Starting phenix.real_space_refine on Thu Mar 14 12:33:31 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5t9v_8376/03_2024/5t9v_8376_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5t9v_8376/03_2024/5t9v_8376.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.4 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5t9v_8376/03_2024/5t9v_8376.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5t9v_8376/03_2024/5t9v_8376.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5t9v_8376/03_2024/5t9v_8376_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5t9v_8376/03_2024/5t9v_8376_updated.pdb" } resolution = 4.4 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 TYR 3642": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 PHE 4125": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 "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 TYR 3642": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 PHE 4125": "CD1" <-> "CD2" "CE1" <-> "CE2" 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" 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 TYR 3642": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 PHE 4125": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 "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 TYR 3642": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 PHE 4125": "CD1" <-> "CD2" "CE1" <-> "CE2" 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" 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: "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: "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: "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: "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: "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} 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: "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} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 32100 SG CYS B4958 179.069 204.708 88.884 1.00156.24 S ATOM 61599 SG CYS G4958 210.108 184.334 88.869 1.00156.24 S ATOM 91098 SG CYS I4958 184.342 178.844 88.880 1.00156.24 S ATOM A0FW5 SG CYS E4958 204.725 210.190 88.842 1.00156.24 S Time building chain proxies: 45.38, per 1000 atoms: 0.37 Number of scatterers: 121456 At special positions: 0 Unit cell: (390.305, 390.305, 204.565, 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: 32.15 Conformation dependent library (CDL) restraints added in 13.8 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN B5103 " pdb="ZN ZN B5103 " - pdb=" NE2 HIS B4983 " pdb="ZN ZN B5103 " - pdb=" SG CYS B4958 " pdb="ZN ZN B5103 " - pdb=" NE2 HIS B4978 " pdb=" ZN E5103 " pdb="ZN ZN E5103 " - pdb=" NE2 HIS E4983 " pdb="ZN ZN E5103 " - pdb=" SG CYS E4958 " pdb="ZN ZN E5103 " - pdb=" NE2 HIS E4978 " pdb=" ZN G5103 " pdb="ZN ZN G5103 " - pdb=" NE2 HIS G4983 " pdb="ZN ZN G5103 " - pdb=" SG CYS G4958 " pdb="ZN ZN G5103 " - pdb=" NE2 HIS G4978 " pdb=" ZN I5103 " pdb="ZN ZN I5103 " - pdb=" NE2 HIS I4983 " pdb="ZN ZN I5103 " - pdb=" SG CYS I4958 " pdb="ZN ZN I5103 " - pdb=" NE2 HIS I4978 " 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 68 sheets defined 55.1% alpha, 7.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 29.58 Creating SS restraints... Processing helix chain 'F' and resid 38 through 43 removed outlier: 4.046A pdb=" N ARG F 42 " --> pdb=" O SER F 38 " (cutoff:3.500A) Processing helix chain 'F' and resid 56 through 67 removed outlier: 3.559A pdb=" N ALA F 64 " --> pdb=" O GLU F 60 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N GLN F 65 " --> pdb=" O GLU F 61 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N MET F 66 " --> pdb=" O GLY F 62 " (cutoff:3.500A) removed outlier: 5.392A pdb=" N SER F 67 " --> pdb=" O ALA F 63 " (cutoff:3.500A) Processing helix chain 'F' and resid 77 through 82 removed outlier: 3.923A pdb=" N ALA F 81 " --> pdb=" O THR F 77 " (cutoff:3.500A) Processing helix chain 'A' and resid 38 through 43 removed outlier: 4.046A pdb=" N ARG A 42 " --> pdb=" O SER A 38 " (cutoff:3.500A) Processing helix chain 'A' and resid 56 through 67 removed outlier: 3.559A pdb=" N ALA A 64 " --> pdb=" O GLU A 60 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N GLN A 65 " --> pdb=" O GLU A 61 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N MET A 66 " --> pdb=" O GLY A 62 " (cutoff:3.500A) removed outlier: 5.392A pdb=" N SER A 67 " --> pdb=" O ALA A 63 " (cutoff:3.500A) Processing helix chain 'A' and resid 77 through 82 removed outlier: 3.922A pdb=" N ALA A 81 " --> pdb=" O THR A 77 " (cutoff:3.500A) Processing helix chain 'H' and resid 38 through 43 removed outlier: 4.046A pdb=" N ARG H 42 " --> pdb=" O SER H 38 " (cutoff:3.500A) Processing helix chain 'H' and resid 56 through 67 removed outlier: 3.559A pdb=" N ALA H 64 " --> pdb=" O GLU H 60 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N GLN H 65 " --> pdb=" O GLU H 61 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N MET H 66 " --> pdb=" O GLY H 62 " (cutoff:3.500A) removed outlier: 5.392A pdb=" N SER H 67 " --> pdb=" O ALA H 63 " (cutoff:3.500A) Processing helix chain 'H' and resid 77 through 82 removed outlier: 3.923A pdb=" N ALA H 81 " --> pdb=" O THR H 77 " (cutoff:3.500A) Processing helix chain 'J' and resid 38 through 43 removed outlier: 4.047A pdb=" N ARG J 42 " --> pdb=" O SER J 38 " (cutoff:3.500A) Processing helix chain 'J' and resid 56 through 67 removed outlier: 3.560A pdb=" N ALA J 64 " --> pdb=" O GLU J 60 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N GLN J 65 " --> pdb=" O GLU J 61 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N MET J 66 " --> pdb=" O GLY J 62 " (cutoff:3.500A) removed outlier: 5.392A pdb=" N SER J 67 " --> pdb=" O ALA J 63 " (cutoff:3.500A) Processing helix chain 'J' and resid 77 through 82 removed outlier: 3.922A pdb=" N ALA J 81 " --> pdb=" O THR J 77 " (cutoff:3.500A) Processing helix chain 'B' and resid 61 through 66 removed outlier: 4.234A pdb=" N CYS B 65 " --> pdb=" O ASP B 61 " (cutoff:3.500A) removed outlier: 3.750A 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: 3.734A pdb=" N ALA B 83 " --> pdb=" O GLN B 79 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N ASN B 84 " --> pdb=" O GLU B 80 " (cutoff:3.500A) Processing helix chain 'B' and resid 249 through 256 removed outlier: 4.183A pdb=" N CYS B 253 " --> pdb=" O GLY B 249 " (cutoff:3.500A) removed outlier: 6.090A pdb=" N THR B 254 " --> pdb=" O GLY B 250 " (cutoff:3.500A) removed outlier: 4.732A pdb=" N HIS B 255 " --> pdb=" O ALA B 251 " (cutoff:3.500A) removed outlier: 5.103A 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: 6.378A pdb=" N THR B 312 " --> pdb=" O HIS B 308 " (cutoff:3.500A) removed outlier: 4.221A 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: 3.766A pdb=" N LEU B 369 " --> pdb=" O LYS B 365 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N VAL B 371 " --> pdb=" O LEU B 367 " (cutoff:3.500A) Processing helix chain 'B' and resid 395 through 422 removed outlier: 3.811A pdb=" N GLN B 399 " --> pdb=" O GLN B 395 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N ARG B 402 " --> pdb=" O SER B 398 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N MET B 403 " --> pdb=" O GLN B 399 " (cutoff:3.500A) removed outlier: 4.324A pdb=" N GLN B 413 " --> pdb=" O GLY B 409 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LYS B 416 " --> pdb=" O ASN B 412 " (cutoff:3.500A) removed outlier: 4.570A pdb=" N GLY B 417 " --> pdb=" O GLN B 413 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N PHE B 421 " --> pdb=" O GLY B 417 " (cutoff:3.500A) Processing helix chain 'B' and resid 437 through 453 removed outlier: 4.817A pdb=" N VAL B 441 " --> pdb=" O PRO B 437 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N GLY B 450 " --> pdb=" O GLN B 446 " (cutoff:3.500A) Processing helix chain 'B' and resid 460 through 482 removed outlier: 3.689A pdb=" N SER B 466 " --> pdb=" O GLU B 462 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N ARG B 474 " --> pdb=" O SER B 470 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N PHE B 478 " --> pdb=" O ARG B 474 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N GLN B 479 " --> pdb=" O GLN B 475 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N GLU B 480 " --> pdb=" O SER B 476 " (cutoff:3.500A) removed outlier: 4.807A pdb=" N GLU B 481 " --> pdb=" O LEU B 477 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N GLY B 482 " --> pdb=" O PHE B 478 " (cutoff:3.500A) Processing helix chain 'B' and resid 483 through 495 removed outlier: 4.364A pdb=" N VAL B 487 " --> pdb=" O MET B 483 " (cutoff:3.500A) Processing helix chain 'B' and resid 499 through 504 removed