Starting phenix.real_space_refine on Thu Mar 14 13:09:24 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5tan_8380/03_2024/5tan_8380_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5tan_8380/03_2024/5tan_8380.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5tan_8380/03_2024/5tan_8380.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5tan_8380/03_2024/5tan_8380.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5tan_8380/03_2024/5tan_8380_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5tan_8380/03_2024/5tan_8380_updated.pdb" } resolution = 4.3 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.000 sd= 0.003 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 76 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 4 9.91 5 Zn 4 6.06 5 P 12 5.49 5 S 644 5.16 5 C 76880 2.51 5 N 21524 2.21 5 O 22388 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "B ARG 76": "NH1" <-> "NH2" Residue "B ARG 178": "NH1" <-> "NH2" Residue "B ARG 266": "NH1" <-> "NH2" Residue "B ARG 426": "NH1" <-> "NH2" Residue "B ARG 553": "NH1" <-> "NH2" Residue "B ARG 1271": "NH1" <-> "NH2" Residue "B ARG 1594": "NH1" <-> "NH2" Residue "B ARG 1607": "NH1" <-> "NH2" Residue "B ARG 1656": "NH1" <-> "NH2" Residue "B ARG 1725": "NH1" <-> "NH2" Residue "B ARG 1743": "NH1" <-> "NH2" Residue "B ARG 1797": "NH1" <-> "NH2" Residue "B ARG 1827": "NH1" <-> "NH2" Residue "B ARG 1996": "NH1" <-> "NH2" Residue "B ARG 2140": "NH1" <-> "NH2" Residue "B ARG 2355": "NH1" <-> "NH2" Residue "B ARG 2452": "NH1" <-> "NH2" Residue "B ARG 3648": "NH1" <-> "NH2" Residue "B ARG 3886": "NH1" <-> "NH2" Residue "B ARG 3904": "NH1" <-> "NH2" Residue "B ARG 3949": "NH1" <-> "NH2" Residue "B ARG 3984": "NH1" <-> "NH2" Residue "B ARG 4042": "NH1" <-> "NH2" Residue "B ARG 4137": "NH1" <-> "NH2" Residue "B ARG 4159": "NH1" <-> "NH2" Residue "B ARG 4175": "NH1" <-> "NH2" Residue "B ARG 4192": "NH1" <-> "NH2" Residue "B ARG 4548": "NH1" <-> "NH2" Residue "B ARG 4557": "NH1" <-> "NH2" Residue "B ARG 4563": "NH1" <-> "NH2" Residue "B ARG 4673": "NH1" <-> "NH2" Residue "B ARG 4703": "NH1" <-> "NH2" Residue "B ARG 4722": "NH1" <-> "NH2" Residue "B ARG 4734": "NH1" <-> "NH2" Residue "B ARG 4736": "NH1" <-> "NH2" Residue "B ARG 4824": "NH1" <-> "NH2" Residue "B ARG 4860": "NH1" <-> "NH2" Residue "B ARG 4892": "NH1" <-> "NH2" Residue "B ARG 4913": "NH1" <-> "NH2" Residue "B ARG 5017": "NH1" <-> "NH2" Residue "B ARG 5029": "NH1" <-> "NH2" Residue "E ARG 76": "NH1" <-> "NH2" Residue "E ARG 178": "NH1" <-> "NH2" Residue "E ARG 266": "NH1" <-> "NH2" Residue "E ARG 426": "NH1" <-> "NH2" Residue "E ARG 553": "NH1" <-> "NH2" Residue "E ARG 1271": "NH1" <-> "NH2" Residue "E ARG 1594": "NH1" <-> "NH2" Residue "E ARG 1607": "NH1" <-> "NH2" Residue "E ARG 1656": "NH1" <-> "NH2" Residue "E ARG 1725": "NH1" <-> "NH2" Residue "E ARG 1743": "NH1" <-> "NH2" Residue "E ARG 1797": "NH1" <-> "NH2" Residue "E ARG 1827": "NH1" <-> "NH2" Residue "E ARG 1996": "NH1" <-> "NH2" Residue "E ARG 2140": "NH1" <-> "NH2" Residue "E ARG 2355": "NH1" <-> "NH2" Residue "E ARG 2452": "NH1" <-> "NH2" Residue "E ARG 3648": "NH1" <-> "NH2" Residue "E ARG 3886": "NH1" <-> "NH2" Residue "E ARG 3904": "NH1" <-> "NH2" Residue "E ARG 3949": "NH1" <-> "NH2" Residue "E ARG 3984": "NH1" <-> "NH2" Residue "E ARG 4042": "NH1" <-> "NH2" Residue "E ARG 4137": "NH1" <-> "NH2" Residue "E ARG 4159": "NH1" <-> "NH2" Residue "E ARG 4175": "NH1" <-> "NH2" Residue "E ARG 4192": "NH1" <-> "NH2" Residue "E ARG 4548": "NH1" <-> "NH2" Residue "E ARG 4557": "NH1" <-> "NH2" Residue "E ARG 4563": "NH1" <-> "NH2" Residue "E ARG 4673": "NH1" <-> "NH2" Residue "E ARG 4703": "NH1" <-> "NH2" Residue "E ARG 4722": "NH1" <-> "NH2" Residue "E ARG 4734": "NH1" <-> "NH2" Residue "E ARG 4736": "NH1" <-> "NH2" Residue "E ARG 4824": "NH1" <-> "NH2" Residue "E ARG 4860": "NH1" <-> "NH2" Residue "E ARG 4892": "NH1" <-> "NH2" Residue "E ARG 4913": "NH1" <-> "NH2" Residue "E ARG 5017": "NH1" <-> "NH2" Residue "E ARG 5029": "NH1" <-> "NH2" Residue "I ARG 76": "NH1" <-> "NH2" Residue "I ARG 178": "NH1" <-> "NH2" Residue "I ARG 266": "NH1" <-> "NH2" Residue "I ARG 426": "NH1" <-> "NH2" Residue "I ARG 553": "NH1" <-> "NH2" Residue "I ARG 1271": "NH1" <-> "NH2" Residue "I ARG 1594": "NH1" <-> "NH2" Residue "I ARG 1607": "NH1" <-> "NH2" Residue "I ARG 1656": "NH1" <-> "NH2" Residue "I ARG 1725": "NH1" <-> "NH2" Residue "I ARG 1743": "NH1" <-> "NH2" Residue "I ARG 1797": "NH1" <-> "NH2" Residue "I ARG 1827": "NH1" <-> "NH2" Residue "I ARG 1996": "NH1" <-> "NH2" Residue "I ARG 2140": "NH1" <-> "NH2" Residue "I ARG 2355": "NH1" <-> "NH2" Residue "I ARG 2452": "NH1" <-> "NH2" Residue "I ARG 3648": "NH1" <-> "NH2" Residue "I ARG 3886": "NH1" <-> "NH2" Residue "I ARG 3904": "NH1" <-> "NH2" Residue "I ARG 3949": "NH1" <-> "NH2" Residue "I ARG 3984": "NH1" <-> "NH2" Residue "I ARG 4042": "NH1" <-> "NH2" Residue "I ARG 4137": "NH1" <-> "NH2" Residue "I ARG 4159": "NH1" <-> "NH2" Residue "I ARG 4175": "NH1" <-> "NH2" Residue "I ARG 4192": "NH1" <-> "NH2" Residue "I ARG 4548": "NH1" <-> "NH2" Residue "I ARG 4557": "NH1" <-> "NH2" Residue "I ARG 4563": "NH1" <-> "NH2" Residue "I ARG 4673": "NH1" <-> "NH2" Residue "I ARG 4703": "NH1" <-> "NH2" Residue "I ARG 4722": "NH1" <-> "NH2" Residue "I ARG 4734": "NH1" <-> "NH2" Residue "I ARG 4736": "NH1" <-> "NH2" Residue "I ARG 4824": "NH1" <-> "NH2" Residue "I ARG 4860": "NH1" <-> "NH2" Residue "I ARG 4892": "NH1" <-> "NH2" Residue "I ARG 4913": "NH1" <-> "NH2" Residue "I ARG 5017": "NH1" <-> "NH2" Residue "I ARG 5029": "NH1" <-> "NH2" Residue "G ARG 76": "NH1" <-> "NH2" Residue "G ARG 178": "NH1" <-> "NH2" Residue "G ARG 266": "NH1" <-> "NH2" Residue "G ARG 426": "NH1" <-> "NH2" Residue "G ARG 553": "NH1" <-> "NH2" Residue "G ARG 1271": "NH1" <-> "NH2" Residue "G ARG 1594": "NH1" <-> "NH2" Residue "G ARG 1607": "NH1" <-> "NH2" Residue "G ARG 1656": "NH1" <-> "NH2" Residue "G ARG 1725": "NH1" <-> "NH2" Residue "G ARG 1743": "NH1" <-> "NH2" Residue "G ARG 1797": "NH1" <-> "NH2" Residue "G ARG 1827": "NH1" <-> "NH2" Residue "G ARG 1996": "NH1" <-> "NH2" Residue "G ARG 2140": "NH1" <-> "NH2" Residue "G ARG 2355": "NH1" <-> "NH2" Residue "G ARG 2452": "NH1" <-> "NH2" Residue "G ARG 3648": "NH1" <-> "NH2" Residue "G ARG 3886": "NH1" <-> "NH2" Residue "G ARG 3904": "NH1" <-> "NH2" Residue "G ARG 3949": "NH1" <-> "NH2" Residue "G ARG 3984": "NH1" <-> "NH2" Residue "G ARG 4042": "NH1" <-> "NH2" Residue "G ARG 4137": "NH1" <-> "NH2" Residue "G ARG 4159": "NH1" <-> "NH2" Residue "G ARG 4175": "NH1" <-> "NH2" Residue "G ARG 4192": "NH1" <-> "NH2" Residue "G ARG 4548": "NH1" <-> "NH2" Residue "G ARG 4557": "NH1" <-> "NH2" Residue "G ARG 4563": "NH1" <-> "NH2" Residue "G ARG 4673": "NH1" <-> "NH2" Residue "G ARG 4703": "NH1" <-> "NH2" Residue "G ARG 4722": "NH1" <-> "NH2" Residue "G ARG 4734": "NH1" <-> "NH2" Residue "G ARG 4736": "NH1" <-> "NH2" Residue "G ARG 4824": "NH1" <-> "NH2" Residue "G ARG 4860": "NH1" <-> "NH2" Residue "G ARG 4892": "NH1" <-> "NH2" Residue "G ARG 4913": "NH1" <-> "NH2" Residue "G ARG 5017": "NH1" <-> "NH2" Residue "G ARG 5029": "NH1" <-> "NH2" Time to flip residues: 0.24s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 121456 Number of models: 1 Model: "" Number of chains: 12 Chain: "F" Number of atoms: 818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 818 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 7, 'TRANS': 99} Chain: "A" Number of atoms: 818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 818 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 7, 'TRANS': 99} Chain: "H" Number of atoms: 818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 818 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 7, 'TRANS': 99} Chain: "J" Number of atoms: 818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 818 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 7, 'TRANS': 99} Chain: "B" Number of atoms: 29499 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4194, 29499 Classifications: {'peptide': 4194} Incomplete info: {'truncation_to_alanine': 1272} Link IDs: {'PCIS': 1, 'PTRANS': 156, 'TRANS': 4036} Chain breaks: 26 Unresolved chain link angles: 5 Unresolved non-hydrogen bonds: 3079 Unresolved non-hydrogen angles: 4307 Unresolved non-hydrogen dihedrals: 1905 Unresolved non-hydrogen chiralities: 57 Planarities with less than four sites: {'GLN:plan1': 18, 'UNK:plan-1': 926, 'ASP:plan': 46, 'TYR:plan': 2, 'ASN:plan1': 16, 'TRP:plan': 3, 'HIS:plan': 7, 'PHE:plan': 4, 'GLU:plan': 83, 'ARG:plan': 34} Unresolved non-hydrogen planarities: 1786 Chain: "E" Number of atoms: 29499 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4194, 29499 Classifications: {'peptide': 4194} Incomplete info: {'truncation_to_alanine': 1272} Link IDs: {'PCIS': 1, 'PTRANS': 156, 'TRANS': 4036} Chain breaks: 26 Unresolved chain link angles: 5 Unresolved non-hydrogen bonds: 3079 Unresolved non-hydrogen angles: 4307 Unresolved non-hydrogen dihedrals: 1905 Unresolved non-hydrogen chiralities: 57 Planarities with less than four sites: {'GLN:plan1': 18, 'UNK:plan-1': 926, 'ASP:plan': 46, 'TYR:plan': 2, 'ASN:plan1': 16, 'TRP:plan': 3, 'HIS:plan': 7, 'PHE:plan': 4, 'GLU:plan': 83, 'ARG:plan': 34} Unresolved non-hydrogen planarities: 1786 Chain: "I" Number of atoms: 29499 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4194, 29499 Classifications: {'peptide': 4194} Incomplete info: {'truncation_to_alanine': 1272} Link IDs: {'PCIS': 1, 'PTRANS': 156, 'TRANS': 4036} Chain breaks: 26 Unresolved chain link angles: 5 Unresolved non-hydrogen bonds: 3079 Unresolved non-hydrogen angles: 4307 Unresolved non-hydrogen dihedrals: 1905 Unresolved non-hydrogen chiralities: 57 Planarities with less than four sites: {'GLN:plan1': 18, 'UNK:plan-1': 926, 'ASP:plan': 46, 'TYR:plan': 2, 'ASN:plan1': 16, 'TRP:plan': 3, 'HIS:plan': 7, 'PHE:plan': 4, 'GLU:plan': 83, 'ARG:plan': 34} Unresolved non-hydrogen planarities: 1786 Chain: "G" Number of atoms: 29499 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4194, 29499 Classifications: {'peptide': 4194} Incomplete info: {'truncation_to_alanine': 1272} Link IDs: {'PCIS': 1, 'PTRANS': 156, 'TRANS': 4036} Chain breaks: 26 Unresolved chain link angles: 5 Unresolved non-hydrogen bonds: 3079 Unresolved non-hydrogen angles: 4307 Unresolved non-hydrogen dihedrals: 1905 Unresolved non-hydrogen chiralities: 57 Planarities with less than four sites: {'GLN:plan1': 18, 'UNK:plan-1': 926, 'ASP:plan': 46, 'TYR:plan': 2, 'ASN:plan1': 16, 'TRP:plan': 3, 'HIS:plan': 7, 'PHE:plan': 4, 'GLU:plan': 83, 'ARG:plan': 34} Unresolved non-hydrogen planarities: 1786 Chain: "B" Number of atoms: 47 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 47 Unusual residues: {' CA': 1, ' ZN': 1, 'ATP': 1, 'CFF': 1} Classifications: {'undetermined': 4} Link IDs: {None: 3} Chain: "E" Number of atoms: 47 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 47 Unusual residues: {' CA': 1, ' ZN': 1, 'ATP': 1, 'CFF': 1} Classifications: {'undetermined': 4} Link IDs: {None: 3} Chain: "I" Number of atoms: 47 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 47 Unusual residues: {' CA': 1, ' ZN': 1, 'ATP': 1, 'CFF': 1} Classifications: {'undetermined': 4} Link IDs: {None: 3} Chain: "G" Number of atoms: 47 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 47 Unusual residues: {' CA': 1, ' ZN': 1, 'ATP': 1, 'CFF': 1} Classifications: {'undetermined': 4} Link IDs: {None: 3} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 32100 SG CYS B4958 176.442 203.412 89.314 1.00137.87 S ATOM 32125 SG CYS B4961 179.065 203.292 93.130 1.00118.49 S ATOM 61599 SG CYS E4958 203.451 207.592 89.289 1.00137.87 S ATOM 61624 SG CYS E4961 203.329 204.968 93.104 1.00118.49 S ATOM 91098 SG CYS I4958 180.647 176.431 89.309 1.00137.87 S ATOM 91123 SG CYS I4961 180.766 179.056 93.124 1.00118.49 S ATOM A0FW5 SG CYS G4958 207.659 180.626 89.314 1.00137.87 S ATOM A0FWU SG CYS G4961 205.034 180.747 93.128 1.00118.49 S Time building chain proxies: 45.78, per 1000 atoms: 0.38 Number of scatterers: 121456 At special positions: 0 Unit cell: (385.285, 385.285, 210.84, 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 4 19.99 S 644 16.00 P 12 15.00 O 22388 8.00 N 21524 7.00 C 76880 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 33.27 Conformation dependent library (CDL) restraints added in 14.1 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN B5103 " pdb="ZN ZN B5103 " - pdb=" NE2 HIS B4978 " pdb="ZN ZN B5103 " - pdb=" ND1 HIS B4983 " pdb="ZN ZN B5103 " - pdb=" SG CYS B4961 " pdb="ZN ZN B5103 " - pdb=" SG CYS B4958 " pdb=" ZN E5103 " pdb="ZN ZN E5103 " - pdb=" NE2 HIS E4978 " pdb="ZN ZN E5103 " - pdb=" ND1 HIS E4983 " pdb="ZN ZN E5103 " - pdb=" SG CYS E4961 " pdb="ZN ZN E5103 " - pdb=" SG CYS E4958 " pdb=" ZN G5103 " pdb="ZN ZN G5103 " - pdb=" NE2 HIS G4978 " pdb="ZN ZN G5103 " - pdb=" ND1 HIS G4983 " pdb="ZN ZN G5103 " - pdb=" SG CYS G4961 " pdb="ZN ZN G5103 " - pdb=" SG CYS G4958 " pdb=" ZN I5103 " pdb="ZN ZN I5103 " - pdb=" NE2 HIS I4978 " pdb="ZN ZN I5103 " - pdb=" ND1 HIS I4983 " pdb="ZN ZN I5103 " - pdb=" SG CYS I4961 " pdb="ZN ZN I5103 " - pdb=" SG CYS I4958 " Number of angles added : 4 26712 Ramachandran restraints generated. 13356 Oldfield, 0 Emsley, 13356 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 32568 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: 504 helices and 80 sheets defined 55.4% alpha, 8.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 29.89 Creating SS restraints... Processing helix chain 'F' and resid 38 through 43 removed outlier: 4.525A pdb=" N ARG F 42 " --> pdb=" O SER F 38 " (cutoff:3.500A) Processing helix chain 'F' and resid 56 through 67 removed outlier: 3.551A pdb=" N GLY F 62 " --> pdb=" O GLY F 58 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ALA F 64 " --> pdb=" O GLU F 60 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N MET F 66 " --> pdb=" O GLY F 62 " (cutoff:3.500A) removed outlier: 5.543A pdb=" N SER F 67 " --> pdb=" O ALA F 63 " (cutoff:3.500A) Processing helix chain 'F' and resid 77 through 82 removed outlier: 3.765A pdb=" N ALA F 81 " --> pdb=" O THR F 77 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N TYR F 82 " --> pdb=" O PRO F 78 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 77 through 82' Processing helix chain 'A' and resid 38 through 43 removed outlier: 4.526A pdb=" N ARG A 42 " --> pdb=" O SER A 38 " (cutoff:3.500A) Processing helix chain 'A' and resid 56 through 67 removed outlier: 3.552A pdb=" N GLY A 62 " --> pdb=" O GLY A 58 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ALA A 64 " --> pdb=" O GLU A 60 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N MET A 66 " --> pdb=" O GLY A 62 " (cutoff:3.500A) removed outlier: 5.543A pdb=" N SER A 67 " --> pdb=" O ALA A 63 " (cutoff:3.500A) Processing helix chain 'A' and resid 77 through 82 removed outlier: 3.766A pdb=" N ALA A 81 " --> pdb=" O THR A 77 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N TYR A 82 " --> pdb=" O PRO A 78 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 77 through 82' Processing helix chain 'H' and resid 38 through 43 removed outlier: 4.525A pdb=" N ARG H 42 " --> pdb=" O SER H 38 " (cutoff:3.500A) Processing helix chain 'H' and resid 56 through 67 removed outlier: 3.552A pdb=" N GLY H 62 " --> pdb=" O GLY H 58 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA H 64 " --> pdb=" O GLU H 60 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N MET H 66 " --> pdb=" O GLY H 62 " (cutoff:3.500A) removed outlier: 5.543A pdb=" N SER H 67 " --> pdb=" O ALA H 63 " (cutoff:3.500A) Processing helix chain 'H' and resid 77 through 82 removed outlier: 3.765A pdb=" N ALA H 81 " --> pdb=" O THR H 77 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N TYR H 82 " --> pdb=" O PRO H 78 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 77 through 82' Processing helix chain 'J' and resid 38 through 43 removed outlier: 4.526A pdb=" N ARG J 42 " --> pdb=" O SER J 38 " (cutoff:3.500A) Processing helix chain 'J' and resid 56 through 67 removed outlier: 3.552A pdb=" N GLY J 62 " --> pdb=" O GLY J 58 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA J 64 " --> pdb=" O GLU J 60 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N MET J 66 " --> pdb=" O GLY J 62 " (cutoff:3.500A) removed outlier: 5.543A pdb=" N SER J 67 " --> pdb=" O ALA J 63 " (cutoff:3.500A) Processing helix chain 'J' and resid 77 through 82 removed outlier: 3.766A pdb=" N ALA J 81 " --> pdb=" O THR J 77 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N TYR J 82 " --> pdb=" O PRO J 78 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 77 through 82' Processing helix chain 'B' and resid 61 through 66 removed outlier: 4.241A pdb=" N CYS B 65 " --> pdb=" O ASP B 61 " (cutoff:3.500A) removed outlier: 4.256A 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 removed outlier: 3.640A pdb=" N ALA B 83 " --> pdb=" O GLN B 79 " (cutoff:3.500A) removed outlier: 4.302A pdb=" N ASN B 84 " --> pdb=" O GLU B 80 " (cutoff:3.500A) Processing helix chain 'B' and resid 249 through 256 removed outlier: 4.117A pdb=" N CYS B 253 " --> pdb=" O GLY B 249 " (cutoff:3.500A) removed outlier: 6.363A pdb=" N THR B 254 " --> pdb=" O GLY B 250 " (cutoff:3.500A) removed outlier: 4.783A pdb=" N HIS B 255 " --> pdb=" O ALA B 251 " (cutoff:3.500A) removed outlier: 5.239A pdb=" N ALA B 256 " --> pdb=" O VAL B 252 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 249 through 256' Processing helix chain 'B' and resid 308 through 313 removed outlier: 6.548A pdb=" N THR B 312 " --> pdb=" O HIS B 308 " (cutoff:3.500A) removed outlier: 4.809A pdb=" N SER B 313 " --> pdb=" O THR B 309 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 308 through 313' Processing helix chain 'B' and resid 364 through 371 removed outlier: 3.513A pdb=" N LEU B 369 " --> pdb=" O LYS B 365 " (cutoff:3.500A) Processing helix chain 'B' and resid 395 through 422 removed outlier: 4.150A pdb=" N GLN B 399 " --> pdb=" O GLN B 395 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N ARG B 402 " --> pdb=" O SER B 398 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N ILE B 404 " --> pdb=" O ALA B 400 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N HIS B 405 " --> pdb=" O ALA B 401 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N GLN B 413 " --> pdb=" O GLY B 409 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N LYS B 416 " --> pdb=" O ASN B 412 " (cutoff:3.500A) removed outlier: 4.830A pdb=" N GLY B 417 " --> pdb=" O GLN B 413 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N LEU B 418 " --> pdb=" O PHE B 414 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ASP B 419 " --> pdb=" O ILE B 415 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N SER B 420 " --> pdb=" O LYS B 416 " (cutoff:3.500A) removed outlier: 4.218A pdb=" N PHE B 421 " --> pdb=" O GLY B 417 " (cutoff:3.500A) Processing helix chain 'B' and resid 437 through 453 removed outlier: 4.790A pdb=" N VAL B 441 " --> pdb=" O PRO B 437 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N GLY B 450 " --> pdb=" O GLN B 446 " (cutoff:3.500A) Processing helix chain 'B' and resid 460 through 482 removed outlier: 3.734A pdb=" N ARG B 469 " --> pdb=" O GLN B 465 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N ARG B 474 " --> pdb=" O SER B 470 " (cutoff:3.500A) removed outlier: 4.535A pdb=" N PHE B 478 " --> pdb=" O ARG B 474 " (cutoff:3.500A) removed outlier: 4.442A pdb=" N GLN B 479 " --> pdb=" O GLN B 475 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N GLU B 480 " --> pdb=" O SER B 476 " (cutoff:3.500A) removed outlier: 4.854A pdb=" N GLU B 481 " --> pdb=" O LEU B 477 " (cutoff:3.500A) removed outlier: 4.761A pdb=" N GLY B 482 " --> pdb=" O PHE B 478 " (cutoff:3.500A) Processing helix chain 'B' and resid 483 through 496 removed outlier: 4.400A pdb=" N VAL B 487 " --> pdb=" O MET B 483 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N CYS B 490 " --> pdb=" O LEU B 486 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N VAL B 496 " --> pdb=" O ASP B 492 " (cutoff:3.500A) Processing helix chain 'B' and resid 499 through 506 removed outlier: 6.133A pdb=" N PHE B 503 " --> pdb=" O THR B 499 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N ALA B 504 " --> pdb=" O ALA B 500 " (cutoff:3.500A) removed outlier: 4.273A pdb=" N GLU B 505 " --> pdb=" O ALA B 501 " (cutoff:3.500A) removed outlier: 4.814A pdb=" N TYR B 506 " --> pdb=" O HIS B 502 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 499 through 506' Processing helix chain 'B' and resid 508 through 531 removed outlier: 4.158A pdb=" N ALA B 512 " --> pdb=" O GLY B 508 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N GLU B 513 " --> pdb=" O GLU B 509 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N SER B 514 " --> pdb=" O GLU B 510 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N TRP B 515 " --> pdb=" O ALA B 511 " (cutoff:3.500A) removed outlier: 4.727A pdb=" N LYS B 516 " --> pdb=" O ALA B 512 " (cutoff:3.500A) removed outlier: 5.394A pdb=" N GLU B 517 " --> pdb=" O GLU B 513 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N ILE B 530 " --> pdb=" O LEU B 526 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N ARG B 531 " --> pdb=" O ALA B 527 " (cutoff:3.500A) Processing helix chain 'B' and resid 533 through 541 removed outlier: 4.457A pdb=" N CYS B 537 " --> pdb=" O ASN B 533 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N LEU B 539 " --> pdb=" O ALA B 535 " (cutoff:3.500A) removed outlier: 4.539A pdb=" N PHE B 540 " --> pdb=" O ASN B 536 " (cutoff:3.500A) removed outlier: 4.637A pdb=" N SER B 541 " --> pdb=" O CYS B 537 " (cutoff:3.500A) Processing helix chain 'B' and resid 543 through 551 removed outlier: 3.660A pdb=" N VAL B 548 " --> pdb=" O LEU B 544 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N SER B 549 " --> pdb=" O ASP B 545 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N LYS B 550 " --> pdb=" O TRP B 546 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N LEU B 551 " --> pdb=" O VAL B 547 " (cutoff:3.500A) Processing helix chain 'B' and resid 555 through 571 removed outlier: 4.485A pdb=" N GLY B 559 " --> pdb=" O GLU B 555 " (cutoff:3.500A) removed outlier: 5.140A pdb=" N LEU B 561 " --> pdb=" O SER B 557 " (cutoff:3.500A) removed outlier: 4.880A pdb=" N GLU B 562 " --> pdb=" O SER B 558 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N LEU B 564 " --> pdb=" O ILE B 560 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N TYR B 565 " --> pdb=" O LEU B 561 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N ILE B 569 " --> pdb=" O TYR B 565 " (cutoff:3.500A) removed outlier: 4.689A pdb=" N GLU B 570 " --> pdb=" O CYS B 566 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N SER B 571 " --> pdb=" O VAL B 567 " (cutoff:3.500A) Processing helix chain 'B' and resid 572 through 578 removed outlier: 3.568A pdb=" N ILE B 577 " --> pdb=" O GLU B 573 " (cutoff:3.500A) removed outlier: 4.279A pdb=" N ILE B 578 " --> pdb=" O VAL B 574 " (cutoff:3.500A) Processing helix chain 'B' and resid 579 through 594 removed outlier: 6.800A pdb=" N ILE B 583 " --> pdb=" O GLN B 579 " (cutoff:3.500A) Processing helix chain 'B' and resid 596 through 609 removed outlier: 4.143A pdb=" N LEU B 600 " --> pdb=" O ASN B 596 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N LEU B 603 " --> pdb=" O VAL B 599 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N CYS B 607 " --> pdb=" O LEU B 603 " (cutoff:3.500A) removed outlier: 4.402A pdb=" N VAL B 608 " --> pdb=" O CYS B 604 " (cutoff:3.500A) removed outlier: 5.046A pdb=" N CYS B 609 " --> pdb=" O SER B 605 " (cutoff:3.500A) Processing helix chain 'B' and resid 614 through 626 removed outlier: 4.151A pdb=" N GLN B 618 " --> pdb=" O VAL B 614 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ASP B 619 " --> pdb=" O ARG B 615 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU B 620 " --> pdb=" O SER B 616 " (cutoff:3.500A) removed outlier: 5.020A pdb=" N LEU B 626 " --> pdb=" O THR B 622 " (cutoff:3.500A) Processing helix chain 'B' and resid 865 through 890 removed outlier: 3.777A pdb=" N ILE B 870 " --> pdb=" O HIS B 866 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N GLU B 872 " --> pdb=" O GLU B 868 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N LYS B 873 " --> pdb=" O ARG B 869 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N HIS B 879 " --> pdb=" O ALA B 875 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N ARG B 886 " --> pdb=" O TRP B 882 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ILE B 887 " --> pdb=" O ALA B 883 " (cutoff:3.500A) Processing helix chain 'B' and resid 914 through 936 removed outlier: 4.173A pdb=" N ALA B 934 " --> pdb=" O LYS B 930 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N LEU B 935 " --> pdb=" O THR B 931 " (cutoff:3.500A) removed outlier: 5.331A pdb=" N GLY B 936 " --> pdb=" O LEU B 932 " (cutoff:3.500A) Processing helix chain 'B' and resid 944 through 950 removed outlier: 4.891A pdb=" N ASP B 948 " --> pdb=" O GLU B 944 " (cutoff:3.500A) Processing helix chain 'B' and resid 956 through 961 removed outlier: 3.779A pdb=" N MET B 960 " --> pdb=" O PRO B 956 " (cutoff:3.500A) removed outlier: 5.265A pdb=" N MET B 961 " --> pdb=" O LYS B 957 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 956 through 961' Processing helix chain 'B' and resid 979 through 1001 removed outlier: 5.130A pdb=" N THR B 983 " --> pdb=" O PRO B 979 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEU B 984 " --> pdb=" O ALA B 980 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ASP B 986 " --> pdb=" O THR B 982 " (cutoff:3.500A) Processing helix chain 'B' and resid 1028 through 1050 removed outlier: 3.538A pdb=" N LEU B1039 " --> pdb=" O ASN B1035 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N GLN B1041 " --> pdb=" O ASP B1037 " (cutoff:3.500A) removed outlier: 4.899A pdb=" N ALA B1042 " --> pdb=" O SER B1038 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N VAL B1043 " --> pdb=" O LEU B1039 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N ARG B1044 " --> pdb=" O CYS B1040 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N THR B1045 " --> pdb=" O GLN B1041 " (cutoff:3.500A) Processing helix chain 'B' and resid 1574 through 1580 removed outlier: 4.455A pdb=" N ALA B1578 " --> pdb=" O PRO B1574 " (cutoff:3.500A) removed outlier: 4.403A pdb=" N MET B1579 " --> pdb=" O LEU B1575 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N PHE B1580 " --> pdb=" O SER B1576 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 1574 through 1580' Processing helix chain 'B' and resid 1651 through 1657 removed outlier: 4.778A pdb=" N GLU B1655 " --> pdb=" O LEU B1651 " (cutoff:3.500A) Processing helix chain 'B' and resid 1658 through 1675 removed outlier: 3.884A pdb=" N TYR B1670 " --> pdb=" O THR B1666 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N ARG B1671 " --> pdb=" O LEU B1667 " (cutoff:3.500A) Processing helix chain 'B' and resid 1678 through 1690 removed outlier: 3.818A pdb=" N ALA B1684 " --> pdb=" O ARG B1680 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N CYS B1686 " --> pdb=" O ALA B1682 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N SER B1687 " --> pdb=" O HIS B1683 " (cutoff:3.500A) removed outlier: 4.582A pdb=" N HIS B1688 " --> pdb=" O ALA B1684 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N VAL B1689 " --> pdb=" O LEU B1685 " (cutoff:3.500A) Processing helix chain 'B' and resid 1691 through 1701 removed outlier: 4.114A pdb=" N LEU B1695 " --> pdb=" O GLN B1691 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALA B1697 " --> pdb=" O GLN B1693 " (cutoff:3.500A) removed outlier: 4.556A pdb=" N LEU B1698 " --> pdb=" O LEU B1694 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N GLU B1699 " --> pdb=" O LEU B1695 " (cutoff:3.500A) removed outlier: 5.639A pdb=" N ALA B1701 " --> pdb=" O ALA B1697 " (cutoff:3.500A) Processing helix chain 'B' and resid 1707 through 1724 removed outlier: 4.013A pdb=" N TYR B1711 " --> pdb=" O LEU B1707 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N TYR B1712 " --> pdb=" O ARG B1708 " (cutoff:3.500A) removed outlier: 4.690A pdb=" N ASP B1713 " --> pdb=" O ALA B1709 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N LEU B1714 " --> pdb=" O GLY B1710 " (cutoff:3.500A) removed outlier: 4.495A pdb=" N ILE B1716 " --> pdb=" O TYR B1712 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLU B1721 " --> pdb=" O SER B1717 " (cutoff:3.500A) removed outlier: 6.185A pdb=" N SER B1722 " --> pdb=" O ILE B1718 " (cutoff:3.500A) removed outlier: 5.046A pdb=" N ALA B1723 " --> pdb=" O HIS B1719 " (cutoff:3.500A) Processing helix chain 'B' and resid 1725 through 1732 removed outlier: 3.957A pdb=" N MET B1730 " --> pdb=" O SER B1726 " (cutoff:3.500A) removed outlier: 4.713A pdb=" N SER B1732 " --> pdb=" O ARG B1728 " (cutoff:3.500A) Processing helix chain 'B' and resid 1739 through 1745 removed outlier: 4.006A pdb=" N ILE B1745 " --> pdb=" O GLU B1741 " (cutoff:3.500A) Processing helix chain 'B' and resid 1754 through 1759 removed outlier: 3.858A pdb=" N ARG B1759 " --> pdb=" O GLY B1755 " (cutoff:3.500A) Processing helix chain 'B' and resid 1803 through 1825 removed outlier: 3.520A pdb=" N LEU B1807 " --> pdb=" O PRO B1803 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N MET B1814 " --> pdb=" O LYS B1810 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N LEU B1815 " --> pdb=" O ALA B1811 " (cutoff:3.500A) removed outlier: 4.504A pdb=" N GLN B1824 " --> pdb=" O ARG B1820 " (cutoff:3.500A) removed outlier: 4.997A 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 removed outlier: 4.560A pdb=" N LYS B1843 " --> pdb=" O VAL B1839 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N GLY B1852 " --> pdb=" O LEU B1848 " (cutoff:3.500A) Processing helix chain 'B' and resid 1855 through 1866 removed outlier: 3.629A pdb=" N VAL B1859 " --> pdb=" O GLY B1855 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LYS B1864 " --> pdb=" O LYS B1860 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N MET B1865 " --> pdb=" O GLN B1861 " (cutoff:3.500A) removed outlier: 4.850A pdb=" N ILE B1866 " --> pdb=" O ILE B1862 " (cutoff:3.500A) Processing helix chain 'B' and resid 1933 through 1983 removed outlier: 4.170A pdb=" N LEU B1937 " --> pdb=" O GLU B1933 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N GLN B1938 " --> pdb=" O SER B1934 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N TYR B1945 " --> pdb=" O ASN B1941 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N PHE B1946 " --> pdb=" O LEU B1942 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N GLU B1963 " --> pdb=" O ALA B1959 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ARG B1964 " --> pdb=" O ALA B1960 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LYS B1968 " --> pdb=" O ARG B1964 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ALA B1971 " --> pdb=" O ASP B1967 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N ASN B1972 " --> pdb=" O LYS B1968 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ALA B1978 " --> pdb=" O ARG B1974 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N LEU B1980 " --> pdb=" O ARG B1976 " (cutoff:3.500A) removed outlier: 4.174A pdb=" N ALA B1983 " --> pdb=" O LEU B1979 " (cutoff:3.500A) Processing helix chain 'B' and resid 1987 through 2000 removed outlier: 3.537A pdb=" N ALA B1992 " --> pdb=" O ALA B1988 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N THR B1995 " --> pdb=" O THR B1991 " (cutoff:3.500A) removed outlier: 4.223A pdb=" N ARG B1996 " --> pdb=" O ALA B1992 " (cutoff:3.500A) removed outlier: 4.721A pdb=" N GLU B1997 " --> pdb=" O ARG B1993 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N PHE B1998 " --> pdb=" O ARG B1994 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N SER B2000 " --> pdb=" O ARG B1996 " (cutoff:3.500A) Processing helix chain 'B' and resid 2001 through 2015 removed outlier: 3.669A pdb=" N ILE B2006 " --> pdb=" O PRO B2002 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N ASN B2007 " --> pdb=" O GLN B2003 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N HIS B2011 " --> pdb=" O ASN B2007 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N PHE B2012 " --> pdb=" O MET B2008 " (cutoff:3.500A) removed outlier: 4.273A pdb=" N LYS B2013 " --> pdb=" O LEU B2009 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ASP B2014 " --> pdb=" O LEU B2010 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N GLU B2015 " --> pdb=" O HIS B2011 " (cutoff:3.500A) Processing helix chain 'B' and resid 2024 through 2043 removed outlier: 3.974A pdb=" N ARG B2028 " --> pdb=" O PRO B2024 " (cutoff:3.500A) removed outlier: 4.376A pdb=" N GLN B2029 " --> pdb=" O GLU B2025 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ASP B2030 " --> pdb=" O ASP B2026 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N LEU B2031 " --> pdb=" O ILE B2027 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N GLN B2032 " --> pdb=" O ARG B2028 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N LEU B2039 " --> pdb=" O HIS B2035 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N GLY B2043 " --> pdb=" O LEU B2039 " (cutoff:3.500A) Processing helix chain 'B' and resid 2093 through 2109 removed outlier: 3.657A pdb=" N HIS B2100 " --> pdb=" O GLU B2096 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N VAL B2103 " --> pdb=" O SER B2099 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N ASP B2109 " --> pdb=" O TRP B2105 " (cutoff:3.500A) Processing helix chain 'B' and resid 2113 through 2130 removed outlier: 3.838A pdb=" N VAL B2117 " --> pdb=" O SER B2113 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N LEU B2123 " --> pdb=" O ALA B2119 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ARG B2126 " --> pdb=" O SER B2122 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N TYR B2128 " --> pdb=" O LEU B2124 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N GLY B2130 " --> pdb=" O ARG B2126 " (cutoff:3.500A) Processing helix chain 'B' and resid 2131 through 2142 removed outlier: 3.650A pdb=" N ALA B2137 " --> pdb=" O GLU B2133 " (cutoff:3.500A) Proline residue: B2139 - end of helix removed outlier: 5.680A pdb=" N TYR B2142 " --> pdb=" O LEU B2138 " (cutoff:3.500A) Processing helix chain 'B' and resid 2148 through 2169 removed outlier: 3.713A pdb=" N GLY B2160 " --> pdb=" O LEU B2156 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N GLN B2161 " --> pdb=" O GLU B2157 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ILE B2162 " --> pdb=" O CYS B2158 " (cutoff:3.500A) removed outlier: 4.509A pdb=" N ILE B2167 " --> pdb=" O ARG B2163 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N VAL B2168 " --> pdb=" O SER B2164 " (cutoff:3.500A) removed outlier: 5.725A pdb=" N GLN B2169 " --> pdb=" O LEU B2165 " (cutoff:3.500A) Processing helix chain 'B' and resid 2171 through 2189 removed outlier: 3.543A pdb=" N MET B2178 " --> pdb=" O GLU B2174 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N ASN B2187 " --> pdb=" O GLY B2183 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ASN B2188 " --> pdb=" O ASN B2184 " (cutoff:3.500A) removed outlier: 5.310A 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 removed outlier: 3.802A pdb=" N ALA B2200 " --> pdb=" O ASN B2196 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N GLY B2202 " --> pdb=" O MET B2198 " (cutoff:3.500A) Processing helix chain 'B' and resid 2203 through 2216 removed outlier: 3.903A pdb=" N ASN B2213 " --> pdb=" O GLU B2209 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N VAL B2214 " --> pdb=" O VAL B2210 " (cutoff:3.500A) Processing helix chain 'B' and resid 2225 through 2243 removed outlier: 4.031A pdb=" N VAL B2229 " --> pdb=" O PHE B2225 " (cutoff:3.500A) removed outlier: 6.063A pdb=" N THR B2230 " --> pdb=" O PRO B2226 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N SER B2231 " --> pdb=" O LYS B2227 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N TYR B2238 " --> pdb=" O ARG B2234 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N PHE B2239 " --> pdb=" O PHE B2235 " (cutoff:3.500A) removed outlier: 5.147A pdb=" N SER B2243 " --> pdb=" O PHE B2239 " (cutoff:3.500A) Processing helix chain 'B' and resid 2244 through 2255 removed outlier: 4.924A pdb=" N ARG B2248 " --> pdb=" O ARG B2244 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N HIS B2253 " --> pdb=" O SER B2249 " (cutoff:3.500A) removed outlier: 5.253A pdb=" N SER B2255 " --> pdb=" O PHE B2251 " (cutoff:3.500A) Processing helix chain 'B' and resid 2256 through 2265 removed outlier: 3.740A pdb=" N ASN B2260 " --> pdb=" O TYR B2256 " (cutoff:3.500A) removed outlier: 5.233A pdb=" N ILE B2263 " --> pdb=" O GLU B2259 " (cutoff:3.500A) removed outlier: 4.510A pdb=" N GLY B2264 " --> pdb=" O ASN B2260 " (cutoff:3.500A) removed outlier: 5.084A pdb=" N LEU B2265 " --> pdb=" O SER B2261 " (cutoff:3.500A) Processing helix chain 'B' and resid 2271 through 2282 removed outlier: 3.831A pdb=" N VAL B2280 " --> pdb=" O ALA B2276 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N ILE B2281 " --> pdb=" O ALA B2277 " (cutoff:3.500A) removed outlier: 4.867A pdb=" N ASP B2282 " --> pdb=" O ALA B2278 " (cutoff:3.500A) Processing helix chain 'B' and resid 2283 through 2290 removed outlier: 6.190A pdb=" N ALA B2287 " --> pdb=" O ASN B2283 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N LEU B2288 " --> pdb=" O ASN B2284 " (cutoff:3.500A) removed outlier: 4.350A pdb=" N ALA B2289 " --> pdb=" O GLU B2285 " (cutoff:3.500A) Processing helix chain 'B' and resid 2291 through 2308 removed outlier: 5.675A pdb=" N LEU B2295 " --> pdb=" O GLN B2291 " (cutoff:3.500A) removed outlier: 4.619A pdb=" N GLU B2296 " --> pdb=" O GLU B2292 " (cutoff:3.500A) removed outlier: 4.698A pdb=" N LYS B2297 " --> pdb=" O GLN B2293 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N VAL B2299 " --> pdb=" O LEU B2295 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N SER B2300 " --> pdb=" O GLU B2296 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N LEU B2307 " --> pdb=" O ALA B2303 " (cutoff:3.500A) Processing helix chain 'B' and resid 2310 through 2317 removed outlier: 4.453A pdb=" N ALA B2315 " --> pdb=" O PRO B2311 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N LYS B2316 " --> pdb=" O MET B2312 " (cutoff:3.500A) removed outlier: 4.139A pdb=" N GLY B2317 " --> pdb=" O LEU B2313 " (cutoff:3.500A) Processing helix chain 'B' and resid 2324 through 2340 removed outlier: 4.382A pdb=" N GLU B2329 " --> pdb=" O PRO B2325 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N LEU B2332 " --> pdb=" O GLY B2328 " (cutoff:3.500A) removed outlier: 4.950A pdb=" N ASP B2333 " --> pdb=" O GLU B2329 " (cutoff:3.500A) removed outlier: 5.467A pdb=" N PHE B2334 " --> pdb=" O ARG B2330 " (cutoff:3.500A) removed outlier: 6.260A pdb=" N LEU B2335 " --> pdb=" O TYR B2331 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ALA B2338 " --> pdb=" O PHE B2334 " (cutoff:3.500A) removed outlier: 4.405A pdb=" N VAL B2339 " --> pdb=" O LEU B2335 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N PHE B2340 " --> pdb=" O ARG B2336 " (cutoff:3.500A) Processing helix chain 'B' and resid 2346 through 2361 removed outlier: 3.650A pdb=" N ALA B2350 " --> pdb=" O VAL B2346 " (cutoff:3.500A) removed outlier: 4.674A pdb=" N VAL B2352 " --> pdb=" O GLU B2348 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N VAL B2353 " --> pdb=" O ASN B2349 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N LEU B2356 " --> pdb=" O VAL B2352 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N ARG B2359 " --> pdb=" O ARG B2355 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N LYS B2360 " --> pdb=" O LEU B2356 " (cutoff:3.500A) Proline residue: B2361 - end of helix Processing helix chain 'B' and resid 2365 through 2370 removed outlier: 3.845A pdb=" N GLY B2370 " --> pdb=" O PRO B2366 " (cutoff:3.500A) Processing helix chain 'B' and resid 2375 through 2390 removed outlier: 3.718A pdb=" N ARG B2385 " --> pdb=" O GLU B2381 " (cutoff:3.500A) Proline residue: B2390 - end of helix Processing helix chain 'B' and resid 2417 through 2437 removed outlier: 4.540A pdb=" N ALA B2421 " --> pdb=" O HIS B2417 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N MET B2423 " --> pdb=" O GLY B2419 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG B2435 " --> pdb=" O ASP B2431 " (cutoff:3.500A) Processing helix chain 'B' and resid 2440 through 2447 removed outlier: 4.397A pdb=" N ALA B2445 " --> pdb=" O HIS B2441 " (cutoff:3.500A) removed outlier: 4.399A pdb=" N GLY B2446 " --> pdb=" O LEU B2442 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N LYS B2447 " --> pdb=" O ILE B2443 " (cutoff:3.500A) Processing helix chain 'B' and resid 2448 through 2462 removed outlier: 3.898A pdb=" N ARG B2452 " --> pdb=" O GLY B2448 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N ILE B2453 " --> pdb=" O GLU B2449 " (cutoff:3.500A) Proline residue: B2462 - end of helix Processing helix chain 'B' and resid 2463 through 2473 removed outlier: 6.581A pdb=" N VAL B2467 " --> pdb=" O LEU B2463 " (cutoff:3.500A) removed outlier: 5.171A pdb=" N GLY B2468 " --> pdb=" O ASP B2464 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N ILE B2469 " --> pdb=" O ASP B2465 " (cutoff:3.500A) Proline residue: B2473 - end of helix Processing helix chain 'B' and resid 2741 through 2746 removed outlier: 4.799A pdb=" N VAL B2745 " --> pdb=" O GLU B2741 " (cutoff:3.500A) removed outlier: 5.584A 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 2748 through 2774 removed outlier: 4.437A pdb=" N SER B2753 " --> pdb=" O GLU B2749 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N PHE B2754 " --> pdb=" O LYS B2750 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N PHE B2768 " --> pdb=" O GLU B2764 " (cutoff:3.500A) Processing helix chain 'B' and resid 2798 through 2807 removed outlier: 4.357A pdb=" N GLU B2803 " --> pdb=" O GLU B2799 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N ILE B2804 " --> pdb=" O LYS B2800 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N TYR B2805 " --> pdb=" O ASP B2801 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ARG B2806 " --> pdb=" O LYS B2802 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N TRP B2807 " --> pdb=" O GLU B2803 " (cutoff:3.500A) Processing helix chain 'B' and resid 2808 through 2820 removed outlier: 5.339A pdb=" N SER B2812 " --> pdb=" O PRO B2808 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ALA B2815 " --> pdb=" O GLU B2811 " (cutoff:3.500A) Processing helix chain 'B' and resid 2868 through 2898 removed outlier: 4.196A pdb=" N MET B2874 " --> pdb=" O GLU B2870 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N ALA B2875 " --> pdb=" O LEU B2871 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N TRP B2886 " --> pdb=" O TYR B2882 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LEU B2894 " --> pdb=" O LYS B2890 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N ALA B2896 " --> pdb=" O GLN B2892 " (cutoff:3.500A) removed outlier: 4.144A pdb=" N LYS B2897 " --> pdb=" O GLU B2893 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N GLY B2898 " --> pdb=" O LEU B2894 " (cutoff:3.500A) Processing helix chain 'B' and resid 2912 through 2934 removed outlier: 3.702A pdb=" N LYS B2916 " --> pdb=" O THR B2912 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N ASP B2919 " --> pdb=" O GLU B2915 " (cutoff:3.500A) removed outlier: 5.255A pdb=" N ARG B2920 " --> pdb=" O LYS B2916 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N GLU B2921 " --> pdb=" O ALA B2917 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N MET B2932 " --> pdb=" O LYS B2928 " (cutoff:3.500A) removed outlier: 4.919A pdb=" N ASN B2933 " --> pdb=" O PHE B2929 " (cutoff:3.500A) removed outlier: 4.220A pdb=" N GLY B2934 " --> pdb=" O LEU B2930 " (cutoff:3.500A) Processing helix chain 'B' and resid 3645 through 3657 removed outlier: 3.631A pdb=" N GLU B3655 " --> pdb=" O ASN B3651 " (cutoff:3.500A) Processing helix chain 'B' and resid 3667 through 3683 removed outlier: 4.031A pdb=" N ASP B3671 " --> pdb=" O HIS B3667 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N ARG B3672 " --> pdb=" O SER B3668 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N MET B3673 " --> pdb=" O PHE B3669 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N ILE B3674 " --> pdb=" O GLU B3670 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N ASP B3675 " --> pdb=" O ASP B3671 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N ASP B3676 " --> pdb=" O ARG B3672 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N LEU B3677 " --> pdb=" O MET B3673 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N SER B3678 " --> pdb=" O ILE B3674 " (cutoff:3.500A) removed outlier: 5.344A pdb=" N GLY B3681 " --> pdb=" O LEU B3677 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N GLU B3682 " --> pdb=" O SER B3678 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N GLN B3683 " --> pdb=" O LYS B3679 " (cutoff:3.500A) Processing helix chain 'B' and resid 3696 through 3712 removed outlier: 3.527A pdb=" N HIS B3704 " --> pdb=" O GLN B3700 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LEU B3710 " --> pdb=" O SER B3706 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N THR B3711 " --> pdb=" O ARG B3707 " (cutoff:3.500A) removed outlier: 5.855A pdb=" N GLU B3712 " --> pdb=" O