removed outlier: 3.545A pdb=" N ARG I1994 " --> pdb=" O GLU I1990 " (cutoff:3.500A) removed outlier: 4.686A pdb=" N GLU I1997 " --> pdb=" O ARG I1993 " (cutoff:3.500A) removed outlier: 5.226A pdb=" N PHE I1998 " --> pdb=" O ARG I1994 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N SER I2000 " --> pdb=" O ARG I1996 " (cutoff:3.500A) Proline residue: I2001 - end of helix Processing helix chain 'I' and resid 2002 through 2012 removed outlier: 5.356A pdb=" N PHE I2012 " --> pdb=" O MET I2008 " (cutoff:3.500A) Processing helix chain 'I' and resid 2017 through 2022 removed outlier: 3.925A pdb=" N CYS I2021 " --> pdb=" O ASP I2017 " (cutoff:3.500A) Proline residue: I2022 - end of helix No H-bonds generated for 'chain 'I' and resid 2017 through 2022' Processing helix chain 'I' and resid 2024 through 2043 removed outlier: 3.546A pdb=" N ASP I2030 " --> pdb=" O ASP I2026 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N LEU I2031 " --> pdb=" O ILE I2027 " (cutoff:3.500A) Processing helix chain 'I' and resid 2093 through 2109 removed outlier: 3.516A pdb=" N ASP I2109 " --> pdb=" O TRP I2105 " (cutoff:3.500A) Processing helix chain 'I' and resid 2113 through 2130 removed outlier: 3.505A pdb=" N GLN I2127 " --> pdb=" O LEU I2123 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N GLY I2130 " --> pdb=" O ARG I2126 " (cutoff:3.500A) Processing helix chain 'I' and resid 2131 through 2142 Proline residue: I2139 - end of helix removed outlier: 5.296A pdb=" N TYR I2142 " --> pdb=" O LEU I2138 " (cutoff:3.500A) Processing helix chain 'I' and resid 2145 through 2169 removed outlier: 3.905A pdb=" N VAL I2149 " --> pdb=" O SER I2145 " (cutoff:3.500A) removed outlier: 5.393A pdb=" N GLU I2150 " --> pdb=" O PRO I2146 " (cutoff:3.500A) removed outlier: 5.733A pdb=" N ASP I2151 " --> pdb=" O SER I2147 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LEU I2165 " --> pdb=" O GLN I2161 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N LEU I2166 " --> pdb=" O ILE I2162 " (cutoff:3.500A) removed outlier: 4.731A pdb=" N ILE I2167 " --> pdb=" O ARG I2163 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N VAL I2168 " --> pdb=" O SER I2164 " (cutoff:3.500A) removed outlier: 5.609A pdb=" N GLN I2169 " --> pdb=" O LEU I2165 " (cutoff:3.500A) Processing helix chain 'I' and resid 2171 through 2189 removed outlier: 5.487A pdb=" N LYS I2189 " --> pdb=" O ILE I2185 " (cutoff:3.500A) Processing helix chain 'I' and resid 2190 through 2195 Proline residue: I2195 - end of helix Processing helix chain 'I' and resid 2196 through 2202 Processing helix chain 'I' and resid 2203 through 2219 removed outlier: 5.023A pdb=" N GLY I2218 " --> pdb=" O VAL I2214 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU I2219 " --> pdb=" O LEU I2215 " (cutoff:3.500A) Processing helix chain 'I' and resid 2225 through 2244 removed outlier: 4.426A pdb=" N SER I2243 " --> pdb=" O PHE I2239 " (cutoff:3.500A) removed outlier: 4.904A pdb=" N ARG I2244 " --> pdb=" O CYS I2240 " (cutoff:3.500A) Processing helix chain 'I' and resid 2245 through 2255 removed outlier: 4.179A pdb=" N HIS I2253 " --> pdb=" O SER I2249 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N LEU I2254 " --> pdb=" O MET I2250 " (cutoff:3.500A) removed outlier: 5.186A pdb=" N SER I2255 " --> pdb=" O PHE I2251 " (cutoff:3.500A) Processing helix chain 'I' and resid 2256 through 2265 removed outlier: 3.640A pdb=" N ASN I2260 " --> pdb=" O TYR I2256 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLY I2262 " --> pdb=" O LEU I2258 " (cutoff:3.500A) removed outlier: 5.936A pdb=" N ILE I2263 " --> pdb=" O GLU I2259 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLY I2264 " --> pdb=" O ASN I2260 " (cutoff:3.500A) removed outlier: 4.239A pdb=" N LEU I2265 " --> pdb=" O SER I2261 " (cutoff:3.500A) Processing helix chain 'I' and resid 2271 through 2281 removed outlier: 3.766A pdb=" N VAL I2280 " --> pdb=" O ALA I2276 " (cutoff:3.500A) Processing helix chain 'I' and resid 2283 through 2290 Processing helix chain 'I' and resid 2291 through 2308 removed outlier: 3.555A pdb=" N LEU I2295 " --> pdb=" O GLN I2291 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N LEU I2307 " --> pdb=" O ALA I2303 " (cutoff:3.500A) Processing helix chain 'I' and resid 2310 through 2317 removed outlier: 3.550A pdb=" N GLY I2317 " --> pdb=" O LEU I2313 " (cutoff:3.500A) Processing helix chain 'I' and resid 2324 through 2340 removed outlier: 3.598A pdb=" N ARG I2330 " --> pdb=" O CYS I2326 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N PHE I2334 " --> pdb=" O ARG I2330 " (cutoff:3.500A) Processing helix chain 'I' and resid 2346 through 2361 removed outlier: 3.613A pdb=" N VAL I2352 " --> pdb=" O GLU I2348 " (cutoff:3.500A) Proline residue: I2361 - end of helix Processing helix chain 'I' and resid 2375 through 2390 Proline residue: I2390 - end of helix Processing helix chain 'I' and resid 2417 through 2437 Processing helix chain 'I' and resid 2439 through 2446 Processing helix chain 'I' and resid 2447 through 2462 Proline residue: I2462 - end of helix Processing helix chain 'I' and resid 2463 through 2472 Processing helix chain 'I' and resid 2495 through 2509 removed outlier: 3.703A pdb=" N LYS I2499 " --> pdb=" O VAL I2495 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N MET I2502 " --> pdb=" O HIS I2498 " (cutoff:3.500A) Processing helix chain 'I' and resid 2514 through 2525 removed outlier: 3.752A pdb=" N VAL I2524 " --> pdb=" O HIS I2520 " (cutoff:3.500A) Processing helix chain 'I' and resid 2526 through 2538 removed outlier: 5.363A pdb=" N THR I2538 " --> pdb=" O ALA I2534 " (cutoff:3.500A) Processing helix chain 'I' and resid 2544 through 2566 removed outlier: 6.026A pdb=" N LEU I2559 " --> pdb=" O CYS I2555 " (cutoff:3.500A) Proline residue: I2560 - end of helix Processing helix chain 'I' and resid 2575 through 2592 removed outlier: 4.005A pdb=" N GLY I2592 " --> pdb=" O ARG I2588 " (cutoff:3.500A) Processing helix chain 'I' and resid 2596 through 2614 removed outlier: 3.527A pdb=" N VAL I2602 " --> pdb=" O ALA I2598 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N TYR I2613 " --> pdb=" O ALA I2609 " (cutoff:3.500A) Processing helix chain 'I' and resid 2615 through 2630 removed outlier: 3.612A pdb=" N LEU I2619 " --> pdb=" O ARG I2615 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N GLN I2620 " --> pdb=" O PRO I2616 " (cutoff:3.500A) removed outlier: 5.654A pdb=" N HIS I2621 " --> pdb=" O SER I2617 " (cutoff:3.500A) removed outlier: 5.370A pdb=" N LEU I2622 " --> pdb=" O MET I2618 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N PHE I2628 " --> pdb=" O ARG I2624 " (cutoff:3.500A) Processing helix chain 'I' and resid 2637 through 2652 Processing helix chain 'I' and resid 2668 through 2689 removed outlier: 6.425A pdb=" N LEU I2672 " --> pdb=" O SER I2668 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N HIS I2673 " --> pdb=" O GLU I2669 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N HIS I2688 " --> pdb=" O ASP I2684 " (cutoff:3.500A) Processing helix chain 'I' and resid 2693 through 2711 removed outlier: 3.656A pdb=" N MET I2698 " --> pdb=" O GLU I2694 " (cutoff:3.500A) Proline residue: I2701 - end of helix Proline residue: I2711 - end of helix Processing helix chain 'I' and resid 2741 through 2746 removed outlier: 5.589A pdb=" N VAL I2745 " --> pdb=" O GLU I2741 " (cutoff:3.500A) removed outlier: 4.993A pdb=" N ILE I2746 " --> pdb=" O THR I2742 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 2741 through 2746' Processing helix chain 'I' and resid 2751 through 2774 removed outlier: 3.943A pdb=" N LYS I2757 " --> pdb=" O SER I2753 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N HIS I2763 " --> pdb=" O ALA I2759 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N PHE I2768 " --> pdb=" O GLU I2764 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ILE I2771 " --> pdb=" O ALA I2767 " (cutoff:3.500A) Processing helix chain 'I' and resid 2798 through 2820 removed outlier: 4.003A pdb=" N LYS I2802 " --> pdb=" O SER I2798 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ILE I2804 " --> pdb=" O LYS I2800 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ARG I2806 " --> pdb=" O LYS I2802 " (cutoff:3.500A) removed outlier: 5.771A pdb=" N TRP I2807 " --> pdb=" O GLU I2803 " (cutoff:3.500A) Proline residue: I2808 - end of helix removed outlier: 3.707A pdb=" N TRP I2819 " --> pdb=" O ALA I2815 " (cutoff:3.500A) removed outlier: 5.503A pdb=" N GLU I2820 " --> pdb=" O MET I2816 " (cutoff:3.500A) Processing helix chain 'I' and resid 2869 through 2895 removed outlier: 3.633A pdb=" N MET I2874 " --> pdb=" O GLU I2870 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N GLU I2893 " --> pdb=" O LYS I2889 " (cutoff:3.500A) Processing helix chain 'I' and resid 2907 through 2912 removed outlier: 5.807A pdb=" N THR I2912 " --> pdb=" O TYR I2908 " (cutoff:3.500A) Processing helix chain 'I' and resid 2913 through 2934 removed outlier: 5.096A pdb=" N ARG I2918 " --> pdb=" O LYS I2914 " (cutoff:3.500A) removed outlier: 5.358A pdb=" N ASP I2919 " --> pdb=" O GLU I2915 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N ASN I2933 " --> pdb=" O PHE I2929 " (cutoff:3.500A) Processing helix chain 'I' and resid 2949 through 2983 removed outlier: 3.553A pdb=" N ARG I2954 " --> pdb=" O SER I2950 " (cutoff:3.500A) removed outlier: 6.117A pdb=" N PHE I2955 " --> pdb=" O ILE I2951 " (cutoff:3.500A) removed outlier: 7.421A pdb=" N ALA I2956 " --> pdb=" O GLU I2952 " (cutoff:3.500A) removed outlier: 6.453A pdb=" N PHE I2957 " --> pdb=" O LYS I2953 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ILE I2969 " --> pdb=" O ARG I2965 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ALA I2975 " --> pdb=" O GLN I2971 " (cutoff:3.500A) Processing helix chain 'I' and resid 2991 through 3014 removed outlier: 4.335A pdb=" N LEU I3003 " --> pdb=" O ALA I2999 " (cutoff:3.500A) Proline residue: I3004 - end of helix removed outlier: 3.620A pdb=" N THR I3011 " --> pdb=" O ASN I3007 " (cutoff:3.500A) Processing helix chain 'I' and resid 3032 through 3051 Processing helix chain 'I' and resid 3053 through 3058 removed outlier: 3.625A pdb=" N PHE I3057 " --> pdb=" O ARG I3053 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N GLY I3058 " --> pdb=" O VAL I3054 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 3053 through 3058' Processing helix chain 'I' and resid 3060 through 3075 Processing helix chain 'I' and resid 3076 through 3083 Processing helix chain 'I' and resid 3085 through 3112 removed outlier: 4.029A pdb=" N LEU I3112 " --> pdb=" O GLU I3108 " (cutoff:3.500A) Processing helix chain 'I' and resid 3123 through 3151 removed outlier: 3.739A pdb=" N GLN I3127 " --> pdb=" O LYS I3123 " (cutoff:3.500A) removed outlier: 5.530A pdb=" N LEU I3137 " --> pdb=" O THR I3133 " (cutoff:3.500A) Proline residue: I3138 - end of helix Processing helix chain 'I' and resid 3159 through 3179 removed outlier: 4.110A pdb=" N VAL I3163 " --> pdb=" O ASP I3159 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N TYR I3173 " --> pdb=" O LEU I3169 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N LEU I3175 " --> pdb=" O SER I3171 " (cutoff:3.500A) removed outlier: 5.266A pdb=" N GLY I3176 " --> pdb=" O ILE I3172 " (cutoff:3.500A) removed outlier: 5.516A pdb=" N THR I3177 " --> pdb=" O TYR I3173 " (cutoff:3.500A) removed outlier: 4.971A pdb=" N THR I3178 " --> pdb=" O SER I3174 " (cutoff:3.500A) removed outlier: 5.406A pdb=" N LYS I3179 " --> pdb=" O LEU I3175 " (cutoff:3.500A) Processing helix chain 'I' and resid 3180 through 3201 removed outlier: 3.543A pdb=" N GLU I3184 " --> pdb=" O ASN I3180 " (cutoff:3.500A) Proline residue: I3188 - end of helix Processing helix chain 'I' and resid 3207 through 3215 removed outlier: 3.924A pdb=" N ASN I3211 " --> pdb=" O GLU I3207 " (cutoff:3.500A) removed outlier: 5.077A pdb=" N GLU I3212 " --> pdb=" O PRO I3208 " (cutoff:3.500A) removed outlier: 6.593A pdb=" N TYR I3213 " --> pdb=" O GLN I3209 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N ASN I3214 " --> pdb=" O LEU I3210 " (cutoff:3.500A) removed outlier: 5.592A pdb=" N ALA I3215 " --> pdb=" O ASN I3211 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 3207 through 3215' Processing helix chain 'I' and resid 3217 through 3222 Processing helix chain 'I' and resid 3223 through 3231 removed outlier: 4.055A pdb=" N ARG I3227 " --> pdb=" O SER I3223 " (cutoff:3.500A) removed outlier: 4.872A pdb=" N ALA I3228 " --> pdb=" O PRO I3224 " (cutoff:3.500A) removed outlier: 4.650A pdb=" N ILE I3229 " --> pdb=" O ARG I3225 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N LEU I3230 " --> pdb=" O GLU I3226 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N GLY I3231 " --> pdb=" O ARG I3227 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 3223 through 3231' Processing helix chain 'I' and resid 3235 through 3241 removed outlier: 3.724A pdb=" N MET I3239 " --> pdb=" O SER I3235 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N CYS I3240 " --> pdb=" O VAL I3236 " (cutoff:3.500A) Proline residue: I3241 - end of helix No H-bonds generated for 'chain 'I' and resid 3235 through 3241' Processing helix chain 'I' and resid 3245 through 3260 Processing helix chain 'I' and resid 3262 through 3267 removed outlier: 3.717A pdb=" N MET I3266 " --> pdb=" O ARG I3262 " (cutoff:3.500A) Proline residue: I3267 - end of helix No H-bonds generated for 'chain 'I' and resid 3262 through 3267' Processing helix chain 'I' and resid 3268 through 3288 removed outlier: 4.395A pdb=" N LEU I3274 " --> pdb=" O ILE I3270 " (cutoff:3.500A) Proline residue: I3275 - end of helix Proline residue: I3282 - end of helix removed outlier: 3.899A pdb=" N GLU I3286 " --> pdb=" O PRO I3282 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N ARG I3287 " --> pdb=" O ARG I3283 " (cutoff:3.500A) Processing helix chain 'I' and resid 3308 through 3327 removed outlier: 3.684A pdb=" N LEU I3312 " --> pdb=" O THR I3308 " (cutoff:3.500A) Processing helix chain 'I' and resid 3333 through 3350 removed outlier: 4.301A pdb=" N ARG I3337 " --> pdb=" O THR I3333 " (cutoff:3.500A) Proline residue: I3344 - end of helix removed outlier: 4.309A pdb=" N SER I3347 " --> pdb=" O GLN I3343 " (cutoff:3.500A) removed outlier: 5.281A pdb=" N ARG I3348 " --> pdb=" O PRO I3344 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N ALA I3349 " --> pdb=" O ILE I3345 " (cutoff:3.500A) removed outlier: 6.004A pdb=" N ARG I3350 " --> pdb=" O VAL I3346 " (cutoff:3.500A) Processing helix chain 'I' and resid 3351 through 3383 removed outlier: 4.360A pdb=" N HIS I3355 " --> pdb=" O PRO I3351 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N PHE I3358 " --> pdb=" O LEU I3354 " (cutoff:3.500A) removed outlier: 4.675A pdb=" N ILE I3359 " --> pdb=" O HIS I3355 " (cutoff:3.500A) Proline residue: I3360 - end of helix removed outlier: 3.832A pdb=" N GLU I3382 " --> pdb=" O GLN I3378 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N ALA I3383 " --> pdb=" O LEU I3379 " (cutoff:3.500A) Processing helix chain 'I' and resid 3385 through 3420 removed outlier: 4.679A pdb=" N GLU I3389 " --> pdb=" O ALA I3385 " (cutoff:3.500A) removed outlier: 4.273A pdb=" N GLY I3390 " --> pdb=" O GLU I3386 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N LEU I3392 " --> pdb=" O GLU I3388 " (cutoff:3.500A) removed outlier: 6.532A pdb=" N LEU I3393 " --> pdb=" O GLU I3389 " (cutoff:3.500A) Proline residue: I3410 - end of helix Processing helix chain 'I' and resid 3421 through 3427 Proline residue: I3427 - end of helix Processing helix chain 'I' and resid 3428 through 3448 Processing helix chain 'I' and resid 3449 through 3463 Processing helix chain 'I' and resid 3465 through 3478 removed outlier: 6.444A pdb=" N PHE I3469 " --> pdb=" O ASN I3465 " (cutoff:3.500A) removed outlier: 4.782A pdb=" N LEU I3470 " --> pdb=" O ASN I3466 " (cutoff:3.500A) removed outlier: 6.016A pdb=" N ASP I3473 " --> pdb=" O PHE I3469 " (cutoff:3.500A) removed outlier: 5.438A pdb=" N SER I3474 " --> pdb=" O LEU I3470 " (cutoff:3.500A) Processing helix chain 'I' and resid 3508 through 3526 removed outlier: 3.785A pdb=" N LEU I3514 " --> pdb=" O ILE I3510 " (cutoff:3.500A) Proline residue: I3519 - end of helix removed outlier: 3.533A pdb=" N MET I3524 " --> pdb=" O ILE I3520 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N CYS I3525 " --> pdb=" O GLY I3521 " (cutoff:3.500A) removed outlier: 5.327A pdb=" N ALA I3526 " --> pdb=" O LEU I3522 " (cutoff:3.500A) Processing helix chain 'I' and resid 3527 through 3543 removed outlier: 5.187A pdb=" N ASP I3531 " --> pdb=" O PRO I3527 " (cutoff:3.500A) removed outlier: 4.866A pdb=" N LEU I3532 " --> pdb=" O THR I3528 " (cutoff:3.500A) Processing helix chain 'I' and resid 3545 through 3557 Processing helix chain 'I' and resid 3562 through 3567 removed outlier: 3.596A pdb=" N SER I3566 " --> pdb=" O LYS I3562 " (cutoff:3.500A) Proline residue: I3567 - end of helix No H-bonds generated for 'chain 'I' and resid 3562 through 3567' Processing helix chain 'I' and resid 3568 through 3579 removed outlier: 4.132A pdb=" N LEU I3579 " --> pdb=" O LEU I3575 " (cutoff:3.500A) Processing helix chain 'I' and resid 3583 through 3588 removed outlier: 4.308A pdb=" N ASP I3587 " --> pdb=" O GLU I3583 " (cutoff:3.500A) removed outlier: 5.265A pdb=" N ASP I3588 " --> pdb=" O GLU I3584 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 3583 through 3588' Processing helix chain 'I' and resid 3589 through 3612 Proline residue: I3612 - end of helix Processing helix chain 'I' and resid 3614 through 3619 removed outlier: 4.259A pdb=" N ALA I3618 " --> pdb=" O LYS I3614 " (cutoff:3.500A) removed outlier: 6.749A pdb=" N VAL I3619 " --> pdb=" O SER I3615 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 3614 through 3619' Processing helix chain 'I' and resid 3628 through 3638 removed outlier: 3.597A pdb=" N PHE I3636 " --> pdb=" O VAL I3632 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ARG I3637 " --> pdb=" O VAL I3633 " (cutoff:3.500A) Processing helix chain 'I' and resid 3640 through 3645 removed outlier: 3.854A pdb=" N LEU I3644 " --> pdb=" O PRO I3640 " (cutoff:3.500A) Proline residue: I3645 - end of helix No H-bonds generated for 'chain 'I' and resid 3640 through 3645' Processing helix chain 'I' and resid 3646 through 3661 Processing helix chain 'I' and resid 3669 through 3679 removed outlier: 3.798A pdb=" N LYS I3679 " --> pdb=" O ASP I3675 " (cutoff:3.500A) Processing helix chain 'I' and resid 3696 through 3711 Processing helix chain 'I' and resid 3719 through 3735 removed outlier: 3.724A pdb=" N CYS I3733 " --> pdb=" O MET I3729 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N HIS I3734 " --> pdb=" O ALA I3730 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N LEU I3735 " --> pdb=" O LYS I3731 " (cutoff:3.500A) Processing helix chain 'I' and resid 3752 through 3772 removed outlier: 4.038A pdb=" N LEU I3770 " --> pdb=" O GLN I3766 " (cutoff:3.500A) Processing helix chain 'I' and resid 3774 through 3787 removed outlier: 3.531A pdb=" N LEU I3780 " --> pdb=" O ALA I3776 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N LYS I3787 " --> pdb=" O ILE I3783 " (cutoff:3.500A) Processing helix chain 'I' and resid 3791 through 3806 Processing helix chain 'I' and resid 3809 through 3824 Processing helix chain 'I' and resid 3826 through 3839 Processing helix chain 'I' and resid 3843 through 3857 removed outlier: 4.068A pdb=" N GLY I3857 " --> pdb=" O ALA I3853 " (cutoff:3.500A) Processing helix chain 'I' and resid 3877 through 3893 removed outlier: 3.649A pdb=" N CYS I3892 " --> pdb=" O LEU I3888 " (cutoff:3.500A) Processing helix chain 'I' and resid 3896 through 3905 removed outlier: 3.617A pdb=" N ARG I3904 " --> pdb=" O GLN I3900 " (cutoff:3.500A) Processing helix chain 'I' and resid 3914 through 3939 removed outlier: 4.179A pdb=" N GLY I3939 " --> pdb=" O TRP I3935 " (cutoff:3.500A) Processing helix chain 'I' and resid 3944 through 3970 Processing helix chain 'I' and resid 3973 through 3983 Processing helix chain 'I' and resid 3984 through 4007 removed outlier: 3.896A pdb=" N GLN I4005 " --> pdb=" O MET I4001 " (cutoff:3.500A) removed outlier: 4.569A pdb=" N ASP I4006 " --> pdb=" O LYS I4002 " (cutoff:3.500A) removed outlier: 5.212A pdb=" N SER I4007 " --> pdb=" O LEU I4003 " (cutoff:3.500A) Processing helix chain 'I' and resid 4008 through 4032 removed outlier: 5.958A pdb=" N LEU I4012 " --> pdb=" O SER I4008 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N GLU I4032 " --> pdb=" O LEU I4028 " (cutoff:3.500A) Processing helix chain 'I' and resid 4038 through 4052 Processing helix chain 'I' and resid 4053 through 4072 removed outlier: 3.526A pdb=" N MET I4064 " --> pdb=" O LYS I4060 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N PHE I4065 " --> pdb=" O PHE I4061 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ASP I4070 " --> pdb=" O LEU I4066 " (cutoff:3.500A) Processing helix chain 'I' and resid 4074 through 4082 removed outlier: 3.818A pdb=" N TYR I4080 " --> pdb=" O ALA I4076 " (cutoff:3.500A) removed outlier: 5.273A pdb=" N THR I4082 " --> pdb=" O GLN I4078 " (cutoff:3.500A) Processing helix chain 'I' and resid 4089 through 4101 removed outlier: 3.508A pdb=" N ASP I4098 " --> pdb=" O GLN I4094 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N SER I4099 " --> pdb=" O LYS I4095 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N GLN I4100 " --> pdb=" O ALA I4096 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N LYS I4101 " --> pdb=" O MET I4097 " (cutoff:3.500A) Processing helix chain 'I' and resid 4104 through 4116 removed outlier: 5.254A pdb=" N GLU I4116 " --> pdb=" O LEU I4112 " (cutoff:3.500A) Processing helix chain 'I' and resid 4124 through 4137 removed outlier: 3.586A pdb=" N ASN I4130 " --> pdb=" O GLU I4126 " (cutoff:3.500A) removed outlier: 4.750A pdb=" N PHE I4132 " --> pdb=" O PHE I4128 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N GLN I4133 " --> pdb=" O ALA I4129 " (cutoff:3.500A) removed outlier: 4.598A pdb=" N GLU I4134 " --> pdb=" O ASN I4130 " (cutoff:3.500A) Proline residue: I4135 - end of helix Processing helix chain 'I' and resid 4138 through 4155 Proline residue: I4155 - end of helix Processing helix chain 'I' and resid 4157 through 4168 removed outlier: 3.997A pdb=" N ARG I4161 " --> pdb=" O ASP I4157 " (cutoff:3.500A) removed outlier: 4.279A pdb=" N ASN I4162 " --> pdb=" O PRO I4158 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N PHE I4163 " --> pdb=" O ARG I4159 " (cutoff:3.500A) Processing helix chain 'I' and resid 4169 through 4175 Processing helix chain 'I' and resid 4198 through 4207 removed outlier: 3.557A pdb=" N MET I4207 " --> pdb=" O ALA I4203 " (cutoff:3.500A) Processing helix chain 'I' and resid 4208 through 4224 Processing helix chain 'I' and resid 4229 through 4252 Processing helix chain 'I' and resid 4540 through 4559 Processing helix chain 'I' and resid 4560 through 4580 removed outlier: 4.322A pdb=" N PHE I4579 " --> pdb=" O PHE I4575 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N TYR I4580 " --> pdb=" O ILE I4576 " (cutoff:3.500A) Processing helix chain 'I' and resid 4640 through 4683 removed outlier: 3.503A pdb=" N TRP I4644 " --> pdb=" O GLU I4640 " (cutoff:3.500A) removed outlier: 4.374A pdb=" N VAL I4666 " --> pdb=" O ASN I4662 " (cutoff:3.500A) Proline residue: I4667 - end of helix Processing helix chain 'I' and resid 4696 through 4709 removed outlier: 3.903A pdb=" N ARG I4703 " --> pdb=" O GLY I4699 " (cutoff:3.500A) removed outlier: 4.924A pdb=" N LEU I4704 " --> pdb=" O GLN I4700 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N VAL I4705 " --> pdb=" O TRP I4701 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N LEU I4706 " --> pdb=" O ASP I4702 " (cutoff:3.500A) removed outlier: 4.795A pdb=" N ASN I4707 " --> pdb=" O ARG I4703 " (cutoff:3.500A) removed outlier: 4.561A pdb=" N THR I4708 " --> pdb=" O LEU I4704 " (cutoff:3.500A) Proline residue: I4709 - end of helix Processing helix chain 'I' and resid 4719 through 4729 Processing helix chain 'I' and resid 4733 through 4742 Processing helix chain 'I' and resid 4744 through 4754 removed outlier: 4.351A pdb=" N GLU I4749 " --> pdb=" O LEU I4745 