outlier: 6.154A pdb=" N PHE B 503 " --> pdb=" O THR B 499 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N ALA B 504 " --> pdb=" O ALA B 500 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 499 through 504' Processing helix chain 'B' and resid 508 through 531 removed outlier: 4.198A pdb=" N ALA B 512 " --> pdb=" O GLY B 508 " (cutoff:3.500A) removed outlier: 6.082A pdb=" N GLU B 513 " --> pdb=" O GLU B 509 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N SER B 514 " --> pdb=" O GLU B 510 " (cutoff:3.500A) removed outlier: 4.689A pdb=" N LYS B 516 " --> pdb=" O ALA B 512 " (cutoff:3.500A) removed outlier: 6.011A pdb=" N GLU B 517 " --> pdb=" O GLU B 513 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N ILE B 518 " --> pdb=" O SER B 514 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N TYR B 523 " --> pdb=" O VAL B 519 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N LEU B 529 " --> pdb=" O LEU B 525 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N ILE B 530 " --> pdb=" O LEU B 526 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ARG B 531 " --> pdb=" O ALA B 527 " (cutoff:3.500A) Processing helix chain 'B' and resid 533 through 541 removed outlier: 4.373A pdb=" N CYS B 537 " --> pdb=" O ASN B 533 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N LEU B 539 " --> pdb=" O ALA B 535 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N PHE B 540 " --> pdb=" O ASN B 536 " (cutoff:3.500A) removed outlier: 4.828A pdb=" N SER B 541 " --> pdb=" O CYS B 537 " (cutoff:3.500A) Processing helix chain 'B' and resid 542 through 551 removed outlier: 4.665A pdb=" N TRP B 546 " --> pdb=" O THR B 542 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N VAL B 548 " --> pdb=" O LEU B 544 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N SER B 549 " --> pdb=" O ASP B 545 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N LYS B 550 " --> pdb=" O TRP B 546 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N LEU B 551 " --> pdb=" O VAL B 547 " (cutoff:3.500A) Processing helix chain 'B' and resid 555 through 571 removed outlier: 4.153A pdb=" N GLY B 559 " --> pdb=" O GLU B 555 " (cutoff:3.500A) removed outlier: 5.364A pdb=" N LEU B 561 " --> pdb=" O SER B 557 " (cutoff:3.500A) removed outlier: 4.503A pdb=" N GLU B 562 " --> pdb=" O SER B 558 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N ILE B 569 " --> pdb=" O TYR B 565 " (cutoff:3.500A) removed outlier: 4.536A pdb=" N GLU B 570 " --> pdb=" O CYS B 566 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N SER B 571 " --> pdb=" O VAL B 567 " (cutoff:3.500A) Processing helix chain 'B' and resid 572 through 578 removed outlier: 3.538A pdb=" N ILE B 577 " --> pdb=" O GLU B 573 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N ILE B 578 " --> pdb=" O VAL B 574 " (cutoff:3.500A) Processing helix chain 'B' and resid 579 through 593 removed outlier: 6.890A pdb=" N ILE B 583 " --> pdb=" O GLN B 579 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LYS B 584 " --> pdb=" O GLU B 580 " (cutoff:3.500A) Processing helix chain 'B' and resid 596 through 609 removed outlier: 4.286A pdb=" N LEU B 600 " --> pdb=" O ASN B 596 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU B 603 " --> pdb=" O VAL B 599 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N CYS B 607 " --> pdb=" O LEU B 603 " (cutoff:3.500A) removed outlier: 4.376A pdb=" N VAL B 608 " --> pdb=" O CYS B 604 " (cutoff:3.500A) removed outlier: 5.154A pdb=" N CYS B 609 " --> pdb=" O SER B 605 " (cutoff:3.500A) Processing helix chain 'B' and resid 614 through 625 removed outlier: 4.039A pdb=" N GLN B 618 " --> pdb=" O VAL B 614 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N THR B 622 " --> pdb=" O GLN B 618 " (cutoff:3.500A) Processing helix chain 'B' and resid 865 through 890 removed outlier: 3.602A pdb=" N ILE B 870 " --> pdb=" O HIS B 866 " (cutoff:3.500A) removed outlier: 4.274A pdb=" N GLU B 872 " --> pdb=" O GLU B 868 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N LYS B 873 " --> pdb=" O ARG B 869 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ARG B 886 " --> pdb=" O TRP B 882 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLN B 889 " --> pdb=" O THR B 885 " (cutoff:3.500A) Processing helix chain 'B' and resid 914 through 936 removed outlier: 3.774A pdb=" N ASN B 919 " --> pdb=" O GLU B 915 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N TYR B 920 " --> pdb=" O PRO B 916 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ASN B 921 " --> pdb=" O GLU B 917 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N THR B 928 " --> pdb=" O MET B 924 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N ALA B 934 " --> pdb=" O LYS B 930 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N LEU B 935 " --> pdb=" O THR B 931 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N GLY B 936 " --> pdb=" O LEU B 932 " (cutoff:3.500A) Processing helix chain 'B' and resid 944 through 950 removed outlier: 4.598A pdb=" N ASP B 948 " --> pdb=" O GLU B 944 " (cutoff:3.500A) Processing helix chain 'B' and resid 956 through 961 removed outlier: 3.866A pdb=" N MET B 960 " --> pdb=" O PRO B 956 " (cutoff:3.500A) removed outlier: 5.234A 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 980 through 1001 removed outlier: 4.199A pdb=" N LEU B 984 " --> pdb=" O ALA B 980 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N ASP B 986 " --> pdb=" O THR B 982 " (cutoff:3.500A) Processing helix chain 'B' and resid 1028 through 1050 removed outlier: 3.699A pdb=" N LEU B1039 " --> pdb=" O ASN B1035 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N GLN B1041 " --> pdb=" O ASP B1037 " (cutoff:3.500A) removed outlier: 5.060A pdb=" N ALA B1042 " --> pdb=" O SER B1038 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N VAL B1043 " --> pdb=" O LEU B1039 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N ARG B1044 " --> pdb=" O CYS B1040 " (cutoff:3.500A) removed outlier: 4.410A pdb=" N THR B1045 " --> pdb=" O GLN B1041 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N GLY B1048 " --> pdb=" O ARG B1044 " (cutoff:3.500A) Processing helix chain 'B' and resid 1207 through 1212 removed outlier: 3.500A pdb=" N LEU B1211 " --> pdb=" O ASP B1207 " (cutoff:3.500A) removed outlier: 5.611A pdb=" N ARG B1212 " --> pdb=" O VAL B1208 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 1207 through 1212' Processing helix chain 'B' and resid 1574 through 1580 removed outlier: 4.057A pdb=" N ALA B1578 " --> pdb=" O PRO B1574 " (cutoff:3.500A) removed outlier: 4.115A pdb=" N MET B1579 " --> pdb=" O LEU B1575 " (cutoff:3.500A) removed outlier: 3.627A 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: 5.036A pdb=" N GLU B1655 " --> pdb=" O LEU B1651 " (cutoff:3.500A) Processing helix chain 'B' and resid 1658 through 1675 removed outlier: 3.759A pdb=" N TYR B1670 " --> pdb=" O THR B1666 " (cutoff:3.500A) removed outlier: 4.883A pdb=" N ARG B1671 " --> pdb=" O LEU B1667 " (cutoff:3.500A) Processing helix chain 'B' and resid 1678 through 1690 removed outlier: 3.536A pdb=" N ALA B1684 " --> pdb=" O ARG B1680 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N CYS B1686 " --> pdb=" O ALA B1682 " (cutoff:3.500A) removed outlier: 4.698A pdb=" N SER B1687 " --> pdb=" O HIS B1683 " (cutoff:3.500A) removed outlier: 4.949A pdb=" N HIS B1688 " --> pdb=" O ALA B1684 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N VAL B1689 " --> pdb=" O LEU B1685 " (cutoff:3.500A) Processing helix chain 'B' and resid 1691 through 1701 removed outlier: 4.339A pdb=" N LEU B1695 " --> pdb=" O GLN B1691 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ALA B1697 " --> pdb=" O GLN B1693 " (cutoff:3.500A) removed outlier: 4.394A pdb=" N LEU B1698 " --> pdb=" O LEU B1694 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N GLU B1699 " --> pdb=" O LEU B1695 " (cutoff:3.500A) removed outlier: 5.356A pdb=" N ALA B1701 " --> pdb=" O ALA B1697 " (cutoff:3.500A) Processing helix chain 'B' and resid 1704 through 1724 removed outlier: 7.507A pdb=" N ARG B1708 " --> pdb=" O PRO B1704 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N ALA B1709 " --> pdb=" O GLY B1705 " (cutoff:3.500A) removed outlier: 4.469A pdb=" N GLY B1710 " --> pdb=" O PRO B1706 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N TYR B1711 " --> pdb=" O LEU B1707 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N TYR B1712 " --> pdb=" O ARG B1708 " (cutoff:3.500A) removed outlier: 4.782A pdb=" N ASP B1713 " --> pdb=" O ALA B1709 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N LEU B1714 " --> pdb=" O GLY B1710 " (cutoff:3.500A) removed outlier: 4.711A pdb=" N ILE B1716 " --> pdb=" O TYR B1712 " (cutoff:3.500A) removed outlier: 5.505A pdb=" N GLU B1721 " --> pdb=" O SER B1717 " (cutoff:3.500A) removed outlier: 6.533A pdb=" N SER B1722 " --> pdb=" O ILE B1718 " (cutoff:3.500A) removed outlier: 4.691A pdb=" N ALA B1723 " --> pdb=" O HIS B1719 " (cutoff:3.500A) Processing helix chain 'B' and resid 1725 through 1732 removed outlier: 3.917A pdb=" N MET B1730 " --> pdb=" O SER B1726 " (cutoff:3.500A) removed outlier: 4.390A pdb=" N SER B1732 " --> pdb=" O ARG B1728 " (cutoff:3.500A) Processing helix chain 'B' and resid 1739 through 1745 removed outlier: 4.054A pdb=" N ILE B1745 " --> pdb=" O GLU B1741 " (cutoff:3.500A) Processing helix chain 'B' and resid 1753 through 1759 removed outlier: 5.335A pdb=" N ALA B1757 " --> pdb=" O LYS B1753 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N ARG B1759 " --> pdb=" O GLY B1755 " (cutoff:3.500A) Processing helix chain 'B' and resid 1803 through 1825 removed outlier: 3.511A pdb=" N ARG B1813 " --> pdb=" O ASP B1809 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N MET B1814 " --> pdb=" O LYS B1810 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N LEU B1815 " --> pdb=" O ALA B1811 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N GLU B1817 " --> pdb=" O ARG B1813 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLN B1824 " --> pdb=" O ARG B1820 " (cutoff:3.500A) removed outlier: 3.906A 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: 4.592A pdb=" N LYS B1843 " --> pdb=" O VAL B1839 " (cutoff:3.500A) Processing helix chain 'B' and resid 1855 through 1866 removed outlier: 3.558A pdb=" N LYS B1864 " --> pdb=" O LYS B1860 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N MET B1865 " --> pdb=" O GLN B1861 " (cutoff:3.500A) removed outlier: 5.219A pdb=" N ILE B1866 " --> pdb=" O ILE B1862 " (cutoff:3.500A) Processing helix chain 'B' and resid 1933 through 1982 removed outlier: 4.422A pdb=" N LEU B1937 " --> pdb=" O GLU B1933 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N TYR B1945 " --> pdb=" O ASN B1941 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N PHE B1946 " --> pdb=" O LEU B1942 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N GLU B1963 " --> pdb=" O ALA B1959 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ARG B1964 " --> pdb=" O ALA B1960 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N VAL B1966 " --> pdb=" O ALA B1962 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N LYS B1968 " --> pdb=" O ARG B1964 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N ALA B1978 " --> pdb=" O ARG B1974 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N LEU B1979 " --> pdb=" O SER B1975 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU B1980 " --> pdb=" O ARG B1976 " (cutoff:3.500A) Processing helix chain 'B' and resid 1987 through 1999 removed outlier: 3.597A pdb=" N ARG B1994 " --> pdb=" O GLU B1990 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N THR B1995 " --> pdb=" O THR B1991 " (cutoff:3.500A) removed outlier: 4.400A pdb=" N ARG B1996 " --> pdb=" O ALA B1992 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N GLU B1997 " --> pdb=" O ARG B1993 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N PHE B1998 " --> pdb=" O ARG B1994 " (cutoff:3.500A) Processing helix chain 'B' and resid 2001 through 2015 removed outlier: 3.591A pdb=" N ILE B2006 " --> pdb=" O PRO B2002 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N HIS B2011 " --> pdb=" O ASN B2007 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N PHE B2012 " --> pdb=" O MET B2008 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N LYS B2013 " --> pdb=" O LEU B2009 " (cutoff:3.500A) removed outlier: 3.957A 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: 4.212A pdb=" N GLN B2029 " --> pdb=" O GLU B2025 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ASP B2030 " --> pdb=" O ASP B2026 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N LEU B2031 " --> pdb=" O ILE B2027 " (cutoff:3.500A) removed outlier: 4.172A pdb=" N GLY B2043 " --> pdb=" O LEU B2039 " (cutoff:3.500A) Processing helix chain 'B' and resid 2093 through 2109 removed outlier: 3.854A pdb=" N VAL B2103 " --> pdb=" O SER B2099 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N ASP B2109 " --> pdb=" O TRP B2105 " (cutoff:3.500A) Processing helix chain 'B' and resid 2113 through 2130 removed outlier: 3.754A pdb=" N VAL B2117 " --> pdb=" O SER B2113 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N ARG B2126 " --> pdb=" O SER B2122 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N GLN B2127 " --> pdb=" O LEU B2123 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N TYR B2128 " --> pdb=" O LEU B2124 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N GLY B2130 " --> pdb=" O ARG B2126 " (cutoff:3.500A) Processing helix chain 'B' and resid 2131 through 2138 removed outlier: 3.570A pdb=" N ALA B2137 " --> pdb=" O GLU B2133 " (cutoff:3.500A) Processing helix chain 'B' and resid 2148 through 2169 removed outlier: 3.554A pdb=" N SER B2154 " --> pdb=" O GLU B2150 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N LEU B2155 " --> pdb=" O ASP B2151 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N CYS B2158 " --> pdb=" O SER B2154 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N GLY B2160 " --> pdb=" O LEU B2156 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLN B2161 " --> pdb=" O GLU B2157 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N ILE B2167 " --> pdb=" O ARG B2163 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N VAL B2168 " --> pdb=" O SER B2164 " (cutoff:3.500A) removed outlier: 5.466A pdb=" N GLN B2169 " --> pdb=" O LEU B2165 " (cutoff:3.500A) Processing helix chain 'B' and resid 2171 through 2189 removed outlier: 3.555A pdb=" N LEU B2177 " --> pdb=" O GLN B2173 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N ASN B2187 " --> pdb=" O GLY B2183 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N ASN B2188 " --> pdb=" O ASN B2184 " (cutoff:3.500A) removed outlier: 5.724A pdb=" N LYS B2189 " --> pdb=" O ILE B2185 " (cutoff:3.500A) Processing helix chain 'B' and resid 2190 through 2195 Proline residue: B2195 - end of helix Processing helix chain 'B' and resid 2196 through 2202 Processing helix chain 'B' and resid 2203 through 2216 removed outlier: 3.850A pdb=" N ASN B2213 " --> pdb=" O GLU B2209 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VAL B2214 " --> pdb=" O VAL B2210 " (cutoff:3.500A) Processing helix chain 'B' and resid 2225 through 2243 removed outlier: 3.801A pdb=" N VAL B2229 " --> pdb=" O PHE B2225 " (cutoff:3.500A) removed outlier: 6.095A pdb=" N THR B2230 " --> pdb=" O PRO B2226 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N SER B2231 " --> pdb=" O LYS B2227 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N TYR B2238 " --> pdb=" O ARG B2234 " (cutoff:3.500A) removed outlier: 5.054A pdb=" N SER B2243 " --> pdb=" O PHE B2239 " (cutoff:3.500A) Processing helix chain 'B' and resid 2244 through 2255 removed outlier: 4.609A pdb=" N ARG B2248 " --> pdb=" O ARG B2244 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ASP B2252 " --> pdb=" O ARG B2248 " (cutoff:3.500A) removed outlier: 4.468A pdb=" N HIS B2253 " --> pdb=" O SER B2249 " (cutoff:3.500A) removed outlier: 5.255A pdb=" N SER B2255 " --> pdb=" O PHE B2251 " (cutoff:3.500A) Processing helix chain 'B' and resid 2256 through 2265 removed outlier: 3.659A pdb=" N GLY B2262 " --> pdb=" O LEU B2258 " (cutoff:3.500A) removed outlier: 4.883A pdb=" N ILE B2263 " --> pdb=" O GLU B2259 " (cutoff:3.500A) removed outlier: 4.450A pdb=" N GLY B2264 " --> pdb=" O ASN B2260 " (cutoff:3.500A) removed outlier: 4.628A pdb=" N LEU B2265 " --> pdb=" O SER B2261 " (cutoff:3.500A) Processing helix chain 'B' and resid 2271 through 2282 removed outlier: 3.639A pdb=" N VAL B2280 " --> pdb=" O ALA B2276 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ILE B2281 " --> pdb=" O ALA B2277 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N ASP B2282 " --> pdb=" O ALA B2278 " (cutoff:3.500A) Processing helix chain 'B' and resid 2283 through 2290 removed outlier: 5.779A pdb=" N ALA B2287 " --> pdb=" O ASN B2283 " (cutoff:3.500A) removed outlier: 5.311A pdb=" N LEU B2288 " --> pdb=" O ASN B2284 " (cutoff:3.500A) removed outlier: 4.220A pdb=" N ALA B2289 " --> pdb=" O GLU B2285 " (cutoff:3.500A) Processing helix chain 'B' and resid 2291 through 2308 removed outlier: 5.922A pdb=" N LEU B2295 " --> pdb=" O GLN B2291 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N GLU B2296 " --> pdb=" O GLU B2292 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LYS B2297 " --> pdb=" O GLN B2293 