THR B3708 " (cutoff:3.500A) Processing helix chain 'B' and resid 3719 through 3741 removed outlier: 3.511A pdb=" N ALA B3724 " --> pdb=" O TYR B3720 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N TYR B3725 " --> pdb=" O LEU B3721 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ASP B3727 " --> pdb=" O MET B3723 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N SER B3732 " --> pdb=" O ILE B3728 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N CYS B3733 " --> pdb=" O MET B3729 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N HIS B3734 " --> pdb=" O ALA B3730 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N GLU B3736 " --> pdb=" O SER B3732 " (cutoff:3.500A) removed outlier: 5.973A pdb=" N GLY B3739 " --> pdb=" O LEU B3735 " (cutoff:3.500A) removed outlier: 4.936A pdb=" N GLU B3740 " --> pdb=" O GLU B3736 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N ASN B3741 " --> pdb=" O GLU B3737 " (cutoff:3.500A) Processing helix chain 'B' and resid 3752 through 3776 removed outlier: 3.659A pdb=" N TYR B3765 " --> pdb=" O GLN B3761 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLN B3766 " --> pdb=" O ARG B3762 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N GLN B3767 " --> pdb=" O LEU B3763 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N SER B3768 " --> pdb=" O LEU B3764 " (cutoff:3.500A) removed outlier: 5.141A pdb=" N THR B3772 " --> pdb=" O SER B3768 " (cutoff:3.500A) removed outlier: 8.665A pdb=" N ARG B3773 " --> pdb=" O ARG B3769 " (cutoff:3.500A) removed outlier: 4.882A pdb=" N GLY B3774 " --> pdb=" O LEU B3770 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N ALA B3775 " --> pdb=" O HIS B3771 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ALA B3776 " --> pdb=" O THR B3772 " (cutoff:3.500A) Processing helix chain 'B' and resid 3777 through 3787 removed outlier: 3.998A pdb=" N GLN B3781 " --> pdb=" O GLU B3777 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N ILE B3783 " --> pdb=" O VAL B3779 " (cutoff:3.500A) removed outlier: 4.468A pdb=" N CYS B3786 " --> pdb=" O MET B3782 " (cutoff:3.500A) removed outlier: 5.009A pdb=" N LYS B3787 " --> pdb=" O ILE B3783 " (cutoff:3.500A) Processing helix chain 'B' and resid 3791 through 3806 removed outlier: 3.790A pdb=" N LYS B3799 " --> pdb=" O SER B3795 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N LEU B3800 " --> pdb=" O SER B3796 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N SER B3803 " --> pdb=" O LYS B3799 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N LEU B3805 " --> pdb=" O GLY B3801 " (cutoff:3.500A) Processing helix chain 'B' and resid 3809 through 3824 Processing helix chain 'B' and resid 3826 through 3839 removed outlier: 6.948A pdb=" N GLN B3830 " --> pdb=" O VAL B3826 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N SER B3831 " --> pdb=" O GLY B3827 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N CYS B3839 " --> pdb=" O LEU B3835 " (cutoff:3.500A) Processing helix chain 'B' and resid 3843 through 3857 removed outlier: 3.632A pdb=" N ARG B3849 " --> pdb=" O ASN B3845 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLN B3850 " --> pdb=" O ALA B3846 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N LYS B3852 " --> pdb=" O GLU B3848 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N GLY B3855 " --> pdb=" O ASN B3851 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N GLY B3857 " --> pdb=" O ALA B3853 " (cutoff:3.500A) Processing helix chain 'B' and resid 3862 through 3869 removed outlier: 5.920A pdb=" N ILE B3866 " --> pdb=" O ASP B3862 " (cutoff:3.500A) removed outlier: 5.438A pdb=" N ASN B3867 " --> pdb=" O GLY B3863 " (cutoff:3.500A) removed outlier: 4.561A pdb=" N ARG B3868 " --> pdb=" O THR B3864 " (cutoff:3.500A) removed outlier: 5.418A pdb=" N GLN B3869 " --> pdb=" O VAL B3865 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 3862 through 3869' Processing helix chain 'B' and resid 3870 through 3875 removed outlier: 4.944A pdb=" N VAL B3874 " --> pdb=" O ASN B3870 " (cutoff:3.500A) removed outlier: 4.731A pdb=" N MET B3875 " --> pdb=" O GLY B3871 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 3870 through 3875' Processing helix chain 'B' and resid 3878 through 3893 removed outlier: 3.843A pdb=" N GLN B3882 " --> pdb=" O ASP B3878 " (cutoff:3.500A) removed outlier: 4.458A pdb=" N ASP B3883 " --> pdb=" O GLU B3879 " (cutoff:3.500A) removed outlier: 4.197A pdb=" N CYS B3892 " --> pdb=" O LEU B3888 " (cutoff:3.500A) Processing helix chain 'B' and resid 3896 through 3905 removed outlier: 5.709A pdb=" N GLN B3900 " --> pdb=" O ASN B3896 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N ASN B3901 " --> pdb=" O ASN B3897 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ARG B3904 " --> pdb=" O GLN B3900 " (cutoff:3.500A) Processing helix chain 'B' and resid 3914 through 3939 removed outlier: 3.680A pdb=" N CYS B3918 " --> pdb=" O ASN B3914 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N SER B3929 " --> pdb=" O ARG B3925 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N TRP B3935 " --> pdb=" O SER B3931 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N TYR B3936 " --> pdb=" O ASP B3932 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N TYR B3937 " --> pdb=" O PHE B3933 " (cutoff:3.500A) removed outlier: 4.573A pdb=" N GLY B3939 " --> pdb=" O TRP B3935 " (cutoff:3.500A) Processing helix chain 'B' and resid 3944 through 3970 removed outlier: 3.928A pdb=" N LYS B3953 " --> pdb=" O ARG B3949 " (cutoff:3.500A) removed outlier: 4.904A pdb=" N ALA B3954 " --> pdb=" O ASN B3950 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLN B3960 " --> pdb=" O SER B3956 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N TYR B3968 " --> pdb=" O SER B3964 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N ILE B3969 " --> pdb=" O LEU B3965 " (cutoff:3.500A) Processing helix chain 'B' and resid 3973 through 3984 removed outlier: 3.565A pdb=" N HIS B3982 " --> pdb=" O GLN B3978 " (cutoff:3.500A) removed outlier: 5.032A pdb=" N ARG B3984 " --> pdb=" O LEU B3980 " (cutoff:3.500A) Processing helix chain 'B' and resid 3985 through 4004 removed outlier: 3.787A pdb=" N VAL B3990 " --> pdb=" O TRP B3986 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N GLY B3991 " --> pdb=" O ASP B3987 " (cutoff:3.500A) removed outlier: 4.385A pdb=" N PHE B3992 " --> pdb=" O ALA B3988 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N LEU B3993 " --> pdb=" O VAL B3989 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N HIS B3998 " --> pdb=" O HIS B3994 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N MET B4000 " --> pdb=" O PHE B3996 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N MET B4001 " --> pdb=" O ALA B3997 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA B4004 " --> pdb=" O MET B4000 " (cutoff:3.500A) Processing helix chain 'B' and resid 4009 through 4032 removed outlier: 3.618A pdb=" N ASP B4018 " --> pdb=" O LYS B4014 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N MET B4026 " --> pdb=" O ASP B4022 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N LEU B4027 " --> pdb=" O MET B4023 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N LEU B4031 " --> pdb=" O LEU B4027 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N GLU B4032 " --> pdb=" O LEU B4028 " (cutoff:3.500A) Processing helix chain 'B' and resid 4038 through 4052 removed outlier: 6.100A pdb=" N ARG B4042 " --> pdb=" O GLY B4038 " (cutoff:3.500A) removed outlier: 4.263A pdb=" N GLN B4043 " --> pdb=" O MET B4039 " (cutoff:3.500A) Processing helix chain 'B' and resid 4053 through 4072 removed outlier: 3.961A pdb=" N PHE B4065 " --> pdb=" O PHE B4061 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N ASP B4070 " --> pdb=" O LEU B4066 " (cutoff:3.500A) Processing helix chain 'B' and resid 4074 through 4082 removed outlier: 4.541A pdb=" N TYR B4080 " --> pdb=" O ALA B4076 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL B4081 " --> pdb=" O PHE B4077 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N THR B4082 " --> pdb=" O GLN B4078 " (cutoff:3.500A) Processing helix chain 'B' and resid 4089 through 4101 removed outlier: 4.070A pdb=" N PHE B4093 " --> pdb=" O SER B4089 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N MET B4097 " --> pdb=" O PHE B4093 " (cutoff:3.500A) removed outlier: 4.362A pdb=" N ASP B4098 " --> pdb=" O GLN B4094 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N GLN B4100 " --> pdb=" O ALA B4096 " (cutoff:3.500A) removed outlier: 5.004A pdb=" N LYS B4101 " --> pdb=" O MET B4097 " (cutoff:3.500A) Processing helix chain 'B' and resid 4104 through 4116 removed outlier: 4.833A pdb=" N GLU B4116 " --> pdb=" O LEU B4112 " (cutoff:3.500A) Processing helix chain 'B' and resid 4124 through 4137 removed outlier: 4.037A pdb=" N ASN B4130 " --> pdb=" O GLU B4126 " (cutoff:3.500A) removed outlier: 4.320A pdb=" N PHE B4132 " --> pdb=" O PHE B4128 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N GLN B4133 " --> pdb=" O ALA B4129 " (cutoff:3.500A) removed outlier: 4.939A 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 4154 removed outlier: 3.697A pdb=" N LEU B4146 " --> pdb=" O ASN B4142 " (cutoff:3.500A) Processing helix chain 'B' and resid 4157 through 4168 removed outlier: 3.764A pdb=" N PHE B4163 " --> pdb=" O ARG B4159 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N GLU B4165 " --> pdb=" O ARG B4161 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N GLU B4168 " --> pdb=" O LEU B4164 " (cutoff:3.500A) Processing helix chain 'B' and resid 4169 through 4175 Processing helix chain 'B' and resid 4198 through 4207 removed outlier: 3.572A pdb=" N TRP B4205 " --> pdb=" O ASN B4201 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N MET B4207 " --> pdb=" O ALA B4203 " (cutoff:3.500A) Processing helix chain 'B' and resid 4208 through 4224 removed outlier: 3.836A pdb=" N SER B4213 " --> pdb=" O GLN B4209 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N PHE B4219 " --> pdb=" O ARG B4215 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N ASP B4220 " --> pdb=" O GLN B4216 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N VAL B4222 " --> pdb=" O ILE B4218 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N ASN B4223 " --> pdb=" O PHE B4219 " (cutoff:3.500A) Processing helix chain 'B' and resid 4227 through 4252 removed outlier: 4.471A pdb=" N MET B4231 " --> pdb=" O GLU B4227 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N VAL B4235 " --> pdb=" O MET B4231 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N PHE B4243 " --> pdb=" O GLU B4239 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ALA B4249 " --> pdb=" O MET B4245 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N GLN B4250 " --> pdb=" O GLN B4246 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ILE B4251 " --> pdb=" O ILE B4247 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N SER B4252 " --> pdb=" O ALA B4248 " (cutoff:3.500A) Processing helix chain 'B' and resid 4542 through 4559 removed outlier: 3.823A pdb=" N VAL B4546 " --> pdb=" O GLY B4542 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N TYR B4554 " --> pdb=" O LYS B4550 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N ASN B4558 " --> pdb=" O TYR B4554 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N PHE B4559 " --> pdb=" O LEU B4555 " (cutoff:3.500A) Processing helix chain 'B' and resid 4560 through 4580 removed outlier: 3.888A pdb=" N PHE B4571 " --> pdb=" O LEU B4567 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N ALA B4572 " --> pdb=" O PHE B4568 " (cutoff:3.500A) removed outlier: 4.130A pdb=" N LEU B4577 " --> pdb=" O ILE B4573 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N LEU B4578 " --> pdb=" O ASN B4574 " (cutoff:3.500A) removed outlier: 5.072A pdb=" N PHE B4579 " --> pdb=" O PHE B4575 " (cutoff:3.500A) removed outlier: 5.164A pdb=" N TYR B4580 " --> pdb=" O ILE B4576 " (cutoff:3.500A) Processing helix chain 'B' and resid 4640 through 4683 removed outlier: 4.717A pdb=" N TRP B4644 " --> pdb=" O GLU B4640 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N LEU B4648 " --> pdb=" O TRP B4644 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N CYS B4657 " --> pdb=" O VAL B4653 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ILE B4659 " --> pdb=" O PHE B4655 " (cutoff:3.500A) removed outlier: 4.628A pdb=" N VAL B4666 " --> pdb=" O ASN B4662 " (cutoff:3.500A) Proline residue: B4667 - end of helix removed outlier: 5.429A pdb=" N ILE B4670 " --> pdb=" O VAL B4666 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N GLU B4676 " --> pdb=" O LYS B4672 " (cutoff:3.500A) Processing helix chain 'B' and resid 4696 through 4707 removed outlier: 3.735A pdb=" N ASP B4702 " --> pdb=" O LYS B4698 " (cutoff:3.500A) removed outlier: 4.457A pdb=" N ARG B4703 " --> pdb=" O GLY B4699 " (cutoff:3.500A) removed outlier: 5.059A pdb=" N LEU B4704 " --> pdb=" O GLN B4700 " (cutoff:3.500A) removed outlier: 4.643A pdb=" N VAL B4705 " --> pdb=" O TRP B4701 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N LEU B4706 " --> pdb=" O ASP B4702 " (cutoff:3.500A) removed outlier: 4.890A pdb=" N ASN B4707 " --> pdb=" O ARG B4703 " (cutoff:3.500A) Processing helix chain 'B' and resid 4719 through 4732 removed outlier: 3.619A pdb=" N LYS B4723 " --> pdb=" O PHE B4719 " (cutoff:3.500A) removed outlier: 4.788A pdb=" N ASP B4730 " --> pdb=" O ASP B4726 " (cutoff:3.500A) removed outlier: 4.988A pdb=" N ILE B4731 " --> pdb=" O LYS B4727 " (cutoff:3.500A) Processing helix chain 'B' and resid 4733 through 4742 removed outlier: 5.014A pdb=" N GLY B4742 " --> pdb=" O ALA B4738 " (cutoff:3.500A) Processing helix chain 'B' and resid 4746 through 4754 removed outlier: 5.868A pdb=" N THR B4751 " --> pdb=" O SER B4747 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ALA B4752 " --> pdb=" O LEU B4748 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N ASN B4754 " --> pdb=" O ILE B4750 " (cutoff:3.500A) Processing helix chain 'B' and resid 4772 through 4786 Processing helix chain 'B' and resid 4787 through 4805 removed outlier: 3.533A pdb=" N MET B4798 " --> pdb=" O TRP B4794 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N SER B4799 " --> pdb=" O TYR B4795 " (cutoff:3.500A) removed outlier: 4.324A pdb=" N TYR B4804 " --> pdb=" O LEU B4800 " (cutoff:3.500A) removed outlier: 5.220A pdb=" N ASN B4805 " --> pdb=" O LEU B4801 " (cutoff:3.500A) Processing helix chain 'B' and resid 4807 through 4820 removed outlier: 3.869A pdb=" N ALA B4811 " --> pdb=" O PHE B4807 " (cutoff:3.500A) removed outlier: 4.883A pdb=" N HIS B4812 " --> pdb=" O PHE B4808 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU B4813 " --> pdb=" O PHE B4809 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ASP B4815 " --> pdb=" O ALA B4811 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N ILE B4816 " --> pdb=" O HIS B4812 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N ALA B4817 " --> pdb=" O LEU B4813 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N MET B4818 " --> pdb=" O LEU B4814 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N GLY B4819 " --> pdb=" O ASP B4815 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N VAL B4820 " --> pdb=" O ILE B4816 " (cutoff:3.500A) Processing helix chain 'B' and resid 4821 through 4832 removed outlier: 3.535A pdb=" N SER B4829 " --> pdb=" O THR B4825 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N VAL B4830 " --> pdb=" O ILE B4826 " (cutoff:3.500A) Processing helix chain 'B' and resid 4833 through 4858 removed outlier: 4.284A pdb=" N MET B4839 " --> pdb=" O LYS B4835 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N THR B4840 " --> pdb=" O GLN B4836 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N VAL B4853 " --> pdb=" O TYR B4849 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N VAL B4854 " --> pdb=" O LEU B4850 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N ALA B4855 " --> pdb=" O TYR B4851 " (cutoff:3.500A) Processing helix chain 'B' and resid 4874 through 4879 removed outlier: 4.865A pdb=" N ASP B4878 " --> pdb=" O MET B4874 " (cutoff:3.500A) removed outlier: 5.390A pdb=" N MET B4879 " --> pdb=" O LYS B4875 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 4874 through 4879' Processing helix chain 'B' and resid 4880 through 4889 removed outlier: 3.728A pdb=" N MET B4887 " --> pdb=" O TYR B4883 " (cutoff:3.500A) Processing helix chain 'B' and resid 4897 through 4902 removed outlier: 4.296A pdb=" N ILE B4901 " --> pdb=" O ILE B4897 " (cutoff:3.500A) removed outlier: 7.174A pdb=" N GLU B4902 " --> pdb=" O GLY B4898 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 4897 through 4902' Processing helix chain 'B' and resid 4909 through 4924 removed outlier: 3.513A pdb=" N ILE B4918 " --> pdb=" O VAL B4914 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N VAL B4924 " --> pdb=" O PHE B4920 " (cutoff:3.500A) Processing helix chain 'B' and resid 4928 through 4953 removed outlier: 4.095A pdb=" N ILE B4936 " --> pdb=" O ILE B4932 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ILE B4937 " --> pdb=" O GLN B4933 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N VAL B4950 " --> pdb=" O GLN B4946 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N LYS B4951 " --> pdb=" O GLN B4947 " (cutoff:3.500A) Processing helix chain 'B' and resid 4964 through 4972 removed outlier: 3.709A pdb=" N PHE B4968 " --> pdb=" O GLY B4964 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N THR B4970 " --> pdb=" O ASP B4966 " (cutoff:3.500A) removed outlier: 4.734A pdb=" N THR B4971 " --> pdb=" O TYR B4967 " (cutoff:3.500A) Proline residue: B4972 - end of helix Processing helix chain 'B' and resid 4973 through 4981 Processing helix chain 'B' and resid 4984 through 4999 removed outlier: 6.720A pdb=" N TYR B4988 " --> pdb=" O ASN B4984 " (cutoff:3.500A) removed outlier: 5.448A pdb=" N MET B4989 " --> pdb=" O LEU B4985 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N PHE B4990 " --> pdb=" O ALA B4986 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ASN B4997 " --> pdb=" O MET B4993 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N LYS B4998 " --> pdb=" O TYR B4994 " (cutoff:3.500A) removed outlier: 5.854A pdb=" N ASP B4999 " --> pdb=" O LEU B4995 " (cutoff:3.500A) Processing helix chain 'B' and resid 5004 through 5017 Processing helix chain 'B' and resid 5027 through 5033 removed outlier: 5.520A pdb=" N GLN B5031 " --> pdb=" O CYS B5027 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N TYR B5032 " --> pdb=" O PHE B5028 " (cutoff:3.500A) Processing helix chain 'B' and resid 54 through 59 Proline residue: B 59 - end of helix No H-bonds generated for 'chain 'B' and resid 54 through 59' Processing helix chain 'E' and resid 61 through 66 removed outlier: 4.241A pdb=" N CYS E 65 " --> pdb=" O ASP E 61 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N CYS E 66 " --> pdb=" O LEU E 62 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 61 through 66' Processing helix chain 'E' and resid 74 through 84 removed outlier: 3.640A pdb=" N ALA E 83 " --> pdb=" O GLN E 79 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N ASN E 84 " --> pdb=" O GLU E 80 " (cutoff:3.500A) Processing helix chain 'E' and resid 249 through 256 removed outlier: 4.118A pdb=" N CYS E 253 " --> pdb=" O GLY E 249 " (cutoff:3.500A) removed outlier: 6.362A pdb=" N THR E 254 " --> pdb=" O GLY E 250 " (cutoff:3.500A) removed outlier: 4.782A pdb=" N HIS E 255 " --> pdb=" O ALA E 251 " (cutoff:3.500A) removed outlier: 5.239A pdb=" N ALA E 256 " --> pdb=" O VAL E 252 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 249 through 256' Processing helix chain 'E' and resid 308 through 313 removed outlier: 6.549A pdb=" N THR E 312 " --> pdb=" O HIS E 308 " (cutoff:3.500A) removed outlier: 4.810A pdb=" N SER E 313 " --> pdb=" O THR E 309 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 308 through 313' Processing helix chain 'E' and resid 364 through 371 removed outlier: 3.513A pdb=" N LEU E 369 " --> pdb=" O LYS E 365 " (cutoff:3.500A) Processing helix chain 'E' and resid 395 through 422 removed outlier: 4.150A pdb=" N GLN E 399 " --> pdb=" O GLN E 395 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N ARG E 402 " --> pdb=" O SER E 398 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N ILE E 404 " --> pdb=" O ALA E 400 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N HIS E 405 " --> pdb=" O ALA E 401 " (cutoff:3.500A) removed outlier: 4.416A pdb=" N GLN E 413 " --> pdb=" O GLY E 409 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N LYS E 416 " --> pdb=" O ASN E 412 " (cutoff:3.500A) removed outlier: 4.831A pdb=" N GLY E 417 " --> pdb=" O GLN E 413 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N LEU E 418 " --> pdb=" O PHE E 414 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ASP E 419 " --> pdb=" O ILE E 415 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N SER E 420 " --> pdb=" O LYS E 416 " (cutoff:3.500A) removed outlier: 4.218A pdb=" N PHE E 421 " --> pdb=" O GLY E 417 " (cutoff:3.500A) Processing helix chain 'E' and resid 437 through 453 removed outlier: 4.790A pdb=" N VAL E 441 " --> pdb=" O PRO E 437 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N GLY E 450 " --> pdb=" O GLN E 446 " (cutoff:3.500A) Processing helix chain 'E' and resid 460 through 482 removed outlier: 3.734A pdb=" N ARG E 469 " --> pdb=" O GLN E 465 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N ARG E 474 " --> pdb=" O SER E 470 " (cutoff:3.500A) removed outlier: 4.534A pdb=" N PHE E 478 " --> pdb=" O ARG E 474 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N GLN E 479 " --> pdb=" O GLN E 475 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLU E 480 " --> pdb=" O SER E 476 " (cutoff:3.500A) removed outlier: 4.854A pdb=" N GLU E 481 " --> pdb=" O LEU E 477 " (cutoff:3.500A) removed outlier: 4.761A pdb=" N GLY E 482 " --> pdb=" O PHE E 478 " (cutoff:3.500A) Processing helix chain 'E' and resid 483 through 496 removed outlier: 4.400A pdb=" N VAL E 487 " --> pdb=" O MET E 483 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N CYS E 490 " --> pdb=" O LEU E 486 " (cutoff:3.500A) removed outlier: 4.214A pdb=" N VAL E 496 " --> pdb=" O ASP E 492 " (cutoff:3.500A) Processing helix chain 'E' and resid 499 through 506 removed outlier: 6.132A pdb=" N PHE E 503 " --> pdb=" O THR E 499 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N ALA E 504 " --> pdb=" O ALA E 500 " (cutoff:3.500A) removed outlier: 4.273A pdb=" N GLU E 505 " --> pdb=" O ALA E 501 " (cutoff:3.500A) removed outlier: 4.814A pdb=" N TYR E 506 " --> pdb=" O HIS E 502 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 499 through 506' Processing helix chain 'E' and resid 508 through 531 removed outlier: 4.158A pdb=" N ALA E 512 " --> pdb=" O GLY E 508 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N GLU E 513 " --> pdb=" O GLU E 509 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N SER E 514 " --> pdb=" O GLU E 510 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N TRP E 515 " --> pdb=" O ALA E 511 " (cutoff:3.500A) removed outlier: 4.726A pdb=" N LYS E 516 " --> pdb=" O ALA E 512 " (cutoff:3.500A) removed outlier: 5.395A pdb=" N GLU E 517 " --> pdb=" O GLU E 513 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N ILE E 530 " --> pdb=" O LEU E 526 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N ARG E 531 " --> pdb=" O ALA E 527 " (cutoff:3.500A) Processing helix chain 'E' and resid 533 through 541 removed outlier: 4.456A pdb=" N CYS E 537 " --> pdb=" O ASN E 533 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N LEU E 539 " --> pdb=" O ALA E 535 " (cutoff:3.500A) removed outlier: 4.539A pdb=" N PHE E 540 " --> pdb=" O ASN E 536 " (cutoff:3.500A) removed outlier: 4.636A pdb=" N SER E 541 " --> pdb=" O CYS E 537 " (cutoff:3.500A) Processing helix chain 'E' and resid 543 through 551 removed outlier: 3.660A pdb=" N VAL E 548 " --> pdb=" O LEU E 544 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N SER E 549 " --> pdb=" O ASP E 545 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N LYS E 550 " --> pdb=" O TRP E 546 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N LEU E 551 " --> pdb=" O VAL E 547 " (cutoff:3.500A) Processing helix chain 'E' and resid 555 through 571 removed outlier: 4.485A pdb=" N GLY E 559 " --> pdb=" O GLU E 555 " (cutoff:3.500A) removed outlier: 5.140A pdb=" N LEU E 561 " --> pdb=" O SER E 557 " (cutoff:3.500A) removed outlier: 4.880A pdb=" N GLU E 562 " --> pdb=" O SER E 558 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N LEU E 564 " --> pdb=" O ILE E 560 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N TYR E 565 " --> pdb=" O LEU E 561 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N ILE E 569 " --> pdb=" O TYR E 565 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N GLU E 570 " --> pdb=" O CYS E 566 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N SER E 571 " --> pdb=" O VAL E 567 " (cutoff:3.500A) Processing helix chain 'E' and resid 572 through 578 removed outlier: 3.569A pdb=" N ILE E 577 " --> pdb=" O GLU E 573 " (cutoff:3.500A) removed outlier: 4.278A pdb=" N ILE E 578 " --> pdb=" O VAL E 574 " (cutoff:3.500A) Processing helix chain 'E' and resid 579 through 594 removed outlier: 6.799A pdb=" N ILE E 583 " --> pdb=" O GLN E 579 " (cutoff:3.500A) Processing helix chain 'E' and resid 596 through 609 removed outlier: 4.143A pdb=" N LEU E 600 " --> pdb=" O ASN E 596 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N LEU E 603 " --> pdb=" O VAL E 599 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N CYS E 607 " --> pdb=" O LEU E 603 " (cutoff:3.500A) removed outlier: 4.403A pdb=" N VAL E 608 " --> pdb=" O CYS E 604 " (cutoff:3.500A) removed outlier: 5.046A pdb=" N CYS E 609 " --> pdb=" O SER E 605 " (cutoff:3.500A) Processing helix chain 'E' and resid 614 through 626 removed outlier: 4.150A pdb=" N GLN E 618 " --> pdb=" O VAL E 614 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ASP E 619 " --> pdb=" O ARG E 615 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU E 620 " --> pdb=" O SER E 616 " (cutoff:3.500A) removed outlier: 5.020A pdb=" N LEU E 626 " --> pdb=" O THR E 622 " (cutoff:3.500A) Processing helix chain 'E' and resid 865 through 890 removed outlier: 3.777A pdb=" N ILE E 870 " --> pdb=" O HIS E 866 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N GLU E 872 " --> pdb=" O GLU E 868 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N LYS E 873 " --> pdb=" O ARG E 869 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N HIS E 879 " --> pdb=" O ALA E 875 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N ARG E 886 " --> pdb=" O TRP E 882 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ILE E 887 " --> pdb=" O ALA E 883 " (cutoff:3.500A) Processing helix chain 'E' and resid 914 through 936 removed outlier: 4.173A pdb=" N ALA E 934 " --> pdb=" O LYS E 930 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N LEU E 935 " --> pdb=" O THR E 931 " (cutoff:3.500A) removed outlier: 5.332A pdb=" N GLY E 936 " --> pdb=" O LEU E 932 " (cutoff:3.500A) Processing helix chain 'E' and resid 944 through 950 removed outlier: 4.891A pdb=" N ASP E 948 " --> pdb=" O GLU E 944 " (cutoff:3.500A) Processing helix chain 'E' and resid 956 through 961 removed outlier: 3.779A pdb=" N MET E 960 " --> pdb=" O PRO E 956 " (cutoff:3.500A) removed outlier: 5.265A pdb=" N MET E 961 " --> pdb=" O LYS E 957 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 956 through 961' Processing helix chain 'E' and resid 979 through 1001 removed outlier: 5.129A pdb=" N THR E 983 " --> pdb=" O PRO E 979 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LEU E 984 " --> pdb=" O ALA E 980 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N ASP E 986 " --> pdb=" O THR E 982 " (cutoff:3.500A) Processing helix chain 'E' and resid 1028 through 1050 removed outlier: 3.538A pdb=" N LEU E1039 " --> pdb=" O ASN E1035 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N GLN E1041 " --> pdb=" O ASP E1037 " (cutoff:3.500A) removed outlier: 4.899A pdb=" N ALA E1042 " --> pdb=" O SER E1038 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N VAL E1043 " --> pdb=" O LEU E1039 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N ARG E1044 " --> pdb=" O CYS E1040 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N THR E1045 " --> pdb=" O GLN E1041 " (cutoff:3.500A) Processing helix chain 'E' and resid 1574 through 1580 removed outlier: 4.455A pdb=" N ALA E1578 " --> pdb=" O PRO E1574 " (cutoff:3.500A) removed outlier: 4.404A pdb=" N MET E1579 " --> pdb=" O LEU E1575 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N PHE E1580 " --> pdb=" O SER E1576 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 1574 through 1580' Processing helix chain 'E' and resid 1651 through 1657 removed outlier: 4.778A pdb=" N GLU E1655 " --> pdb=" O LEU E1651 " (cutoff:3.500A) Processing helix chain 'E' and resid 1658 through 1675 removed outlier: 3.884A pdb=" N TYR E1670 " --> pdb=" O THR E1666 " (cutoff:3.500A) removed outlier: 4.554A pdb=" N ARG E1671 " --> pdb=" O LEU E1667 " (cutoff:3.500A) Processing helix chain 'E' and resid 1678 through 1690 removed outlier: 3.818A pdb=" N ALA E1684 " --> pdb=" O ARG E1680 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N CYS E1686 " --> pdb=" O ALA E1682 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N SER E1687 " --> pdb=" O HIS E1683 " (cutoff:3.500A) removed outlier: 4.582A pdb=" N HIS E1688 " --> pdb=" O ALA E1684 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N VAL E1689 " --> pdb=" O LEU E1685 " (cutoff:3.500A) Processing helix chain 'E' and resid 1691 through 1701 removed outlier: 4.114A pdb=" N LEU E1695 " --> pdb=" O GLN E1691 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N ALA E1697 " --> pdb=" O GLN E1693 " (cutoff:3.500A) removed outlier: 4.556A pdb=" N LEU E1698 " --> pdb=" O LEU E1694 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N GLU E1699 " --> pdb=" O LEU E1695 " (cutoff:3.500A) removed outlier: 5.639A pdb=" N ALA E1701 " --> pdb=" O ALA E1697 " (cutoff:3.500A) Processing helix chain 'E' and resid 1707 through 1724 removed outlier: 4.014A pdb=" N TYR E1711 " --> pdb=" O LEU E1707 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N TYR E1712 " --> pdb=" O ARG E1708 " (cutoff:3.500A) removed outlier: 4.691A pdb=" N ASP E1713 " --> pdb=" O ALA E1709 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N LEU E1714 " --> pdb=" O GLY E1710 " (cutoff:3.500A) removed outlier: 4.494A pdb=" N ILE E1716 " --> pdb=" O TYR E1712 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLU E1721 " --> pdb=" O SER E1717 " (cutoff:3.500A) removed outlier: 6.185A pdb=" N SER E1722 " --> pdb=" O ILE E1718 " (cutoff:3.500A) removed outlier: 5.045A pdb=" N ALA E1723 " --> pdb=" O HIS E1719 " (cutoff:3.500A) Processing helix chain 'E' and resid 1725 through 1732 removed outlier: 3.957A pdb=" N MET E1730 " --> pdb=" O SER E1726 " (cutoff:3.500A) removed outlier: 4.714A pdb=" N SER E1732 " --> pdb=" O ARG E1728 " (cutoff:3.500A) Processing helix chain 'E' and resid 1739 through 1745 removed outlier: 4.006A pdb=" N ILE E1745 " --> pdb=" O GLU E1741 " (cutoff:3.500A) Processing helix chain 'E' and resid 1754 through 1759 removed outlier: 3.858A pdb=" N ARG E1759 " --> pdb=" O GLY E1755 " (cutoff:3.500A) Processing helix chain 'E' and resid 1803 through 1825 removed outlier: 3.520A pdb=" N LEU E1807 " --> pdb=" O PRO E1803 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N MET E1814 " --> pdb=" O LYS E1810 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU E1815 " --> pdb=" O ALA E1811 " (cutoff:3.500A) removed outlier: 4.504A pdb=" N GLN E1824 " --> pdb=" O ARG E1820 " (cutoff:3.500A) removed outlier: 4.997A pdb=" N HIS E1825 " --> pdb=" O ASP E1821 " (cutoff:3.500A) Processing helix chain 'E' and resid 1833 through 1852 Proline residue: E1840 - end of helix removed outlier: 4.560A pdb=" N LYS E1843 " --> pdb=" O VAL E1839 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N GLY E1852 " --> pdb=" O LEU E1848 " (cutoff:3.500A) Processing helix chain 'E' and resid 1855 through 1866 removed outlier: 3.628A pdb=" N VAL E1859 " --> pdb=" O GLY E1855 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LYS E1864 " --> pdb=" O LYS E1860 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N MET E1865 " --> pdb=" O GLN E1861 " (cutoff:3.500A) removed outlier: 4.850A pdb=" N ILE E1866 " --> pdb=" O ILE E1862 " (cutoff:3.500A) Processing helix chain 'E' and resid 1933 through 1983 removed outlier: 4.170A pdb=" N LEU E1937 " --> pdb=" O GLU E1933 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N GLN E1938 " --> pdb=" O SER E1934 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N TYR E1945 " --> pdb=" O ASN E1941 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N PHE E1946 " --> pdb=" O LEU E1942 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N GLU E1963 " --> pdb=" O ALA E1959 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ARG E1964 " --> pdb=" O ALA E1960 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LYS E1968 " --> pdb=" O ARG E1964 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ALA E1971 " --> pdb=" O ASP E1967 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N ASN E1972 " --> pdb=" O LYS E1968 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ALA E1978 " --> pdb=" O ARG E1974 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N LEU E1980 " --> pdb=" O ARG E1976 " (cutoff:3.500A) removed outlier: 4.174A pdb=" N ALA E1983 " --> pdb=" O LEU E1979 " (cutoff:3.500A) Processing helix chain 'E' and resid 1987 through 2000 removed outlier: 3.538A pdb=" N ALA E1992 " --> pdb=" O ALA E1988 " (cutoff:3.500A) removed outlier: 4.416A pdb=" N THR E1995 " --> pdb=" O THR E1991 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N ARG E1996 " --> pdb=" O ALA E1992 " (cutoff:3.500A) removed outlier: 4.721A pdb=" N GLU E1997 " --> pdb=" O ARG E1993 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N PHE E1998 " --> pdb=" O ARG E1994 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N SER E2000 " --> pdb=" O ARG E1996 " (cutoff:3.500A) Processing helix chain 'E' and resid 2001 through 2015 removed outlier: 3.669A pdb=" N ILE E2006 " --> pdb=" O PRO E2002 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ASN E2007 " --> pdb=" O GLN E2003 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N HIS E2011 " --> pdb=" O ASN E2007 " (cutoff:3.500A) removed outlier: 4.354A pdb=" N PHE E2012 " --> pdb=" O MET E2008 " (cutoff:3.500A) removed outlier: 4.273A pdb=" N LYS E2013 " --> pdb=" O LEU E2009 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ASP E2014 " --> pdb=" O LEU E2010 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N GLU E2015 " --> pdb=" O HIS E2011 " (cutoff:3.500A) Processing helix chain 'E' and resid 2024 through 2043 removed outlier: 3.974A pdb=" N ARG E2028 " --> pdb=" O PRO E2024 " (cutoff:3.500A) removed outlier: 4.376A pdb=" N GLN E2029 " --> pdb=" O GLU E2025 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N ASP E2030 " --> pdb=" O ASP E2026 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LEU E2031 " --> pdb=" O ILE E2027 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N GLN E2032 " --> pdb=" O ARG E2028 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N LEU E2039 " --> pdb=" O HIS E2035 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N GLY E2043 " --> pdb=" O LEU E2039 " (cutoff:3.500A) Processing helix chain 'E' and resid 2093 through 2109 removed outlier: 3.657A pdb=" N HIS E2100 " --> pdb=" O GLU E2096 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N VAL E2103 " --> pdb=" O SER E2099 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N ASP E2109 " --> pdb=" O TRP E2105 " (cutoff:3.500A) Processing helix chain 'E' and resid 2113 through 2130 removed outlier: 3.838A pdb=" N VAL E2117 " --> pdb=" O SER E2113 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N LEU E2123 " --> pdb=" O ALA E2119 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ARG E2126 " --> pdb=" O SER E2122 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N TYR E2128 " --> pdb=" O LEU E2124 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N GLY E2130 " --> pdb=" O ARG E2126 " (cutoff:3.500A) Processing helix chain 'E' and resid 2131 through 2142 removed outlier: 3.650A pdb=" N ALA E2137 " --> pdb=" O GLU E2133 " (cutoff:3.500A) Proline residue: E2139 - end of helix removed outlier: 5.680A pdb=" N TYR E2142 " --> pdb=" O LEU E2138 " (cutoff:3.500A) Processing helix chain 'E' and resid 2148 through 2169 removed outlier: 3.713A pdb=" N GLY E2160 " --> pdb=" O LEU E2156 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N GLN E2161 " --> pdb=" O GLU E2157 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ILE E2162 " --> pdb=" O CYS E2158 " (cutoff:3.500A) removed outlier: 4.509A pdb=" N ILE E2167 " --> pdb=" O ARG E2163 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N VAL E2168 " --> pdb=" O SER E2164 " (cutoff:3.500A) removed outlier: 5.725A pdb=" N GLN E2169 " --> pdb=" O LEU E2165 " (cutoff:3.500A) Processing helix chain 'E' and resid 2171 through 2189 removed outlier: 3.543A pdb=" N MET E2178 " --> pdb=" O GLU E2174 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N ASN E2187 " --> pdb=" O GLY E2183 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ASN E2188 " --> pdb=" O ASN E2184 " (cutoff:3.500A) removed outlier: 5.310A pdb=" N LYS E2189 " --> pdb=" O ILE E2185 " (cutoff:3.500A) Processing helix chain 'E' and resid 2190 through 2195 Proline residue: E2195 - end of helix Processing helix chain 'E' and resid 2196 through 2202 removed outlier: 3.802A pdb=" N ALA E2200 " --> pdb=" O ASN E2196 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N GLY E2202 " --> pdb=" O MET E2198 " (cutoff:3.500A) Processing helix chain 'E' and resid 2203 through 2216 removed outlier: 3.903A pdb=" N ASN E2213 " --> pdb=" O GLU E2209 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N VAL E2214 " --> pdb=" O VAL E2210 " (cutoff:3.500A) Processing helix chain 'E' and resid 2225 through 2243 removed outlier: 4.030A pdb=" N VAL E2229 " --> pdb=" O PHE E2225 " (cutoff:3.500A) removed outlier: 6.064A pdb=" N THR E2230 " --> pdb=" O PRO E2226 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N SER E2231 " --> pdb=" O LYS E2227 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N TYR E2238 " --> pdb=" O ARG E2234 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N PHE E2239 " --> pdb=" O PHE E2235 " (cutoff:3.500A) removed outlier: 5.147A pdb=" N SER E2243 " --> pdb=" O PHE E2239 " (cutoff:3.500A) Processing helix chain 'E' and resid 2244 through 2255 removed outlier: 4.923A pdb=" N ARG E2248 " --> pdb=" O ARG E2244 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N HIS E2253 " --> pdb=" O SER E2249 " (cutoff:3.500A) removed outlier: 5.252A pdb=" N SER E2255 " --> pdb=" O PHE E2251 " (cutoff:3.500A) Processing helix chain 'E' and resid 2256 through 2265 removed outlier: 3.740A pdb=" N ASN E2260 " --> pdb=" O TYR E2256 " (cutoff:3.500A) removed outlier: 5.233A pdb=" N ILE E2263 " --> pdb=" O GLU E2259 " (cutoff:3.500A) removed outlier: 4.510A pdb=" N GLY E2264 " --> pdb=" O ASN E2260 " (cutoff:3.500A) removed outlier: 5.084A pdb=" N LEU E2265 " --> pdb=" O SER E2261 " (cutoff:3.500A) Processing helix chain 'E' and resid 2271 through 2282 removed outlier: 3.831A pdb=" N VAL E2280 " --> pdb=" O ALA E2276 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N ILE E2281 " --> pdb=" O ALA E2277 " (cutoff:3.500A) removed outlier: 4.867A pdb=" N ASP E2282 " --> pdb=" O ALA E2278 " (cutoff:3.500A) Processing helix chain 'E' and resid 2283 through 2290 removed outlier: 6.190A pdb=" N ALA E2287 " --> pdb=" O ASN E2283 " (cutoff:3.500A) removed outlier: 4.586A pdb=" N LEU E2288 " --> pdb=" O ASN E2284 " (cutoff:3.500A) removed outlier: 4.350A pdb=" N ALA E2289 " --> pdb=" O GLU E2285 " (cutoff:3.500A) Processing helix chain 'E' and resid 2291 through 2308 removed outlier: 5.674A pdb=" N LEU E2295 " --> pdb=" O GLN E2291 " (cutoff:3.500A) removed outlier: 4.620A pdb=" N GLU E2296 " --> pdb=" O GLU E2292 " (cutoff:3.500A) removed outlier: 4.698A pdb=" N LYS E2297 " --> pdb=" O GLN E2293 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N VAL E2299 " --> pdb=" O LEU E2295 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N SER E2300 " --> pdb=" O GLU E2296 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N LEU E2307 " --> pdb=" O ALA E2303 " (cutoff:3.500A) Processing helix chain 'E' and resid 2310 through 2317 removed outlier: 4.453A pdb=" N ALA E2315 " --> pdb=" O PRO E2311 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N LYS E2316 " --> pdb=" O MET E2312 " (cutoff:3.500A) removed outlier: 4.139A pdb=" N GLY E2317 " --> pdb=" O LEU E2313 " (cutoff:3.500A) Processing helix chain 'E' and resid 2324 through 2340 removed outlier: 4.381A pdb=" N GLU E2329 " --> pdb=" O PRO E2325 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N LEU E2332 " --> pdb=" O GLY E2328 " (cutoff:3.500A) removed outlier: 4.951A pdb=" N ASP E2333 " --> pdb=" O GLU E2329 " (cutoff:3.500A) removed outlier: 5.466A pdb=" N PHE E2334 " --> pdb=" O ARG E2330 " (cutoff:3.500A) removed outlier: 6.260A pdb=" N LEU E2335 " --> pdb=" O TYR E2331 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ALA E2338 " --> pdb=" O PHE E2334 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N VAL E2339 " --> pdb=" O LEU E2335 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N PHE E2340 " --> pdb=" O ARG E2336 " (cutoff:3.500A) Processing helix chain 'E' and resid 2346 through 2361 removed outlier: 3.650A pdb=" N ALA E2350 " --> pdb=" O VAL E2346 " (cutoff:3.500A) removed outlier: 4.674A pdb=" N VAL E2352 " --> pdb=" O GLU E2348 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N VAL E2353 " --> pdb=" O ASN E2349 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N LEU E2356 " --> pdb=" O VAL E2352 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N ARG E2359 " --> pdb=" O ARG E2355 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N LYS E2360 " --> pdb=" O LEU E2356 " (cutoff:3.500A) Proline residue: E2361 - end of helix Processing helix chain 'E' and resid 2365 through 2370 removed outlier: 3.845A pdb=" N GLY E2370 " --> pdb=" O PRO E2366 " (cutoff:3.500A) Processing helix chain 'E' and resid 2375 through 2390 removed outlier: 3.718A pdb=" N ARG E2385 " --> pdb=" O GLU E2381 " (cutoff:3.500A) Proline residue: E2390 - end of helix Processing helix chain 'E' and resid 2417 through 2437 removed outlier: 4.541A pdb=" N ALA E2421 " --> pdb=" O HIS E2417 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N MET E2423 " --> pdb=" O GLY E2419 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG E2435 " --> pdb=" O ASP E2431 " (cutoff:3.500A) Processing helix chain 'E' and resid 2440 through 2447 removed outlier: 4.397A pdb=" N ALA E2445 " --> pdb=" O HIS E2441 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N GLY E2446 " --> pdb=" O LEU E2442 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N LYS E2447 " --> pdb=" O ILE E2443 " (cutoff:3.500A) Processing helix chain 'E' and resid 2448 through 2462 removed outlier: 3.898A pdb=" N ARG E2452 " --> pdb=" O GLY E2448 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N ILE E2453 " --> pdb=" O GLU E2449 " (cutoff:3.500A) Proline residue: E2462 - end of helix Processing helix chain 'E' and resid 2463 through 2473 removed outlier: 6.580A pdb=" N VAL E2467 " --> pdb=" O LEU E2463 " (cutoff:3.500A) removed outlier: 5.172A pdb=" N GLY E2468 " --> pdb=" O ASP E2464 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N ILE E2469 " --> pdb=" O ASP E2465 " (cutoff:3.500A) Proline residue: E2473 - end of helix Processing helix chain 'E' and resid 2741 through 2746 removed outlier: 4.799A pdb=" N VAL E2745 " --> pdb=" O GLU E2741 " (cutoff:3.500A) removed outlier: 5.585A pdb=" N ILE E2746 " --> pdb=" O THR E2742 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 2741 through 2746' Processing helix chain 'E' and resid 2748 through 2774 removed outlier: 4.436A pdb=" N SER E2753 " --> pdb=" O GLU E2749 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N PHE E2754 " --> pdb=" O LYS E2750 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N PHE E2768 " --> pdb=" O GLU E2764 " (cutoff:3.500A) Processing helix chain 'E' and resid 2798 through 2807 removed outlier: 4.357A pdb=" N GLU E2803 " --> pdb=" O GLU E2799 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N ILE E2804 " --> pdb=" O LYS E2800 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N TYR E2805 " --> pdb=" O ASP E2801 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ARG E2806 " --> pdb=" O LYS E2802 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N TRP E2807 " --> pdb=" O GLU E2803 " (cutoff:3.500A) Processing helix chain 'E' and resid 2808 through 2820 removed outlier: 5.338A pdb=" N SER E2812 " --> pdb=" O PRO E2808 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ALA E2815 " --> pdb=" O GLU E2811 " (cutoff:3.500A) Processing helix chain 'E' and resid 2868 through 2898 removed outlier: 4.195A pdb=" N MET E2874 " --> pdb=" O GLU E2870 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ALA E2875 " --> pdb=" O LEU E2871 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N TRP E2886 " --> pdb=" O TYR E2882 