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N ILE I4750 " --> pdb=" O ALA I4746 " (cutoff:3.500A) Processing helix chain 'I' and resid 4763 through 4771 removed outlier: 4.078A pdb=" N MET I4769 " --> pdb=" O LEU I4765 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N SER I4770 " --> pdb=" O THR I4766 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N ILE I4771 " --> pdb=" O TRP I4767 " (cutoff:3.500A) Processing helix chain 'I' and resid 4772 through 4787 removed outlier: 5.673A pdb=" N ASN I4787 " --> pdb=" O ILE I4783 " (cutoff:3.500A) Processing helix chain 'I' and resid 4788 through 4805 removed outlier: 3.556A pdb=" N HIS I4803 " --> pdb=" O SER I4799 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N TYR I4804 " --> pdb=" O LEU I4800 " (cutoff:3.500A) Processing helix chain 'I' and resid 4806 through 4820 removed outlier: 4.499A pdb=" N ALA I4810 " --> pdb=" O ASN I4806 " (cutoff:3.500A) removed outlier: 4.662A pdb=" N ALA I4811 " --> pdb=" O PHE I4807 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N HIS I4812 " --> pdb=" O PHE I4808 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N LEU I4813 " --> pdb=" O PHE I4809 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N LEU I4814 " --> pdb=" O ALA I4810 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N ASP I4815 " --> pdb=" O ALA I4811 " (cutoff:3.500A) removed outlier: 4.781A pdb=" N ILE I4816 " --> pdb=" O HIS I4812 " (cutoff:3.500A) removed outlier: 5.228A pdb=" N ALA I4817 " --> pdb=" O LEU I4813 " (cutoff:3.500A) removed outlier: 4.741A pdb=" N MET I4818 " --> pdb=" O LEU I4814 " (cutoff:3.500A) Processing helix chain 'I' and resid 4821 through 4832 removed outlier: 3.809A pdb=" N VAL I4830 " --> pdb=" O ILE I4826 " (cutoff:3.500A) Processing helix chain 'I' and resid 4833 through 4858 Processing helix chain 'I' and resid 4859 through 4864 removed outlier: 4.451A pdb=" N TYR I4863 " --> pdb=" O PHE I4859 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ASN I4864 " --> pdb=" O ARG I4860 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 4859 through 4864' Processing helix chain 'I' and resid 4878 through 4893 removed outlier: 4.401A pdb=" N VAL I4891 " --> pdb=" O MET I4887 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N ARG I4892 " --> pdb=" O TYR I4888 " (cutoff:3.500A) Processing helix chain 'I' and resid 4896 through 4902 removed outlier: 4.300A pdb=" N GLU I4900 " --> pdb=" O GLY I4896 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N GLU I4902 " --> pdb=" O GLY I4898 " (cutoff:3.500A) Processing helix chain 'I' and resid 4909 through 4924 Processing helix chain 'I' and resid 4928 through 4957 Processing helix chain 'I' and resid 4964 through 4970 removed outlier: 3.784A pdb=" N PHE I4968 " --> pdb=" O GLY I4964 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N THR I4970 " --> pdb=" O ASP I4966 " (cutoff:3.500A) Processing helix chain 'I' and resid 4973 through 4981 Processing helix chain 'I' and resid 4984 through 4998 removed outlier: 3.554A pdb=" N TYR I4988 " --> pdb=" O ASN I4984 " (cutoff:3.500A) Processing helix chain 'I' and resid 5004 through 5017 Processing helix chain 'I' and resid 5027 through 5033 Processing helix chain 'I' and resid 904 through 909 removed outlier: 4.061A pdb=" N VAL I 908 " --> pdb=" O PRO I 905 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N ASN I 909 " --> pdb=" O CYS I 906 " (cutoff:3.500A) Processing helix chain 'I' and resid 3688 through 3693 removed outlier: 3.775A pdb=" N GLU I3691 " --> pdb=" O GLU I3688 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N GLU I3692 " --> pdb=" O GLU I3689 " (cutoff:3.500A) Processing helix chain 'I' and resid 4685 through 4690 Processing sheet with id= 1, first strand: chain 'F' and resid 2 through 7 removed outlier: 6.605A pdb=" N ARG F 71 " --> pdb=" O ILE F 7 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N GLN F 70 " --> pdb=" O LEU F 103 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N VAL F 23 " --> pdb=" O LEU F 104 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'H' and resid 2 through 7 removed outlier: 6.605A pdb=" N ARG H 71 " --> pdb=" O ILE H 7 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N GLN H 70 " --> pdb=" O LEU H 103 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N VAL H 23 " --> pdb=" O LEU H 104 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'J' and resid 2 through 7 removed outlier: 6.605A pdb=" N ARG J 71 " --> pdb=" O ILE J 7 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N GLN J 70 " --> pdb=" O LEU J 103 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N VAL J 23 " --> pdb=" O LEU J 104 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'O' and resid 2 through 7 removed outlier: 6.605A pdb=" N ARG O 71 " --> pdb=" O ILE O 7 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N GLN O 70 " --> pdb=" O LEU O 103 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N VAL O 23 " --> pdb=" O LEU O 104 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'A' and resid 47 through 52 removed outlier: 6.442A pdb=" N LYS A 34 " --> pdb=" O THR A 52 " (cutoff:3.500A) removed outlier: 5.202A pdb=" N LEU A 22 " --> pdb=" O LEU A 37 " (cutoff:3.500A) removed outlier: 10.323A pdb=" N ALA A 39 " --> pdb=" O VAL A 20 " (cutoff:3.500A) removed outlier: 13.244A pdb=" N VAL A 20 " --> pdb=" O ALA A 39 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'A' and resid 67 through 70 removed outlier: 6.631A pdb=" N LEU A 108 " --> pdb=" O GLU A 70 " (cutoff:3.500A) removed outlier: 5.405A pdb=" N LEU A 109 " --> pdb=" O LEU A 118 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N MET A 116 " --> pdb=" O HIS A 111 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'A' and resid 148 through 152 Processing sheet with id= 8, first strand: chain 'A' and resid 181 through 184 Processing sheet with id= 9, first strand: chain 'A' and resid 229 through 233 removed outlier: 5.241A pdb=" N VAL A 245 " --> pdb=" O ALA A 376 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'A' and resid 299 through 302 removed outlier: 3.679A pdb=" N ARG A 289 " --> pdb=" O HIS A 284 " (cutoff:3.500A) removed outlier: 5.261A pdb=" N ILE A 282 " --> pdb=" O LEU A 291 " (cutoff:3.500A) removed outlier: 10.222A pdb=" N LEU A 293 " --> pdb=" O LEU A 280 " (cutoff:3.500A) removed outlier: 14.107A pdb=" N LEU A 280 " --> pdb=" O LEU A 293 " (cutoff:3.500A) removed outlier: 8.500A pdb=" N LEU A 259 " --> pdb=" O VAL A 285 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N HIS A 218 " --> pdb=" O LEU A 262 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'A' and resid 314 through 317 Processing sheet with id= 12, first strand: chain 'A' and resid 682 through 686 removed outlier: 3.583A pdb=" N ARG A1646 " --> pdb=" O ILE A1641 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'A' and resid 753 through 758 removed outlier: 3.798A pdb=" N ASP A 742 " --> pdb=" O VAL A 668 " (cutoff:3.500A) removed outlier: 7.821A pdb=" N GLY A 660 " --> pdb=" O LEU A 750 " (cutoff:3.500A) removed outlier: 6.584A pdb=" N LYS A 788 " --> pdb=" O ASP A 669 " (cutoff:3.500A) removed outlier: 5.786A pdb=" N GLY A1625 " --> pdb=" O ALA A1620 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'A' and resid 766 through 769 Processing sheet with id= 15, first strand: chain 'A' and resid 829 through 832 removed outlier: 4.524A pdb=" N TYR A 829 " --> pdb=" O VAL A 840 " (cutoff:3.500A) removed outlier: 4.756A pdb=" N LEU A1202 " --> pdb=" O PRO A 837 " (cutoff:3.500A) removed outlier: 5.295A pdb=" N GLN A1198 " --> pdb=" O GLY A 841 " (cutoff:3.500A) removed outlier: 6.583A pdb=" N VAL A1199 " --> pdb=" O VAL A1095 " (cutoff:3.500A) removed outlier: 5.437A pdb=" N GLY A1086 " --> pdb=" O LEU A1155 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N ASP A1147 " --> pdb=" O ALA A1094 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'A' and resid 936 through 940 removed outlier: 8.187A pdb=" N GLY A 936 " --> pdb=" O PRO A1056 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N HIS A 938 " --> pdb=" O GLU A1054 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N GLY A 940 " --> pdb=" O ASN A1052 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'A' and resid 1005 through 1008 Processing sheet with id= 18, first strand: chain 'A' and resid 1134 through 1137 removed outlier: 7.316A pdb=" N LEU A1120 " --> pdb=" O ARG A1106 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N GLY A1126 " --> pdb=" O MET A1100 " (cutoff:3.500A) removed outlier: 6.869A pdb=" N MET A1100 " --> pdb=" O GLY A1126 " (cutoff:3.500A) removed outlier: 6.680A pdb=" N GLU A1099 " --> pdb=" O GLY A1195 " (cutoff:3.500A) removed outlier: 10.132A pdb=" N VAL A1072 " --> pdb=" O SER A1241 " (cutoff:3.500A) removed outlier: 7.013A pdb=" N SER A1241 " --> pdb=" O VAL A1072 " (cutoff:3.500A) removed outlier: 4.920A pdb=" N ILE A1074 " --> pdb=" O SER A1239 " (cutoff:3.500A) removed outlier: 7.193A pdb=" N THR A1235 " --> pdb=" O GLU A1078 " (cutoff:3.500A) removed outlier: 5.120A pdb=" N THR A1236 " --> pdb=" O MET A1608 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'A' and resid 1243 through 1247 removed outlier: 6.532A pdb=" N GLU A1596 " --> pdb=" O SER A1292 " (cutoff:3.500A) removed outlier: 5.823A pdb=" N PHE A1288 " --> pdb=" O LEU A1600 " (cutoff:3.500A) removed outlier: 14.193A pdb=" N MET A1286 " --> pdb=" O PRO A1602 " (cutoff:3.500A) removed outlier: 4.694A pdb=" N THR A1546 " --> pdb=" O PHE A1297 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'A' and resid 1267 through 1273 removed outlier: 3.910A pdb=" N ILE A1562 " --> pdb=" O LEU A1272 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'A' and resid 1516 through 1522 removed outlier: 3.745A pdb=" N LEU A1526 " --> pdb=" O ASP A1521 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N GLY A1525 " --> pdb=" O VAL A1542 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'A' and resid 2821 through 2825 removed outlier: 3.545A pdb=" N THR A2822 " --> pdb=" O THR A2938 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'A' and resid 4177 through 4184 removed outlier: 4.864A pdb=" N TYR A4177 " --> pdb=" O ILE A4197 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'A' and resid 4581 through 4584 Processing sheet with id= 25, first strand: chain 'B' and resid 47 through 52 removed outlier: 6.441A pdb=" N LYS B 34 " --> pdb=" O THR B 52 " (cutoff:3.500A) removed outlier: 5.202A pdb=" N LEU B 22 " --> pdb=" O LEU B 37 " (cutoff:3.500A) removed outlier: 10.323A pdb=" N ALA B 39 " --> pdb=" O VAL B 20 " (cutoff:3.500A) removed outlier: 13.243A pdb=" N VAL B 20 " --> pdb=" O ALA B 39 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'B' and resid 67 through 70 removed outlier: 6.630A pdb=" N LEU B 108 " --> pdb=" O GLU B 70 " (cutoff:3.500A) removed outlier: 5.404A pdb=" N LEU B 109 " --> pdb=" O LEU B 118 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N MET B 116 " --> pdb=" O HIS B 111 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'B' and resid 148 through 152 Processing sheet with id= 28, first strand: chain 'B' and resid 181 through 184 Processing sheet with id= 29, first strand: chain 'B' and resid 229 through 233 removed outlier: 5.241A pdb=" N VAL B 245 " --> pdb=" O ALA B 376 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'B' and resid 299 through 302 removed outlier: 3.679A pdb=" N ARG B 289 " --> pdb=" O HIS B 284 " (cutoff:3.500A) removed outlier: 5.261A pdb=" N ILE B 282 " --> pdb=" O LEU B 291 " (cutoff:3.500A) removed outlier: 10.222A pdb=" N LEU B 293 " --> pdb=" O LEU B 280 " (cutoff:3.500A) removed outlier: 14.107A pdb=" N LEU B 280 " --> pdb=" O LEU B 293 " (cutoff:3.500A) removed outlier: 8.500A pdb=" N LEU B 259 " --> pdb=" O VAL B 285 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N HIS B 218 " --> pdb=" O LEU B 262 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'B' and resid 314 through 317 Processing sheet with id= 32, first strand: chain 'B' and resid 682 through 686 removed outlier: 3.584A pdb=" N ARG B1646 " --> pdb=" O ILE B1641 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'B' and resid 753 through 758 removed outlier: 3.798A pdb=" N ASP B 742 " --> pdb=" O VAL B 668 " (cutoff:3.500A) removed outlier: 7.821A pdb=" N GLY B 660 " --> pdb=" O LEU B 750 " (cutoff:3.500A) removed outlier: 6.584A pdb=" N LYS B 788 " --> pdb=" O ASP B 669 " (cutoff:3.500A) removed outlier: 5.786A pdb=" N GLY B1625 " --> pdb=" O ALA B1620 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'B' and resid 766 through 769 Processing sheet with id= 35, first strand: chain 'B' and resid 829 through 832 removed outlier: 4.524A pdb=" N TYR B 829 " --> pdb=" O VAL B 840 " (cutoff:3.500A) removed outlier: 4.755A pdb=" N LEU B1202 " --> pdb=" O PRO B 837 " (cutoff:3.500A) removed outlier: 5.295A pdb=" N GLN B1198 " --> pdb=" O GLY B 841 " (cutoff:3.500A) removed outlier: 6.582A pdb=" N VAL B1199 " --> pdb=" O VAL B1095 " (cutoff:3.500A) removed outlier: 5.437A pdb=" N GLY B1086 " --> pdb=" O LEU B1155 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N ASP B1147 " --> pdb=" O ALA B1094 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'B' and resid 936 through 940 removed outlier: 8.187A pdb=" N GLY B 936 " --> pdb=" O PRO B1056 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N HIS B 938 " --> pdb=" O GLU B1054 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N GLY B 940 " --> pdb=" O ASN B1052 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'B' and resid 1005 through 1008 Processing sheet with id= 38, first strand: chain 'B' and resid 1134 through 1137 removed outlier: 7.316A pdb=" N LEU B1120 " --> pdb=" O ARG B1106 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N GLY B1126 " --> pdb=" O MET B1100 " (cutoff:3.500A) removed outlier: 6.869A pdb=" N MET B1100 " --> pdb=" O GLY B1126 " (cutoff:3.500A) removed outlier: 6.680A pdb=" N GLU B1099 " --> pdb=" O GLY B1195 " (cutoff:3.500A) removed outlier: 10.132A pdb=" N VAL B1072 " --> pdb=" O SER B1241 " (cutoff:3.500A) removed outlier: 7.012A pdb=" N SER B1241 " --> pdb=" O VAL B1072 " (cutoff:3.500A) removed outlier: 4.920A pdb=" N ILE B1074 " --> pdb=" O SER B1239 " (cutoff:3.500A) removed outlier: 7.192A pdb=" N THR B1235 " --> pdb=" O GLU B1078 " (cutoff:3.500A) removed outlier: 5.119A pdb=" N THR B1236 " --> pdb=" O MET B1608 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'B' and resid 1243 through 1247 removed outlier: 6.531A pdb=" N GLU B1596 " --> pdb=" O SER B1292 " (cutoff:3.500A) removed outlier: 5.823A pdb=" N PHE B1288 " --> pdb=" O LEU B1600 " (cutoff:3.500A) removed outlier: 14.193A pdb=" N MET B1286 " --> pdb=" O PRO B1602 " (cutoff:3.500A) removed outlier: 4.694A pdb=" N THR B1546 " --> pdb=" O PHE B1297 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'B' and resid 1267 through 1273 removed outlier: 3.910A pdb=" N ILE B1562 " --> pdb=" O LEU B1272 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'B' and resid 1516 through 1522 removed outlier: 3.744A pdb=" N LEU B1526 " --> pdb=" O ASP B1521 " (cutoff:3.500A) removed outlier: 4.859A pdb=" N GLY B1525 " --> pdb=" O VAL B1542 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'B' and resid 2821 through 2825 removed outlier: 3.545A pdb=" N THR B2822 " --> pdb=" O THR B2938 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'B' and resid 4177 through 4184 removed outlier: 4.863A pdb=" N TYR B4177 " --> pdb=" O ILE B4197 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'B' and resid 4581 through 4584 Processing sheet with id= 45, first strand: chain 'G' and resid 47 through 52 removed outlier: 6.442A pdb=" N LYS G 34 " --> pdb=" O THR G 52 " (cutoff:3.500A) removed outlier: 5.202A pdb=" N LEU G 22 " --> pdb=" O LEU G 37 " (cutoff:3.500A) removed outlier: 10.323A pdb=" N ALA G 39 " --> pdb=" O VAL G 20 " (cutoff:3.500A) removed outlier: 13.243A pdb=" N VAL G 20 " --> pdb=" O ALA G 39 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'G' and resid 67 through 70 removed outlier: 6.630A pdb=" N LEU G 108 " --> pdb=" O GLU G 70 " (cutoff:3.500A) removed outlier: 5.405A pdb=" N LEU G 109 " --> pdb=" O LEU G 118 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N MET G 116 " --> pdb=" O HIS G 111 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'G' and resid 148 through 152 Processing sheet with id= 48, first strand: chain 'G' and resid 181 through 184 Processing sheet with id= 49, first strand: chain 'G' and resid 229 through 233 removed outlier: 5.241A pdb=" N VAL G 245 " --> pdb=" O ALA G 376 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'G' and resid 299 through 302 removed outlier: 3.679A pdb=" N ARG G 289 " --> pdb=" O HIS G 284 " (cutoff:3.500A) removed outlier: 5.261A pdb=" N ILE G 282 " --> pdb=" O LEU G 291 " (cutoff:3.500A) removed outlier: 10.222A pdb=" N LEU G 293 " --> pdb=" O LEU G 280 " (cutoff:3.500A) removed outlier: 14.106A pdb=" N LEU G 280 " --> pdb=" O LEU G 293 " (cutoff:3.500A) removed outlier: 8.501A pdb=" N LEU G 259 " --> pdb=" O VAL G 285 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N HIS G 218 " --> pdb=" O LEU G 262 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'G' and resid 314 through 317 Processing sheet with id= 52, first strand: chain 'G' and resid 682 through 686 removed outlier: 3.583A pdb=" N ARG G1646 " --> pdb=" O ILE G1641 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'G' and resid 753 through 758 removed outlier: 3.799A pdb=" N ASP G 742 " --> pdb=" O VAL G 668 " (cutoff:3.500A) removed outlier: 7.821A pdb=" N GLY G 660 " --> pdb=" O LEU G 750 " (cutoff:3.500A) removed outlier: 6.585A pdb=" N LYS G 788 " --> pdb=" O ASP G 669 " (cutoff:3.500A) removed outlier: 5.785A pdb=" N GLY G1625 " --> pdb=" O ALA G1620 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'G' and resid 766 through 769 Processing sheet with id= 55, first strand: chain 'G' and resid 829 through 832 removed outlier: 4.524A pdb=" N TYR G 829 " --> pdb=" O VAL G 840 " (cutoff:3.500A) removed outlier: 4.755A pdb=" N LEU G1202 " --> pdb=" O PRO G 837 " (cutoff:3.500A) removed outlier: 5.295A pdb=" N GLN G1198 " --> pdb=" O GLY G 841 " (cutoff:3.500A) removed outlier: 6.582A pdb=" N VAL G1199 " --> pdb=" O VAL G1095 " (cutoff:3.500A) removed outlier: 5.437A pdb=" N GLY G1086 " --> pdb=" O LEU G1155 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N ASP G1147 " --> pdb=" O ALA G1094 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'G' and resid 936 through 940 removed outlier: 8.187A pdb=" N GLY G 936 " --> pdb=" O PRO G1056 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N HIS G 938 " --> pdb=" O GLU G1054 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N GLY G 940 " --> pdb=" O ASN G1052 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'G' and resid 1005 through 1008 Processing sheet with id= 58, first strand: chain 'G' and resid 1134 through 1137 removed outlier: 7.316A pdb=" N LEU G1120 " --> pdb=" O ARG G1106 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N GLY G1126 " --> pdb=" O MET G1100 " (cutoff:3.500A) removed outlier: 6.870A pdb=" N MET G1100 " --> pdb=" O GLY G1126 " (cutoff:3.500A) removed outlier: 6.681A pdb=" N GLU G1099 " --> pdb=" O GLY G1195 " (cutoff:3.500A) removed outlier: 10.132A pdb=" N VAL G1072 " --> pdb=" O SER G1241 " (cutoff:3.500A) removed outlier: 7.013A pdb=" N SER G1241 " --> pdb=" O VAL G1072 " (cutoff:3.500A) removed outlier: 4.920A pdb=" N ILE G1074 " --> pdb=" O SER G1239 " (cutoff:3.500A) removed outlier: 7.192A pdb=" N THR G1235 " --> pdb=" O GLU G1078 " (cutoff:3.500A) removed outlier: 5.120A pdb=" N THR G1236 " --> pdb=" O MET G1608 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'G' and resid 1243 through 1247 removed outlier: 6.531A pdb=" N GLU G1596 " --> pdb=" O SER G1292 " (cutoff:3.500A) removed outlier: 5.824A pdb=" N PHE G1288 " --> pdb=" O LEU G1600 " (cutoff:3.500A) removed outlier: 14.193A pdb=" N MET G1286 " --> pdb=" O PRO G1602 " (cutoff:3.500A) removed outlier: 4.694A pdb=" N THR G1546 " --> pdb=" O PHE G1297 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'G' and resid 1267 through 1273 removed outlier: 3.910A pdb=" N ILE G1562 " --> pdb=" O LEU G1272 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'G' and resid 1516 through 1522 removed outlier: 3.745A pdb=" N LEU G1526 " --> pdb=" O ASP G1521 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N GLY G1525 " --> pdb=" O VAL G1542 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'G' and resid 2821 through 2825 removed outlier: 3.545A pdb=" N THR G2822 " --> pdb=" O THR G2938 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'G' and resid 4177 through 4184 removed outlier: 4.864A pdb=" N TYR G4177 " --> pdb=" O ILE G4197 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'G' and resid 4581 through 4584 Processing sheet with id= 65, first strand: chain 'I' and resid 47 through 52 removed outlier: 6.441A pdb=" N LYS I 34 " --> pdb=" O THR I 52 " (cutoff:3.500A) removed outlier: 5.202A pdb=" N LEU I 22 " --> pdb=" O LEU I 37 " (cutoff:3.500A) removed outlier: 10.323A pdb=" N ALA I 39 " --> pdb=" O VAL I 20 " (cutoff:3.500A) removed outlier: 13.243A pdb=" N VAL I 20 " --> pdb=" O ALA I 39 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'I' and resid 67 through 70 removed outlier: 6.631A pdb=" N LEU I 108 " --> pdb=" O GLU I 70 " (cutoff:3.500A) removed outlier: 5.404A pdb=" N LEU I 109 " --> pdb=" O LEU I 118 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N MET I 116 " --> pdb=" O HIS I 111 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'I' and resid 148 through 152 Processing sheet with id= 68, first strand: chain 'I' and resid 181 through 184 Processing sheet with id= 69, first strand: chain 'I' and resid 229 through 233 removed outlier: 5.242A pdb=" N VAL I 245 " --> pdb=" O ALA I 376 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'I' and resid 299 through 302 removed outlier: 3.679A pdb=" N ARG I 289 " --> pdb=" O HIS I 284 " (cutoff:3.500A) removed outlier: 5.261A pdb=" N ILE I 282 " --> pdb=" O LEU I 291 " (cutoff:3.500A) removed outlier: 10.222A pdb=" N LEU I 293 " --> pdb=" O LEU I 280 " (cutoff:3.500A) removed outlier: 14.107A pdb=" N LEU I 280 " --> pdb=" O LEU I 293 " (cutoff:3.500A) removed outlier: 8.501A pdb=" N LEU I 259 " --> pdb=" O VAL I 285 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N HIS I 218 " --> pdb=" O LEU I 262 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'I' and resid 314 through 317 Processing sheet with id= 72, first strand: chain 'I' and resid 682 through 686 removed outlier: 3.583A pdb=" N ARG I1646 " --> pdb=" O ILE I1641 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'I' and resid 753 through 758 removed outlier: 3.798A pdb=" N ASP I 742 " --> pdb=" O VAL I 668 " (cutoff:3.500A) removed outlier: 7.820A pdb=" N GLY I 660 " --> pdb=" O LEU I 750 " (cutoff:3.500A) removed outlier: 6.584A pdb=" N LYS I 788 " --> pdb=" O ASP I 669 " (cutoff:3.500A) removed outlier: 5.786A pdb=" N GLY I1625 " --> pdb=" O ALA I1620 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'I' and resid 766 through 769 Processing sheet with id= 75, first strand: chain 'I' and resid 829 through 832 removed outlier: 4.524A pdb=" N TYR I 829 " --> pdb=" O VAL I 840 " (cutoff:3.500A) removed outlier: 4.756A pdb=" N LEU I1202 " --> pdb=" O PRO I 837 " (cutoff:3.500A) removed outlier: 5.295A pdb=" N GLN I1198 " --> pdb=" O GLY I 841 " (cutoff:3.500A) removed outlier: 6.583A pdb=" N VAL I1199 " --> pdb=" O VAL I1095 " (cutoff:3.500A) removed outlier: 5.436A pdb=" N GLY I1086 " --> pdb=" O LEU I1155 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N ASP I1147 " --> pdb=" O ALA I1094 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'I' and resid 936 through 940 removed outlier: 8.187A pdb=" N GLY I 936 " --> pdb=" O PRO I1056 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N HIS I 938 " --> pdb=" O GLU I1054 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N GLY I 940 " --> pdb=" O ASN I1052 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'I' and resid 1005 through 1008 Processing sheet with id= 78, first strand: chain 'I' and resid 1134 through 1137 removed outlier: 7.316A pdb=" N LEU I1120 " --> pdb=" O ARG I1106 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N GLY I1126 " --> pdb=" O MET I1100 " (cutoff:3.500A) removed outlier: 6.869A pdb=" N MET I1100 " --> pdb=" O GLY I1126 " (cutoff:3.500A) removed outlier: 6.681A pdb=" N GLU I1099 " --> pdb=" O GLY I1195 " (cutoff:3.500A) removed outlier: 10.132A pdb=" N VAL I1072 " --> pdb=" O SER I1241 " (cutoff:3.500A) removed outlier: 7.012A pdb=" N SER I1241 " --> pdb=" O VAL I1072 " (cutoff:3.500A) removed outlier: 4.920A pdb=" N ILE I1074 " --> pdb=" O SER I1239 " (cutoff:3.500A) removed outlier: 7.193A pdb=" N THR I1235 " --> pdb=" O GLU I1078 " (cutoff:3.500A) removed outlier: 5.120A pdb=" N THR I1236 " --> pdb=" O MET I1608 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain 'I' and resid 1243 through 1247 removed outlier: 6.532A pdb=" N GLU I1596 " --> pdb=" O SER I1292 " (cutoff:3.500A) removed outlier: 5.823A pdb=" N PHE I1288 " --> pdb=" O LEU I1600 " (cutoff:3.500A) removed outlier: 14.194A pdb=" N MET I1286 " --> pdb=" O PRO I1602 " (cutoff:3.500A) removed outlier: 4.694A pdb=" N THR I1546 " --> pdb=" O PHE I1297 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 'I' and resid 1267 through 1273 removed outlier: 3.910A pdb=" N ILE I1562 " --> pdb=" O LEU I1272 " (cutoff:3.500A) Processing sheet with id= 81, first strand: chain 'I' and resid 1516 through 1522 removed outlier: 3.746A pdb=" N LEU I1526 " --> pdb=" O ASP I1521 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N GLY I1525 " --> pdb=" O VAL I1542 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 'I' and resid 2821 through 2825 removed outlier: 3.546A pdb=" N THR I2822 " --> pdb=" O THR I2938 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain 'I' and resid 4177 through 4184 removed outlier: 4.864A pdb=" N TYR I4177 " --> pdb=" O ILE I4197 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain 'I' and resid 4581 through 4584 7499 hydrogen bonds defined for protein. 