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N VAL B2299 " --> pdb=" O LEU B2295 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N SER B2300 " --> pdb=" O GLU B2296 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N LEU B2307 " --> pdb=" O ALA B2303 " (cutoff:3.500A) Processing helix chain 'B' and resid 2310 through 2317 removed outlier: 3.897A pdb=" N ALA B2315 " --> pdb=" O PRO B2311 " (cutoff:3.500A) removed outlier: 4.848A pdb=" N LYS B2316 " --> pdb=" O MET B2312 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N GLY B2317 " --> pdb=" O LEU B2313 " (cutoff:3.500A) Processing helix chain 'B' and resid 2324 through 2340 removed outlier: 4.025A pdb=" N GLU B2329 " --> pdb=" O PRO B2325 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N LEU B2332 " --> pdb=" O GLY B2328 " (cutoff:3.500A) removed outlier: 5.076A pdb=" N ASP B2333 " --> pdb=" O GLU B2329 " (cutoff:3.500A) removed outlier: 5.503A pdb=" N PHE B2334 " --> pdb=" O ARG B2330 " (cutoff:3.500A) removed outlier: 6.217A pdb=" N LEU B2335 " --> pdb=" O TYR B2331 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N ALA B2338 " --> pdb=" O PHE B2334 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N VAL B2339 " --> pdb=" O LEU B2335 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N PHE B2340 " --> pdb=" O ARG B2336 " (cutoff:3.500A) Processing helix chain 'B' and resid 2346 through 2361 removed outlier: 5.229A pdb=" N VAL B2352 " --> pdb=" O GLU B2348 " (cutoff:3.500A) removed outlier: 5.150A pdb=" N VAL B2353 " --> pdb=" O ASN B2349 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N LEU B2356 " --> pdb=" O VAL B2352 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N ARG B2359 " --> pdb=" O ARG B2355 " (cutoff:3.500A) removed outlier: 4.025A 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 Processing helix chain 'B' and resid 2375 through 2390 removed outlier: 3.522A pdb=" N ILE B2380 " --> pdb=" O LEU B2376 " (cutoff:3.500A) Proline residue: B2390 - end of helix Processing helix chain 'B' and resid 2417 through 2437 removed outlier: 4.223A pdb=" N ALA B2421 " --> pdb=" O HIS B2417 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N LEU B2433 " --> pdb=" O LEU B2429 " (cutoff:3.500A) Processing helix chain 'B' and resid 2440 through 2447 removed outlier: 3.968A pdb=" N ALA B2445 " --> pdb=" O HIS B2441 " (cutoff:3.500A) removed outlier: 4.521A pdb=" N GLY B2446 " --> pdb=" O LEU B2442 " (cutoff:3.500A) removed outlier: 4.350A pdb=" N LYS B2447 " --> pdb=" O ILE B2443 " (cutoff:3.500A) Processing helix chain 'B' and resid 2448 through 2462 removed outlier: 3.818A pdb=" N ARG B2452 " --> pdb=" O GLY B2448 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N ILE B2453 " --> pdb=" O GLU B2449 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ARG B2454 " --> pdb=" O ALA B2450 " (cutoff:3.500A) Proline residue: B2462 - end of helix Processing helix chain 'B' and resid 2463 through 2473 removed outlier: 6.299A pdb=" N VAL B2467 " --> pdb=" O LEU B2463 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N ILE B2469 " --> pdb=" O ASP B2465 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N LEU B2472 " --> pdb=" O GLY B2468 " (cutoff:3.500A) Proline residue: B2473 - end of helix Processing helix chain 'B' and resid 2748 through 2774 removed outlier: 3.568A pdb=" N ASP B2752 " --> pdb=" O PRO B2748 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N SER B2753 " --> pdb=" O GLU B2749 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N PHE B2754 " --> pdb=" O LYS B2750 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N PHE B2768 " --> pdb=" O GLU B2764 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ASP B2769 " --> pdb=" O LYS B2765 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N LYS B2770 " --> pdb=" O TRP B2766 " (cutoff:3.500A) Processing helix chain 'B' and resid 2798 through 2810 removed outlier: 3.720A pdb=" N LYS B2802 " --> pdb=" O SER B2798 " (cutoff:3.500A) removed outlier: 4.667A pdb=" N GLU B2803 " --> pdb=" O GLU B2799 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N ILE B2804 " --> pdb=" O LYS B2800 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N TYR B2805 " --> pdb=" O ASP B2801 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N TRP B2807 " --> pdb=" O GLU B2803 " (cutoff:3.500A) Proline residue: B2808 - end of helix Processing helix chain 'B' and resid 2811 through 2820 removed outlier: 3.939A pdb=" N ALA B2815 " --> pdb=" O GLU B2811 " (cutoff:3.500A) Processing helix chain 'B' and resid 2868 through 2898 removed outlier: 4.460A pdb=" N MET B2874 " --> pdb=" O GLU B2870 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N ALA B2875 " --> pdb=" O LEU B2871 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N GLU B2880 " --> pdb=" O GLU B2876 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N TRP B2886 " --> pdb=" O TYR B2882 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N ALA B2896 " --> pdb=" O GLN B2892 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N LYS B2897 " --> pdb=" O GLU B2893 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N GLY B2898 " --> pdb=" O LEU B2894 " (cutoff:3.500A) Processing helix chain 'B' and resid 2912 through 2934 removed outlier: 3.728A pdb=" N LYS B2916 " --> pdb=" O THR B2912 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ALA B2917 " --> pdb=" O ALA B2913 " (cutoff:3.500A) removed outlier: 5.142A pdb=" N ARG B2920 " --> pdb=" O LYS B2916 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N GLU B2921 " --> pdb=" O ALA B2917 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N LEU B2926 " --> pdb=" O LYS B2922 " (cutoff:3.500A) removed outlier: 4.830A pdb=" N ASN B2933 " --> pdb=" O PHE B2929 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N GLY B2934 " --> pdb=" O LEU B2930 " (cutoff:3.500A) Processing helix chain 'B' and resid 3645 through 3657 removed outlier: 3.546A pdb=" N GLU B3655 " --> pdb=" O ASN B3651 " (cutoff:3.500A) Processing helix chain 'B' and resid 3667 through 3683 removed outlier: 4.441A pdb=" N ASP B3671 " --> pdb=" O HIS B3667 " (cutoff:3.500A) removed outlier: 4.711A pdb=" N ARG B3672 " --> pdb=" O SER B3668 " (cutoff:3.500A) removed outlier: 4.320A pdb=" N MET B3673 " --> pdb=" O PHE B3669 " (cutoff:3.500A) removed outlier: 4.365A pdb=" N ILE B3674 " --> pdb=" O GLU B3670 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N LEU B3677 " --> pdb=" O MET B3673 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N SER B3678 " --> pdb=" O ILE B3674 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ALA B3680 " --> pdb=" O ASP B3676 " (cutoff:3.500A) removed outlier: 5.226A pdb=" N GLY B3681 " --> pdb=" O LEU B3677 " (cutoff:3.500A) removed outlier: 4.593A pdb=" N GLU B3682 " --> pdb=" O SER B3678 " (cutoff:3.500A) removed outlier: 4.734A pdb=" N GLN B3683 " --> pdb=" O LYS B3679 " (cutoff:3.500A) Processing helix chain 'B' and resid 3696 through 3712 removed outlier: 3.516A pdb=" N VAL B3702 " --> pdb=" O LEU B3698 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N LEU B3710 " --> pdb=" O SER B3706 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N THR B3711 " --> pdb=" O ARG B3707 " (cutoff:3.500A) removed outlier: 5.791A pdb=" N GLU B3712 " --> pdb=" O THR B3708 " (cutoff:3.500A) Processing helix chain 'B' and resid 3719 through 3741 removed outlier: 3.527A pdb=" N ALA B3724 " --> pdb=" O TYR B3720 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N TYR B3725 " --> pdb=" O LEU B3721 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N CYS B3733 " --> pdb=" O MET B3729 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N HIS B3734 " --> pdb=" O ALA B3730 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N LEU B3735 " --> pdb=" O LYS B3731 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N GLU B3736 " --> pdb=" O SER B3732 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N GLU B3737 " --> pdb=" O CYS B3733 " (cutoff:3.500A) removed outlier: 5.119A pdb=" N GLY B3739 " --> pdb=" O LEU B3735 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N GLU B3740 " --> pdb=" O GLU B3736 " (cutoff:3.500A) Processing helix chain 'B' and resid 3752 through 3776 removed outlier: 3.656A pdb=" N TYR B3765 " --> pdb=" O GLN B3761 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N GLN B3766 " --> pdb=" O ARG B3762 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N GLN B3767 " --> pdb=" O LEU B3763 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N SER B3768 " --> pdb=" O LEU B3764 " (cutoff:3.500A) removed outlier: 5.213A pdb=" N THR B3772 " --> pdb=" O SER B3768 " (cutoff:3.500A) removed outlier: 8.684A pdb=" N ARG B3773 " --> pdb=" O