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LEU E2894 " --> pdb=" O LYS E2890 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ALA E2896 " --> pdb=" O GLN E2892 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N LYS E2897 " --> pdb=" O GLU E2893 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N GLY E2898 " --> pdb=" O LEU E2894 " (cutoff:3.500A) Processing helix chain 'E' and resid 2912 through 2934 removed outlier: 3.701A pdb=" N LYS E2916 " --> pdb=" O THR E2912 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N ASP E2919 " --> pdb=" O GLU E2915 " (cutoff:3.500A) removed outlier: 5.255A pdb=" N ARG E2920 " --> pdb=" O LYS E2916 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N GLU E2921 " --> pdb=" O ALA E2917 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N MET E2932 " --> pdb=" O LYS E2928 " (cutoff:3.500A) removed outlier: 4.919A pdb=" N ASN E2933 " --> pdb=" O PHE E2929 " (cutoff:3.500A) removed outlier: 4.220A pdb=" N GLY E2934 " --> pdb=" O LEU E2930 " (cutoff:3.500A) Processing helix chain 'E' and resid 3645 through 3657 removed outlier: 3.631A pdb=" N GLU E3655 " --> pdb=" O ASN E3651 " (cutoff:3.500A) Processing helix chain 'E' and resid 3667 through 3683 removed outlier: 4.031A pdb=" N ASP E3671 " --> pdb=" O HIS E3667 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N ARG E3672 " --> pdb=" O SER E3668 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N MET E3673 " --> pdb=" O PHE E3669 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N ILE E3674 " --> pdb=" O GLU E3670 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N ASP E3675 " --> pdb=" O ASP E3671 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N ASP E3676 " --> pdb=" O ARG E3672 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N LEU E3677 " --> pdb=" O MET E3673 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N SER E3678 " --> pdb=" O ILE E3674 " (cutoff:3.500A) removed outlier: 5.344A pdb=" N GLY E3681 " --> pdb=" O LEU E3677 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N GLU E3682 " --> pdb=" O SER E3678 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N GLN E3683 " --> pdb=" O LYS E3679 " (cutoff:3.500A) Processing helix chain 'E' and resid 3696 through 3712 removed outlier: 3.527A pdb=" N HIS E3704 " --> pdb=" O GLN E3700 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LEU E3710 " --> pdb=" O SER E3706 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N THR E3711 " --> pdb=" O ARG E3707 " (cutoff:3.500A) removed outlier: 5.854A pdb=" N GLU E3712 " --> pdb=" O THR E3708 " (cutoff:3.500A) Processing helix chain 'E' and resid 3719 through 3741 removed outlier: 3.510A pdb=" N ALA E3724 " --> pdb=" O TYR E3720 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N TYR E3725 " --> pdb=" O LEU E3721 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ASP E3727 " --> pdb=" O MET E3723 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N SER E3732 " --> pdb=" O ILE E3728 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N CYS E3733 " --> pdb=" O MET E3729 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N HIS E3734 " --> pdb=" O ALA E3730 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N GLU E3736 " --> pdb=" O SER E3732 " (cutoff:3.500A) removed outlier: 5.972A pdb=" N GLY E3739 " --> pdb=" O LEU E3735 " (cutoff:3.500A) removed outlier: 4.936A pdb=" N GLU E3740 " --> pdb=" O GLU E3736 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N ASN E3741 " --> pdb=" O GLU E3737 " (cutoff:3.500A) Processing helix chain 'E' and resid 3752 through 3776 removed outlier: 3.660A pdb=" N TYR E3765 " --> pdb=" O GLN E3761 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N GLN E3766 " --> pdb=" O ARG E3762 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N GLN E3767 " --> pdb=" O LEU E3763 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N SER E3768 " --> pdb=" O LEU E3764 " (cutoff:3.500A) removed outlier: 5.141A pdb=" N THR E3772 " --> pdb=" O SER E3768 " (cutoff:3.500A) removed outlier: 8.665A pdb=" N ARG E3773 " --> pdb=" O ARG E3769 " (cutoff:3.500A) removed outlier: 4.882A pdb=" N GLY E3774 " --> pdb=" O LEU E3770 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N ALA E3775 " --> pdb=" O HIS E3771 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ALA E3776 " --> pdb=" O THR E3772 " (cutoff:3.500A) Processing helix chain 'E' and resid 3777 through 3787 removed outlier: 3.998A pdb=" N GLN E3781 " --> pdb=" O GLU E3777 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ILE E3783 " --> pdb=" O VAL E3779 " (cutoff:3.500A) removed outlier: 4.468A pdb=" N CYS E3786 " --> pdb=" O MET E3782 " (cutoff:3.500A) removed outlier: 5.009A pdb=" N LYS E3787 " --> pdb=" O ILE E3783 " (cutoff:3.500A) Processing helix chain 'E' and resid 3791 through 3806 removed outlier: 3.790A pdb=" N LYS E3799 " --> pdb=" O SER E3795 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N LEU E3800 " --> pdb=" O SER E3796 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N SER E3803 " --> pdb=" O LYS E3799 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LEU E3805 " --> pdb=" O GLY E3801 " (cutoff:3.500A) Processing helix chain 'E' and resid 3809 through 3824 Processing helix chain 'E' and resid 3826 through 3839 removed outlier: 6.947A pdb=" N GLN E3830 " --> pdb=" O VAL E3826 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N SER E3831 " --> pdb=" O GLY E3827 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N CYS E3839 " --> pdb=" O LEU E3835 " (cutoff:3.500A) Processing helix chain 'E' and resid 3843 through 3857 removed outlier: 3.631A pdb=" N ARG E3849 " --> pdb=" O ASN E3845 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLN E3850 " --> pdb=" O ALA E3846 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N LYS E3852 " --> pdb=" O GLU E3848 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N GLY E3855 " --> pdb=" O ASN E3851 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N GLY E3857 " --> pdb=" O ALA E3853 " (cutoff:3.500A) Processing helix chain 'E' and resid 3862 through 3869 removed outlier: 5.920A pdb=" N ILE E3866 " --> pdb=" O ASP E3862 " (cutoff:3.500A) removed outlier: 5.437A pdb=" N ASN E3867 " --> pdb=" O GLY E3863 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N ARG E3868 " --> pdb=" O THR E3864 " (cutoff:3.500A) removed outlier: 5.418A pdb=" N GLN E3869 " --> pdb=" O VAL E3865 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 3862 through 3869' Processing helix chain 'E' and resid 3870 through 3875 removed outlier: 4.945A pdb=" N VAL E3874 " --> pdb=" O ASN E3870 " (cutoff:3.500A) removed outlier: 4.731A pdb=" N MET E3875 " --> pdb=" O GLY E3871 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 3870 through 3875' Processing helix chain 'E' and resid 3878 through 3893 removed outlier: 3.844A pdb=" N GLN E3882 " --> pdb=" O ASP E3878 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N ASP E3883 " --> pdb=" O GLU E3879 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N CYS E3892 " --> pdb=" O LEU E3888 " (cutoff:3.500A) Processing helix chain 'E' and resid 3896 through 3905 removed outlier: 5.709A pdb=" N GLN E3900 " --> pdb=" O ASN E3896 " (cutoff:3.500A) removed outlier: 4.624A pdb=" N ASN E3901 " --> pdb=" O ASN E3897 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ARG E3904 " --> pdb=" O GLN E3900 " (cutoff:3.500A) Processing helix chain 'E' and resid 3914 through 3939 removed outlier: 3.680A pdb=" N CYS E3918 " --> pdb=" O ASN E3914 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N SER E3929 " --> pdb=" O ARG E3925 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N TRP E3935 " --> pdb=" O SER E3931 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N TYR E3936 " --> pdb=" O ASP E3932 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N TYR E3937 " --> pdb=" O PHE E3933 " (cutoff:3.500A) removed outlier: 4.573A pdb=" N GLY E3939 " --> pdb=" O TRP E3935 " (cutoff:3.500A) Processing helix chain 'E' and resid 3944 through 3970 removed outlier: 3.927A pdb=" N LYS E3953 " --> pdb=" O ARG E3949 " (cutoff:3.500A) removed outlier: 4.904A pdb=" N ALA E3954 " --> pdb=" O ASN E3950 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLN E3960 " --> pdb=" O SER E3956 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N TYR E3968 " --> pdb=" O SER E3964 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N ILE E3969 " --> pdb=" O LEU E3965 " (cutoff:3.500A) Processing helix chain 'E' and resid 3973 through 3984 removed outlier: 3.565A pdb=" N HIS E3982 " --> pdb=" O GLN E3978 " (cutoff:3.500A) removed outlier: 5.033A pdb=" N ARG E3984 " --> pdb=" O LEU E3980 " (cutoff:3.500A) Processing helix chain 'E' and resid 3985 through 4004 removed outlier: 3.788A pdb=" N VAL E3990 " --> pdb=" O TRP E3986 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N GLY E3991 " --> pdb=" O ASP E3987 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N PHE E3992 " --> pdb=" O ALA E3988 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N LEU E3993 " --> pdb=" O VAL E3989 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N HIS E3998 " --> pdb=" O HIS E3994 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N MET E4000 " --> pdb=" O PHE E3996 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N MET E4001 " --> pdb=" O ALA E3997 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N ALA E4004 " --> pdb=" O MET E4000 " (cutoff:3.500A) Processing helix chain 'E' and resid 4009 through 4032 removed outlier: 3.618A pdb=" N ASP E4018 " --> pdb=" O LYS E4014 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N MET E4026 " --> pdb=" O ASP E4022 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N LEU E4027 " --> pdb=" O MET E4023 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N LEU E4031 " --> pdb=" O LEU E4027 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N GLU E4032 " --> pdb=" O LEU E4028 " (cutoff:3.500A) Processing helix chain 'E' and resid 4038 through 4052 removed outlier: 6.100A pdb=" N ARG E4042 " --> pdb=" O GLY E4038 " (cutoff:3.500A) removed outlier: 4.263A pdb=" N GLN E4043 " --> pdb=" O MET E4039 " (cutoff:3.500A) Processing helix chain 'E' and resid 4053 through 4072 removed outlier: 3.961A pdb=" N PHE E4065 " --> pdb=" O PHE E4061 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N ASP E4070 " --> pdb=" O LEU E4066 " (cutoff:3.500A) Processing helix chain 'E' and resid 4074 through 4082 removed outlier: 4.541A pdb=" N TYR E4080 " --> pdb=" O ALA E4076 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N VAL E4081 " --> pdb=" O PHE E4077 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N THR E4082 " --> pdb=" O GLN E4078 " (cutoff:3.500A) Processing helix chain 'E' and resid 4089 through 4101 removed outlier: 4.070A pdb=" N PHE E4093 " --> pdb=" O SER E4089 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N MET E4097 " --> pdb=" O PHE E4093 " (cutoff:3.500A) removed outlier: 4.362A pdb=" N ASP E4098 " --> pdb=" O GLN E4094 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N GLN E4100 " --> pdb=" O ALA E4096 " (cutoff:3.500A) removed outlier: 5.004A pdb=" N LYS E4101 " --> pdb=" O MET E4097 " (cutoff:3.500A) Processing helix chain 'E' and resid 4104 through 4116 removed outlier: 4.833A pdb=" N GLU E4116 " --> pdb=" O LEU E4112 " (cutoff:3.500A) Processing helix chain 'E' and resid 4124 through 4137 removed outlier: 4.038A pdb=" N ASN E4130 " --> pdb=" O GLU E4126 " (cutoff:3.500A) removed outlier: 4.320A pdb=" N PHE E4132 " --> pdb=" O PHE E4128 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N GLN E4133 " --> pdb=" O ALA E4129 " (cutoff:3.500A) removed outlier: 4.939A pdb=" N GLU E4134 " --> pdb=" O ASN E4130 " (cutoff:3.500A) Proline residue: E4135 - end of helix Processing helix chain 'E' and resid 4138 through 4154 removed outlier: 3.696A pdb=" N LEU E4146 " --> pdb=" O ASN E4142 " (cutoff:3.500A) Processing helix chain 'E' and resid 4157 through 4168 removed outlier: 3.765A pdb=" N PHE E4163 " --> pdb=" O ARG E4159 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N GLU E4165 " --> pdb=" O ARG E4161 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N GLU E4168 " --> pdb=" O LEU E4164 " (cutoff:3.500A) Processing helix chain 'E' and resid 4169 through 4175 Processing helix chain 'E' and resid 4198 through 4207 removed outlier: 3.572A pdb=" N TRP E4205 " --> pdb=" O ASN E4201 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N MET E4207 " --> pdb=" O ALA E4203 " (cutoff:3.500A) Processing helix chain 'E' and resid 4208 through 4224 removed outlier: 3.837A pdb=" N SER E4213 " --> pdb=" O GLN E4209 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N PHE E4219 " --> pdb=" O ARG E4215 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N ASP E4220 " --> pdb=" O GLN E4216 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N VAL E4222 " --> pdb=" O ILE E4218 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N ASN E4223 " --> pdb=" O PHE E4219 " (cutoff:3.500A) Processing helix chain 'E' and resid 4227 through 4252 removed outlier: 4.471A pdb=" N MET E4231 " --> pdb=" O GLU E4227 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N VAL E4235 " --> pdb=" O MET E4231 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N PHE E4243 " --> pdb=" O GLU E4239 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ALA E4249 " --> pdb=" O MET E4245 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N GLN E4250 " --> pdb=" O GLN E4246 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N ILE E4251 " --> pdb=" O ILE E4247 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N SER E4252 " --> pdb=" O ALA E4248 " (cutoff:3.500A) Processing helix chain 'E' and resid 4542 through 4559 removed outlier: 3.823A pdb=" N VAL E4546 " --> pdb=" O GLY E4542 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N TYR E4554 " --> pdb=" O LYS E4550 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N ASN E4558 " --> pdb=" O TYR E4554 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N PHE E4559 " --> pdb=" O LEU E4555 " (cutoff:3.500A) Processing helix chain 'E' and resid 4560 through 4580 removed outlier: 3.889A pdb=" N PHE E4571 " --> pdb=" O LEU E4567 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N ALA E4572 " --> pdb=" O PHE E4568 " (cutoff:3.500A) removed outlier: 4.130A pdb=" N LEU E4577 " --> pdb=" O ILE E4573 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N LEU E4578 " --> pdb=" O ASN E4574 " (cutoff:3.500A) removed outlier: 5.072A pdb=" N PHE E4579 " --> pdb=" O PHE E4575 " (cutoff:3.500A) removed outlier: 5.163A pdb=" N TYR E4580 " --> pdb=" O ILE E4576 " (cutoff:3.500A) Processing helix chain 'E' and resid 4640 through 4683 removed outlier: 4.718A pdb=" N TRP E4644 " --> pdb=" O GLU E4640 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU E4648 " --> pdb=" O TRP E4644 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N CYS E4657 " --> pdb=" O VAL E4653 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ILE E4659 " --> pdb=" O PHE E4655 " (cutoff:3.500A) removed outlier: 4.628A pdb=" N VAL E4666 " --> pdb=" O ASN E4662 " (cutoff:3.500A) Proline residue: E4667 - end of helix removed outlier: 5.429A pdb=" N ILE E4670 " --> pdb=" O VAL E4666 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N GLU E4676 " --> pdb=" O LYS E4672 " (cutoff:3.500A) Processing helix chain 'E' and resid 4696 through 4707 removed outlier: 3.735A pdb=" N ASP E4702 " --> pdb=" O LYS E4698 " (cutoff:3.500A) removed outlier: 4.457A pdb=" N ARG E4703 " --> pdb=" O GLY E4699 " (cutoff:3.500A) removed outlier: 5.059A pdb=" N LEU E4704 " --> pdb=" O GLN E4700 " (cutoff:3.500A) removed outlier: 4.643A pdb=" N VAL E4705 " --> pdb=" O TRP E4701 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N LEU E4706 " --> pdb=" O ASP E4702 " (cutoff:3.500A) removed outlier: 4.890A pdb=" N ASN E4707 " --> pdb=" O ARG E4703 " (cutoff:3.500A) Processing helix chain 'E' and resid 4719 through 4732 removed outlier: 3.620A pdb=" N LYS E4723 " --> pdb=" O PHE E4719 " (cutoff:3.500A) removed outlier: 4.788A pdb=" N ASP E4730 " --> pdb=" O ASP E4726 " (cutoff:3.500A) removed outlier: 4.988A pdb=" N ILE E4731 " --> pdb=" O LYS E4727 " (cutoff:3.500A) Processing helix chain 'E' and resid 4733 through 4742 removed outlier: 5.014A pdb=" N GLY E4742 " --> pdb=" O ALA E4738 " (cutoff:3.500A) Processing helix chain 'E' and resid 4746 through 4754 removed outlier: 5.869A pdb=" N THR E4751 " --> pdb=" O SER E4747 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ALA E4752 " --> pdb=" O LEU E4748 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N ASN E4754 " --> pdb=" O ILE E4750 " (cutoff:3.500A) Processing helix chain 'E' and resid 4772 through 4786 Processing helix chain 'E' and resid 4787 through 4805 removed outlier: 3.533A pdb=" N MET E4798 " --> pdb=" O TRP E4794 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N SER E4799 " --> pdb=" O TYR E4795 " (cutoff:3.500A) removed outlier: 4.324A pdb=" N TYR E4804 " --> pdb=" O LEU E4800 " (cutoff:3.500A) removed outlier: 5.220A pdb=" N ASN E4805 " --> pdb=" O LEU E4801 " (cutoff:3.500A) Processing helix chain 'E' and resid 4807 through 4820 removed outlier: 3.869A pdb=" N ALA E4811 " --> pdb=" O PHE E4807 " (cutoff:3.500A) removed outlier: 4.883A pdb=" N HIS E4812 " --> pdb=" O PHE E4808 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU E4813 " --> pdb=" O PHE E4809 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ASP E4815 " --> pdb=" O ALA E4811 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N ILE E4816 " --> pdb=" O HIS E4812 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ALA E4817 " --> pdb=" O LEU E4813 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N MET E4818 " --> pdb=" O LEU E4814 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N GLY E4819 " --> pdb=" O ASP E4815 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N VAL E4820 " --> pdb=" O ILE E4816 " (cutoff:3.500A) Processing helix chain 'E' and resid 4821 through 4832 removed outlier: 3.535A pdb=" N SER E4829 " --> pdb=" O THR E4825 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N VAL E4830 " --> pdb=" O ILE E4826 " (cutoff:3.500A) Processing helix chain 'E' and resid 4833 through 4858 removed outlier: 4.284A pdb=" N MET E4839 " --> pdb=" O LYS E4835 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N THR E4840 " --> pdb=" O GLN E4836 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N VAL E4853 " --> pdb=" O TYR E4849 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N VAL E4854 " --> pdb=" O LEU E4850 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N ALA E4855 " --> pdb=" O TYR E4851 " (cutoff:3.500A) Processing helix chain 'E' and resid 4874 through 4879 removed outlier: 4.865A pdb=" N ASP E4878 " --> pdb=" O MET E4874 " (cutoff:3.500A) removed outlier: 5.390A pdb=" N MET E4879 " --> pdb=" O LYS E4875 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 4874 through 4879' Processing helix chain 'E' and resid 4880 through 4889 removed outlier: 3.729A pdb=" N MET E4887 " --> pdb=" O TYR E4883 " (cutoff:3.500A) Processing helix chain 'E' and resid 4897 through 4902 removed outlier: 4.296A pdb=" N ILE E4901 " --> pdb=" O ILE E4897 " (cutoff:3.500A) removed outlier: 7.174A pdb=" N GLU E4902 " --> pdb=" O GLY E4898 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 4897 through 4902' Processing helix chain 'E' and resid 4909 through 4924 removed outlier: 3.514A pdb=" N ILE E4918 " --> pdb=" O VAL E4914 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N VAL E4924 " --> pdb=" O PHE E4920 " (cutoff:3.500A) Processing helix chain 'E' and resid 4928 through 4953 removed outlier: 4.095A pdb=" N ILE E4936 " --> pdb=" O ILE E4932 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ILE E4937 " --> pdb=" O GLN E4933 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N VAL E4950 " --> pdb=" O GLN E4946 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N LYS E4951 " --> pdb=" O GLN E4947 " (cutoff:3.500A) Processing helix chain 'E' and resid 4964 through 4972 removed outlier: 3.709A pdb=" N PHE E4968 " --> pdb=" O GLY E4964 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N THR E4970 " --> pdb=" O ASP E4966 " (cutoff:3.500A) removed outlier: 4.734A pdb=" N THR E4971 " --> pdb=" O TYR E4967 " (cutoff:3.500A) Proline residue: E4972 - end of helix Processing helix chain 'E' and resid 4973 through 4981 Processing helix chain 'E' and resid 4984 through 4999 removed outlier: 6.720A pdb=" N TYR E4988 " --> pdb=" O ASN E4984 " (cutoff:3.500A) removed outlier: 5.449A pdb=" N MET E4989 " --> pdb=" O LEU E4985 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N PHE E4990 " --> pdb=" O ALA E4986 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ASN E4997 " --> pdb=" O MET E4993 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LYS E4998 " --> pdb=" O TYR E4994 " (cutoff:3.500A) removed outlier: 5.854A pdb=" N ASP E4999 " --> pdb=" O LEU E4995 " (cutoff:3.500A) Processing helix chain 'E' and resid 5004 through 5017 Processing helix chain 'E' and resid 5027 through 5033 removed outlier: 5.520A pdb=" N GLN E5031 " --> pdb=" O CYS E5027 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N TYR E5032 " --> pdb=" O PHE E5028 " (cutoff:3.500A) Processing helix chain 'E' and resid 54 through 59 Proline residue: E 59 - end of helix No H-bonds generated for 'chain 'E' and resid 54 through 59' Processing helix chain 'I' and resid 61 through 66 removed outlier: 4.241A pdb=" N CYS I 65 " --> pdb=" O ASP I 61 " (cutoff:3.500A) removed outlier: 4.256A 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 removed outlier: 3.640A pdb=" N ALA I 83 " --> pdb=" O GLN I 79 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N ASN I 84 " --> pdb=" O GLU I 80 " (cutoff:3.500A) Processing helix chain 'I' and resid 249 through 256 removed outlier: 4.117A pdb=" N CYS I 253 " --> pdb=" O GLY I 249 " (cutoff:3.500A) removed outlier: 6.363A pdb=" N THR I 254 " --> pdb=" O GLY I 250 " (cutoff:3.500A) removed outlier: 4.783A pdb=" N HIS I 255 " --> pdb=" O ALA I 251 " (cutoff:3.500A) removed outlier: 5.239A pdb=" N ALA I 256 " --> pdb=" O VAL I 252 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 249 through 256' Processing helix chain 'I' and resid 308 through 313 removed outlier: 6.548A pdb=" N THR I 312 " --> pdb=" O HIS I 308 " (cutoff:3.500A) removed outlier: 4.809A pdb=" N SER I 313 " --> pdb=" O THR I 309 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 308 through 313' Processing helix chain 'I' and resid 364 through 371 removed outlier: 3.513A pdb=" N LEU I 369 " --> pdb=" O LYS I 365 " (cutoff:3.500A) Processing helix chain 'I' and resid 395 through 422 removed outlier: 4.151A pdb=" N GLN I 399 " --> pdb=" O GLN I 395 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ARG I 402 " --> pdb=" O SER I 398 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N ILE I 404 " --> pdb=" O ALA I 400 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N HIS I 405 " --> pdb=" O ALA I 401 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N GLN I 413 " --> pdb=" O GLY I 409 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N LYS I 416 " --> pdb=" O ASN I 412 " (cutoff:3.500A) removed outlier: 4.830A pdb=" N GLY I 417 " --> pdb=" O GLN I 413 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N LEU I 418 " --> pdb=" O PHE I 414 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ASP I 419 " --> pdb=" O ILE I 415 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N SER I 420 " --> pdb=" O LYS I 416 " (cutoff:3.500A) removed outlier: 4.218A pdb=" N PHE I 421 " --> pdb=" O GLY I 417 " (cutoff:3.500A) Processing helix chain 'I' and resid 437 through 453 removed outlier: 4.790A pdb=" N VAL I 441 " --> pdb=" O PRO I 437 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N GLY I 450 " --> pdb=" O GLN I 446 " (cutoff:3.500A) Processing helix chain 'I' and resid 460 through 482 removed outlier: 3.734A pdb=" N ARG I 469 " --> pdb=" O GLN I 465 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N ARG I 474 " --> pdb=" O SER I 470 " (cutoff:3.500A) removed outlier: 4.535A pdb=" N PHE I 478 " --> pdb=" O ARG I 474 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N GLN I 479 " --> pdb=" O GLN I 475 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N GLU I 480 " --> pdb=" O SER I 476 " (cutoff:3.500A) removed outlier: 4.854A pdb=" N GLU I 481 " --> pdb=" O LEU I 477 " (cutoff:3.500A) removed outlier: 4.761A pdb=" N GLY I 482 " --> pdb=" O PHE I 478 " (cutoff:3.500A) Processing helix chain 'I' and resid 483 through 496 removed outlier: 4.400A pdb=" N VAL I 487 " --> pdb=" O MET I 483 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N CYS I 490 " --> pdb=" O LEU I 486 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N VAL I 496 " --> pdb=" O ASP I 492 " (cutoff:3.500A) Processing helix chain 'I' and resid 499 through 506 removed outlier: 6.133A pdb=" N PHE I 503 " --> pdb=" O THR I 499 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N ALA I 504 " --> pdb=" O ALA I 500 " (cutoff:3.500A) removed outlier: 4.272A pdb=" N GLU I 505 " --> pdb=" O ALA I 501 " (cutoff:3.500A) removed outlier: 4.814A pdb=" N TYR I 506 " --> pdb=" O HIS I 502 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 499 through 506' Processing helix chain 'I' and resid 508 through 531 removed outlier: 4.157A pdb=" N ALA I 512 " --> pdb=" O GLY I 508 " (cutoff:3.500A) removed outlier: 6.468A pdb=" N GLU I 513 " --> pdb=" O GLU I 509 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N SER I 514 " --> pdb=" O GLU I 510 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N TRP I 515 " --> pdb=" O ALA I 511 " (cutoff:3.500A) removed outlier: 4.727A pdb=" N LYS I 516 " --> pdb=" O ALA I 512 " (cutoff:3.500A) removed outlier: 5.394A pdb=" N GLU I 517 " --> pdb=" O GLU I 513 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N ILE I 530 " --> pdb=" O LEU I 526 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N ARG I 531 " --> pdb=" O ALA I 527 " (cutoff:3.500A) Processing helix chain 'I' and resid 533 through 541 removed outlier: 4.456A pdb=" N CYS I 537 " --> pdb=" O ASN I 533 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N LEU I 539 " --> pdb=" O ALA I 535 " (cutoff:3.500A) removed outlier: 4.539A pdb=" N PHE I 540 " --> pdb=" O ASN I 536 " (cutoff:3.500A) removed outlier: 4.637A pdb=" N SER I 541 " --> pdb=" O CYS I 537 " (cutoff:3.500A) Processing helix chain 'I' and resid 543 through 551 removed outlier: 3.660A pdb=" N VAL I 548 " --> pdb=" O LEU I 544 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N SER I 549 " --> pdb=" O ASP I 545 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N LYS I 550 " --> pdb=" O TRP I 546 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N LEU I 551 " --> pdb=" O VAL I 547 " (cutoff:3.500A) Processing helix chain 'I' and resid 555 through 571 removed outlier: 4.485A pdb=" N GLY I 559 " --> pdb=" O GLU I 555 " (cutoff:3.500A) removed outlier: 5.140A pdb=" N LEU I 561 " --> pdb=" O SER I 557 " (cutoff:3.500A) removed outlier: 4.880A pdb=" N GLU I 562 " --> pdb=" O SER I 558 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N LEU I 564 " --> pdb=" O ILE I 560 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N TYR I 565 " --> pdb=" O LEU I 561 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N ILE I 569 " --> pdb=" O TYR I 565 " (cutoff:3.500A) removed outlier: 4.689A pdb=" N GLU I 570 " --> pdb=" O CYS I 566 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N SER I 571 " --> pdb=" O VAL I 567 " (cutoff:3.500A) Processing helix chain 'I' and resid 572 through 578 removed outlier: 3.569A pdb=" N ILE I 577 " --> pdb=" O GLU I 573 " (cutoff:3.500A) removed outlier: 4.279A pdb=" N ILE I 578 " --> pdb=" O VAL I 574 " (cutoff:3.500A) Processing helix chain 'I' and resid 579 through 594 removed outlier: 6.800A pdb=" N ILE I 583 " --> pdb=" O GLN I 579 " (cutoff:3.500A) Processing helix chain 'I' and resid 596 through 609 removed outlier: 4.143A pdb=" N LEU I 600 " --> pdb=" O ASN I 596 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N LEU I 603 " --> pdb=" O VAL I 599 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N CYS I 607 " --> pdb=" O LEU I 603 " (cutoff:3.500A) removed outlier: 4.402A pdb=" N VAL I 608 " --> pdb=" O CYS I 604 " (cutoff:3.500A) removed outlier: 5.046A pdb=" N CYS I 609 " --> pdb=" O SER I 605 " (cutoff:3.500A) Processing helix chain 'I' and resid 614 through 626 removed outlier: 4.152A pdb=" N GLN I 618 " --> pdb=" O VAL I 614 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ASP I 619 " --> pdb=" O ARG I 615 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU I 620 " --> pdb=" O SER I 616 " (cutoff:3.500A) removed outlier: 5.021A pdb=" N LEU I 626 " --> pdb=" O THR I 622 " (cutoff:3.500A) Processing helix chain 'I' and resid 865 through 890 removed outlier: 3.777A pdb=" N ILE I 870 " --> pdb=" O HIS I 866 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N GLU I 872 " --> pdb=" O GLU I 868 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N LYS I 873 " --> pdb=" O ARG I 869 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N HIS I 879 " --> pdb=" O ALA I 875 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ARG I 886 " --> pdb=" O TRP I 882 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N ILE I 887 " --> pdb=" O ALA I 883 " (cutoff:3.500A) Processing helix chain 'I' and resid 914 through 936 removed outlier: 4.173A pdb=" N ALA I 934 " --> pdb=" O LYS I 930 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N LEU I 935 " --> pdb=" O THR I 931 " (cutoff:3.500A) removed outlier: 5.331A pdb=" N GLY I 936 " --> pdb=" O LEU I 932 " (cutoff:3.500A) Processing helix chain 'I' and resid 944 through 950 removed outlier: 4.891A pdb=" N ASP I 948 " --> pdb=" O GLU I 944 " (cutoff:3.500A) Processing helix chain 'I' and resid 956 through 961 removed outlier: 3.778A pdb=" N MET I 960 " --> pdb=" O PRO I 956 " (cutoff:3.500A) removed outlier: 5.265A pdb=" N MET I 961 " --> pdb=" O LYS I 957 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 956 through 961' Processing helix chain 'I' and resid 979 through 1001 removed outlier: 5.130A pdb=" N THR I 983 " --> pdb=" O PRO I 979 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LEU I 984 " --> pdb=" O ALA I 980 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ASP I 986 " --> pdb=" O THR I 982 " (cutoff:3.500A) Processing helix chain 'I' and resid 1028 through 1050 removed outlier: 3.538A pdb=" N LEU I1039 " --> pdb=" O ASN I1035 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N GLN I1041 " --> pdb=" O ASP I1037 " (cutoff:3.500A) removed outlier: 4.899A pdb=" N ALA I1042 " --> pdb=" O SER I1038 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N VAL I1043 " --> pdb=" O LEU I1039 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N ARG I1044 " --> pdb=" O CYS I1040 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N THR I1045 " --> pdb=" O GLN I1041 " (cutoff:3.500A) Processing helix chain 'I' and resid 1574 through 1580 removed outlier: 4.455A pdb=" N ALA I1578 " --> pdb=" O PRO I1574 " (cutoff:3.500A) removed outlier: 4.404A pdb=" N MET I1579 " --> pdb=" O LEU I1575 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N PHE I1580 " --> pdb=" O SER I1576 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 1574 through 1580' Processing helix chain 'I' and resid 1651 through 1657 removed outlier: 4.778A pdb=" N GLU I1655 " --> pdb=" O LEU I1651 " (cutoff:3.500A) Processing helix chain 'I' and resid 1658 through 1675 removed outlier: 3.884A pdb=" N TYR I1670 " --> pdb=" O THR I1666 " (cutoff:3.500A) removed outlier: 4.554A pdb=" N ARG I1671 " --> pdb=" O LEU I1667 " (cutoff:3.500A) Processing helix chain 'I' and resid 1678 through 1690 removed outlier: 3.818A pdb=" N ALA I1684 " --> pdb=" O ARG I1680 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N CYS I1686 " --> pdb=" O ALA I1682 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N SER I1687 " --> pdb=" O HIS I1683 " (cutoff:3.500A) removed outlier: 4.582A pdb=" N HIS I1688 " --> pdb=" O ALA I1684 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N VAL I1689 " --> pdb=" O LEU I1685 " (cutoff:3.500A) Processing helix chain 'I' and resid 1691 through 1701 removed outlier: 4.114A pdb=" N LEU I1695 " --> pdb=" O GLN I1691 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALA I1697 " --> pdb=" O GLN I1693 " (cutoff:3.500A) removed outlier: 4.556A pdb=" N LEU I1698 " --> pdb=" O LEU I1694 " (cutoff:3.500A) removed outlier: 4.197A pdb=" N GLU I1699 " --> pdb=" O LEU I1695 " (cutoff:3.500A) removed outlier: 5.638A pdb=" N ALA I1701 " --> pdb=" O ALA I1697 " (cutoff:3.500A) Processing helix chain 'I' and resid 1707 through 1724 removed outlier: 4.013A pdb=" N TYR I1711 " --> pdb=" O LEU I1707 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N TYR I1712 " --> pdb=" O ARG I1708 " (cutoff:3.500A) removed outlier: 4.691A pdb=" N ASP I1713 " --> pdb=" O ALA I1709 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N LEU I1714 " --> pdb=" O GLY I1710 " (cutoff:3.500A) removed outlier: 4.495A pdb=" N ILE I1716 " --> pdb=" O TYR I1712 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLU I1721 " --> pdb=" O SER I1717 " (cutoff:3.500A) removed outlier: 6.185A pdb=" N SER I1722 " --> pdb=" O ILE I1718 " (cutoff:3.500A) removed outlier: 5.045A pdb=" N ALA I1723 " --> pdb=" O HIS I1719 " (cutoff:3.500A) Processing helix chain 'I' and resid 1725 through 1732 removed outlier: 3.957A pdb=" N MET I1730 " --> pdb=" O SER I1726 " (cutoff:3.500A) removed outlier: 4.713A pdb=" N SER I1732 " --> pdb=" O ARG I1728 " (cutoff:3.500A) Processing helix chain 'I' and resid 1739 through 1745 removed outlier: 4.005A pdb=" N ILE I1745 " --> pdb=" O GLU I1741 " (cutoff:3.500A) Processing helix chain 'I' and resid 1754 through 1759 removed outlier: 3.858A pdb=" N ARG I1759 " --> pdb=" O GLY I1755 " (cutoff:3.500A) Processing helix chain 'I' and resid 1803 through 1825 removed outlier: 3.520A pdb=" N LEU I1807 " --> pdb=" O PRO I1803 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N MET I1814 " --> pdb=" O LYS I1810 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N LEU I1815 " --> pdb=" O ALA I1811 " (cutoff:3.500A) removed outlier: 4.503A pdb=" N GLN I1824 " --> pdb=" O ARG I1820 " (cutoff:3.500A) removed outlier: 4.997A 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 removed outlier: 4.559A pdb=" N LYS I1843 " --> pdb=" O VAL I1839 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N GLY I1852 " --> pdb=" O LEU I1848 " (cutoff:3.500A) Processing helix chain 'I' and resid 1855 through 1866 removed outlier: 3.628A pdb=" N VAL I1859 " --> pdb=" O GLY I1855 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LYS I1864 " --> pdb=" O LYS I1860 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N MET I1865 " --> pdb=" O GLN I1861 " (cutoff:3.500A) removed outlier: 4.849A pdb=" N ILE I1866 " --> pdb=" O ILE I1862 " (cutoff:3.500A) Processing helix chain 'I' and resid 1933 through 1983 removed outlier: 4.170A pdb=" N LEU I1937 " --> pdb=" O GLU I1933 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N GLN I1938 " --> pdb=" O SER I1934 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N TYR I1945 " --> pdb=" O ASN I1941 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N PHE I1946 " --> pdb=" O LEU I1942 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N GLU I1963 " --> pdb=" O ALA I1959 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N ARG I1964 " --> pdb=" O ALA I1960 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LYS I1968 " --> pdb=" O ARG I1964 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ALA I1971 " --> pdb=" O ASP I1967 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N ASN I1972 " --> pdb=" O LYS I1968 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ALA I1978 " --> pdb=" O ARG I1974 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N LEU I1980 " --> pdb=" O ARG I1976 " (cutoff:3.500A) removed outlier: 4.174A pdb=" N ALA I1983 " --> pdb=" O LEU I1979 " (cutoff:3.500A) Processing helix chain 'I' and resid 1987 through 2000 removed outlier: 3.538A pdb=" N ALA I1992 " --> pdb=" O ALA I1988 " (cutoff:3.500A) removed outlier: 4.416A pdb=" N THR I1995 " --> pdb=" O THR I1991 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARG I1996 " --> pdb=" O ALA I1992 " (cutoff:3.500A) removed outlier: 4.721A pdb=" N GLU I1997 " --> pdb=" O ARG I1993 " (cutoff:3.500A) removed outlier: 4.203A pdb=" N PHE I1998 " --> pdb=" O ARG I1994 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N SER I2000 " --> pdb=" O ARG I1996 " (cutoff:3.500A) Processing helix chain 'I' and resid 2001 through 2015 removed outlier: 3.669A pdb=" N ILE I2006 " --> pdb=" O PRO I2002 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N ASN I2007 " --> pdb=" O GLN I2003 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N HIS I2011 " --> pdb=" O ASN I2007 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N PHE I2012 " --> pdb=" O MET I2008 " (cutoff:3.500A) removed outlier: 4.273A pdb=" N LYS I2013 " --> pdb=" O LEU I2009 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ASP I2014 " --> pdb=" O LEU I2010 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N GLU I2015 " --> pdb=" O HIS I2011 " (cutoff:3.500A) Processing helix chain 'I' and resid 2024 through 2043 removed outlier: 3.975A pdb=" N ARG I2028 " --> pdb=" O PRO I2024 " (cutoff:3.500A) removed outlier: 4.376A pdb=" N GLN I2029 " --> pdb=" O GLU I2025 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ASP I2030 " --> pdb=" O ASP I2026 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N LEU I2031 " --> pdb=" O ILE I2027 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N GLN I2032 " --> pdb=" O ARG I2028 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N LEU I2039 " --> pdb=" O HIS I2035 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N GLY I2043 " --> pdb=" O LEU I2039 " (cutoff:3.500A) Processing helix chain 'I' and resid 2093 through 2109 removed outlier: 3.657A pdb=" N HIS I2100 " --> pdb=" O GLU I2096 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N VAL I2103 " --> pdb=" O SER I2099 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N ASP I2109 " --> pdb=" O TRP I2105 " (cutoff:3.500A) Processing helix chain 'I' and resid 2113 through 2130 removed outlier: 3.838A pdb=" N VAL I2117 " --> pdb=" O SER I2113 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N LEU I2123 " --> pdb=" O ALA I2119 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ARG I2126 " --> pdb=" O SER I2122 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N TYR I2128 " --> pdb=" O LEU I2124 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N GLY I2130 " --> pdb=" O ARG I2126 " (cutoff:3.500A) Processing helix chain 'I' and resid 2131 through 2142 removed outlier: 3.651A pdb=" N ALA I2137 " --> pdb=" O GLU I2133 " (cutoff:3.500A) Proline residue: I2139 - end of helix removed outlier: 5.681A pdb=" N TYR I2142 " --> pdb=" O LEU I2138 " (cutoff:3.500A) Processing helix chain 'I' and resid 2148 through 2169 removed outlier: 3.712A pdb=" N GLY I2160 " --> pdb=" O LEU I2156 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N GLN I2161 " --> pdb=" O GLU I2157 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ILE I2162 " --> pdb=" O CYS I2158 " (cutoff:3.500A) removed outlier: 4.509A pdb=" N ILE I2167 " --> pdb=" O ARG I2163 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N VAL I2168 " --> pdb=" O SER I2164 " (cutoff:3.500A) removed outlier: 5.725A pdb=" N GLN I2169 " --> pdb=" O LEU I2165 " (cutoff:3.500A) Processing helix chain 'I' and resid 2171 through 2189 removed outlier: 3.543A pdb=" N MET I2178 " --> pdb=" O GLU I2174 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N ASN I2187 " --> pdb=" O GLY I2183 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ASN I2188 " --> pdb=" O ASN I2184 " (cutoff:3.500A) removed outlier: 5.310A 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 removed outlier: 3.802A pdb=" N ALA I2200 " --> pdb=" O ASN I2196 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N GLY I2202 " --> pdb=" O MET I2198 " (cutoff:3.500A) Processing helix chain 'I' and resid 2203 through 2216 removed outlier: 3.902A pdb=" N ASN I2213 " --> pdb=" O GLU I2209 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N VAL I2214 " --> pdb=" O VAL I2210 " (cutoff:3.500A) Processing helix chain 'I' and resid 2225 through 2243 removed outlier: 4.031A pdb=" N VAL I2229 " --> pdb=" O PHE I2225 " (cutoff:3.500A) removed outlier: 6.063A pdb=" N THR I2230 " --> pdb=" O PRO I2226 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N SER I2231 " --> pdb=" O LYS I2227 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N TYR I2238 " --> pdb=" O ARG I2234 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N PHE I2239 " --> pdb=" O PHE I2235 " (cutoff:3.500A) removed outlier: 5.147A pdb=" N SER I2243 " --> pdb=" O PHE I2239 " (cutoff:3.500A) Processing helix chain 'I' and resid 2244 through 2255 removed outlier: 4.924A pdb=" N ARG I2248 " --> pdb=" O ARG I2244 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N HIS I2253 " --> pdb=" O SER I2249 " (cutoff:3.500A) removed outlier: 5.253A pdb=" N SER I2255 " --> pdb=" O PHE I2251 " (cutoff:3.500A) Processing helix chain 'I' and resid 2256 through 2265 removed outlier: 3.740A pdb=" N ASN I2260 " --> pdb=" O TYR I2256 " (cutoff:3.500A) removed outlier: 5.233A pdb=" N ILE I2263 " --> pdb=" O GLU I2259 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N GLY I2264 " --> pdb=" O ASN I2260 " (cutoff:3.500A) removed outlier: 5.084A pdb=" N LEU I2265 " --> pdb=" O SER I2261 " (cutoff:3.500A) Processing helix chain 'I' and resid 2271 through 2282 removed outlier: 3.831A pdb=" N VAL I2280 " --> pdb=" O ALA I2276 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N ILE I2281 " --> pdb=" O ALA I2277 " (cutoff:3.500A) removed outlier: 4.867A pdb=" N ASP I2282 " --> pdb=" O ALA I2278 " (cutoff:3.500A) Processing helix chain 'I' and resid 2283 through 2290 removed outlier: 6.190A pdb=" N ALA I2287 " --> pdb=" O ASN I2283 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N LEU I2288 " --> pdb=" O ASN I2284 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N ALA I2289 " --> pdb=" O GLU I2285 " (cutoff:3.500A) Processing helix chain 'I' and resid 2291 through 2308 removed outlier: 5.674A pdb=" N LEU I2295 " --> pdb=" O GLN I2291 " (cutoff:3.500A) removed outlier: 4.618A pdb=" N GLU I2296 " --> pdb=" O GLU I2292 " (cutoff:3.500A) removed outlier: 4.699A pdb=" N LYS I2297 " --> pdb=" O GLN I2293 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N VAL I2299 " --> pdb=" O LEU I2295 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N SER I2300 " --> pdb=" O GLU I2296 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N LEU I2307 " --> pdb=" O ALA I2303 " (cutoff:3.500A) Processing helix chain 'I' and resid 2310 through 2317 removed outlier: 4.453A pdb=" N ALA I2315 " --> pdb=" O PRO I2311 " (cutoff:3.500A) removed outlier: 4.689A pdb=" N LYS I2316 " --> pdb=" O MET I2312 " (cutoff:3.500A) removed outlier: 4.139A pdb=" N GLY I2317 " --> pdb=" O LEU I2313 " (cutoff:3.500A) Processing helix chain 'I' and resid 2324 through 2340 removed outlier: 4.381A pdb=" N GLU I2329 " --> pdb=" O PRO I2325 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N LEU I2332 " --> pdb=" O GLY I2328 " (cutoff:3.500A) removed outlier: 4.951A pdb=" N ASP I2333 " --> pdb=" O GLU I2329 " (cutoff:3.500A) removed outlier: 5.467A pdb=" N PHE I2334 " --> pdb=" O ARG I2330 " (cutoff:3.500A) removed outlier: 6.260A pdb=" N LEU I2335 " --> pdb=" O TYR I2331 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N ALA I2338 " --> pdb=" O PHE I2334 " (cutoff:3.500A) removed outlier: 4.405A pdb=" N VAL I2339 " --> pdb=" O LEU I2335 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N PHE I2340 " --> pdb=" O ARG I2336 " (cutoff:3.500A) Processing helix chain 'I' and resid 2346 through 2361 removed outlier: 3.650A pdb=" N ALA I2350 " --> pdb=" O VAL I2346 " (cutoff:3.500A) removed outlier: 4.674A pdb=" N VAL I2352 " --> pdb=" O GLU I2348 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N VAL I2353 " --> pdb=" O ASN I2349 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N LEU I2356 " --> pdb=" O VAL I2352 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N ARG I2359 " --> pdb=" O ARG I2355 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N LYS I2360 " --> pdb=" O LEU I2356 " (cutoff:3.500A) Proline residue: I2361 - end of helix Processing helix chain 'I' and resid 2365 through 2370 removed outlier: 3.845A pdb=" N GLY I2370 " --> pdb=" O PRO I2366 " (cutoff:3.500A) Processing helix chain 'I' and resid 2375 through 2390 removed outlier: 3.718A pdb=" N ARG I2385 " --> pdb=" O GLU I2381 " (cutoff:3.500A) Proline residue: I2390 - end of helix Processing helix chain 'I' and resid 2417 through 2437 removed outlier: 4.540A pdb=" N ALA I2421 " --> pdb=" O HIS I2417 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N MET I2423 " --> pdb=" O GLY I2419 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ARG I2435 " --> pdb=" O ASP I2431 " (cutoff:3.500A) Processing helix chain 'I' and resid 2440 through 2447 removed outlier: 4.397A pdb=" N ALA I2445 " --> pdb=" O HIS I2441 " (cutoff:3.500A) removed outlier: 4.399A pdb=" N GLY I2446 " --> pdb=" O LEU I2442 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N