22361 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: 103.58 Time building geometry restraints manager: 47.88 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.17 - 1.30: 25092 1.30 - 1.43: 39627 1.43 - 1.56: 86406 1.56 - 1.69: 95 1.69 - 1.82: 1612 Bond restraints: 152832 Sorted by residual: bond pdb=" C31 L9R A5307 " pdb=" O2 L9R A5307 " ideal model delta sigma weight residual 1.335 1.440 -0.105 2.00e-02 2.50e+03 2.75e+01 bond pdb=" C31 L9R B5307 " pdb=" O2 L9R B5307 " ideal model delta sigma weight residual 1.335 1.440 -0.105 2.00e-02 2.50e+03 2.75e+01 bond pdb=" C31 L9R G5108 " pdb=" O2 L9R G5108 " ideal model delta sigma weight residual 1.335 1.440 -0.105 2.00e-02 2.50e+03 2.75e+01 bond pdb=" C31 L9R I5108 " pdb=" O2 L9R I5108 " ideal model delta sigma weight residual 1.335 1.440 -0.105 2.00e-02 2.50e+03 2.75e+01 bond pdb=" C31 L9R A5308 " pdb=" O2 L9R A5308 " ideal model delta sigma weight residual 1.335 1.439 -0.104 2.00e-02 2.50e+03 2.68e+01 ... (remaining 152827 not shown) Histogram of bond angle deviations from ideal: 99.73 - 108.09: 6930 108.09 - 116.45: 96122 116.45 - 124.81: 101277 124.81 - 133.17: 2359 133.17 - 141.52: 272 Bond angle restraints: 206960 Sorted by residual: angle pdb=" N PHE G4920 " pdb=" CA PHE G4920 " pdb=" C PHE G4920 " ideal model delta sigma weight residual 112.23 105.17 7.06 1.26e+00 6.30e-01 3.14e+01 angle pdb=" N PHE I4920 " pdb=" CA PHE I4920 " pdb=" C PHE I4920 " ideal model delta sigma weight residual 112.23 105.20 7.03 1.26e+00 6.30e-01 3.12e+01 angle pdb=" N PHE A4920 " pdb=" CA PHE A4920 " pdb=" C PHE A4920 " ideal model delta sigma weight residual 112.23 105.20 7.03 1.26e+00 6.30e-01 3.11e+01 angle pdb=" N PHE B4920 " pdb=" CA PHE B4920 " pdb=" C PHE B4920 " ideal model delta sigma weight residual 112.23 105.23 7.00 1.26e+00 6.30e-01 3.09e+01 angle pdb=" C14 CFF I5105 " pdb=" N7 CFF I5105 " pdb=" C8 CFF I5105 " ideal model delta sigma weight residual 126.68 110.47 16.21 3.00e+00 1.11e-01 2.92e+01 ... (remaining 206955 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 27.82: 90128 27.82 - 55.64: 2216 55.64 - 83.47: 176 83.47 - 111.29: 36 111.29 - 139.11: 8 Dihedral angle restraints: 92564 sinusoidal: 38348 harmonic: 54216 Sorted by residual: dihedral pdb=" CB CYS G3170 " pdb=" SG CYS G3170 " pdb=" SG CYS G3240 " pdb=" CB CYS G3240 " ideal model delta sinusoidal sigma weight residual -86.00 -122.48 36.48 1 1.00e+01 1.00e-02 1.88e+01 dihedral pdb=" CB CYS I3170 " pdb=" SG CYS I3170 " pdb=" SG CYS I3240 " pdb=" CB CYS I3240 " ideal model delta sinusoidal sigma weight residual -86.00 -122.47 36.47 1 1.00e+01 1.00e-02 1.88e+01 dihedral pdb=" CB CYS A3170 " pdb=" SG CYS A3170 " pdb=" SG CYS A3240 " pdb=" CB CYS A3240 " ideal model delta sinusoidal sigma weight residual -86.00 -122.46 36.46 1 1.00e+01 1.00e-02 1.88e+01 ... (remaining 92561 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.064: 20490 0.064 - 0.128: 1974 0.128 - 0.191: 112 0.191 - 0.255: 48 0.255 - 0.319: 12 Chirality restraints: 22636 Sorted by residual: chirality pdb=" CB VAL A4914 " pdb=" CA VAL A4914 " pdb=" CG1 VAL A4914 " pdb=" CG2 VAL A4914 " both_signs ideal model delta sigma weight residual False -2.63 -2.31 -0.32 2.00e-01 2.50e+01 2.54e+00 chirality pdb=" CB VAL G4914 " pdb=" CA VAL G4914 " pdb=" CG1 VAL G4914 " pdb=" CG2 VAL G4914 " both_signs ideal model delta sigma weight residual False -2.63 -2.31 -0.32 2.00e-01 2.50e+01 2.53e+00 chirality pdb=" CB VAL B4914 " pdb=" CA VAL B4914 " pdb=" CG1 VAL B4914 " pdb=" CG2 VAL B4914 " both_signs ideal model delta sigma weight residual False -2.63 -2.31 -0.32 2.00e-01 2.50e+01 2.52e+00 ... (remaining 22633 not shown) Planarity restraints: 26860 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C VAL A1022 " 0.032 5.00e-02 4.00e+02 4.90e-02 3.85e+00 pdb=" N PRO A1023 " -0.085 5.00e-02 4.00e+02 pdb=" CA PRO A1023 " 0.025 5.00e-02 4.00e+02 pdb=" CD PRO A1023 " 0.027 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C VAL G1022 " 0.032 5.00e-02 4.00e+02 4.89e-02 3.83e+00 pdb=" N PRO G1023 " -0.085 5.00e-02 4.00e+02 pdb=" CA PRO G1023 " 0.025 5.00e-02 4.00e+02 pdb=" CD PRO G1023 " 0.027 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C VAL B1022 " 0.032 5.00e-02 4.00e+02 4.89e-02 3.83e+00 pdb=" N PRO B1023 " -0.085 5.00e-02 4.00e+02 pdb=" CA PRO B1023 " 0.025 5.00e-02 4.00e+02 pdb=" CD PRO B1023 " 0.027 5.00e-02 4.00e+02 ... (remaining 26857 not shown) Histogram of nonbonded interaction distances: 2.15 - 2.70: 3553 2.70 - 3.25: 153459 3.25 - 3.80: 245480 3.80 - 4.35: 331653 4.35 - 4.90: 531859 Nonbonded interactions: 1266004 Sorted by model distance: nonbonded pdb=" OG SER B2309 " pdb=" O ILE B2321 " model vdw 2.154 2.440 nonbonded pdb=" OG SER A2309 " pdb=" O ILE A2321 " model vdw 2.155 2.440 nonbonded pdb=" OG SER I2309 " pdb=" O ILE I2321 " model vdw 2.155 2.440 nonbonded pdb=" OG SER G2309 " pdb=" O ILE G2321 " model vdw 2.155 2.440 nonbonded pdb=" O GLN I 56 " pdb=" OG1 THR I 309 " model vdw 2.188 2.440 ... (remaining 1265999 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' and (resid 10 through 1230 or resid 1232 through 1742 or resid 1744 t \ hrough 2099 or resid 2101 through 2267 or resid 2269 through 2368 or resid 2370 \ through 2583 or resid 2585 through 2611 or resid 2613 through 2869 or resid 2871 \ through 3421 or resid 3423 through 5037 or resid 5308)) selection = (chain 'B' and (resid 10 through 1230 or resid 1232 through 1742 or resid 1744 t \ hrough 2099 or resid 2101 through 2267 or resid 2269 through 2368 or resid 2370 \ through 2583 or resid 2585 through 2611 or resid 2613 through 2869 or resid 2871 \ through 3421 or resid 3423 through 5037 or resid 5308)) selection = (chain 'G' and (resid 10 through 1230 or resid 1232 through 1742 or resid 1744 t \ hrough 2099 or resid 2101 through 2267 or resid 2269 through 2368 or resid 2370 \ through 2583 or resid 2585 through 2611 or resid 2613 through 2869 or resid 2871 \ through 3421 or resid 3423 through 5037 or resid 5108)) selection = (chain 'I' and (resid 10 through 1230 or resid 1232 through 1742 or resid 1744 t \ hrough 2099 or resid 2101 through 2267 or resid 2269 through 2368 or resid 2370 \ through 2583 or resid 2585 through 2611 or resid 2613 through 2869 or resid 2871 \ through 3421 or resid 3423 through 5037 or resid 5108)) } ncs_group { reference = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'K' } ncs_group { reference = chain 'F' selection = chain 'H' selection = chain 'J' selection = chain 'O' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.50 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: 7.060 Set stop_for_unknowns flag: 0.010 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.680 Construct map_model_manager: 0.120 Extract box with map and model: 31.240 Check model and map are aligned: 1.590 Set scattering table: 1.030 Process input model: 467.450 Find NCS groups from input model: 12.940 Set up NCS constraints: 1.190 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.030 Load rotamer database and sin/cos tables:10.960 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 534.300 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8108 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 : 0.003 0.105 152832 Z= 0.214 Angle : 0.559 16.210 206960 Z= 0.307 Chirality : 0.040 0.319 22636 Planarity : 0.003 0.049 26860 Dihedral : 11.403 139.109 57548 Min Nonbonded Distance : 2.154 Molprobity Statistics. All-atom Clashscore : 5.22 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.48 % Favored : 97.52 % Rotamer: Outliers : 1.90 % Allowed : 4.66 % Favored : 93.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.88 % 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: 1.19 (0.06), residues: 18548 helix: 1.48 (0.05), residues: 9340 sheet: 0.43 (0.13), residues: 1824 loop : 0.12 (0.08), residues: 7384 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A1069 HIS 0.005 0.001 HIS A4803 PHE 0.023 0.001 PHE G4916 TYR 0.018 0.001 TYR I4795 ARG 0.007 0.000 ARG G4913 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37096 Ramachandran restraints generated. 18548 Oldfield, 0 Emsley, 18548 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37096 Ramachandran restraints generated. 18548 Oldfield, 0 Emsley, 18548 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1354 residues out of total 16152 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 304 poor density : 1050 time to evaluate : 12.348 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: K 53 ASN cc_start: 0.8767 (m110) cc_final: 0.8422 (m110) REVERT: K 71 MET cc_start: 0.8250 (ttm) cc_final: 0.7866 (ttp) REVERT: K 100 ILE cc_start: 0.8270 (mt) cc_final: 0.8051 (mt) REVERT: K 101 SER cc_start: 0.7998 (m) cc_final: 0.7731 (p) REVERT: K 135 GLN cc_start: 0.8634 (mt0) cc_final: 0.8177 (mt0) REVERT: K 144 MET cc_start: 0.8211 (tmm) cc_final: 0.7893 (ppp) REVERT: F 3 GLN cc_start: 0.7938 (tt0) cc_final: 0.7648 (tt0) REVERT: F 77 SER cc_start: 0.8604 (p) cc_final: 0.8378 (p) REVERT: F 79 ASP cc_start: 0.8349 (OUTLIER) cc_final: 0.7994 (p0) REVERT: D 51 MET cc_start: 0.8023 (ptm) cc_final: 0.7800 (ptm) REVERT: D 71 MET cc_start: 0.8221 (ttm) cc_final: 0.7947 (ttp) REVERT: D 100 ILE cc_start: 0.8246 (mt) cc_final: 0.8008 (mm) REVERT: D 121 VAL cc_start: 0.8495 (p) cc_final: 0.8098 (t) REVERT: D 135 GLN cc_start: 0.8577 (mt0) cc_final: 0.8041 (mt0) REVERT: E 49 GLN cc_start: 0.8835 (mm-40) cc_final: 0.7887 (mm-40) REVERT: E 53 ASN cc_start: 0.8766 (m110) cc_final: 0.7974 (m110) REVERT: E 71 MET cc_start: 0.8327 (ttm) cc_final: 0.8031 (ttp) REVERT: E 100 ILE cc_start: 0.7886 (mt) cc_final: 0.7570 (mm) REVERT: E 135 GLN cc_start: 0.8623 (mt0) cc_final: 0.8353 (mt0) REVERT: E 137 ASN cc_start: 0.7712 (p0) cc_final: 0.7415 (p0) REVERT: E 144 MET cc_start: 0.8264 (tmm) cc_final: 0.7986 (ppp) REVERT: C -1 HIS cc_start: 0.6055 (m-70) cc_final: 0.5735 (m-70) REVERT: C 3 GLN cc_start: 0.8449 (mm110) cc_final: 0.8203 (mp10) REVERT: C 30 LYS cc_start: 0.8857 (OUTLIER) cc_final: 0.8614 (mppt) REVERT: C 49 GLN cc_start: 0.8821 (mm-40) cc_final: 0.7897 (mm-40) REVERT: C 53 ASN cc_start: 0.8813 (m110) cc_final: 0.7923 (m110) REVERT: C 71 MET cc_start: 0.8366 (ttm) cc_final: 0.8137 (ttp) REVERT: C 107 HIS cc_start: 0.8190 (t-90) cc_final: 0.7877 (t-170) REVERT: C 135 GLN cc_start: 0.8499 (mt0) cc_final: 0.8053 (mt0) REVERT: C 137 ASN cc_start: 0.7196 (p0) cc_final: 0.6871 (p0) REVERT: A 882 TRP cc_start: 0.7132 (OUTLIER) cc_final: 0.5503 (t-100) REVERT: A 945 LYS cc_start: 0.6968 (OUTLIER) cc_final: 0.6432 (pptt) REVERT: A 950 LEU cc_start: 0.3209 (OUTLIER) cc_final: 0.2358 (tt) REVERT: A 951 LYS cc_start: 0.7485 (OUTLIER) cc_final: 0.6862 (mppt) REVERT: A 961 MET cc_start: 0.4252 (OUTLIER) cc_final: 0.3843 (pmm) REVERT: A 984 LEU cc_start: 0.9071 (OUTLIER) cc_final: 0.8743 (tt) REVERT: A 2198 MET cc_start: 0.8762 (mmp) cc_final: 0.8543 (mmp) REVERT: A 3112 LEU cc_start: 0.7257 (OUTLIER) cc_final: 0.6946 (mt) REVERT: A 3636 PHE cc_start: 0.8834 (m-80) cc_final: 0.8624 (m-80) REVERT: A 4122 MET cc_start: 0.8630 (mmm) cc_final: 0.8416 (mmm) REVERT: B 882 TRP cc_start: 0.6925 (OUTLIER) cc_final: 0.5461 (t-100) REVERT: B 945 LYS cc_start: 0.6579 (OUTLIER) cc_final: 0.6200 (pptt) REVERT: B 2932 MET cc_start: 0.5066 (pmm) cc_final: 0.4842 (pmm) REVERT: B 3112 LEU cc_start: 0.7203 (OUTLIER) cc_final: 0.6972 (mt) REVERT: G 924 MET cc_start: 0.8497 (mmm) cc_final: 0.8262 (mpt) REVERT: G 945 LYS cc_start: 0.6533 (OUTLIER) cc_final: 0.6057 (pptt) REVERT: G 961 MET cc_start: 0.4396 (OUTLIER) cc_final: 0.4048 (pmm) REVERT: G 984 LEU cc_start: 0.8932 (OUTLIER) cc_final: 0.8650 (tt) REVERT: G 3112 LEU cc_start: 0.7167 (OUTLIER) cc_final: 0.6897 (mt) REVERT: G 3636 PHE cc_start: 0.8878 (m-80) cc_final: 0.8632 (m-80) REVERT: G 3756 LYS cc_start: 0.8209 (OUTLIER) cc_final: 0.7827 (mtmm) REVERT: G 4184 MET cc_start: 0.8539 (tpp) cc_final: 0.8256 (tpp) REVERT: G 4629 TYR cc_start: 0.8059 (m-80) cc_final: 0.7594 (m-80) REVERT: G 4796 MET cc_start: 0.8039 (OUTLIER) cc_final: 0.7794 (tpt) REVERT: G 4887 MET cc_start: 0.8495 (mmm) cc_final: 0.8270 (mmt) REVERT: I 945 LYS cc_start: 0.6860 (OUTLIER) cc_final: 0.6495 (pptt) REVERT: I 3112 LEU cc_start: 0.7112 (OUTLIER) cc_final: 0.6905 (mt) REVERT: I 3652 MET cc_start: 0.8952 (mtt) cc_final: 0.8662 (mtp) REVERT: I 4839 MET cc_start: 0.8022 (mmm) cc_final: 0.7778 (mmm) REVERT: H 3 GLN cc_start: 0.7882 (tt0) cc_final: 0.7325 (tt0) REVERT: H 35 LYS cc_start: 0.8985 (ttpt) cc_final: 0.8686 (tttt) REVERT: H 54 GLU cc_start: 0.8458 (mt-10) cc_final: 0.8233 (mt-10) REVERT: H 79 ASP cc_start: 0.8252 (OUTLIER) cc_final: 0.7949 (p0) REVERT: J 17 LYS cc_start: 0.8734 (OUTLIER) cc_final: 0.8511 (ptmt) REVERT: J 35 LYS cc_start: 0.9028 (ttpt) cc_final: 0.8719 (tttt) REVERT: J 79 ASP cc_start: 0.8278 (OUTLIER) cc_final: 0.8032 (p0) REVERT: O 3 GLN cc_start: 0.8053 (tt0) cc_final: 0.7477 (tt0) REVERT: O 17 LYS cc_start: 0.8592 (OUTLIER) cc_final: 0.8387 (ptmt) REVERT: O 50 LEU cc_start: 0.8424 (mt) cc_final: 0.7958 (mt) REVERT: O 52 LYS cc_start: 0.8650 (mmtm) cc_final: 0.8403 (mptt) outliers start: 304 outliers final: 53 residues processed: 1301 average time/residue: 2.2284 time to fit residues: 4149.7280 Evaluate side-chains 1056 residues out of total 16152 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 77 poor density : 979 time to evaluate : 12.167 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 79 ASP Chi-restraints excluded: chain C residue 30 LYS Chi-restraints excluded: chain A residue 869 ARG Chi-restraints excluded: chain A residue 882 TRP Chi-restraints excluded: chain A residue 898 ASP Chi-restraints excluded: chain A residue 911 HIS Chi-restraints excluded: chain A residue 945 LYS Chi-restraints excluded: chain A residue 950 LEU Chi-restraints excluded: chain A residue 951 LYS Chi-restraints excluded: chain A residue 958 THR Chi-restraints excluded: chain A residue 959 TYR Chi-restraints excluded: chain A residue 961 MET Chi-restraints excluded: chain A residue 984 LEU Chi-restraints excluded: chain A residue 1021 LEU Chi-restraints excluded: chain A residue 2482 ASP Chi-restraints excluded: chain A residue 2666 VAL Chi-restraints excluded: chain A residue 2803 GLU Chi-restraints excluded: chain A residue 3112 LEU Chi-restraints excluded: chain A residue 3296 LEU Chi-restraints excluded: chain A residue 3639 THR Chi-restraints excluded: chain A residue 4861 LYS Chi-restraints excluded: chain A residue 4911 LEU Chi-restraints excluded: chain B residue 862 VAL Chi-restraints excluded: chain B residue 869 ARG Chi-restraints excluded: chain B residue 882 TRP Chi-restraints excluded: chain B residue 898 ASP Chi-restraints excluded: chain B residue 911 HIS Chi-restraints excluded: chain B residue 945 LYS Chi-restraints excluded: chain B residue 951 LYS Chi-restraints excluded: chain B residue 959 TYR Chi-restraints excluded: chain B residue 961 MET Chi-restraints excluded: chain B residue 1021 LEU Chi-restraints excluded: chain B residue 2482 ASP Chi-restraints excluded: chain B residue 2666 VAL Chi-restraints excluded: chain B residue 2803 GLU Chi-restraints excluded: chain B residue 3112 LEU Chi-restraints excluded: chain B residue 3296 LEU Chi-restraints excluded: chain B residue 3639 THR Chi-restraints excluded: chain B residue 4918 ILE Chi-restraints excluded: chain G residue 869 ARG Chi-restraints excluded: chain G residue 882 TRP Chi-restraints excluded: chain G residue 898 ASP Chi-restraints excluded: chain G residue 911 HIS Chi-restraints excluded: chain G residue 945 LYS Chi-restraints excluded: chain G residue 958 THR Chi-restraints excluded: chain G residue 959 TYR Chi-restraints excluded: chain G residue 961 MET Chi-restraints excluded: chain G residue 984 LEU Chi-restraints excluded: chain G residue 1021 LEU Chi-restraints excluded: chain G residue 2482 ASP Chi-restraints excluded: chain G residue 2666 VAL Chi-restraints excluded: chain G residue 2803 GLU Chi-restraints excluded: chain G residue 3112 LEU Chi-restraints excluded: chain G residue 3296 LEU Chi-restraints excluded: chain G residue 3639 THR Chi-restraints excluded: chain G residue 3756 LYS Chi-restraints excluded: chain G residue 4796 MET Chi-restraints excluded: chain G residue 4861 LYS Chi-restraints excluded: chain I residue 862 VAL Chi-restraints excluded: chain I residue 882 TRP Chi-restraints excluded: chain I residue 898 ASP Chi-restraints excluded: chain I residue 911 HIS Chi-restraints excluded: chain I residue 945 LYS Chi-restraints excluded: chain I residue 951 LYS Chi-restraints excluded: chain I residue 959 TYR Chi-restraints excluded: chain I residue 1021 LEU Chi-restraints excluded: chain I residue 2482 ASP Chi-restraints excluded: chain I residue 2666 VAL Chi-restraints excluded: chain I residue 2803 GLU Chi-restraints excluded: chain I residue 3112 LEU Chi-restraints excluded: chain I residue 3639 THR Chi-restraints excluded: chain I residue 3756 LYS Chi-restraints excluded: chain I residue 4911 LEU Chi-restraints excluded: chain H residue 79 ASP Chi-restraints excluded: chain J residue 17 LYS Chi-restraints excluded: chain J residue 79 ASP Chi-restraints excluded: chain O residue 17 LYS Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1856 random chunks: chunk 1567 optimal weight: 0.0770 chunk 1406 optimal weight: 4.9990 chunk 780 optimal weight: 9.9990 chunk 480 optimal weight: 5.9990 chunk 948 optimal weight: 6.9990 chunk 751 optimal weight: 0.9990 chunk 1454 optimal weight: 7.9990 chunk 562 optimal weight: 5.9990 chunk 884 optimal weight: 9.9990 chunk 1082 optimal weight: 1.9990 chunk 1685 optimal weight: 6.9990 overall best weight: 2.8146 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 461 HIS A 938 HIS ** A 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2092 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2127 GLN A2584 HIS B ** A2881 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A2892 GLN A3343 GLN A3506 GLN B 349 GLN B 461 HIS B 938 HIS ** B 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2092 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2127 GLN ** B2515 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2584 HIS B ** B2881 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B3343 GLN B3506 GLN G 349 GLN G 461 HIS G 938 HIS ** G 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2092 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G2127 GLN G2487 GLN ** G2515 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G2584 HIS B ** G2881 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G2892 GLN G3343 GLN ** G4009 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 461 HIS I 938 HIS ** I 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2092 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I2127 GLN ** I2515 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I2584 HIS B ** I2881 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I2892 GLN I3343 GLN I3506 GLN H 65 GLN J 65 GLN Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8120 moved from start: 0.1127 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.055 152832 Z= 0.273 Angle : 0.564 11.702 206960 Z= 0.291 Chirality : 0.042 0.191 22636 Planarity : 0.005 0.095 26860 Dihedral : 8.043 121.463 21240 Min Nonbonded Distance : 2.094 Molprobity Statistics. All-atom Clashscore : 7.30 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.75 % Favored : 97.25 % Rotamer: Outliers : 1.37 % Allowed : 7.38 % Favored : 91.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.88 % 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: 1.44 (0.06), residues: 18548 helix: 1.82 (0.05), residues: 9428 sheet: 0.29 (0.12), residues: 1856 loop : 0.09 (0.08), residues: 7264 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP G2966 HIS 0.012 0.001 HIS B3771 PHE 0.043 0.002 PHE G2973 TYR 0.020 0.002 TYR E 138 ARG 0.014 0.001 ARG G4188 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37096 Ramachandran restraints generated. 18548 Oldfield, 0 Emsley, 18548 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37096 Ramachandran restraints generated. 