ARG B3769 " (cutoff:3.500A) removed outlier: 5.037A pdb=" N GLY B3774 " --> pdb=" O LEU B3770 " (cutoff:3.500A) Processing helix chain 'B' and resid 3777 through 3787 removed outlier: 4.034A pdb=" N ILE B3783 " --> pdb=" O VAL B3779 " (cutoff:3.500A) removed outlier: 4.628A pdb=" N CYS B3786 " --> pdb=" O MET B3782 " (cutoff:3.500A) removed outlier: 5.408A pdb=" N LYS B3787 " --> pdb=" O ILE B3783 " (cutoff:3.500A) Processing helix chain 'B' and resid 3791 through 3806 removed outlier: 4.016A pdb=" N LYS B3799 " --> pdb=" O SER B3795 " (cutoff:3.500A) removed outlier: 4.110A pdb=" N LEU B3800 " --> pdb=" O SER B3796 " (cutoff:3.500A) Processing helix chain 'B' and resid 3809 through 3824 removed outlier: 3.715A pdb=" N LYS B3815 " --> pdb=" O GLU B3811 " (cutoff:3.500A) Processing helix chain 'B' and resid 3826 through 3839 removed outlier: 6.980A pdb=" N GLN B3830 " --> pdb=" O VAL B3826 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N SER B3831 " --> pdb=" O GLY B3827 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N CYS B3839 " --> pdb=" O LEU B3835 " (cutoff:3.500A) Processing helix chain 'B' and resid 3843 through 3857 removed outlier: 3.675A pdb=" N LYS B3852 " --> pdb=" O GLU B3848 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLY B3855 " --> pdb=" O ASN B3851 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N GLY B3857 " --> pdb=" O ALA B3853 " (cutoff:3.500A) Processing helix chain 'B' and resid 3864 through 3869 removed outlier: 4.922A pdb=" N ARG B3868 " --> pdb=" O THR B3864 " (cutoff:3.500A) removed outlier: 5.848A pdb=" N GLN B3869 " --> pdb=" O VAL B3865 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 3864 through 3869' Processing helix chain 'B' and resid 3880 through 3893 removed outlier: 4.136A pdb=" N CYS B3892 " --> pdb=" O LEU B3888 " (cutoff:3.500A) Processing helix chain 'B' and resid 3896 through 3905 removed outlier: 5.782A pdb=" N GLN B3900 " --> pdb=" O ASN B3896 " (cutoff:3.500A) removed outlier: 4.395A pdb=" N ASN B3901 " --> pdb=" O ASN B3897 " (cutoff:3.500A) Processing helix chain 'B' and resid 3914 through 3939 removed outlier: 3.740A pdb=" N CYS B3918 " --> pdb=" O ASN B3914 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N SER B3929 " --> pdb=" O ARG B3925 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N TYR B3934 " --> pdb=" O ILE B3930 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N TRP B3935 " --> pdb=" O SER B3931 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N TYR B3936 " --> pdb=" O ASP B3932 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N TYR B3937 " --> pdb=" O PHE B3933 " (cutoff:3.500A) removed outlier: 4.577A pdb=" N GLY B3939 " --> pdb=" O TRP B3935 " (cutoff:3.500A) Processing helix chain 'B' and resid 3944 through 3970 removed outlier: 3.558A pdb=" N PHE B3951 " --> pdb=" O GLY B3947 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N LYS B3953 " --> pdb=" O ARG B3949 " (cutoff:3.500A) removed outlier: 4.910A pdb=" N ALA B3954 " --> pdb=" O ASN B3950 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N LYS B3959 " --> pdb=" O MET B3955 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N GLN B3960 " --> pdb=" O SER B3956 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N ILE B3969 " --> pdb=" O LEU B3965 " (cutoff:3.500A) Processing helix chain 'B' and resid 3973 through 3984 removed outlier: 5.330A pdb=" N ARG B3984 " --> pdb=" O LEU B3980 " (cutoff:3.500A) Processing helix chain 'B' and resid 3985 through 4004 removed outlier: 3.885A pdb=" N VAL B3990 " --> pdb=" O TRP B3986 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N GLY B3991 " --> pdb=" O ASP B3987 " (cutoff:3.500A) removed outlier: 4.765A pdb=" N PHE B3992 " --> pdb=" O ALA B3988 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU B3993 " --> pdb=" O VAL B3989 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N HIS B3998 " --> pdb=" O HIS B3994 " (cutoff:3.500A) removed outlier: 4.437A pdb=" N MET B4000 " --> pdb=" O PHE B3996 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N MET B4001 " --> pdb=" O ALA B3997 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ALA B4004 " --> pdb=" O MET B4000 " (cutoff:3.500A) Processing helix chain 'B' and resid 4009 through 4032 removed outlier: 3.732A pdb=" N MET B4026 " --> pdb=" O ASP B4022 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N LEU B4031 " --> pdb=" O LEU B4027 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N GLU B4032 " --> pdb=" O LEU B4028 " (cutoff:3.500A) Processing helix chain 'B' and resid 4038 through 4052 removed outlier: 6.161A pdb=" N ARG B4042 " --> pdb=" O GLY B4038 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N GLN B4043 " --> pdb=" O MET B4039 " (cutoff:3.500A) Processing helix chain 'B' and resid 4053 through 4072 removed outlier: 3.806A pdb=" N LYS B4069 " --> pdb=" O PHE B4065 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ASP B4070 " --> pdb=" O LEU B4066 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N VAL B4072 " --> pdb=" O LEU B4068 " (cutoff:3.500A) Processing helix chain 'B' and resid 4074 through 4082 removed outlier: 4.940A pdb=" N TYR B4080 " --> pdb=" O ALA B4076 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N VAL B4081 " --> pdb=" O PHE B4077 " (cutoff:3.500A) removed outlier: 6.102A pdb=" N THR B4082 " --> pdb=" O GLN B4078 " (cutoff:3.500A) Processing helix chain 'B' and resid 4089 through 4101 removed outlier: 4.308A pdb=" N PHE B4093 " --> pdb=" O SER B4089 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N ASP B4098 " --> pdb=" O GLN B4094 " (cutoff:3.500A) removed outlier: 4.978A pdb=" N LYS B4101 " --> pdb=" O MET B4097 " (cutoff:3.500A) Processing helix chain 'B' and resid 4104 through 4116 removed outlier: 4.615A pdb=" N GLU B4116 " --> pdb=" O LEU B4112 " (cutoff:3.500A) Processing helix chain 'B' and resid 4124 through 4134 removed outlier: 3.736A pdb=" N ASN B4130 " --> pdb=" O GLU B4126 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N PHE B4132 " --> pdb=" O PHE B4128 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N GLU B4134 " --> pdb=" O ASN B4130 " (cutoff:3.500A) Processing helix chain 'B' and resid 4135 through 4154 removed outlier: 3.558A pdb=" N ILE B4139 " --> pdb=" O PRO B4135 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N PHE B4141 " --> pdb=" O ARG B4137 " (cutoff:3.500A) removed outlier: 4.377A pdb=" N ASN B4142 " --> pdb=" O ASP B4138 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N VAL B4143 " --> pdb=" O ILE B4139 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N ALA B4144 " --> pdb=" O GLY B4140 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N LEU B4146 " --> pdb=" O ASN B4142 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N LEU B4147 " --> pdb=" O VAL B4143 " (cutoff:3.500A) Processing helix chain 'B' and resid 4157 through 4168 removed outlier: 3.635A pdb=" N PHE B4163 " --> pdb=" O ARG B4159 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N GLU B4168 " --> pdb=" O LEU B4164 " (cutoff:3.500A) Processing helix chain 'B' and resid 4169 through 4176 removed outlier: 3.564A pdb=" N TYR B4173 " --> pdb=" O SER B4169 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N PHE B4174 " --> pdb=" O ILE B4170 " (cutoff:3.500A) Proline residue: B4176 - end of helix Processing helix chain 'B' and resid 4198 through 4207 removed outlier: 3.522A pdb=" N ARG B4202 " --> pdb=" O SER B4198 " (cutoff:3.500A) removed outlier: 4.333A pdb=" N MET B4207 " --> pdb=" O ALA B4203 " (cutoff:3.500A) Processing helix chain 'B' and resid 4208 through 4225 removed outlier: 3.519A pdb=" N GLU B4212 " --> pdb=" O PRO B4208 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N SER B4213 " --> pdb=" O GLN B4209 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N PHE B4219 " --> pdb=" O ARG B4215 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ASP B4220 " --> pdb=" O GLN B4216 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N VAL B4221 " --> pdb=" O PHE B4217 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N VAL B4222 " --> pdb=" O ILE B4218 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N GLY B4225 " --> pdb=" O VAL B4221 " (cutoff:3.500A) Processing helix chain 'B' and resid 4227 through 4252 removed outlier: 4.416A pdb=" N MET B4231 " --> pdb=" O GLU B4227 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N PHE B4234 " --> pdb=" O LYS B4230 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N VAL B4235 " --> pdb=" O MET B4231 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N PHE B4243 " --> pdb=" O GLU B4239 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N GLN B4250 " --> pdb=" O