LYS I2447 " --> pdb=" O ILE I2443 " (cutoff:3.500A) Processing helix chain 'I' and resid 2448 through 2462 removed outlier: 3.898A pdb=" N ARG I2452 " --> pdb=" O GLY I2448 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N ILE I2453 " --> pdb=" O GLU I2449 " (cutoff:3.500A) Proline residue: I2462 - end of helix Processing helix chain 'I' and resid 2463 through 2473 removed outlier: 6.580A pdb=" N VAL I2467 " --> pdb=" O LEU I2463 " (cutoff:3.500A) removed outlier: 5.171A pdb=" N GLY I2468 " --> pdb=" O ASP I2464 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N ILE I2469 " --> pdb=" O ASP I2465 " (cutoff:3.500A) Proline residue: I2473 - end of helix Processing helix chain 'I' and resid 2741 through 2746 removed outlier: 4.799A pdb=" N VAL I2745 " --> pdb=" O GLU I2741 " (cutoff:3.500A) removed outlier: 5.584A 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 2748 through 2774 removed outlier: 4.437A pdb=" N SER I2753 " --> pdb=" O GLU I2749 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N PHE I2754 " --> pdb=" O LYS I2750 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N PHE I2768 " --> pdb=" O GLU I2764 " (cutoff:3.500A) Processing helix chain 'I' and resid 2798 through 2807 removed outlier: 4.357A pdb=" N GLU I2803 " --> pdb=" O GLU I2799 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N ILE I2804 " --> pdb=" O LYS I2800 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N TYR I2805 " --> pdb=" O ASP I2801 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ARG I2806 " --> pdb=" O LYS I2802 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N TRP I2807 " --> pdb=" O GLU I2803 " (cutoff:3.500A) Processing helix chain 'I' and resid 2808 through 2820 removed outlier: 5.338A pdb=" N SER I2812 " --> pdb=" O PRO I2808 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N ALA I2815 " --> pdb=" O GLU I2811 " (cutoff:3.500A) Processing helix chain 'I' and resid 2868 through 2898 removed outlier: 4.196A pdb=" N MET I2874 " --> pdb=" O GLU I2870 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ALA I2875 " --> pdb=" O LEU I2871 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N TRP I2886 " --> pdb=" O TYR I2882 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LEU I2894 " --> pdb=" O LYS I2890 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N ALA I2896 " --> pdb=" O GLN I2892 " (cutoff:3.500A) removed outlier: 4.144A pdb=" N LYS I2897 " --> pdb=" O GLU I2893 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N GLY I2898 " --> pdb=" O LEU I2894 " (cutoff:3.500A) Processing helix chain 'I' and resid 2912 through 2934 removed outlier: 3.702A pdb=" N LYS I2916 " --> pdb=" O THR I2912 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N ASP I2919 " --> pdb=" O GLU I2915 " (cutoff:3.500A) removed outlier: 5.255A pdb=" N ARG I2920 " --> pdb=" O LYS I2916 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N GLU I2921 " --> pdb=" O ALA I2917 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N MET I2932 " --> pdb=" O LYS I2928 " (cutoff:3.500A) removed outlier: 4.919A pdb=" N ASN I2933 " --> pdb=" O PHE I2929 " (cutoff:3.500A) removed outlier: 4.220A pdb=" N GLY I2934 " --> pdb=" O LEU I2930 " (cutoff:3.500A) Processing helix chain 'I' and resid 3645 through 3657 removed outlier: 3.631A pdb=" N GLU I3655 " --> pdb=" O ASN I3651 " (cutoff:3.500A) Processing helix chain 'I' and resid 3667 through 3683 removed outlier: 4.031A pdb=" N ASP I3671 " --> pdb=" O HIS I3667 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N ARG I3672 " --> pdb=" O SER I3668 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N MET I3673 " --> pdb=" O PHE I3669 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N ILE I3674 " --> pdb=" O GLU I3670 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N ASP I3675 " --> pdb=" O ASP I3671 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N ASP I3676 " --> pdb=" O ARG I3672 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N LEU I3677 " --> pdb=" O MET I3673 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N SER I3678 " --> pdb=" O ILE I3674 " (cutoff:3.500A) removed outlier: 5.344A pdb=" N GLY I3681 " --> pdb=" O LEU I3677 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N GLU I3682 " --> pdb=" O SER I3678 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N GLN I3683 " --> pdb=" O LYS I3679 " (cutoff:3.500A) Processing helix chain 'I' and resid 3696 through 3712 removed outlier: 3.527A pdb=" N HIS I3704 " --> pdb=" O GLN I3700 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LEU I3710 " --> pdb=" O SER I3706 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N THR I3711 " --> pdb=" O ARG I3707 " (cutoff:3.500A) removed outlier: 5.854A pdb=" N GLU I3712 " --> pdb=" O THR I3708 " (cutoff:3.500A) Processing helix chain 'I' and resid 3719 through 3741 removed outlier: 3.511A pdb=" N ALA I3724 " --> pdb=" O TYR I3720 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N TYR I3725 " --> pdb=" O LEU I3721 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ASP I3727 " --> pdb=" O MET I3723 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N SER I3732 " --> pdb=" O ILE I3728 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N CYS I3733 " --> pdb=" O MET I3729 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N HIS I3734 " --> pdb=" O ALA I3730 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N GLU I3736 " --> pdb=" O SER I3732 " (cutoff:3.500A) removed outlier: 5.972A pdb=" N GLY I3739 " --> pdb=" O LEU I3735 " (cutoff:3.500A) removed outlier: 4.936A pdb=" N GLU I3740 " --> pdb=" O GLU I3736 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N ASN I3741 " --> pdb=" O GLU I3737 " (cutoff:3.500A) Processing helix chain 'I' and resid 3752 through 3776 removed outlier: 3.659A pdb=" N TYR I3765 " --> pdb=" O GLN I3761 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N GLN I3766 " --> pdb=" O ARG I3762 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N GLN I3767 " --> pdb=" O LEU I3763 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N SER I3768 " --> pdb=" O LEU I3764 " (cutoff:3.500A) removed outlier: 5.140A pdb=" N THR I3772 " --> pdb=" O SER I3768 " (cutoff:3.500A) removed outlier: 8.665A pdb=" N ARG I3773 " --> pdb=" O ARG I3769 " (cutoff:3.500A) removed outlier: 4.882A pdb=" N GLY I3774 " --> pdb=" O LEU I3770 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N ALA I3775 " --> pdb=" O HIS I3771 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ALA I3776 " --> pdb=" O THR I3772 " (cutoff:3.500A) Processing helix chain 'I' and resid 3777 through 3787 removed outlier: 3.997A pdb=" N GLN I3781 " --> pdb=" O GLU I3777 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ILE I3783 " --> pdb=" O VAL I3779 " (cutoff:3.500A) removed outlier: 4.468A pdb=" N CYS I3786 " --> pdb=" O MET I3782 " (cutoff:3.500A) removed outlier: 5.009A pdb=" N LYS I3787 " --> pdb=" O ILE I3783 " (cutoff:3.500A) Processing helix chain 'I' and resid 3791 through 3806 removed outlier: 3.790A pdb=" N LYS I3799 " --> pdb=" O SER I3795 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N LEU I3800 " --> pdb=" O SER I3796 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N SER I3803 " --> pdb=" O LYS I3799 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LEU I3805 " --> pdb=" O GLY I3801 " (cutoff:3.500A) Processing helix chain 'I' and resid 3809 through 3824 Processing helix chain 'I' and resid 3826 through 3839 removed outlier: 6.949A pdb=" N GLN I3830 " --> pdb=" O VAL I3826 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N SER I3831 " --> pdb=" O GLY I3827 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N CYS I3839 " --> pdb=" O LEU I3835 " (cutoff:3.500A) Processing helix chain 'I' and resid 3843 through 3857 removed outlier: 3.631A pdb=" N ARG I3849 " --> pdb=" O ASN I3845 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLN I3850 " --> pdb=" O ALA I3846 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N LYS I3852 " --> pdb=" O GLU I3848 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N GLY I3855 " --> pdb=" O ASN I3851 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N GLY I3857 " --> pdb=" O ALA I3853 " (cutoff:3.500A) Processing helix chain 'I' and resid 3862 through 3869 removed outlier: 5.921A pdb=" N ILE I3866 " --> pdb=" O ASP I3862 " (cutoff:3.500A) removed outlier: 5.438A pdb=" N ASN I3867 " --> pdb=" O GLY I3863 " (cutoff:3.500A) removed outlier: 4.561A pdb=" N ARG I3868 " --> pdb=" O THR I3864 " (cutoff:3.500A) removed outlier: 5.418A pdb=" N GLN I3869 " --> pdb=" O VAL I3865 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 3862 through 3869' Processing helix chain 'I' and resid 3870 through 3875 removed outlier: 4.944A pdb=" N VAL I3874 " --> pdb=" O ASN I3870 " (cutoff:3.500A) removed outlier: 4.731A pdb=" N MET I3875 " --> pdb=" O GLY I3871 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 3870 through 3875' Processing helix chain 'I' and resid 3878 through 3893 removed outlier: 3.843A pdb=" N GLN I3882 " --> pdb=" O ASP I3878 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N ASP I3883 " --> pdb=" O GLU I3879 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N CYS I3892 " --> pdb=" O LEU I3888 " (cutoff:3.500A) Processing helix chain 'I' and resid 3896 through 3905 removed outlier: 5.708A pdb=" N GLN I3900 " --> pdb=" O ASN I3896 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N ASN I3901 " --> pdb=" O ASN I3897 " (cutoff:3.500A) 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: 3.680A pdb=" N CYS I3918 " --> pdb=" O ASN I3914 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N SER I3929 " --> pdb=" O ARG I3925 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N TRP I3935 " --> pdb=" O SER I3931 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N TYR I3936 " --> pdb=" O ASP I3932 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N TYR I3937 " --> pdb=" O PHE I3933 " (cutoff:3.500A) removed outlier: 4.573A pdb=" N GLY I3939 " --> pdb=" O TRP I3935 " (cutoff:3.500A) Processing helix chain 'I' and resid 3944 through 3970 removed outlier: 3.928A pdb=" N LYS I3953 " --> pdb=" O ARG I3949 " (cutoff:3.500A) removed outlier: 4.904A pdb=" N ALA I3954 " --> pdb=" O ASN I3950 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLN I3960 " --> pdb=" O SER I3956 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N TYR I3968 " --> pdb=" O SER I3964 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N ILE I3969 " --> pdb=" O LEU I3965 " (cutoff:3.500A) Processing helix chain 'I' and resid 3973 through 3984 removed outlier: 3.566A pdb=" N HIS I3982 " --> pdb=" O GLN I3978 " (cutoff:3.500A) removed outlier: 5.032A pdb=" N ARG I3984 " --> pdb=" O LEU I3980 " (cutoff:3.500A) Processing helix chain 'I' and resid 3985 through 4004 removed outlier: 3.788A pdb=" N VAL I3990 " --> pdb=" O TRP I3986 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N GLY I3991 " --> pdb=" O ASP I3987 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N PHE I3992 " --> pdb=" O ALA I3988 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N LEU I3993 " --> pdb=" O VAL I3989 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N HIS I3998 " --> pdb=" O HIS I3994 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N MET I4000 " --> pdb=" O PHE I3996 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N MET I4001 " --> pdb=" O ALA I3997 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N ALA I4004 " --> pdb=" O MET I4000 " (cutoff:3.500A) Processing helix chain 'I' and resid 4009 through 4032 removed outlier: 3.617A pdb=" N ASP I4018 " --> pdb=" O LYS I4014 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N MET I4026 " --> pdb=" O ASP I4022 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N LEU I4027 " --> pdb=" O MET I4023 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N LEU I4031 " --> pdb=" O LEU I4027 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N GLU I4032 " --> pdb=" O LEU I4028 " (cutoff:3.500A) Processing helix chain 'I' and resid 4038 through 4052 removed outlier: 6.100A pdb=" N ARG I4042 " --> pdb=" O GLY I4038 " (cutoff:3.500A) removed outlier: 4.264A pdb=" N GLN I4043 " --> pdb=" O MET I4039 " (cutoff:3.500A) Processing helix chain 'I' and resid 4053 through 4072 removed outlier: 3.961A pdb=" N PHE I4065 " --> pdb=" O PHE I4061 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N ASP I4070 " --> pdb=" O LEU I4066 " (cutoff:3.500A) Processing helix chain 'I' and resid 4074 through 4082 removed outlier: 4.541A pdb=" N TYR I4080 " --> pdb=" O ALA I4076 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N VAL I4081 " --> pdb=" O PHE I4077 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N THR I4082 " --> pdb=" O GLN I4078 " (cutoff:3.500A) Processing helix chain 'I' and resid 4089 through 4101 removed outlier: 4.070A pdb=" N PHE I4093 " --> pdb=" O SER I4089 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N MET I4097 " --> pdb=" O PHE I4093 " (cutoff:3.500A) removed outlier: 4.361A pdb=" N ASP I4098 " --> pdb=" O GLN I4094 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N GLN I4100 " --> pdb=" O ALA I4096 " (cutoff:3.500A) removed outlier: 5.004A pdb=" N LYS I4101 " --> pdb=" O MET I4097 " (cutoff:3.500A) Processing helix chain 'I' and resid 4104 through 4116 removed outlier: 4.833A pdb=" N GLU I4116 " --> pdb=" O LEU I4112 " (cutoff:3.500A) Processing helix chain 'I' and resid 4124 through 4137 removed outlier: 4.037A pdb=" N ASN I4130 " --> pdb=" O GLU I4126 " (cutoff:3.500A) removed outlier: 4.320A pdb=" N PHE I4132 " --> pdb=" O PHE I4128 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N GLN I4133 " --> pdb=" O ALA I4129 " (cutoff:3.500A) removed outlier: 4.939A 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 4154 removed outlier: 3.697A pdb=" N LEU I4146 " --> pdb=" O ASN I4142 " (cutoff:3.500A) Processing helix chain 'I' and resid 4157 through 4168 removed outlier: 3.764A pdb=" N PHE I4163 " --> pdb=" O ARG I4159 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N GLU I4165 " --> pdb=" O ARG I4161 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N GLU I4168 " --> pdb=" O LEU I4164 " (cutoff:3.500A) Processing helix chain 'I' and resid 4169 through 4175 Processing helix chain 'I' and resid 4198 through 4207 removed outlier: 3.572A pdb=" N TRP I4205 " --> pdb=" O ASN I4201 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N MET I4207 " --> pdb=" O ALA I4203 " (cutoff:3.500A) Processing helix chain 'I' and resid 4208 through 4224 removed outlier: 3.836A pdb=" N SER I4213 " --> pdb=" O GLN I4209 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N PHE I4219 " --> pdb=" O ARG I4215 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N ASP I4220 " --> pdb=" O GLN I4216 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N VAL I4222 " --> pdb=" O ILE I4218 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N ASN I4223 " --> pdb=" O PHE I4219 " (cutoff:3.500A) Processing helix chain 'I' and resid 4227 through 4252 removed outlier: 4.471A pdb=" N MET I4231 " --> pdb=" O GLU I4227 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N VAL I4235 " --> pdb=" O MET I4231 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N PHE I4243 " --> pdb=" O GLU I4239 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ALA I4249 " --> pdb=" O MET I4245 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N GLN I4250 " --> pdb=" O GLN I4246 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N ILE I4251 " --> pdb=" O ILE I4247 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N SER I4252 " --> pdb=" O ALA I4248 " (cutoff:3.500A) Processing helix chain 'I' and resid 4542 through 4559 removed outlier: 3.823A pdb=" N VAL I4546 " --> pdb=" O GLY I4542 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N TYR I4554 " --> pdb=" O LYS I4550 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N ASN I4558 " --> pdb=" O TYR I4554 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N PHE I4559 " --> pdb=" O LEU I4555 " (cutoff:3.500A) Processing helix chain 'I' and resid 4560 through 4580 removed outlier: 3.888A pdb=" N PHE I4571 " --> pdb=" O LEU I4567 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N ALA I4572 " --> pdb=" O PHE I4568 " (cutoff:3.500A) removed outlier: 4.130A pdb=" N LEU I4577 " --> pdb=" O ILE I4573 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N LEU I4578 " --> pdb=" O ASN I4574 " (cutoff:3.500A) removed outlier: 5.071A pdb=" N PHE I4579 " --> pdb=" O PHE I4575 " (cutoff:3.500A) removed outlier: 5.164A pdb=" N TYR I4580 " --> pdb=" O ILE I4576 " (cutoff:3.500A) Processing helix chain 'I' and resid 4640 through 4683 removed outlier: 4.718A pdb=" N TRP I4644 " --> pdb=" O GLU I4640 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N LEU I4648 " --> pdb=" O TRP I4644 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N CYS I4657 " --> pdb=" O VAL I4653 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE I4659 " --> pdb=" O PHE I4655 " (cutoff:3.500A) removed outlier: 4.628A pdb=" N VAL I4666 " --> pdb=" O ASN I4662 " (cutoff:3.500A) Proline residue: I4667 - end of helix removed outlier: 5.429A pdb=" N ILE I4670 " --> pdb=" O VAL I4666 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N GLU I4676 " --> pdb=" O LYS I4672 " (cutoff:3.500A) Processing helix chain 'I' and resid 4696 through 4707 removed outlier: 3.735A pdb=" N ASP I4702 " --> pdb=" O LYS I4698 " (cutoff:3.500A) removed outlier: 4.456A pdb=" N ARG I4703 " --> pdb=" O GLY I4699 " (cutoff:3.500A) removed outlier: 5.060A pdb=" N LEU I4704 " --> pdb=" O GLN I4700 " (cutoff:3.500A) removed outlier: 4.644A pdb=" N VAL I4705 " --> pdb=" O TRP I4701 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N LEU I4706 " --> pdb=" O ASP I4702 " (cutoff:3.500A) removed outlier: 4.890A pdb=" N ASN I4707 " --> pdb=" O ARG I4703 " (cutoff:3.500A) Processing helix chain 'I' and resid 4719 through 4732 removed outlier: 3.619A pdb=" N LYS I4723 " --> pdb=" O PHE I4719 " (cutoff:3.500A) removed outlier: 4.788A pdb=" N ASP I4730 " --> pdb=" O ASP I4726 " (cutoff:3.500A) removed outlier: 4.988A pdb=" N ILE I4731 " --> pdb=" O LYS I4727 " (cutoff:3.500A) Processing helix chain 'I' and resid 4733 through 4742 removed outlier: 5.014A pdb=" N GLY I4742 " --> pdb=" O ALA I4738 " (cutoff:3.500A) Processing helix chain 'I' and resid 4746 through 4754 removed outlier: 5.868A pdb=" N THR I4751 " --> pdb=" O SER I4747 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ALA I4752 " --> pdb=" O LEU I4748 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N ASN I4754 " --> pdb=" O ILE I4750 " (cutoff:3.500A) Processing helix chain 'I' and resid 4772 through 4786 Processing helix chain 'I' and resid 4787 through 4805 removed outlier: 3.532A pdb=" N MET I4798 " --> pdb=" O TRP I4794 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N SER I4799 " --> pdb=" O TYR I4795 " (cutoff:3.500A) removed outlier: 4.323A pdb=" N TYR I4804 " --> pdb=" O LEU I4800 " (cutoff:3.500A) removed outlier: 5.220A pdb=" N ASN I4805 " --> pdb=" O LEU I4801 " (cutoff:3.500A) Processing helix chain 'I' and resid 4807 through 4820 removed outlier: 3.869A pdb=" N ALA I4811 " --> pdb=" O PHE I4807 " (cutoff:3.500A) removed outlier: 4.883A pdb=" N HIS I4812 " --> pdb=" O PHE I4808 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU I4813 " --> pdb=" O PHE I4809 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ASP I4815 " --> pdb=" O ALA I4811 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N ILE I4816 " --> pdb=" O HIS I4812 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N ALA I4817 " --> pdb=" O LEU I4813 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N MET I4818 " --> pdb=" O LEU I4814 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N GLY I4819 " --> pdb=" O ASP I4815 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N VAL I4820 " --> pdb=" O ILE I4816 " (cutoff:3.500A) Processing helix chain 'I' and resid 4821 through 4832 removed outlier: 3.535A pdb=" N SER I4829 " --> pdb=" O THR I4825 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N VAL I4830 " --> pdb=" O ILE I4826 " (cutoff:3.500A) Processing helix chain 'I' and resid 4833 through 4858 removed outlier: 4.284A pdb=" N MET I4839 " --> pdb=" O LYS I4835 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N THR I4840 " --> pdb=" O GLN I4836 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N VAL I4853 " --> pdb=" O TYR I4849 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N VAL I4854 " --> pdb=" O LEU I4850 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N ALA I4855 " --> pdb=" O TYR I4851 " (cutoff:3.500A) Processing helix chain 'I' and resid 4874 through 4879 removed outlier: 4.866A pdb=" N ASP I4878 " --> pdb=" O MET I4874 " (cutoff:3.500A) removed outlier: 5.390A pdb=" N MET I4879 " --> pdb=" O LYS I4875 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 4874 through 4879' Processing helix chain 'I' and resid 4880 through 4889 removed outlier: 3.729A pdb=" N MET I4887 " --> pdb=" O TYR I4883 " (cutoff:3.500A) Processing helix chain 'I' and resid 4897 through 4902 removed outlier: 4.296A pdb=" N ILE I4901 " --> pdb=" O ILE I4897 " (cutoff:3.500A) removed outlier: 7.174A pdb=" N GLU I4902 " --> pdb=" O GLY I4898 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 4897 through 4902' Processing helix chain 'I' and resid 4909 through 4924 removed outlier: 3.514A pdb=" N ILE I4918 " --> pdb=" O VAL I4914 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N VAL I4924 " --> pdb=" O PHE I4920 " (cutoff:3.500A) Processing helix chain 'I' and resid 4928 through 4953 removed outlier: 4.095A pdb=" N ILE I4936 " --> pdb=" O ILE I4932 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ILE I4937 " --> pdb=" O GLN I4933 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N VAL I4950 " --> pdb=" O GLN I4946 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N LYS I4951 " --> pdb=" O GLN I4947 " (cutoff:3.500A) Processing helix chain 'I' and resid 4964 through 4972 removed outlier: 3.709A pdb=" N PHE I4968 " --> pdb=" O GLY I4964 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N THR I4970 " --> pdb=" O ASP I4966 " (cutoff:3.500A) removed outlier: 4.734A pdb=" N THR I4971 " --> pdb=" O TYR I4967 " (cutoff:3.500A) Proline residue: I4972 - end of helix Processing helix chain 'I' and resid 4973 through 4981 Processing helix chain 'I' and resid 4984 through 4999 removed outlier: 6.720A pdb=" N TYR I4988 " --> pdb=" O ASN I4984 " (cutoff:3.500A) removed outlier: 5.448A pdb=" N MET I4989 " --> pdb=" O LEU I4985 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N PHE I4990 " --> pdb=" O ALA I4986 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ASN I4997 " --> pdb=" O MET I4993 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N LYS I4998 " --> pdb=" O TYR I4994 " (cutoff:3.500A) removed outlier: 5.855A pdb=" N ASP I4999 " --> pdb=" O LEU I4995 " (cutoff:3.500A) Processing helix chain 'I' and resid 5004 through 5017 Processing helix chain 'I' and resid 5027 through 5033 removed outlier: 5.520A pdb=" N GLN I5031 " --> pdb=" O CYS I5027 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N TYR I5032 " --> pdb=" O PHE I5028 " (cutoff:3.500A) Processing helix chain 'I' and resid 54 through 59 Proline residue: I 59 - end of helix No H-bonds generated for 'chain 'I' and resid 54 through 59' Processing helix chain 'G' and resid 61 through 66 removed outlier: 4.241A pdb=" N CYS G 65 " --> pdb=" O ASP G 61 " (cutoff:3.500A) removed outlier: 4.256A 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 removed outlier: 3.641A pdb=" N ALA G 83 " --> pdb=" O GLN G 79 " (cutoff:3.500A) removed outlier: 4.302A pdb=" N ASN G 84 " --> pdb=" O GLU G 80 " (cutoff:3.500A) Processing helix chain 'G' and resid 249 through 256 removed outlier: 4.117A pdb=" N CYS G 253 " --> pdb=" O GLY G 249 " (cutoff:3.500A) removed outlier: 6.363A pdb=" N THR G 254 " --> pdb=" O GLY G 250 " (cutoff:3.500A) removed outlier: 4.782A pdb=" N HIS G 255 " --> pdb=" O ALA G 251 " (cutoff:3.500A) removed outlier: 5.239A pdb=" N ALA G 256 " --> pdb=" O VAL G 252 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 249 through 256' Processing helix chain 'G' and resid 308 through 313 removed outlier: 6.549A pdb=" N THR G 312 " --> pdb=" O HIS G 308 " (cutoff:3.500A) removed outlier: 4.809A pdb=" N SER G 313 " --> pdb=" O THR G 309 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 308 through 313' Processing helix chain 'G' and resid 364 through 371 removed outlier: 3.513A pdb=" N LEU G 369 " --> pdb=" O LYS G 365 " (cutoff:3.500A) Processing helix chain 'G' and resid 395 through 422 removed outlier: 4.150A pdb=" N GLN G 399 " --> pdb=" O GLN G 395 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ARG G 402 " --> pdb=" O SER G 398 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N ILE G 404 " --> pdb=" O ALA G 400 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N HIS G 405 " --> pdb=" O ALA G 401 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N GLN G 413 " --> pdb=" O GLY G 409 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N LYS G 416 " --> pdb=" O ASN G 412 " (cutoff:3.500A) removed outlier: 4.830A pdb=" N GLY G 417 " --> pdb=" O GLN G 413 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N LEU G 418 " --> pdb=" O PHE G 414 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ASP G 419 " --> pdb=" O ILE G 415 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N SER G 420 " --> pdb=" O LYS G 416 " (cutoff:3.500A) removed outlier: 4.218A pdb=" N PHE G 421 " --> pdb=" O GLY G 417 " (cutoff:3.500A) Processing helix chain 'G' and resid 437 through 453 removed outlier: 4.789A pdb=" N VAL G 441 " --> pdb=" O PRO G 437 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N GLY G 450 " --> pdb=" O GLN G 446 " (cutoff:3.500A) Processing helix chain 'G' and resid 460 through 482 removed outlier: 3.735A pdb=" N ARG G 469 " --> pdb=" O GLN G 465 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N ARG G 474 " --> pdb=" O SER G 470 " (cutoff:3.500A) removed outlier: 4.535A pdb=" N PHE G 478 " --> pdb=" O ARG G 474 " (cutoff:3.500A) removed outlier: 4.442A pdb=" N GLN G 479 " --> pdb=" O GLN G 475 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLU G 480 " --> pdb=" O SER G 476 " (cutoff:3.500A) removed outlier: 4.853A pdb=" N GLU G 481 " --> pdb=" O LEU G 477 " (cutoff:3.500A) removed outlier: 4.761A pdb=" N GLY G 482 " --> pdb=" O PHE G 478 " (cutoff:3.500A) Processing helix chain 'G' and resid 483 through 496 removed outlier: 4.399A pdb=" N VAL G 487 " --> pdb=" O MET G 483 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N CYS G 490 " --> pdb=" O LEU G 486 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N VAL G 496 " --> pdb=" O ASP G 492 " (cutoff:3.500A) Processing helix chain 'G' and resid 499 through 506 removed outlier: 6.133A pdb=" N PHE G 503 " --> pdb=" O THR G 499 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N ALA G 504 " --> pdb=" O ALA G 500 " (cutoff:3.500A) removed outlier: 4.273A pdb=" N GLU G 505 " --> pdb=" O ALA G 501 " (cutoff:3.500A) removed outlier: 4.814A pdb=" N TYR G 506 " --> pdb=" O HIS G 502 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 499 through 506' Processing helix chain 'G' and resid 508 through 531 removed outlier: 4.159A pdb=" N ALA G 512 " --> pdb=" O GLY G 508 " (cutoff:3.500A) removed outlier: 6.470A pdb=" N GLU G 513 " --> pdb=" O GLU G 509 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N SER G 514 " --> pdb=" O GLU G 510 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N TRP G 515 " --> pdb=" O ALA G 511 " (cutoff:3.500A) removed outlier: 4.727A pdb=" N LYS G 516 " --> pdb=" O ALA G 512 " (cutoff:3.500A) removed outlier: 5.393A pdb=" N GLU G 517 " --> pdb=" O GLU G 513 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N ILE G 530 " --> pdb=" O LEU G 526 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N ARG G 531 " --> pdb=" O ALA G 527 " (cutoff:3.500A) Processing helix chain 'G' and resid 533 through 541 removed outlier: 4.458A pdb=" N CYS G 537 " --> pdb=" O ASN G 533 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N LEU G 539 " --> pdb=" O ALA G 535 " (cutoff:3.500A) removed outlier: 4.539A pdb=" N PHE G 540 " --> pdb=" O ASN G 536 " (cutoff:3.500A) removed outlier: 4.637A pdb=" N SER G 541 " --> pdb=" O CYS G 537 " (cutoff:3.500A) Processing helix chain 'G' and resid 543 through 551 removed outlier: 3.660A pdb=" N VAL G 548 " --> pdb=" O LEU G 544 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N SER G 549 " --> pdb=" O ASP G 545 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N LYS G 550 " --> pdb=" O TRP G 546 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N LEU G 551 " --> pdb=" O VAL G 547 " (cutoff:3.500A) Processing helix chain 'G' and resid 555 through 571 removed outlier: 4.484A pdb=" N GLY G 559 " --> pdb=" O GLU G 555 " (cutoff:3.500A) removed outlier: 5.140A pdb=" N LEU G 561 " --> pdb=" O SER G 557 " (cutoff:3.500A) removed outlier: 4.880A pdb=" N GLU G 562 " --> pdb=" O SER G 558 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N LEU G 564 " --> pdb=" O ILE G 560 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N TYR G 565 " --> pdb=" O LEU G 561 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N ILE G 569 " --> pdb=" O TYR G 565 " (cutoff:3.500A) removed outlier: 4.689A pdb=" N GLU G 570 " --> pdb=" O CYS G 566 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N SER G 571 " --> pdb=" O VAL G 567 " (cutoff:3.500A) Processing helix chain 'G' and resid 572 through 578 removed outlier: 3.568A pdb=" N ILE G 577 " --> pdb=" O GLU G 573 " (cutoff:3.500A) removed outlier: 4.278A pdb=" N ILE G 578 " --> pdb=" O VAL G 574 " (cutoff:3.500A) Processing helix chain 'G' and resid 579 through 594 removed outlier: 6.800A pdb=" N ILE G 583 " --> pdb=" O GLN G 579 " (cutoff:3.500A) Processing helix chain 'G' and resid 596 through 609 removed outlier: 4.144A pdb=" N LEU G 600 " --> pdb=" O ASN G 596 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N LEU G 603 " --> pdb=" O VAL G 599 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N CYS G 607 " --> pdb=" O LEU G 603 " (cutoff:3.500A) removed outlier: 4.402A pdb=" N VAL G 608 " --> pdb=" O CYS G 604 " (cutoff:3.500A) removed outlier: 5.046A pdb=" N CYS G 609 " --> pdb=" O SER G 605 " (cutoff:3.500A) Processing helix chain 'G' and resid 614 through 626 removed outlier: 4.152A pdb=" N GLN G 618 " --> pdb=" O VAL G 614 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ASP G 619 " --> pdb=" O ARG G 615 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU G 620 " --> pdb=" O SER G 616 " (cutoff:3.500A) removed outlier: 5.020A pdb=" N LEU G 626 " --> pdb=" O THR G 622 " (cutoff:3.500A) Processing helix chain 'G' and resid 865 through 890 removed outlier: 3.777A pdb=" N ILE G 870 " --> pdb=" O HIS G 866 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N GLU G 872 " --> pdb=" O GLU G 868 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N LYS G 873 " --> pdb=" O ARG G 869 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N HIS G 879 " --> pdb=" O ALA G 875 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N ARG G 886 " --> pdb=" O TRP G 882 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ILE G 887 " --> pdb=" O ALA G 883 " (cutoff:3.500A) Processing helix chain 'G' and resid 914 through 936 removed outlier: 4.172A pdb=" N ALA G 934 " --> pdb=" O LYS G 930 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N LEU G 935 " --> pdb=" O THR G 931 " (cutoff:3.500A) removed outlier: 5.331A pdb=" N GLY G 936 " --> pdb=" O LEU G 932 " (cutoff:3.500A) Processing helix chain 'G' and resid 944 through 950 removed outlier: 4.890A pdb=" N ASP G 948 " --> pdb=" O GLU G 944 " (cutoff:3.500A) Processing helix chain 'G' and resid 956 through 961 removed outlier: 3.779A pdb=" N MET G 960 " --> pdb=" O PRO G 956 " (cutoff:3.500A) removed outlier: 5.265A pdb=" N MET G 961 " --> pdb=" O LYS G 957 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 956 through 961' Processing helix chain 'G' and resid 979 through 1001 removed outlier: 5.130A pdb=" N THR G 983 " --> pdb=" O PRO G 979 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LEU G 984 " --> pdb=" O ALA G 980 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ASP G 986 " --> pdb=" O THR G 982 " (cutoff:3.500A) Processing helix chain 'G' and resid 1028 through 1050 removed outlier: 3.538A pdb=" N LEU G1039 " --> pdb=" O ASN G1035 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N GLN G1041 " --> pdb=" O ASP G1037 " (cutoff:3.500A) removed outlier: 4.899A pdb=" N ALA G1042 " --> pdb=" O SER G1038 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N VAL G1043 " --> pdb=" O LEU G1039 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N ARG G1044 " --> pdb=" O CYS G1040 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N THR G1045 " --> pdb=" O GLN G1041 " (cutoff:3.500A) Processing helix chain 'G' and resid 1574 through 1580 removed outlier: 4.454A pdb=" N ALA G1578 " --> pdb=" O PRO G1574 " (cutoff:3.500A) removed outlier: 4.404A pdb=" N MET G1579 " --> pdb=" O LEU G1575 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N PHE G1580 " --> pdb=" O SER G1576 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 1574 through 1580' Processing helix chain 'G' and resid 1651 through 1657 removed outlier: 4.778A pdb=" N GLU G1655 " --> pdb=" O LEU G1651 " (cutoff:3.500A) Processing helix chain 'G' and resid 1658 through 1675 removed outlier: 3.884A pdb=" N TYR G1670 " --> pdb=" O THR G1666 " (cutoff:3.500A) removed outlier: 4.554A pdb=" N ARG G1671 " --> pdb=" O LEU G1667 " (cutoff:3.500A) Processing helix chain 'G' and resid 1678 through 1690 removed outlier: 3.819A pdb=" N ALA G1684 " --> pdb=" O ARG G1680 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N CYS G1686 " --> pdb=" O ALA G1682 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N SER G1687 " --> pdb=" O HIS G1683 " (cutoff:3.500A) removed outlier: 4.582A pdb=" N HIS G1688 " --> pdb=" O ALA G1684 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N VAL G1689 " --> pdb=" O LEU G1685 " (cutoff:3.500A) Processing helix chain 'G' and resid 1691 through 1701 removed outlier: 4.113A pdb=" N LEU G1695 " --> pdb=" O GLN G1691 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N ALA G1697 " --> pdb=" O GLN G1693 " (cutoff:3.500A) removed outlier: 4.555A pdb=" N LEU G1698 " --> pdb=" O LEU G1694 " (cutoff:3.500A) removed outlier: 4.197A pdb=" N GLU G1699 " --> pdb=" O LEU G1695 " (cutoff:3.500A) removed outlier: 5.639A pdb=" N ALA G1701 " --> pdb=" O ALA G1697 " (cutoff:3.500A) Processing helix chain 'G' and resid 1707 through 1724 removed outlier: 4.013A pdb=" N TYR G1711 " --> pdb=" O LEU G1707 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N TYR G1712 " --> pdb=" O ARG G1708 " (cutoff:3.500A) removed outlier: 4.690A pdb=" N ASP G1713 " --> pdb=" O ALA G1709 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N LEU G1714 " --> pdb=" O GLY G1710 " (cutoff:3.500A) removed outlier: 4.495A pdb=" N ILE G1716 " --> pdb=" O TYR G1712 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLU G1721 " --> pdb=" O SER G1717 " (cutoff:3.500A) removed outlier: 6.186A pdb=" N SER G1722 " --> pdb=" O ILE G1718 " (cutoff:3.500A) removed outlier: 5.045A pdb=" N ALA G1723 " --> pdb=" O HIS G1719 " (cutoff:3.500A) Processing helix chain 'G' and resid 1725 through 1732 removed outlier: 3.958A pdb=" N MET G1730 " --> pdb=" O SER G1726 " (cutoff:3.500A) removed outlier: 4.714A pdb=" N SER G1732 " --> pdb=" O ARG G1728 " (cutoff:3.500A) Processing helix chain 'G' and resid 1739 through 1745 removed outlier: 4.006A pdb=" N ILE G1745 " --> pdb=" O GLU G1741 " (cutoff:3.500A) Processing helix chain 'G' and resid 1754 through 1759 removed outlier: 3.858A pdb=" N ARG G1759 " --> pdb=" O GLY G1755 " (cutoff:3.500A) Processing helix chain 'G' and resid 1803 through 1825 removed outlier: 3.520A pdb=" N LEU G1807 " --> pdb=" O PRO G1803 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N MET G1814 " --> pdb=" O LYS G1810 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N LEU G1815 " --> pdb=" O ALA G1811 " (cutoff:3.500A) removed outlier: 4.504A pdb=" N GLN G1824 " --> pdb=" O ARG G1820 " (cutoff:3.500A) removed outlier: 4.997A 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 removed outlier: 4.560A pdb=" N LYS G1843 " --> pdb=" O VAL G1839 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N GLY G1852 " --> pdb=" O LEU G1848 " (cutoff:3.500A) Processing helix chain 'G' and resid 1855 through 1866 removed outlier: 3.628A pdb=" N VAL G1859 " --> pdb=" O GLY G1855 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LYS G1864 " --> pdb=" O LYS G1860 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N MET G1865 " --> pdb=" O GLN G1861 " (cutoff:3.500A) removed outlier: 4.849A pdb=" N ILE G1866 " --> pdb=" O ILE G1862 " (cutoff:3.500A) Processing helix chain 'G' and resid 1933 through 1983 removed outlier: 4.170A pdb=" N LEU G1937 " --> pdb=" O GLU G1933 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N GLN G1938 " --> pdb=" O SER G1934 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N TYR G1945 " --> pdb=" O ASN G1941 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N PHE G1946 " --> pdb=" O LEU G1942 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N GLU G1963 " --> pdb=" O ALA G1959 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N ARG G1964 " --> pdb=" O ALA G1960 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LYS G1968 " --> pdb=" O ARG G1964 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ALA G1971 " --> pdb=" O ASP G1967 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N ASN G1972 " --> pdb=" O LYS G1968 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ALA G1978 " --> pdb=" O ARG G1974 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N LEU G1980 " --> pdb=" O ARG G1976 " (cutoff:3.500A) removed outlier: 4.174A pdb=" N ALA G1983 " --> pdb=" O LEU G1979 " (cutoff:3.500A) Processing helix chain 'G' and resid 1987 through 2000 removed outlier: 3.537A pdb=" N ALA G1992 " --> pdb=" O ALA G1988 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N THR G1995 " --> pdb=" O THR G1991 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ARG G1996 " --> pdb=" O ALA G1992 " (cutoff:3.500A) removed outlier: 4.721A pdb=" N GLU G1997 " --> pdb=" O ARG G1993 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N PHE G1998 " --> pdb=" O ARG G1994 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N SER G2000 " --> pdb=" O ARG G1996 " (cutoff:3.500A) Processing helix chain 'G' and resid 2001 through 2015 removed outlier: 3.669A pdb=" N ILE G2006 " --> pdb=" O PRO G2002 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N ASN G2007 " --> pdb=" O GLN G2003 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N HIS G2011 " --> pdb=" O ASN G2007 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N PHE G2012 " --> pdb=" O MET G2008 " (cutoff:3.500A) removed outlier: 4.274A pdb=" N LYS G2013 " --> pdb=" O LEU G2009 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ASP G2014 " --> pdb=" O LEU G2010 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N GLU G2015 " --> pdb=" O HIS G2011 " (cutoff:3.500A) Processing helix chain 'G' and resid 2024 through 2043 removed outlier: 3.974A pdb=" N ARG G2028 " --> pdb=" O PRO G2024 " (cutoff:3.500A) removed outlier: 4.376A pdb=" N GLN G2029 " --> pdb=" O GLU G2025 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N ASP G2030 " --> pdb=" O ASP G2026 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N LEU G2031 " --> pdb=" O ILE G2027 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N GLN G2032 " --> pdb=" O ARG G2028 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N LEU G2039 " --> pdb=" O HIS G2035 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N GLY G2043 " --> pdb=" O LEU G2039 " (cutoff:3.500A) Processing helix chain 'G' and resid 2093 through 2109 removed outlier: 3.657A pdb=" N HIS G2100 " --> pdb=" O GLU G2096 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N VAL G2103 " --> pdb=" O SER G2099 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N ASP G2109 " --> pdb=" O TRP G2105 " (cutoff:3.500A) Processing helix chain 'G' and resid 2113 through 2130 removed outlier: 3.839A pdb=" N VAL G2117 " --> pdb=" O SER G2113 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N LEU G2123 " --> pdb=" O ALA G2119 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N ARG G2126 " --> pdb=" O SER G2122 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N TYR G2128 " --> pdb=" O LEU G2124 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N GLY G2130 " --> pdb=" O ARG G2126 " (cutoff:3.500A) Processing helix chain 'G' and resid 2131 through 2142 removed outlier: 3.650A pdb=" N ALA G2137 " --> pdb=" O GLU G2133 " (cutoff:3.500A) Proline residue: G2139 - end of helix removed outlier: 5.681A pdb=" N TYR G2142 " --> pdb=" O LEU G2138 " (cutoff:3.500A) Processing helix chain 'G' and resid 2148 through 2169 removed outlier: 3.713A pdb=" N GLY G2160 " --> pdb=" O LEU G2156 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N GLN G2161 " --> pdb=" O GLU G2157 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ILE G2162 " --> pdb=" O CYS G2158 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N ILE G2167 " --> pdb=" O ARG G2163 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N VAL G2168 " --> pdb=" O SER G2164 " (cutoff:3.500A) removed outlier: 5.724A pdb=" N GLN G2169 " --> pdb=" O LEU G2165 " (cutoff:3.500A) Processing helix chain 'G' and resid 2171 through 2189 removed outlier: 3.542A pdb=" N MET G2178 " --> pdb=" O GLU G2174 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N ASN G2187 " --> pdb=" O GLY G2183 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ASN G2188 " --> pdb=" O ASN G2184 " (cutoff:3.500A) removed outlier: 5.310A 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 removed outlier: 3.802A pdb=" N ALA G2200 " --> pdb=" O ASN G2196 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N GLY G2202 " --> pdb=" O MET G2198 " (cutoff:3.500A) Processing helix chain 'G' and resid 2203 through 2216 removed outlier: 3.903A pdb=" N ASN G2213 " --> pdb=" O GLU G2209 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N VAL G2214 " --> pdb=" O VAL G2210 " (cutoff:3.500A) Processing helix chain 'G' and resid 2225 through 2243 removed outlier: 4.031A pdb=" N VAL G2229 " --> pdb=" O PHE G2225 " (cutoff:3.500A) removed outlier: 6.063A pdb=" N THR G2230 " --> pdb=" O PRO G2226 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N SER G2231 " --> pdb=" O LYS G2227 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N TYR G2238 " --> pdb=" O ARG G2234 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N PHE G2239 " --> pdb=" O PHE G2235 " (cutoff:3.500A) removed outlier: 5.147A pdb=" N SER G2243 " --> pdb=" O PHE G2239 " (cutoff:3.500A) Processing helix chain 'G' and resid 2244 through 2255 removed outlier: 4.924A pdb=" N ARG G2248 " --> pdb=" O ARG G2244 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N HIS G2253 " --> pdb=" O SER G2249 " (cutoff:3.500A) removed outlier: 5.254A pdb=" N SER G2255 " --> pdb=" O PHE G2251 " (cutoff:3.500A) Processing helix chain 'G' and resid 2256 through 2265 removed outlier: 3.739A pdb=" N ASN G2260 " --> pdb=" O TYR G2256 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N ILE G2263 " --> pdb=" O GLU G2259 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N GLY G2264 " --> pdb=" O ASN G2260 " (cutoff:3.500A) removed outlier: 5.085A pdb=" N LEU G2265 " --> pdb=" O SER G2261 " (cutoff:3.500A) Processing helix chain 'G' and resid 2271 through 2282 removed outlier: 3.831A pdb=" N VAL G2280 " --> pdb=" O ALA G2276 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N ILE G2281 " --> pdb=" O ALA G2277 " (cutoff:3.500A) removed outlier: 4.867A pdb=" N ASP G2282 " --> pdb=" O ALA G2278 " (cutoff:3.500A) Processing helix chain 'G' and resid 2283 through 2290 removed outlier: 6.190A pdb=" N ALA G2287 " --> pdb=" O ASN G2283 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N LEU G2288 " --> pdb=" O ASN G2284 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ALA G2289 " --> pdb=" O GLU G2285 " (cutoff:3.500A) Processing helix chain 'G' and resid 2291 through 2308 removed outlier: 5.675A pdb=" N LEU G2295 " --> pdb=" O GLN G2291 " (cutoff:3.500A) removed outlier: 4.619A pdb=" N GLU G2296 " --> pdb=" O GLU G2292 " (cutoff:3.500A) removed outlier: 4.698A pdb=" N LYS G2297 " --> pdb=" O GLN G2293 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N VAL G2299 " --> pdb=" O LEU G2295 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N SER G2300 " --> pdb=" O GLU G2296 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N LEU G2307 " --> pdb=" O ALA G2303 " (cutoff:3.500A) Processing helix chain 'G' and resid 2310 through 2317 removed outlier: 4.452A pdb=" N ALA G2315 " --> pdb=" O PRO G2311 " (cutoff:3.500A) removed outlier: 4.689A pdb=" N LYS G2316 " --> pdb=" O MET G2312 " (cutoff:3.500A) removed outlier: 4.139A pdb=" N GLY G2317 " --> pdb=" O LEU G2313 " (cutoff:3.500A) Processing helix chain 'G' and resid 2324 through 2340 removed outlier: 4.381A pdb=" N GLU G2329 " --> pdb=" O PRO G2325 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N LEU G2332 " --> pdb=" O