18548 Oldfield, 0 Emsley, 18548 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1233 residues out of total 16152 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 218 poor density : 1015 time to evaluate : 12.584 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: K 3 GLN cc_start: 0.8234 (mp10) cc_final: 0.7939 (mp10) REVERT: K 53 ASN cc_start: 0.8694 (m110) cc_final: 0.8474 (m110) REVERT: K 101 SER cc_start: 0.8083 (m) cc_final: 0.7797 (p) REVERT: K 124 MET cc_start: 0.8809 (pmm) cc_final: 0.8500 (pmm) REVERT: K 135 GLN cc_start: 0.8635 (mt0) cc_final: 0.8203 (mt0) REVERT: F 49 MET cc_start: 0.8025 (OUTLIER) cc_final: 0.7756 (ttm) REVERT: D 49 GLN cc_start: 0.8693 (mm-40) cc_final: 0.8253 (mm-40) REVERT: D 53 ASN cc_start: 0.8472 (m110) cc_final: 0.8106 (m-40) REVERT: D 71 MET cc_start: 0.8181 (ttm) cc_final: 0.7905 (ttp) REVERT: D 100 ILE cc_start: 0.8173 (mt) cc_final: 0.7915 (mm) REVERT: D 121 VAL cc_start: 0.8501 (p) cc_final: 0.8200 (t) REVERT: D 135 GLN cc_start: 0.8639 (mt0) cc_final: 0.8041 (mt0) REVERT: E 3 GLN cc_start: 0.8414 (mp10) cc_final: 0.8174 (mp10) REVERT: E 49 GLN cc_start: 0.8896 (mm-40) cc_final: 0.8512 (mm-40) REVERT: E 53 ASN cc_start: 0.8753 (m110) cc_final: 0.8498 (m110) REVERT: E 86 ARG cc_start: 0.7908 (mmm160) cc_final: 0.6789 (mmm160) REVERT: E 100 ILE cc_start: 0.7897 (mt) cc_final: 0.7628 (mm) REVERT: E 135 GLN cc_start: 0.8677 (mt0) cc_final: 0.8359 (mt0) REVERT: C -1 HIS cc_start: 0.6259 (m-70) cc_final: 0.5956 (m-70) REVERT: C 3 GLN cc_start: 0.8458 (mm110) cc_final: 0.8218 (mp10) REVERT: C 49 GLN cc_start: 0.8894 (mm-40) cc_final: 0.8691 (mm-40) REVERT: C 71 MET cc_start: 0.8362 (ttm) cc_final: 0.8101 (ttp) REVERT: C 135 GLN cc_start: 0.8540 (mt0) cc_final: 0.8079 (mt0) REVERT: A 945 LYS cc_start: 0.6932 (OUTLIER) cc_final: 0.6412 (pptt) REVERT: A 1996 ARG cc_start: 0.8176 (mmm160) cc_final: 0.7961 (mmm160) REVERT: A 2173 GLN cc_start: 0.7952 (tm-30) cc_final: 0.7708 (tm-30) REVERT: A 2932 MET cc_start: 0.5769 (ptp) cc_final: 0.4940 (pp-130) REVERT: A 3112 LEU cc_start: 0.7306 (OUTLIER) cc_final: 0.7060 (mt) REVERT: A 4122 MET cc_start: 0.8644 (mmm) cc_final: 0.8384 (mmm) REVERT: B 924 MET cc_start: 0.7060 (mpt) cc_final: 0.6841 (pp-130) REVERT: B 945 LYS cc_start: 0.6574 (OUTLIER) cc_final: 0.6229 (pptt) REVERT: B 960 MET cc_start: 0.5035 (mmm) cc_final: 0.4771 (mmm) REVERT: B 984 LEU cc_start: 0.9216 (tt) cc_final: 0.8960 (tt) REVERT: B 3112 LEU cc_start: 0.7302 (OUTLIER) cc_final: 0.7071 (mt) REVERT: B 3758 MET cc_start: 0.8358 (tpp) cc_final: 0.8151 (mmm) REVERT: B 4989 MET cc_start: 0.8251 (tmm) cc_final: 0.7842 (tpp) REVERT: G 322 LYS cc_start: 0.8547 (OUTLIER) cc_final: 0.8176 (mmpt) REVERT: G 924 MET cc_start: 0.8491 (mmm) cc_final: 0.8171 (ppp) REVERT: G 945 LYS cc_start: 0.6819 (OUTLIER) cc_final: 0.6250 (pptt) REVERT: G 984 LEU cc_start: 0.9061 (OUTLIER) cc_final: 0.8808 (tt) REVERT: G 1057 ASP cc_start: 0.7960 (OUTLIER) cc_final: 0.7582 (t70) REVERT: G 1230 MET cc_start: 0.7936 (OUTLIER) cc_final: 0.6995 (mtm) REVERT: G 3112 LEU cc_start: 0.7302 (OUTLIER) cc_final: 0.7034 (mt) REVERT: G 3756 LYS cc_start: 0.8319 (OUTLIER) cc_final: 0.7858 (mtmm) REVERT: G 3759 GLU cc_start: 0.7644 (OUTLIER) cc_final: 0.7394 (mp0) REVERT: G 4097 MET cc_start: 0.8561 (mmm) cc_final: 0.8271 (mpp) REVERT: G 4629 TYR cc_start: 0.8110 (m-80) cc_final: 0.7825 (m-10) REVERT: G 4989 MET cc_start: 0.8018 (tmm) cc_final: 0.7682 (tpp) REVERT: I 882 TRP cc_start: 0.6867 (OUTLIER) cc_final: 0.6091 (p-90) REVERT: I 908 VAL cc_start: 0.7705 (OUTLIER) cc_final: 0.7479 (m) REVERT: I 945 LYS cc_start: 0.6752 (OUTLIER) cc_final: 0.6340 (pptt) REVERT: I 960 MET cc_start: 0.4689 (mmm) cc_final: 0.3756 (mmm) REVERT: I 961 MET cc_start: 0.4549 (pmm) cc_final: 0.3411 (pp-130) REVERT: I 2967 MET cc_start: 0.8442 (mmt) cc_final: 0.8201 (tpp) REVERT: I 3112 LEU cc_start: 0.7209 (OUTLIER) cc_final: 0.6992 (mt) REVERT: I 4954 MET cc_start: 0.8810 (OUTLIER) cc_final: 0.8582 (mmm) REVERT: I 4989 MET cc_start: 0.8201 (OUTLIER) cc_final: 0.7854 (tpp) REVERT: H 35 LYS cc_start: 0.9088 (ttpt) cc_final: 0.8799 (tttt) REVERT: J 17 LYS cc_start: 0.8778 (OUTLIER) cc_final: 0.8565 (ptmt) REVERT: J 35 LYS cc_start: 0.9101 (ttpt) cc_final: 0.8864 (tttt) REVERT: O 3 GLN cc_start: 0.7821 (tt0) cc_final: 0.7604 (tt0) REVERT: O 49 MET cc_start: 0.8032 (ttm) cc_final: 0.7755 (ttm) REVERT: O 50 LEU cc_start: 0.8460 (mt) cc_final: 0.8020 (mt) REVERT: O 52 LYS cc_start: 0.8746 (mmtm) cc_final: 0.8459 (mptt) outliers start: 218 outliers final: 87 residues processed: 1151 average time/residue: 2.2546 time to fit residues: 3743.3096 Evaluate side-chains 1089 residues out of total 16152 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 107 poor density : 982 time to evaluate : 13.244 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain K residue 55 VAL Chi-restraints excluded: chain F residue 6 THR Chi-restraints excluded: chain F residue 8 SER Chi-restraints excluded: chain F residue 25 HIS Chi-restraints excluded: chain F residue 49 MET Chi-restraints excluded: chain F residue 85 THR Chi-restraints excluded: chain E residue 18 LEU Chi-restraints excluded: chain C residue 55 VAL Chi-restraints excluded: chain C residue 121 VAL Chi-restraints excluded: chain A residue 196 MET Chi-restraints excluded: chain A residue 882 TRP Chi-restraints excluded: chain A residue 898 ASP Chi-restraints excluded: chain A residue 911 HIS Chi-restraints excluded: chain A residue 945 LYS Chi-restraints excluded: chain A residue 958 THR Chi-restraints excluded: chain A residue 959 TYR Chi-restraints excluded: chain A residue 1021 LEU Chi-restraints excluded: chain A residue 1022 VAL Chi-restraints excluded: chain A residue 1170 MET Chi-restraints excluded: chain A residue 1538 THR Chi-restraints excluded: chain A residue 2482 ASP Chi-restraints excluded: chain A residue 2636 PHE Chi-restraints excluded: chain A residue 2666 VAL Chi-restraints excluded: chain A residue 2981 VAL Chi-restraints excluded: chain A residue 3112 LEU Chi-restraints excluded: chain A residue 3296 LEU Chi-restraints excluded: chain A residue 3511 VAL Chi-restraints excluded: chain A residue 3639 THR Chi-restraints excluded: chain A residue 4720 VAL Chi-restraints excluded: chain B residue 196 MET Chi-restraints excluded: chain B residue 862 VAL Chi-restraints excluded: chain B residue 882 TRP Chi-restraints excluded: chain B residue 898 ASP Chi-restraints excluded: chain B residue 911 HIS Chi-restraints excluded: chain B residue 913 LEU Chi-restraints excluded: chain B residue 945 LYS Chi-restraints excluded: chain B residue 959 TYR Chi-restraints excluded: chain B residue 1021 LEU Chi-restraints excluded: chain B residue 1022 VAL Chi-restraints excluded: chain B residue 1428 LEU Chi-restraints excluded: chain B residue 1538 THR Chi-restraints excluded: chain B residue 2482 ASP Chi-restraints excluded: chain B residue 2636 PHE Chi-restraints excluded: chain B residue 2666 VAL Chi-restraints excluded: chain B residue 2981 VAL Chi-restraints excluded: chain B residue 3112 LEU Chi-restraints excluded: chain B residue 3296 LEU Chi-restraints excluded: chain B residue 3639 THR Chi-restraints excluded: chain B residue 4720 VAL Chi-restraints excluded: chain G residue 196 MET Chi-restraints excluded: chain G residue 322 LYS Chi-restraints excluded: chain G residue 862 VAL Chi-restraints excluded: chain G residue 882 TRP Chi-restraints excluded: chain G residue 898 ASP Chi-restraints excluded: chain G residue 911 HIS Chi-restraints excluded: chain G residue 945 LYS Chi-restraints excluded: chain G residue 958 THR Chi-restraints excluded: chain G residue 959 TYR Chi-restraints excluded: chain G residue 961 MET Chi-restraints excluded: chain G residue 984 LEU Chi-restraints excluded: chain G residue 1021 LEU Chi-restraints excluded: chain G residue 1057 ASP Chi-restraints excluded: chain G residue 1230 MET Chi-restraints excluded: chain G residue 1538 THR Chi-restraints excluded: chain G residue 2482 ASP Chi-restraints excluded: chain G residue 2636 PHE Chi-restraints excluded: chain G residue 2666 VAL Chi-restraints excluded: chain G residue 2981 VAL Chi-restraints excluded: chain G residue 3112 LEU Chi-restraints excluded: chain G residue 3296 LEU Chi-restraints excluded: chain G residue 3639 THR Chi-restraints excluded: chain G residue 3756 LYS Chi-restraints excluded: chain G residue 3759 GLU Chi-restraints excluded: chain G residue 4720 VAL Chi-restraints excluded: chain G residue 4818 MET Chi-restraints excluded: chain G residue 4880 MET Chi-restraints excluded: chain I residue 196 MET Chi-restraints excluded: chain I residue 882 TRP Chi-restraints excluded: chain I residue 898 ASP Chi-restraints excluded: chain I residue 908 VAL Chi-restraints excluded: chain I residue 911 HIS Chi-restraints excluded: chain I residue 945 LYS Chi-restraints excluded: chain I residue 959 TYR Chi-restraints excluded: chain I residue 963 ASN Chi-restraints excluded: chain I residue 1021 LEU Chi-restraints excluded: chain I residue 1022 VAL Chi-restraints excluded: chain I residue 1538 THR Chi-restraints excluded: chain I residue 2482 ASP Chi-restraints excluded: chain I residue 2636 PHE Chi-restraints excluded: chain I residue 2666 VAL Chi-restraints excluded: chain I residue 2981 VAL Chi-restraints excluded: chain I residue 3112 LEU Chi-restraints excluded: chain I residue 3511 VAL Chi-restraints excluded: chain I residue 3639 THR Chi-restraints excluded: chain I residue 3756 LYS Chi-restraints excluded: chain I residue 4720 VAL Chi-restraints excluded: chain I residue 4954 MET Chi-restraints excluded: chain I residue 4989 MET Chi-restraints excluded: chain H residue 8 SER Chi-restraints excluded: chain H residue 25 HIS Chi-restraints excluded: chain H residue 85 THR Chi-restraints excluded: chain J residue 17 LYS Chi-restraints excluded: chain J residue 25 HIS Chi-restraints excluded: chain J residue 85 THR Chi-restraints excluded: chain O residue 6 THR Chi-restraints excluded: chain O residue 25 HIS Chi-restraints excluded: chain O residue 85 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1856 random chunks: chunk 936 optimal weight: 6.9990 chunk 523 optimal weight: 10.0000 chunk 1402 optimal weight: 5.9990 chunk 1147 optimal weight: 1.9990 chunk 464 optimal weight: 0.6980 chunk 1688 optimal weight: 8.9990 chunk 1824 optimal weight: 1.9990 chunk 1503 optimal weight: 2.9990 chunk 1674 optimal weight: 7.9990 chunk 575 optimal weight: 6.9990 chunk 1354 optimal weight: 4.9990 overall best weight: 2.5388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 3 GLN F 65 GLN E 8 GLN ** E 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 8 GLN ** A 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2092 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2892 GLN A3506 GLN ** A4009 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2092 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4009 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4662 ASN ** G 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2092 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G2892 GLN ** G4009 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2092 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I2498 HIS I2892 GLN I3506 GLN ** I4009 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4662 ASN H 65 GLN J 65 GLN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8118 moved from start: 0.1347 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.065 152832 Z= 0.246 Angle : 0.525 10.681 206960 Z= 0.270 Chirality : 0.041 0.173 22636 Planarity : 0.004 0.069 26860 Dihedral : 7.508 124.791 21162 Min Nonbonded Distance : 2.087 Molprobity Statistics. All-atom Clashscore : 6.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.78 % Favored : 97.22 % Rotamer: Outliers : 1.47 % Allowed : 8.23 % Favored : 90.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.88 % 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: 1.50 (0.06), residues: 18548 helix: 1.95 (0.05), residues: 9428 sheet: 0.17 (0.12), residues: 1856 loop : 0.03 (0.08), residues: 7264 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP G4767 HIS 0.009 0.001 HIS B3771 PHE 0.037 0.001 PHE B2973 TYR 0.017 0.001 TYR K 138 ARG 0.013 0.000 ARG A4188 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37096 Ramachandran restraints generated. 18548 Oldfield, 0 Emsley, 18548 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37096 Ramachandran restraints generated. 18548 Oldfield, 0 Emsley, 18548 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1232 residues out of total 16152 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 226 poor density : 1006 time to evaluate : 12.318 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: K 3 GLN cc_start: 0.8268 (mp10) cc_final: 0.7925 (mp10) REVERT: K 86 ARG cc_start: 0.8003 (mmm160) cc_final: 0.7321 (mmm160) REVERT: K 100 ILE cc_start: 0.8049 (mt) cc_final: 0.7696 (mm) REVERT: K 101 SER cc_start: 0.8035 (m) cc_final: 0.7724 (p) REVERT: K 126 ARG cc_start: 0.8588 (OUTLIER) cc_final: 0.7993 (ptp90) REVERT: K 135 GLN cc_start: 0.8668 (mt0) cc_final: 0.8217 (mt0) REVERT: D 49 GLN cc_start: 0.8715 (mm-40) cc_final: 0.8199 (mm-40) REVERT: D 53 ASN cc_start: 0.8495 (m110) cc_final: 0.8052 (m-40) REVERT: D 71 MET cc_start: 0.8230 (ttm) cc_final: 0.7960 (ttp) REVERT: D 100 ILE cc_start: 0.8128 (mt) cc_final: 0.7872 (mm) REVERT: E 0 MET cc_start: 0.7843 (mtp) cc_final: 0.7501 (mtp) REVERT: E 3 GLN cc_start: 0.8405 (mp10) cc_final: 0.8090 (mp10) REVERT: E 49 GLN cc_start: 0.8913 (mm-40) cc_final: 0.8597 (mm-40) REVERT: E 86 ARG cc_start: 0.8770 (mmm160) cc_final: 0.7881 (mmm160) REVERT: E 90 ARG cc_start: 0.7858 (ptp-170) cc_final: 0.7507 (ptp-170) REVERT: E 100 ILE cc_start: 0.7831 (mt) cc_final: 0.7576 (mm) REVERT: E 107 HIS cc_start: 0.8329 (t-90) cc_final: 0.7910 (t70) REVERT: E 112 LEU cc_start: 0.7517 (OUTLIER) cc_final: 0.7293 (mt) REVERT: E 135 GLN cc_start: 0.8732 (mt0) cc_final: 0.8398 (mt0) REVERT: C 3 GLN cc_start: 0.8482 (mm110) cc_final: 0.8219 (mp10) REVERT: C 49 GLN cc_start: 0.8874 (mm-40) cc_final: 0.8579 (mm-40) REVERT: C 53 ASN cc_start: 0.8629 (m-40) cc_final: 0.8388 (m110) REVERT: C 71 MET cc_start: 0.8373 (ttm) cc_final: 0.8106 (ttp) REVERT: C 86 ARG cc_start: 0.8058 (mmm160) cc_final: 0.7804 (mmm160) REVERT: C 135 GLN cc_start: 0.8558 (mt0) cc_final: 0.8096 (mt0) REVERT: A 941 MET cc_start: 0.6994 (mmm) cc_final: 0.6471 (tpt) REVERT: A 945 LYS cc_start: 0.7047 (OUTLIER) cc_final: 0.6526 (pptt) REVERT: A 963 ASN cc_start: 0.6487 (OUTLIER) cc_final: 0.6168 (p0) REVERT: A 984 LEU cc_start: 0.8953 (tm) cc_final: 0.8656 (tt) REVERT: A 1230 MET cc_start: 0.7970 (OUTLIER) cc_final: 0.6995 (mtm) REVERT: A 2932 MET cc_start: 0.5864 (ptp) cc_final: 0.4909 (pp-130) REVERT: A 3112 LEU cc_start: 0.7326 (OUTLIER) cc_final: 0.7086 (mt) REVERT: A 4122 MET cc_start: 0.8648 (mmm) cc_final: 0.8362 (mmm) REVERT: B 924 MET cc_start: 0.7061 (mpt) cc_final: 0.6839 (pp-130) REVERT: B 945 LYS cc_start: 0.6479 (OUTLIER) cc_final: 0.6253 (pptt) REVERT: B 960 MET cc_start: 0.5409 (mmm) cc_final: 0.5135 (mmm) REVERT: B 1230 MET cc_start: 0.7906 (OUTLIER) cc_final: 0.6914 (mtm) REVERT: B 3112 LEU cc_start: 0.7293 (OUTLIER) cc_final: 0.7066 (mt) REVERT: B 3758 MET cc_start: 0.8364 (tpp) cc_final: 0.8119 (mmm) REVERT: B 4989 MET cc_start: 0.8232 (tmm) cc_final: 0.7819 (tpp) REVERT: G 898 ASP cc_start: 0.5271 (OUTLIER) cc_final: 0.4478 (m-30) REVERT: G 924 MET cc_start: 0.8465 (mmm) cc_final: 0.8229 (ppp) REVERT: G 945 LYS cc_start: 0.6962 (OUTLIER) cc_final: 0.6415 (pptt) REVERT: G 961 MET cc_start: 0.5570 (OUTLIER) cc_final: 0.4610 (pmm) REVERT: G 1230 MET cc_start: 0.7939 (OUTLIER) cc_final: 0.6890 (mtm) REVERT: G 3112 LEU cc_start: 0.7361 (OUTLIER) cc_final: 0.7101 (mt) REVERT: G 3759 GLU cc_start: 0.7642 (OUTLIER) cc_final: 0.7391 (mp0) REVERT: G 4629 TYR cc_start: 0.8073 (m-80) cc_final: 0.7763 (m-80) REVERT: G 4818 MET cc_start: 0.7018 (OUTLIER) cc_final: 0.6643 (mpt) REVERT: G 4880 MET cc_start: 0.7882 (OUTLIER) cc_final: 0.7597 (ttm) REVERT: I 882 TRP cc_start: 0.6764 (OUTLIER) cc_final: 0.5864 (p-90) REVERT: I 924 MET cc_start: 0.7591 (ptp) cc_final: 0.7296 (pp-130) REVERT: I 941 MET cc_start: 0.5353 (tpp) cc_final: 0.4805 (tpt) REVERT: I 945 LYS cc_start: 0.6733 (OUTLIER) cc_final: 0.6366 (pptt) REVERT: I 960 MET cc_start: 0.4791 (mmm) cc_final: 0.4023 (mmm) REVERT: I 961 MET cc_start: 0.4283 (pmm) cc_final: 0.3241 (pp-130) REVERT: I 1230 MET cc_start: 0.7947 (OUTLIER) cc_final: 0.6932 (mtm) REVERT: I 3112 LEU cc_start: 0.7218 (OUTLIER) cc_final: 0.7002 (mt) REVERT: H 73 LYS cc_start: 0.9035 (tttm) cc_final: 0.8771 (ttpp) REVERT: J 35 LYS cc_start: 0.9112 (ttpt) cc_final: 0.8861 (tttt) REVERT: J 49 MET cc_start: 0.8087 (ttp) cc_final: 0.7867 (ttm) REVERT: O 49 MET cc_start: 0.8045 (OUTLIER) cc_final: 0.7830 (ttm) REVERT: O 50 LEU cc_start: 0.8495 (mt) cc_final: 0.8099 (mt) REVERT: O 52 LYS cc_start: 0.8758 (mmtm) cc_final: 0.8473 (mptt) REVERT: O 57 ARG cc_start: 0.8760 (ptm160) cc_final: 0.8309 (ttt180) outliers start: 226 outliers final: 97 residues processed: 1143 average time/residue: 2.2510 time to fit residues: 3706.7275 Evaluate side-chains 1102 residues out of total 16152 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 119 poor density : 983 time to evaluate : 12.280 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain K residue 108 VAL Chi-restraints excluded: chain K residue 126 ARG Chi-restraints excluded: chain F residue 8 SER Chi-restraints excluded: chain F residue 17 LYS Chi-restraints excluded: chain F residue 25 HIS Chi-restraints excluded: chain F residue 85 THR Chi-restraints excluded: chain D residue 55 VAL Chi-restraints excluded: chain E residue 18 LEU Chi-restraints excluded: chain E residue 112 LEU Chi-restraints excluded: chain C residue 55 VAL Chi-restraints excluded: chain C residue 121 VAL Chi-restraints excluded: chain A residue 196 MET Chi-restraints excluded: chain A residue 882 TRP Chi-restraints excluded: chain A residue 898 ASP Chi-restraints excluded: chain A residue 911 HIS Chi-restraints excluded: chain A residue 913 LEU Chi-restraints excluded: chain A residue 945 LYS Chi-restraints excluded: chain A residue 958 THR Chi-restraints excluded: chain A residue 959 TYR Chi-restraints excluded: chain A residue 963 ASN Chi-restraints excluded: chain A residue 1021 LEU Chi-restraints excluded: chain A residue 1022 VAL Chi-restraints excluded: chain A residue 1170 MET Chi-restraints excluded: chain A residue 1230 MET Chi-restraints excluded: chain A residue 1538 THR Chi-restraints excluded: chain A residue 2482 ASP Chi-restraints excluded: chain A residue 2666 VAL Chi-restraints excluded: chain A residue 3112 LEU Chi-restraints excluded: chain A residue 3137 LEU Chi-restraints excluded: chain A residue 3296 LEU Chi-restraints excluded: chain A residue 3639 THR Chi-restraints excluded: chain A residue 3751 VAL Chi-restraints excluded: chain A residue 3899 PHE Chi-restraints excluded: chain A residue 4720 VAL Chi-restraints excluded: chain B residue 196 MET Chi-restraints excluded: chain B residue 297 GLN Chi-restraints excluded: chain B residue 862 VAL Chi-restraints excluded: chain B residue 882 TRP Chi-restraints excluded: chain B residue 898 ASP Chi-restraints excluded: chain B residue 911 HIS Chi-restraints excluded: chain B residue 913 LEU Chi-restraints excluded: chain B residue 945 LYS Chi-restraints excluded: chain B residue 959 TYR Chi-restraints excluded: chain B residue 1021 LEU Chi-restraints excluded: chain B residue 1022 VAL Chi-restraints excluded: chain B residue 1170 MET Chi-restraints excluded: chain B residue 1230 MET Chi-restraints excluded: chain B residue 1538 THR Chi-restraints excluded: chain B residue 2482 ASP Chi-restraints excluded: chain B residue 2636 PHE Chi-restraints excluded: chain B residue 2666 VAL Chi-restraints excluded: chain B residue 3112 LEU Chi-restraints excluded: chain B residue 3137 LEU Chi-restraints excluded: chain B residue 3296 LEU Chi-restraints excluded: chain B residue 3511 VAL Chi-restraints excluded: chain B residue 3639 THR Chi-restraints excluded: chain B residue 4720 VAL Chi-restraints excluded: chain G residue 196 MET Chi-restraints excluded: chain G residue 220 LEU Chi-restraints excluded: chain G residue 862 VAL Chi-restraints excluded: chain G residue 869 ARG Chi-restraints excluded: chain G residue 882 TRP Chi-restraints excluded: chain G residue 898 ASP Chi-restraints excluded: chain G residue 911 HIS Chi-restraints excluded: chain G residue 945 LYS Chi-restraints excluded: chain G residue 958 THR Chi-restraints excluded: chain G residue 961 MET Chi-restraints excluded: chain G residue 963 ASN Chi-restraints excluded: chain G residue 1021 LEU Chi-restraints excluded: chain G residue 1022 VAL Chi-restraints excluded: chain G residue 1230 MET Chi-restraints excluded: chain G residue 1538 THR Chi-restraints excluded: chain G residue 2440 MET Chi-restraints excluded: chain G residue 2482 ASP Chi-restraints excluded: chain G residue 2636 PHE Chi-restraints excluded: chain G residue 2666 VAL Chi-restraints excluded: chain G residue 3112 LEU Chi-restraints excluded: chain G residue 3137 LEU Chi-restraints excluded: chain G residue 3296 LEU Chi-restraints excluded: chain G residue 3511 VAL Chi-restraints excluded: chain G residue 3639 THR Chi-restraints excluded: chain G residue 3759 GLU Chi-restraints excluded: chain G residue 3858 MET Chi-restraints excluded: chain G residue 4720 VAL Chi-restraints excluded: chain G residue 4818 MET Chi-restraints excluded: chain G residue 4880 MET Chi-restraints excluded: chain I residue 196 MET Chi-restraints excluded: chain I residue 220 LEU Chi-restraints excluded: chain I residue 862 VAL Chi-restraints excluded: chain I residue 882 TRP Chi-restraints excluded: chain I residue 898 ASP Chi-restraints excluded: chain I residue 908 VAL Chi-restraints excluded: chain I residue 913 LEU Chi-restraints excluded: chain I residue 945 LYS Chi-restraints excluded: chain I residue 959 TYR Chi-restraints excluded: chain I residue 1021 LEU Chi-restraints excluded: chain I residue 1022 VAL Chi-restraints excluded: chain I residue 1044 ARG Chi-restraints excluded: chain I residue 1170 MET Chi-restraints excluded: chain I residue 1230 MET Chi-restraints excluded: chain I residue 1428 LEU Chi-restraints excluded: chain I residue 1538 THR Chi-restraints excluded: chain I residue 2482 ASP Chi-restraints excluded: chain I residue 2636 PHE Chi-restraints excluded: chain I residue 2666 VAL Chi-restraints excluded: chain I residue 3112 LEU Chi-restraints excluded: chain I residue 3137 LEU Chi-restraints excluded: chain I residue 3639 THR Chi-restraints excluded: chain I residue 3899 PHE Chi-restraints excluded: chain I residue 4720 VAL Chi-restraints excluded: chain H residue 2 VAL Chi-restraints excluded: chain H residue 8 SER Chi-restraints excluded: chain H residue 25 HIS Chi-restraints excluded: chain H residue 85 THR Chi-restraints excluded: chain J residue 25 HIS Chi-restraints excluded: chain J residue 85 THR Chi-restraints excluded: chain O residue 25 HIS Chi-restraints excluded: chain O residue 49 MET Chi-restraints excluded: chain O residue 85 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1856 random chunks: chunk 1668 optimal weight: 1.9990 chunk 1269 optimal weight: 5.9990 chunk 876 optimal weight: 4.9990 chunk 186 optimal weight: 4.9990 chunk 805 optimal weight: 5.9990 chunk 1133 optimal weight: 2.9990 chunk 1694 optimal weight: 7.9990 chunk 1794 optimal weight: 9.9990 chunk 885 optimal weight: 10.0000 chunk 1606 optimal weight: 2.9990 chunk 483 optimal weight: 8.9990 overall best weight: 3.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 3 GLN ** D 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2092 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2498 HIS A3052 HIS A3506 GLN ** A4009 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2092 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4009 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4836 GLN ** G 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2092 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G2498 HIS ** G4009 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 349 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2092 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I2971 GLN ** I4009 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 65 GLN J 65 GLN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8133 moved from start: 0.1524 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.069 152832 Z= 0.323 Angle : 0.551 12.208 206960 Z= 0.282 Chirality : 0.042 0.177 22636 Planarity : 0.004 0.060 26860 Dihedral : 7.444 127.784 21144 Min Nonbonded Distance : 2.080 Molprobity Statistics. All-atom Clashscore : 7.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.06 % Favored : 96.94 % Rotamer: Outliers : 1.46 % Allowed : 8.71 % Favored : 89.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.88 % 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: 1.47 (0.06), residues: 18548 helix: 1.95 (0.05), residues: 9420 sheet: 0.19 (0.12), residues: 1820 loop : -0.04 (0.08), residues: 7308 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP I2966 HIS 0.009 0.001 HIS G3771 PHE 0.037 0.002 PHE B2973 TYR 0.031 0.002 TYR I1024 ARG 0.015 0.001 ARG A4188 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37096 Ramachandran restraints generated. 18548 Oldfield, 0 Emsley, 18548 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37096 Ramachandran restraints generated. 