GLN B4246 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N ILE B4251 " --> pdb=" O ILE B4247 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N SER B4252 " --> pdb=" O ALA B4248 " (cutoff:3.500A) Processing helix chain 'B' and resid 4542 through 4559 removed outlier: 3.682A pdb=" N VAL B4546 " --> pdb=" O GLY B4542 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N TYR B4554 " --> pdb=" O LYS B4550 " (cutoff:3.500A) removed outlier: 4.244A pdb=" N ASN B4558 " --> pdb=" O TYR B4554 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N PHE B4559 " --> pdb=" O LEU B4555 " (cutoff:3.500A) Processing helix chain 'B' and resid 4560 through 4580 removed outlier: 3.580A pdb=" N ALA B4566 " --> pdb=" O LEU B4562 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N PHE B4571 " --> pdb=" O LEU B4567 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N ALA B4572 " --> pdb=" O PHE B4568 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N LEU B4577 " --> pdb=" O ILE B4573 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N LEU B4578 " --> pdb=" O ASN B4574 " (cutoff:3.500A) removed outlier: 5.011A pdb=" N PHE B4579 " --> pdb=" O PHE B4575 " (cutoff:3.500A) removed outlier: 5.072A pdb=" N TYR B4580 " --> pdb=" O ILE B4576 " (cutoff:3.500A) Processing helix chain 'B' and resid 4640 through 4683 removed outlier: 4.506A pdb=" N TRP B4644 " --> pdb=" O GLU B4640 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N LEU B4648 " --> pdb=" O TRP B4644 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N LEU B4649 " --> pdb=" O CYS B4645 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ILE B4658 " --> pdb=" O ALA B4654 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N ILE B4659 " --> pdb=" O PHE B4655 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY B4660 " --> pdb=" O LEU B4656 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N VAL B4666 " --> pdb=" O ASN B4662 " (cutoff:3.500A) Proline residue: B4667 - end of helix removed outlier: 3.600A pdb=" N LYS B4672 " --> pdb=" O LEU B4668 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N ARG B4673 " --> pdb=" O VAL B4669 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N ALA B4678 " --> pdb=" O GLU B4674 " (cutoff:3.500A) Processing helix chain 'B' and resid 4696 through 4707 removed outlier: 3.830A pdb=" N GLN B4700 " --> pdb=" O ASP B4696 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N ARG B4703 " --> pdb=" O GLY B4699 " (cutoff:3.500A) removed outlier: 4.901A pdb=" N LEU B4704 " --> pdb=" O GLN B4700 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N VAL B4705 " --> pdb=" O TRP B4701 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N LEU B4706 " --> pdb=" O ASP B4702 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N ASN B4707 " --> pdb=" O ARG B4703 " (cutoff:3.500A) Processing helix chain 'B' and resid 4719 through 4728 removed outlier: 3.534A pdb=" N LYS B4723 " --> pdb=" O PHE B4719 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LEU B4725 " --> pdb=" O LYS B4721 " (cutoff:3.500A) Processing helix chain 'B' and resid 4733 through 4742 removed outlier: 5.322A pdb=" N GLY B4742 " --> pdb=" O ALA B4738 " (cutoff:3.500A) Processing helix chain 'B' and resid 4745 through 4755 removed outlier: 5.299A pdb=" N THR B4751 " --> pdb=" O SER B4747 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ALA B4752 " --> pdb=" O LEU B4748 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N HIS B4753 " --> pdb=" O GLU B4749 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N ASN B4754 " --> pdb=" O ILE B4750 " (cutoff:3.500A) removed outlier: 4.284A pdb=" N GLU B4755 " --> pdb=" O THR B4751 " (cutoff:3.500A) Processing helix chain 'B' and resid 4772 through 4787 removed outlier: 5.666A pdb=" N ASN B4787 " --> pdb=" O ILE B4783 " (cutoff:3.500A) Processing helix chain 'B' and resid 4788 through 4805 removed outlier: 3.604A pdb=" N MET B4798 " --> pdb=" O TRP B4794 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N SER B4799 " --> pdb=" O TYR B4795 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N HIS B4803 " --> pdb=" O SER B4799 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N TYR B4804 " --> pdb=" O LEU B4800 " (cutoff:3.500A) removed outlier: 5.500A pdb=" N ASN B4805 " --> pdb=" O LEU B4801 " (cutoff:3.500A) Processing helix chain 'B' and resid 4807 through 4821 removed outlier: 4.482A pdb=" N ALA B4811 " --> pdb=" O PHE B4807 " (cutoff:3.500A) removed outlier: 5.026A pdb=" N HIS B4812 " --> pdb=" O PHE B4808 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N LEU B4813 " --> pdb=" O PHE B4809 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LEU B4814 " --> pdb=" O ALA B4810 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N ASP B4815 " --> pdb=" O ALA B4811 " (cutoff:3.500A) removed outlier: 4.600A pdb=" N ILE B4816 " --> pdb=" O HIS B4812 " (cutoff:3.500A) removed outlier: 4.764A pdb=" N ALA B4817 " --> pdb=" O LEU B4813 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N MET B4818 " --> pdb=" O LEU B4814 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N VAL B4820 " --> pdb=" O ILE B4816 " (cutoff:3.500A) removed outlier: 5.588A pdb=" N LYS B4821 " --> pdb=" O ALA B4817 " (cutoff:3.500A) Processing helix chain 'B' and resid 4822 through 4834 removed outlier: 3.677A pdb=" N VAL B4830 " --> pdb=" O ILE B4826 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N ASN B4833 " --> pdb=" O SER B4829 " (cutoff:3.500A) Processing helix chain 'B' and resid 4835 through 4858 removed outlier: 4.108A pdb=" N MET B4839 " --> pdb=" O LYS B4835 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLY B4842 " --> pdb=" O VAL B4838 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N LEU B4843 " --> pdb=" O MET B4839 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N VAL B4848 " --> pdb=" O LEU B4844 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N VAL B4854 " --> pdb=" O LEU B4850 " (cutoff:3.500A) removed outlier: 4.575A pdb=" N ALA B4855 " --> pdb=" O TYR B4851 " (cutoff:3.500A) Processing helix chain 'B' and resid 4878 through 4889 removed outlier: 3.734A pdb=" N MET B4887 " --> pdb=" O TYR B4883 " (cutoff:3.500A) Processing helix chain 'B' and resid 4897 through 4902 removed outlier: 4.334A pdb=" N ILE B4901 " --> pdb=" O ILE B4897 " (cutoff:3.500A) removed outlier: 6.879A 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 4925 removed outlier: 3.577A pdb=" N VAL B4915 " --> pdb=" O LEU B4911 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ILE B4918 " --> pdb=" O VAL B4914 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ILE B4925 " --> pdb=" O PHE B4921 " (cutoff:3.500A) Processing helix chain 'B' and resid 4928 through 4953 removed outlier: 3.583A pdb=" N ILE B4932 " --> pdb=" O LEU B4928 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ILE B4936 " --> pdb=" O ILE B4932 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N VAL B4950 " --> pdb=" O GLN B4946 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N LYS B4951 " --> pdb=" O GLN B4947 " (cutoff:3.500A) Processing helix chain 'B' and resid 4964 through 4972 removed outlier: 4.119A pdb=" N PHE B4968 " --> pdb=" O GLY B4964 " (cutoff:3.500A) removed outlier: 4.546A 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 removed outlier: 3.929A pdb=" N LEU B4980 " --> pdb=" O GLU B4976 " (cutoff:3.500A) Processing helix chain 'B' and resid 4986 through 4999 removed outlier: 3.639A pdb=" N PHE B4990 " --> pdb=" O ALA B4986 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N LYS B4998 " --> pdb=" O TYR B4994 " (cutoff:3.500A) removed outlier: 5.799A pdb=" N ASP B4999 " --> pdb=" O LEU B4995 " (cutoff:3.500A) Processing helix chain 'B' and resid 5004 through 5017 removed outlier: 3.604A pdb=" N LYS B5012 " --> pdb=" O SER B5008 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N MET B5013 " --> pdb=" O TYR B5009 " (cutoff:3.500A) Processing helix chain 'B' and resid 5027 through 5033 removed outlier: 6.078A pdb=" N GLN B5031 " --> pdb=" O CYS B5027 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N TYR B5032 " --> pdb=" O PHE B5028 " (cutoff:3.500A) Processing helix chain 'B' and resid 4766 through 4771 removed outlier: 5.001A pdb=" N MET B4769 " --> pdb=" O THR B4766 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N ILE B4771 " --> pdb=" O LEU B4768 " (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 'B' and resid 4685 through 4690 Processing helix chain 'G' and resid 61 through 66 removed outlier: 4.235A pdb=" N CYS G 65 " --> pdb=" O ASP G 61 " (cutoff:3.500A) removed outlier: 3.750A 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: 3.734A pdb=" N ALA G 83 " --> pdb=" O