GLY G2328 " (cutoff:3.500A) removed outlier: 4.950A pdb=" N ASP G2333 " --> pdb=" O GLU G2329 " (cutoff:3.500A) removed outlier: 5.467A pdb=" N PHE G2334 " --> pdb=" O ARG G2330 " (cutoff:3.500A) removed outlier: 6.260A pdb=" N LEU G2335 " --> pdb=" O TYR G2331 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ALA G2338 " --> pdb=" O PHE G2334 " (cutoff:3.500A) removed outlier: 4.405A pdb=" N VAL G2339 " --> pdb=" O LEU G2335 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N PHE G2340 " --> pdb=" O ARG G2336 " (cutoff:3.500A) Processing helix chain 'G' and resid 2346 through 2361 removed outlier: 3.650A pdb=" N ALA G2350 " --> pdb=" O VAL G2346 " (cutoff:3.500A) removed outlier: 4.674A pdb=" N VAL G2352 " --> pdb=" O GLU G2348 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N VAL G2353 " --> pdb=" O ASN G2349 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N LEU G2356 " --> pdb=" O VAL G2352 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N ARG G2359 " --> pdb=" O ARG G2355 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N LYS G2360 " --> pdb=" O LEU G2356 " (cutoff:3.500A) Proline residue: G2361 - end of helix Processing helix chain 'G' and resid 2365 through 2370 removed outlier: 3.845A pdb=" N GLY G2370 " --> pdb=" O PRO G2366 " (cutoff:3.500A) Processing helix chain 'G' and resid 2375 through 2390 removed outlier: 3.718A pdb=" N ARG G2385 " --> pdb=" O GLU G2381 " (cutoff:3.500A) Proline residue: G2390 - end of helix Processing helix chain 'G' and resid 2417 through 2437 removed outlier: 4.541A pdb=" N ALA G2421 " --> pdb=" O HIS G2417 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N MET G2423 " --> pdb=" O GLY G2419 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG G2435 " --> pdb=" O ASP G2431 " (cutoff:3.500A) Processing helix chain 'G' and resid 2440 through 2447 removed outlier: 4.396A pdb=" N ALA G2445 " --> pdb=" O HIS G2441 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N GLY G2446 " --> pdb=" O LEU G2442 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N LYS G2447 " --> pdb=" O ILE G2443 " (cutoff:3.500A) Processing helix chain 'G' and resid 2448 through 2462 removed outlier: 3.898A pdb=" N ARG G2452 " --> pdb=" O GLY G2448 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N ILE G2453 " --> pdb=" O GLU G2449 " (cutoff:3.500A) Proline residue: G2462 - end of helix Processing helix chain 'G' and resid 2463 through 2473 removed outlier: 6.581A pdb=" N VAL G2467 " --> pdb=" O LEU G2463 " (cutoff:3.500A) removed outlier: 5.172A pdb=" N GLY G2468 " --> pdb=" O ASP G2464 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N ILE G2469 " --> pdb=" O ASP G2465 " (cutoff:3.500A) Proline residue: G2473 - end of helix Processing helix chain 'G' and resid 2741 through 2746 removed outlier: 4.799A pdb=" N VAL G2745 " --> pdb=" O GLU G2741 " (cutoff:3.500A) removed outlier: 5.584A 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 2748 through 2774 removed outlier: 4.436A pdb=" N SER G2753 " --> pdb=" O GLU G2749 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N PHE G2754 " --> pdb=" O LYS G2750 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N PHE G2768 " --> pdb=" O GLU G2764 " (cutoff:3.500A) Processing helix chain 'G' and resid 2798 through 2807 removed outlier: 4.357A pdb=" N GLU G2803 " --> pdb=" O GLU G2799 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N ILE G2804 " --> pdb=" O LYS G2800 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N TYR G2805 " --> pdb=" O ASP G2801 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ARG G2806 " --> pdb=" O LYS G2802 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N TRP G2807 " --> pdb=" O GLU G2803 " (cutoff:3.500A) Processing helix chain 'G' and resid 2808 through 2820 removed outlier: 5.338A pdb=" N SER G2812 " --> pdb=" O PRO G2808 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N ALA G2815 " --> pdb=" O GLU G2811 " (cutoff:3.500A) Processing helix chain 'G' and resid 2868 through 2898 removed outlier: 4.195A pdb=" N MET G2874 " --> pdb=" O GLU G2870 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ALA G2875 " --> pdb=" O LEU G2871 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N TRP G2886 " --> pdb=" O TYR G2882 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N LEU G2894 " --> pdb=" O LYS G2890 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ALA G2896 " --> pdb=" O GLN G2892 " (cutoff:3.500A) removed outlier: 4.144A pdb=" N LYS G2897 " --> pdb=" O GLU G2893 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N GLY G2898 " --> pdb=" O LEU G2894 " (cutoff:3.500A) Processing helix chain 'G' and resid 2912 through 2934 removed outlier: 3.702A pdb=" N LYS G2916 " --> pdb=" O THR G2912 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N ASP G2919 " --> pdb=" O GLU G2915 " (cutoff:3.500A) removed outlier: 5.255A pdb=" N ARG G2920 " --> pdb=" O LYS G2916 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N GLU G2921 " --> pdb=" O ALA G2917 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N MET G2932 " --> pdb=" O LYS G2928 " (cutoff:3.500A) removed outlier: 4.919A pdb=" N ASN G2933 " --> pdb=" O PHE G2929 " (cutoff:3.500A) removed outlier: 4.219A pdb=" N GLY G2934 " --> pdb=" O LEU G2930 " (cutoff:3.500A) Processing helix chain 'G' and resid 3645 through 3657 removed outlier: 3.631A pdb=" N GLU G3655 " --> pdb=" O ASN G3651 " (cutoff:3.500A) Processing helix chain 'G' and resid 3667 through 3683 removed outlier: 4.031A pdb=" N ASP G3671 " --> pdb=" O HIS G3667 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N ARG G3672 " --> pdb=" O SER G3668 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N MET G3673 " --> pdb=" O PHE G3669 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N ILE G3674 " --> pdb=" O GLU G3670 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N ASP G3675 " --> pdb=" O ASP G3671 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N ASP G3676 " --> pdb=" O ARG G3672 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N LEU G3677 " --> pdb=" O MET G3673 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N SER G3678 " --> pdb=" O ILE G3674 " (cutoff:3.500A) removed outlier: 5.344A pdb=" N GLY G3681 " --> pdb=" O LEU G3677 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N GLU G3682 " --> pdb=" O SER G3678 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N GLN G3683 " --> pdb=" O LYS G3679 " (cutoff:3.500A) Processing helix chain 'G' and resid 3696 through 3712 removed outlier: 3.528A pdb=" N HIS G3704 " --> pdb=" O GLN G3700 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LEU G3710 " --> pdb=" O SER G3706 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N THR G3711 " --> pdb=" O ARG G3707 " (cutoff:3.500A) removed outlier: 5.855A pdb=" N GLU G3712 " --> pdb=" O THR G3708 " (cutoff:3.500A) Processing helix chain 'G' and resid 3719 through 3741 removed outlier: 3.511A pdb=" N ALA G3724 " --> pdb=" O TYR G3720 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N TYR G3725 " --> pdb=" O LEU G3721 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ASP G3727 " --> pdb=" O MET G3723 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N SER G3732 " --> pdb=" O ILE G3728 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N CYS G3733 " --> pdb=" O MET G3729 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N HIS G3734 " --> pdb=" O ALA G3730 " (cutoff:3.500A) removed outlier: 4.329A pdb=" N GLU G3736 " --> pdb=" O SER G3732 " (cutoff:3.500A) removed outlier: 5.972A pdb=" N GLY G3739 " --> pdb=" O LEU G3735 " (cutoff:3.500A) removed outlier: 4.935A pdb=" N GLU G3740 " --> pdb=" O GLU G3736 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N ASN G3741 " --> pdb=" O GLU G3737 " (cutoff:3.500A) Processing helix chain 'G' and resid 3752 through 3776 removed outlier: 3.659A pdb=" N TYR G3765 " --> pdb=" O GLN G3761 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N GLN G3766 " --> pdb=" O ARG G3762 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N GLN G3767 " --> pdb=" O LEU G3763 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N SER G3768 " --> pdb=" O LEU G3764 " (cutoff:3.500A) removed outlier: 5.140A pdb=" N THR G3772 " --> pdb=" O SER G3768 " (cutoff:3.500A) removed outlier: 8.665A pdb=" N ARG G3773 " --> pdb=" O ARG G3769 " (cutoff:3.500A) removed outlier: 4.882A pdb=" N GLY G3774 " --> pdb=" O LEU G3770 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N ALA G3775 " --> pdb=" O HIS G3771 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ALA G3776 " --> pdb=" O THR G3772 " (cutoff:3.500A) Processing helix chain 'G' and resid 3777 through 3787 removed outlier: 3.997A pdb=" N GLN G3781 " --> pdb=" O GLU G3777 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N ILE G3783 " --> pdb=" O VAL G3779 " (cutoff:3.500A) removed outlier: 4.467A pdb=" N CYS G3786 " --> pdb=" O MET G3782 " (cutoff:3.500A) removed outlier: 5.008A pdb=" N LYS G3787 " --> pdb=" O ILE G3783 " (cutoff:3.500A) Processing helix chain 'G' and resid 3791 through 3806 removed outlier: 3.791A pdb=" N LYS G3799 " --> pdb=" O SER G3795 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N LEU G3800 " --> pdb=" O SER G3796 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N SER G3803 " --> pdb=" O LYS G3799 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LEU G3805 " --> pdb=" O GLY G3801 " (cutoff:3.500A) Processing helix chain 'G' and resid 3809 through 3824 Processing helix chain 'G' and resid 3826 through 3839 removed outlier: 6.947A pdb=" N GLN G3830 " --> pdb=" O VAL G3826 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N SER G3831 " --> pdb=" O GLY G3827 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N CYS G3839 " --> pdb=" O LEU G3835 " (cutoff:3.500A) Processing helix chain 'G' and resid 3843 through 3857 removed outlier: 3.632A pdb=" N ARG G3849 " --> pdb=" O ASN G3845 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLN G3850 " --> pdb=" O ALA G3846 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N LYS G3852 " --> pdb=" O GLU G3848 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N GLY G3855 " --> pdb=" O ASN G3851 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N GLY G3857 " --> pdb=" O ALA G3853 " (cutoff:3.500A) Processing helix chain 'G' and resid 3862 through 3869 removed outlier: 5.920A pdb=" N ILE G3866 " --> pdb=" O ASP G3862 " (cutoff:3.500A) removed outlier: 5.438A pdb=" N ASN G3867 " --> pdb=" O GLY G3863 " (cutoff:3.500A) removed outlier: 4.561A pdb=" N ARG G3868 " --> pdb=" O THR G3864 " (cutoff:3.500A) removed outlier: 5.418A pdb=" N GLN G3869 " --> pdb=" O VAL G3865 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 3862 through 3869' Processing helix chain 'G' and resid 3870 through 3875 removed outlier: 4.945A pdb=" N VAL G3874 " --> pdb=" O ASN G3870 " (cutoff:3.500A) removed outlier: 4.731A pdb=" N MET G3875 " --> pdb=" O GLY G3871 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 3870 through 3875' Processing helix chain 'G' and resid 3878 through 3893 removed outlier: 3.843A pdb=" N GLN G3882 " --> pdb=" O ASP G3878 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N ASP G3883 " --> pdb=" O GLU G3879 " (cutoff:3.500A) removed outlier: 4.197A pdb=" N CYS G3892 " --> pdb=" O LEU G3888 " (cutoff:3.500A) Processing helix chain 'G' and resid 3896 through 3905 removed outlier: 5.709A pdb=" N GLN G3900 " --> pdb=" O ASN G3896 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N ASN G3901 " --> pdb=" O ASN G3897 " (cutoff:3.500A) 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: 3.680A pdb=" N CYS G3918 " --> pdb=" O ASN G3914 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N SER G3929 " --> pdb=" O ARG G3925 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N TRP G3935 " --> pdb=" O SER G3931 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N TYR G3936 " --> pdb=" O ASP G3932 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N TYR G3937 " --> pdb=" O PHE G3933 " (cutoff:3.500A) removed outlier: 4.574A pdb=" N GLY G3939 " --> pdb=" O TRP G3935 " (cutoff:3.500A) Processing helix chain 'G' and resid 3944 through 3970 removed outlier: 3.928A pdb=" N LYS G3953 " --> pdb=" O ARG G3949 " (cutoff:3.500A) removed outlier: 4.904A pdb=" N ALA G3954 " --> pdb=" O ASN G3950 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLN G3960 " --> pdb=" O SER G3956 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N TYR G3968 " --> pdb=" O SER G3964 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N ILE G3969 " --> pdb=" O LEU G3965 " (cutoff:3.500A) Processing helix chain 'G' and resid 3973 through 3984 removed outlier: 3.565A pdb=" N HIS G3982 " --> pdb=" O GLN G3978 " (cutoff:3.500A) removed outlier: 5.033A pdb=" N ARG G3984 " --> pdb=" O LEU G3980 " (cutoff:3.500A) Processing helix chain 'G' and resid 3985 through 4004 removed outlier: 3.787A pdb=" N VAL G3990 " --> pdb=" O TRP G3986 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N GLY G3991 " --> pdb=" O ASP G3987 " (cutoff:3.500A) removed outlier: 4.385A pdb=" N PHE G3992 " --> pdb=" O ALA G3988 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N LEU G3993 " --> pdb=" O VAL G3989 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N HIS G3998 " --> pdb=" O HIS G3994 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N MET G4000 " --> pdb=" O PHE G3996 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N MET G4001 " --> pdb=" O ALA G3997 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N ALA G4004 " --> pdb=" O MET G4000 " (cutoff:3.500A) Processing helix chain 'G' and resid 4009 through 4032 removed outlier: 3.618A pdb=" N ASP G4018 " --> pdb=" O LYS G4014 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N MET G4026 " --> pdb=" O ASP G4022 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N LEU G4027 " --> pdb=" O MET G4023 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N LEU G4031 " --> pdb=" O LEU G4027 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N GLU G4032 " --> pdb=" O LEU G4028 " (cutoff:3.500A) Processing helix chain 'G' and resid 4038 through 4052 removed outlier: 6.100A pdb=" N ARG G4042 " --> pdb=" O GLY G4038 " (cutoff:3.500A) removed outlier: 4.263A pdb=" N GLN G4043 " --> pdb=" O MET G4039 " (cutoff:3.500A) Processing helix chain 'G' and resid 4053 through 4072 removed outlier: 3.961A pdb=" N PHE G4065 " --> pdb=" O PHE G4061 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N ASP G4070 " --> pdb=" O LEU G4066 " (cutoff:3.500A) Processing helix chain 'G' and resid 4074 through 4082 removed outlier: 4.541A pdb=" N TYR G4080 " --> pdb=" O ALA G4076 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N VAL G4081 " --> pdb=" O PHE G4077 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N THR G4082 " --> pdb=" O GLN G4078 " (cutoff:3.500A) Processing helix chain 'G' and resid 4089 through 4101 removed outlier: 4.070A pdb=" N PHE G4093 " --> pdb=" O SER G4089 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N MET G4097 " --> pdb=" O PHE G4093 " (cutoff:3.500A) removed outlier: 4.362A pdb=" N ASP G4098 " --> pdb=" O GLN G4094 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N GLN G4100 " --> pdb=" O ALA G4096 " (cutoff:3.500A) removed outlier: 5.004A pdb=" N LYS G4101 " --> pdb=" O MET G4097 " (cutoff:3.500A) Processing helix chain 'G' and resid 4104 through 4116 removed outlier: 4.834A pdb=" N GLU G4116 " --> pdb=" O LEU G4112 " (cutoff:3.500A) Processing helix chain 'G' and resid 4124 through 4137 removed outlier: 4.037A pdb=" N ASN G4130 " --> pdb=" O GLU G4126 " (cutoff:3.500A) removed outlier: 4.320A pdb=" N PHE G4132 " --> pdb=" O PHE G4128 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N GLN G4133 " --> pdb=" O ALA G4129 " (cutoff:3.500A) removed outlier: 4.939A 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 4154 removed outlier: 3.696A pdb=" N LEU G4146 " --> pdb=" O ASN G4142 " (cutoff:3.500A) Processing helix chain 'G' and resid 4157 through 4168 removed outlier: 3.765A pdb=" N PHE G4163 " --> pdb=" O ARG G4159 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N GLU G4165 " --> pdb=" O ARG G4161 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N GLU G4168 " --> pdb=" O LEU G4164 " (cutoff:3.500A) Processing helix chain 'G' and resid 4169 through 4175 Processing helix chain 'G' and resid 4198 through 4207 removed outlier: 3.572A pdb=" N TRP G4205 " --> pdb=" O ASN G4201 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N MET G4207 " --> pdb=" O ALA G4203 " (cutoff:3.500A) Processing helix chain 'G' and resid 4208 through 4224 removed outlier: 3.836A pdb=" N SER G4213 " --> pdb=" O GLN G4209 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N PHE G4219 " --> pdb=" O ARG G4215 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ASP G4220 " --> pdb=" O GLN G4216 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N VAL G4222 " --> pdb=" O ILE G4218 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ASN G4223 " --> pdb=" O PHE G4219 " (cutoff:3.500A) Processing helix chain 'G' and resid 4227 through 4252 removed outlier: 4.470A pdb=" N MET G4231 " --> pdb=" O GLU G4227 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N VAL G4235 " --> pdb=" O MET G4231 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N PHE G4243 " --> pdb=" O GLU G4239 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ALA G4249 " --> pdb=" O MET G4245 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N GLN G4250 " --> pdb=" O GLN G4246 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ILE G4251 " --> pdb=" O ILE G4247 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N SER G4252 " --> pdb=" O ALA G4248 " (cutoff:3.500A) Processing helix chain 'G' and resid 4542 through 4559 removed outlier: 3.823A pdb=" N VAL G4546 " --> pdb=" O GLY G4542 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N TYR G4554 " --> pdb=" O LYS G4550 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N ASN G4558 " --> pdb=" O TYR G4554 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N PHE G4559 " --> pdb=" O LEU G4555 " (cutoff:3.500A) Processing helix chain 'G' and resid 4560 through 4580 removed outlier: 3.888A pdb=" N PHE G4571 " --> pdb=" O LEU G4567 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N ALA G4572 " --> pdb=" O PHE G4568 " (cutoff:3.500A) removed outlier: 4.130A pdb=" N LEU G4577 " --> pdb=" O ILE G4573 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N LEU G4578 " --> pdb=" O ASN G4574 " (cutoff:3.500A) removed outlier: 5.073A pdb=" N PHE G4579 " --> pdb=" O PHE G4575 " (cutoff:3.500A) removed outlier: 5.164A pdb=" N TYR G4580 " --> pdb=" O ILE G4576 " (cutoff:3.500A) Processing helix chain 'G' and resid 4640 through 4683 removed outlier: 4.717A pdb=" N TRP G4644 " --> pdb=" O GLU G4640 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N LEU G4648 " --> pdb=" O TRP G4644 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N CYS G4657 " --> pdb=" O VAL G4653 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ILE G4659 " --> pdb=" O PHE G4655 " (cutoff:3.500A) removed outlier: 4.627A pdb=" N VAL G4666 " --> pdb=" O ASN G4662 " (cutoff:3.500A) Proline residue: G4667 - end of helix removed outlier: 5.429A pdb=" N ILE G4670 " --> pdb=" O VAL G4666 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N GLU G4676 " --> pdb=" O LYS G4672 " (cutoff:3.500A) Processing helix chain 'G' and resid 4696 through 4707 removed outlier: 3.736A pdb=" N ASP G4702 " --> pdb=" O LYS G4698 " (cutoff:3.500A) removed outlier: 4.456A pdb=" N ARG G4703 " --> pdb=" O GLY G4699 " (cutoff:3.500A) removed outlier: 5.059A pdb=" N LEU G4704 " --> pdb=" O GLN G4700 " (cutoff:3.500A) removed outlier: 4.643A pdb=" N VAL G4705 " --> pdb=" O TRP G4701 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N LEU G4706 " --> pdb=" O ASP G4702 " (cutoff:3.500A) removed outlier: 4.890A pdb=" N ASN G4707 " --> pdb=" O ARG G4703 " (cutoff:3.500A) Processing helix chain 'G' and resid 4719 through 4732 removed outlier: 3.619A pdb=" N LYS G4723 " --> pdb=" O PHE G4719 " (cutoff:3.500A) removed outlier: 4.787A pdb=" N ASP G4730 " --> pdb=" O ASP G4726 " (cutoff:3.500A) removed outlier: 4.988A pdb=" N ILE G4731 " --> pdb=" O LYS G4727 " (cutoff:3.500A) Processing helix chain 'G' and resid 4733 through 4742 removed outlier: 5.014A pdb=" N GLY G4742 " --> pdb=" O ALA G4738 " (cutoff:3.500A) Processing helix chain 'G' and resid 4746 through 4754 removed outlier: 5.869A pdb=" N THR G4751 " --> pdb=" O SER G4747 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ALA G4752 " --> pdb=" O LEU G4748 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N ASN G4754 " --> pdb=" O ILE G4750 " (cutoff:3.500A) Processing helix chain 'G' and resid 4772 through 4786 Processing helix chain 'G' and resid 4787 through 4805 removed outlier: 3.532A pdb=" N MET G4798 " --> pdb=" O TRP G4794 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N SER G4799 " --> pdb=" O TYR G4795 " (cutoff:3.500A) removed outlier: 4.324A pdb=" N TYR G4804 " --> pdb=" O LEU G4800 " (cutoff:3.500A) removed outlier: 5.220A pdb=" N ASN G4805 " --> pdb=" O LEU G4801 " (cutoff:3.500A) Processing helix chain 'G' and resid 4807 through 4820 removed outlier: 3.869A pdb=" N ALA G4811 " --> pdb=" O PHE G4807 " (cutoff:3.500A) removed outlier: 4.884A pdb=" N HIS G4812 " --> pdb=" O PHE G4808 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU G4813 " --> pdb=" O PHE G4809 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ASP G4815 " --> pdb=" O ALA G4811 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N ILE G4816 " --> pdb=" O HIS G4812 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N ALA G4817 " --> pdb=" O LEU G4813 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N MET G4818 " --> pdb=" O LEU G4814 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N GLY G4819 " --> pdb=" O ASP G4815 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N VAL G4820 " --> pdb=" O ILE G4816 " (cutoff:3.500A) Processing helix chain 'G' and resid 4821 through 4832 removed outlier: 3.535A pdb=" N SER G4829 " --> pdb=" O THR G4825 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N VAL G4830 " --> pdb=" O ILE G4826 " (cutoff:3.500A) Processing helix chain 'G' and resid 4833 through 4858 removed outlier: 4.284A pdb=" N MET G4839 " --> pdb=" O LYS G4835 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N THR G4840 " --> pdb=" O GLN G4836 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N VAL G4853 " --> pdb=" O TYR G4849 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N VAL G4854 " --> pdb=" O LEU G4850 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N ALA G4855 " --> pdb=" O TYR G4851 " (cutoff:3.500A) Processing helix chain 'G' and resid 4874 through 4879 removed outlier: 4.866A pdb=" N ASP G4878 " --> pdb=" O MET G4874 " (cutoff:3.500A) removed outlier: 5.390A pdb=" N MET G4879 " --> pdb=" O LYS G4875 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 4874 through 4879' Processing helix chain 'G' and resid 4880 through 4889 removed outlier: 3.728A pdb=" N MET G4887 " --> pdb=" O TYR G4883 " (cutoff:3.500A) Processing helix chain 'G' and resid 4897 through 4902 removed outlier: 4.296A pdb=" N ILE G4901 " --> pdb=" O ILE G4897 " (cutoff:3.500A) removed outlier: 7.174A pdb=" N GLU G4902 " --> pdb=" O GLY G4898 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 4897 through 4902' Processing helix chain 'G' and resid 4909 through 4924 removed outlier: 3.513A pdb=" N ILE G4918 " --> pdb=" O VAL G4914 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N VAL G4924 " --> pdb=" O PHE G4920 " (cutoff:3.500A) Processing helix chain 'G' and resid 4928 through 4953 removed outlier: 4.096A pdb=" N ILE G4936 " --> pdb=" O ILE G4932 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ILE G4937 " --> pdb=" O GLN G4933 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N VAL G4950 " --> pdb=" O GLN G4946 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N LYS G4951 " --> pdb=" O GLN G4947 " (cutoff:3.500A) Processing helix chain 'G' and resid 4964 through 4972 removed outlier: 3.709A pdb=" N PHE G4968 " --> pdb=" O GLY G4964 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N THR G4970 " --> pdb=" O ASP G4966 " (cutoff:3.500A) removed outlier: 4.735A pdb=" N THR G4971 " --> pdb=" O TYR G4967 " (cutoff:3.500A) Proline residue: G4972 - end of helix Processing helix chain 'G' and resid 4973 through 4981 Processing helix chain 'G' and resid 4984 through 4999 removed outlier: 6.721A pdb=" N TYR G4988 " --> pdb=" O ASN G4984 " (cutoff:3.500A) removed outlier: 5.449A pdb=" N MET G4989 " --> pdb=" O LEU G4985 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N PHE G4990 " --> pdb=" O ALA G4986 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ASN G4997 " --> pdb=" O MET G4993 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N LYS G4998 " --> pdb=" O TYR G4994 " (cutoff:3.500A) removed outlier: 5.854A pdb=" N ASP G4999 " --> pdb=" O LEU G4995 " (cutoff:3.500A) Processing helix chain 'G' and resid 5004 through 5017 Processing helix chain 'G' and resid 5027 through 5033 removed outlier: 5.520A pdb=" N GLN G5031 " --> pdb=" O CYS G5027 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N TYR G5032 " --> pdb=" O PHE G5028 " (cutoff:3.500A) Processing helix chain 'G' and resid 54 through 59 Proline residue: G 59 - end of helix No H-bonds generated for 'chain 'G' and resid 54 through 59' Processing sheet with id= 1, first strand: chain 'F' and resid 2 through 7 removed outlier: 4.097A pdb=" N GLU F 3 " --> pdb=" O THR F 75 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N THR F 75 " --> pdb=" O GLU F 3 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N GLU F 5 " --> pdb=" O LYS F 73 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N GLN F 70 " --> pdb=" O LEU F 103 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N VAL F 101 " --> pdb=" O ALA F 72 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N PHE F 99 " --> pdb=" O LEU F 74 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N VAL F 23 " --> pdb=" O LEU F 104 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL F 24 " --> pdb=" O PHE F 46 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N PHE F 46 " --> pdb=" O VAL F 24 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'A' and resid 2 through 7 removed outlier: 4.098A pdb=" N GLU A 3 " --> pdb=" O THR A 75 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N THR A 75 " --> pdb=" O GLU A 3 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N GLU A 5 " --> pdb=" O LYS A 73 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N GLN A 70 " --> pdb=" O LEU A 103 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N VAL A 101 " --> pdb=" O ALA A 72 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N PHE A 99 " --> pdb=" O LEU A 74 " (cutoff:3.500A) removed outlier: 4.422A pdb=" N VAL A 23 " --> pdb=" O LEU A 104 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL A 24 " --> pdb=" O PHE A 46 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N PHE A 46 " --> pdb=" O VAL A 24 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'H' and resid 2 through 7 removed outlier: 4.098A pdb=" N GLU H 3 " --> pdb=" O THR H 75 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N THR H 75 " --> pdb=" O GLU H 3 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N GLU H 5 " --> pdb=" O LYS H 73 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N GLN H 70 " --> pdb=" O LEU H 103 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N VAL H 101 " --> pdb=" O ALA H 72 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N PHE H 99 " --> pdb=" O LEU H 74 " (cutoff:3.500A) removed outlier: 4.421A pdb=" N VAL H 23 " --> pdb=" O LEU H 104 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL H 24 " --> pdb=" O PHE H 46 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N PHE H 46 " --> pdb=" O VAL H 24 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'J' and resid 2 through 7 removed outlier: 4.097A pdb=" N GLU J 3 " --> pdb=" O THR J 75 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N THR J 75 " --> pdb=" O GLU J 3 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N GLU J 5 " --> pdb=" O LYS J 73 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N GLN J 70 " --> pdb=" O LEU J 103 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N VAL J 101 " --> pdb=" O ALA J 72 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N PHE J 99 " --> pdb=" O LEU J 74 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N VAL J 23 " --> pdb=" O LEU J 104 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N VAL J 24 " --> pdb=" O PHE J 46 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N PHE J 46 " --> pdb=" O VAL J 24 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'B' and resid 47 through 52 removed outlier: 5.434A pdb=" N LYS B 34 " --> pdb=" O THR B 52 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'B' and resid 67 through 70 removed outlier: 6.920A pdb=" N LEU B 108 " --> pdb=" O GLU B 70 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'B' and resid 149 through 153 removed outlier: 8.595A pdb=" N ASP B 168 " --> pdb=" O ALA B 153 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'B' and resid 230 through 233 No H-bonds generated for sheet with id= 8 Processing sheet with id= 9, first strand: chain 'B' and resid 280 through 284 removed outlier: 3.524A pdb=" N LEU B 262 " --> pdb=" O HIS B 218 " (cutoff:3.500A) removed outlier: 4.391A pdb=" N HIS B 218 " --> pdb=" O LEU B 262 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'B' and resid 348 through 351 removed outlier: 5.817A pdb=" N VAL B 348 " --> pdb=" O LEU B 357 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N LEU B 355 " --> pdb=" O HIS B 350 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'B' and resid 634 through 639 removed outlier: 4.978A pdb=" N TRP B1626 " --> pdb=" O PHE B 791 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N PHE B 791 " --> pdb=" O TRP B1626 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N CYS B1630 " --> pdb=" O VAL B 787 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'B' and resid 660 through 668 removed outlier: 7.747A pdb=" N GLY B 660 " --> pdb=" O LEU B 750 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N VAL B 666 " --> pdb=" O VAL B 744 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N VAL B 744 " --> pdb=" O VAL B 666 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ASP B 742 " --> pdb=" O VAL B 668 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'B' and resid 681 through 686 No H-bonds generated for sheet with id= 13 Processing sheet with id= 14, first strand: chain 'B' and resid 719 through 722 removed outlier: 6.783A pdb=" N LEU B 719 " --> pdb=" O VAL B 730 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N VAL B 730 " --> pdb=" O LEU B 719 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N ARG B 728 " --> pdb=" O LEU B 721 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'B' and resid 838 through 841 removed outlier: 5.525A pdb=" N GLN B1198 " --> pdb=" O GLY B 841 " (cutoff:3.500A) removed outlier: 7.155A pdb=" N VAL B1199 " --> pdb=" O VAL B1095 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VAL B1095 " --> pdb=" O VAL B1199 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N GLU B1091 " --> pdb=" O ASN B1203 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N ASP B1147 " --> pdb=" O ALA B1094 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'B' and resid 891 through 894 removed outlier: 3.834A pdb=" N GLY B 894 " --> pdb=" O HIS B 904 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'B' and resid 938 through 941 Processing sheet with id= 18, first strand: chain 'B' and resid 1072 through 1076 removed outlier: 3.563A pdb=" N ARG B1101 " --> pdb=" O SER B1193 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N GLU B1099 " --> pdb=" O GLY B1195 " (cutoff:3.500A) removed outlier: 7.666A pdb=" N MET B1100 " --> pdb=" O GLY B1126 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N GLY B1126 " --> pdb=" O MET B1100 " (cutoff:3.500A) removed outlier: 4.985A pdb=" N GLY B1129 " --> pdb=" O PHE B1139 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'B' and resid 2775 through 2778 removed outlier: 3.671A pdb=" N GLY B2778 " --> pdb=" O HIS B2788 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'B' and resid 4177 through 4184 removed outlier: 5.427A pdb=" N TYR B4177 " --> pdb=" O ILE B4197 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'B' and resid 4581 through 4584 removed outlier: 3.805A pdb=" N TYR B4630 " --> pdb=" O LYS B4581 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N SER B4583 " --> pdb=" O VAL B4628 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N VAL B4628 " --> pdb=" O SER B4583 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'B' and resid 1087 through 1090 Processing sheet with id= 23, first strand: chain 'B' and resid 1638 through 1641 No H-bonds generated for sheet with id= 23 Processing sheet with id= 24, first strand: chain 'E' and resid 47 through 52 removed outlier: 5.435A pdb=" N LYS E 34 " --> pdb=" O THR E 52 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'E' and resid 67 through 70 removed outlier: 6.919A pdb=" N LEU E 108 " --> pdb=" O GLU E 70 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'E' and resid 149 through 153 removed outlier: 8.595A pdb=" N ASP E 168 " --> pdb=" O ALA E 153 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'E' and resid 230 through 233 No H-bonds generated for sheet with id= 27 Processing sheet with id= 28, first strand: chain 'E' and resid 280 through 284 removed outlier: 3.525A pdb=" N LEU E 262 " --> pdb=" O HIS E 218 " (cutoff:3.500A) removed outlier: 4.390A pdb=" N HIS E 218 " --> pdb=" O LEU E 262 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'E' and resid 348 through 351 removed outlier: 5.817A pdb=" N VAL E 348 " --> pdb=" O LEU E 357 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N LEU E 355 " --> pdb=" O HIS E 350 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'E' and resid 634 through 639 removed outlier: 4.978A pdb=" N TRP E1626 " --> pdb=" O PHE E 791 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N PHE E 791 " --> pdb=" O TRP E1626 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N CYS E1630 " --> pdb=" O VAL E 787 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'E' and resid 660 through 668 removed outlier: 7.747A pdb=" N GLY E 660 " --> pdb=" O LEU E 750 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N VAL E 666 " --> pdb=" O VAL E 744 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N VAL E 744 " --> pdb=" O VAL E 666 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ASP E 742 " --> pdb=" O VAL E 668 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'E' and resid 681 through 686 No H-bonds generated for sheet with id= 32 Processing sheet with id= 33, first strand: chain 'E' and resid 719 through 722 removed outlier: 6.784A pdb=" N LEU E 719 " --> pdb=" O VAL E 730 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N VAL E 730 " --> pdb=" O LEU E 719 " (cutoff:3.500A) removed outlier: 4.300A pdb=" N ARG E 728 " --> pdb=" O LEU E 721 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'E' and resid 838 through 841 removed outlier: 5.525A pdb=" N GLN E1198 " --> pdb=" O GLY E 841 " (cutoff:3.500A) removed outlier: 7.155A pdb=" N VAL E1199 " --> pdb=" O VAL E1095 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VAL E1095 " --> pdb=" O VAL E1199 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N GLU E1091 " --> pdb=" O ASN E1203 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N ASP E1147 " --> pdb=" O ALA E1094 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'E' and resid 891 through 894 removed outlier: 3.834A pdb=" N GLY E 894 " --> pdb=" O HIS E 904 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'E' and resid 938 through 941 Processing sheet with id= 37, first strand: chain 'E' and resid 1072 through 1076 removed outlier: 3.563A pdb=" N ARG E1101 " --> pdb=" O SER E1193 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N GLU E1099 " --> pdb=" O GLY E1195 " (cutoff:3.500A) removed outlier: 7.666A pdb=" N MET E1100 " --> pdb=" O GLY E1126 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N GLY E1126 " --> pdb=" O MET E1100 " (cutoff:3.500A) removed outlier: 4.985A pdb=" N GLY E1129 " --> pdb=" O PHE E1139 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'E' and resid 2775 through 2778 removed outlier: 3.672A pdb=" N GLY E2778 " --> pdb=" O HIS E2788 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'E' and resid 4177 through 4184 removed outlier: 5.426A pdb=" N TYR E4177 " --> pdb=" O ILE E4197 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'E' and resid 4581 through 4584 removed outlier: 3.805A pdb=" N TYR E4630 " --> pdb=" O LYS E4581 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N SER E4583 " --> pdb=" O VAL E4628 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N VAL E4628 " --> pdb=" O SER E4583 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'E' and resid 1087 through 1090 Processing sheet with id= 42, first strand: chain 'E' and resid 1638 through 1641 No H-bonds generated for sheet with id= 42 Processing sheet with id= 43, first strand: chain 'I' and resid 47 through 52 removed outlier: 5.434A pdb=" N LYS I 34 " --> pdb=" O THR I 52 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'I' and resid 67 through 70 removed outlier: 6.919A pdb=" N LEU I 108 " --> pdb=" O GLU I 70 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'I' and resid 149 through 153 removed outlier: 8.595A pdb=" N ASP I 168 " --> pdb=" O ALA I 153 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'I' and resid 230 through 233 No H-bonds generated for sheet with id= 46 Processing sheet with id= 47, first strand: chain 'I' and resid 280 through 284 removed outlier: 3.524A pdb=" N LEU I 262 " --> pdb=" O HIS I 218 " (cutoff:3.500A) removed outlier: 4.390A pdb=" N HIS I 218 " --> pdb=" O LEU I 262 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'I' and resid 348 through 351 removed outlier: 5.816A pdb=" N VAL I 348 " --> pdb=" O LEU I 357 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N LEU I 355 " --> pdb=" O HIS I 350 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'I' and resid 634 through 639 removed outlier: 4.978A pdb=" N TRP I1626 " --> pdb=" O PHE I 791 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N PHE I 791 " --> pdb=" O TRP I1626 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N CYS I1630 " --> pdb=" O VAL I 787 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'I' and resid 660 through 668 removed outlier: 7.747A pdb=" N GLY I 660 " --> pdb=" O LEU I 750 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N VAL I 666 " --> pdb=" O VAL I 744 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N VAL I 744 " --> pdb=" O VAL I 666 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ASP I 742 " --> pdb=" O VAL I 668 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'I' and resid 681 through 686 No H-bonds generated for sheet with id= 51 Processing sheet with id= 52, first strand: chain 'I' and resid 719 through 722 removed outlier: 6.783A pdb=" N LEU I 719 " --> pdb=" O VAL I 730 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N VAL I 730 " --> pdb=" O LEU I 719 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N ARG I 728 " --> pdb=" O LEU I 721 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'I' and resid 838 through 841 removed outlier: 5.525A pdb=" N GLN I1198 " --> pdb=" O GLY I 841 " (cutoff:3.500A) removed outlier: 7.156A pdb=" N VAL I1199 " --> pdb=" O VAL I1095 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VAL I1095 " --> pdb=" O VAL I1199 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N GLU I1091 " --> pdb=" O ASN I1203 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N ASP I1147 " --> pdb=" O ALA I1094 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'I' and resid 891 through 894 removed outlier: 3.834A pdb=" N GLY I 894 " --> pdb=" O HIS I 904 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'I' and resid 938 through 941 Processing sheet with id= 56, first strand: chain 'I' and resid 1072 through 1076 removed outlier: 3.563A pdb=" N ARG I1101 " --> pdb=" O SER I1193 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N GLU I1099 " --> pdb=" O GLY I1195 " (cutoff:3.500A) removed outlier: 7.666A pdb=" N MET I1100 " --> pdb=" O GLY I1126 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N GLY I1126 " --> pdb=" O MET I1100 " (cutoff:3.500A) removed outlier: 4.985A pdb=" N GLY I1129 " --> pdb=" O PHE I1139 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'I' and resid 2775 through 2778 removed outlier: 3.672A pdb=" N GLY I2778 " --> pdb=" O HIS I2788 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'I' and resid 4177 through 4184 removed outlier: 5.427A pdb=" N TYR I4177 " --> pdb=" O ILE I4197 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'I' and resid 4581 through 4584 removed outlier: 3.805A pdb=" N TYR I4630 " --> pdb=" O LYS I4581 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N SER I4583 " --> pdb=" O VAL I4628 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N VAL I4628 " --> pdb=" O SER I4583 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'I' and resid 1087 through 1090 Processing sheet with id= 61, first strand: chain 'I' and resid 1638 through 1641 No H-bonds generated for sheet with id= 61 Processing sheet with id= 62, first strand: chain 'G' and resid 47 through 52 removed outlier: 5.434A pdb=" N LYS G 34 " --> pdb=" O THR G 52 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'G' and resid 67 through 70 removed outlier: 6.919A pdb=" N LEU G 108 " --> pdb=" O GLU G 70 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'G' and resid 149 through 153 removed outlier: 8.595A pdb=" N ASP G 168 " --> pdb=" O ALA G 153 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'G' and resid 230 through 233 No H-bonds generated for sheet with id= 65 Processing sheet with id= 66, first strand: chain 'G' and resid 280 through 284 removed outlier: 3.524A pdb=" N LEU G 262 " --> pdb=" O HIS G 218 " (cutoff:3.500A) removed outlier: 4.391A pdb=" N HIS G 218 " --> pdb=" O LEU G 262 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'G' and resid 348 through 351 removed outlier: 5.817A pdb=" N VAL G 348 " --> pdb=" O LEU G 357 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N LEU G 355 " --> pdb=" O HIS G 350 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'G' and resid 634 through 639 removed outlier: 4.978A pdb=" N TRP G1626 " --> pdb=" O PHE G 791 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N PHE G 791 " --> pdb=" O TRP G1626 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N CYS G1630 " --> pdb=" O VAL G 787 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'G' and resid 660 through 668 removed outlier: 7.747A pdb=" N GLY G 660 " --> pdb=" O LEU G 750 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N VAL G 666 " --> pdb=" O VAL G 744 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N VAL G 744 " --> pdb=" O VAL G 666 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ASP G 742 " --> pdb=" O VAL G 668 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'G' and resid 681 through 686 No H-bonds generated for sheet with id= 70 Processing sheet with id= 71, first strand: chain 'G' and resid 719 through 722 removed outlier: 6.784A pdb=" N LEU G 719 " --> pdb=" O VAL G 730 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N VAL G 730 " --> pdb=" O LEU G 719 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N ARG G 728 " --> pdb=" O LEU G 721 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'G' and resid 838 through 841 removed outlier: 5.526A pdb=" N GLN G1198 " --> pdb=" O GLY G 841 " (cutoff:3.500A) removed outlier: 7.155A pdb=" N VAL G1199 " --> pdb=" O VAL G1095 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VAL G1095 " --> pdb=" O VAL G1199 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N GLU G1091 " --> pdb=" O ASN G1203 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N ASP G1147 " --> pdb=" O ALA G1094 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'G' and resid 891 through 894 removed outlier: 3.834A pdb=" N GLY G 894 " --> pdb=" O HIS G 904 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'G' and resid 938 through 941 Processing sheet with id= 75, first strand: chain 'G' and resid 1072 through 1076 removed outlier: 3.563A pdb=" N ARG G1101 " --> pdb=" O SER G1193 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N GLU G1099 " --> pdb=" O GLY G1195 " (cutoff:3.500A) removed outlier: 7.666A pdb=" N MET G1100 " --> pdb=" O GLY G1126 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N GLY G1126 " --> pdb=" O MET G1100 " (cutoff:3.500A) removed outlier: 4.985A pdb=" N GLY G1129 " --> pdb=" O PHE G1139 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'G' and resid 2775 through 2778 removed outlier: 3.672A pdb=" N GLY G2778 " --> pdb=" O HIS G2788 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'G' and resid 4177 through 4184 removed outlier: 5.427A pdb=" N TYR G4177 " --> pdb=" O ILE G4197 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'G' and resid 4581 through 4584 removed outlier: 3.805A pdb=" N TYR G4630 " --> pdb=" O LYS G4581 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N SER G4583 " --> pdb=" O VAL G4628 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N VAL G4628 " --> pdb=" O SER G4583 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain 'G' and resid 1087 through 1090 Processing sheet with id= 80, first strand: chain 'G' and resid 1638 through 1641 No H-bonds generated for sheet with id= 80 3972 hydrogen bonds defined for protein. 