18548 Oldfield, 0 Emsley, 18548 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1210 residues out of total 16152 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 225 poor density : 985 time to evaluate : 12.376 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: K 3 GLN cc_start: 0.8280 (mp10) cc_final: 0.7960 (mp10) REVERT: K 49 GLN cc_start: 0.8612 (mm-40) cc_final: 0.7995 (mm-40) REVERT: K 86 ARG cc_start: 0.8098 (mmm160) cc_final: 0.7539 (mmm160) REVERT: K 100 ILE cc_start: 0.8105 (mt) cc_final: 0.7768 (mm) REVERT: K 101 SER cc_start: 0.8003 (m) cc_final: 0.7717 (p) REVERT: K 124 MET cc_start: 0.8768 (pmm) cc_final: 0.8497 (pmm) REVERT: K 135 GLN cc_start: 0.8612 (mt0) cc_final: 0.8182 (mt0) REVERT: F 32 ASP cc_start: 0.8332 (p0) cc_final: 0.8129 (p0) REVERT: D 49 GLN cc_start: 0.8753 (mm-40) cc_final: 0.8200 (mm-40) REVERT: D 53 ASN cc_start: 0.8489 (m110) cc_final: 0.8020 (m-40) REVERT: D 71 MET cc_start: 0.8252 (ttm) cc_final: 0.7990 (ttp) REVERT: D 86 ARG cc_start: 0.8385 (mmm160) cc_final: 0.7781 (mmm160) REVERT: E 3 GLN cc_start: 0.8385 (mp10) cc_final: 0.8050 (mp10) REVERT: E 86 ARG cc_start: 0.8658 (mmm160) cc_final: 0.8376 (mmm160) REVERT: E 100 ILE cc_start: 0.7911 (mt) cc_final: 0.7610 (mm) REVERT: E 112 LEU cc_start: 0.7543 (mm) cc_final: 0.7337 (mt) REVERT: E 135 GLN cc_start: 0.8643 (mt0) cc_final: 0.8381 (mt0) REVERT: C 3 GLN cc_start: 0.8469 (mm110) cc_final: 0.8209 (mp10) REVERT: C 49 GLN cc_start: 0.8870 (mm-40) cc_final: 0.8625 (mm-40) REVERT: C 71 MET cc_start: 0.8376 (ttm) cc_final: 0.8110 (ttp) REVERT: C 138 TYR cc_start: 0.8767 (t80) cc_final: 0.8467 (t80) REVERT: A 941 MET cc_start: 0.7199 (mmm) cc_final: 0.5996 (mmt) REVERT: A 945 LYS cc_start: 0.7076 (OUTLIER) cc_final: 0.6578 (pptt) REVERT: A 951 LYS cc_start: 0.7451 (OUTLIER) cc_final: 0.6910 (mppt) REVERT: A 984 LEU cc_start: 0.8945 (tm) cc_final: 0.8651 (tt) REVERT: A 1230 MET cc_start: 0.7928 (OUTLIER) cc_final: 0.6924 (mtm) REVERT: A 2932 MET cc_start: 0.5748 (ptp) cc_final: 0.5232 (ppp) REVERT: A 3112 LEU cc_start: 0.7419 (OUTLIER) cc_final: 0.7164 (mt) REVERT: A 4057 MET cc_start: 0.8633 (ttm) cc_final: 0.8370 (mtp) REVERT: A 4122 MET cc_start: 0.8633 (mmm) cc_final: 0.8339 (mmm) REVERT: B 898 ASP cc_start: 0.5746 (OUTLIER) cc_final: 0.4926 (m-30) REVERT: B 924 MET cc_start: 0.7066 (mpt) cc_final: 0.6857 (pp-130) REVERT: B 945 LYS cc_start: 0.6621 (OUTLIER) cc_final: 0.6339 (pptt) REVERT: B 1230 MET cc_start: 0.7909 (OUTLIER) cc_final: 0.6854 (mtm) REVERT: B 3112 LEU cc_start: 0.7337 (OUTLIER) cc_final: 0.7093 (mt) REVERT: B 4989 MET cc_start: 0.8254 (tmm) cc_final: 0.7831 (tpp) REVERT: G 898 ASP cc_start: 0.5258 (OUTLIER) cc_final: 0.4456 (m-30) REVERT: G 924 MET cc_start: 0.8433 (mmm) cc_final: 0.8231 (ppp) REVERT: G 941 MET cc_start: 0.4890 (tpp) cc_final: 0.4214 (tpt) REVERT: G 945 LYS cc_start: 0.6859 (OUTLIER) cc_final: 0.6366 (pptt) REVERT: G 1057 ASP cc_start: 0.7971 (OUTLIER) cc_final: 0.7595 (t70) REVERT: G 1230 MET cc_start: 0.7933 (OUTLIER) cc_final: 0.6862 (mtm) REVERT: G 3112 LEU cc_start: 0.7294 (OUTLIER) cc_final: 0.7039 (mt) REVERT: G 4629 TYR cc_start: 0.8102 (m-80) cc_final: 0.7792 (m-80) REVERT: G 4798 MET cc_start: 0.8698 (mmm) cc_final: 0.8478 (mmp) REVERT: G 4818 MET cc_start: 0.6987 (OUTLIER) cc_final: 0.6733 (mpt) REVERT: I 882 TRP cc_start: 0.6780 (OUTLIER) cc_final: 0.5768 (p-90) REVERT: I 924 MET cc_start: 0.7623 (ptp) cc_final: 0.7267 (pp-130) REVERT: I 941 MET cc_start: 0.5267 (tpp) cc_final: 0.4564 (tpt) REVERT: I 945 LYS cc_start: 0.6762 (OUTLIER) cc_final: 0.6383 (pptt) REVERT: I 960 MET cc_start: 0.4549 (mmm) cc_final: 0.3794 (mmm) REVERT: I 961 MET cc_start: 0.4244 (pmm) cc_final: 0.3298 (pp-130) REVERT: I 1230 MET cc_start: 0.7935 (OUTLIER) cc_final: 0.6916 (mtm) REVERT: I 3112 LEU cc_start: 0.7341 (OUTLIER) cc_final: 0.7105 (mt) REVERT: I 4954 MET cc_start: 0.8829 (OUTLIER) cc_final: 0.8583 (mmm) REVERT: J 79 ASP cc_start: 0.8467 (OUTLIER) cc_final: 0.8263 (p0) REVERT: O 57 ARG cc_start: 0.8773 (ptm160) cc_final: 0.8387 (ttt180) outliers start: 225 outliers final: 120 residues processed: 1133 average time/residue: 2.2542 time to fit residues: 3680.9189 Evaluate side-chains 1102 residues out of total 16152 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 140 poor density : 962 time to evaluate : 12.189 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain K residue 52 ILE Chi-restraints excluded: chain K residue 71 MET Chi-restraints excluded: chain K residue 74 ARG Chi-restraints excluded: chain K residue 108 VAL Chi-restraints excluded: chain F residue 8 SER Chi-restraints excluded: chain F residue 17 LYS Chi-restraints excluded: chain F residue 25 HIS Chi-restraints excluded: chain F residue 85 THR Chi-restraints excluded: chain D residue 52 ILE Chi-restraints excluded: chain D residue 55 VAL Chi-restraints excluded: chain E residue 18 LEU Chi-restraints excluded: chain E residue 52 ILE Chi-restraints excluded: chain C residue 52 ILE Chi-restraints excluded: chain C residue 55 VAL Chi-restraints excluded: chain C residue 121 VAL Chi-restraints excluded: chain A residue 196 MET Chi-restraints excluded: chain A residue 882 TRP Chi-restraints excluded: chain A residue 898 ASP Chi-restraints excluded: chain A residue 911 HIS Chi-restraints excluded: chain A residue 913 LEU Chi-restraints excluded: chain A residue 945 LYS Chi-restraints excluded: chain A residue 951 LYS Chi-restraints excluded: chain A residue 958 THR Chi-restraints excluded: chain A residue 959 TYR Chi-restraints excluded: chain A residue 1021 LEU Chi-restraints excluded: chain A residue 1022 VAL Chi-restraints excluded: chain A residue 1230 MET Chi-restraints excluded: chain A residue 1538 THR Chi-restraints excluded: chain A residue 1979 LEU Chi-restraints excluded: chain A residue 2440 MET Chi-restraints excluded: chain A residue 2482 ASP Chi-restraints excluded: chain A residue 2636 PHE Chi-restraints excluded: chain A residue 2666 VAL Chi-restraints excluded: chain A residue 2816 MET Chi-restraints excluded: chain A residue 2981 VAL Chi-restraints excluded: chain A residue 3112 LEU Chi-restraints excluded: chain A residue 3137 LEU Chi-restraints excluded: chain A residue 3511 VAL Chi-restraints excluded: chain A residue 3639 THR Chi-restraints excluded: chain A residue 3751 VAL Chi-restraints excluded: chain A residue 3899 PHE Chi-restraints excluded: chain A residue 4720 VAL Chi-restraints excluded: chain A residue 4818 MET Chi-restraints excluded: chain B residue 196 MET Chi-restraints excluded: chain B residue 297 GLN Chi-restraints excluded: chain B residue 862 VAL Chi-restraints excluded: chain B residue 882 TRP Chi-restraints excluded: chain B residue 898 ASP Chi-restraints excluded: chain B residue 911 HIS Chi-restraints excluded: chain B residue 913 LEU Chi-restraints excluded: chain B residue 945 LYS Chi-restraints excluded: chain B residue 959 TYR Chi-restraints excluded: chain B residue 1021 LEU Chi-restraints excluded: chain B residue 1022 VAL Chi-restraints excluded: chain B residue 1230 MET Chi-restraints excluded: chain B residue 1538 THR Chi-restraints excluded: chain B residue 1979 LEU Chi-restraints excluded: chain B residue 2440 MET Chi-restraints excluded: chain B residue 2482 ASP Chi-restraints excluded: chain B residue 2666 VAL Chi-restraints excluded: chain B residue 2981 VAL Chi-restraints excluded: chain B residue 3112 LEU Chi-restraints excluded: chain B residue 3137 LEU Chi-restraints excluded: chain B residue 3296 LEU Chi-restraints excluded: chain B residue 3511 VAL Chi-restraints excluded: chain B residue 3639 THR Chi-restraints excluded: chain B residue 3899 PHE Chi-restraints excluded: chain B residue 4064 MET Chi-restraints excluded: chain B residue 4720 VAL Chi-restraints excluded: chain B residue 4818 MET Chi-restraints excluded: chain G residue 196 MET Chi-restraints excluded: chain G residue 862 VAL Chi-restraints excluded: chain G residue 869 ARG Chi-restraints excluded: chain G residue 882 TRP Chi-restraints excluded: chain G residue 898 ASP Chi-restraints excluded: chain G residue 911 HIS Chi-restraints excluded: chain G residue 945 LYS Chi-restraints excluded: chain G residue 958 THR Chi-restraints excluded: chain G residue 959 TYR Chi-restraints excluded: chain G residue 961 MET Chi-restraints excluded: chain G residue 963 ASN Chi-restraints excluded: chain G residue 1021 LEU Chi-restraints excluded: chain G residue 1022 VAL Chi-restraints excluded: chain G residue 1057 ASP Chi-restraints excluded: chain G residue 1170 MET Chi-restraints excluded: chain G residue 1230 MET Chi-restraints excluded: chain G residue 1538 THR Chi-restraints excluded: chain G residue 2440 MET Chi-restraints excluded: chain G residue 2482 ASP Chi-restraints excluded: chain G residue 2636 PHE Chi-restraints excluded: chain G residue 2666 VAL Chi-restraints excluded: chain G residue 2981 VAL Chi-restraints excluded: chain G residue 3112 LEU Chi-restraints excluded: chain G residue 3137 LEU Chi-restraints excluded: chain G residue 3296 LEU Chi-restraints excluded: chain G residue 3511 VAL Chi-restraints excluded: chain G residue 3639 THR Chi-restraints excluded: chain G residue 3899 PHE Chi-restraints excluded: chain G residue 4064 MET Chi-restraints excluded: chain G residue 4720 VAL Chi-restraints excluded: chain G residue 4818 MET Chi-restraints excluded: chain G residue 4880 MET Chi-restraints excluded: chain I residue 196 MET Chi-restraints excluded: chain I residue 220 LEU Chi-restraints excluded: chain I residue 862 VAL Chi-restraints excluded: chain I residue 882 TRP Chi-restraints excluded: chain I residue 898 ASP Chi-restraints excluded: chain I residue 908 VAL Chi-restraints excluded: chain I residue 911 HIS Chi-restraints excluded: chain I residue 913 LEU Chi-restraints excluded: chain I residue 945 LYS Chi-restraints excluded: chain I residue 950 LEU Chi-restraints excluded: chain I residue 951 LYS Chi-restraints excluded: chain I residue 959 TYR Chi-restraints excluded: chain I residue 1021 LEU Chi-restraints excluded: chain I residue 1170 MET Chi-restraints excluded: chain I residue 1230 MET Chi-restraints excluded: chain I residue 1538 THR Chi-restraints excluded: chain I residue 2482 ASP Chi-restraints excluded: chain I residue 2636 PHE Chi-restraints excluded: chain I residue 2666 VAL Chi-restraints excluded: chain I residue 2981 VAL Chi-restraints excluded: chain I residue 3112 LEU Chi-restraints excluded: chain I residue 3137 LEU Chi-restraints excluded: chain I residue 3511 VAL Chi-restraints excluded: chain I residue 3639 THR Chi-restraints excluded: chain I residue 3899 PHE Chi-restraints excluded: chain I residue 4720 VAL Chi-restraints excluded: chain I residue 4768 LEU Chi-restraints excluded: chain I residue 4954 MET Chi-restraints excluded: chain H residue 2 VAL Chi-restraints excluded: chain H residue 8 SER Chi-restraints excluded: chain H residue 25 HIS Chi-restraints excluded: chain H residue 85 THR Chi-restraints excluded: chain J residue 25 HIS Chi-restraints excluded: chain J residue 79 ASP Chi-restraints excluded: chain J residue 85 THR Chi-restraints excluded: chain O residue 17 LYS Chi-restraints excluded: chain O residue 25 HIS Chi-restraints excluded: chain O residue 85 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1856 random chunks: chunk 1494 optimal weight: 5.9990 chunk 1018 optimal weight: 8.9990 chunk 26 optimal weight: 9.9990 chunk 1335 optimal weight: 1.9990 chunk 740 optimal weight: 0.9990 chunk 1530 optimal weight: 3.9990 chunk 1240 optimal weight: 30.0000 chunk 2 optimal weight: 10.0000 chunk 916 optimal weight: 10.0000 chunk 1610 optimal weight: 2.9990 chunk 452 optimal weight: 4.9990 overall best weight: 2.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 3 GLN ** D 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 135 GLN E 8 GLN ** E 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 53 ASN ** A 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2092 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A4009 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2092 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2498 HIS ** B4009 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2092 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4009 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 349 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2092 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4009 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 65 GLN J 65 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8127 moved from start: 0.1606 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.062 152832 Z= 0.276 Angle : 0.536 13.309 206960 Z= 0.274 Chirality : 0.041 0.181 22636 Planarity : 0.004 0.068 26860 Dihedral : 7.357 130.221 21142 Min Nonbonded Distance : 2.078 Molprobity Statistics. All-atom Clashscore : 7.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.03 % Favored : 96.97 % Rotamer: Outliers : 1.51 % Allowed : 8.95 % Favored : 89.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.88 % 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: 1.48 (0.06), residues: 18548 helix: 1.98 (0.05), residues: 9432 sheet: 0.18 (0.12), residues: 1800 loop : -0.06 (0.08), residues: 7316 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP I2966 HIS 0.009 0.001 HIS G3771 PHE 0.036 0.002 PHE A2973 TYR 0.020 0.001 TYR D 138 ARG 0.015 0.000 ARG A4188 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37096 Ramachandran restraints generated. 18548 Oldfield, 0 Emsley, 18548 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37096 Ramachandran restraints generated. 18548 Oldfield, 0 Emsley, 18548 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1206 residues out of total 16152 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 232 poor density : 974 time to evaluate : 12.527 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: K 3 GLN cc_start: 0.8306 (mp10) cc_final: 0.7942 (mp10) REVERT: K 49 GLN cc_start: 0.8618 (mm-40) cc_final: 0.7826 (mm-40) REVERT: K 86 ARG cc_start: 0.8005 (mmm160) cc_final: 0.7636 (mmm160) REVERT: K 90 ARG cc_start: 0.7848 (mtt180) cc_final: 0.7024 (mtt180) REVERT: K 100 ILE cc_start: 0.8069 (mt) cc_final: 0.7768 (mm) REVERT: K 101 SER cc_start: 0.8047 (m) cc_final: 0.7752 (p) REVERT: K 124 MET cc_start: 0.8781 (pmm) cc_final: 0.8486 (pmm) REVERT: K 135 GLN cc_start: 0.8587 (mt0) cc_final: 0.8139 (mt0) REVERT: F 57 ARG cc_start: 0.8745 (ptm160) cc_final: 0.8266 (ttt180) REVERT: F 61 GLU cc_start: 0.8278 (mp0) cc_final: 0.8069 (mp0) REVERT: F 65 GLN cc_start: 0.8993 (mt0) cc_final: 0.8739 (mt0) REVERT: D 71 MET cc_start: 0.8280 (ttm) cc_final: 0.8034 (ttp) REVERT: D 135 GLN cc_start: 0.8429 (mt0) cc_final: 0.7743 (mt0) REVERT: E 3 GLN cc_start: 0.8447 (mp10) cc_final: 0.8125 (mp10) REVERT: E 86 ARG cc_start: 0.8592 (mmm160) cc_final: 0.8138 (mmm160) REVERT: E 90 ARG cc_start: 0.7919 (ptp-170) cc_final: 0.7429 (ptt180) REVERT: E 100 ILE cc_start: 0.7951 (mt) cc_final: 0.7658 (mm) REVERT: E 112 LEU cc_start: 0.7567 (mm) cc_final: 0.7365 (mt) REVERT: E 135 GLN cc_start: 0.8632 (mt0) cc_final: 0.8337 (mt0) REVERT: C 3 GLN cc_start: 0.8468 (mm110) cc_final: 0.8211 (mp10) REVERT: C 49 GLN cc_start: 0.8826 (mm-40) cc_final: 0.8549 (mm-40) REVERT: C 71 MET cc_start: 0.8360 (ttm) cc_final: 0.8088 (ttp) REVERT: C 86 ARG cc_start: 0.8345 (OUTLIER) cc_final: 0.7858 (mmm160) REVERT: A 941 MET cc_start: 0.7133 (mmm) cc_final: 0.5757 (mmt) REVERT: A 945 LYS cc_start: 0.7034 (OUTLIER) cc_final: 0.6553 (pptt) REVERT: A 951 LYS cc_start: 0.7512 (OUTLIER) cc_final: 0.7015 (mppt) REVERT: A 984 LEU cc_start: 0.8930 (tm) cc_final: 0.8649 (tt) REVERT: A 1021 LEU cc_start: 0.9100 (OUTLIER) cc_final: 0.8838 (mt) REVERT: A 1230 MET cc_start: 0.7912 (OUTLIER) cc_final: 0.6912 (mtm) REVERT: A 2932 MET cc_start: 0.5871 (ptp) cc_final: 0.4704 (pp-130) REVERT: A 3112 LEU cc_start: 0.7397 (OUTLIER) cc_final: 0.7141 (mt) REVERT: A 4057 MET cc_start: 0.8628 (ttm) cc_final: 0.8392 (mtp) REVERT: A 4122 MET cc_start: 0.8628 (mmm) cc_final: 0.8338 (mmm) REVERT: A 4629 TYR cc_start: 0.8281 (m-80) cc_final: 0.7922 (m-80) REVERT: B 898 ASP cc_start: 0.5800 (OUTLIER) cc_final: 0.5005 (m-30) REVERT: B 945 LYS cc_start: 0.6748 (OUTLIER) cc_final: 0.6466 (pptt) REVERT: B 1230 MET cc_start: 0.7903 (OUTLIER) cc_final: 0.6888 (mtm) REVERT: B 3112 LEU cc_start: 0.7336 (OUTLIER) cc_final: 0.7093 (mt) REVERT: B 3758 MET cc_start: 0.8392 (tpp) cc_final: 0.8184 (mmm) REVERT: B 4989 MET cc_start: 0.8241 (tmm) cc_final: 0.7809 (tpp) REVERT: G 898 ASP cc_start: 0.5211 (OUTLIER) cc_final: 0.4406 (m-30) REVERT: G 945 LYS cc_start: 0.6728 (OUTLIER) cc_final: 0.6240 (pptt) REVERT: G 1057 ASP cc_start: 0.7927 (OUTLIER) cc_final: 0.7497 (t70) REVERT: G 1230 MET cc_start: 0.7923 (OUTLIER) cc_final: 0.6849 (mtm) REVERT: G 3112 LEU cc_start: 0.7273 (OUTLIER) cc_final: 0.7023 (mt) REVERT: G 4629 TYR cc_start: 0.8116 (m-80) cc_final: 0.7792 (m-80) REVERT: G 4798 MET cc_start: 0.8701 (mmm) cc_final: 0.8480 (mmp) REVERT: G 4989 MET cc_start: 0.7975 (tmm) cc_final: 0.7664 (tpp) REVERT: I 882 TRP cc_start: 0.6780 (OUTLIER) cc_final: 0.5772 (p-90) REVERT: I 924 MET cc_start: 0.7585 (ptp) cc_final: 0.7281 (pp-130) REVERT: I 941 MET cc_start: 0.5229 (tpp) cc_final: 0.4353 (tpt) REVERT: I 945 LYS cc_start: 0.6649 (OUTLIER) cc_final: 0.6283 (pptt) REVERT: I 960 MET cc_start: 0.4487 (mmm) cc_final: 0.3513 (tpp) REVERT: I 961 MET cc_start: 0.4131 (pmm) cc_final: 0.3269 (pp-130) REVERT: I 1230 MET cc_start: 0.7926 (OUTLIER) cc_final: 0.6874 (mtm) REVERT: I 2932 MET cc_start: 0.5580 (OUTLIER) cc_final: 0.4994 (pp-130) REVERT: I 3112 LEU cc_start: 0.7340 (OUTLIER) cc_final: 0.7103 (mt) REVERT: I 4887 MET cc_start: 0.8258 (mmm) cc_final: 0.7998 (mmp) REVERT: I 4954 MET cc_start: 0.8836 (OUTLIER) cc_final: 0.8576 (mmm) REVERT: J 49 MET cc_start: 0.8033 (ttm) cc_final: 0.7798 (ttm) REVERT: O 57 ARG cc_start: 0.8766 (ptm160) cc_final: 0.8328 (ttt180) outliers start: 232 outliers final: 130 residues processed: 1126 average time/residue: 2.2554 time to fit residues: 3682.6010 Evaluate side-chains 1116 residues out of total 16152 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 151 poor density : 965 time to evaluate : 12.255 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain K residue 52 ILE Chi-restraints excluded: chain K residue 71 MET Chi-restraints excluded: chain K residue 74 ARG Chi-restraints excluded: chain K residue 108 VAL Chi-restraints excluded: chain K residue 145 MET Chi-restraints excluded: chain F residue 8 SER Chi-restraints excluded: chain F residue 14 THR Chi-restraints excluded: chain F residue 17 LYS Chi-restraints excluded: chain F residue 25 HIS Chi-restraints excluded: chain F residue 85 THR Chi-restraints excluded: chain D residue 52 ILE Chi-restraints excluded: chain D residue 55 VAL Chi-restraints excluded: chain E residue 18 LEU Chi-restraints excluded: chain E residue 52 ILE Chi-restraints excluded: chain E residue 74 ARG Chi-restraints excluded: chain C residue 52 ILE Chi-restraints excluded: chain C residue 55 VAL Chi-restraints excluded: chain C residue 86 ARG Chi-restraints excluded: chain C residue 121 VAL Chi-restraints excluded: chain A residue 196 MET Chi-restraints excluded: chain A residue 220 LEU Chi-restraints excluded: chain A residue 882 TRP Chi-restraints excluded: chain A residue 898 ASP Chi-restraints excluded: chain A residue 911 HIS Chi-restraints excluded: chain A residue 913 LEU Chi-restraints excluded: chain A residue 945 LYS Chi-restraints excluded: chain A residue 951 LYS Chi-restraints excluded: chain A residue 958 THR Chi-restraints excluded: chain A residue 959 TYR Chi-restraints excluded: chain A residue 1021 LEU Chi-restraints excluded: chain A residue 1022 VAL Chi-restraints excluded: chain A residue 1230 MET Chi-restraints excluded: chain A residue 1538 THR Chi-restraints excluded: chain A residue 1979 LEU Chi-restraints excluded: chain A residue 2440 MET Chi-restraints excluded: chain A residue 2482 ASP Chi-restraints excluded: chain A residue 2636 PHE Chi-restraints excluded: chain A residue 2666 VAL Chi-restraints excluded: chain A residue 2816 MET Chi-restraints excluded: chain A residue 2981 VAL Chi-restraints excluded: chain A residue 3112 LEU Chi-restraints excluded: chain A residue 3137 LEU Chi-restraints excluded: chain A residue 3511 VAL Chi-restraints excluded: chain A residue 3639 THR Chi-restraints excluded: chain A residue 3751 VAL Chi-restraints excluded: chain A residue 3899 PHE Chi-restraints excluded: chain A residue 4064 MET Chi-restraints excluded: chain A residue 4720 VAL Chi-restraints excluded: chain A residue 4818 MET Chi-restraints excluded: chain B residue 196 MET Chi-restraints excluded: chain B residue 297 GLN Chi-restraints excluded: chain B residue 367 LEU Chi-restraints excluded: chain B residue 862 VAL Chi-restraints excluded: chain B residue 882 TRP Chi-restraints excluded: chain B residue 898 ASP Chi-restraints excluded: chain B residue 913 LEU Chi-restraints excluded: chain B residue 945 LYS Chi-restraints excluded: chain B residue 959 TYR Chi-restraints excluded: chain B residue 1021 LEU Chi-restraints excluded: chain B residue 1022 VAL Chi-restraints excluded: chain B residue 1230 MET Chi-restraints excluded: chain B residue 1538 THR Chi-restraints excluded: chain B residue 1979 LEU Chi-restraints excluded: chain B residue 2440 MET Chi-restraints excluded: chain B residue 2482 ASP Chi-restraints excluded: chain B residue 2636 PHE Chi-restraints excluded: chain B residue 2666 VAL Chi-restraints excluded: chain B residue 2981 VAL Chi-restraints excluded: chain B residue 3112 LEU Chi-restraints excluded: chain B residue 3137 LEU Chi-restraints excluded: chain B residue 3296 LEU Chi-restraints excluded: chain B residue 3511 VAL Chi-restraints excluded: chain B residue 3639 THR Chi-restraints excluded: chain B residue 3899 PHE Chi-restraints excluded: chain B residue 4064 MET Chi-restraints excluded: chain B residue 4720 VAL Chi-restraints excluded: chain B residue 4818 MET Chi-restraints excluded: chain G residue 196 MET Chi-restraints excluded: chain G residue 220 LEU Chi-restraints excluded: chain G residue 862 VAL Chi-restraints excluded: chain G residue 869 ARG Chi-restraints excluded: chain G residue 882 TRP Chi-restraints excluded: chain G residue 898 ASP Chi-restraints excluded: chain G residue 945 LYS Chi-restraints excluded: chain G residue 958 THR Chi-restraints excluded: chain G residue 961 MET Chi-restraints excluded: chain G residue 1021 LEU Chi-restraints excluded: chain G residue 1022 VAL Chi-restraints excluded: chain G residue 1057 ASP Chi-restraints excluded: chain G residue 1170 MET Chi-restraints excluded: chain G residue 1230 MET Chi-restraints excluded: chain G residue 1538 THR Chi-restraints excluded: chain G residue 2008 MET Chi-restraints excluded: chain G residue 2120 MET Chi-restraints excluded: chain G residue 2440 MET Chi-restraints excluded: chain G residue 2482 ASP Chi-restraints excluded: chain G residue 2636 PHE Chi-restraints excluded: chain G residue 2666 VAL Chi-restraints excluded: chain G residue 2981 VAL Chi-restraints excluded: chain G residue 3112 LEU Chi-restraints excluded: chain G residue 3137 LEU Chi-restraints excluded: chain G residue 3296 LEU Chi-restraints excluded: chain G residue 3511 VAL Chi-restraints excluded: chain G residue 3639 THR Chi-restraints excluded: chain G residue 3858 MET Chi-restraints excluded: chain G residue 3899 PHE Chi-restraints excluded: chain G residue 4064 MET Chi-restraints excluded: chain G residue 4720 VAL Chi-restraints excluded: chain G residue 4880 MET Chi-restraints excluded: chain I residue 196 MET Chi-restraints excluded: chain I residue 220 LEU Chi-restraints excluded: chain I residue 862 VAL Chi-restraints excluded: chain I residue 882 TRP Chi-restraints excluded: chain I residue 898 ASP Chi-restraints excluded: chain I residue 908 VAL Chi-restraints excluded: chain I residue 911 HIS Chi-restraints excluded: chain I residue 913 LEU Chi-restraints excluded: chain I residue 945 LYS Chi-restraints excluded: chain I residue 950 LEU Chi-restraints excluded: chain I residue 951 LYS Chi-restraints excluded: chain I residue 959 TYR Chi-restraints excluded: chain I residue 1021 LEU Chi-restraints excluded: chain I residue 1170 MET Chi-restraints excluded: chain I residue 1230 MET Chi-restraints excluded: chain I residue 1527 MET Chi-restraints excluded: chain I residue 1538 THR Chi-restraints excluded: chain I residue 2008 MET Chi-restraints excluded: chain I residue 2482 ASP Chi-restraints excluded: chain I residue 2636 PHE Chi-restraints excluded: chain I residue 2666 VAL Chi-restraints excluded: chain I residue 2932 MET Chi-restraints excluded: chain I residue 2981 VAL Chi-restraints excluded: chain I residue 3112 LEU Chi-restraints excluded: chain I residue 3137 LEU Chi-restraints excluded: chain I residue 3511 VAL Chi-restraints excluded: chain I residue 3639 THR Chi-restraints excluded: chain I residue 3899 PHE Chi-restraints excluded: chain I residue 4161 ARG Chi-restraints excluded: chain I residue 4720 VAL Chi-restraints excluded: chain I residue 4768 LEU Chi-restraints excluded: chain I residue 4954 MET Chi-restraints excluded: chain H residue 2 VAL Chi-restraints excluded: chain H residue 8 SER Chi-restraints excluded: chain H residue 14 THR Chi-restraints excluded: chain H residue 25 HIS Chi-restraints excluded: chain H residue 85 THR Chi-restraints excluded: chain J residue 25 HIS Chi-restraints excluded: chain J residue 85 THR Chi-restraints excluded: chain O residue 17 LYS Chi-restraints excluded: chain O residue 25 HIS Chi-restraints excluded: chain O residue 85 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1856 random chunks: chunk 603 optimal weight: 0.9990 chunk 1615 optimal weight: 2.9990 chunk 354 optimal weight: 3.9990 chunk 1053 optimal weight: 0.8980 chunk 442 optimal weight: 0.9990 chunk 1795 optimal weight: 5.9990 chunk 1490 optimal weight: 10.0000 chunk 831 optimal weight: 0.7980 chunk 149 optimal weight: 0.1980 chunk 594 optimal weight: 40.0000 chunk 942 optimal weight: 6.9990 overall best weight: 0.7784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: K 8 GLN K 111 ASN F 3 GLN D 111 ASN ** E 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 135 GLN ** A 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2092 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2127 GLN A3506 GLN A3998 HIS ** A4009 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A4034 ASN ** B 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2092 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2127 GLN B3052 HIS B3998 HIS ** B4009 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4034 ASN ** G 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2092 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G3052 HIS ** G4009 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G4034 ASN ** I 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2092 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I3052 HIS ** I4009 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4034 ASN H 65 GLN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8093 moved from start: 0.1703 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.090 152832 Z= 0.147 Angle : 0.507 12.832 206960 Z= 0.256 Chirality : 0.039 0.220 22636 Planarity : 0.004 0.070 26860 Dihedral : 7.143 131.845 21138 Min Nonbonded Distance : 2.096 Molprobity Statistics. All-atom Clashscore : 7.30 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.89 % Favored : 97.11 % Rotamer: Outliers : 1.19 % Allowed : 9.47 % Favored : 89.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.88 % 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: 1.59 (0.06), residues: 18548 helix: 2.10 (0.05), residues: 9420 sheet: 0.17 (0.12), residues: 1780 loop : -0.03 (0.08), residues: 7348 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP I2966 HIS 0.009 0.001 HIS G3771 PHE 0.035 0.001 PHE I2973 TYR 0.021 0.001 TYR D 138 ARG 0.017 0.000 ARG B4188 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37096 Ramachandran restraints generated. 18548 Oldfield, 0 Emsley, 18548 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37096 Ramachandran restraints generated. 18548 Oldfield, 0 Emsley, 18548 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1155 residues out of total 16152 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 181 poor density : 974 time to evaluate : 12.543 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: K 3 GLN cc_start: 0.8336 (mp10) cc_final: 0.7989 (mp10) REVERT: K 36 MET cc_start: 0.8808 (mmp) cc_final: 0.8596 (mmt) REVERT: K 49 GLN cc_start: 0.8591 (mm-40) cc_final: 0.7875 (mm-40) REVERT: K 100 ILE cc_start: 0.7996 (mt) cc_final: 0.7716 (mm) REVERT: K 101 SER cc_start: 0.8071 (m) cc_final: 0.7772 (p) REVERT: K 124 MET cc_start: 0.8791 (pmm) cc_final: 0.8481 (pmm) REVERT: K 135 GLN cc_start: 0.8594 (mt0) cc_final: 0.8143 (mt0) REVERT: K 138 TYR cc_start: 0.8620 (t80) cc_final: 0.8204 (t80) REVERT: K 144 MET cc_start: 0.8087 (pp-130) cc_final: 0.7848 (ppp) REVERT: F 57 ARG cc_start: 0.8747 (ptm160) cc_final: 0.8135 (ttt180) REVERT: F 61 GLU cc_start: 0.8282 (mp0) cc_final: 0.8019 (mp0) REVERT: F 65 GLN cc_start: 0.8981 (mt0) cc_final: 0.8697 (mt0) REVERT: D 71 MET cc_start: 0.8237 (ttm) cc_final: 0.8020 (ttp) REVERT: D 135 GLN cc_start: 0.8426 (mt0) cc_final: 0.7722 (mt0) REVERT: D 138 TYR cc_start: 0.8572 (t80) cc_final: 0.7814 (t80) REVERT: D 144 MET cc_start: 0.8049 (tmm) cc_final: 0.7786 (ppp) REVERT: E 3 GLN cc_start: 0.8439 (mp10) cc_final: 0.8092 (mp10) REVERT: E 86 ARG cc_start: 0.8553 (mmm160) cc_final: 0.8024 (mmm160) REVERT: E 90 ARG cc_start: 0.7928 (ptp-170) cc_final: 0.7274 (ptt180) REVERT: E 100 ILE cc_start: 0.7870 (mt) cc_final: 0.7609 (mm) REVERT: E 107 HIS cc_start: 0.8314 (t-90) cc_final: 0.7972 (t70) REVERT: E 108 VAL cc_start: 0.7929 (OUTLIER) cc_final: 0.7680 (p) REVERT: E 135 GLN cc_start: 0.8624 (mt0) cc_final: 0.8315 (mt0) REVERT: C 3 GLN cc_start: 0.8448 (mm110) cc_final: 0.8206 (mp10) REVERT: C 30 LYS cc_start: 0.8892 (OUTLIER) cc_final: 0.8650 (mppt) REVERT: C 49 GLN cc_start: 0.8844 (mm-40) cc_final: 0.8540 (mm-40) REVERT: C 53 ASN cc_start: 0.8583 (m110) cc_final: 0.8361 (m110) REVERT: C 71 MET cc_start: 0.8336 (ttm) cc_final: 0.8065 (ttp) REVERT: A 941 MET cc_start: 0.6962 (mmm) cc_final: 0.5814 (mmt) REVERT: A 945 LYS cc_start: 0.7082 (OUTLIER) cc_final: 0.6669 (pptt) REVERT: A 951 LYS cc_start: 0.7571 (OUTLIER) cc_final: 0.7085 (mppt) REVERT: A 984 LEU cc_start: 0.8918 (tm) cc_final: 0.8644 (tt) REVERT: A 1021 LEU cc_start: 0.9082 (OUTLIER) cc_final: 0.8812 (mt) REVERT: A 1230 MET cc_start: 0.7923 (OUTLIER) cc_final: 0.6863 (mtm) REVERT: A 2932 MET cc_start: 0.5743 (ptp) cc_final: 0.4695 (pp-130) REVERT: A 3112 LEU cc_start: 0.7267 (OUTLIER) cc_final: 0.7042 (mt) REVERT: A 4057 MET cc_start: 0.8624 (ttm) cc_final: 0.8386 (mtp) REVERT: A 4122 MET cc_start: 0.8636 (mmm) cc_final: 0.8343 (mmm) REVERT: A 4818 MET cc_start: 0.6484 (OUTLIER) cc_final: 0.6246 (mpt) REVERT: B 898 ASP cc_start: 0.5759 (OUTLIER) cc_final: 0.4983 (m-30) REVERT: B 945 LYS cc_start: 0.6888 (OUTLIER) cc_final: 0.6625 (pptt) REVERT: B 1230 MET cc_start: 0.7875 (OUTLIER) cc_final: 0.6781 (mtm) REVERT: B 3112 LEU cc_start: 0.7273 (OUTLIER) cc_final: 0.7059 (mt) REVERT: B 3758 MET cc_start: 0.8414 (tpp) cc_final: 0.8212 (mmm) REVERT: B 4989 MET cc_start: 0.8154 (tmm) cc_final: 0.7670 (tpp) REVERT: G 898 ASP cc_start: 0.5156 (OUTLIER) cc_final: 0.4370 (m-30) REVERT: G 941 MET cc_start: 0.4492 (mmp) cc_final: 0.3958 (mmm) REVERT: G 945 LYS cc_start: 0.6769 (OUTLIER) cc_final: 0.6260 (pptt) REVERT: G 1230 MET cc_start: 0.7891 (OUTLIER) cc_final: 0.6766 (mtm) REVERT: G 3112 LEU cc_start: 0.7243 (OUTLIER) cc_final: 0.7001 (mt) REVERT: G 4629 TYR cc_start: 0.8116 (m-80) cc_final: 0.7826 (m-80) REVERT: G 4880 MET cc_start: 0.7863 (OUTLIER) cc_final: 0.7554 (ttm) REVERT: G 4989 MET cc_start: 0.7932 (tmm) cc_final: 0.7665 (tpp) REVERT: I 882 TRP cc_start: 0.6707 (OUTLIER) cc_final: 0.5736 (p-90) REVERT: I 898 ASP cc_start: 0.4987 (OUTLIER) cc_final: 0.4090 (m-30) REVERT: I 924 MET cc_start: 0.7555 (ptp) cc_final: 0.7255 (pp-130) REVERT: I 945 LYS cc_start: 0.6650 (OUTLIER) cc_final: 0.6260 (pptt) REVERT: I 960 MET cc_start: 0.4875 (mmm) cc_final: 0.4200 (mmp) REVERT: I 961 MET cc_start: 0.4209 (pmm) cc_final: 0.3336 (pp-130) REVERT: I 1230 MET cc_start: 0.7908 (OUTLIER) cc_final: 0.6812 (mtm) REVERT: I 3112 LEU cc_start: 0.7218 (OUTLIER) cc_final: 0.7015 (mt) REVERT: I 4580 TYR cc_start: 0.8827 (OUTLIER) cc_final: 0.7862 (t80) REVERT: O 57 ARG cc_start: 0.8740 (ptm160) cc_final: 0.8288 (ttt180) outliers start: 181 outliers final: 95 residues processed: 1104 average time/residue: 2.2238 time to fit residues: 3554.9339 Evaluate side-chains 1078 residues out of total 16152 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 118 poor density : 960 time to evaluate : 11.085 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain K residue 52 ILE Chi-restraints excluded: chain K residue 71 MET Chi-restraints excluded: chain K residue 74 ARG Chi-restraints excluded: chain F residue 17 LYS Chi-restraints excluded: chain F residue 25 HIS Chi-restraints excluded: chain D residue 52 ILE Chi-restraints excluded: chain D residue 55 VAL Chi-restraints excluded: chain D residue 105 LEU Chi-restraints excluded: chain E residue 74 ARG Chi-restraints excluded: chain E residue 108 VAL Chi-restraints excluded: chain C residue 30 LYS Chi-restraints excluded: chain C residue 121 VAL Chi-restraints excluded: chain A residue 220 LEU Chi-restraints excluded: chain A residue 882 TRP Chi-restraints excluded: chain A residue 898 ASP Chi-restraints excluded: chain A residue 911 HIS Chi-restraints excluded: chain A residue 913 LEU Chi-restraints excluded: chain A residue 945 LYS Chi-restraints excluded: chain A residue 951 LYS Chi-restraints excluded: chain A residue 958 THR Chi-restraints excluded: chain A residue 959 TYR Chi-restraints excluded: chain A residue 1021 LEU Chi-restraints excluded: chain A residue 1022 VAL Chi-restraints excluded: chain A residue 1230 MET Chi-restraints excluded: chain A residue 1538 THR Chi-restraints excluded: chain A residue 1979 LEU Chi-restraints excluded: chain A residue 2482 ASP Chi-restraints excluded: chain A residue 2636 PHE Chi-restraints excluded: chain A residue 2666 VAL Chi-restraints excluded: chain A residue 2816 MET Chi-restraints excluded: chain A residue 2981 VAL Chi-restraints excluded: chain A residue 3112 LEU Chi-restraints excluded: chain A residue 3639 THR Chi-restraints excluded: chain A residue 3899 PHE Chi-restraints excluded: chain A residue 4720 VAL Chi-restraints excluded: chain A residue 4818 MET Chi-restraints excluded: chain B residue 220 LEU Chi-restraints excluded: chain B residue 297 GLN Chi-restraints excluded: chain B residue 862 VAL Chi-restraints excluded: chain B residue 882 TRP Chi-restraints excluded: chain B residue 898 ASP Chi-restraints excluded: chain B residue 913 LEU Chi-restraints excluded: chain B residue 945 LYS Chi-restraints excluded: chain B residue 959 TYR Chi-restraints excluded: chain B residue 1021 LEU Chi-restraints excluded: chain B residue 1022 VAL Chi-restraints excluded: chain B residue 1230 MET Chi-restraints excluded: chain B residue 1538 THR Chi-restraints excluded: chain B residue 1979 LEU Chi-restraints excluded: chain B residue 2482 ASP Chi-restraints excluded: chain B residue 2636 PHE Chi-restraints excluded: chain B residue 2666 VAL Chi-restraints excluded: chain B residue 2981 VAL Chi-restraints excluded: chain B residue 3112 LEU Chi-restraints excluded: chain B residue 3296 LEU Chi-restraints excluded: chain B residue 3511 VAL Chi-restraints excluded: chain B residue 3639 THR Chi-restraints excluded: chain B residue 3899 PHE Chi-restraints excluded: chain B residue 4720 VAL Chi-restraints excluded: chain G residue 125 ARG Chi-restraints excluded: chain G residue 220 LEU Chi-restraints excluded: chain G residue 862 VAL Chi-restraints excluded: chain G residue 882 TRP Chi-restraints excluded: chain G residue 898 ASP Chi-restraints excluded: chain G residue 945 LYS Chi-restraints excluded: chain G residue 958 THR Chi-restraints excluded: chain G residue 959 TYR Chi-restraints excluded: chain G residue 961 MET Chi-restraints excluded: chain G residue 963 ASN Chi-restraints excluded: chain G residue 1021 LEU Chi-restraints excluded: chain G residue 1022 VAL Chi-restraints excluded: chain G residue 1230 MET Chi-restraints excluded: chain G residue 1538 THR Chi-restraints excluded: chain G residue 2482 ASP Chi-restraints excluded: chain G residue 2666 VAL Chi-restraints excluded: chain G residue 2981 VAL Chi-restraints excluded: chain G residue 3112 LEU Chi-restraints excluded: chain G residue 3296 LEU Chi-restraints excluded: chain G residue 3511 VAL Chi-restraints excluded: chain G residue 3639 THR Chi-restraints excluded: chain G residue 3858 MET Chi-restraints excluded: chain G residue 3899 PHE Chi-restraints excluded: chain G residue 4880 MET Chi-restraints excluded: chain I residue 220 LEU Chi-restraints excluded: chain I residue 862 VAL Chi-restraints excluded: chain I residue 882 TRP Chi-restraints excluded: chain I residue 898 ASP Chi-restraints excluded: chain I residue 908 VAL Chi-restraints excluded: chain I residue 911 HIS Chi-restraints excluded: chain I residue 913 LEU Chi-restraints excluded: chain I residue 945 LYS Chi-restraints excluded: chain I residue 950 LEU Chi-restraints excluded: chain I residue 951 LYS Chi-restraints excluded: chain I residue 959 TYR Chi-restraints excluded: chain I residue 1021 LEU Chi-restraints excluded: chain I residue 1022 VAL Chi-restraints excluded: chain I residue 1170 MET Chi-restraints excluded: chain I residue 1230 MET Chi-restraints excluded: chain I residue 1538 THR Chi-restraints excluded: chain I residue 2482 ASP Chi-restraints excluded: chain I residue 2636 PHE Chi-restraints excluded: chain I residue 2666 VAL Chi-restraints excluded: chain I residue 2981 VAL Chi-restraints excluded: chain I residue 3112 LEU Chi-restraints excluded: chain I residue 3639 THR Chi-restraints excluded: chain I residue 3899 PHE Chi-restraints excluded: chain I residue 4161 ARG Chi-restraints excluded: chain I residue 4580 TYR Chi-restraints excluded: chain I residue 4720 VAL Chi-restraints excluded: chain I residue 4768 LEU Chi-restraints excluded: chain H residue 2 VAL Chi-restraints excluded: chain H residue 8 SER Chi-restraints excluded: chain H residue 25 HIS Chi-restraints excluded: chain H residue 85 THR Chi-restraints excluded: chain J residue 25 HIS Chi-restraints excluded: chain J residue 85 THR Chi-restraints excluded: chain O residue 17 LYS Chi-restraints excluded: chain O residue 25 HIS Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1856 random chunks: chunk 1731 optimal weight: 2.9990 chunk 202 optimal weight: 0.5980 chunk 1023 optimal weight: 5.9990 chunk 1311 optimal weight: 0.9980 chunk 1016 optimal weight: 4.9990 chunk 1511 optimal weight: 10.0000 chunk 1002 optimal weight: 6.9990 chunk 1788 optimal weight: 4.9990 chunk 1119 optimal weight: 0.9990 chunk 1090 optimal weight: 1.9990 chunk 825 optimal weight: 20.0000 overall best weight: 1.5186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: K 111 ASN F 3 GLN D 8 GLN D 53 ASN ** E 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2092 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A4009 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2092 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2127 GLN ** B4009 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2092 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G4009 GLN ** I 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2092 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I2127 GLN ** I4009 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 65 GLN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8099 moved from start: 0.1753 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 152832 Z= 0.180 Angle : 0.516 14.004 206960 Z= 0.259 Chirality : 0.039 0.222 22636 Planarity : 0.004 0.068 26860 Dihedral : 7.037 133.932 21138 Min Nonbonded Distance : 2.104 Molprobity Statistics. All-atom Clashscore : 7.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.82 % Favored : 97.18 % Rotamer: Outliers : 1.22 % Allowed : 9.60 % Favored : 89.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.88 % 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: 1.63 (0.06), residues: 18548 helix: 2.13 (0.05), residues: 9448 sheet: 0.18 (0.12), residues: 1780 loop : -0.02 (0.08), residues: 7320 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 515 HIS 0.009 0.001 HIS I3771 PHE 0.035 0.001 PHE I2973 TYR 0.019 0.001 TYR K 138 ARG 0.019 0.000 ARG C 86 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37096 Ramachandran restraints generated. 18548 Oldfield, 0 Emsley, 18548 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37096 Ramachandran restraints generated. 18548 Oldfield, 0 Emsley, 18548 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1166 residues out of total 16152 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 185 poor density : 981 time to evaluate : 12.552 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: K 3 GLN cc_start: 0.8353 (mp10) cc_final: 0.7998 (mp10) REVERT: K 49 GLN cc_start: 0.8604 (mm-40) cc_final: 0.7884 (mm-40) REVERT: K 86 ARG cc_start: 0.8674 (mmm-85) cc_final: 0.7597 (mmm160) REVERT: K 100 ILE cc_start: 0.7979 (mt) cc_final: 0.7698 (mm) REVERT: K 101 SER cc_start: 0.8069 (m) cc_final: 0.7764 (p) REVERT: K 135 GLN cc_start: 0.8551 (mt0) cc_final: 0.8067 (mt0) REVERT: K 138 TYR cc_start: 0.8455 (t80) cc_final: 0.7750 (t80) REVERT: F 32 ASP cc_start: 0.8351 (p0) cc_final: 0.8108 (p0) REVERT: F 57 ARG cc_start: 0.8761 (ptm160) cc_final: 0.8188 (ttt180) REVERT: F 65 GLN cc_start: 0.8976 (mt0) cc_final: 0.8687 (mt0) REVERT: D 71 MET cc_start: 0.8288 (ttm) cc_final: 0.8022 (ttp) REVERT: D 86 ARG cc_start: 0.8299 (mmm-85) cc_final: 0.7874 (mmm160) REVERT: D 135 GLN cc_start: 0.8423 (mt0) cc_final: 0.7745 (mt0) REVERT: D 144 MET cc_start: 0.7995 (tmm) cc_final: 0.7678 (ppp) REVERT: E 3 GLN cc_start: 0.8446 (mp10) cc_final: 0.8034 (mp10) REVERT: E 86 ARG cc_start: 0.8562 (mmm160) cc_final: 0.8289 (mmm160) REVERT: E 100 ILE cc_start: 0.7861 (mt) cc_final: 0.7603 (mm) REVERT: E 107 HIS cc_start: 0.8318 (t-90) cc_final: 0.7998 (t70) REVERT: E 135 GLN cc_start: 0.8615 (mt0) cc_final: 0.8300 (mt0) REVERT: C 3 GLN cc_start: 0.8452 (mm110) cc_final: 0.8209 (mp10) REVERT: C 30 LYS cc_start: 0.8887 (OUTLIER) cc_final: 0.8643 (mppt) REVERT: C 49 GLN cc_start: 0.8823 (mm-40) cc_final: 0.8528 (mm-40) REVERT: C 53 ASN cc_start: 0.8581 (m110) cc_final: 0.8377 (m110) REVERT: C 71 MET cc_start: 0.8312 (ttm) cc_final: 0.8065 (ttp) REVERT: C 86 ARG cc_start: 0.8349 (mmm160) cc_final: 0.8088 (mmm-85) REVERT: C 90 ARG cc_start: 0.8385 (mpp-170) cc_final: 0.7953 (mpp80) REVERT: C 144 MET cc_start: 0.8246 (tmm) cc_final: 0.7980 (ppp) REVERT: A 941 MET cc_start: 0.6897 (mmm) cc_final: 0.6195 (mmm) REVERT: A 945 LYS cc_start: 0.7059 (OUTLIER) cc_final: 0.6664 (pptt) REVERT: A 950 LEU cc_start: 0.3597 (OUTLIER) cc_final: 0.2662 (tt) REVERT: A 951 LYS cc_start: 0.7630 (OUTLIER) cc_final: 0.7078 (mppt) REVERT: A 984 LEU cc_start: 0.8911 (OUTLIER) cc_final: 0.8641 (tt) REVERT: A 1021 LEU cc_start: 0.9092 (OUTLIER) cc_final: 0.8818 (mt) REVERT: A 1230 MET cc_start: 0.7926 (OUTLIER) cc_final: 0.6801 (mtm) REVERT: A 1648 MET cc_start: 0.8796 (ptp) cc_final: 0.8572 (ptp) REVERT: A 2932 MET cc_start: 0.5765 (ptp) cc_final: 0.4685 (pp-130) REVERT: A 3112 LEU cc_start: 0.7381 (OUTLIER) cc_final: 0.7127 (mt) REVERT: A 4057 MET cc_start: 0.8629 (ttm) cc_final: 0.8376 (mtp) REVERT: A 4122 MET cc_start: 0.8637 (mmm) cc_final: 0.8336 (mmm) REVERT: A 4768 LEU cc_start: 0.8542 (OUTLIER) cc_final: 0.7978 (pp) REVERT: B 898 ASP cc_start: 0.5706 (OUTLIER) cc_final: 0.4935 (m-30) REVERT: B 941 MET cc_start: 0.6260 (mmm) cc_final: 0.5591 (mmp) REVERT: B 945 LYS cc_start: 0.6881 (OUTLIER) cc_final: 0.6645 (pptt) REVERT: B 961 MET cc_start: 0.3666 (pmm) cc_final: 0.3425 (pmm) REVERT: B 1230 MET cc_start: 0.7905 (OUTLIER) cc_final: 0.6772 (mtm) REVERT: B 1648 MET cc_start: 0.8810 (ptp) cc_final: 0.8580 (ptp) REVERT: B 2816 MET cc_start: 0.5286 (OUTLIER) cc_final: 0.4882 (ptt) REVERT: B 3112 LEU cc_start: 0.7206 (OUTLIER) cc_final: 0.6987 (mt) REVERT: B 3239 MET cc_start: 0.7683 (mmm) cc_final: 0.7359 (mmm) REVERT: B 3758 MET cc_start: 0.8426 (tpp) cc_final: 0.8213 (mmm) REVERT: G 898 ASP cc_start: 0.5090 (OUTLIER) cc_final: 0.4317 (m-30) REVERT: G 941 MET cc_start: 0.4653 (mmp) cc_final: 0.4323 (mmm) REVERT: G 945 LYS cc_start: 0.6763 (OUTLIER) cc_final: 0.6237 (pptt) REVERT: G 1057 ASP cc_start: 0.7911 (OUTLIER) cc_final: 0.7470 (t70) REVERT: G 1230 MET cc_start: 0.7918 (OUTLIER) cc_final: 0.6765 (mtm) REVERT: G 1648 MET cc_start: 0.8782 (ptp) cc_final: 0.8553 (ptp) REVERT: G 1996 ARG cc_start: 0.8122 (mmm160) cc_final: 0.7842 (mmp80) REVERT: G 3112 LEU cc_start: 0.7248 (OUTLIER) cc_final: 0.6999 (mt) REVERT: G 4629 TYR cc_start: 0.8123 (m-80) cc_final: 0.7833 (m-80) REVERT: G 4798 MET cc_start: 0.8718 (mmm) cc_final: 0.8498 (mmp) REVERT: G 4880 MET cc_start: 0.7861 (OUTLIER) cc_final: 0.7562 (ttm) REVERT: G 4989 MET cc_start: 0.7936 (tmm) cc_final: 0.7668 (tpp) REVERT: I 857 ASP cc_start: 0.8041 (t70) cc_final: 0.7823 (t0) REVERT: I 882 TRP cc_start: 0.6727 (OUTLIER) cc_final: 0.5771 (p-90) REVERT: I 898 ASP cc_start: 0.4969 (OUTLIER) cc_final: 0.4106 (m-30) REVERT: I 924 MET cc_start: 0.7560 (ptp) cc_final: 0.7272 (pp-130) REVERT: I 945 LYS cc_start: 0.6716 (OUTLIER) cc_final: 0.6258 (pptt) REVERT: I 960 MET cc_start: 0.4771 (mmm) cc_final: 0.4099 (mmp) REVERT: I 961 MET cc_start: 0.3984 (pmm) cc_final: 0.3139 (pp-130) REVERT: I 1230 MET cc_start: 0.7932 (OUTLIER) cc_final: 0.6808 (mtm) REVERT: I 1648 MET cc_start: 0.8785 (ptp) cc_final: 0.8558 (ptp) REVERT: I 1996 ARG cc_start: 0.8125 (mmm160) cc_final: 0.7849 (mmp80) REVERT: I 2628 PHE cc_start: 0.8608 (t80) cc_final: 0.8371 (t80) REVERT: I 3112 LEU cc_start: 0.7223 (OUTLIER) cc_final: 0.7019 (mt) REVERT: I 4580 TYR cc_start: 0.8845 (OUTLIER) cc_final: 0.7916 (t80) REVERT: H 52 LYS cc_start: 0.8868 (mmmm) cc_final: 0.8615 (mtmm) REVERT: H 54 GLU cc_start: 0.8597 (mt-10) cc_final: 0.8356 (mt-10) REVERT: J 32 ASP cc_start: 0.8222 (p0) cc_final: 0.7943 (p0) REVERT: O 32 ASP cc_start: 0.8267 (p0) cc_final: 0.8018 (p0) outliers start: 185 outliers final: 104 residues processed: 1112 average time/residue: 2.2532 time to fit residues: 3616.6368 Evaluate side-chains 1092 residues out of total 16152 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 130 poor density : 962 time to evaluate : 12.289 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain K residue 52 ILE Chi-restraints excluded: chain K residue 71 MET Chi-restraints excluded: chain K residue 74 ARG Chi-restraints excluded: chain F residue 2 VAL Chi-restraints excluded: chain F residue 8 SER Chi-restraints excluded: chain F residue 17 LYS Chi-restraints excluded: chain F residue 25 HIS Chi-restraints excluded: chain D residue 52 ILE Chi-restraints excluded: chain D residue 55 VAL Chi-restraints excluded: chain D residue 105 LEU Chi-restraints excluded: chain E residue 52 ILE Chi-restraints excluded: chain E residue 74 ARG Chi-restraints excluded: chain C residue 30 LYS Chi-restraints excluded: chain C residue 52 ILE Chi-restraints excluded: chain C residue 55 VAL Chi-restraints excluded: chain A residue 196 MET Chi-restraints excluded: chain A residue 220 LEU Chi-restraints excluded: chain A residue 882 TRP Chi-restraints excluded: chain A residue 898 ASP Chi-restraints excluded: chain A residue 911 HIS Chi-restraints excluded: chain A residue 913 LEU Chi-restraints excluded: chain A residue 945 LYS Chi-restraints excluded: chain A residue 950 LEU Chi-restraints excluded: chain A residue 951 LYS Chi-restraints excluded: chain A residue 958 THR Chi-restraints excluded: chain A residue 959 TYR Chi-restraints excluded: chain A residue 984 LEU Chi-restraints excluded: chain A residue 1021 LEU Chi-restraints excluded: chain A residue 1022 VAL Chi-restraints excluded: chain A residue 1230 MET Chi-restraints excluded: chain A residue 1527 MET Chi-restraints excluded: chain A residue 1538 THR Chi-restraints excluded: chain A residue 2440 MET Chi-restraints excluded: chain A residue 2482 ASP Chi-restraints excluded: chain A residue 2636 PHE Chi-restraints excluded: chain A residue 2666 VAL Chi-restraints excluded: chain A residue 2816 MET Chi-restraints excluded: chain A residue 2981 VAL Chi-restraints excluded: chain A residue 3112 LEU Chi-restraints excluded: chain A residue 3137 LEU Chi-restraints excluded: chain A residue 3511 VAL Chi-restraints excluded: chain A residue 3639 THR Chi-restraints excluded: chain A residue 3899 PHE Chi-restraints excluded: chain A residue 4720 VAL Chi-restraints excluded: chain A residue 4768 LEU Chi-restraints excluded: chain B residue 196 MET Chi-restraints excluded: chain B residue 220 LEU Chi-restraints excluded: chain B residue 297 GLN