11844 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: 60.15 Time building geometry restraints manager: 37.16 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.18 - 1.31: 20772 1.31 - 1.43: 31365 1.43 - 1.56: 70539 1.56 - 1.69: 24 1.69 - 1.81: 1020 Bond restraints: 123720 Sorted by residual: bond pdb=" C4 ATP E5101 " pdb=" C5 ATP E5101 " ideal model delta sigma weight residual 1.388 1.462 -0.074 1.00e-02 1.00e+04 5.51e+01 bond pdb=" C4 ATP G5101 " pdb=" C5 ATP G5101 " ideal model delta sigma weight residual 1.388 1.462 -0.074 1.00e-02 1.00e+04 5.44e+01 bond pdb=" C4 ATP B5101 " pdb=" C5 ATP B5101 " ideal model delta sigma weight residual 1.388 1.462 -0.074 1.00e-02 1.00e+04 5.44e+01 bond pdb=" C4 ATP I5101 " pdb=" C5 ATP I5101 " ideal model delta sigma weight residual 1.388 1.461 -0.073 1.00e-02 1.00e+04 5.37e+01 bond pdb=" C5 ATP G5101 " pdb=" C6 ATP G5101 " ideal model delta sigma weight residual 1.409 1.468 -0.059 1.00e-02 1.00e+04 3.50e+01 ... (remaining 123715 not shown) Histogram of bond angle deviations from ideal: 97.08 - 105.65: 2662 105.65 - 114.22: 72051 114.22 - 122.79: 80546 122.79 - 131.36: 13236 131.36 - 139.93: 241 Bond angle restraints: 168736 Sorted by residual: angle pdb=" PB ATP I5101 " pdb=" O3B ATP I5101 " pdb=" PG ATP I5101 " ideal model delta sigma weight residual 139.87 120.46 19.41 1.00e+00 1.00e+00 3.77e+02 angle pdb=" PB ATP E5101 " pdb=" O3B ATP E5101 " pdb=" PG ATP E5101 " ideal model delta sigma weight residual 139.87 120.47 19.40 1.00e+00 1.00e+00 3.76e+02 angle pdb=" PB ATP G5101 " pdb=" O3B ATP G5101 " pdb=" PG ATP G5101 " ideal model delta sigma weight residual 139.87 120.48 19.39 1.00e+00 1.00e+00 3.76e+02 angle pdb=" PB ATP B5101 " pdb=" O3B ATP B5101 " pdb=" PG ATP B5101 " ideal model delta sigma weight residual 139.87 120.48 19.39 1.00e+00 1.00e+00 3.76e+02 angle pdb=" PA ATP G5101 " pdb=" O3A ATP G5101 " pdb=" PB ATP G5101 " ideal model delta sigma weight residual 136.83 121.91 14.92 1.00e+00 1.00e+00 2.23e+02 ... (remaining 168731 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.28: 70659 15.28 - 30.55: 2349 30.55 - 45.83: 672 45.83 - 61.11: 76 61.11 - 76.38: 112 Dihedral angle restraints: 73868 sinusoidal: 23792 harmonic: 50076 Sorted by residual: dihedral pdb=" CA LEU E2472 " pdb=" C LEU E2472 " pdb=" N PRO E2473 " pdb=" CA PRO E2473 " ideal model delta harmonic sigma weight residual -180.00 -130.40 -49.60 0 5.00e+00 4.00e-02 9.84e+01 dihedral pdb=" CA LEU I2472 " pdb=" C LEU I2472 " pdb=" N PRO I2473 " pdb=" CA PRO I2473 " ideal model delta harmonic sigma weight residual -180.00 -130.40 -49.60 0 5.00e+00 4.00e-02 9.84e+01 dihedral pdb=" CA LEU G2472 " pdb=" C LEU G2472 " pdb=" N PRO G2473 " pdb=" CA PRO G2473 " ideal model delta harmonic sigma weight residual -180.00 -130.43 -49.57 0 5.00e+00 4.00e-02 9.83e+01 ... (remaining 73865 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.078: 17797 0.078 - 0.157: 1752 0.157 - 0.235: 131 0.235 - 0.313: 24 0.313 - 0.391: 16 Chirality restraints: 19720 Sorted by residual: chirality pdb=" CA PHE E4959 " pdb=" N PHE E4959 " pdb=" C PHE E4959 " pdb=" CB PHE E4959 " both_signs ideal model delta sigma weight residual False 2.51 2.12 0.39 2.00e-01 2.50e+01 3.83e+00 chirality pdb=" CA PHE B4959 " pdb=" N PHE B4959 " pdb=" C PHE B4959 " pdb=" CB PHE B4959 " both_signs ideal model delta sigma weight residual False 2.51 2.12 0.39 2.00e-01 2.50e+01 3.79e+00 chirality pdb=" CA PHE G4959 " pdb=" N PHE G4959 " pdb=" C PHE G4959 " pdb=" CB PHE G4959 " both_signs ideal model delta sigma weight residual False 2.51 2.12 0.39 2.00e-01 2.50e+01 3.76e+00 ... (remaining 19717 not shown) Planarity restraints: 22200 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C TRP I2807 " 0.065 5.00e-02 4.00e+02 9.79e-02 1.53e+01 pdb=" N PRO I2808 " -0.169 5.00e-02 4.00e+02 pdb=" CA PRO I2808 " 0.051 5.00e-02 4.00e+02 pdb=" CD PRO I2808 " 0.053 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C TRP B2807 " 0.065 5.00e-02 4.00e+02 9.76e-02 1.52e+01 pdb=" N PRO B2808 " -0.169 5.00e-02 4.00e+02 pdb=" CA PRO B2808 " 0.051 5.00e-02 4.00e+02 pdb=" CD PRO B2808 " 0.053 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C TRP G2807 " -0.065 5.00e-02 4.00e+02 9.75e-02 1.52e+01 pdb=" N PRO G2808 " 0.169 5.00e-02 4.00e+02 pdb=" CA PRO G2808 " -0.051 5.00e-02 4.00e+02 pdb=" CD PRO G2808 " -0.053 5.00e-02 4.00e+02 ... (remaining 22197 not shown) Histogram of nonbonded interaction distances: 1.37 - 2.08: 16 2.08 - 2.78: 30844 2.78 - 3.49: 159175 3.49 - 4.19: 271832 4.19 - 4.90: 449276 Nonbonded interactions: 911143 Sorted by model distance: nonbonded pdb=" O UNK B3557 " pdb=" CB UNK B3561 " model vdw 1.372 3.440 nonbonded pdb=" O UNK I3557 " pdb=" CB UNK I3561 " model vdw 1.372 3.440 nonbonded pdb=" O UNK E3557 " pdb=" CB UNK E3561 " model vdw 1.372 3.440 nonbonded pdb=" O UNK G3557 " pdb=" CB UNK G3561 " model vdw 1.372 3.440 nonbonded pdb=" O UNK I1487 " pdb=" CB UNK I1551 " model vdw 1.374 3.440 ... (remaining 911138 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'F' selection = chain 'H' selection = chain 'J' } ncs_group { reference = chain 'B' selection = chain 'E' selection = chain 'G' selection = chain 'I' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.250 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.500 Construct map_model_manager: 0.070 Extract box with map and model: 17.490 Check model and map are aligned: 1.220 Set scattering table: 0.720 Process input model: 276.360 Find NCS groups from input model: 6.170 Set up NCS constraints: 0.610 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.120 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 307.530 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7947 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.077 123720 Z= 0.301 Angle : 0.911 19.414 168736 Z= 0.485 Chirality : 0.049 0.391 19720 Planarity : 0.007 0.098 22200 Dihedral : 9.944 76.384 41300 Min Nonbonded Distance : 1.372 Molprobity Statistics. All-atom Clashscore : 5.67 Ramachandran Plot: Outliers : 0.18 % Allowed : 10.44 % Favored : 89.38 % Rotamer: Outliers : 0.47 % Allowed : 2.70 % Favored : 96.82 % Cbeta Deviations : 0.02 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 3.66 % Twisted General : 0.41 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.91 (0.05), residues: 13356 helix: -3.71 (0.04), residues: 5472 sheet: -1.99 (0.15), residues: 1108 loop : -3.08 (0.06), residues: 6776 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.003 TRP E5019 HIS 0.011 0.002 HIS G4832 PHE 0.024 0.002 PHE E3669 TYR 0.030 0.002 TYR G1712 ARG 0.009 0.001 ARG E1725 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26712 Ramachandran restraints generated. 13356 Oldfield, 0 Emsley, 13356 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26712 Ramachandran restraints generated. 13356 Oldfield, 0 Emsley, 13356 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2299 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 49 poor density : 2250 time to evaluate : 9.039 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: F 36 PHE cc_start: 0.8605 (p90) cc_final: 0.8394 (p90) REVERT: F 44 LYS cc_start: 0.9488 (tttm) cc_final: 0.9242 (ttpp) REVERT: F 102 GLU cc_start: 0.9255 (tt0) cc_final: 0.8498 (tm-30) REVERT: F 103 LEU cc_start: 0.9117 (tp) cc_final: 0.8839 (tt) REVERT: A 41 ASP cc_start: 0.9357 (m-30) cc_final: 0.9128 (p0) REVERT: A 102 GLU cc_start: 0.9177 (tt0) cc_final: 0.8390 (tm-30) REVERT: A 103 LEU cc_start: 0.9099 (tp) cc_final: 0.8870 (tt) REVERT: H 102 GLU cc_start: 0.9190 (tt0) cc_final: 0.8453 (tm-30) REVERT: H 103 LEU cc_start: 0.9092 (tp) cc_final: 0.8859 (tt) REVERT: J 29 MET cc_start: 0.8640 (tpp) cc_final: 0.8425 (tpt) REVERT: J 36 PHE cc_start: 0.8606 (p90) cc_final: 0.8398 (p90) REVERT: J 41 ASP cc_start: 0.9413 (m-30) cc_final: 0.9133 (p0) REVERT: J 44 LYS cc_start: 0.9495 (tttm) cc_final: 0.9289 (ttpp) REVERT: J 102 GLU cc_start: 0.9196 (tt0) cc_final: 0.8402 (tm-30) REVERT: J 103 LEU cc_start: 0.9095 (tp) cc_final: 0.8892 (tt) REVERT: B 79 GLN cc_start: 0.9242 (tt0) cc_final: 0.8840 (tp-100) REVERT: B 168 ASP cc_start: 0.8661 (m-30) cc_final: 0.8355 (p0) REVERT: B 192 ASP cc_start: 0.8420 (p0) cc_final: 0.8130 (p0) REVERT: B 263 GLU cc_start: 0.8612 (mt-10) cc_final: 0.7811 (tm-30) REVERT: B 316 PHE cc_start: 0.9345 (m-80) cc_final: 0.8932 (m-80) REVERT: B 359 TYR cc_start: 0.8611 (p90) cc_final: 0.8269 (p90) REVERT: B 410 LEU cc_start: 0.9462 (tp) cc_final: 0.9175 (tt) REVERT: B 463 GLU cc_start: 0.9001 (tp30) cc_final: 0.8363 (tp30) REVERT: B 506 TYR cc_start: 0.9008 (m-80) cc_final: 0.8726 (m-10) REVERT: B 519 VAL cc_start: 0.9522 (t) cc_final: 0.9242 (p) REVERT: B 637 LEU cc_start: 0.9238 (mt) cc_final: 0.9002 (mt) REVERT: B 667 MET cc_start: 0.7950 (tpt) cc_final: 0.7652 (tpt) REVERT: B 961 MET cc_start: 0.7188 (mmp) cc_final: 0.6489 (mmt) REVERT: B 1074 ILE cc_start: 0.9602 (mt) cc_final: 0.9267 (tp) REVERT: B 1600 LEU cc_start: 0.7794 (OUTLIER) cc_final: 0.7182 (pt) REVERT: B 1862 ILE cc_start: 0.9343 (pt) cc_final: 0.9061 (tt) REVERT: B 2101 MET cc_start: 0.8986 (ttp) cc_final: 0.8661 (tmm) REVERT: B 2138 LEU cc_start: 0.9553 (tp) cc_final: 0.9144 (pp) REVERT: B 2166 LEU cc_start: 0.9385 (tt) cc_final: 0.9184 (tt) REVERT: B 2228 MET cc_start: 0.8895 (ttp) cc_final: 0.8581 (tmm) REVERT: B 2256 TYR cc_start: 0.9026 (t80) cc_final: 0.8749 (t80) REVERT: B 2360 LYS cc_start: 0.9209 (tppp) cc_final: 0.8946 (tppt) REVERT: B 2441 HIS cc_start: 0.7628 (t70) cc_final: 0.7383 (t70) REVERT: B 3663 LEU cc_start: 0.7000 (OUTLIER) cc_final: 0.6359 (mp) REVERT: B 3665 GLU cc_start: 0.8026 (tp30) cc_final: 0.7804 (pm20) REVERT: B 3758 MET cc_start: 0.9075 (mmm) cc_final: 0.8386 (tpt) REVERT: B 3768 SER cc_start: 0.8799 (m) cc_final: 0.8588 (p) REVERT: B 3805 LEU cc_start: 0.9242 (OUTLIER) cc_final: 0.8965 (pp) REVERT: B 3875 MET cc_start: 0.8900 (mmm) cc_final: 0.8261 (mmm) REVERT: B 4001 MET cc_start: 0.9376 (mmt) cc_final: 0.8692 (mmm) REVERT: B 4034 ASN cc_start: 0.8936 (t160) cc_final: 0.8569 (t0) REVERT: B 4057 MET cc_start: 0.9210 (ttt) cc_final: 0.8787 (tpp) REVERT: B 4097 MET cc_start: 0.8878 (mmp) cc_final: 0.8270 (mmm) REVERT: B 4101 LYS cc_start: 0.9065 (mmtt) cc_final: 0.8805 (mmtp) REVERT: B 4107 GLU cc_start: 0.9339 (mt-10) cc_final: 0.8897 (mp0) REVERT: B 4172 GLU cc_start: 0.9228 (tp30) cc_final: 0.8743 (pp20) REVERT: B 4184 MET cc_start: 0.9012 (tmt) cc_final: 0.8437 (tpp) REVERT: B 4631 PHE cc_start: 0.8092 (t80) cc_final: 0.7780 (t80) REVERT: B 4686 LEU cc_start: 0.9050 (tp) cc_final: 0.8734 (tt) REVERT: B 4704 LEU cc_start: 0.9609 (tt) cc_final: 0.9369 (mt) REVERT: B 4743 MET cc_start: 0.8217 (mtm) cc_final: 0.7768 (mtm) REVERT: B 4790 LEU cc_start: 0.9422 (mt) cc_final: 0.9187 (pp) REVERT: B 4800 LEU cc_start: 0.9603 (mp) cc_final: 0.9239 (tt) REVERT: B 4836 GLN cc_start: 0.8924 (mt0) cc_final: 0.8467 (mp10) REVERT: B 4876 CYS cc_start: 0.7925 (m) cc_final: 0.7714 (t) REVERT: B 4926 VAL cc_start: 0.9631 (t) cc_final: 0.9272 (t) REVERT: B 4948 GLU cc_start: 0.8975 (tp30) cc_final: 0.8691 (tm-30) REVERT: B 4952 GLU cc_start: 0.8463 (tm-30) cc_final: 0.8201 (tm-30) REVERT: B 4957 LYS cc_start: 0.8666 (OUTLIER) cc_final: 0.7959 (tppt) REVERT: B 4989 MET cc_start: 0.8757 (tmt) cc_final: 0.8314 (tmm) REVERT: B 4993 MET cc_start: 0.8222 (mtm) cc_final: 0.7467 (mtm) REVERT: B 5020 ASP cc_start: 0.8514 (t70) cc_final: 0.8303 (t0) REVERT: B 5027 CYS cc_start: 0.7533 (p) cc_final: 0.7169 (p) REVERT: E 79 GLN cc_start: 0.9240 (tt0) cc_final: 0.8818 (tp-100) REVERT: E 177 GLU cc_start: 0.8683 (mt-10) cc_final: 0.8331 (tm-30) REVERT: E 192 ASP cc_start: 0.8412 (p0) cc_final: 0.8157 (p0) REVERT: E 316 PHE cc_start: 0.9366 (m-80) cc_final: 0.8952 (m-80) REVERT: E 359 TYR cc_start: 0.8627 (p90) cc_final: 0.8284 (p90) REVERT: E 410 LEU cc_start: 0.9459 (tp) cc_final: 0.9170 (tt) REVERT: E 463 GLU cc_start: 0.9022 (tp30) cc_final: 0.8399 (tp30) REVERT: E 506 TYR cc_start: 0.8986 (m-80) cc_final: 0.8715 (m-10) REVERT: E 519 VAL cc_start: 0.9532 (t) cc_final: 0.9265 (p) REVERT: E 667 MET cc_start: 0.7845 (tpt) cc_final: 0.7524 (tpt) REVERT: E 961 MET cc_start: 0.6870 (mmp) cc_final: 0.6261 (mmt) REVERT: E 1074 ILE cc_start: 0.9587 (mt) cc_final: 0.9301 (tp) REVERT: E 1081 TYR cc_start: 0.8902 (m-80) cc_final: 0.8660 (m-80) REVERT: E 1216 ILE cc_start: 0.8261 (mp) cc_final: 0.8011 (mm) REVERT: E 1600 LEU cc_start: 0.7840 (OUTLIER) cc_final: 0.7426 (pt) REVERT: E 1812 LEU cc_start: 0.9402 (tt) cc_final: 0.9024 (tp) REVERT: E 1861 GLN cc_start: 0.9410 (tp-100) cc_final: 0.9159 (tm-30) REVERT: E 1862 ILE cc_start: 0.9333 (pt) cc_final: 0.9006 (tt) REVERT: E 2101 MET cc_start: 0.8999 (ttp) cc_final: 0.8690 (tmm) REVERT: E 2138 LEU cc_start: 0.9553 (tp) cc_final: 0.9170 (pp) REVERT: E 2228 MET cc_start: 0.8916 (ttp) cc_final: 0.8653 (tmm) REVERT: E 2256 TYR cc_start: 0.9068 (t80) cc_final: 0.8760 (t80) REVERT: E 2360 LYS cc_start: 0.9270 (tppp) cc_final: 0.9010 (tppt) REVERT: E 2441 HIS cc_start: 0.7644 (t70) cc_final: 0.7396 (t70) REVERT: E 3663 LEU cc_start: 0.6917 (OUTLIER) cc_final: 0.6268 (mp) REVERT: E 3665 GLU cc_start: 0.8063 (tp30) cc_final: 0.7837 (pm20) REVERT: E 3758 MET cc_start: 0.9075 (mmm) cc_final: 0.8351 (tpt) REVERT: E 3768 SER cc_start: 0.8696 (m) cc_final: 0.8484 (p) REVERT: E 3805 LEU cc_start: 0.9242 (OUTLIER) cc_final: 0.8930 (pp) REVERT: E 3875 MET cc_start: 0.8911 (mmm) cc_final: 0.8262 (mmm) REVERT: E 4001 MET cc_start: 0.9352 (mmt) cc_final: 0.9007 (mmm) REVERT: E 4034 ASN cc_start: 0.8936 (t160) cc_final: 0.8552 (t0) REVERT: E 4057 MET cc_start: 0.9204 (ttt) cc_final: 0.8930 (tpp) REVERT: E 4097 MET cc_start: 0.8887 (mmp) cc_final: 0.8289 (mmm) REVERT: E 4101 LYS cc_start: 0.9081 (mmtt) cc_final: 0.8832 (mmtp) REVERT: E 4107 GLU cc_start: 0.9355 (mt-10) cc_final: 0.8904 (mp0) REVERT: E 4172 GLU cc_start: 0.9205 (tp30) cc_final: 0.8770 (pp20) REVERT: E 4184 MET cc_start: 0.8969 (tmt) cc_final: 0.8473 (tpp) REVERT: E 4631 PHE cc_start: 0.8207 (t80) cc_final: 0.7927 (t80) REVERT: E 4686 LEU cc_start: 0.9018 (tp) cc_final: 0.8699 (tt) REVERT: E 4704 LEU cc_start: 0.9566 (tt) cc_final: 0.9354 (mt) REVERT: E 4743 MET cc_start: 0.8226 (mtm) cc_final: 0.7784 (mtm) REVERT: E 4790 LEU cc_start: 0.9452 (mt) cc_final: 0.9206 (pp) REVERT: E 4800 LEU cc_start: 0.9602 (mp) cc_final: 0.9215 (tt) REVERT: E 4836 GLN cc_start: 0.8983 (mt0) cc_final: 0.8632 (mp10) REVERT: E 4924 VAL cc_start: 0.9351 (m) cc_final: 0.9112 (p) REVERT: E 4952 GLU cc_start: 0.8425 (tm-30) cc_final: 0.8190 (tm-30) REVERT: E 4981 GLU cc_start: 0.8612 (mm-30) cc_final: 0.8402 (mm-30) REVERT: E 4989 MET cc_start: 0.8767 (tmt) cc_final: 0.8267 (tmm) REVERT: E 4993 MET cc_start: 0.8293 (mtm) cc_final: 0.7627 (mtm) REVERT: E 5027 CYS cc_start: 0.7353 (p) cc_final: 0.6930 (p) REVERT: I 79 GLN cc_start: 0.9277 (tt0) cc_final: 0.8949 (tp-100) REVERT: I 177 GLU cc_start: 0.8675 (mt-10) cc_final: 0.8323 (tm-30) REVERT: I 192 ASP cc_start: 0.8452 (p0) cc_final: 0.8184 (p0) REVERT: I 263 GLU cc_start: 0.8601 (mt-10) cc_final: 0.7815 (tm-30) REVERT: I 316 PHE cc_start: 0.9358 (m-80) cc_final: 0.8923 (m-80) REVERT: I 359 TYR cc_start: 0.8604 (p90) cc_final: 0.8262 (p90) REVERT: I 410 LEU cc_start: 0.9468 (tp) cc_final: 0.9193 (tt) REVERT: I 463 GLU cc_start: 0.9031 (tp30) cc_final: 0.8573 (tp30) REVERT: I 506 TYR cc_start: 0.9019 (m-80) cc_final: 0.8724 (m-10) REVERT: I 519 VAL cc_start: 0.9521 (t) cc_final: 0.9240 (p) REVERT: I 637 LEU cc_start: 0.9263 (mt) cc_final: 0.9015 (mt) REVERT: I 667 MET cc_start: 0.7928 (tpt) cc_final: 0.7623 (tpt) REVERT: I 961 MET cc_start: 0.7258 (mmp) cc_final: 0.6583 (mmt) REVERT: I 1074 ILE cc_start: 0.9609 (mt) cc_final: 0.9264 (tp) REVERT: I 1081 TYR cc_start: 0.8965 (m-80) cc_final: 0.8625 (m-80) REVERT: I 1600 LEU cc_start: 0.7876 (OUTLIER) cc_final: 0.7068 (pt) REVERT: I 1813 ARG cc_start: 0.9191 (ptm-80) cc_final: 0.8893 (ttp-110) REVERT: I 1862 ILE cc_start: 0.9346 (pt) cc_final: 0.9066 (tt) REVERT: I 2101 MET cc_start: 0.9002 (ttp) cc_final: 0.8664 (tmm) REVERT: I 2138 LEU cc_start: 0.9547 (tp) cc_final: 0.9163 (pp) REVERT: I 2228 MET cc_start: 0.8928 (ttp) cc_final: 0.8563 (tmm) REVERT: I 2256 TYR cc_start: 0.9031 (t80) cc_final: 0.8755 (t80) REVERT: I 2360 LYS cc_start: 0.9264 (tppp) cc_final: 0.8950 (mmtm) REVERT: I 2441 HIS cc_start: 0.7621 (t70) cc_final: 0.7368 (t70) REVERT: I 3663 LEU cc_start: 0.6973 (OUTLIER) cc_final: 0.6368 (mp) REVERT: I 3665 GLU cc_start: 0.8040 (tp30) cc_final: 0.7801 (pm20) REVERT: I 3758 MET cc_start: 0.9130 (mmm) cc_final: 0.8385 (tpt) REVERT: I 3768 SER cc_start: 0.8762 (m) cc_final: 0.8546 (p) REVERT: I 3805 LEU cc_start: 0.9236 (OUTLIER) cc_final: 0.8976 (pp) REVERT: I 3875 MET cc_start: 0.8897 (mmm) cc_final: 0.8263 (mmm) REVERT: I 3897 ASN cc_start: 0.8335 (t0) cc_final: 0.7853 (t0) REVERT: I 4001 MET cc_start: 0.9389 (mmt) cc_final: 0.8718 (mmm) REVERT: I 4034 ASN cc_start: 0.8947 (t160) cc_final: 0.8604 (t0) REVERT: I 4057 MET cc_start: 0.9199 (ttt) cc_final: 0.8837 (tpp) REVERT: I 4097 MET cc_start: 0.8863 (mmp) cc_final: 0.8264 (mmm) REVERT: I 4101 LYS cc_start: 0.9035 (mmtt) cc_final: 0.8756 (mmtp) REVERT: I 4107 GLU cc_start: 0.9328 (mt-10) cc_final: 0.8898 (mp0) REVERT: I 4161 ARG cc_start: 0.9330 (mmt180) cc_final: 0.9060 (tpp80) REVERT: I 4172 GLU cc_start: 0.9234 (tp30) cc_final: 0.8729 (pp20) REVERT: I 4184 MET cc_start: 0.9027 (tmt) cc_final: 0.8443 (tpp) REVERT: I 4631 PHE cc_start: 0.8051 (t80) cc_final: 0.7763 (t80) REVERT: I 4686 LEU cc_start: 0.8983 (tp) cc_final: 0.8752 (tt) REVERT: I 4704 LEU cc_start: 0.9604 (tt) cc_final: 0.9386 (mt) REVERT: I 4743 MET cc_start: 0.8263 (mtm) cc_final: 0.7797 (mtm) REVERT: I 4790 LEU cc_start: 0.9427 (mt) cc_final: 0.9197 (pp) REVERT: I 4800 LEU cc_start: 0.9625 (mp) cc_final: 0.9277 (tt) REVERT: I 4836 GLN cc_start: 0.8958 (mt0) cc_final: 0.8529 (mp10) REVERT: I 4876 CYS cc_start: 0.7892 (m) cc_final: 0.7687 (t) REVERT: I 4948 GLU cc_start: 0.8983 (tp30) cc_final: 0.8722 (tm-30) REVERT: I 4952 GLU cc_start: 0.8491 (tm-30) cc_final: 0.8236 (tm-30) REVERT: I 4957 LYS cc_start: 0.8629 (OUTLIER) cc_final: 0.8005 (tppt) REVERT: I 4989 MET cc_start: 0.8730 (tmt) cc_final: 0.8344 (tmm) REVERT: I 4993 MET cc_start: 0.8307 (mtm) cc_final: 0.7645 (mtm) REVERT: I 5020 ASP cc_start: 0.8487 (t70) cc_final: 0.8286 (t0) REVERT: I 5027 CYS cc_start: 0.7612 (p) cc_final: 0.7186 (p) REVERT: G 79 GLN cc_start: 0.9229 (tt0) cc_final: 0.8975 (tp-100) REVERT: G 177 GLU cc_start: 0.8637 (mt-10) cc_final: 0.8344 (tm-30) REVERT: G 192 ASP cc_start: 0.8515 (p0) cc_final: 0.8189 (p0) REVERT: G 316 PHE cc_start: 0.9352 (m-80) cc_final: 0.8970 (m-80) REVERT: G 359 TYR cc_start: 0.8565 (p90) cc_final: 0.8315 (p90) REVERT: G 410 LEU cc_start: 0.9449 (tp) cc_final: 0.9163 (tt) REVERT: G 463 GLU cc_start: 0.8999 (tp30) cc_final: 0.8433 (tp30) REVERT: G 506 TYR cc_start: 0.9037 (m-80) cc_final: 0.8743 (m-10) REVERT: G 519 VAL cc_start: 0.9524 (t) cc_final: 0.9246 (p) REVERT: G 667 MET cc_start: 0.7938 (tpt) cc_final: 0.7622 (tpt) REVERT: G 961 MET cc_start: 0.7282 (mmp) cc_final: 0.6560 (mmt) REVERT: G 1074 ILE cc_start: 0.9577 (mt) cc_final: 0.9267 (tp) REVERT: G 1081 TYR cc_start: 0.8930 (m-80) cc_final: 0.8683 (m-80) REVERT: G 1600 LEU cc_start: 0.7913 (OUTLIER) cc_final: 0.7433 (pt) REVERT: G 1812 LEU cc_start: 0.9375 (tt) cc_final: 0.8994 (tp) REVERT: G 1861 GLN cc_start: 0.9418 (tp-100) cc_final: 0.9177 (tm-30) REVERT: G 1862 ILE cc_start: 0.9334 (pt) cc_final: 0.9010 (tt) REVERT: G 2101 MET cc_start: 0.8950 (ttp) cc_final: 0.8693 (tmm) REVERT: G 2120 MET cc_start: 0.9396 (mtp) cc_final: 0.9187 (mpp) REVERT: G 2138 LEU cc_start: 0.9557 (tp) cc_final: 0.9188 (pp) REVERT: G 2198 MET cc_start: 0.9403 (mmp) cc_final: 0.8923 (tpp) REVERT: G 2228 MET cc_start: 0.8865 (ttp) cc_final: 0.8663 (tmm) REVERT: G 2256 TYR cc_start: 0.9053 (t80) cc_final: 0.8755 (t80) REVERT: G 2441 HIS cc_start: 0.7620 (t70) cc_final: 0.7372 (t70) REVERT: G 3663 LEU cc_start: 0.6810 (OUTLIER) cc_final: 0.6183 (mp) REVERT: G 3665 GLU cc_start: 0.8118 (tp30) cc_final: 0.7834 (pm20) REVERT: G 3758 MET cc_start: 0.9118 (mmm) cc_final: 0.8274 (tpt) REVERT: G 3768 SER cc_start: 0.8692 (m) cc_final: 0.8477 (p) REVERT: G 3805 LEU cc_start: 0.9281 (OUTLIER) cc_final: 0.9029 (pp) REVERT: G 3875 MET cc_start: 0.8825 (mmm) cc_final: 0.8256 (mmm) REVERT: G 3897 ASN cc_start: 0.8434 (t0) cc_final: 0.8010 (t0) REVERT: G 3955 MET cc_start: 0.8780 (ttm) cc_final: 0.8513 (ttm) REVERT: G 4001 MET cc_start: 0.9403 (mmt) cc_final: 0.8706 (mmm) REVERT: G 4034 ASN cc_start: 0.8926 (t160) cc_final: 0.8555 (t0) REVERT: G 4057 MET cc_start: 0.9220 (ttt) cc_final: 0.8858 (tpp) REVERT: G 4097 MET cc_start: 0.8858 (mmp) cc_final: 0.8094 (tpp) REVERT: G 4101 LYS cc_start: 0.9039 (mmtt) cc_final: 0.8773 (mmtp) REVERT: G 4107 GLU cc_start: 0.9314 (mt-10) cc_final: 0.8869 (mp0) REVERT: G 4161 ARG cc_start: 0.9344 (mmt180) cc_final: 0.9115 (tpp80) REVERT: G 4172 GLU cc_start: 0.9220 (tp30) cc_final: 0.8749 (pp20) REVERT: G 4184 MET cc_start: 0.8946 (tmt) cc_final: 0.8379 (tpp) REVERT: G 4631 PHE cc_start: 0.8115 (t80) cc_final: 0.7887 (t80) REVERT: G 4686 LEU cc_start: 0.9085 (tp) cc_final: 0.8850 (tt) REVERT: G 4743 MET cc_start: 0.8292 (mtm) cc_final: 0.7758 (mtm) REVERT: G 4790 LEU cc_start: 0.9455 (mt) cc_final: 0.9236 (pp) REVERT: G 4800 LEU cc_start: 0.9595 (mp) cc_final: 0.9237 (tt) REVERT: G 4836 GLN cc_start: 0.8965 (mt0) cc_final: 0.8678 (mp10) REVERT: G 4948 GLU cc_start: 0.9010 (tp30) cc_final: 0.8760 (tm-30) REVERT: G 4952 GLU cc_start: 0.8529 (tm-30) cc_final: 0.8241 (tm-30) REVERT: G 4957 LYS cc_start: 0.8711 (OUTLIER) cc_final: 0.7978 (tppt) REVERT: G 4981 GLU cc_start: 0.8483 (mm-30) cc_final: 0.8277 (mm-30) REVERT: G 4989 MET cc_start: 0.8659 (tmt) cc_final: 0.8213 (tmm) REVERT: G 4993 MET cc_start: 0.8341 (mtm) cc_final: 0.7796 (mtm) REVERT: G 5027 CYS cc_start: 0.7527 (p) cc_final: 0.7006 (p) outliers start: 49 outliers final: 17 residues processed: 2286 average time/residue: 1.0302 time to fit residues: 4083.3419 Evaluate side-chains 1238 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 32 poor density : 1206 time to evaluate : 7.969 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 33 optimal weight: 7.9990 chunk 30 optimal weight: 20.0000 chunk 16 optimal weight: 20.0000 chunk 10 optimal weight: 20.0000 chunk 20 optimal weight: 20.0000 chunk 31 optimal weight: 40.0000 chunk 12 optimal weight: 20.0000 chunk 19 optimal weight: 8.9990 chunk 23 optimal weight: 9.9990 chunk 36 optimal weight: 10.0000 chunk 11 optimal weight: 40.0000 overall best weight: 11.3994 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 43 ASN A 43 ASN A 87 HIS H 43 ASN H 87 HIS J 43 ASN J 87 HIS B 57 ASN B 84 ASN ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 138 GLN ** B 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 495 ASN ** B 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 593 HIS ** B 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 797 HIS B 921 ASN ** B1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1220 GLN B1254 HIS B1598 GLN ** B1679 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1702 HIS ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1941 ASN ** B2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2007 ASN B2011 HIS ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2169 GLN B2291 GLN B2349 ASN B2858 GLN B2933 ASN ** B3771 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B3781 GLN ** B3809 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B3830 GLN ** B3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B3950 ASN ** B4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4054 ASN B4142 ASN ** B4153 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4209 GLN ** B4553 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4574 ASN ** B4650 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B4728 HIS B4803 HIS ** B4806 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4812 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B4886 HIS B5015 GLN B5031 GLN E 57 ASN E 84 ASN ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 113 HIS E 138 GLN ** E 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 495 ASN E 520 ASN ** E 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 797 HIS E 921 ASN ** E1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1220 GLN E1254 HIS E1598 GLN ** E1679 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1702 HIS ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2007 ASN E2011 HIS ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2169 GLN E2291 GLN E2349 ASN E2858 GLN E2933 ASN ** E3771 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E3781 GLN ** E3809 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3830 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E3950 ASN E3960 GLN E3994 HIS ** E4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E4054 ASN E4142 ASN ** E4153 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E4209 GLN ** E4553 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E4574 ASN ** E4650 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E4728 HIS E4803 HIS ** E4806 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4812 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E4886 HIS ** E4933 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E5015 GLN E5031 GLN I 57 ASN I 84 ASN I 111 HIS I 113 HIS I 138 GLN ** I 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 495 ASN ** I 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 593 HIS ** I 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 797 HIS I 921 ASN ** I1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1220 GLN I1254 HIS I1598 GLN ** I1679 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I1702 HIS ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1941 ASN I2007 ASN I2011 HIS ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I2169 GLN I2291 GLN I2349 ASN I2858 GLN I2933 ASN ** I3771 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I3781 GLN ** I3809 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I3830 GLN ** I3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I3950 ASN I3960 GLN ** I4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4054 ASN I4142 ASN ** I4153 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I4209 GLN ** I4553 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I4574 ASN ** I4650 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I4728 HIS I4803 HIS ** I4806 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4812 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I4886 HIS I5015 GLN I5031 GLN G 57 ASN G 84 ASN G 111 HIS G 113 HIS ** G 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 495 ASN G 520 ASN ** G 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 593 HIS ** G 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 797 HIS G 921 ASN ** G1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1220 GLN G1254 HIS G1598 GLN ** G1679 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G1702 HIS ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G2007 ASN G2011 HIS ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G2169 GLN G2291 GLN G2349 ASN G2858 GLN G2933 ASN ** G3771 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G3781 GLN ** G3809 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G3830 GLN ** G3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G3950 ASN G4054 ASN ** G4153 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4209 GLN ** G4553 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4574 ASN ** G4650 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G4728 HIS G4803 HIS ** G4806 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4886 HIS G5015 GLN G5031 GLN Total number of N/Q/H flips: 135 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8181 moved from start: 0.3528 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.010 0.161 123720 Z= 0.669 Angle : 1.117 13.002 168736 Z= 0.573 Chirality : 0.050 0.240 19720 Planarity : 0.008 0.096 22200 Dihedral : 7.193 73.643 18292 Min Nonbonded Distance : 1.990 Molprobity Statistics. All-atom Clashscore : 23.10 Ramachandran Plot: Outliers : 0.34 % Allowed : 12.41 % Favored : 87.25 % Rotamer: Outliers : 0.30 % Allowed : 5.25 % Favored : 94.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 3.05 % Twisted General : 0.33 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.29 (0.07), residues: 13356 helix: -1.39 (0.06), residues: 5800 sheet: -2.35 (0.15), residues: 1088 loop : -2.94 (0.07), residues: 6468 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.049 0.004 TRP E 356 HIS 0.018 0.003 HIS E3667 PHE 0.043 0.004 PHE E5022 TYR 0.049 0.003 TYR E1712 ARG 0.017 0.001 ARG I 869 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26712 Ramachandran restraints generated. 13356 Oldfield, 0 Emsley, 13356 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26712 Ramachandran restraints generated. 13356 Oldfield, 0 Emsley, 13356 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1145 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 31 poor density : 1114 time to evaluate : 9.062 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: F 44 LYS cc_start: 0.9544 (tttm) cc_final: 0.9343 (mmmm) REVERT: F 47 LYS cc_start: 0.9313 (mppt) cc_final: 0.8972 (mmtm) REVERT: F 103 LEU cc_start: 0.9127 (tp) cc_final: 0.8903 (tt) REVERT: A 47 LYS cc_start: 0.9419 (mppt) cc_final: 0.9111 (mmtm) REVERT: H 47 LYS cc_start: 0.9417 (mppt) cc_final: 0.9190 (mmtm) REVERT: J 29 MET cc_start: 0.8597 (tpp) cc_final: 0.8036 (tpt) REVERT: J 47 LYS cc_start: 0.9380 (mppt) cc_final: 0.9162 (mmtm) REVERT: J 103 LEU cc_start: 0.9130 (tp) cc_final: 0.8918 (tt) REVERT: B 81 MET cc_start: 0.8979 (tmm) cc_final: 0.8700 (tmm) REVERT: B 192 ASP cc_start: 0.8542 (p0) cc_final: 0.8307 (p0) REVERT: B 316 PHE cc_start: 0.9503 (m-80) cc_final: 0.9276 (m-80) REVERT: B 323 LEU cc_start: 0.7645 (pp) cc_final: 0.7317 (tt) REVERT: B 976 ARG cc_start: 0.8424 (mmt-90) cc_final: 0.7998 (tpt-90) REVERT: B 1074 ILE cc_start: 0.9502 (mt) cc_final: 0.9258 (tp) REVERT: B 1152 MET cc_start: 0.8462 (mtt) cc_final: 0.8077 (mtm) REVERT: B 1170 MET cc_start: 0.8140 (mmp) cc_final: 0.7919 (mmp) REVERT: B 1601 MET cc_start: 0.8813 (mmp) cc_final: 0.8531 (mmm) REVERT: B 1636 MET cc_start: 0.8568 (ppp) cc_final: 0.8291 (ppp) REVERT: B 1730 MET cc_start: 0.8759 (ppp) cc_final: 0.8216 (ppp) REVERT: B 2101 MET cc_start: 0.9272 (ttp) cc_final: 0.8949 (tmm) REVERT: B 2198 MET cc_start: 0.9348 (mmp) cc_final: 0.8861 (mmp) REVERT: B 2211 MET cc_start: 0.9356 (tmm) cc_final: 0.9002 (tmm) REVERT: B 3673 MET cc_start: 0.8759 (ttm) cc_final: 0.8375 (ttp) REVERT: B 3758 MET cc_start: 0.9160 (mmm) cc_final: 0.8946 (tpp) REVERT: B 3793 MET cc_start: 0.8679 (ttm) cc_final: 0.8417 (tpp) REVERT: B 3897 ASN cc_start: 0.9027 (t0) cc_final: 0.8815 (t0) REVERT: B 4026 MET cc_start: 0.9258 (tmm) cc_final: 0.8846 (tmm) REVERT: B 4245 MET cc_start: 0.9107 (tpp) cc_final: 0.8826 (mmt) REVERT: B 4686 LEU cc_start: 0.9276 (tp) cc_final: 0.8708 (tt) REVERT: B 4704 LEU cc_start: 0.9725 (tt) cc_final: 0.9495 (mm) REVERT: B 4741 LEU cc_start: 0.9728 (mt) cc_final: 0.9488 (mt) REVERT: B 4800 LEU cc_start: 0.9586 (mp) cc_final: 0.9285 (tt) REVERT: B 4836 GLN cc_start: 0.9120 (mt0) cc_final: 0.8544 (mp10) REVERT: B 4887 MET cc_start: 0.8815 (mtm) cc_final: 0.8159 (mtm) REVERT: B 4903 ASP cc_start: 0.9397 (m-30) cc_final: 0.8648 (t0) REVERT: B 4954 MET cc_start: 0.8977 (mmm) cc_final: 0.8638 (mmp) REVERT: B 4969 ASP cc_start: 0.9384 (t0) cc_final: 0.8859 (m-30) REVERT: B 4989 MET cc_start: 0.9018 (ttt) cc_final: 0.8715 (tmm) REVERT: B 4993 MET cc_start: 0.8602 (mtm) cc_final: 0.7843 (mtm) REVERT: E 81 MET cc_start: 0.9009 (tmm) cc_final: 0.8729 (tmm) REVERT: E 316 PHE cc_start: 0.9504 (m-80) cc_final: 0.9285 (m-80) REVERT: E 757 PHE cc_start: 0.7891 (m-10) cc_final: 0.7635 (m-10) REVERT: E 961 MET cc_start: 0.7465 (mmp) cc_final: 0.6997 (mmt) REVERT: E 976 ARG cc_start: 0.8547 (mmt-90) cc_final: 0.8173 (tpt-90) REVERT: E 1074 ILE cc_start: 0.9490 (mt) cc_final: 0.9258 (tp) REVERT: E 1152 MET cc_start: 0.8517 (mtt) cc_final: 0.8053 (mtm) REVERT: E 1170 MET cc_start: 0.8190 (mmp) cc_final: 0.7976 (mmp) REVERT: E 1601 MET cc_start: 0.8804 (mmp) cc_final: 0.8521 (mmm) REVERT: E 1636 MET cc_start: 0.8447 (ppp) cc_final: 0.8209 (ppp) REVERT: E 1730 MET cc_start: 0.8758 (ppp) cc_final: 0.8290 (ppp) REVERT: E 1865 MET cc_start: 0.9138 (mpp) cc_final: 0.8842 (mpp) REVERT: E 2101 MET cc_start: 0.9294 (ttp) cc_final: 0.8952 (tmm) REVERT: E 2198 MET cc_start: 0.9297 (mmp) cc_final: 0.8825 (mmp) REVERT: E 2211 MET cc_start: 0.9351 (tmm) cc_final: 0.9005 (tmm) REVERT: E 3673 MET cc_start: 0.8734 (ttm) cc_final: 0.8392 (ttp) REVERT: E 3793 MET cc_start: 0.8721 (tpp) cc_final: 0.8496 (tpp) REVERT: E 3897 ASN cc_start: 0.9044 (t0) cc_final: 0.8806 (t0) REVERT: E 4245 MET cc_start: 0.9106 (tpp) cc_final: 0.8809 (mmt) REVERT: E 4686 LEU cc_start: 0.9277 (tp) cc_final: 0.8807 (tt) REVERT: E 4704 LEU cc_start: 0.9708 (tt) cc_final: 0.9339 (mt) REVERT: E 4741 LEU cc_start: 0.9725 (mt) cc_final: 0.9499 (mt) REVERT: E 4800 LEU cc_start: 0.9589 (mp) cc_final: 0.9264 (tt) REVERT: E 4836 GLN cc_start: 0.9150 (mt0) cc_final: 0.8632 (mp10) REVERT: E 4887 MET cc_start: 0.8990 (mtm) cc_final: 0.8359 (mtm) REVERT: E 4954 MET cc_start: 0.9058 (mmm) cc_final: 0.8739 (mmp) REVERT: E 4969 ASP cc_start: 0.9442 (t0) cc_final: 0.8874 (m-30) REVERT: E 4989 MET cc_start: 0.9016 (ttt) cc_final: 0.8692 (tmm) REVERT: E 4993 MET cc_start: 0.8619 (mtm) cc_final: 0.7812 (mtm) REVERT: E 5036 LEU cc_start: 0.8764 (tp) cc_final: 0.8413 (tp) REVERT: I 81 MET cc_start: 0.8995 (tmm) cc_final: 0.8744 (tmm) REVERT: I 316 PHE cc_start: 0.9509 (m-80) cc_final: 0.9282 (m-80) REVERT: I 323 LEU cc_start: 0.7570 (pp) cc_final: 0.7178 (tt) REVERT: I 976 ARG cc_start: 0.8414 (mmt-90) cc_final: 0.8007 (tpt-90) REVERT: I 1074 ILE cc_start: 0.9508 (mt) cc_final: 0.9255 (tp) REVERT: I 1152 MET cc_start: 0.8466 (mtt) cc_final: 0.8083 (mtm) REVERT: I 1170 MET cc_start: 0.8125 (mmp) cc_final: 0.7904 (mmp) REVERT: I 1260 MET cc_start: 0.8618 (mmm) cc_final: 0.8158 (mmm) REVERT: I 1601 MET cc_start: 0.8808 (mmp) cc_final: 0.8526 (mmm) REVERT: I 1636 MET cc_start: 0.8611 (ppp) cc_final: 0.8351 (ppp) REVERT: I 1730 MET cc_start: 0.8754 (ppp) cc_final: 0.8211 (ppp) REVERT: I 2101 MET cc_start: 0.9273 (ttp) cc_final: 0.8960 (tmm) REVERT: I 2198 MET cc_start: 0.9351 (mmp) cc_final: 0.8886 (mmp) REVERT: I 2211 MET cc_start: 0.9348 (tmm) cc_final: 0.9000 (tmm) REVERT: I 2358 ILE cc_start: 0.9436 (pt) cc_final: 0.9143 (tp) REVERT: I 3673 MET cc_start: 0.8821 (ttm) cc_final: 0.8400 (ttp) REVERT: I 3758 MET cc_start: 0.9226 (mmm) cc_final: 0.9005 (tpp) REVERT: I 3793 MET cc_start: 0.8752 (tpp) cc_final: 0.8498 (tpp) REVERT: I 4026 MET cc_start: 0.9238 (tmm) cc_final: 0.8857 (tmm) REVERT: I 4097 MET cc_start: 0.8975 (mmp) cc_final: 0.8748 (mmm) REVERT: I 4245 MET cc_start: 0.9111 (tpp) cc_final: 0.8835 (mmt) REVERT: I 4704 LEU cc_start: 0.9722 (tt) cc_final: 0.9461 (mm) REVERT: I 4741 LEU cc_start: 0.9728 (mt) cc_final: 0.9487 (mt) REVERT: I 4800 LEU cc_start: 0.9588 (mp) cc_final: 0.9289 (tt) REVERT: I 4836 GLN cc_start: 0.9072 (mt0) cc_final: 0.8533 (mp10) REVERT: I 4864 ASN cc_start: 0.7836 (m110) cc_final: 0.7576 (m110) REVERT: I 4969 ASP cc_start: 0.9371 (t0) cc_final: 0.8836 (m-30) REVERT: I 4989 MET cc_start: 0.9034 (ttt) cc_final: 0.8729 (tmm) REVERT: I 4993 MET cc_start: 0.8592 (mtm) cc_final: 0.7886 (mtm) REVERT: G 81 MET cc_start: 0.9028 (tmm) cc_final: 0.8728 (tmm) REVERT: G 961 MET cc_start: 0.7498 (mmp) cc_final: 0.7061 (mmt) REVERT: G 976 ARG cc_start: 0.8448 (mmt-90) cc_final: 0.8178 (tpt-90) REVERT: G 1074 ILE cc_start: 0.9487 (mt) cc_final: 0.9238 (tp) REVERT: G 1152 MET cc_start: 0.8469 (mtt) cc_final: 0.8072 (mtm) REVERT: G 1170 MET cc_start: 0.8144 (mmp) cc_final: 0.7936 (mmp) REVERT: G 1601 MET cc_start: 0.8810 (mmp) cc_final: 0.8538 (mmm) REVERT: G 1636 MET cc_start: 0.8539 (ppp) cc_final: 0.8285 (ppp) REVERT: G 1730 MET cc_start: 0.8729 (ppp) cc_final: 0.8259 (ppp) REVERT: G 1865 MET cc_start: 0.9138 (mpp) cc_final: 0.8859 (mpp) REVERT: G 2101 MET cc_start: 0.9251 (ttp) cc_final: 0.8944 (tmm) REVERT: G 2198 MET cc_start: 0.9398 (mmp) cc_final: 0.8927 (mmm) REVERT: G 2211 MET cc_start: 0.9377 (tmm) cc_final: 0.9028 (tmm) REVERT: G 2358 ILE cc_start: 0.9470 (pt) cc_final: 0.9177 (tp) REVERT: G 3793 MET cc_start: 0.8693 (ttm) cc_final: 0.8409 (tpp) REVERT: G 3955 MET cc_start: 0.8984 (ttm) cc_final: 0.8772 (ttm) REVERT: G 4026 MET cc_start: 0.9183 (tmm) cc_final: 0.8850 (tmm) REVERT: G 4101 LYS cc_start: 0.8874 (mmtt) cc_final: 0.8656 (mmtm) REVERT: G 4165 GLU cc_start: 0.8930 (mm-30) cc_final: 0.8701 (mm-30) REVERT: G 4231 MET cc_start: 0.9403 (mmt) cc_final: 0.9179 (mmm) REVERT: G 4245 MET cc_start: 0.9076 (tpp) cc_final: 0.8786 (mmt) REVERT: G 4741 LEU cc_start: 0.9731 (mt) cc_final: 0.9505 (mt) REVERT: G 4800 LEU cc_start: 0.9593 (mp) cc_final: 0.9307 (tt) REVERT: G 4836 GLN cc_start: 0.9140 (mt0) cc_final: 0.8607 (mp10) REVERT: G 4954 MET cc_start: 0.9118 (mmm) cc_final: 0.8830 (mmp) REVERT: G 4969 ASP cc_start: 0.9416 (t0) cc_final: 0.8865 (m-30) REVERT: G 4989 MET cc_start: 0.9022 (ttt) cc_final: 0.8616 (tmm) REVERT: G 4993 MET cc_start: 0.8602 (mtm) cc_final: 0.8051 (mtm) outliers start: 31 outliers final: 8 residues processed: 1145 average time/residue: 1.0431 time to fit residues: 2123.2162 Evaluate side-chains 837 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 829 time to evaluate : 8.764 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 30 optimal weight: 20.0000 chunk 24 optimal weight: 0.9990 chunk 10 optimal weight: 20.0000 chunk 36 optimal weight: 3.9990 chunk 39 optimal weight: 9.9990 chunk 32 optimal weight: 5.9990 chunk 12 optimal weight: 6.9990 chunk 29 optimal weight: 8.9990 chunk 35 optimal weight: 5.9990 chunk 27 optimal weight: 8.9990 chunk 18 optimal weight: 0.0980 overall best weight: 3.4188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 87 HIS ** B 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 111 HIS B 113 HIS ** B 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 520 ASN ** B 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1158 ASN B1679 ASN ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B2005 GLN ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3771 HIS ** B3781 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3809 ASN B3960 GLN ** B4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4037 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4153 HIS B4201 ASN B4250 GLN B4553 ASN B4803 HIS B4806 ASN ** E 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 111 HIS ** E 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 597 HIS E 624 ASN ** E 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1679 ASN ** E1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E2005 GLN ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3771 HIS ** E3781 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3809 ASN E3830 GLN E4153 HIS E4201 ASN E4250 GLN E4553 ASN E4803 HIS E4806 ASN ** E4933 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E4973 HIS ** I 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 520 ASN ** I 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I1679 ASN ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I2005 GLN ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I3771 HIS ** I3781 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I3809 ASN ** I4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4037 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I4153 HIS I4201 ASN I4250 GLN I4553 ASN I4691 GLN I4803 HIS I4806 ASN I4973 HIS ** G 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G1158 ASN G1679 ASN ** G1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G2005 GLN ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G3771 HIS ** G3781 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G3809 ASN G4020 GLN ** G4037 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4142 ASN G4153 HIS G4201 ASN G4250 GLN G4553 ASN G4691 GLN G4803 HIS G4806 ASN Total number of N/Q/H flips: 58 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8096 moved from start: 0.3513 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.079 123720 Z= 0.255 Angle : 0.697 11.055 168736 Z= 0.355 Chirality : 0.040 0.191 19720 Planarity : 0.005 0.084 22200 Dihedral : 6.404 86.196 18292 Min Nonbonded Distance : 1.987 Molprobity Statistics. All-atom Clashscore : 14.36 Ramachandran Plot: Outliers : 0.15 % Allowed : 9.87 % Favored : 89.98 % Rotamer: Outliers : 0.08 % Allowed : 2.80 % Favored : 97.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 3.20 % Twisted General : 0.30 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.34 (0.07), residues: 13356 helix: -0.34 (0.07), residues: 5788 sheet: -1.98 (0.15), residues: 1060 loop : -2.68 (0.07), residues: 6508 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP B 356 HIS 0.009 0.001 HIS E 597 PHE 0.025 0.002 PHE B2797 TYR 0.018 0.002 TYR I4883 ARG 0.009 0.001 ARG B4215 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26712 Ramachandran restraints generated. 13356 Oldfield, 0 Emsley, 13356 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26712 Ramachandran restraints generated. 13356 Oldfield, 0 Emsley, 13356 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1200 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 1192 time to evaluate : 10.429 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: F 29 MET cc_start: 0.7780 (tpt) cc_final: 0.7388 (tpt) REVERT: F 36 PHE cc_start: 0.8754 (p90) cc_final: 0.8454 (p90) REVERT: F 47 LYS cc_start: 0.9339 (mppt) cc_final: 0.9037 (mmtm) REVERT: F 103 LEU cc_start: 0.9038 (tp) cc_final: 0.8714 (tt) REVERT: A 36 PHE cc_start: 0.8701 (p90) cc_final: 0.8361 (p90) REVERT: A 47 LYS cc_start: 0.9367 (mppt) cc_final: 0.8995 (mmtm) REVERT: A 103 LEU cc_start: 0.8617 (tt) cc_final: 0.8228 (tt) REVERT: H 29 MET cc_start: 0.7993 (tpt) cc_final: 0.7545 (tpt) REVERT: H 36 PHE cc_start: 0.8824 (p90) cc_final: 0.8398 (p90) REVERT: H 44 LYS cc_start: 0.9369 (mmtm) cc_final: 0.9126 (mmmm) REVERT: H 47 LYS cc_start: 0.9433 (mppt) cc_final: 0.9086 (mmtm) REVERT: H 103 LEU cc_start: 0.8654 (tt) cc_final: 0.8264 (tt) REVERT: J 29 MET cc_start: 0.8842 (tpp) cc_final: 0.8496 (tpt) REVERT: J 34 LYS cc_start: 0.9053 (mmtm) cc_final: 0.8718 (mmtt) REVERT: J 36 PHE cc_start: 0.8764 (p90) cc_final: 0.8343 (p90) REVERT: J 44 LYS cc_start: 0.9338 (mmtm) cc_final: 0.9116 (mmmm) REVERT: J 47 LYS cc_start: 0.9418 (mppt) cc_final: 0.9064 (mmtm) REVERT: J 103 LEU cc_start: 0.9036 (tp) cc_final: 0.8725 (tt) REVERT: B 81 MET cc_start: 0.9076 (tmm) cc_final: 0.8667 (tmm) REVERT: B 192 ASP cc_start: 0.8513 (p0) cc_final: 0.8180 (p0) REVERT: B 316 PHE cc_start: 0.9411 (m-80) cc_final: 0.9071 (m-80) REVERT: B 403 MET cc_start: 0.8912 (mmm) cc_final: 0.8676 (mmm) REVERT: B 667 MET cc_start: 0.6935 (tpt) cc_final: 0.6573 (tpt) REVERT: B 757 PHE cc_start: 0.7759 (m-10) cc_final: 0.7552 (m-10) REVERT: B 961 MET cc_start: 0.7278 (mmp) cc_final: 0.6616 (mmt) REVERT: B 1074 ILE cc_start: 0.9491 (mt) cc_final: 0.9273 (tp) REVERT: B 1081 TYR cc_start: 0.8935 (m-80) cc_final: 0.8635 (m-80) REVERT: B 1152 MET cc_start: 0.8664 (mtt) cc_final: 0.8110 (mtm) REVERT: B 1170 MET cc_start: 0.8253 (mmp) cc_final: 0.7984 (mmp) REVERT: B 1636 MET cc_start: 0.8617 (ppp) cc_final: 0.8414 (ppp) REVERT: B 1698 LEU cc_start: 0.9194 (tt) cc_final: 0.8899 (tt) REVERT: B 1730 MET cc_start: 0.8689 (ppp) cc_final: 0.8229 (ppp) REVERT: B 1844 LEU cc_start: 0.9736 (tp) cc_final: 0.9512 (tt) REVERT: B 2101 MET cc_start: 0.9294 (ttp) cc_final: 0.8929 (tmm) REVERT: B 2198 MET cc_start: 0.9449 (mmp) cc_final: 0.8740 (mmp) REVERT: B 2203 MET cc_start: 0.8701 (mmp) cc_final: 0.8496 (mmp) REVERT: B 2211 MET cc_start: 0.9374 (tmm) cc_final: 0.8982 (tmm) REVERT: B 2360 LYS cc_start: 0.9303 (mptt) cc_final: 0.8990 (mmtm) REVERT: B 4029 SER cc_start: 0.9848 (m) cc_final: 0.9573 (p) REVERT: B 4172 GLU cc_start: 0.9264 (tp30) cc_final: 0.8758 (pp20) REVERT: B 4231 MET cc_start: 0.9463 (mmm) cc_final: 0.8913 (mmm) REVERT: B 4686 LEU cc_start: 0.8937 (tp) cc_final: 0.8347 (tt) REVERT: B 4704 LEU cc_start: 0.9636 (tt) cc_final: 0.9390 (mt) REVERT: B 4741 LEU cc_start: 0.9700 (mt) cc_final: 0.9430 (mt) REVERT: B 4796 MET cc_start: 0.9226 (tpt) cc_final: 0.9018 (tpt) REVERT: B 4836 GLN cc_start: 0.8988 (mt0) cc_final: 0.8540 (mp10) REVERT: B 4887 MET cc_start: 0.8552 (mtm) cc_final: 0.8197 (mtm) REVERT: B 4903 ASP cc_start: 0.9369 (m-30) cc_final: 0.8764 (t0) REVERT: B 4969 ASP cc_start: 0.9406 (t0) cc_final: 0.8938 (m-30) REVERT: B 4981 GLU cc_start: 0.8492 (mm-30) cc_final: 0.8273 (mm-30) REVERT: B 4989 MET cc_start: 0.8882 (ttt) cc_final: 0.8677 (tmm) REVERT: B 4993 MET cc_start: 0.8573 (mtm) cc_final: 0.7060 (mtm) REVERT: E 81 MET cc_start: 0.9080 (tmm) cc_final: 0.8677 (tmm) REVERT: E 316 PHE cc_start: 0.9399 (m-80) cc_final: 0.9064 (m-80) REVERT: E 403 MET cc_start: 0.8922 (mmm) cc_final: 0.8681 (mmm) REVERT: E 667 MET cc_start: 0.7124 (tpt) cc_final: 0.6788 (tpt) REVERT: E 757 PHE cc_start: 0.7690 (m-10) cc_final: 0.7481 (m-10) REVERT: E 961 MET cc_start: 0.7325 (mmp) cc_final: 0.6622 (mmt) REVERT: E 1074 ILE cc_start: 0.9476 (mt) cc_final: 0.9198 (tp) REVERT: E 1081 TYR cc_start: 0.8939 (m-80) cc_final: 0.8696 (m-80) REVERT: E 1152 MET cc_start: 0.8593 (mtt) cc_final: 0.7920 (mtm) REVERT: E 1170 MET cc_start: 0.8292 (mmp) cc_final: 0.8022 (mmp) REVERT: E 1601 MET cc_start: 0.8843 (mmp) cc_final: 0.8610 (mmm) REVERT: E 1730 MET cc_start: 0.8694 (ppp) cc_final: 0.8189 (ppp) REVERT: E 2101 MET cc_start: 0.9273 (ttp) cc_final: 0.8909 (tmm) REVERT: E 2198 MET cc_start: 0.9448 (mmp) cc_final: 0.8673 (mmp) REVERT: E 2211 MET cc_start: 0.9370 (tmm) cc_final: 0.9004 (tmm) REVERT: E 2360 LYS cc_start: 0.9377 (mptt) cc_final: 0.9107 (mmtm) REVERT: E 3665 GLU cc_start: 0.8300 (pm20) cc_final: 0.7942 (pm20) REVERT: E 3723 MET cc_start: 0.9486 (mmm) cc_final: 0.8918 (mmt) REVERT: E 3758 MET cc_start: 0.9438 (mmp) cc_final: 0.8848 (tpt) REVERT: E 4015 GLU cc_start: 0.8927 (tp30) cc_final: 0.8671 (tp30) REVERT: E 4097 MET cc_start: 0.8935 (tpp) cc_final: 0.8637 (tpp) REVERT: E 4172 GLU cc_start: 0.9239 (tp30) cc_final: 0.8746 (pp20) REVERT: E 4686 LEU cc_start: 0.8965 (tp) cc_final: 0.8420 (tt) REVERT: E 4704 LEU cc_start: 0.9668 (tt) cc_final: 0.9396 (mt) REVERT: E 4741 LEU cc_start: 0.9697 (mt) cc_final: 0.9435 (mt) REVERT: E 4818 MET cc_start: 0.8374 (tmm) cc_final: 0.8163 (tmm) REVERT: E 4836 GLN cc_start: 0.8987 (mt0) cc_final: 0.8663 (mp10) REVERT: E 4887 MET cc_start: 0.8876 (mtm) cc_final: 0.8284 (mtm) REVERT: E 4903 ASP cc_start: 0.9344 (m-30) cc_final: 0.8737 (t0) REVERT: E 4954 MET cc_start: 0.8775 (mmm) cc_final: 0.8538 (mmp) REVERT: E 4969 ASP cc_start: 0.9424 (t0) cc_final: 0.8894 (m-30) REVERT: E 4981 GLU cc_start: 0.8464 (mm-30) cc_final: 0.8252 (mm-30) REVERT: E 4989 MET cc_start: 0.8890 (ttt) cc_final: 0.8680 (tmm) REVERT: E 4993 MET cc_start: 0.8591 (mtm) cc_final: 0.7040 (mtm) REVERT: I 81 MET cc_start: 0.9087 (tmm) cc_final: 0.8600 (tmm) REVERT: I 192 ASP cc_start: 0.8424 (p0) cc_final: 0.8175 (p0) REVERT: I 316 PHE cc_start: 0.9414 (m-80) cc_final: 0.9076 (m-80) REVERT: I 403 MET cc_start: 0.8879 (mmm) cc_final: 0.8641 (mmm) REVERT: I 667 MET cc_start: 0.6975 (tpt) cc_final: 0.6617 (tpt) REVERT: I 757 PHE cc_start: 0.7775 (m-10) cc_final: 0.7561 (m-10) REVERT: I 961 MET cc_start: 0.7352 (mmp) cc_final: 0.6654 (mmt) REVERT: I 1074 ILE cc_start: 0.9498 (mt) cc_final: 0.9274 (tp) REVERT: I 1081 TYR cc_start: 0.8954 (m-80) cc_final: 0.8656 (m-80) REVERT: I 1152 MET cc_start: 0.8626 (mtt) cc_final: 0.8042 (mtm) REVERT: I 1170 MET cc_start: 0.8226 (mmp) cc_final: 0.7958 (mmp) REVERT: I 1636 MET cc_start: 0.8613 (ppp) cc_final: 0.8393 (ppp) REVERT: I 1730 MET cc_start: 0.8683 (ppp) cc_final: 0.8226 (ppp) REVERT: I 1844 LEU cc_start: 0.9735 (tp) cc_final: 0.9517 (tt) REVERT: I 2101 MET cc_start: 0.9294 (ttp) cc_final: 0.8941 (tmm) REVERT: I 2159 LEU cc_start: 0.9472 (tt) cc_final: 0.9253 (tp) REVERT: I 2198 MET cc_start: 0.9417 (mmp) cc_final: 0.8845 (mmp) REVERT: I 2211 MET cc_start: 0.9357 (tmm) cc_final: 0.8973 (tmm) REVERT: I 2360 LYS cc_start: 0.9361 (mptt) cc_final: 0.9067 (mmtm) REVERT: I 3723 MET cc_start: 0.9467 (mmm) cc_final: 0.8887 (mmt) REVERT: I 3758 MET cc_start: 0.9164 (mmm) cc_final: 0.8613 (tpt) REVERT: I 4015 GLU cc_start: 0.9015 (tp30) cc_final: 0.8764 (tp30) REVERT: I 4029 SER cc_start: 0.9846 (m) cc_final: 0.9581 (p) REVERT: I 4097 MET cc_start: 0.8788 (mmp) cc_final: 0.8513 (mmm) REVERT: I 4165 GLU cc_start: 0.8842 (mm-30) cc_final: 0.8632 (mm-30) REVERT: I 4172 GLU cc_start: 0.9253 (tp30) cc_final: 0.8745 (pp20) REVERT: I 4193 ILE cc_start: 0.9658 (mt) cc_final: 0.9416 (mm) REVERT: I 4231 MET cc_start: 0.9472 (mmm) cc_final: 0.8897 (mmm) REVERT: I 4704 LEU cc_start: 0.9637 (tt) cc_final: 0.9415 (mt) REVERT: I 4741 LEU cc_start: 0.9698 (mt) cc_final: 0.9427 (mt) REVERT: I 4796 MET cc_start: 0.9244 (tpt) cc_final: 0.9025 (tpt) REVERT: I 4818 MET cc_start: 0.8370 (tmm) cc_final: 0.8163 (tmm) REVERT: I 4836 GLN cc_start: 0.8996 (mt0) cc_final: 0.8550 (mp10) REVERT: I 4903 ASP cc_start: 0.9311 (m-30) cc_final: 0.8644 (t0) REVERT: I 4948 GLU cc_start: 0.8954 (tp30) cc_final: 0.8750 (tm-30) REVERT: I 4969 ASP cc_start: 0.9381 (t0) cc_final: 0.8906 (m-30) REVERT: I 4981 GLU cc_start: 0.8451 (mm-30) cc_final: 0.8233 (mm-30) REVERT: I 4993 MET cc_start: 0.8614 (mtm) cc_final: 0.7096 (mtm) REVERT: G 81 MET cc_start: 0.9081 (tmm) cc_final: 0.8659 (tmm) REVERT: G 192 ASP cc_start: 0.8433 (p0) cc_final: 0.8220 (p0) REVERT: G 316 PHE cc_start: 0.9466 (m-80) cc_final: 0.9207 (m-80) REVERT: G 403 MET cc_start: 0.8905 (mmm) cc_final: 0.8670 (mmm) REVERT: G 667 MET cc_start: 0.7005 (tpt) cc_final: 0.6636 (tpt) REVERT: G 757 PHE cc_start: 0.7718 (m-10) cc_final: 0.7504 (m-10) REVERT: G 961 MET cc_start: 0.7309 (mmp) cc_final: 0.6625 (mmt) REVERT: G 1074 ILE cc_start: 0.9482 (mt) cc_final: 0.9259 (tp) REVERT: G 1081 TYR cc_start: 0.8961 (m-80) cc_final: 0.8708 (m-80) REVERT: G 1152 MET cc_start: 0.8572 (mtt) cc_final: 0.7942 (mtm) REVERT: G 1170 MET cc_start: 0.8258 (mmp) cc_final: 0.7992 (mmp) REVERT: G 1730 MET cc_start: 0.8704 (ppp) cc_final: 0.8183 (ppp) REVERT: G 1944 GLU cc_start: 0.9141 (pt0) cc_final: 0.8892 (pt0) REVERT: G 2101 MET cc_start: 0.9236 (ttp) cc_final: 0.8815 (tmm) REVERT: G 2120 MET cc_start: 0.9100 (mtm) cc_final: 0.8781 (mpp) REVERT: G 2198 MET cc_start: 0.9412 (mmp) cc_final: 0.8980 (mmp) REVERT: G 2211 MET cc_start: 0.9422 (tmm) cc_final: 0.9088 (tmm) REVERT: G 3793 MET cc_start: 0.8350 (ttm) cc_final: 0.8138 (ttm) REVERT: G 3955 MET cc_start: 0.8903 (ttm) cc_final: 0.8701 (ttm) REVERT: G 4064 MET cc_start: 0.9334 (mtm) cc_final: 0.8541 (mtm) REVERT: G 4165 GLU cc_start: 0.8912 (mm-30) cc_final: 0.8712 (mm-30) REVERT: G 4172 GLU cc_start: 0.9309 (tp30) cc_final: 0.8783 (pp20) REVERT: G 4730 ASP cc_start: 0.9001 (t0) cc_final: 0.8710 (t0) REVERT: G 4741 LEU cc_start: 0.9695 (mt) cc_final: 0.9446 (mt) REVERT: G 4796 MET cc_start: 0.9261 (tpt) cc_final: 0.9051 (tpt) REVERT: G 4836 GLN cc_start: 0.8963 (mt0) cc_final: 0.8623 (mp10) REVERT: G 4948 GLU cc_start: 0.9095 (tp30) cc_final: 0.8870 (tm-30) REVERT: G 4954 MET cc_start: 0.8761 (mmm) cc_final: 0.8439 (mmp) REVERT: G 4969 ASP cc_start: 0.9423 (t0) cc_final: 0.8917 (m-30) REVERT: G 4981 GLU cc_start: 0.8395 (mm-30) cc_final: 0.8185 (mm-30) REVERT: G 4989 MET cc_start: 0.8825 (ttt) cc_final: 0.8586 (tmm) REVERT: G 4993 MET cc_start: 0.8628 (mtm) cc_final: 0.7297 (mtm) outliers start: 8 outliers final: 4 residues processed: 1200 average time/residue: 0.9503 time to fit residues: 2026.0680 Evaluate side-chains 912 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 908 time to evaluate : 8.940 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 4 optimal weight: 5.9990 chunk 17 optimal weight: 10.0000 chunk 24 optimal weight: 4.9990 chunk 36 optimal weight: 5.9990 chunk 38 optimal weight: 20.0000 chunk 19 optimal weight: 4.9990 chunk 34 optimal weight: 3.9990 chunk 10 optimal weight: 9.9990 chunk 32 optimal weight: 20.0000 chunk 21 optimal weight: 40.0000 chunk 0 optimal weight: 20.0000 overall best weight: 5.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 597 HIS ** B 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1952 GLN ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3781 GLN ** B3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4650 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B4691 GLN ** E 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 593 HIS ** E 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1158 ASN ** E1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1775 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1952 GLN ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2744 ASN E2933 ASN E3781 GLN ** E3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4650 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E4691 GLN E4933 GLN E4973 HIS ** I 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 597 HIS ** I 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1952 GLN ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I3781 GLN ** I3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4650 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I4973 HIS ** G 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 597 HIS ** G 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1775 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1952 GLN ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G3781 GLN ** G3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4574 ASN ** G4650 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8131 moved from start: 0.3972 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.096 123720 Z= 0.324 Angle : 0.731 12.198 168736 Z= 0.370 Chirality : 0.041 0.230 19720 Planarity : 0.005 0.080 22200 Dihedral : 6.183 82.265 18292 Min Nonbonded Distance : 2.074 Molprobity Statistics. All-atom Clashscore : 16.34 Ramachandran Plot: Outliers : 0.13 % Allowed : 11.65 % Favored : 88.22 % Rotamer: Outliers : 0.05 % Allowed : 3.75 % Favored : 96.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 3.05 % Twisted General : 0.26 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.11 (0.07), residues: 13356 helix: -0.03 (0.07), residues: 5844 sheet: -2.02 (0.15), residues: 1168 loop : -2.67 (0.08), residues: 6344 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.002 TRP G3661 HIS 0.007 0.001 HIS I2204 PHE 0.027 0.002 PHE G4959 TYR 0.019 0.002 TYR E4863 ARG 0.014 0.001 ARG I 15 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26712 Ramachandran restraints generated. 13356 Oldfield, 0 Emsley, 13356 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26712 Ramachandran restraints generated. 13356 Oldfield, 0 Emsley, 13356 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1084 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 1079 time to evaluate : 8.291 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: F 29 MET cc_start: 0.7806 (tpt) cc_final: 0.7432 (tpt) REVERT: F 36 PHE cc_start: 0.8809 (p90) cc_final: 0.8576 (p90) REVERT: F 44 LYS cc_start: 0.9449 (mmtm) cc_final: 0.9222 (mmmm) REVERT: F 47 LYS cc_start: 0.9369 (mppt) cc_final: 0.9004 (mmtm) REVERT: A 29 MET cc_start: 0.7611 (tpt) cc_final: 0.7335 (tpt) REVERT: A 34 LYS cc_start: 0.9000 (mmtm) cc_final: 0.8640 (mmtp) REVERT: A 36 PHE cc_start: 0.8763 (p90) cc_final: 0.8388 (p90) REVERT: A 47 LYS cc_start: 0.9378 (mppt) cc_final: 0.9011 (mmtm) REVERT: A 103 LEU cc_start: 0.8692 (tt) cc_final: 0.8312 (tt) REVERT: H 29 MET cc_start: 0.8042 (tpt) cc_final: 0.7613 (tpt) REVERT: H 36 PHE cc_start: 0.8737 (p90) cc_final: 0.8477 (p90) REVERT: H 44 LYS cc_start: 0.9402 (mmtm) cc_final: 0.9172 (mmmm) REVERT: H 47 LYS cc_start: 0.9426 (mppt) cc_final: 0.9099 (mmtm) REVERT: H 103 LEU cc_start: 0.8735 (tt) cc_final: 0.8361 (tt) REVERT: J 29 MET cc_start: 0.8804 (tpp) cc_final: 0.8238 (tpt) REVERT: J 44 LYS cc_start: 0.9379 (mmtm) cc_final: 0.9151 (mmmm) REVERT: J 47 LYS cc_start: 0.9407 (mppt) cc_final: 0.9082 (mmtm) REVERT: J 103 LEU cc_start: 0.9053 (tp) cc_final: 0.8744 (tt) REVERT: B 81 MET cc_start: 0.9100 (tmm) cc_final: 0.8657 (tmm) REVERT: B 192 ASP cc_start: 0.8504 (p0) cc_final: 0.8161 (p0) REVERT: B 316 PHE cc_start: 0.9426 (m-80) cc_final: 0.9178 (m-80) REVERT: B 403 MET cc_start: 0.8954 (mmm) cc_final: 0.8666 (mmm) REVERT: B 667 MET cc_start: 0.7405 (tpt) cc_final: 0.7137 (tpt) REVERT: B 961 MET cc_start: 0.7298 (mmp) cc_final: 0.6640 (mmt) REVERT: B 1074 ILE cc_start: 0.9495 (mt) cc_final: 0.9238 (tp) REVERT: B 1081 TYR cc_start: 0.9004 (m-80) cc_final: 0.8730 (m-80) REVERT: B 1152 MET cc_start: 0.8686 (mtt) cc_final: 0.8410 (mtt) REVERT: B 1170 MET cc_start: 0.8273 (mmp) cc_final: 0.8025 (mmp) REVERT: B 1236 THR cc_start: 0.9021 (p) cc_final: 0.8523 (p) REVERT: B 1601 MET cc_start: 0.8884 (mmp) cc_final: 0.8578 (mmm) REVERT: B 1608 MET cc_start: 0.8787 (mtt) cc_final: 0.8429 (mtt) REVERT: B 1844 LEU cc_start: 0.9723 (tp) cc_final: 0.9507 (tt) REVERT: B 2101 MET cc_start: 0.9283 (ttp) cc_final: 0.8985 (tmm) REVERT: B 2211 MET cc_start: 0.9411 (tmm) cc_final: 0.9052 (tmm) REVERT: B 3673 MET cc_start: 0.8795 (ttt) cc_final: 0.8565 (mtp) REVERT: B 3723 MET cc_start: 0.9520 (mmt) cc_final: 0.8776 (mmt) REVERT: B 3793 MET cc_start: 0.8595 (ttp) cc_final: 0.8021 (ttp) REVERT: B 3875 MET cc_start: 0.8607 (mmm) cc_final: 0.8365 (mmm) REVERT: B 4029 SER cc_start: 0.9844 (m) cc_final: 0.9603 (p) REVERT: B 4057 MET cc_start: 0.9143 (ttt) cc_final: 0.8756 (tpp) REVERT: B 4245 MET cc_start: 0.9194 (tpp) cc_final: 0.8932 (mmt) REVERT: B 4686 LEU cc_start: 0.8854 (tp) cc_final: 0.8348 (tt) REVERT: B 4704 LEU cc_start: 0.9658 (tt) cc_final: 0.9388 (mt) REVERT: B 4741 LEU cc_start: 0.9733 (mt) cc_final: 0.9497 (mt) REVERT: B 4796 MET cc_start: 0.9049 (tpt) cc_final: 0.8831 (tpt) REVERT: B 4836 GLN cc_start: 0.9002 (mt0) cc_final: 0.8576 (mp10) REVERT: B 4887 MET cc_start: 0.8637 (mtm) cc_final: 0.8421 (mtm) REVERT: B 4903 ASP cc_start: 0.9272 (m-30) cc_final: 0.8810 (t0) REVERT: B 4969 ASP cc_start: 0.9432 (t0) cc_final: 0.8967 (m-30) REVERT: B 4981 GLU cc_start: 0.8525 (mm-30) cc_final: 0.8231 (mm-30) REVERT: B 4993 MET cc_start: 0.8615 (mtm) cc_final: 0.7339 (mtm) REVERT: E 81 MET cc_start: 0.9095 (tmm) cc_final: 0.8658 (tmm) REVERT: E 192 ASP cc_start: 0.8362 (p0) cc_final: 0.8139 (p0) REVERT: E 316 PHE cc_start: 0.9440 (m-80) cc_final: 0.9194 (m-80) REVERT: E 403 MET cc_start: 0.8959 (mmm) cc_final: 0.8671 (mmm) REVERT: E 667 MET cc_start: 0.7350 (tpt) cc_final: 0.7096 (tpt) REVERT: E 757 PHE cc_start: 0.7761 (m-10) cc_final: 0.7503 (m-10) REVERT: E 961 MET cc_start: 0.7350 (mmp) cc_final: 0.6646 (mmt) REVERT: E 1074 ILE cc_start: 0.9493 (mt) cc_final: 0.9263 (tp) REVERT: E 1081 TYR cc_start: 0.8958 (m-80) cc_final: 0.8674 (m-80) REVERT: E 1152 MET cc_start: 0.8641 (mtt) cc_final: 0.8231 (mtt) REVERT: E 1170 MET cc_start: 0.8243 (mmp) cc_final: 0.8004 (mmp) REVERT: E 1236 THR cc_start: 0.9045 (p) cc_final: 0.8534 (p) REVERT: E 1601 MET cc_start: 0.8876 (mmp) cc_final: 0.8543 (mmm) REVERT: E 1608 MET cc_start: 0.8778 (mtt) cc_final: 0.8418 (mtt) REVERT: E 1636 MET cc_start: 0.8515 (ppp) cc_final: 0.8281 (ppp) REVERT: E 2101 MET cc_start: 0.9303 (ttp) cc_final: 0.8891 (tmm) REVERT: E 2211 MET cc_start: 0.9419 (tmm) cc_final: 0.9054 (tmm) REVERT: E 3758 MET cc_start: 0.9447 (mmp) cc_final: 0.8970 (tpp) REVERT: E 4057 MET cc_start: 0.9171 (ttt) cc_final: 0.8654 (tpp) REVERT: E 4245 MET cc_start: 0.9169 (tpp) cc_final: 0.8908 (mmt) REVERT: E 4686 LEU cc_start: 0.8910 (tp) cc_final: 0.8410 (tt) REVERT: E 4704 LEU cc_start: 0.9700 (tt) cc_final: 0.9407 (mt) REVERT: E 4741 LEU cc_start: 0.9728 (mt) cc_final: 0.9449 (mt) REVERT: E 4743 MET cc_start: 0.8255 (mtm) cc_final: 0.7847 (mtm) REVERT: E 4818 MET cc_start: 0.8410 (tmm) cc_final: 0.8189 (tmm) REVERT: E 4836 GLN cc_start: 0.9043 (mt0) cc_final: 0.8694 (mp10) REVERT: E 4887 MET cc_start: 0.8825 (mtm) cc_final: 0.8281 (mtm) REVERT: E 4903 ASP cc_start: 0.9269 (m-30) cc_final: 0.8849 (t0) REVERT: E 4948 GLU cc_start: 0.9022 (tp30) cc_final: 0.8814 (tm-30) REVERT: E 4969 ASP cc_start: 0.9446 (t0) cc_final: 0.8957 (m-30) REVERT: E 4981 GLU cc_start: 0.8486 (mm-30) cc_final: 0.8203 (mm-30) REVERT: E 4989 MET cc_start: 0.8919 (ttt) cc_final: 0.8714 (tmm) REVERT: E 4993 MET cc_start: 0.8626 (mtm) cc_final: 0.7281 (mtm) REVERT: I 81 MET cc_start: 0.9135 (tmm) cc_final: 0.8677 (tmm) REVERT: I 192 ASP cc_start: 0.8379 (p0) cc_final: 0.8140 (p0) REVERT: I 202 MET cc_start: 0.8765 (mmm) cc_final: 0.8520 (mmm) REVERT: I 316 PHE cc_start: 0.9442 (m-80) cc_final: 0.9193 (m-80) REVERT: I 403 MET cc_start: 0.8957 (mmm) cc_final: 0.8678 (mmm) REVERT: I 667 MET cc_start: 0.7435 (tpt) cc_final: 0.7167 (tpt) REVERT: I 961 MET cc_start: 0.7375 (mmp) cc_final: 0.6674 (mmt) REVERT: I 1074 ILE cc_start: 0.9501 (mt) cc_final: 0.9234 (tp) REVERT: I 1081 TYR cc_start: 0.9006 (m-80) cc_final: 0.8741 (m-80) REVERT: I 1152 MET cc_start: 0.8609 (mtt) cc_final: 0.8226 (mtt) REVERT: I 1170 MET cc_start: 0.8252 (mmp) cc_final: 0.8008 (mmp) REVERT: I 1601 MET cc_start: 0.8887 (mmp) cc_final: 0.8614 (mmm) REVERT: I 1844 LEU cc_start: 0.9716 (tp) cc_final: 0.9502 (tt) REVERT: I 2101 MET cc_start: 0.9292 (ttp) cc_final: 0.8972 (tmm) REVERT: I 2211 MET cc_start: 0.9387 (tmm) cc_final: 0.9024 (tmm) REVERT: I 3673 MET cc_start: 0.8799 (ttt) cc_final: 0.8572 (mtp) REVERT: I 3758 MET cc_start: 0.9178 (mmm) cc_final: 0.8445 (tpt) REVERT: I 3875 MET cc_start: 0.8547 (mmm) cc_final: 0.8343 (mmm) REVERT: I 3955 MET cc_start: 0.8854 (ttt) cc_final: 0.8634 (ttp) REVERT: I 4029 SER cc_start: 0.9829 (m) cc_final: 0.9608 (p) REVERT: I 4057 MET cc_start: 0.9125 (ttt) cc_final: 0.8741 (tpp) REVERT: I 4097 MET cc_start: 0.8873 (mmp) cc_final: 0.8521 (mmm) REVERT: I 4193 ILE cc_start: 0.9678 (mt) cc_final: 0.9446 (mm) REVERT: I 4245 MET cc_start: 0.9291 (tpp) cc_final: 0.9032 (mmt) REVERT: I 4704 LEU cc_start: 0.9652 (tt) cc_final: 0.9394 (mt) REVERT: I 4741 LEU cc_start: 0.9714 (mt) cc_final: 0.9482 (mt) REVERT: I 4796 MET cc_start: 0.9068 (tpt) cc_final: 0.8820 (tpt) REVERT: I 4818 MET cc_start: 0.8426 (tmm) cc_final: 0.8188 (tmm) REVERT: I 4836 GLN cc_start: 0.9014 (mt0) cc_final: 0.8570 (mp10) REVERT: I 4948 GLU cc_start: 0.8972 (tp30) cc_final: 0.8753 (tm-30) REVERT: I 4969 ASP cc_start: 0.9421 (t0) cc_final: 0.8946 (m-30) REVERT: I 4981 GLU cc_start: 0.8480 (mm-30) cc_final: 0.8196 (mm-30) REVERT: I 4989 MET cc_start: 0.8717 (tmm) cc_final: 0.7635 (tmm) REVERT: I 4993 MET cc_start: 0.8309 (mtm) cc_final: 0.7747 (mtm) REVERT: G 81 MET cc_start: 0.9127 (tmm) cc_final: 0.8652 (tmm) REVERT: G 192 ASP cc_start: 0.8475 (p0) cc_final: 0.8245 (p0) REVERT: G 403 MET cc_start: 0.8946 (mmm) cc_final: 0.8661 (mmm) REVERT: G 667 MET cc_start: 0.7397 (tpt) cc_final: 0.7142 (tpt) REVERT: G 757 PHE cc_start: 0.7746 (m-10) cc_final: 0.7504 (m-10) REVERT: G 961 MET cc_start: 0.7332 (mmp) cc_final: 0.6649 (mmt) REVERT: G 1074 ILE cc_start: 0.9490 (mt) cc_final: 0.9252 (tp) REVERT: G 1081 TYR cc_start: 0.8979 (m-80) cc_final: 0.8684 (m-80) REVERT: G 1152 MET cc_start: 0.8583 (mtt) cc_final: 0.8210 (mtt) REVERT: G 1170 MET cc_start: 0.8258 (mmp) cc_final: 0.8022 (mmp) REVERT: G 1236 THR cc_start: 0.9044 (p) cc_final: 0.8555 (p) REVERT: G 1601 MET cc_start: 0.8905 (mmp) cc_final: 0.8614 (mmm) REVERT: G 1608 MET cc_start: 0.8795 (mtt) cc_final: 0.8438 (mtt) REVERT: G 1636 MET cc_start: 0.8553 (ppp) cc_final: 0.8288 (ppp) REVERT: G 1944 GLU cc_start: 0.9239 (pt0) cc_final: 0.8945 (pt0) REVERT: G 2101 MET cc_start: 0.9256 (ttp) cc_final: 0.8837 (tmm) REVERT: G 2120 MET cc_start: 0.9097 (mtm) cc_final: 0.8778 (mpp) REVERT: G 2198 MET cc_start: 0.9406 (mmp) cc_final: 0.9189 (tpp) REVERT: G 2211 MET cc_start: 0.9435 (tmm) cc_final: 0.9072 (tmm) REVERT: G 3723 MET cc_start: 0.9578 (mmt) cc_final: 0.8919 (mmt) REVERT: G 3793 MET cc_start: 0.8468 (ttm) cc_final: 0.8041 (ttm) REVERT: G 4741 LEU cc_start: 0.9729 (mt) cc_final: 0.9514 (mt) REVERT: G 4743 MET cc_start: 0.8359 (mtm) cc_final: 0.7961 (mtm) REVERT: G 4796 MET cc_start: 0.9094 (tpt) cc_final: 0.8837 (tpt) REVERT: G 4836 GLN cc_start: 0.9010 (mt0) cc_final: 0.8643 (mp10) REVERT: G 4948 GLU cc_start: 0.9044 (tp30) cc_final: 0.8820 (tm-30) REVERT: G 4954 MET cc_start: 0.8894 (mmm) cc_final: 0.8616 (mmp) REVERT: G 4969 ASP cc_start: 0.9437 (t0) cc_final: 0.8950 (m-30) REVERT: G 4981 GLU cc_start: 0.8465 (mm-30) cc_final: 0.8221 (mm-30) REVERT: G 4989 MET cc_start: 0.8894 (ttt) cc_final: 0.8678 (tmm) REVERT: G 4993 MET cc_start: 0.8560 (mtm) cc_final: 0.7781 (mtm) outliers start: 5 outliers final: 3 residues processed: 1084 average time/residue: 1.0507 time to fit residues: 2070.4739 Evaluate side-chains 861 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 858 time to evaluate : 9.054 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 28 optimal weight: 6.9990 chunk 15 optimal weight: 20.0000 chunk 32 optimal weight: 30.0000 chunk 26 optimal weight: 9.9990 chunk 0 optimal weight: 20.0000 chunk 19 optimal weight: 0.9990 chunk 34 optimal weight: 1.9990 chunk 9 optimal weight: 9.9990 chunk 13 optimal weight: 20.0000 chunk 7 optimal weight: 7.9990 chunk 22 optimal weight: 3.9990 overall best weight: 4.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2744 ASN ** B3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4574 ASN ** E 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E4156 HIS E4574 ASN ** E4650 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I2744 ASN ** I3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4574 ASN ** G 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G2744 ASN G2933 ASN ** G3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4020 GLN G4574 ASN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8117 moved from start: 0.4190 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.090 123720 Z= 0.281 Angle : 0.689 12.753 168736 Z= 0.349 Chirality : 0.041 0.416 19720 Planarity : 0.005 0.077 22200 Dihedral : 5.984 72.961 18292 Min Nonbonded Distance : 2.080 Molprobity Statistics. All-atom Clashscore : 15.05 Ramachandran Plot: Outliers : 0.13 % Allowed : 10.76 % Favored : 89.11 % Rotamer: Outliers : 0.01 % Allowed : 2.69 % Favored : 97.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 3.05 % Twisted General : 0.22 % 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: -1.88 (0.07), residues: 13356 helix: 0.20 (0.07), residues: 5856 sheet: -1.95 (0.15), residues: 1168 loop : -2.59 (0.08), residues: 6332 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP I 356 HIS 0.011 0.001 HIS G4983 PHE 0.031 0.002 PHE B2797 TYR 0.024 0.002 TYR I4863 ARG 0.013 0.001 ARG B1661 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26712 Ramachandran restraints generated. 13356 Oldfield, 0 Emsley, 13356 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26712 Ramachandran restraints generated. 13356 Oldfield, 0 Emsley, 13356 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1123 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1122 time to evaluate : 9.073 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: F 29 MET cc_start: 0.8082 (tpt) cc_final: 0.7806 (tpt) REVERT: F 36 PHE cc_start: 0.8821 (p90) cc_final: 0.8598 (p90) REVERT: F 44 LYS cc_start: 0.9425 (mmtm) cc_final: 0.9215 (mmmm) REVERT: F 47 LYS cc_start: 0.9310 (mppt) cc_final: 0.8965 (mmtm) REVERT: A 29 MET cc_start: 0.7666 (tpt) cc_final: 0.7228 (tpt) REVERT: A 36 PHE cc_start: 0.8759 (p90) cc_final: 0.8498 (p90) REVERT: A 47 LYS cc_start: 0.9352 (mppt) cc_final: 0.8985 (mmtm) REVERT: A 103 LEU cc_start: 0.8683 (tt) cc_final: 0.8303 (tt) REVERT: H 29 MET cc_start: 0.8068 (tpt) cc_final: 0.7778 (tpt) REVERT: H 36 PHE cc_start: 0.8752 (p90) cc_final: 0.8521 (p90) REVERT: H 44 LYS cc_start: 0.9430 (mmtm) cc_final: 0.9208 (mmmm) REVERT: H 47 LYS cc_start: 0.9415 (mppt) cc_final: 0.9076 (mmtm) REVERT: H 103 LEU cc_start: 0.8559 (tt) cc_final: 0.8201 (tt) REVERT: J 29 MET cc_start: 0.8769 (tpp) cc_final: 0.8187 (tpt) REVERT: J 47 LYS cc_start: 0.9399 (mppt) cc_final: 0.8994 (mmtm) REVERT: B 81 MET cc_start: 0.9137 (tmm) cc_final: 0.8665 (tmm) REVERT: B 192 ASP cc_start: 0.8552 (p0) cc_final: 0.8214 (p0) REVERT: B 316 PHE cc_start: 0.9428 (m-80) cc_final: 0.9216 (m-80) REVERT: B 403 MET cc_start: 0.8914 (mmm) cc_final: 0.8594 (mmm) REVERT: B 410 LEU cc_start: 0.9493 (tp) cc_final: 0.9286 (tt) REVERT: B 667 MET cc_start: 0.7378 (tpt) cc_final: 0.7027 (tpt) REVERT: B 961 MET cc_start: 0.7284 (mmp) cc_final: 0.6832 (mmt) REVERT: B 1074 ILE cc_start: 0.9501 (mt) cc_final: 0.9220 (tp) REVERT: B 1081 TYR cc_start: 0.8954 (m-80) cc_final: 0.8661 (m-80) REVERT: B 1152 MET cc_start: 0.8742 (mtt) cc_final: 0.8202 (mtt) REVERT: B 1170 MET cc_start: 0.8301 (mmp) cc_final: 0.8040 (mmp) REVERT: B 1236 THR cc_start: 0.8993 (p) cc_final: 0.8383 (p) REVERT: B 1601 MET cc_start: 0.8801 (mmp) cc_final: 0.8575 (mmm) REVERT: B 1608 MET cc_start: 0.8748 (mtt) cc_final: 0.8309 (mtt) REVERT: B 1844 LEU cc_start: 0.9711 (tp) cc_final: 0.9501 (tt) REVERT: B 2101 MET cc_start: 0.9276 (ttp) cc_final: 0.8951 (tmm) REVERT: B 2198 MET cc_start: 0.9355 (mmp) cc_final: 0.8473 (mmp) REVERT: B 2211 MET cc_start: 0.9413 (tmm) cc_final: 0.9031 (tmm) REVERT: B 2250 MET cc_start: 0.9686 (mmp) cc_final: 0.9406 (mmp) REVERT: B 3673 MET cc_start: 0.8774 (ttt) cc_final: 0.8484 (ttp) REVERT: B 3675 ASP cc_start: 0.9006 (t0) cc_final: 0.8701 (t0) REVERT: B 3723 MET cc_start: 0.9487 (mmt) cc_final: 0.8719 (mmt) REVERT: B 3793 MET cc_start: 0.8289 (ttp) cc_final: 0.8007 (ttp) REVERT: B 3875 MET cc_start: 0.8661 (mmm) cc_final: 0.8432 (mmm) REVERT: B 4001 MET cc_start: 0.9491 (mmm) cc_final: 0.9082 (mmm) REVERT: B 4029 SER cc_start: 0.9851 (m) cc_final: 0.9621 (p) REVERT: B 4064 MET cc_start: 0.9318 (mtm) cc_final: 0.9079 (mtt) REVERT: B 4686 LEU cc_start: 0.8801 (tp) cc_final: 0.8357 (tt) REVERT: B 4704 LEU cc_start: 0.9637 (tt) cc_final: 0.9390 (mt) REVERT: B 4741 LEU cc_start: 0.9715 (mt) cc_final: 0.9437 (mt) REVERT: B 4836 GLN cc_start: 0.8933 (mt0) cc_final: 0.8537 (mp10) REVERT: B 4903 ASP cc_start: 0.9320 (m-30) cc_final: 0.8912 (t0) REVERT: B 4969 ASP cc_start: 0.9429 (t0) cc_final: 0.8974 (m-30) REVERT: B 4981 GLU cc_start: 0.8577 (mm-30) cc_final: 0.8347 (mm-30) REVERT: B 4989 MET cc_start: 0.8802 (tmm) cc_final: 0.8221 (tmm) REVERT: B 4993 MET cc_start: 0.8175 (mtm) cc_final: 0.7882 (mtm) REVERT: E 81 MET cc_start: 0.9133 (tmm) cc_final: 0.8670 (tmm) REVERT: E 192 ASP cc_start: 0.8400 (p0) cc_final: 0.8184 (p0) REVERT: E 316 PHE cc_start: 0.9445 (m-80) cc_final: 0.9232 (m-80) REVERT: E 403 MET cc_start: 0.8932 (mmm) cc_final: 0.8630 (mmm) REVERT: E 667 MET cc_start: 0.7418 (tpt) cc_final: 0.7115 (tpt) REVERT: E 757 PHE cc_start: 0.7714 (m-10) cc_final: 0.7477 (m-10) REVERT: E 961 MET cc_start: 0.7337 (mmp) cc_final: 0.6854 (mmt) REVERT: E 1074 ILE cc_start: 0.9489 (mt) cc_final: 0.9210 (tp) REVERT: E 1081 TYR cc_start: 0.8924 (m-80) cc_final: 0.8633 (m-80) REVERT: E 1152 MET cc_start: 0.8701 (mtt) cc_final: 0.8062 (mtt) REVERT: E 1170 MET cc_start: 0.8263 (mmp) cc_final: 0.8011 (mmp) REVERT: E 1236 THR cc_start: 0.9006 (p) cc_final: 0.8352 (p) REVERT: E 1601 MET cc_start: 0.8813 (mmp) cc_final: 0.8539 (mmm) REVERT: E 1608 MET cc_start: 0.8737 (mtt) cc_final: 0.8311 (mtt) REVERT: E 1950 GLU cc_start: 0.9335 (tt0) cc_final: 0.8843 (tp30) REVERT: E 2101 MET cc_start: 0.9311 (ttp) cc_final: 0.8856 (tmm) REVERT: E 2198 MET cc_start: 0.9323 (mmp) cc_final: 0.8594 (mmp) REVERT: E 2211 MET cc_start: 0.9376 (tmm) cc_final: 0.8968 (tmm) REVERT: E 2250 MET cc_start: 0.9692 (mmp) cc_final: 0.9402 (mmp) REVERT: E 2334 PHE cc_start: 0.8816 (t80) cc_final: 0.8561 (t80) REVERT: E 3673 MET cc_start: 0.8454 (ttm) cc_final: 0.8236 (mtp) REVERT: E 3675 ASP cc_start: 0.8914 (t0) cc_final: 0.8660 (t0) REVERT: E 3723 MET cc_start: 0.9495 (mmm) cc_final: 0.9066 (mmt) REVERT: E 3758 MET cc_start: 0.9437 (mmp) cc_final: 0.8824 (tpt) REVERT: E 3875 MET cc_start: 0.8587 (mmm) cc_final: 0.8357 (mmm) REVERT: E 3996 PHE cc_start: 0.9034 (m-10) cc_final: 0.8797 (m-10) REVERT: E 4015 GLU cc_start: 0.8852 (tp30) cc_final: 0.8581 (tp30) REVERT: E 4064 MET cc_start: 0.9293 (mtm) cc_final: 0.9044 (mtt) REVERT: E 4686 LEU cc_start: 0.8851 (tp) cc_final: 0.8380 (tt) REVERT: E 4704 LEU cc_start: 0.9682 (tt) cc_final: 0.9413 (mt) REVERT: E 4741 LEU cc_start: 0.9725 (mt) cc_final: 0.9458 (mt) REVERT: E 4818 MET cc_start: 0.8288 (tmm) cc_final: 0.8005 (tmm) REVERT: E 4887 MET cc_start: 0.8792 (mtm) cc_final: 0.8463 (mtm) REVERT: E 4948 GLU cc_start: 0.8880 (tp30) cc_final: 0.8617 (tm-30) REVERT: E 4969 ASP cc_start: 0.9424 (t0) cc_final: 0.8941 (m-30) REVERT: E 4981 GLU cc_start: 0.8531 (mm-30) cc_final: 0.8304 (mm-30) REVERT: E 4993 MET cc_start: 0.8581 (mtm) cc_final: 0.7173 (mtm) REVERT: I 81 MET cc_start: 0.9103 (tmm) cc_final: 0.8639 (tmm) REVERT: I 177 GLU cc_start: 0.9172 (tm-30) cc_final: 0.8503 (tm-30) REVERT: I 192 ASP cc_start: 0.8417 (p0) cc_final: 0.8133 (p0) REVERT: I 316 PHE cc_start: 0.9445 (m-80) cc_final: 0.9237 (m-80) REVERT: I 403 MET cc_start: 0.8978 (mmm) cc_final: 0.8657 (mmm) REVERT: I 667 MET cc_start: 0.7403 (tpt) cc_final: 0.7058 (tpt) REVERT: I 961 MET cc_start: 0.7367 (mmp) cc_final: 0.7022 (mmt) REVERT: I 1074 ILE cc_start: 0.9499 (mt) cc_final: 0.9206 (tp) REVERT: I 1081 TYR cc_start: 0.8965 (m-80) cc_final: 0.8667 (m-80) REVERT: I 1152 MET cc_start: 0.8724 (mtt) cc_final: 0.8220 (mtt) REVERT: I 1170 MET cc_start: 0.8284 (mmp) cc_final: 0.8022 (mmp) REVERT: I 1236 THR cc_start: 0.8998 (p) cc_final: 0.8352 (p) REVERT: I 1601 MET cc_start: 0.8797 (mmp) cc_final: 0.8553 (mmm) REVERT: I 1608 MET cc_start: 0.8791 (mtt) cc_final: 0.8341 (mtt) REVERT: I 1844 LEU cc_start: 0.9712 (tp) cc_final: 0.9442 (tt) REVERT: I 1950 GLU cc_start: 0.9334 (tt0) cc_final: 0.8824 (tp30) REVERT: I 2101 MET cc_start: 0.9274 (ttp) cc_final: 0.8964 (tmm) REVERT: I 2116 LEU cc_start: 0.9307 (tp) cc_final: 0.8648 (tp) REVERT: I 2198 MET cc_start: 0.9308 (mmp) cc_final: 0.8664 (mmp) REVERT: I 2211 MET cc_start: 0.9393 (tmm) cc_final: 0.9030 (tmm) REVERT: I 2256 TYR cc_start: 0.9042 (t80) cc_final: 0.8822 (t80) REVERT: I 3673 MET cc_start: 0.8849 (ttt) cc_final: 0.8569 (ttp) REVERT: I 3675 ASP cc_start: 0.9021 (t0) cc_final: 0.8715 (t0) REVERT: I 3758 MET cc_start: 0.9191 (mmm) cc_final: 0.8391 (tpt) REVERT: I 3875 MET cc_start: 0.8589 (mmm) cc_final: 0.8387 (mmm) REVERT: I 3955 MET cc_start: 0.8854 (ttt) cc_final: 0.8543 (tmm) REVERT: I 3999 MET cc_start: 0.9255 (mmm) cc_final: 0.8587 (tpp) REVERT: I 4001 MET cc_start: 0.9494 (mmm) cc_final: 0.9061 (mmm) REVERT: I 4015 GLU cc_start: 0.9129 (tp30) cc_final: 0.8563 (tp30) REVERT: I 4029 SER cc_start: 0.9832 (m) cc_final: 0.9613 (p) REVERT: I 4064 MET cc_start: 0.9305 (mtm) cc_final: 0.9050 (mtt) REVERT: I 4193 ILE cc_start: 0.9663 (mt) cc_final: 0.9447 (mm) REVERT: I 4704 LEU cc_start: 0.9634 (tt) cc_final: 0.9398 (mt) REVERT: I 4741 LEU cc_start: 0.9710 (mt) cc_final: 0.9424 (mt) REVERT: I 4836 GLN cc_start: 0.8944 (mt0) cc_final: 0.8541 (mp10) REVERT: I 4948 GLU cc_start: 0.8919 (tp30) cc_final: 0.8704 (tm-30) REVERT: I 4969 ASP cc_start: 0.9420 (t0) cc_final: 0.8936 (m-30) REVERT: I 4981 GLU cc_start: 0.8555 (mm-30) cc_final: 0.8312 (mm-30) REVERT: I 4989 MET cc_start: 0.8666 (tmm) cc_final: 0.8399 (tmm) REVERT: I 4993 MET cc_start: 0.8187 (mtm) cc_final: 0.7802 (mtm) REVERT: G 81 MET cc_start: 0.9107 (tmm) cc_final: 0.8626 (tmm) REVERT: G 177 GLU cc_start: 0.9109 (pm20) cc_final: 0.8863 (pm20) REVERT: G 192 ASP cc_start: 0.8457 (p0) cc_final: 0.8169 (p0) REVERT: G 403 MET cc_start: 0.8952 (mmm) cc_final: 0.8618 (mmm) REVERT: G 667 MET cc_start: 0.7461 (tpt) cc_final: 0.7165 (tpt) REVERT: G 757 PHE cc_start: 0.7696 (m-10) cc_final: 0.7467 (m-10) REVERT: G 961 MET cc_start: 0.7320 (mmp) cc_final: 0.6851 (mmt) REVERT: G 1074 ILE cc_start: 0.9486 (mt) cc_final: 0.9200 (tp) REVERT: G 1081 TYR cc_start: 0.8940 (m-80) cc_final: 0.8651 (m-80) REVERT: G 1152 MET cc_start: 0.8689 (mtt) cc_final: 0.8082 (mtt) REVERT: G 1170 MET cc_start: 0.8285 (mmp) cc_final: 0.8033 (mmp) REVERT: G 1236 THR cc_start: 0.9023 (p) cc_final: 0.8415 (p) REVERT: G 1601 MET cc_start: 0.8824 (mmp) cc_final: 0.8618 (mmm) REVERT: G 1608 MET cc_start: 0.8750 (mtt) cc_final: 0.8309 (mtt) REVERT: G 1944 GLU cc_start: 0.9237 (pt0) cc_final: 0.9008 (pt0) REVERT: G 2101 MET cc_start: 0.9261 (ttp) cc_final: 0.8788 (tmm) REVERT: G 2120 MET cc_start: 0.9122 (mtm) cc_final: 0.8821 (mpp) REVERT: G 2198 MET cc_start: 0.9398 (mmp) cc_final: 0.8817 (tpp) REVERT: G 2211 MET cc_start: 0.9425 (tmm) cc_final: 0.9037 (tmm) REVERT: G 3723 MET cc_start: 0.9554 (mmt) cc_final: 0.8931 (mmt) REVERT: G 3793 MET cc_start: 0.8509 (ttm) cc_final: 0.8104 (ttm) REVERT: G 4001 MET cc_start: 0.9510 (mmm) cc_final: 0.9298 (mmm) REVERT: G 4015 GLU cc_start: 0.9183 (tp30) cc_final: 0.8634 (tp30) REVERT: G 4057 MET cc_start: 0.9404 (ttt) cc_final: 0.8622 (tpp) REVERT: G 4064 MET cc_start: 0.9304 (mtm) cc_final: 0.9064 (mtm) REVERT: G 4172 GLU cc_start: 0.9222 (tp30) cc_final: 0.8955 (pp20) REVERT: G 4741 LEU cc_start: 0.9725 (mt) cc_final: 0.9475 (mt) REVERT: G 4836 GLN cc_start: 0.8961 (mt0) cc_final: 0.8648 (mp10) REVERT: G 4948 GLU cc_start: 0.9007 (tp30) cc_final: 0.8798 (tm-30) REVERT: G 4969 ASP cc_start: 0.9436 (t0) cc_final: 0.8952 (m-30) REVERT: G 4993 MET cc_start: 0.8529 (mtm) cc_final: 0.7005 (mtm) outliers start: 1 outliers final: 1 residues processed: 1123 average time/residue: 0.9544 time to fit residues: 1926.9654 Evaluate side-chains 868 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 867 time to evaluate : 9.021 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 9 optimal weight: 0.4980 chunk 38 optimal weight: 20.0000 chunk 32 optimal weight: 30.0000 chunk 17 optimal weight: 10.0000 chunk 3 optimal weight: 20.0000 chunk 12 optimal weight: 30.0000 chunk 20 optimal weight: 20.0000 chunk 37 optimal weight: 0.9990 chunk 4 optimal weight: 0.6980 chunk 22 optimal weight: 30.0000 chunk 28 optimal weight: 9.9990 overall best weight: 4.4388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3781 GLN ** B3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4574 ASN ** E 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1693 GLN ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3643 ASN E3781 GLN ** E3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4574 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4650 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 203 ASN ** I 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I1158 ASN ** I1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I3781 GLN ** I3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4156 HIS I4574 ASN ** I4650 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G1693 GLN ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G3781 GLN ** G3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G3960 GLN G4574 ASN G4973 HIS Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8123 moved from start: 0.4441 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.093 123720 Z= 0.284 Angle : 0.687 13.966 168736 Z= 0.347 Chirality : 0.041 0.508 19720 Planarity : 0.005 0.073 22200 Dihedral : 5.852 64.848 18292 Min Nonbonded Distance : 2.080 Molprobity Statistics. All-atom Clashscore : 15.46 Ramachandran Plot: Outliers : 0.13 % Allowed : 11.44 % Favored : 88.42 % Rotamer: Outliers : 0.03 % Allowed : 2.59 % Favored : 97.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 3.05 % Twisted General : 0.22 % 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: -1.79 (0.07), residues: 13356 helix: 0.32 (0.07), residues: 5872 sheet: -2.07 (0.14), residues: 1224 loop : -2.56 (0.08), residues: 6260 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP I 702 HIS 0.010 0.001 HIS G 597 PHE 0.028 0.002 PHE I2797 TYR 0.016 0.002 TYR E3722 ARG 0.012 0.001 ARG B1661 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26712 Ramachandran restraints generated. 13356 Oldfield, 0 Emsley, 13356 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26712 Ramachandran restraints generated. 13356 Oldfield, 0 Emsley, 13356 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1090 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 1087 time to evaluate : 9.087 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: F 44 LYS cc_start: 0.9463 (mmtm) cc_final: 0.9259 (mmmm) REVERT: F 47 LYS cc_start: 0.9284 (mppt) cc_final: 0.8955 (mmtm) REVERT: A 29 MET cc_start: 0.7670 (tpt) cc_final: 0.7237 (tpt) REVERT: A 36 PHE cc_start: 0.8770 (p90) cc_final: 0.8521 (p90) REVERT: A 47 LYS cc_start: 0.9341 (mppt) cc_final: 0.8982 (mmtm) REVERT: A 103 LEU cc_start: 0.8537 (tt) cc_final: 0.8189 (tt) REVERT: H 29 MET cc_start: 0.8144 (tpt) cc_final: 0.7838 (tpt) REVERT: H 36 PHE cc_start: 0.8761 (p90) cc_final: 0.8555 (p90) REVERT: H 44 LYS cc_start: 0.9463 (mmtm) cc_final: 0.9236 (mmmm) REVERT: H 47 LYS cc_start: 0.9378 (mppt) cc_final: 0.9043 (mmtm) REVERT: H 103 LEU cc_start: 0.8581 (tt) cc_final: 0.8236 (tt) REVERT: J 29 MET cc_start: 0.8686 (tpp) cc_final: 0.8252 (tpt) REVERT: J 34 LYS cc_start: 0.9097 (mmtm) cc_final: 0.8653 (mmtp) REVERT: J 47 LYS cc_start: 0.9343 (mppt) cc_final: 0.8991 (mmtm) REVERT: B 81 MET cc_start: 0.9119 (tmm) cc_final: 0.8647 (tmm) REVERT: B 196 MET cc_start: 0.8718 (mpp) cc_final: 0.8462 (mpp) REVERT: B 403 MET cc_start: 0.8902 (mmm) cc_final: 0.8586 (mmm) REVERT: B 961 MET cc_start: 0.7221 (mmp) cc_final: 0.6887 (mmt) REVERT: B 1074 ILE cc_start: 0.9497 (mt) cc_final: 0.9167 (tp) REVERT: B 1081 TYR cc_start: 0.8929 (m-80) cc_final: 0.8633 (m-80) REVERT: B 1152 MET cc_start: 0.8762 (mtt) cc_final: 0.8436 (mtm) REVERT: B 1236 THR cc_start: 0.9007 (p) cc_final: 0.8297 (p) REVERT: B 1601 MET cc_start: 0.8841 (mmp) cc_final: 0.8626 (mmm) REVERT: B 1608 MET cc_start: 0.8811 (mtt) cc_final: 0.8541 (mtt) REVERT: B 1844 LEU cc_start: 0.9712 (tp) cc_final: 0.9489 (tt) REVERT: B 2101 MET cc_start: 0.9290 (ttp) cc_final: 0.8910 (tmm) REVERT: B 2198 MET cc_start: 0.9367 (mmp) cc_final: 0.8582 (mmp) REVERT: B 2211 MET cc_start: 0.9406 (tmm) cc_final: 0.9020 (tmm) REVERT: B 2250 MET cc_start: 0.9702 (mmp) cc_final: 0.9426 (mmp) REVERT: B 2256 TYR cc_start: 0.9043 (t80) cc_final: 0.8841 (t80) REVERT: B 2334 PHE cc_start: 0.8800 (t80) cc_final: 0.8563 (t80) REVERT: B 3673 MET cc_start: 0.8815 (ttt) cc_final: 0.8539 (ttp) REVERT: B 3675 ASP cc_start: 0.9068 (t0) cc_final: 0.8798 (t0) REVERT: B 3723 MET cc_start: 0.9475 (mmt) cc_final: 0.8708 (mmt) REVERT: B 3793 MET cc_start: 0.8302 (ttp) cc_final: 0.8049 (ttp) REVERT: B 4001 MET cc_start: 0.9499 (mmm) cc_final: 0.8980 (mmm) REVERT: B 4064 MET cc_start: 0.9302 (mtm) cc_final: 0.9041 (mtt) REVERT: B 4686 LEU cc_start: 0.8808 (tp) cc_final: 0.8313 (tt) REVERT: B 4704 LEU cc_start: 0.9686 (tt) cc_final: 0.9418 (mt) REVERT: B 4741 LEU cc_start: 0.9700 (mt) cc_final: 0.9393 (mt) REVERT: B 4743 MET cc_start: 0.8240 (mtm) cc_final: 0.7615 (mtm) REVERT: B 4836 GLN cc_start: 0.8928 (mt0) cc_final: 0.8659 (mp10) REVERT: B 4887 MET cc_start: 0.8640 (mtm) cc_final: 0.7916 (mtm) REVERT: B 4969 ASP cc_start: 0.9427 (t0) cc_final: 0.8975 (m-30) REVERT: B 4989 MET cc_start: 0.8620 (tmm) cc_final: 0.8324 (tmm) REVERT: B 4993 MET cc_start: 0.8151 (mtm) cc_final: 0.7928 (mtm) REVERT: E 81 MET cc_start: 0.9126 (tmm) cc_final: 0.8904 (tmm) REVERT: E 192 ASP cc_start: 0.8469 (p0) cc_final: 0.8200 (p0) REVERT: E 196 MET cc_start: 0.8726 (mpp) cc_final: 0.8483 (mpp) REVERT: E 403 MET cc_start: 0.8898 (mmm) cc_final: 0.8569 (mmm) REVERT: E 667 MET cc_start: 0.7389 (tpt) cc_final: 0.7054 (tpt) REVERT: E 757 PHE cc_start: 0.7701 (m-10) cc_final: 0.7497 (m-10) REVERT: E 961 MET cc_start: 0.7308 (mmp) cc_final: 0.6863 (mmt) REVERT: E 1074 ILE cc_start: 0.9495 (mt) cc_final: 0.9230 (tp) REVERT: E 1081 TYR cc_start: 0.8912 (m-80) cc_final: 0.8659 (m-80) REVERT: E 1152 MET cc_start: 0.8770 (mtt) cc_final: 0.8342 (mtm) REVERT: E 1236 THR cc_start: 0.9032 (p) cc_final: 0.8320 (p) REVERT: E 1601 MET cc_start: 0.8792 (mmp) cc_final: 0.8523 (mmm) REVERT: E 1608 MET cc_start: 0.8808 (mtt) cc_final: 0.8524 (mtt) REVERT: E 1950 GLU cc_start: 0.9344 (tt0) cc_final: 0.8862 (tp30) REVERT: E 2101 MET cc_start: 0.9313 (ttp) cc_final: 0.8967 (tmm) REVERT: E 2198 MET cc_start: 0.9347 (mmp) cc_final: 0.8561 (mmp) REVERT: E 2211 MET cc_start: 0.9365 (tmm) cc_final: 0.8976 (tmm) REVERT: E 2250 MET cc_start: 0.9699 (mmp) cc_final: 0.9436 (mmp) REVERT: E 2334 PHE cc_start: 0.8833 (t80) cc_final: 0.8555 (t80) REVERT: E 3675 ASP cc_start: 0.8989 (t0) cc_final: 0.8710 (t0) REVERT: E 3758 MET cc_start: 0.9423 (mmp) cc_final: 0.8887 (tpt) REVERT: E 4001 MET cc_start: 0.9500 (mmm) cc_final: 0.9061 (mmm) REVERT: E 4015 GLU cc_start: 0.9039 (tp30) cc_final: 0.8735 (tp30) REVERT: E 4064 MET cc_start: 0.9291 (mtm) cc_final: 0.9024 (mtt) REVERT: E 4686 LEU cc_start: 0.8830 (tp) cc_final: 0.8334 (tt) REVERT: E 4704 LEU cc_start: 0.9675 (tt) cc_final: 0.9411 (mt) REVERT: E 4730 ASP cc_start: 0.8906 (t0) cc_final: 0.8648 (t0) REVERT: E 4741 LEU cc_start: 0.9716 (mt) cc_final: 0.9500 (mt) REVERT: E 4836 GLN cc_start: 0.9175 (mp10) cc_final: 0.8893 (mp10) REVERT: E 4887 MET cc_start: 0.8854 (mtm) cc_final: 0.8589 (mtm) REVERT: E 4948 GLU cc_start: 0.8951 (tp30) cc_final: 0.8694 (tm-30) REVERT: E 4969 ASP cc_start: 0.9450 (t0) cc_final: 0.8938 (m-30) REVERT: E 4981 GLU cc_start: 0.8618 (mm-30) cc_final: 0.8261 (mm-30) REVERT: E 4989 MET cc_start: 0.8782 (tmm) cc_final: 0.7719 (tmm) REVERT: E 4993 MET cc_start: 0.8078 (mtm) cc_final: 0.7771 (mtm) REVERT: I 81 MET cc_start: 0.9048 (tmm) cc_final: 0.8827 (tmm) REVERT: I 177 GLU cc_start: 0.9162 (tm-30) cc_final: 0.8529 (tm-30) REVERT: I 192 ASP cc_start: 0.8497 (p0) cc_final: 0.8208 (p0) REVERT: I 196 MET cc_start: 0.8778 (mpp) cc_final: 0.8501 (mpp) REVERT: I 403 MET cc_start: 0.8944 (mmm) cc_final: 0.8627 (mmm) REVERT: I 961 MET cc_start: 0.7303 (mmp) cc_final: 0.6682 (mmt) REVERT: I 1074 ILE cc_start: 0.9494 (mt) cc_final: 0.9150 (tp) REVERT: I 1081 TYR cc_start: 0.8941 (m-80) cc_final: 0.8646 (m-80) REVERT: I 1152 MET cc_start: 0.8751 (mtt) cc_final: 0.8436 (mtm) REVERT: I 1236 THR cc_start: 0.9028 (p) cc_final: 0.8324 (p) REVERT: I 1601 MET cc_start: 0.8821 (mmp) cc_final: 0.8606 (mmm) REVERT: I 1608 MET cc_start: 0.8861 (mtt) cc_final: 0.8588 (mtt) REVERT: I 1844 LEU cc_start: 0.9706 (tp) cc_final: 0.9478 (tt) REVERT: I 1950 GLU cc_start: 0.9338 (tt0) cc_final: 0.8862 (tp30) REVERT: I 2101 MET cc_start: 0.9303 (ttp) cc_final: 0.8946 (tmm) REVERT: I 2198 MET cc_start: 0.9335 (mmp) cc_final: 0.8686 (mmp) REVERT: I 2211 MET cc_start: 0.9363 (tmm) cc_final: 0.8958 (tmm) REVERT: I 2250 MET cc_start: 0.9689 (mmp) cc_final: 0.9403 (mmp) REVERT: I 2256 TYR cc_start: 0.9028 (t80) cc_final: 0.8827 (t80) REVERT: I 2334 PHE cc_start: 0.8755 (t80) cc_final: 0.8499 (t80) REVERT: I 3673 MET cc_start: 0.8778 (ttt) cc_final: 0.8510 (ttp) REVERT: I 3758 MET cc_start: 0.9226 (mmm) cc_final: 0.8458 (tpt) REVERT: I 3955 MET cc_start: 0.8867 (ttt) cc_final: 0.8608 (tmm) REVERT: I 3999 MET cc_start: 0.9226 (mmm) cc_final: 0.8633 (tpp) REVERT: I 4001 MET cc_start: 0.9474 (mmm) cc_final: 0.9044 (mmm) REVERT: I 4015 GLU cc_start: 0.9204 (tp30) cc_final: 0.8697 (tp30) REVERT: I 4029 SER cc_start: 0.9832 (m) cc_final: 0.9622 (p) REVERT: I 4064 MET cc_start: 0.9312 (mtm) cc_final: 0.9058 (mtt) REVERT: I 4704 LEU cc_start: 0.9629 (tt) cc_final: 0.9400 (mt) REVERT: I 4741 LEU cc_start: 0.9704 (mt) cc_final: 0.9389 (mt) REVERT: I 4743 MET cc_start: 0.8289 (mtm) cc_final: 0.7685 (mtm) REVERT: I 4836 GLN cc_start: 0.8953 (mt0) cc_final: 0.8657 (mp10) REVERT: I 4948 GLU cc_start: 0.8917 (tp30) cc_final: 0.8633 (tm-30) REVERT: I 4969 ASP cc_start: 0.9421 (t0) cc_final: 0.8933 (m-30) REVERT: I 4993 MET cc_start: 0.8275 (mtm) cc_final: 0.7628 (mtm) REVERT: I 5036 LEU cc_start: 0.8820 (tp) cc_final: 0.8567 (tp) REVERT: G 81 MET cc_start: 0.9144 (tmm) cc_final: 0.8649 (tmm) REVERT: G 196 MET cc_start: 0.8738 (mpp) cc_final: 0.8509 (mpp) REVERT: G 403 MET cc_start: 0.8941 (mmm) cc_final: 0.8618 (mmm) REVERT: G 667 MET cc_start: 0.7391 (tpt) cc_final: 0.7020 (tpt) REVERT: G 961 MET cc_start: 0.7322 (mmp) cc_final: 0.6980 (mmt) REVERT: G 1081 TYR cc_start: 0.8930 (m-80) cc_final: 0.8673 (m-80) REVERT: G 1152 MET cc_start: 0.8712 (mtt) cc_final: 0.8302 (mtm) REVERT: G 1236 THR cc_start: 0.9037 (p) cc_final: 0.8364 (p) REVERT: G 1608 MET cc_start: 0.8777 (mtt) cc_final: 0.8342 (mtt) REVERT: G 1851 MET cc_start: 0.9111 (mmm) cc_final: 0.8017 (mmm) REVERT: G 1944 GLU cc_start: 0.9340 (pt0) cc_final: 0.9099 (pt0) REVERT: G 2101 MET cc_start: 0.9233 (ttp) cc_final: 0.8766 (tmm) REVERT: G 2120 MET cc_start: 0.9107 (mtm) cc_final: 0.8804 (mpp) REVERT: G 2198 MET cc_start: 0.9361 (mmp) cc_final: 0.8797 (tpp) REVERT: G 2211 MET cc_start: 0.9412 (tmm) cc_final: 0.9032 (tmm) REVERT: G 2334 PHE cc_start: 0.8765 (t80) cc_final: 0.8489 (t80) REVERT: G 3675 ASP cc_start: 0.9035 (t0) cc_final: 0.8753 (t0) REVERT: G 3723 MET cc_start: 0.9555 (mmt) cc_final: 0.8947 (mmt) REVERT: G 3793 MET cc_start: 0.8504 (ttm) cc_final: 0.8144 (ttm) REVERT: G 3875 MET cc_start: 0.8534 (mmm) cc_final: 0.8254 (mmm) REVERT: G 4015 GLU cc_start: 0.8891 (tp30) cc_final: 0.8655 (tp30) REVERT: G 4064 MET cc_start: 0.9241 (mtm) cc_final: 0.8526 (mtm) REVERT: G 4245 MET cc_start: 0.9235 (tpp) cc_final: 0.8851 (tpp) REVERT: G 4836 GLN cc_start: 0.8994 (mt0) cc_final: 0.8740 (mp10) REVERT: G 4948 GLU cc_start: 0.8999 (tp30) cc_final: 0.8729 (tm-30) REVERT: G 4969 ASP cc_start: 0.9424 (t0) cc_final: 0.8951 (m-30) REVERT: G 4981 GLU cc_start: 0.8362 (mm-30) cc_final: 0.7822 (mm-30) REVERT: G 4989 MET cc_start: 0.8678 (tmm) cc_final: 0.7757 (tmm) REVERT: G 4993 MET cc_start: 0.8081 (mtm) cc_final: 0.7731 (mtm) outliers start: 3 outliers final: 2 residues processed: 1090 average time/residue: 0.9253 time to fit residues: 1820.9103 Evaluate side-chains 877 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 875 time to evaluate : 8.244 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 21 optimal weight: 20.0000 chunk 32 optimal weight: 30.0000 chunk 38 optimal weight: 20.0000 chunk 24 optimal weight: 8.9990 chunk 23 optimal weight: 5.9990 chunk 17 optimal weight: 9.9990 chunk 15 optimal weight: 0.6980 chunk 11 optimal weight: 30.0000 chunk 7 optimal weight: 8.9990 chunk 26 optimal weight: 8.9990 chunk 19 optimal weight: 5.9990 overall best weight: 6.1388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2933 ASN ** B3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4156 HIS B4574 ASN ** B4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I2933 ASN ** I3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4574 ASN ** I4805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G3643 ASN G4156 HIS ** G4805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8153 moved from start: 0.4762 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.121 123720 Z= 0.370 Angle : 0.768 14.996 168736 Z= 0.387 Chirality : 0.043 0.411 19720 Planarity : 0.005 0.077 22200 Dihedral : 6.034 59.906 18292 Min Nonbonded Distance : 2.002 Molprobity Statistics. All-atom Clashscore : 17.58 Ramachandran Plot: Outliers : 0.10 % Allowed : 12.42 % Favored : 87.48 % Rotamer: Outliers : 0.01 % Allowed : 1.93 % Favored : 98.