Chi-restraints excluded: chain B residue 862 VAL Chi-restraints excluded: chain B residue 882 TRP Chi-restraints excluded: chain B residue 898 ASP Chi-restraints excluded: chain B residue 911 HIS Chi-restraints excluded: chain B residue 913 LEU Chi-restraints excluded: chain B residue 945 LYS Chi-restraints excluded: chain B residue 959 TYR Chi-restraints excluded: chain B residue 1021 LEU Chi-restraints excluded: chain B residue 1022 VAL Chi-restraints excluded: chain B residue 1230 MET Chi-restraints excluded: chain B residue 1538 THR Chi-restraints excluded: chain B residue 2482 ASP Chi-restraints excluded: chain B residue 2666 VAL Chi-restraints excluded: chain B residue 2816 MET Chi-restraints excluded: chain B residue 2981 VAL Chi-restraints excluded: chain B residue 3112 LEU Chi-restraints excluded: chain B residue 3137 LEU Chi-restraints excluded: chain B residue 3511 VAL Chi-restraints excluded: chain B residue 3639 THR Chi-restraints excluded: chain B residue 3899 PHE Chi-restraints excluded: chain B residue 4720 VAL Chi-restraints excluded: chain B residue 4818 MET Chi-restraints excluded: chain G residue 125 ARG Chi-restraints excluded: chain G residue 220 LEU Chi-restraints excluded: chain G residue 862 VAL Chi-restraints excluded: chain G residue 882 TRP Chi-restraints excluded: chain G residue 898 ASP Chi-restraints excluded: chain G residue 945 LYS Chi-restraints excluded: chain G residue 958 THR Chi-restraints excluded: chain G residue 959 TYR Chi-restraints excluded: chain G residue 961 MET Chi-restraints excluded: chain G residue 963 ASN Chi-restraints excluded: chain G residue 1021 LEU Chi-restraints excluded: chain G residue 1022 VAL Chi-restraints excluded: chain G residue 1057 ASP Chi-restraints excluded: chain G residue 1230 MET Chi-restraints excluded: chain G residue 1538 THR Chi-restraints excluded: chain G residue 2482 ASP Chi-restraints excluded: chain G residue 2666 VAL Chi-restraints excluded: chain G residue 2981 VAL Chi-restraints excluded: chain G residue 3112 LEU Chi-restraints excluded: chain G residue 3137 LEU Chi-restraints excluded: chain G residue 3511 VAL Chi-restraints excluded: chain G residue 3639 THR Chi-restraints excluded: chain G residue 3858 MET Chi-restraints excluded: chain G residue 3899 PHE Chi-restraints excluded: chain G residue 4720 VAL Chi-restraints excluded: chain G residue 4880 MET Chi-restraints excluded: chain I residue 220 LEU Chi-restraints excluded: chain I residue 862 VAL Chi-restraints excluded: chain I residue 882 TRP Chi-restraints excluded: chain I residue 898 ASP Chi-restraints excluded: chain I residue 908 VAL Chi-restraints excluded: chain I residue 911 HIS Chi-restraints excluded: chain I residue 913 LEU Chi-restraints excluded: chain I residue 945 LYS Chi-restraints excluded: chain I residue 950 LEU Chi-restraints excluded: chain I residue 951 LYS Chi-restraints excluded: chain I residue 959 TYR Chi-restraints excluded: chain I residue 1021 LEU Chi-restraints excluded: chain I residue 1022 VAL Chi-restraints excluded: chain I residue 1230 MET Chi-restraints excluded: chain I residue 1538 THR Chi-restraints excluded: chain I residue 2008 MET Chi-restraints excluded: chain I residue 2482 ASP Chi-restraints excluded: chain I residue 2666 VAL Chi-restraints excluded: chain I residue 2981 VAL Chi-restraints excluded: chain I residue 3112 LEU Chi-restraints excluded: chain I residue 3137 LEU Chi-restraints excluded: chain I residue 3639 THR Chi-restraints excluded: chain I residue 3899 PHE Chi-restraints excluded: chain I residue 4580 TYR Chi-restraints excluded: chain I residue 4720 VAL Chi-restraints excluded: chain I residue 4768 LEU Chi-restraints excluded: chain H residue 8 SER Chi-restraints excluded: chain H residue 17 LYS Chi-restraints excluded: chain H residue 25 HIS Chi-restraints excluded: chain H residue 85 THR Chi-restraints excluded: chain J residue 25 HIS Chi-restraints excluded: chain J residue 85 THR Chi-restraints excluded: chain O residue 17 LYS Chi-restraints excluded: chain O residue 25 HIS Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1856 random chunks: chunk 1106 optimal weight: 1.9990 chunk 714 optimal weight: 5.9990 chunk 1068 optimal weight: 0.2980 chunk 538 optimal weight: 10.0000 chunk 351 optimal weight: 5.9990 chunk 346 optimal weight: 9.9990 chunk 1137 optimal weight: 0.9990 chunk 1218 optimal weight: 6.9990 chunk 884 optimal weight: 9.9990 chunk 166 optimal weight: 8.9990 chunk 1406 optimal weight: 8.9990 overall best weight: 3.0588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: K 8 GLN K 111 ASN F 3 GLN D 53 ASN ** E 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2092 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2127 GLN ** A4009 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 349 GLN ** B 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2092 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4009 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2092 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2092 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I2127 GLN ** I4009 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 3 GLN H 65 GLN O 65 GLN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8123 moved from start: 0.1782 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.065 152832 Z= 0.281 Angle : 0.548 14.158 206960 Z= 0.276 Chirality : 0.041 0.180 22636 Planarity : 0.004 0.075 26860 Dihedral : 7.061 136.932 21134 Min Nonbonded Distance : 2.114 Molprobity Statistics. All-atom Clashscore : 7.01 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.94 % Favored : 97.06 % Rotamer: Outliers : 1.12 % Allowed : 9.79 % Favored : 89.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.88 % 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: 1.57 (0.06), residues: 18548 helix: 2.09 (0.05), residues: 9432 sheet: 0.17 (0.12), residues: 1820 loop : -0.06 (0.08), residues: 7296 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP G 147 HIS 0.009 0.001 HIS G3771 PHE 0.035 0.002 PHE I2973 TYR 0.026 0.001 TYR D 138 ARG 0.017 0.000 ARG A4188 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37096 Ramachandran restraints generated. 18548 Oldfield, 0 Emsley, 18548 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37096 Ramachandran restraints generated. 18548 Oldfield, 0 Emsley, 18548 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1139 residues out of total 16152 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 169 poor density : 970 time to evaluate : 12.468 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: K 3 GLN cc_start: 0.8361 (mp10) cc_final: 0.7996 (mp10) REVERT: K 49 GLN cc_start: 0.8591 (mm-40) cc_final: 0.7929 (mm-40) REVERT: K 86 ARG cc_start: 0.8681 (mmm-85) cc_final: 0.7772 (mmm160) REVERT: K 90 ARG cc_start: 0.8310 (mtt180) cc_final: 0.7809 (mtt180) REVERT: K 100 ILE cc_start: 0.8040 (mt) cc_final: 0.7729 (mm) REVERT: K 101 SER cc_start: 0.8054 (m) cc_final: 0.7782 (p) REVERT: K 124 MET cc_start: 0.8775 (pmm) cc_final: 0.8501 (pmm) REVERT: K 135 GLN cc_start: 0.8541 (mt0) cc_final: 0.8074 (mt0) REVERT: K 138 TYR cc_start: 0.8398 (t80) cc_final: 0.7644 (t80) REVERT: K 144 MET cc_start: 0.8084 (pp-130) cc_final: 0.7849 (ppp) REVERT: F 57 ARG cc_start: 0.8710 (ptm160) cc_final: 0.8224 (ttt180) REVERT: F 61 GLU cc_start: 0.8338 (mp0) cc_final: 0.8096 (mp0) REVERT: D 71 MET cc_start: 0.8289 (ttm) cc_final: 0.8052 (ttp) REVERT: D 135 GLN cc_start: 0.8368 (mt0) cc_final: 0.7673 (mt0) REVERT: D 144 MET cc_start: 0.7943 (tmm) cc_final: 0.7621 (ppp) REVERT: E 3 GLN cc_start: 0.8463 (mp10) cc_final: 0.8049 (mp10) REVERT: E 75 LYS cc_start: 0.8685 (mttp) cc_final: 0.8411 (mtpp) REVERT: E 86 ARG cc_start: 0.8552 (mmm160) cc_final: 0.8276 (mmm160) REVERT: E 100 ILE cc_start: 0.7941 (mt) cc_final: 0.7640 (mm) REVERT: E 135 GLN cc_start: 0.8569 (mt0) cc_final: 0.8268 (mt0) REVERT: C 3 GLN cc_start: 0.8458 (mm110) cc_final: 0.8218 (mp10) REVERT: C 18 LEU cc_start: 0.9295 (tt) cc_final: 0.9085 (tp) REVERT: C 30 LYS cc_start: 0.8868 (OUTLIER) cc_final: 0.8640 (mppt) REVERT: C 71 MET cc_start: 0.8349 (ttm) cc_final: 0.8085 (ttp) REVERT: C 86 ARG cc_start: 0.8416 (mmm160) cc_final: 0.7276 (mmm160) REVERT: C 90 ARG cc_start: 0.8398 (mpp-170) cc_final: 0.8162 (mtm-85) REVERT: C 138 TYR cc_start: 0.8413 (t80) cc_final: 0.8163 (t80) REVERT: A 941 MET cc_start: 0.6980 (mmm) cc_final: 0.6300 (mmm) REVERT: A 945 LYS cc_start: 0.7123 (OUTLIER) cc_final: 0.6690 (pptt) REVERT: A 950 LEU cc_start: 0.3575 (OUTLIER) cc_final: 0.2633 (tt) REVERT: A 951 LYS cc_start: 0.7684 (OUTLIER) cc_final: 0.7102 (mppt) REVERT: A 984 LEU cc_start: 0.8919 (OUTLIER) cc_final: 0.8662 (tt) REVERT: A 1021 LEU cc_start: 0.9104 (OUTLIER) cc_final: 0.8839 (mt) REVERT: A 1230 MET cc_start: 0.7962 (OUTLIER) cc_final: 0.6872 (mtm) REVERT: A 2932 MET cc_start: 0.5735 (ptp) cc_final: 0.4633 (pp-130) REVERT: A 3112 LEU cc_start: 0.7355 (OUTLIER) cc_final: 0.7101 (mt) REVERT: A 4057 MET cc_start: 0.8627 (ttm) cc_final: 0.8368 (mtp) REVERT: A 4122 MET cc_start: 0.8635 (mmm) cc_final: 0.8333 (mmm) REVERT: A 4768 LEU cc_start: 0.8566 (OUTLIER) cc_final: 0.8005 (pp) REVERT: B 322 LYS cc_start: 0.8478 (mmmt) cc_final: 0.8192 (tppt) REVERT: B 898 ASP cc_start: 0.5739 (OUTLIER) cc_final: 0.4970 (m-30) REVERT: B 941 MET cc_start: 0.6337 (mmm) cc_final: 0.5758 (mmp) REVERT: B 1021 LEU cc_start: 0.9072 (OUTLIER) cc_final: 0.8823 (mt) REVERT: B 1230 MET cc_start: 0.7936 (OUTLIER) cc_final: 0.6850 (mtm) REVERT: B 2816 MET cc_start: 0.5318 (OUTLIER) cc_final: 0.4901 (ptt) REVERT: B 2932 MET cc_start: 0.5032 (ptp) cc_final: 0.4818 (ptp) REVERT: B 3112 LEU cc_start: 0.7271 (OUTLIER) cc_final: 0.7045 (mt) REVERT: B 3758 MET cc_start: 0.8434 (tpp) cc_final: 0.8212 (mmm) REVERT: G 898 ASP cc_start: 0.5110 (OUTLIER) cc_final: 0.4362 (m-30) REVERT: G 941 MET cc_start: 0.4688 (mmp) cc_final: 0.4333 (mmm) REVERT: G 945 LYS cc_start: 0.6805 (OUTLIER) cc_final: 0.6249 (pptt) REVERT: G 1021 LEU cc_start: 0.9094 (OUTLIER) cc_final: 0.8827 (mt) REVERT: G 1230 MET cc_start: 0.7952 (OUTLIER) cc_final: 0.6836 (mtm) REVERT: G 2186 MET cc_start: 0.8442 (mtp) cc_final: 0.8206 (mtm) REVERT: G 3112 LEU cc_start: 0.7299 (OUTLIER) cc_final: 0.7046 (mt) REVERT: G 4629 TYR cc_start: 0.8122 (m-80) cc_final: 0.7844 (m-80) REVERT: G 4768 LEU cc_start: 0.8749 (OUTLIER) cc_final: 0.8276 (pp) REVERT: G 4798 MET cc_start: 0.8713 (mmm) cc_final: 0.8505 (mmp) REVERT: G 4880 MET cc_start: 0.7886 (OUTLIER) cc_final: 0.7588 (ttm) REVERT: G 4887 MET cc_start: 0.8316 (mmm) cc_final: 0.7874 (mmm) REVERT: I 857 ASP cc_start: 0.8049 (t70) cc_final: 0.7824 (t0) REVERT: I 882 TRP cc_start: 0.6815 (OUTLIER) cc_final: 0.5870 (p-90) REVERT: I 898 ASP cc_start: 0.4954 (OUTLIER) cc_final: 0.4102 (m-30) REVERT: I 924 MET cc_start: 0.7543 (ptp) cc_final: 0.7286 (pp-130) REVERT: I 945 LYS cc_start: 0.6735 (OUTLIER) cc_final: 0.6310 (pptt) REVERT: I 960 MET cc_start: 0.4793 (mmm) cc_final: 0.4113 (mmp) REVERT: I 961 MET cc_start: 0.3944 (pmm) cc_final: 0.3150 (pp-130) REVERT: I 1230 MET cc_start: 0.7955 (OUTLIER) cc_final: 0.6877 (mtm) REVERT: I 3112 LEU cc_start: 0.7302 (OUTLIER) cc_final: 0.7084 (mt) REVERT: H 32 ASP cc_start: 0.8328 (p0) cc_final: 0.8101 (p0) REVERT: H 53 GLN cc_start: 0.8838 (mp-120) cc_final: 0.8632 (mp10) REVERT: O 57 ARG cc_start: 0.8763 (ptm160) cc_final: 0.8278 (ttt180) outliers start: 169 outliers final: 108 residues processed: 1089 average time/residue: 2.2839 time to fit residues: 3593.7171 Evaluate side-chains 1096 residues out of total 16152 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 134 poor density : 962 time to evaluate : 12.555 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain K residue 52 ILE Chi-restraints excluded: chain K residue 71 MET Chi-restraints excluded: chain K residue 74 ARG Chi-restraints excluded: chain F residue 8 SER Chi-restraints excluded: chain F residue 17 LYS Chi-restraints excluded: chain F residue 25 HIS Chi-restraints excluded: chain D residue 52 ILE Chi-restraints excluded: chain D residue 55 VAL Chi-restraints excluded: chain E residue 18 LEU Chi-restraints excluded: chain E residue 52 ILE Chi-restraints excluded: chain E residue 53 ASN Chi-restraints excluded: chain E residue 74 ARG Chi-restraints excluded: chain C residue 30 LYS Chi-restraints excluded: chain C residue 52 ILE Chi-restraints excluded: chain C residue 55 VAL Chi-restraints excluded: chain A residue 196 MET Chi-restraints excluded: chain A residue 220 LEU Chi-restraints excluded: chain A residue 882 TRP Chi-restraints excluded: chain A residue 898 ASP Chi-restraints excluded: chain A residue 911 HIS Chi-restraints excluded: chain A residue 913 LEU Chi-restraints excluded: chain A residue 945 LYS Chi-restraints excluded: chain A residue 950 LEU Chi-restraints excluded: chain A residue 951 LYS Chi-restraints excluded: chain A residue 958 THR Chi-restraints excluded: chain A residue 959 TYR Chi-restraints excluded: chain A residue 984 LEU Chi-restraints excluded: chain A residue 1021 LEU Chi-restraints excluded: chain A residue 1022 VAL Chi-restraints excluded: chain A residue 1230 MET Chi-restraints excluded: chain A residue 1538 THR Chi-restraints excluded: chain A residue 1979 LEU Chi-restraints excluded: chain A residue 2440 MET Chi-restraints excluded: chain A residue 2482 ASP Chi-restraints excluded: chain A residue 2636 PHE Chi-restraints excluded: chain A residue 2666 VAL Chi-restraints excluded: chain A residue 2816 MET Chi-restraints excluded: chain A residue 2981 VAL Chi-restraints excluded: chain A residue 3112 LEU Chi-restraints excluded: chain A residue 3137 LEU Chi-restraints excluded: chain A residue 3511 VAL Chi-restraints excluded: chain A residue 3639 THR Chi-restraints excluded: chain A residue 3899 PHE Chi-restraints excluded: chain A residue 4064 MET Chi-restraints excluded: chain A residue 4720 VAL Chi-restraints excluded: chain A residue 4768 LEU Chi-restraints excluded: chain B residue 196 MET Chi-restraints excluded: chain B residue 297 GLN Chi-restraints excluded: chain B residue 862 VAL Chi-restraints excluded: chain B residue 882 TRP Chi-restraints excluded: chain B residue 898 ASP Chi-restraints excluded: chain B residue 911 HIS Chi-restraints excluded: chain B residue 913 LEU Chi-restraints excluded: chain B residue 959 TYR Chi-restraints excluded: chain B residue 1021 LEU Chi-restraints excluded: chain B residue 1022 VAL Chi-restraints excluded: chain B residue 1230 MET Chi-restraints excluded: chain B residue 1527 MET Chi-restraints excluded: chain B residue 1538 THR Chi-restraints excluded: chain B residue 2440 MET Chi-restraints excluded: chain B residue 2482 ASP Chi-restraints excluded: chain B residue 2636 PHE Chi-restraints excluded: chain B residue 2666 VAL Chi-restraints excluded: chain B residue 2816 MET Chi-restraints excluded: chain B residue 2981 VAL Chi-restraints excluded: chain B residue 3112 LEU Chi-restraints excluded: chain B residue 3137 LEU Chi-restraints excluded: chain B residue 3511 VAL Chi-restraints excluded: chain B residue 3639 THR Chi-restraints excluded: chain B residue 3899 PHE Chi-restraints excluded: chain B residue 4720 VAL Chi-restraints excluded: chain B residue 4818 MET Chi-restraints excluded: chain G residue 125 ARG Chi-restraints excluded: chain G residue 220 LEU Chi-restraints excluded: chain G residue 862 VAL Chi-restraints excluded: chain G residue 869 ARG Chi-restraints excluded: chain G residue 882 TRP Chi-restraints excluded: chain G residue 898 ASP Chi-restraints excluded: chain G residue 945 LYS Chi-restraints excluded: chain G residue 959 TYR Chi-restraints excluded: chain G residue 961 MET Chi-restraints excluded: chain G residue 963 ASN Chi-restraints excluded: chain G residue 1021 LEU Chi-restraints excluded: chain G residue 1022 VAL Chi-restraints excluded: chain G residue 1230 MET Chi-restraints excluded: chain G residue 1538 THR Chi-restraints excluded: chain G residue 2482 ASP Chi-restraints excluded: chain G residue 2636 PHE Chi-restraints excluded: chain G residue 2666 VAL Chi-restraints excluded: chain G residue 2981 VAL Chi-restraints excluded: chain G residue 3112 LEU Chi-restraints excluded: chain G residue 3137 LEU Chi-restraints excluded: chain G residue 3511 VAL Chi-restraints excluded: chain G residue 3639 THR Chi-restraints excluded: chain G residue 3899 PHE Chi-restraints excluded: chain G residue 4064 MET Chi-restraints excluded: chain G residue 4720 VAL Chi-restraints excluded: chain G residue 4768 LEU Chi-restraints excluded: chain G residue 4880 MET Chi-restraints excluded: chain I residue 196 MET Chi-restraints excluded: chain I residue 220 LEU Chi-restraints excluded: chain I residue 862 VAL Chi-restraints excluded: chain I residue 882 TRP Chi-restraints excluded: chain I residue 898 ASP Chi-restraints excluded: chain I residue 908 VAL Chi-restraints excluded: chain I residue 911 HIS Chi-restraints excluded: chain I residue 945 LYS Chi-restraints excluded: chain I residue 950 LEU Chi-restraints excluded: chain I residue 951 LYS Chi-restraints excluded: chain I residue 959 TYR Chi-restraints excluded: chain I residue 1021 LEU Chi-restraints excluded: chain I residue 1230 MET Chi-restraints excluded: chain I residue 1538 THR Chi-restraints excluded: chain I residue 1979 LEU Chi-restraints excluded: chain I residue 2482 ASP Chi-restraints excluded: chain I residue 2666 VAL Chi-restraints excluded: chain I residue 2747 ILE Chi-restraints excluded: chain I residue 2981 VAL Chi-restraints excluded: chain I residue 3112 LEU Chi-restraints excluded: chain I residue 3137 LEU Chi-restraints excluded: chain I residue 3511 VAL Chi-restraints excluded: chain I residue 3639 THR Chi-restraints excluded: chain I residue 3899 PHE Chi-restraints excluded: chain I residue 4720 VAL Chi-restraints excluded: chain I residue 4768 LEU Chi-restraints excluded: chain H residue 8 SER Chi-restraints excluded: chain H residue 25 HIS Chi-restraints excluded: chain H residue 85 THR Chi-restraints excluded: chain J residue 2 VAL Chi-restraints excluded: chain J residue 14 THR Chi-restraints excluded: chain J residue 25 HIS Chi-restraints excluded: chain J residue 85 THR Chi-restraints excluded: chain O residue 17 LYS Chi-restraints excluded: chain O residue 25 HIS Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1856 random chunks: chunk 1627 optimal weight: 0.8980 chunk 1713 optimal weight: 0.7980 chunk 1563 optimal weight: 1.9990 chunk 1667 optimal weight: 0.9990 chunk 1003 optimal weight: 4.9990 chunk 726 optimal weight: 2.9990 chunk 1309 optimal weight: 6.9990 chunk 511 optimal weight: 0.7980 chunk 1506 optimal weight: 5.9990 chunk 1576 optimal weight: 6.9990 chunk 1661 optimal weight: 20.0000 overall best weight: 1.0984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 3 GLN D 53 ASN ** E 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 877 ASN ** A 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2092 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A4009 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 349 GLN ** B 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2092 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4009 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2092 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2092 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4009 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 65 GLN O 65 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8093 moved from start: 0.1848 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.069 152832 Z= 0.159 Angle : 0.521 14.157 206960 Z= 0.261 Chirality : 0.039 0.180 22636 Planarity : 0.004 0.077 26860 Dihedral : 6.902 139.005 21129 Min Nonbonded Distance : 2.134 Molprobity Statistics. All-atom Clashscore : 7.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.93 % Favored : 97.07 % Rotamer: Outliers : 0.94 % Allowed : 10.00 % Favored : 89.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % 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: 1.63 (0.06), residues: 18548 helix: 2.15 (0.05), residues: 9448 sheet: 0.17 (0.12), residues: 1780 loop : -0.04 (0.08), residues: 7320 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP I1452 HIS 0.008 0.001 HIS I3771 PHE 0.036 0.001 PHE I2973 TYR 0.016 0.001 TYR C 138 ARG 0.018 0.000 ARG D 90 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37096 Ramachandran restraints generated. 18548 Oldfield, 0 Emsley, 18548 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37096 Ramachandran restraints generated. 18548 Oldfield, 0 Emsley, 18548 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1116 residues out of total 16152 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 140 poor density : 976 time to evaluate : 12.503 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: K 3 GLN cc_start: 0.8385 (mp10) cc_final: 0.8046 (mp10) REVERT: K 49 GLN cc_start: 0.8605 (mm-40) cc_final: 0.8220 (mm-40) REVERT: K 86 ARG cc_start: 0.8679 (mmm-85) cc_final: 0.8424 (mmm-85) REVERT: K 100 ILE cc_start: 0.7977 (mt) cc_final: 0.7694 (mm) REVERT: K 101 SER cc_start: 0.8073 (m) cc_final: 0.7783 (p) REVERT: K 124 MET cc_start: 0.8743 (pmm) cc_final: 0.8451 (pmm) REVERT: K 135 GLN cc_start: 0.8594 (mt0) cc_final: 0.8091 (mt0) REVERT: K 138 TYR cc_start: 0.8391 (t80) cc_final: 0.8136 (t80) REVERT: K 144 MET cc_start: 0.8018 (pp-130) cc_final: 0.7709 (ppp) REVERT: F 32 ASP cc_start: 0.8342 (p0) cc_final: 0.8130 (p0) REVERT: F 57 ARG cc_start: 0.8731 (ptm160) cc_final: 0.8268 (ttt180) REVERT: F 65 GLN cc_start: 0.8978 (mt0) cc_final: 0.8719 (mt0) REVERT: D 71 MET cc_start: 0.8275 (ttm) cc_final: 0.8046 (ttp) REVERT: D 135 GLN cc_start: 0.8398 (mt0) cc_final: 0.8166 (mt0) REVERT: D 144 MET cc_start: 0.7889 (tmm) cc_final: 0.7560 (ppp) REVERT: E 3 GLN cc_start: 0.8480 (mp10) cc_final: 0.8092 (mp10) REVERT: E 86 ARG cc_start: 0.8552 (mmm160) cc_final: 0.8289 (mmm160) REVERT: E 100 ILE cc_start: 0.7850 (mt) cc_final: 0.7586 (mm) REVERT: E 135 GLN cc_start: 0.8584 (mt0) cc_final: 0.8267 (mt0) REVERT: C 3 GLN cc_start: 0.8448 (mm110) cc_final: 0.8061 (mp10) REVERT: C 30 LYS cc_start: 0.8861 (OUTLIER) cc_final: 0.8632 (mppt) REVERT: C 71 MET cc_start: 0.8316 (ttm) cc_final: 0.8055 (ttp) REVERT: C 77 LYS cc_start: 0.8710 (ttmt) cc_final: 0.8456 (ttmm) REVERT: C 86 ARG cc_start: 0.8487 (mmm160) cc_final: 0.7692 (mmm-85) REVERT: C 90 ARG cc_start: 0.8443 (mpp-170) cc_final: 0.8172 (mtm-85) REVERT: A 941 MET cc_start: 0.6949 (mmm) cc_final: 0.6302 (mmm) REVERT: A 945 LYS cc_start: 0.7089 (OUTLIER) cc_final: 0.6657 (pptt) REVERT: A 950 LEU cc_start: 0.3568 (OUTLIER) cc_final: 0.2620 (tt) REVERT: A 951 LYS cc_start: 0.7665 (OUTLIER) cc_final: 0.7089 (mppt) REVERT: A 984 LEU cc_start: 0.8914 (OUTLIER) cc_final: 0.8670 (tt) REVERT: A 1021 LEU cc_start: 0.9088 (OUTLIER) cc_final: 0.8814 (mt) REVERT: A 1230 MET cc_start: 0.7922 (OUTLIER) cc_final: 0.6804 (mtm) REVERT: A 2932 MET cc_start: 0.5638 (ptp) cc_final: 0.4533 (pp-130) REVERT: A 3112 LEU cc_start: 0.7349 (OUTLIER) cc_final: 0.7099 (mt) REVERT: A 4057 MET cc_start: 0.8612 (ttm) cc_final: 0.8370 (mtp) REVERT: A 4122 MET cc_start: 0.8638 (mmm) cc_final: 0.8351 (mmm) REVERT: A 4768 LEU cc_start: 0.8555 (OUTLIER) cc_final: 0.8003 (pp) REVERT: B 322 LYS cc_start: 0.8445 (mmmt) cc_final: 0.8188 (tppt) REVERT: B 898 ASP cc_start: 0.5789 (OUTLIER) cc_final: 0.5052 (m-30) REVERT: B 941 MET cc_start: 0.6346 (mmm) cc_final: 0.5907 (mmp) REVERT: B 1230 MET cc_start: 0.7892 (OUTLIER) cc_final: 0.6766 (mtm) REVERT: B 1648 MET cc_start: 0.8813 (ptp) cc_final: 0.8581 (ptp) REVERT: B 3112 LEU cc_start: 0.7240 (OUTLIER) cc_final: 0.7015 (mt) REVERT: B 3239 MET cc_start: 0.7753 (mmm) cc_final: 0.7465 (mmm) REVERT: B 3758 MET cc_start: 0.8430 (tpp) cc_final: 0.8205 (mmm) REVERT: G 898 ASP cc_start: 0.5160 (OUTLIER) cc_final: 0.4469 (m-30) REVERT: G 941 MET cc_start: 0.4707 (mmp) cc_final: 0.4416 (mmm) REVERT: G 945 LYS cc_start: 0.6764 (OUTLIER) cc_final: 0.6231 (pptt) REVERT: G 1021 LEU cc_start: 0.9081 (OUTLIER) cc_final: 0.8808 (mt) REVERT: G 1230 MET cc_start: 0.7910 (OUTLIER) cc_final: 0.6760 (mtm) REVERT: G 1648 MET cc_start: 0.8782 (ptp) cc_final: 0.8553 (ptp) REVERT: G 1996 ARG cc_start: 0.8126 (mmm160) cc_final: 0.7851 (mmp80) REVERT: G 3112 LEU cc_start: 0.7248 (OUTLIER) cc_final: 0.7009 (mt) REVERT: G 4629 TYR cc_start: 0.8117 (m-80) cc_final: 0.7856 (m-80) REVERT: G 4768 LEU cc_start: 0.8745 (OUTLIER) cc_final: 0.8274 (pp) REVERT: G 4798 MET cc_start: 0.8728 (mmm) cc_final: 0.8513 (mmp) REVERT: G 4880 MET cc_start: 0.7864 (OUTLIER) cc_final: 0.7572 (ttm) REVERT: G 4989 MET cc_start: 0.7927 (tmm) cc_final: 0.7610 (tpp) REVERT: I 857 ASP cc_start: 0.8040 (t70) cc_final: 0.7828 (t0) REVERT: I 882 TRP cc_start: 0.6786 (OUTLIER) cc_final: 0.5859 (p-90) REVERT: I 898 ASP cc_start: 0.4934 (OUTLIER) cc_final: 0.4109 (m-30) REVERT: I 924 MET cc_start: 0.7526 (ptp) cc_final: 0.7277 (pp-130) REVERT: I 945 LYS cc_start: 0.6825 (OUTLIER) cc_final: 0.6364 (pptt) REVERT: I 960 MET cc_start: 0.4656 (mmm) cc_final: 0.3963 (mmp) REVERT: I 961 MET cc_start: 0.3745 (pmm) cc_final: 0.3054 (pp-130) REVERT: I 1230 MET cc_start: 0.7927 (OUTLIER) cc_final: 0.6796 (mtm) REVERT: I 1648 MET cc_start: 0.8787 (ptp) cc_final: 0.8558 (ptp) REVERT: I 1996 ARG cc_start: 0.8126 (mmm160) cc_final: 0.7887 (mmp80) REVERT: I 3112 LEU cc_start: 0.7256 (OUTLIER) cc_final: 0.7051 (mt) REVERT: J 65 GLN cc_start: 0.8950 (mt0) cc_final: 0.8664 (mt0) REVERT: O 57 ARG cc_start: 0.8756 (ptm160) cc_final: 0.8254 (ttt180) outliers start: 140 outliers final: 98 residues processed: 1082 average time/residue: 2.3392 time to fit residues: 3679.7647 Evaluate side-chains 1089 residues out of total 16152 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 122 poor density : 967 time to evaluate : 12.283 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain K residue 74 ARG Chi-restraints excluded: chain K residue 112 LEU Chi-restraints excluded: chain F residue 8 SER Chi-restraints excluded: chain F residue 17 LYS Chi-restraints excluded: chain F residue 25 HIS Chi-restraints excluded: chain D residue 55 VAL Chi-restraints excluded: chain D residue 105 LEU Chi-restraints excluded: chain E residue 74 ARG Chi-restraints excluded: chain C residue 30 LYS Chi-restraints excluded: chain A residue 196 MET Chi-restraints excluded: chain A residue 220 LEU Chi-restraints excluded: chain A residue 882 TRP Chi-restraints excluded: chain A residue 898 ASP Chi-restraints excluded: chain A residue 911 HIS Chi-restraints excluded: chain A residue 913 LEU Chi-restraints excluded: chain A residue 945 LYS Chi-restraints excluded: chain A residue 950 LEU Chi-restraints excluded: chain A residue 951 LYS Chi-restraints excluded: chain A residue 958 THR Chi-restraints excluded: chain A residue 959 TYR Chi-restraints excluded: chain A residue 984 LEU Chi-restraints excluded: chain A residue 1021 LEU Chi-restraints excluded: chain A residue 1022 VAL Chi-restraints excluded: chain A residue 1072 VAL Chi-restraints excluded: chain A residue 1230 MET Chi-restraints excluded: chain A residue 1538 THR Chi-restraints excluded: chain A residue 2440 MET Chi-restraints excluded: chain A residue 2482 ASP Chi-restraints excluded: chain A residue 2666 VAL Chi-restraints excluded: chain A residue 2816 MET Chi-restraints excluded: chain A residue 2981 VAL Chi-restraints excluded: chain A residue 3112 LEU Chi-restraints excluded: chain A residue 3137 LEU Chi-restraints excluded: chain A residue 3511 VAL Chi-restraints excluded: chain A residue 3639 THR Chi-restraints excluded: chain A residue 3899 PHE Chi-restraints excluded: chain A residue 4720 VAL Chi-restraints excluded: chain A residue 4768 LEU Chi-restraints excluded: chain B residue 297 GLN Chi-restraints excluded: chain B residue 862 VAL Chi-restraints excluded: chain B residue 882 TRP Chi-restraints excluded: chain B residue 898 ASP Chi-restraints excluded: chain B residue 911 HIS Chi-restraints excluded: chain B residue 913 LEU Chi-restraints excluded: chain B residue 959 TYR Chi-restraints excluded: chain B residue 1021 LEU Chi-restraints excluded: chain B residue 1022 VAL Chi-restraints excluded: chain B residue 1072 VAL Chi-restraints excluded: chain B residue 1230 MET Chi-restraints excluded: chain B residue 1527 MET Chi-restraints excluded: chain B residue 1538 THR Chi-restraints excluded: chain B residue 2440 MET Chi-restraints excluded: chain B residue 2482 ASP Chi-restraints excluded: chain B residue 2636 PHE Chi-restraints excluded: chain B residue 2666 VAL Chi-restraints excluded: chain B residue 2981 VAL Chi-restraints excluded: chain B residue 3112 LEU Chi-restraints excluded: chain B residue 3137 LEU Chi-restraints excluded: chain B residue 3511 VAL Chi-restraints excluded: chain B residue 3639 THR Chi-restraints excluded: chain B residue 3899 PHE Chi-restraints excluded: chain B residue 4720 VAL Chi-restraints excluded: chain B residue 4818 MET Chi-restraints excluded: chain G residue 125 ARG Chi-restraints excluded: chain G residue 220 LEU Chi-restraints excluded: chain G residue 862 VAL Chi-restraints excluded: chain G residue 869 ARG Chi-restraints excluded: chain G residue 882 TRP Chi-restraints excluded: chain G residue 898 ASP Chi-restraints excluded: chain G residue 945 LYS Chi-restraints excluded: chain G residue 958 THR Chi-restraints excluded: chain G residue 959 TYR Chi-restraints excluded: chain G residue 961 MET Chi-restraints excluded: chain G residue 963 ASN Chi-restraints excluded: chain G residue 1021 LEU Chi-restraints excluded: chain G residue 1022 VAL Chi-restraints excluded: chain G residue 1230 MET Chi-restraints excluded: chain G residue 1538 THR Chi-restraints excluded: chain G residue 2482 ASP Chi-restraints excluded: chain G residue 2636 PHE Chi-restraints excluded: chain G residue 2666 VAL Chi-restraints excluded: chain G residue 2981 VAL Chi-restraints excluded: chain G residue 3112 LEU Chi-restraints excluded: chain G residue 3137 LEU Chi-restraints excluded: chain G residue 3511 VAL Chi-restraints excluded: chain G residue 3639 THR Chi-restraints excluded: chain G residue 3899 PHE Chi-restraints excluded: chain G residue 4064 MET Chi-restraints excluded: chain G residue 4720 VAL Chi-restraints excluded: chain G residue 4768 LEU Chi-restraints excluded: chain G residue 4880 MET Chi-restraints excluded: chain I residue 220 LEU Chi-restraints excluded: chain I residue 862 VAL Chi-restraints excluded: chain I residue 882 TRP Chi-restraints excluded: chain I residue 898 ASP Chi-restraints excluded: chain I residue 908 VAL Chi-restraints excluded: chain I residue 911 HIS Chi-restraints excluded: chain I residue 945 LYS Chi-restraints excluded: chain I residue 951 LYS Chi-restraints excluded: chain I residue 959 TYR Chi-restraints excluded: chain I residue 1021 LEU Chi-restraints excluded: chain I residue 1072 VAL Chi-restraints excluded: chain I residue 1230 MET Chi-restraints excluded: chain I residue 1538 THR Chi-restraints excluded: chain I residue 2482 ASP Chi-restraints excluded: chain I residue 2666 VAL Chi-restraints excluded: chain I residue 2981 VAL Chi-restraints excluded: chain I residue 3112 LEU Chi-restraints excluded: chain I residue 3137 LEU Chi-restraints excluded: chain I residue 3511 VAL Chi-restraints excluded: chain I residue 3639 THR Chi-restraints excluded: chain I residue 3899 PHE Chi-restraints excluded: chain I residue 4720 VAL Chi-restraints excluded: chain I residue 4768 LEU Chi-restraints excluded: chain H residue 2 VAL Chi-restraints excluded: chain H residue 17 LYS Chi-restraints excluded: chain H residue 25 HIS Chi-restraints excluded: chain H residue 85 THR Chi-restraints excluded: chain J residue 14 THR Chi-restraints excluded: chain J residue 25 HIS Chi-restraints excluded: chain J residue 85 THR Chi-restraints excluded: chain O residue 25 HIS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1856 random chunks: chunk 1094 optimal weight: 3.9990 chunk 1762 optimal weight: 2.9990 chunk 1075 optimal weight: 4.9990 chunk 836 optimal weight: 10.0000 chunk 1225 optimal weight: 3.9990 chunk 1849 optimal weight: 0.8980 chunk 1701 optimal weight: 0.9980 chunk 1472 optimal weight: 50.0000 chunk 152 optimal weight: 0.6980 chunk 1137 optimal weight: 0.9990 chunk 902 optimal weight: 0.0270 overall best weight: 0.7240 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** E 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2092 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2127 GLN ** A4009 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2092 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2127 GLN ** B4009 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2092 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G2127 GLN I 84 ASN ** I 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2092 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I2127 GLN ** I4009 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 65 GLN O 65 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8079 moved from start: 0.1918 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.052 152832 Z= 0.143 Angle : 0.517 14.612 206960 Z= 0.257 Chirality : 0.039 0.183 22636 Planarity : 0.004 0.084 26860 Dihedral : 6.760 141.652 21129 Min Nonbonded Distance : 2.153 Molprobity Statistics. All-atom Clashscore : 7.38 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.88 % Favored : 97.12 % Rotamer: Outliers : 0.91 % Allowed : 10.10 % Favored : 88.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % 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: 1.68 (0.06), residues: 18548 helix: 2.21 (0.05), residues: 9452 sheet: 0.16 (0.12), residues: 1824 loop : -0.04 (0.08), residues: 7272 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP I1452 HIS 0.008 0.001 HIS G3771 PHE 0.035 0.001 PHE B2973 TYR 0.027 0.001 TYR D 138 ARG 0.020 0.000 ARG A4188 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37096 Ramachandran restraints generated. 18548 Oldfield, 0 Emsley, 18548 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37096 Ramachandran restraints generated. 18548 Oldfield, 0 Emsley, 18548 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1116 residues out of total 16152 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 136 poor density : 980 time to evaluate : 12.319 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: K 3 GLN cc_start: 0.8392 (mp10) cc_final: 0.8065 (mp10) REVERT: K 86 ARG cc_start: 0.8691 (mmm-85) cc_final: 0.8392 (mmm-85) REVERT: K 100 ILE cc_start: 0.7947 (mt) cc_final: 0.7630 (mm) REVERT: K 101 SER cc_start: 0.8057 (m) cc_final: 0.7740 (p) REVERT: K 124 MET cc_start: 0.8745 (pmm) cc_final: 0.8461 (pmm) REVERT: K 135 GLN cc_start: 0.8582 (mt0) cc_final: 0.8080 (mt0) REVERT: K 138 TYR cc_start: 0.8394 (t80) cc_final: 0.8097 (t80) REVERT: K 144 MET cc_start: 0.8007 (pp-130) cc_final: 0.7692 (ppp) REVERT: F 57 ARG cc_start: 0.8739 (ptm160) cc_final: 0.8256 (ttt180) REVERT: F 65 GLN cc_start: 0.8959 (mt0) cc_final: 0.8701 (mt0) REVERT: D 71 MET cc_start: 0.8239 (ttm) cc_final: 0.7998 (ttp) REVERT: D 77 LYS cc_start: 0.8731 (ttmt) cc_final: 0.8493 (ttmm) REVERT: D 135 GLN cc_start: 0.8394 (mt0) cc_final: 0.8161 (mt0) REVERT: D 138 TYR cc_start: 0.8276 (t80) cc_final: 0.8061 (t80) REVERT: D 144 MET cc_start: 0.7829 (tmm) cc_final: 0.7497 (ppp) REVERT: E 3 GLN cc_start: 0.8486 (mp10) cc_final: 0.8078 (mp10) REVERT: E 86 ARG cc_start: 0.8534 (mmm160) cc_final: 0.8293 (mmm160) REVERT: E 100 ILE cc_start: 0.7799 (mt) cc_final: 0.7540 (mm) REVERT: E 135 GLN cc_start: 0.8581 (mt0) cc_final: 0.8294 (mt0) REVERT: C 3 GLN cc_start: 0.8452 (mm110) cc_final: 0.8072 (mp10) REVERT: C 30 LYS cc_start: 0.8859 (OUTLIER) cc_final: 0.8626 (mppt) REVERT: C 71 MET cc_start: 0.8289 (ttm) cc_final: 0.8034 (ttp) REVERT: C 77 LYS cc_start: 0.8698 (ttmt) cc_final: 0.8447 (ttmm) REVERT: C 90 ARG cc_start: 0.8442 (mpp-170) cc_final: 0.8152 (mtm-85) REVERT: C 138 TYR cc_start: 0.8350 (t80) cc_final: 0.8138 (t80) REVERT: C 144 MET cc_start: 0.7723 (ppp) cc_final: 0.6980 (ppp) REVERT: A 941 MET cc_start: 0.6932 (mmm) cc_final: 0.6320 (mmm) REVERT: A 945 LYS cc_start: 0.7099 (OUTLIER) cc_final: 0.6637 (pptt) REVERT: A 950 LEU cc_start: 0.3579 (OUTLIER) cc_final: 0.2548 (tt) REVERT: A 951 LYS cc_start: 0.7654 (OUTLIER) cc_final: 0.7105 (mppt) REVERT: A 984 LEU cc_start: 0.8904 (OUTLIER) cc_final: 0.8670 (tt) REVERT: A 1021 LEU cc_start: 0.9085 (OUTLIER) cc_final: 0.8802 (mt) REVERT: A 1230 MET cc_start: 0.7906 (OUTLIER) cc_final: 0.6756 (mtm) REVERT: A 1648 MET cc_start: 0.8779 (ptp) cc_final: 0.8539 (ptp) REVERT: A 2932 MET cc_start: 0.5566 (ptp) cc_final: 0.4471 (pp-130) REVERT: A 3112 LEU cc_start: 0.7243 (OUTLIER) cc_final: 0.7008 (mt) REVERT: A 4057 MET cc_start: 0.8624 (ttm) cc_final: 0.8386 (mtp) REVERT: A 4122 MET cc_start: 0.8641 (mmm) cc_final: 0.8339 (mmm) REVERT: A 4580 TYR cc_start: 0.8786 (OUTLIER) cc_final: 0.7938 (t80) REVERT: A 4768 LEU cc_start: 0.8547 (OUTLIER) cc_final: 0.8020 (pp) REVERT: B 322 LYS cc_start: 0.8437 (mmmt) cc_final: 0.8178 (tppt) REVERT: B 898 ASP cc_start: 0.5781 (OUTLIER) cc_final: 0.5076 (m-30) REVERT: B 941 MET cc_start: 0.6667 (mmm) cc_final: 0.5920 (mmp) REVERT: B 1230 MET cc_start: 0.7883 (OUTLIER) cc_final: 0.6724 (mtm) REVERT: B 1648 MET cc_start: 0.8796 (ptp) cc_final: 0.8543 (ptp) REVERT: B 3112 LEU cc_start: 0.7162 (OUTLIER) cc_final: 0.6955 (mt) REVERT: B 3239 MET cc_start: 0.7726 (mmm) cc_final: 0.7452 (mmm) REVERT: B 3758 MET cc_start: 0.8409 (tpp) cc_final: 0.8185 (mmm) REVERT: G 898 ASP cc_start: 0.5094 (OUTLIER) cc_final: 0.4432 (m-30) REVERT: G 941 MET cc_start: 0.4544 (mmp) cc_final: 0.4150 (mmm) REVERT: G 945 LYS cc_start: 0.6696 (OUTLIER) cc_final: 0.6197 (pptt) REVERT: G 1230 MET cc_start: 0.7897 (OUTLIER) cc_final: 0.6701 (mtm) REVERT: G 1648 MET cc_start: 0.8786 (ptp) cc_final: 0.8534 (ptp) REVERT: G 3112 LEU cc_start: 0.7197 (OUTLIER) cc_final: 0.6959 (mt) REVERT: G 4580 TYR cc_start: 0.8826 (OUTLIER) cc_final: 0.7901 (t80) REVERT: G 4627 MET cc_start: 0.7849 (ppp) cc_final: 0.7467 (ppp) REVERT: G 4629 TYR cc_start: 0.8112 (m-80) cc_final: 0.7880 (m-80) REVERT: G 4768 LEU cc_start: 0.8701 (OUTLIER) cc_final: 0.8269 (pp) REVERT: G 4880 MET cc_start: 0.7849 (OUTLIER) cc_final: 0.7525 (ttm) REVERT: G 4989 MET cc_start: 0.7902 (tmm) cc_final: 0.7594 (tpp) REVERT: I 882 TRP cc_start: 0.6782 (OUTLIER) cc_final: 0.5839 (p-90) REVERT: I 898 ASP cc_start: 0.4963 (OUTLIER) cc_final: 0.4199 (m-30) REVERT: I 924 MET cc_start: 0.7539 (ptp) cc_final: 0.7294 (pp-130) REVERT: I 945 LYS cc_start: 0.6784 (OUTLIER) cc_final: 0.6311 (pptt) REVERT: I 960 MET cc_start: 0.4598 (mmm) cc_final: 0.3889 (mmp) REVERT: I 961 MET cc_start: 0.3522 (pmm) cc_final: 0.2887 (pp-130) REVERT: I 1230 MET cc_start: 0.7918 (OUTLIER) cc_final: 0.6735 (mtm) REVERT: I 1648 MET cc_start: 0.8778 (ptp) cc_final: 0.8542 (ptp) REVERT: I 2628 PHE cc_start: 0.8601 (t80) cc_final: 0.8363 (t80) REVERT: I 2932 MET cc_start: 0.5701 (pmt) cc_final: 0.5316 (pp-130) REVERT: O 49 MET cc_start: 0.8000 (ttm) cc_final: 0.7695 (ttm) outliers start: 136 outliers final: 98 residues processed: 1085 average time/residue: 2.3400 time to fit residues: 3671.7870 Evaluate side-chains 1090 residues out of total 16152 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 122 poor density : 968 time to evaluate : 12.907 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain K residue 74 ARG Chi-restraints excluded: chain F residue 2 VAL Chi-restraints excluded: chain F residue 8 SER Chi-restraints excluded: chain F residue 17 LYS Chi-restraints excluded: chain F residue 25 HIS Chi-restraints excluded: chain D residue 55 VAL Chi-restraints excluded: chain D residue 105 LEU Chi-restraints excluded: chain E residue 52 ILE Chi-restraints excluded: chain E residue 74 ARG Chi-restraints excluded: chain C residue 30 LYS Chi-restraints excluded: chain A residue 196 MET Chi-restraints excluded: chain A residue 220 LEU Chi-restraints excluded: chain A residue 882 TRP Chi-restraints excluded: chain A residue 898 ASP Chi-restraints excluded: chain A residue 911 HIS Chi-restraints excluded: chain A residue 913 LEU Chi-restraints excluded: chain A residue 945 LYS Chi-restraints excluded: chain A residue 950 LEU Chi-restraints excluded: chain A residue 951 LYS Chi-restraints excluded: chain A residue 958 THR Chi-restraints excluded: chain A residue 959 TYR Chi-restraints excluded: chain A residue 984 LEU Chi-restraints excluded: chain A residue 1021 LEU Chi-restraints excluded: chain A residue 1022 VAL Chi-restraints excluded: chain A residue 1072 VAL Chi-restraints excluded: chain A residue 1230 MET Chi-restraints excluded: chain A residue 1538 THR Chi-restraints excluded: chain A residue 2482 ASP Chi-restraints excluded: chain A residue 2666 VAL Chi-restraints excluded: chain A residue 2816 MET Chi-restraints excluded: chain A residue 2981 VAL Chi-restraints excluded: chain A residue 3112 LEU Chi-restraints excluded: chain A residue 3137 LEU Chi-restraints excluded: chain A residue 3511 VAL Chi-restraints excluded: chain A residue 3639 THR Chi-restraints excluded: chain A residue 3899 PHE Chi-restraints excluded: chain A residue 4580 TYR Chi-restraints excluded: chain A residue 4720 VAL Chi-restraints excluded: chain A residue 4768 LEU Chi-restraints excluded: chain B residue 220 LEU Chi-restraints excluded: chain B residue 297 GLN Chi-restraints excluded: chain B residue 857 ASP Chi-restraints excluded: chain B residue 862 VAL Chi-restraints excluded: chain B residue 882 TRP Chi-restraints excluded: chain B residue 898 ASP Chi-restraints excluded: chain B residue 911 HIS Chi-restraints excluded: chain B residue 913 LEU Chi-restraints excluded: chain B residue 959 TYR Chi-restraints excluded: chain B residue 1021 LEU Chi-restraints excluded: chain B residue 1022 VAL Chi-restraints excluded: chain B residue 1072 VAL Chi-restraints excluded: chain B residue 1230 MET Chi-restraints excluded: chain B residue 1538 THR Chi-restraints excluded: chain B residue 2482 ASP Chi-restraints excluded: chain B residue 2666 VAL Chi-restraints excluded: chain B residue 2981 VAL Chi-restraints excluded: chain B residue 3112 LEU Chi-restraints excluded: chain B residue 3137 LEU Chi-restraints excluded: chain B residue 3511 VAL Chi-restraints excluded: chain B residue 3639 THR Chi-restraints excluded: chain B residue 3899 PHE Chi-restraints excluded: chain B residue 4720 VAL Chi-restraints excluded: chain B residue 4818 MET Chi-restraints excluded: chain G residue 125 ARG Chi-restraints excluded: chain G residue 220 LEU Chi-restraints excluded: chain G residue 862 VAL Chi-restraints excluded: chain G residue 869 ARG Chi-restraints excluded: chain G residue 882 TRP Chi-restraints excluded: chain G residue 898 ASP Chi-restraints excluded: chain G residue 945 LYS Chi-restraints excluded: chain G residue 958 THR Chi-restraints excluded: chain G residue 959 TYR Chi-restraints excluded: chain G residue 961 MET Chi-restraints excluded: chain G residue 963 ASN Chi-restraints excluded: chain G residue 1021 LEU Chi-restraints excluded: chain G residue 1022 VAL Chi-restraints excluded: chain G residue 1230 MET Chi-restraints excluded: chain G residue 1538 THR Chi-restraints excluded: chain G residue 2482 ASP Chi-restraints excluded: chain G residue 2636 PHE Chi-restraints excluded: chain G residue 2666 VAL Chi-restraints excluded: chain G residue 2876 GLU Chi-restraints excluded: chain G residue 2981 VAL Chi-restraints excluded: chain G residue 3112 LEU Chi-restraints excluded: chain G residue 3137 LEU Chi-restraints excluded: chain G residue 3639 THR Chi-restraints excluded: chain G residue 3899 PHE Chi-restraints excluded: chain G residue 4580 TYR Chi-restraints excluded: chain G residue 4720 VAL Chi-restraints excluded: chain G residue 4768 LEU Chi-restraints excluded: chain G residue 4880 MET Chi-restraints excluded: chain I residue 220 LEU Chi-restraints excluded: chain I residue 862 VAL Chi-restraints excluded: chain I residue 882 TRP Chi-restraints excluded: chain I residue 898 ASP Chi-restraints excluded: chain I residue 908 VAL Chi-restraints excluded: chain I residue 911 HIS Chi-restraints excluded: chain I residue 945 LYS Chi-restraints excluded: chain I residue 951 LYS Chi-restraints excluded: chain I residue 959 TYR Chi-restraints excluded: chain I residue 963 ASN Chi-restraints excluded: chain I residue 1021 LEU Chi-restraints excluded: chain I residue 1072 VAL Chi-restraints excluded: chain I residue 1230 MET Chi-restraints excluded: chain I residue 1538 THR Chi-restraints excluded: chain I residue 2482 ASP Chi-restraints excluded: chain I residue 2666 VAL Chi-restraints excluded: chain I residue 2981 VAL Chi-restraints excluded: chain I residue 3137 LEU Chi-restraints excluded: chain I residue 3511 VAL Chi-restraints excluded: chain I residue 3639 THR Chi-restraints excluded: chain I residue 3899 PHE Chi-restraints excluded: chain I residue 4720 VAL Chi-restraints excluded: chain I residue 4768 LEU Chi-restraints excluded: chain H residue 2 VAL Chi-restraints excluded: chain H residue 17 LYS Chi-restraints excluded: chain H residue 25 HIS Chi-restraints excluded: chain H residue 85 THR Chi-restraints excluded: chain J residue 14 THR Chi-restraints excluded: chain J residue 25 HIS Chi-restraints excluded: chain J residue 85 THR Chi-restraints excluded: chain O residue 25 HIS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1856 random chunks: chunk 1169 optimal weight: 0.0370 chunk 1568 optimal weight: 0.9990 chunk 451 optimal weight: 3.9990 chunk 1357 optimal weight: 6.9990 chunk 217 optimal weight: 4.9990 chunk 409 optimal weight: 4.9990 chunk 1474 optimal weight: 30.0000 chunk 617 optimal weight: 6.9990 chunk 1514 optimal weight: 6.9990 chunk 186 optimal weight: 4.9990 chunk 271 optimal weight: 8.9990 overall best weight: 3.0066 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: K 8 GLN ** E 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 135 GLN ** A 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1506 GLN ** A2092 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A4009 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2092 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4009 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2092 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 991 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I1506 GLN ** I2092 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I3180 ASN ** I4009 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 65 GLN O 65 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3791 r_free = 0.3791 target = 0.072861 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3338 r_free = 0.3338 target = 0.058462 restraints weight = 1426351.208| |-----------------------------------------------------------------------------| r_work (start): 0.3274 rms_B_bonded: 3.87 r_work: 0.3095 rms_B_bonded: 4.18 restraints_weight: 0.5000 r_work (final): 0.3095 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3094 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3094 r_free = 0.3094 target_work(ls_wunit_k1) = 0.038 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3094 r_free = 0.3094 target_work(ls_wunit_k1) = 0.038 | | occupancies: max = 1.00 min = 0.19 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3094 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8406 moved from start: 0.1926 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.190 152832 Z= 0.203 Angle : 0.549 61.474 206960 Z= 0.275 Chirality : 0.042 2.019 22636 Planarity : 0.004 0.083 26860 Dihedral : 6.753 141.707 21127 Min Nonbonded Distance : 2.153 Molprobity Statistics. All-atom Clashscore : 7.97 Ramachandran Plot: Outliers : 0.01 % Allowed : 2.84 % Favored : 97.15 % Rotamer: Outliers : 0.94 % Allowed : 10.14 % Favored : 88.91 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 0.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % 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: 1.66 (0.06), residues: 18548 helix: 2.18 (0.05), residues: 9452 sheet: 0.18 (0.12), residues: 1792 loop : -0.05 (0.08), residues: 7304 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP I1452 HIS 0.011 0.001 HIS G 181 PHE 0.035 0.001 PHE B2973 TYR 0.023 0.001 TYR D 138 ARG 0.019 0.000 ARG A4188 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 57205.98 seconds wall clock time: 990 minutes 31.42 seconds (59431.42 seconds total)