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 3.05 % Twisted General : 0.22 % 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: -1.87 (0.07), residues: 13356 helix: 0.23 (0.07), residues: 5868 sheet: -1.99 (0.15), residues: 1160 loop : -2.60 (0.08), residues: 6328 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP I3661 HIS 0.018 0.002 HIS I4983 PHE 0.028 0.002 PHE B4959 TYR 0.020 0.002 TYR I1712 ARG 0.007 0.001 ARG B 392 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26712 Ramachandran restraints generated. 13356 Oldfield, 0 Emsley, 13356 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26712 Ramachandran restraints generated. 13356 Oldfield, 0 Emsley, 13356 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1019 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1018 time to evaluate : 8.992 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: F 44 LYS cc_start: 0.9498 (mmtm) cc_final: 0.9292 (mmmm) REVERT: F 47 LYS cc_start: 0.9294 (mppt) cc_final: 0.8957 (mmtm) REVERT: A 47 LYS cc_start: 0.9318 (mppt) cc_final: 0.8926 (mmtm) REVERT: A 103 LEU cc_start: 0.8577 (tt) cc_final: 0.8239 (tt) REVERT: H 44 LYS cc_start: 0.9505 (mmtm) cc_final: 0.9285 (mmmm) REVERT: H 47 LYS cc_start: 0.9380 (mppt) cc_final: 0.9005 (mmtm) REVERT: H 103 LEU cc_start: 0.8626 (tt) cc_final: 0.8297 (tt) REVERT: J 29 MET cc_start: 0.8581 (tpp) cc_final: 0.8266 (tpp) REVERT: J 34 LYS cc_start: 0.9076 (mmtm) cc_final: 0.8603 (mmtm) REVERT: J 47 LYS cc_start: 0.9309 (mppt) cc_final: 0.8934 (mmtm) REVERT: B 81 MET cc_start: 0.9067 (tmm) cc_final: 0.8819 (tmm) REVERT: B 196 MET cc_start: 0.8767 (mpp) cc_final: 0.8499 (mpp) REVERT: B 403 MET cc_start: 0.8931 (mmm) cc_final: 0.8606 (mmm) REVERT: B 961 MET cc_start: 0.7279 (mmp) cc_final: 0.6598 (mmt) REVERT: B 1081 TYR cc_start: 0.8944 (m-80) cc_final: 0.8690 (m-80) REVERT: B 1236 THR cc_start: 0.9092 (p) cc_final: 0.8354 (p) REVERT: B 1601 MET cc_start: 0.8830 (mmp) cc_final: 0.8567 (mmm) REVERT: B 1608 MET cc_start: 0.8941 (mtt) cc_final: 0.8632 (mtt) REVERT: B 1730 MET cc_start: 0.8844 (ppp) cc_final: 0.8274 (ppp) REVERT: B 1844 LEU cc_start: 0.9730 (tp) cc_final: 0.9513 (tt) REVERT: B 2101 MET cc_start: 0.9292 (ttp) cc_final: 0.8902 (tmm) REVERT: B 2198 MET cc_start: 0.9332 (mmp) cc_final: 0.8511 (mmp) REVERT: B 2211 MET cc_start: 0.9382 (tmm) cc_final: 0.8998 (tmm) REVERT: B 2250 MET cc_start: 0.9738 (mmp) cc_final: 0.9496 (mmp) REVERT: B 3673 MET cc_start: 0.8848 (ttt) cc_final: 0.8574 (ttp) REVERT: B 3723 MET cc_start: 0.9458 (mmt) cc_final: 0.8737 (mmt) REVERT: B 3793 MET cc_start: 0.8340 (ttp) cc_final: 0.8076 (ttp) REVERT: B 4057 MET cc_start: 0.9255 (ttt) cc_final: 0.9012 (ttt) REVERT: B 4097 MET cc_start: 0.8997 (mtt) cc_final: 0.8762 (mtt) REVERT: B 4686 LEU cc_start: 0.8830 (tp) cc_final: 0.8337 (tt) REVERT: B 4704 LEU cc_start: 0.9685 (tt) cc_final: 0.9431 (mt) REVERT: B 4730 ASP cc_start: 0.8963 (t0) cc_final: 0.8714 (t0) REVERT: B 4743 MET cc_start: 0.8257 (mtm) cc_final: 0.7892 (mtm) REVERT: B 4836 GLN cc_start: 0.8936 (mt0) cc_final: 0.8655 (mp10) REVERT: B 4887 MET cc_start: 0.8466 (mtm) cc_final: 0.7921 (mtm) REVERT: B 4969 ASP cc_start: 0.9474 (t0) cc_final: 0.9091 (m-30) REVERT: B 4989 MET cc_start: 0.8803 (tmm) cc_final: 0.8267 (tmm) REVERT: B 4993 MET cc_start: 0.8282 (mtm) cc_final: 0.7335 (mtm) REVERT: B 5036 LEU cc_start: 0.8847 (tp) cc_final: 0.8604 (tp) REVERT: E 81 MET cc_start: 0.9082 (tmm) cc_final: 0.8847 (tmm) REVERT: E 196 MET cc_start: 0.8779 (mpp) cc_final: 0.8470 (mpp) REVERT: E 403 MET cc_start: 0.8983 (mmm) cc_final: 0.8649 (mmm) REVERT: E 667 MET cc_start: 0.7390 (tpt) cc_final: 0.7019 (tpt) REVERT: E 961 MET cc_start: 0.6851 (mmp) cc_final: 0.6220 (mmt) REVERT: E 1081 TYR cc_start: 0.8922 (m-80) cc_final: 0.8681 (m-80) REVERT: E 1236 THR cc_start: 0.9100 (p) cc_final: 0.8361 (p) REVERT: E 1601 MET cc_start: 0.8747 (mmp) cc_final: 0.8506 (mmm) REVERT: E 1608 MET cc_start: 0.8898 (mtt) cc_final: 0.8561 (mtt) REVERT: E 1730 MET cc_start: 0.8864 (ppp) cc_final: 0.8348 (ppp) REVERT: E 1950 GLU cc_start: 0.9395 (tt0) cc_final: 0.8881 (tp30) REVERT: E 2101 MET cc_start: 0.9381 (ttp) cc_final: 0.8879 (tmm) REVERT: E 2186 MET cc_start: 0.9561 (mmm) cc_final: 0.9344 (mmm) REVERT: E 2198 MET cc_start: 0.9350 (mmp) cc_final: 0.8631 (mmp) REVERT: E 2211 MET cc_start: 0.9370 (tmm) cc_final: 0.8982 (tmm) REVERT: E 2250 MET cc_start: 0.9742 (mmp) cc_final: 0.9511 (mmp) REVERT: E 2334 PHE cc_start: 0.8843 (t80) cc_final: 0.8617 (t80) REVERT: E 2766 TRP cc_start: 0.6938 (t60) cc_final: 0.6619 (m-10) REVERT: E 3675 ASP cc_start: 0.9020 (t0) cc_final: 0.8738 (t0) REVERT: E 3758 MET cc_start: 0.9438 (mmp) cc_final: 0.8871 (tpt) REVERT: E 3875 MET cc_start: 0.8549 (mmm) cc_final: 0.8265 (mmm) REVERT: E 4015 GLU cc_start: 0.9080 (tp30) cc_final: 0.8784 (tp30) REVERT: E 4057 MET cc_start: 0.9253 (ttt) cc_final: 0.8939 (ttt) REVERT: E 4686 LEU cc_start: 0.8880 (tp) cc_final: 0.8451 (tt) REVERT: E 4704 LEU cc_start: 0.9674 (tt) cc_final: 0.9440 (mt) REVERT: E 4730 ASP cc_start: 0.8968 (t0) cc_final: 0.8751 (t0) REVERT: E 4836 GLN cc_start: 0.9205 (mp10) cc_final: 0.8985 (mp10) REVERT: E 4887 MET cc_start: 0.8858 (mtm) cc_final: 0.8479 (mtm) REVERT: E 4969 ASP cc_start: 0.9471 (t0) cc_final: 0.8977 (m-30) REVERT: E 4981 GLU cc_start: 0.8622 (mm-30) cc_final: 0.8342 (mm-30) REVERT: E 4989 MET cc_start: 0.8720 (tmm) cc_final: 0.8246 (tmm) REVERT: E 4993 MET cc_start: 0.8189 (mtm) cc_final: 0.7934 (mtm) REVERT: I 81 MET cc_start: 0.9068 (tmm) cc_final: 0.8823 (tmm) REVERT: I 177 GLU cc_start: 0.9182 (tm-30) cc_final: 0.8489 (tm-30) REVERT: I 196 MET cc_start: 0.8830 (mpp) cc_final: 0.8550 (mpp) REVERT: I 403 MET cc_start: 0.8973 (mmm) cc_final: 0.8652 (mmm) REVERT: I 961 MET cc_start: 0.7920 (mmp) cc_final: 0.7247 (mmt) REVERT: I 1081 TYR cc_start: 0.8955 (m-80) cc_final: 0.8665 (m-80) REVERT: I 1236 THR cc_start: 0.9080 (p) cc_final: 0.8317 (p) REVERT: I 1601 MET cc_start: 0.8815 (mmp) cc_final: 0.8554 (mmm) REVERT: I 1608 MET cc_start: 0.8935 (mtt) cc_final: 0.8603 (mtt) REVERT: I 1730 MET cc_start: 0.8814 (ppp) cc_final: 0.8265 (ppp) REVERT: I 1844 LEU cc_start: 0.9734 (tp) cc_final: 0.9519 (tt) REVERT: I 2101 MET cc_start: 0.9303 (ttp) cc_final: 0.8906 (tmm) REVERT: I 2186 MET cc_start: 0.9560 (mmm) cc_final: 0.9332 (mmm) REVERT: I 2198 MET cc_start: 0.9334 (mmp) cc_final: 0.8707 (mmp) REVERT: I 2211 MET cc_start: 0.9389 (tmm) cc_final: 0.8994 (tmm) REVERT: I 2256 TYR cc_start: 0.9094 (t80) cc_final: 0.8881 (t80) REVERT: I 3673 MET cc_start: 0.8861 (ttt) cc_final: 0.8552 (ttp) REVERT: I 3758 MET cc_start: 0.9259 (mmm) cc_final: 0.8432 (tpt) REVERT: I 3955 MET cc_start: 0.8946 (ttt) cc_final: 0.8665 (tmm) REVERT: I 3999 MET cc_start: 0.9325 (mmm) cc_final: 0.8789 (tpp) REVERT: I 4001 MET cc_start: 0.9416 (mmm) cc_final: 0.9104 (mmm) REVERT: I 4015 GLU cc_start: 0.9308 (tp30) cc_final: 0.8858 (tp30) REVERT: I 4029 SER cc_start: 0.9810 (m) cc_final: 0.9590 (p) REVERT: I 4704 LEU cc_start: 0.9671 (tt) cc_final: 0.9424 (mt) REVERT: I 4730 ASP cc_start: 0.9019 (t0) cc_final: 0.8798 (t0) REVERT: I 4743 MET cc_start: 0.8251 (mtm) cc_final: 0.7910 (mtm) REVERT: I 4836 GLN cc_start: 0.8949 (mt0) cc_final: 0.8671 (mp10) REVERT: I 4969 ASP cc_start: 0.9462 (t0) cc_final: 0.8963 (m-30) REVERT: I 4989 MET cc_start: 0.8673 (tmm) cc_final: 0.7723 (tmm) REVERT: I 4993 MET cc_start: 0.8145 (mtm) cc_final: 0.7692 (mtm) REVERT: I 5036 LEU cc_start: 0.8894 (tp) cc_final: 0.8641 (tp) REVERT: G 81 MET cc_start: 0.9084 (tmm) cc_final: 0.8821 (tmm) REVERT: G 196 MET cc_start: 0.8763 (mpp) cc_final: 0.8498 (mpp) REVERT: G 403 MET cc_start: 0.8971 (mmm) cc_final: 0.8645 (mmm) REVERT: G 667 MET cc_start: 0.7490 (tpt) cc_final: 0.7148 (tpt) REVERT: G 961 MET cc_start: 0.7315 (mmp) cc_final: 0.6635 (mmt) REVERT: G 1081 TYR cc_start: 0.8943 (m-80) cc_final: 0.8691 (m-80) REVERT: G 1236 THR cc_start: 0.9101 (p) cc_final: 0.8394 (p) REVERT: G 1601 MET cc_start: 0.8793 (mmp) cc_final: 0.8527 (mmm) REVERT: G 1608 MET cc_start: 0.8912 (mtt) cc_final: 0.8578 (mtt) REVERT: G 1730 MET cc_start: 0.8859 (ppp) cc_final: 0.8298 (ppp) REVERT: G 1944 GLU cc_start: 0.9386 (pt0) cc_final: 0.9112 (pt0) REVERT: G 2101 MET cc_start: 0.9219 (ttp) cc_final: 0.8676 (tmm) REVERT: G 2120 MET cc_start: 0.9137 (mtm) cc_final: 0.8848 (mpp) REVERT: G 2198 MET cc_start: 0.9356 (mmp) cc_final: 0.8866 (tpp) REVERT: G 2211 MET cc_start: 0.9388 (tmm) cc_final: 0.9017 (tmm) REVERT: G 2250 MET cc_start: 0.9745 (mmp) cc_final: 0.9491 (mmp) REVERT: G 3675 ASP cc_start: 0.9052 (t0) cc_final: 0.8778 (t0) REVERT: G 3723 MET cc_start: 0.9532 (mmt) cc_final: 0.8868 (mmt) REVERT: G 3793 MET cc_start: 0.8536 (ttm) cc_final: 0.8250 (ttm) REVERT: G 3875 MET cc_start: 0.8539 (mmm) cc_final: 0.8294 (mmm) REVERT: G 3996 PHE cc_start: 0.8902 (m-80) cc_final: 0.8470 (m-10) REVERT: G 4015 GLU cc_start: 0.8961 (tp30) cc_final: 0.8595 (tp30) REVERT: G 4064 MET cc_start: 0.9245 (mtm) cc_final: 0.8408 (mtt) REVERT: G 4836 GLN cc_start: 0.9043 (mt0) cc_final: 0.8829 (mp10) REVERT: G 4948 GLU cc_start: 0.8975 (tp30) cc_final: 0.8666 (tm-30) REVERT: G 4969 ASP cc_start: 0.9463 (t0) cc_final: 0.9064 (m-30) REVERT: G 4989 MET cc_start: 0.8581 (tmm) cc_final: 0.8308 (tmm) REVERT: G 4993 MET cc_start: 0.8287 (mtm) cc_final: 0.8056 (mtm) outliers start: 1 outliers final: 0 residues processed: 1019 average time/residue: 0.9551 time to fit residues: 1755.1105 Evaluate side-chains 833 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 833 time to evaluate : 8.692 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 3 optimal weight: 10.0000 chunk 30 optimal weight: 20.0000 chunk 35 optimal weight: 10.0000 chunk 36 optimal weight: 8.9990 chunk 33 optimal weight: 10.0000 chunk 21 optimal weight: 30.0000 chunk 15 optimal weight: 10.0000 chunk 28 optimal weight: 0.0030 chunk 11 optimal weight: 30.0000 chunk 32 optimal weight: 10.0000 chunk 23 optimal weight: 7.9990 overall best weight: 7.4002 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B3897 ASN ** B4805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E4574 ASN ** E4805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4812 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I3896 ASN I3897 ASN ** I4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G2187 ASN ** G3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G3897 ASN ** G4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8177 moved from start: 0.5124 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.139 123720 Z= 0.433 Angle : 0.837 17.447 168736 Z= 0.421 Chirality : 0.045 0.363 19720 Planarity : 0.005 0.075 22200 Dihedral : 6.235 55.129 18292 Min Nonbonded Distance : 2.032 Molprobity Statistics. All-atom Clashscore : 19.89 Ramachandran Plot: Outliers : 0.10 % Allowed : 13.26 % Favored : 86.64 % Rotamer: Outliers : 0.01 % Allowed : 1.53 % Favored : 98.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 3.05 % Twisted General : 0.25 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.14 (0.07), residues: 13356 helix: -0.02 (0.07), residues: 5912 sheet: -1.96 (0.16), residues: 1108 loop : -2.77 (0.07), residues: 6336 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP B 356 HIS 0.012 0.002 HIS E 720 PHE 0.036 0.003 PHE E4959 TYR 0.025 0.002 TYR I1051 ARG 0.017 0.001 ARG I3773 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26712 Ramachandran restraints generated. 13356 Oldfield, 0 Emsley, 13356 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26712 Ramachandran restraints generated. 13356 Oldfield, 0 Emsley, 13356 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 994 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 993 time to evaluate : 9.030 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: F 44 LYS cc_start: 0.9540 (mmtm) cc_final: 0.9340 (mmmm) REVERT: F 47 LYS cc_start: 0.9316 (mppt) cc_final: 0.8949 (mmtm) REVERT: A 47 LYS cc_start: 0.9329 (mppt) cc_final: 0.8928 (mmtm) REVERT: A 103 LEU cc_start: 0.8739 (tt) cc_final: 0.8471 (tt) REVERT: H 44 LYS cc_start: 0.9538 (mmtm) cc_final: 0.9322 (ttpp) REVERT: H 47 LYS cc_start: 0.9367 (mppt) cc_final: 0.8915 (mmtm) REVERT: H 103 LEU cc_start: 0.8636 (tt) cc_final: 0.8322 (tt) REVERT: J 29 MET cc_start: 0.8532 (tpp) cc_final: 0.8056 (tpp) REVERT: J 47 LYS cc_start: 0.9299 (mppt) cc_final: 0.8918 (mmtm) REVERT: B 81 MET cc_start: 0.9044 (tmm) cc_final: 0.8669 (tmm) REVERT: B 196 MET cc_start: 0.8808 (mpp) cc_final: 0.8581 (mpp) REVERT: B 667 MET cc_start: 0.7074 (tpt) cc_final: 0.6753 (tpt) REVERT: B 961 MET cc_start: 0.7217 (mmp) cc_final: 0.6590 (mmt) REVERT: B 1081 TYR cc_start: 0.8958 (m-80) cc_final: 0.8713 (m-80) REVERT: B 1152 MET cc_start: 0.8869 (mtp) cc_final: 0.8184 (mtt) REVERT: B 1608 MET cc_start: 0.8980 (mtt) cc_final: 0.8611 (mtt) REVERT: B 1730 MET cc_start: 0.8798 (ppp) cc_final: 0.8283 (ppp) REVERT: B 1844 LEU cc_start: 0.9732 (tp) cc_final: 0.9525 (tt) REVERT: B 2101 MET cc_start: 0.9355 (ttp) cc_final: 0.9038 (tmm) REVERT: B 2178 MET cc_start: 0.9036 (tmm) cc_final: 0.8765 (tmm) REVERT: B 2186 MET cc_start: 0.9560 (mmm) cc_final: 0.9296 (mmm) REVERT: B 2198 MET cc_start: 0.9371 (mmp) cc_final: 0.8632 (mmp) REVERT: B 2211 MET cc_start: 0.9396 (tmm) cc_final: 0.9017 (tmm) REVERT: B 2250 MET cc_start: 0.9711 (mmp) cc_final: 0.9461 (mmp) REVERT: B 2256 TYR cc_start: 0.9129 (t80) cc_final: 0.8920 (t80) REVERT: B 3673 MET cc_start: 0.8888 (ttt) cc_final: 0.8500 (ttp) REVERT: B 4023 MET cc_start: 0.9538 (tmm) cc_final: 0.9036 (tmm) REVERT: B 4686 LEU cc_start: 0.8879 (tp) cc_final: 0.8340 (tt) REVERT: B 4730 ASP cc_start: 0.8977 (t0) cc_final: 0.8728 (t0) REVERT: B 4887 MET cc_start: 0.8532 (mtm) cc_final: 0.7883 (mtm) REVERT: B 4969 ASP cc_start: 0.9473 (t0) cc_final: 0.9085 (m-30) REVERT: B 4989 MET cc_start: 0.8899 (tmm) cc_final: 0.8604 (tmm) REVERT: B 4993 MET cc_start: 0.8538 (mtm) cc_final: 0.8099 (mtm) REVERT: E 81 MET cc_start: 0.9029 (tmm) cc_final: 0.8660 (tmm) REVERT: E 196 MET cc_start: 0.8807 (mpp) cc_final: 0.8597 (mpp) REVERT: E 568 LEU cc_start: 0.9697 (mt) cc_final: 0.9261 (tt) REVERT: E 961 MET cc_start: 0.7357 (mmp) cc_final: 0.6813 (mmt) REVERT: E 1081 TYR cc_start: 0.8945 (m-80) cc_final: 0.8705 (m-80) REVERT: E 1152 MET cc_start: 0.8911 (mtp) cc_final: 0.8211 (mtt) REVERT: E 1608 MET cc_start: 0.8980 (mtt) cc_final: 0.8613 (mtt) REVERT: E 1730 MET cc_start: 0.8852 (ppp) cc_final: 0.8373 (ppp) REVERT: E 2101 MET cc_start: 0.9270 (ttp) cc_final: 0.8846 (tmm) REVERT: E 2178 MET cc_start: 0.9081 (tmm) cc_final: 0.8743 (tmm) REVERT: E 2186 MET cc_start: 0.9552 (mmm) cc_final: 0.9292 (mmm) REVERT: E 2198 MET cc_start: 0.9343 (mmp) cc_final: 0.8724 (mmp) REVERT: E 2211 MET cc_start: 0.9385 (tmm) cc_final: 0.9003 (tmm) REVERT: E 2250 MET cc_start: 0.9708 (mmp) cc_final: 0.9434 (mmp) REVERT: E 2256 TYR cc_start: 0.9129 (t80) cc_final: 0.8916 (t80) REVERT: E 2766 TRP cc_start: 0.6656 (t60) cc_final: 0.6360 (m-10) REVERT: E 3758 MET cc_start: 0.9461 (mmp) cc_final: 0.8936 (tpt) REVERT: E 3875 MET cc_start: 0.8645 (mmm) cc_final: 0.8445 (mmm) REVERT: E 4015 GLU cc_start: 0.9169 (tp30) cc_final: 0.8879 (tp30) REVERT: E 4686 LEU cc_start: 0.8931 (tp) cc_final: 0.8413 (tt) REVERT: E 4730 ASP cc_start: 0.8989 (t0) cc_final: 0.8787 (t0) REVERT: E 4887 MET cc_start: 0.8826 (mtm) cc_final: 0.8371 (mtm) REVERT: E 4954 MET cc_start: 0.9013 (mmm) cc_final: 0.8786 (mmp) REVERT: E 4969 ASP cc_start: 0.9483 (t0) cc_final: 0.9079 (m-30) REVERT: E 4981 GLU cc_start: 0.8694 (mm-30) cc_final: 0.8399 (mm-30) REVERT: E 4989 MET cc_start: 0.8844 (tmm) cc_final: 0.8463 (tmm) REVERT: E 4993 MET cc_start: 0.8555 (mtm) cc_final: 0.8258 (mtm) REVERT: I 81 MET cc_start: 0.9023 (tmm) cc_final: 0.8642 (tmm) REVERT: I 177 GLU cc_start: 0.9153 (tm-30) cc_final: 0.8444 (tm-30) REVERT: I 196 MET cc_start: 0.8815 (mpp) cc_final: 0.8566 (mpp) REVERT: I 667 MET cc_start: 0.7049 (tpt) cc_final: 0.6747 (tpt) REVERT: I 961 MET cc_start: 0.7436 (mmp) cc_final: 0.7192 (mmt) REVERT: I 1081 TYR cc_start: 0.8967 (m-80) cc_final: 0.8725 (m-80) REVERT: I 1152 MET cc_start: 0.8889 (mtp) cc_final: 0.8189 (mtt) REVERT: I 1170 MET cc_start: 0.8169 (mmp) cc_final: 0.7968 (mmp) REVERT: I 1236 THR cc_start: 0.9108 (p) cc_final: 0.8331 (p) REVERT: I 1608 MET cc_start: 0.9004 (mtt) cc_final: 0.8669 (mtt) REVERT: I 1730 MET cc_start: 0.8770 (ppp) cc_final: 0.8282 (ppp) REVERT: I 1844 LEU cc_start: 0.9737 (tp) cc_final: 0.9526 (tt) REVERT: I 2101 MET cc_start: 0.9352 (ttp) cc_final: 0.9022 (tmm) REVERT: I 2178 MET cc_start: 0.9036 (tmm) cc_final: 0.8791 (tmm) REVERT: I 2186 MET cc_start: 0.9552 (mmm) cc_final: 0.9281 (mmm) REVERT: I 2198 MET cc_start: 0.9372 (mmp) cc_final: 0.8742 (mmp) REVERT: I 2211 MET cc_start: 0.9358 (tmm) cc_final: 0.8983 (tmm) REVERT: I 3673 MET cc_start: 0.8872 (ttt) cc_final: 0.8469 (ttp) REVERT: I 3758 MET cc_start: 0.9268 (mmm) cc_final: 0.8964 (tpp) REVERT: I 3955 MET cc_start: 0.9007 (ttt) cc_final: 0.8711 (tmm) REVERT: I 3999 MET cc_start: 0.9332 (mmm) cc_final: 0.8773 (tpp) REVERT: I 4001 MET cc_start: 0.9509 (mmm) cc_final: 0.9135 (mmm) REVERT: I 4015 GLU cc_start: 0.9362 (tp30) cc_final: 0.8963 (tp30) REVERT: I 4056 GLU cc_start: 0.9070 (pp20) cc_final: 0.8869 (pp20) REVERT: I 4172 GLU cc_start: 0.9284 (tp30) cc_final: 0.8952 (pp20) REVERT: I 4730 ASP cc_start: 0.9044 (t0) cc_final: 0.8829 (t0) REVERT: I 4836 GLN cc_start: 0.9006 (mt0) cc_final: 0.8686 (mp10) REVERT: I 4969 ASP cc_start: 0.9462 (t0) cc_final: 0.9076 (m-30) REVERT: I 4989 MET cc_start: 0.8646 (tmm) cc_final: 0.8344 (tmm) REVERT: I 4993 MET cc_start: 0.8488 (mtm) cc_final: 0.8120 (mtm) REVERT: G 81 MET cc_start: 0.9078 (tmm) cc_final: 0.8712 (tmm) REVERT: G 108 LEU cc_start: 0.9111 (tp) cc_final: 0.8789 (tp) REVERT: G 196 MET cc_start: 0.8802 (mpp) cc_final: 0.8575 (mpp) REVERT: G 961 MET cc_start: 0.7623 (mmp) cc_final: 0.6993 (mmt) REVERT: G 1081 TYR cc_start: 0.8964 (m-80) cc_final: 0.8715 (m-80) REVERT: G 1152 MET cc_start: 0.8878 (mtp) cc_final: 0.8191 (mtt) REVERT: G 1608 MET cc_start: 0.8966 (mtt) cc_final: 0.8571 (mtt) REVERT: G 2101 MET cc_start: 0.9258 (ttp) cc_final: 0.8921 (tmm) REVERT: G 2120 MET cc_start: 0.9152 (mtm) cc_final: 0.8878 (mpp) REVERT: G 2178 MET cc_start: 0.9071 (tmm) cc_final: 0.8767 (tmm) REVERT: G 2186 MET cc_start: 0.9558 (mmm) cc_final: 0.9300 (mmm) REVERT: G 2198 MET cc_start: 0.9413 (mmp) cc_final: 0.8932 (tpp) REVERT: G 2211 MET cc_start: 0.9396 (tmm) cc_final: 0.9017 (tmm) REVERT: G 2256 TYR cc_start: 0.9103 (t80) cc_final: 0.8892 (t80) REVERT: G 3675 ASP cc_start: 0.9035 (t0) cc_final: 0.8762 (t0) REVERT: G 4015 GLU cc_start: 0.9080 (tp30) cc_final: 0.8704 (tp30) REVERT: G 4064 MET cc_start: 0.9273 (mtm) cc_final: 0.9047 (mtm) REVERT: G 4741 LEU cc_start: 0.9656 (mt) cc_final: 0.8951 (mt) REVERT: G 4836 GLN cc_start: 0.9161 (mt0) cc_final: 0.8910 (mp10) REVERT: G 4969 ASP cc_start: 0.9468 (t0) cc_final: 0.9063 (m-30) REVERT: G 4989 MET cc_start: 0.8803 (tmm) cc_final: 0.8318 (tmm) REVERT: G 4993 MET cc_start: 0.8463 (mtm) cc_final: 0.8091 (mtm) outliers start: 1 outliers final: 1 residues processed: 994 average time/residue: 1.0604 time to fit residues: 1896.9772 Evaluate side-chains 805 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 804 time to evaluate : 8.994 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 37 optimal weight: 9.9990 chunk 23 optimal weight: 5.9990 chunk 18 optimal weight: 0.9990 chunk 26 optimal weight: 20.0000 chunk 39 optimal weight: 0.1980 chunk 36 optimal weight: 20.0000 chunk 31 optimal weight: 20.0000 chunk 3 optimal weight: 6.9990 chunk 24 optimal weight: 0.9980 chunk 19 optimal weight: 0.6980 chunk 25 optimal weight: 7.9990 overall best weight: 1.7784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1203 ASN ** B1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2187 ASN ** B4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 203 ASN ** E 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1203 ASN ** E1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2187 ASN E3897 ASN ** E4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1203 ASN ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I2187 ASN ** I4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1203 ASN ** G1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G2187 ASN ** G4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8091 moved from start: 0.5041 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.063 123720 Z= 0.178 Angle : 0.667 14.290 168736 Z= 0.332 Chirality : 0.040 0.378 19720 Planarity : 0.004 0.068 22200 Dihedral : 5.700 44.594 18292 Min Nonbonded Distance : 2.118 Molprobity Statistics. All-atom Clashscore : 13.71 Ramachandran Plot: Outliers : 0.13 % Allowed : 9.70 % Favored : 90.18 % Rotamer: Outliers : 0.01 % Allowed : 0.59 % Favored : 99.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 2.13 % Twisted General : 0.21 % 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 (0.07), residues: 13356 helix: 0.55 (0.07), residues: 5844 sheet: -1.83 (0.15), residues: 1132 loop : -2.50 (0.08), residues: 6380 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP G3661 HIS 0.009 0.001 HIS E3771 PHE 0.038 0.002 PHE G2337 TYR 0.026 0.002 TYR G5014 ARG 0.011 0.001 ARG B3773 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26712 Ramachandran restraints generated. 13356 Oldfield, 0 Emsley, 13356 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26712 Ramachandran restraints generated. 13356 Oldfield, 0 Emsley, 13356 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1134 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1133 time to evaluate : 9.151 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: F 44 LYS cc_start: 0.9528 (mmtm) cc_final: 0.9325 (mmmm) REVERT: F 47 LYS cc_start: 0.9284 (mppt) cc_final: 0.8955 (mmtm) REVERT: A 26 TYR cc_start: 0.7504 (p90) cc_final: 0.7151 (p90) REVERT: A 34 LYS cc_start: 0.8860 (mmtm) cc_final: 0.8062 (mmtm) REVERT: A 47 LYS cc_start: 0.9305 (mppt) cc_final: 0.8963 (mmtm) REVERT: A 103 LEU cc_start: 0.8518 (tt) cc_final: 0.8124 (tt) REVERT: H 44 LYS cc_start: 0.9523 (mmtm) cc_final: 0.9319 (ttpp) REVERT: H 47 LYS cc_start: 0.9309 (mppt) cc_final: 0.8901 (mmtm) REVERT: H 103 LEU cc_start: 0.8581 (tt) cc_final: 0.8222 (tt) REVERT: J 26 TYR cc_start: 0.7479 (p90) cc_final: 0.7141 (p90) REVERT: J 29 MET cc_start: 0.8654 (tpp) cc_final: 0.8306 (tpp) REVERT: J 34 LYS cc_start: 0.8949 (mmtm) cc_final: 0.8273 (mmtp) REVERT: J 47 LYS cc_start: 0.9279 (mppt) cc_final: 0.8938 (mmtm) REVERT: B 81 MET cc_start: 0.9072 (tmm) cc_final: 0.8712 (tmm) REVERT: B 196 MET cc_start: 0.8710 (mpp) cc_final: 0.8463 (mpp) REVERT: B 453 GLU cc_start: 0.9226 (tp30) cc_final: 0.8976 (tp30) REVERT: B 568 LEU cc_start: 0.9636 (mt) cc_final: 0.9279 (tt) REVERT: B 667 MET cc_start: 0.6932 (tpt) cc_final: 0.6639 (tpt) REVERT: B 1081 TYR cc_start: 0.8862 (m-80) cc_final: 0.8629 (m-80) REVERT: B 1100 MET cc_start: 0.7753 (pmm) cc_final: 0.7252 (pmm) REVERT: B 1152 MET cc_start: 0.8766 (mtp) cc_final: 0.8113 (mtt) REVERT: B 1170 MET cc_start: 0.8273 (mmp) cc_final: 0.7899 (mmp) REVERT: B 1236 THR cc_start: 0.9021 (p) cc_final: 0.8237 (p) REVERT: B 1608 MET cc_start: 0.8820 (mtt) cc_final: 0.8582 (mtt) REVERT: B 2101 MET cc_start: 0.9363 (ttp) cc_final: 0.8938 (tmm) REVERT: B 2186 MET cc_start: 0.9483 (mmm) cc_final: 0.9249 (mmm) REVERT: B 2198 MET cc_start: 0.9385 (mmp) cc_final: 0.8515 (mmp) REVERT: B 2211 MET cc_start: 0.9328 (tmm) cc_final: 0.9088 (tmm) REVERT: B 2334 PHE cc_start: 0.8765 (t80) cc_final: 0.8536 (t80) REVERT: B 3673 MET cc_start: 0.8825 (ttt) cc_final: 0.8572 (ttp) REVERT: B 3723 MET cc_start: 0.9483 (mmt) cc_final: 0.8960 (mmt) REVERT: B 3758 MET cc_start: 0.9367 (mmp) cc_final: 0.8852 (tpt) REVERT: B 3996 PHE cc_start: 0.8929 (m-10) cc_final: 0.8463 (m-10) REVERT: B 4023 MET cc_start: 0.9500 (tmm) cc_final: 0.9022 (tmm) REVERT: B 4064 MET cc_start: 0.9074 (mtt) cc_final: 0.8267 (mtm) REVERT: B 4172 GLU cc_start: 0.9268 (tp30) cc_final: 0.8927 (pp20) REVERT: B 4686 LEU cc_start: 0.8792 (tp) cc_final: 0.8449 (tt) REVERT: B 4887 MET cc_start: 0.8392 (mtm) cc_final: 0.7918 (mtm) REVERT: B 4969 ASP cc_start: 0.9467 (t0) cc_final: 0.9064 (m-30) REVERT: B 4981 GLU cc_start: 0.8404 (mm-30) cc_final: 0.8068 (mm-30) REVERT: B 4993 MET cc_start: 0.8168 (mtm) cc_final: 0.7743 (mtm) REVERT: B 5013 MET cc_start: 0.8766 (ttm) cc_final: 0.8182 (tmm) REVERT: E 81 MET cc_start: 0.9071 (tmm) cc_final: 0.8700 (tmm) REVERT: E 195 PHE cc_start: 0.5538 (m-10) cc_final: 0.5305 (m-10) REVERT: E 196 MET cc_start: 0.8703 (mpp) cc_final: 0.8459 (mpp) REVERT: E 453 GLU cc_start: 0.9226 (tp30) cc_final: 0.8981 (tp30) REVERT: E 568 LEU cc_start: 0.9672 (mt) cc_final: 0.9301 (tt) REVERT: E 1152 MET cc_start: 0.8751 (mtp) cc_final: 0.8125 (mtt) REVERT: E 1170 MET cc_start: 0.8258 (mmp) cc_final: 0.7892 (mmp) REVERT: E 1236 THR cc_start: 0.9041 (p) cc_final: 0.8232 (p) REVERT: E 1260 MET cc_start: 0.8841 (mmm) cc_final: 0.8564 (mmm) REVERT: E 1601 MET cc_start: 0.8680 (mmp) cc_final: 0.8354 (mmm) REVERT: E 1608 MET cc_start: 0.8808 (mtt) cc_final: 0.8490 (mtt) REVERT: E 1851 MET cc_start: 0.8316 (mmt) cc_final: 0.7795 (mmm) REVERT: E 2101 MET cc_start: 0.9333 (ttp) cc_final: 0.8892 (tmm) REVERT: E 2178 MET cc_start: 0.8984 (tmm) cc_final: 0.8724 (tmm) REVERT: E 2186 MET cc_start: 0.9514 (mmm) cc_final: 0.9256 (mmm) REVERT: E 2198 MET cc_start: 0.9358 (mmp) cc_final: 0.8590 (mmp) REVERT: E 2211 MET cc_start: 0.9356 (tmm) cc_final: 0.9136 (tmm) REVERT: E 2256 TYR cc_start: 0.9011 (t80) cc_final: 0.8796 (t80) REVERT: E 2334 PHE cc_start: 0.8765 (t80) cc_final: 0.8497 (t80) REVERT: E 2766 TRP cc_start: 0.6637 (t60) cc_final: 0.6365 (m-10) REVERT: E 3675 ASP cc_start: 0.8870 (t0) cc_final: 0.8639 (t0) REVERT: E 3723 MET cc_start: 0.9490 (mmt) cc_final: 0.8806 (mmt) REVERT: E 3758 MET cc_start: 0.9380 (mmp) cc_final: 0.8788 (tpt) REVERT: E 3875 MET cc_start: 0.8710 (mmm) cc_final: 0.8505 (mmm) REVERT: E 3999 MET cc_start: 0.8737 (mtp) cc_final: 0.8418 (tpp) REVERT: E 4023 MET cc_start: 0.9535 (tmm) cc_final: 0.9052 (tmm) REVERT: E 4064 MET cc_start: 0.9077 (mtt) cc_final: 0.8260 (mtm) REVERT: E 4686 LEU cc_start: 0.8805 (tp) cc_final: 0.8470 (tt) REVERT: E 4730 ASP cc_start: 0.8810 (t0) cc_final: 0.8552 (t0) REVERT: E 4887 MET cc_start: 0.8830 (mtm) cc_final: 0.8521 (mtm) REVERT: E 4944 ARG cc_start: 0.7840 (ttp-170) cc_final: 0.7295 (ttt180) REVERT: E 4948 GLU cc_start: 0.8978 (tp30) cc_final: 0.8657 (tm-30) REVERT: E 4969 ASP cc_start: 0.9449 (t0) cc_final: 0.8997 (m-30) REVERT: E 4981 GLU cc_start: 0.8602 (mm-30) cc_final: 0.8386 (mm-30) REVERT: E 4989 MET cc_start: 0.8505 (tmm) cc_final: 0.8176 (tmm) REVERT: E 4993 MET cc_start: 0.8273 (mtm) cc_final: 0.7837 (mtm) REVERT: I 81 MET cc_start: 0.9062 (tmm) cc_final: 0.8702 (tmm) REVERT: I 150 MET cc_start: 0.9347 (mtp) cc_final: 0.9111 (mtt) REVERT: I 177 GLU cc_start: 0.8992 (tm-30) cc_final: 0.8319 (tm-30) REVERT: I 411 TYR cc_start: 0.9138 (m-80) cc_final: 0.8900 (m-80) REVERT: I 453 GLU cc_start: 0.9229 (tp30) cc_final: 0.8972 (tp30) REVERT: I 553 ARG cc_start: 0.9153 (mpt-90) cc_final: 0.8936 (mpt90) REVERT: I 568 LEU cc_start: 0.9643 (mt) cc_final: 0.9268 (tt) REVERT: I 667 MET cc_start: 0.6983 (tpt) cc_final: 0.6670 (tpt) REVERT: I 961 MET cc_start: 0.6861 (mmp) cc_final: 0.6217 (mmt) REVERT: I 1081 TYR cc_start: 0.8868 (m-80) cc_final: 0.8607 (m-80) REVERT: I 1100 MET cc_start: 0.7756 (pmm) cc_final: 0.7249 (pmm) REVERT: I 1152 MET cc_start: 0.8741 (mtp) cc_final: 0.8074 (mtt) REVERT: I 1170 MET cc_start: 0.8295 (mmp) cc_final: 0.7929 (mmp) REVERT: I 1236 THR cc_start: 0.9036 (p) cc_final: 0.8323 (p) REVERT: I 1601 MET cc_start: 0.8725 (mmp) cc_final: 0.8490 (mmm) REVERT: I 1608 MET cc_start: 0.8811 (mtt) cc_final: 0.8536 (mtt) REVERT: I 2101 MET cc_start: 0.9362 (ttp) cc_final: 0.8932 (tmm) REVERT: I 2186 MET cc_start: 0.9514 (mmm) cc_final: 0.9249 (mmm) REVERT: I 2198 MET cc_start: 0.9398 (mmp) cc_final: 0.9014 (mmp) REVERT: I 2211 MET cc_start: 0.9318 (tmm) cc_final: 0.9072 (tmm) REVERT: I 2334 PHE cc_start: 0.8762 (t80) cc_final: 0.8530 (t80) REVERT: I 3673 MET cc_start: 0.8832 (ttt) cc_final: 0.8567 (ttp) REVERT: I 3723 MET cc_start: 0.9475 (mmt) cc_final: 0.8534 (mmt) REVERT: I 3758 MET cc_start: 0.9170 (mmm) cc_final: 0.8421 (tpt) REVERT: I 3955 MET cc_start: 0.8767 (ttt) cc_final: 0.8506 (tmm) REVERT: I 3999 MET cc_start: 0.9083 (mmm) cc_final: 0.8568 (tpp) REVERT: I 4015 GLU cc_start: 0.9115 (tp30) cc_final: 0.8671 (tp30) REVERT: I 4023 MET cc_start: 0.9542 (tmm) cc_final: 0.9083 (tmm) REVERT: I 4064 MET cc_start: 0.9117 (mtt) cc_final: 0.8488 (mtm) REVERT: I 4172 GLU cc_start: 0.9277 (tp30) cc_final: 0.8921 (pp20) REVERT: I 4730 ASP cc_start: 0.9030 (t0) cc_final: 0.8776 (t0) REVERT: I 4948 GLU cc_start: 0.8981 (tp30) cc_final: 0.8656 (tm-30) REVERT: I 4969 ASP cc_start: 0.9469 (t0) cc_final: 0.9050 (m-30) REVERT: I 4981 GLU cc_start: 0.8348 (mm-30) cc_final: 0.8006 (mm-30) REVERT: I 4993 MET cc_start: 0.8250 (mtm) cc_final: 0.7842 (mtm) REVERT: G 81 MET cc_start: 0.9079 (tmm) cc_final: 0.8689 (tmm) REVERT: G 196 MET cc_start: 0.8733 (mpp) cc_final: 0.8484 (mpp) REVERT: G 395 GLN cc_start: 0.6526 (pt0) cc_final: 0.6226 (pt0) REVERT: G 453 GLU cc_start: 0.9221 (tp30) cc_final: 0.8976 (tp30) REVERT: G 1081 TYR cc_start: 0.8864 (m-80) cc_final: 0.8655 (m-80) REVERT: G 1152 MET cc_start: 0.8769 (mtp) cc_final: 0.8105 (mtt) REVERT: G 1170 MET cc_start: 0.8250 (mmp) cc_final: 0.7889 (mmp) REVERT: G 1236 THR cc_start: 0.9050 (p) cc_final: 0.8292 (p) REVERT: G 1601 MET cc_start: 0.8725 (mmp) cc_final: 0.8484 (mmm) REVERT: G 1608 MET cc_start: 0.8801 (mtt) cc_final: 0.8482 (mtt) REVERT: G 2101 MET cc_start: 0.9226 (ttp) cc_final: 0.8767 (tmm) REVERT: G 2178 MET cc_start: 0.8966 (tmm) cc_final: 0.8743 (tmm) REVERT: G 2186 MET cc_start: 0.9497 (mmm) cc_final: 0.9234 (mmm) REVERT: G 2189 LYS cc_start: 0.9340 (pttt) cc_final: 0.8793 (tptt) REVERT: G 2198 MET cc_start: 0.9329 (mmp) cc_final: 0.8952 (tpp) REVERT: G 2211 MET cc_start: 0.9347 (tmm) cc_final: 0.9140 (tmm) REVERT: G 2256 TYR cc_start: 0.8984 (t80) cc_final: 0.8784 (t80) REVERT: G 2334 PHE cc_start: 0.8714 (t80) cc_final: 0.8430 (t80) REVERT: G 2766 TRP cc_start: 0.6626 (t60) cc_final: 0.6285 (m-10) REVERT: G 3675 ASP cc_start: 0.8943 (t0) cc_final: 0.8709 (t0) REVERT: G 3758 MET cc_start: 0.9374 (mmp) cc_final: 0.8820 (tpt) REVERT: G 3996 PHE cc_start: 0.8952 (m-80) cc_final: 0.8415 (m-10) REVERT: G 3999 MET cc_start: 0.8666 (mtp) cc_final: 0.8449 (tpp) REVERT: G 4015 GLU cc_start: 0.8911 (tp30) cc_final: 0.8580 (tp30) REVERT: G 4023 MET cc_start: 0.9517 (tmm) cc_final: 0.9025 (tmm) REVERT: G 4064 MET cc_start: 0.9219 (mtm) cc_final: 0.8471 (mtt) REVERT: G 4172 GLU cc_start: 0.9262 (tp30) cc_final: 0.8792 (pp20) REVERT: G 4741 LEU cc_start: 0.9614 (mt) cc_final: 0.8907 (mt) REVERT: G 4948 GLU cc_start: 0.8911 (tp30) cc_final: 0.8612 (tm-30) REVERT: G 4969 ASP cc_start: 0.9468 (t0) cc_final: 0.8966 (m-30) REVERT: G 4989 MET cc_start: 0.8546 (tmm) cc_final: 0.8224 (tmm) REVERT: G 4993 MET cc_start: 0.8317 (mtm) cc_final: 0.7898 (mtm) outliers start: 1 outliers final: 0 residues processed: 1133 average time/residue: 0.9357 time to fit residues: 1918.9568 Evaluate side-chains 901 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 901 time to evaluate : 8.970 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 33 optimal weight: 8.9990 chunk 9 optimal weight: 6.9990 chunk 29 optimal weight: 7.9990 chunk 4 optimal weight: 4.9990 chunk 8 optimal weight: 9.9990 chunk 31 optimal weight: 30.0000 chunk 13 optimal weight: 8.9990 chunk 32 optimal weight: 6.9990 chunk 5 optimal weight: 7.9990 chunk 27 optimal weight: 6.9990 chunk 1 optimal weight: 50.0000 overall best weight: 6.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 156 GLN ** B 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2187 ASN ** B3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4020 GLN ** B4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4805 ASN ** E 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2187 ASN E4574 ASN ** E4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E4805 ASN ** I 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I2187 ASN ** I3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4805 ASN ** G 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G2007 ASN ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G3897 ASN ** G4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G4805 ASN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8165 moved from start: 0.5310 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.134 123720 Z= 0.400 Angle : 0.797 16.175 168736 Z= 0.401 Chirality : 0.044 0.350 19720 Planarity : 0.005 0.071 22200 Dihedral : 5.930 43.766 18292 Min Nonbonded Distance : 2.041 Molprobity Statistics. All-atom Clashscore : 19.01 Ramachandran Plot: Outliers : 0.09 % Allowed : 12.66 % Favored : 87.25 % Rotamer: Outliers : 0.01 % Allowed : 0.45 % Favored : 99.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 2.44 % Twisted General : 0.22 % 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: -1.80 (0.07), residues: 13356 helix: 0.34 (0.07), residues: 5864 sheet: -1.94 (0.15), residues: 1136 loop : -2.62 (0.08), residues: 6356 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.002 TRP I 702 HIS 0.010 0.002 HIS E 720 PHE 0.035 0.002 PHE E4959 TYR 0.024 0.002 TYR B4863 ARG 0.012 0.001 ARG G1743 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26712 Ramachandran restraints generated. 13356 Oldfield, 0 Emsley, 13356 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26712 Ramachandran restraints generated. 13356 Oldfield, 0 Emsley, 13356 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1003 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1002 time to evaluate : 9.012 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: F 44 LYS cc_start: 0.9553 (mmtm) cc_final: 0.9331 (ttpp) REVERT: F 47 LYS cc_start: 0.9394 (mppt) cc_final: 0.8907 (mmtm) REVERT: A 47 LYS cc_start: 0.9298 (mppt) cc_final: 0.8904 (mmtm) REVERT: A 103 LEU cc_start: 0.8631 (tt) cc_final: 0.8308 (tt) REVERT: H 44 LYS cc_start: 0.9540 (mmtm) cc_final: 0.9337 (ttpp) REVERT: H 47 LYS cc_start: 0.9430 (mppt) cc_final: 0.8987 (mmtm) REVERT: H 103 LEU cc_start: 0.8724 (tt) cc_final: 0.8412 (tt) REVERT: J 29 MET cc_start: 0.8450 (tpp) cc_final: 0.7995 (tpp) REVERT: J 47 LYS cc_start: 0.9262 (mppt) cc_final: 0.8890 (mmtm) REVERT: B 81 MET cc_start: 0.9086 (tmm) cc_final: 0.8411 (tmm) REVERT: B 196 MET cc_start: 0.8812 (mpp) cc_final: 0.8592 (mpp) REVERT: B 568 LEU cc_start: 0.9657 (mt) cc_final: 0.9304 (tt) REVERT: B 667 MET cc_start: 0.6992 (tpt) cc_final: 0.6665 (tpt) REVERT: B 961 MET cc_start: 0.6463 (tpp) cc_final: 0.4996 (mtp) REVERT: B 1081 TYR cc_start: 0.8919 (m-80) cc_final: 0.8676 (m-80) REVERT: B 1100 MET cc_start: 0.7633 (pmm) cc_final: 0.7116 (pmm) REVERT: B 1152 MET cc_start: 0.8797 (mtp) cc_final: 0.8110 (mtt) REVERT: B 1170 MET cc_start: 0.8219 (mmp) cc_final: 0.7890 (mmp) REVERT: B 1236 THR cc_start: 0.9109 (p) cc_final: 0.8290 (p) REVERT: B 1608 MET cc_start: 0.8983 (mtt) cc_final: 0.8588 (mtt) REVERT: B 2101 MET cc_start: 0.9292 (ttp) cc_final: 0.8891 (tmm) REVERT: B 2186 MET cc_start: 0.9543 (mmm) cc_final: 0.9273 (mmm) REVERT: B 2198 MET cc_start: 0.9376 (mmp) cc_final: 0.8549 (mmp) REVERT: B 2211 MET cc_start: 0.9345 (tmm) cc_final: 0.8940 (tmm) REVERT: B 2766 TRP cc_start: 0.6668 (t60) cc_final: 0.6316 (m-10) REVERT: B 3673 MET cc_start: 0.8947 (ttt) cc_final: 0.8664 (ttp) REVERT: B 3723 MET cc_start: 0.9526 (mmt) cc_final: 0.9205 (mmp) REVERT: B 4020 GLN cc_start: 0.9208 (mm-40) cc_final: 0.8663 (tp40) REVERT: B 4064 MET cc_start: 0.9063 (mtt) cc_final: 0.8267 (mtm) REVERT: B 4686 LEU cc_start: 0.8808 (tp) cc_final: 0.8351 (tt) REVERT: B 4743 MET cc_start: 0.8236 (mpp) cc_final: 0.8032 (mpp) REVERT: B 4880 MET cc_start: 0.9132 (ttm) cc_final: 0.8911 (mtp) REVERT: B 4887 MET cc_start: 0.8388 (mtm) cc_final: 0.7840 (mtm) REVERT: B 4969 ASP cc_start: 0.9462 (t0) cc_final: 0.9089 (m-30) REVERT: B 4993 MET cc_start: 0.8317 (mtm) cc_final: 0.7983 (mtm) REVERT: E 81 MET cc_start: 0.9077 (tmm) cc_final: 0.8569 (tmm) REVERT: E 195 PHE cc_start: 0.5541 (m-10) cc_final: 0.5327 (m-10) REVERT: E 554 LEU cc_start: 0.8799 (pt) cc_final: 0.8578 (pp) REVERT: E 568 LEU cc_start: 0.9685 (mt) cc_final: 0.9281 (tt) REVERT: E 961 MET cc_start: 0.6717 (tpp) cc_final: 0.4646 (mtp) REVERT: E 1100 MET cc_start: 0.8306 (ptp) cc_final: 0.7103 (mtt) REVERT: E 1152 MET cc_start: 0.8814 (mtp) cc_final: 0.8159 (mtt) REVERT: E 1170 MET cc_start: 0.8219 (mmp) cc_final: 0.7902 (mmp) REVERT: E 1236 THR cc_start: 0.9065 (p) cc_final: 0.8714 (p) REVERT: E 1851 MET cc_start: 0.8510 (mmt) cc_final: 0.8025 (mmm) REVERT: E 2101 MET cc_start: 0.9388 (ttp) cc_final: 0.8861 (tmm) REVERT: E 2186 MET cc_start: 0.9544 (mmm) cc_final: 0.9240 (mmm) REVERT: E 2198 MET cc_start: 0.9302 (mmp) cc_final: 0.8581 (mmp) REVERT: E 2211 MET cc_start: 0.9346 (tmm) cc_final: 0.8944 (tmm) REVERT: E 2256 TYR cc_start: 0.9100 (t80) cc_final: 0.8895 (t80) REVERT: E 2766 TRP cc_start: 0.6678 (t60) cc_final: 0.6383 (m-10) REVERT: E 3652 MET cc_start: 0.9535 (mmm) cc_final: 0.9313 (mmp) REVERT: E 3758 MET cc_start: 0.9425 (mmp) cc_final: 0.8879 (tpt) REVERT: E 3999 MET cc_start: 0.8826 (mtp) cc_final: 0.8582 (tpp) REVERT: E 4015 GLU cc_start: 0.9105 (tp30) cc_final: 0.8771 (tp30) REVERT: E 4023 MET cc_start: 0.9551 (tmm) cc_final: 0.9063 (tmm) REVERT: E 4026 MET cc_start: 0.9198 (tmm) cc_final: 0.8993 (tmm) REVERT: E 4686 LEU cc_start: 0.8816 (tp) cc_final: 0.8416 (tt) REVERT: E 4730 ASP cc_start: 0.8871 (t0) cc_final: 0.8663 (t0) REVERT: E 4887 MET cc_start: 0.8853 (mtm) cc_final: 0.8441 (mtm) REVERT: E 4969 ASP cc_start: 0.9469 (t0) cc_final: 0.9104 (m-30) REVERT: E 4981 GLU cc_start: 0.8713 (mm-30) cc_final: 0.8460 (mm-30) REVERT: E 4989 MET cc_start: 0.8772 (tmm) cc_final: 0.8316 (tmm) REVERT: E 4993 MET cc_start: 0.8483 (mtm) cc_final: 0.7863 (mtm) REVERT: I 81 MET cc_start: 0.9076 (tmm) cc_final: 0.8558 (tmm) REVERT: I 196 MET cc_start: 0.8759 (mpp) cc_final: 0.8365 (mpp) REVERT: I 568 LEU cc_start: 0.9632 (mt) cc_final: 0.9280 (tt) REVERT: I 667 MET cc_start: 0.7063 (tpt) cc_final: 0.6727 (tpt) REVERT: I 961 MET cc_start: 0.7051 (mmp) cc_final: 0.6842 (mmt) REVERT: I 1081 TYR cc_start: 0.8939 (m-80) cc_final: 0.8719 (m-80) REVERT: I 1100 MET cc_start: 0.7637 (pmm) cc_final: 0.7126 (pmm) REVERT: I 1152 MET cc_start: 0.8793 (mtp) cc_final: 0.8084 (mtt) REVERT: I 1170 MET cc_start: 0.8229 (mmp) cc_final: 0.7914 (mmp) REVERT: I 1236 THR cc_start: 0.9102 (p) cc_final: 0.8291 (p) REVERT: I 1260 MET cc_start: 0.9018 (mmm) cc_final: 0.8790 (mmm) REVERT: I 1601 MET cc_start: 0.8757 (mmp) cc_final: 0.8484 (mmm) REVERT: I 1608 MET cc_start: 0.8986 (mtt) cc_final: 0.8620 (mtt) REVERT: I 2101 MET cc_start: 0.9306 (ttp) cc_final: 0.8860 (tmm) REVERT: I 2186 MET cc_start: 0.9554 (mmm) cc_final: 0.9236 (mmm) REVERT: I 2198 MET cc_start: 0.9353 (mmp) cc_final: 0.9114 (mmp) REVERT: I 2211 MET cc_start: 0.9289 (tmm) cc_final: 0.9054 (tmm) REVERT: I 2766 TRP cc_start: 0.6607 (t60) cc_final: 0.6236 (m-10) REVERT: I 3673 MET cc_start: 0.8930 (ttt) cc_final: 0.8638 (ttp) REVERT: I 3758 MET cc_start: 0.9273 (mmm) cc_final: 0.8589 (tpt) REVERT: I 3955 MET cc_start: 0.8989 (ttt) cc_final: 0.8717 (tmm) REVERT: I 3999 MET cc_start: 0.9247 (mmm) cc_final: 0.8762 (tpp) REVERT: I 4015 GLU cc_start: 0.9269 (tp30) cc_final: 0.8884 (tp30) REVERT: I 4064 MET cc_start: 0.9135 (mtt) cc_final: 0.8390 (mtm) REVERT: I 4112 LEU cc_start: 0.9676 (mt) cc_final: 0.9463 (mt) REVERT: I 4730 ASP cc_start: 0.9073 (t0) cc_final: 0.8845 (t0) REVERT: I 4743 MET cc_start: 0.8229 (mpp) cc_final: 0.8016 (mpp) REVERT: I 4969 ASP cc_start: 0.9454 (t0) cc_final: 0.9062 (m-30) REVERT: I 4993 MET cc_start: 0.8382 (mtm) cc_final: 0.8083 (mtm) REVERT: G 81 MET cc_start: 0.9098 (tmm) cc_final: 0.8588 (tmm) REVERT: G 196 MET cc_start: 0.8788 (mpp) cc_final: 0.8582 (mpp) REVERT: G 961 MET cc_start: 0.6586 (tpp) cc_final: 0.5118 (mtp) REVERT: G 1081 TYR cc_start: 0.8927 (m-80) cc_final: 0.8692 (m-80) REVERT: G 1100 MET cc_start: 0.8391 (ptp) cc_final: 0.7143 (mtt) REVERT: G 1152 MET cc_start: 0.8794 (mtp) cc_final: 0.8123 (mtt) REVERT: G 1170 MET cc_start: 0.8215 (mmp) cc_final: 0.7905 (mmp) REVERT: G 1236 THR cc_start: 0.9120 (p) cc_final: 0.8276 (p) REVERT: G 1601 MET cc_start: 0.8772 (mmp) cc_final: 0.8546 (mmm) REVERT: G 1608 MET cc_start: 0.8995 (mtt) cc_final: 0.8628 (mtt) REVERT: G 1851 MET cc_start: 0.8970 (mmm) cc_final: 0.8470 (mmt) REVERT: G 2101 MET cc_start: 0.9257 (ttp) cc_final: 0.8763 (tmm) REVERT: G 2178 MET cc_start: 0.9081 (tmm) cc_final: 0.8812 (tmm) REVERT: G 2186 MET cc_start: 0.9545 (mmm) cc_final: 0.9271 (mmm) REVERT: G 2198 MET cc_start: 0.9370 (mmp) cc_final: 0.8927 (tpp) REVERT: G 2211 MET cc_start: 0.9345 (tmm) cc_final: 0.8942 (tmm) REVERT: G 2334 PHE cc_start: 0.8906 (t80) cc_final: 0.8705 (t80) REVERT: G 2766 TRP cc_start: 0.6637 (t60) cc_final: 0.6284 (m-10) REVERT: G 3999 MET cc_start: 0.8779 (mtp) cc_final: 0.8566 (tpp) REVERT: G 4015 GLU cc_start: 0.9093 (tp30) cc_final: 0.8744 (tp30) REVERT: G 4172 GLU cc_start: 0.9288 (tp30) cc_final: 0.8972 (pp20) REVERT: G 4686 LEU cc_start: 0.8211 (pt) cc_final: 0.8001 (pt) REVERT: G 4741 LEU cc_start: 0.9586 (mt) cc_final: 0.8853 (mt) REVERT: G 4948 GLU cc_start: 0.8925 (tp30) cc_final: 0.8635 (tm-30) REVERT: G 4969 ASP cc_start: 0.9456 (t0) cc_final: 0.9060 (m-30) REVERT: G 4989 MET cc_start: 0.8818 (tmm) cc_final: 0.8347 (tmm) REVERT: G 4993 MET cc_start: 0.8521 (mtm) cc_final: 0.8064 (mtm) outliers start: 1 outliers final: 0 residues processed: 1002 average time/residue: 0.9425 time to fit residues: 1713.8732 Evaluate side-chains 820 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 820 time to evaluate : 9.098 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 22 optimal weight: 6.9990 chunk 36 optimal weight: 7.9990 chunk 21 optimal weight: 40.0000 chunk 27 optimal weight: 8.9990 chunk 1 optimal weight: 40.0000 chunk 25 optimal weight: 2.9990 chunk 24 optimal weight: 3.9990 chunk 23 optimal weight: 10.0000 chunk 15 optimal weight: 10.0000 chunk 14 optimal weight: 3.9990 chunk 39 optimal weight: 3.9990 overall best weight: 4.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 203 ASN ** B 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4805 ASN ** E 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E4805 ASN ** I 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I3897 ASN ** I4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4805 ASN ** G 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G4805 ASN ** G4864 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3406 r_free = 0.3406 target = 0.068621 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.2951 r_free = 0.2951 target = 0.051570 restraints weight = 769624.975| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 50)----------------| | r_work = 0.3011 r_free = 0.3011 target = 0.052799 restraints weight = 499174.937| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3016 r_free = 0.3016 target = 0.053012 restraints weight = 342068.883| |-----------------------------------------------------------------------------| r_work (final): 0.2998 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8184 moved from start: 0.5362 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.101 123720 Z= 0.277 Angle : 0.715 15.958 168736 Z= 0.358 Chirality : 0.042 0.635 19720 Planarity : 0.005 0.070 22200 Dihedral : 5.818 41.009 18292 Min Nonbonded Distance : 2.080 Molprobity Statistics. All-atom Clashscore : 16.81 Ramachandran Plot: Outliers : 0.11 % Allowed : 11.57 % Favored : 88.32 % Rotamer: Outliers : 0.01 % Allowed : 0.40 % Favored : 99.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 2.44 % Twisted General : 0.22 % 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 (0.07), residues: 13356 helix: 0.45 (0.07), residues: 5864 sheet: -1.89 (0.15), residues: 1140 loop : -2.56 (0.08), residues: 6352 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP I 702 HIS 0.013 0.001 HIS G4153 PHE 0.034 0.002 PHE B3996 TYR 0.026 0.002 TYR E4863 ARG 0.006 0.001 ARG F 49 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 30555.67 seconds wall clock time: 531 minutes 29.44 seconds (31889.44 seconds total)