GLN G 79 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N ASN G 84 " --> pdb=" O GLU G 80 " (cutoff:3.500A) Processing helix chain 'G' and resid 249 through 256 removed outlier: 4.183A pdb=" N CYS G 253 " --> pdb=" O GLY G 249 " (cutoff:3.500A) removed outlier: 6.090A pdb=" N THR G 254 " --> pdb=" O GLY G 250 " (cutoff:3.500A) removed outlier: 4.732A pdb=" N HIS G 255 " --> pdb=" O ALA G 251 " (cutoff:3.500A) removed outlier: 5.103A 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: 6.378A pdb=" N THR G 312 " --> pdb=" O HIS G 308 " (cutoff:3.500A) removed outlier: 4.221A 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: 3.766A pdb=" N LEU G 369 " --> pdb=" O LYS G 365 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N VAL G 371 " --> pdb=" O LEU G 367 " (cutoff:3.500A) Processing helix chain 'G' and resid 395 through 422 removed outlier: 3.811A pdb=" N GLN G 399 " --> pdb=" O GLN G 395 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N ARG G 402 " --> pdb=" O SER G 398 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N MET G 403 " --> pdb=" O GLN G 399 " (cutoff:3.500A) removed outlier: 4.324A pdb=" N GLN G 413 " --> pdb=" O GLY G 409 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LYS G 416 " --> pdb=" O ASN G 412 " (cutoff:3.500A) removed outlier: 4.569A pdb=" N GLY G 417 " --> pdb=" O GLN G 413 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N PHE G 421 " --> pdb=" O GLY G 417 " (cutoff:3.500A) Processing helix chain 'G' and resid 437 through 453 removed outlier: 4.816A pdb=" N VAL G 441 " --> pdb=" O PRO G 437 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N GLY G 450 " --> pdb=" O GLN G 446 " (cutoff:3.500A) Processing helix chain 'G' and resid 460 through 482 removed outlier: 3.689A pdb=" N SER G 466 " --> pdb=" O GLU G 462 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ARG G 474 " --> pdb=" O SER G 470 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N PHE G 478 " --> pdb=" O ARG G 474 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N GLN G 479 " --> pdb=" O GLN G 475 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N GLU G 480 " --> pdb=" O SER G 476 " (cutoff:3.500A) removed outlier: 4.807A pdb=" N GLU G 481 " --> pdb=" O LEU G 477 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N GLY G 482 " --> pdb=" O PHE G 478 " (cutoff:3.500A) Processing helix chain 'G' and resid 483 through 495 removed outlier: 4.364A pdb=" N VAL G 487 " --> pdb=" O MET G 483 " (cutoff:3.500A) Processing helix chain 'G' and resid 499 through 504 removed outlier: 6.155A pdb=" N PHE G 503 " --> pdb=" O THR G 499 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ALA G 504 " --> pdb=" O ALA G 500 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 499 through 504' Processing helix chain 'G' and resid 508 through 531 removed outlier: 4.198A pdb=" N ALA G 512 " --> pdb=" O GLY G 508 " (cutoff:3.500A) removed outlier: 6.082A pdb=" N GLU G 513 " --> pdb=" O GLU G 509 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N SER G 514 " --> pdb=" O GLU G 510 " (cutoff:3.500A) removed outlier: 4.689A pdb=" N LYS G 516 " --> pdb=" O ALA G 512 " (cutoff:3.500A) removed outlier: 6.011A pdb=" N GLU G 517 " --> pdb=" O GLU G 513 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ILE G 518 " --> pdb=" O SER G 514 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N TYR G 523 " --> pdb=" O VAL G 519 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N LEU G 529 " --> pdb=" O LEU G 525 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N ILE G 530 " --> pdb=" O LEU G 526 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ARG G 531 " --> pdb=" O ALA G 527 " (cutoff:3.500A) Processing helix chain 'G' and resid 533 through 541 removed outlier: 4.373A pdb=" N CYS G 537 " --> pdb=" O ASN G 533 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N LEU G 539 " --> pdb=" O ALA G 535 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N PHE G 540 " --> pdb=" O ASN G 536 " (cutoff:3.500A) removed outlier: 4.828A pdb=" N SER G 541 " --> pdb=" O CYS G 537 " (cutoff:3.500A) Processing helix chain 'G' and resid 542 through 551 removed outlier: 4.665A pdb=" N TRP G 546 " --> pdb=" O THR G 542 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N VAL G 548 " --> pdb=" O LEU G 544 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N SER G 549 " --> pdb=" O ASP G 545 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N LYS G 550 " --> pdb=" O TRP G 546 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N LEU G 551 " --> pdb=" O VAL G 547 " (cutoff:3.500A) Processing helix chain 'G' and resid 555 through 571 removed outlier: 4.153A pdb=" N GLY G 559 " --> pdb=" O GLU G 555 " (cutoff:3.500A) removed outlier: 5.364A pdb=" N LEU G 561 " --> pdb=" O SER G 557 " (cutoff:3.500A) removed outlier: 4.503A pdb=" N GLU G 562 " --> pdb=" O SER G 558 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N ILE G 569 " --> pdb=" O TYR G 565 " (cutoff:3.500A) removed outlier: 4.536A pdb=" N GLU G 570 " --> pdb=" O CYS G 566 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N SER G 571 " --> pdb=" O VAL G 567 " (cutoff:3.500A) Processing helix chain 'G' and resid 572 through 578 removed outlier: 3.538A pdb=" N ILE G 577 " --> pdb=" O GLU G 573 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N ILE G 578 " --> pdb=" O VAL G 574 " (cutoff:3.500A) Processing helix chain 'G' and resid 579 through 593 removed outlier: 6.890A pdb=" N ILE G 583 " --> pdb=" O GLN G 579 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LYS G 584 " --> pdb=" O GLU G 580 " (cutoff:3.500A) Processing helix chain 'G' and resid 596 through 609 removed outlier: 4.286A pdb=" N LEU G 600 " --> pdb=" O ASN G 596 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N LEU G 603 " --> pdb=" O VAL G 599 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N CYS G 607 " --> pdb=" O LEU G 603 " (cutoff:3.500A) removed outlier: 4.376A pdb=" N VAL G 608 " --> pdb=" O CYS G 604 " (cutoff:3.500A) removed outlier: 5.154A pdb=" N CYS G 609 " --> pdb=" O SER G 605 " (cutoff:3.500A) Processing helix chain 'G' and resid 614 through 625 removed outlier: 4.039A pdb=" N GLN G 618 " --> pdb=" O VAL G 614 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N THR G 622 " --> pdb=" O GLN G 618 " (cutoff:3.500A) Processing helix chain 'G' and resid 865 through 890 removed outlier: 3.602A pdb=" N ILE G 870 " --> pdb=" O HIS G 866 " (cutoff:3.500A) removed outlier: 4.274A pdb=" N GLU G 872 " --> pdb=" O GLU G 868 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N LYS G 873 " --> pdb=" O ARG G 869 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ARG G 886 " --> pdb=" O TRP G 882 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N GLN G 889 " --> pdb=" O THR G 885 " (cutoff:3.500A) Processing helix chain 'G' and resid 914 through 936 removed outlier: 3.774A pdb=" N ASN G 919 " --> pdb=" O GLU G 915 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N TYR G 920 " --> pdb=" O PRO G 916 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ASN G 921 " --> pdb=" O GLU G 917 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N THR G 928 " --> pdb=" O MET G 924 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ALA G 934 " --> pdb=" O LYS G 930 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N LEU G 935 " --> pdb=" O THR G 931 " (cutoff:3.500A) removed outlier: 5.509A pdb=" N GLY G 936 " --> pdb=" O LEU G 932 " (cutoff:3.500A) Processing helix chain 'G' and resid 944 through 950 removed outlier: 4.598A pdb=" N ASP G 948 " --> pdb=" O GLU G 944 " (cutoff:3.500A) Processing helix chain 'G' and resid 956 through 961 removed outlier: 3.866A pdb=" N MET G 960 " --> pdb=" O PRO G 956 " (cutoff:3.500A) removed outlier: 5.234A 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 980 through 1001 removed outlier: 4.199A pdb=" N LEU G 984 " --> pdb=" O ALA G 980 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N ASP G 986 " --> pdb=" O THR G 982 " (cutoff:3.500A) Processing helix chain 'G' and resid 1028 through 1050 removed outlier: 3.699A pdb=" N LEU G1039 " --> pdb=" O ASN G1035 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N GLN G1041 " --> pdb=" O ASP G1037 " (cutoff:3.500A) removed outlier: 5.060A pdb=" N ALA G1042 " --> pdb=" O SER G1038 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N VAL G1043 " --> pdb=" O LEU G1039 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N ARG G1044 " --> pdb=" O CYS G1040 " (cutoff:3.500A) removed outlier: 4.410A pdb=" N THR G1045 " --> pdb=" O GLN G1041 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N GLY G1048 " --> pdb=" O ARG G1044 " (cutoff:3.500A) Processing helix chain 'G' and resid 1207 through 1212 removed outlier: 3.501A pdb=" N LEU G1211 " --> pdb=" O ASP G1207 " (cutoff:3.500A) removed outlier: 5.611A pdb=" N ARG G1212 " --> pdb=" O VAL G1208 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 1207 through 1212' Processing helix chain 'G' and resid 1574 through 1580 removed outlier: 4.057A pdb=" N ALA G1578 " --> pdb=" O PRO G1574 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N MET G1579 " --> pdb=" O LEU G1575 " (cutoff:3.500A) removed outlier: 3.627A 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: 5.036A pdb=" N GLU G1655 " --> pdb=" O LEU G1651 " (cutoff:3.500A) Processing helix chain 'G' and resid 1658 through 1675 removed outlier: 3.760A pdb=" N TYR G1670 " --> pdb=" O THR G1666 " (cutoff:3.500A) removed outlier: 4.883A pdb=" N ARG G1671 " --> pdb=" O LEU G1667 " (cutoff:3.500A) Processing helix chain 'G' and resid 1678 through 1690 removed outlier: 3.536A pdb=" N ALA G1684 " --> pdb=" O ARG G1680 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N CYS G1686 " --> pdb=" O ALA G1682 " (cutoff:3.500A) removed outlier: 4.698A pdb=" N SER G1687 " --> pdb=" O HIS G1683 " (cutoff:3.500A) removed outlier: 4.949A pdb=" N HIS G1688 " --> pdb=" O ALA G1684 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N VAL G1689 " --> pdb=" O LEU G1685 " (cutoff:3.500A) Processing helix chain 'G' and resid 1691 through 1701 removed outlier: 4.339A pdb=" N LEU G1695 " --> pdb=" O GLN G1691 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ALA G1697 " --> pdb=" O GLN G1693 " (cutoff:3.500A) removed outlier: 4.393A pdb=" N LEU G1698 " --> pdb=" O LEU G1694 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N GLU G1699 " --> pdb=" O LEU G1695 " (cutoff:3.500A) removed outlier: 5.357A pdb=" N ALA G1701 " --> pdb=" O ALA G1697 " (cutoff:3.500A) Processing helix chain 'G' and resid 1704 through 1724 removed outlier: 7.507A pdb=" N ARG G1708 " --> pdb=" O PRO G1704 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N ALA G1709 " --> pdb=" O GLY G1705 " (cutoff:3.500A) removed outlier: 4.469A pdb=" N GLY G1710 " --> pdb=" O PRO G1706 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N TYR G1711 " --> pdb=" O LEU G1707 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N TYR G1712 " --> pdb=" O ARG G1708 " (cutoff:3.500A) removed outlier: 4.782A pdb=" N ASP G1713 " --> pdb=" O ALA G1709 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N LEU G1714 " --> pdb=" O GLY G1710 " (cutoff:3.500A) removed outlier: 4.711A pdb=" N ILE G1716 " --> pdb=" O TYR G1712 " (cutoff:3.500A) removed outlier: 5.505A pdb=" N GLU G1721 " --> pdb=" O SER G1717 " (cutoff:3.500A) removed outlier: 6.533A pdb=" N SER G1722 " --> pdb=" O ILE G1718 " (cutoff:3.500A) removed outlier: 4.692A pdb=" N ALA G1723 " --> pdb=" O HIS G1719 " (cutoff:3.500A) Processing helix chain 'G' and resid 1725 through 1732 removed outlier: 3.917A pdb=" N MET G1730 " --> pdb=" O SER G1726 " (cutoff:3.500A) removed outlier: 4.391A pdb=" N SER G1732 " --> pdb=" O ARG G1728 " (cutoff:3.500A) Processing helix chain 'G' and resid 1739 through 1745 removed outlier: 4.054A pdb=" N ILE G1745 " --> pdb=" O GLU G1741 " (cutoff:3.500A) Processing helix chain 'G' and resid 1753 through 1759 removed outlier: 5.336A pdb=" N ALA G1757 " --> pdb=" O LYS G1753 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N ARG G1759 " --> pdb=" O GLY G1755 " (cutoff:3.500A) Processing helix chain 'G' and resid 1803 through 1825 removed outlier: 3.511A pdb=" N ARG G1813 " --> pdb=" O ASP G1809 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N MET G1814 " --> pdb=" O LYS G1810 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N LEU G1815 " --> pdb=" O ALA G1811 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N GLU G1817 " --> pdb=" O ARG G1813 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLN G1824 " --> pdb=" O ARG G1820 " (cutoff:3.500A) removed outlier: 3.907A 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: 4.592A pdb=" N LYS G1843 " --> pdb=" O VAL G1839 " (cutoff:3.500A) Processing helix chain 'G' and resid 1855 through 1866 removed outlier: 3.558A pdb=" N LYS G1864 " --> pdb=" O LYS G1860 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N MET G1865 " --> pdb=" O GLN G1861 " (cutoff:3.500A) removed outlier: 5.219A pdb=" N ILE G1866 " --> pdb=" O ILE G1862 " (cutoff:3.500A) Processing helix chain 'G' and resid 1933 through 1982 removed outlier: 4.422A pdb=" N LEU G1937 " --> pdb=" O GLU G1933 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N TYR G1945 " --> pdb=" O ASN G1941 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N PHE G1946 " --> pdb=" O LEU G1942 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N GLU G1963 " --> pdb=" O ALA G1959 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ARG G1964 " --> pdb=" O ALA G1960 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N VAL G1966 " --> pdb=" O ALA G1962 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N LYS G1968 " --> pdb=" O ARG G1964 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N ALA G1978 " --> pdb=" O ARG G1974 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N LEU G1979 " --> pdb=" O SER G1975 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU G1980 " --> pdb=" O ARG G1976 " (cutoff:3.500A) Processing helix chain 'G' and resid 1987 through 1999 removed outlier: 3.597A pdb=" N ARG G1994 " --> pdb=" O GLU G1990 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N THR G1995 " --> pdb=" O THR G1991 " (cutoff:3.500A) removed outlier: 4.400A pdb=" N ARG G1996 " --> pdb=" O ALA G1992 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N GLU G1997 " --> pdb=" O ARG G1993 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N PHE G1998 " --> pdb=" O ARG G1994 " (cutoff:3.500A) Processing helix chain 'G' and resid 2001 through 2015 removed outlier: 3.591A pdb=" N ILE G2006 " --> pdb=" O PRO G2002 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N HIS G2011 " --> pdb=" O ASN G2007 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N PHE G2012 " --> pdb=" O MET G2008 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N LYS G2013 " --> pdb=" O LEU G2009 " (cutoff:3.500A) removed outlier: 3.957A 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: 4.211A pdb=" N GLN G2029 " --> pdb=" O GLU G2025 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N ASP G2030 " --> pdb=" O ASP G2026 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N LEU G2031 " --> pdb=" O ILE G2027 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N GLY G2043 " --> pdb=" O LEU G2039 " (cutoff:3.500A) Processing helix chain 'G' and resid 2093 through 2109 removed outlier: 3.854A pdb=" N VAL G2103 " --> pdb=" O SER G2099 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N ASP G2109 " --> pdb=" O TRP G2105 " (cutoff:3.500A) Processing helix chain 'G' and resid 2113 through 2130 removed outlier: 3.754A pdb=" N VAL G2117 " --> pdb=" O SER G2113 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N ARG G2126 " --> pdb=" O SER G2122 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N GLN G2127 " --> pdb=" O LEU G2123 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N TYR G2128 " --> pdb=" O LEU G2124 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N GLY G2130 " --> pdb=" O ARG G2126 " (cutoff:3.500A) Processing helix chain 'G' and resid 2131 through 2138 removed outlier: 3.571A pdb=" N ALA G2137 " --> pdb=" O GLU G2133 " (cutoff:3.500A) Processing helix chain 'G' and resid 2148 through 2169 removed outlier: 3.555A pdb=" N SER G2154 " --> pdb=" O GLU G2150 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N LEU G2155 " --> pdb=" O ASP G2151 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N CYS G2158 " --> pdb=" O SER G2154 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N GLY G2160 " --> pdb=" O LEU G2156 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLN G2161 " --> pdb=" O GLU G2157 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N ILE G2167 " --> pdb=" O ARG G2163 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N VAL G2168 " --> pdb=" O SER G2164 " (cutoff:3.500A) removed outlier: 5.465A pdb=" N GLN G2169 " --> pdb=" O LEU G2165 " (cutoff:3.500A) Processing helix chain 'G' and resid 2171 through 2189 removed outlier: 3.555A pdb=" N LEU G2177 " --> pdb=" O GLN G2173 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N ASN G2187 " --> pdb=" O GLY G2183 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N ASN G2188 " --> pdb=" O ASN G2184 " (cutoff:3.500A) removed outlier: 5.724A pdb=" N LYS G2189 " --> pdb=" O ILE G2185 " (cutoff:3.500A) Processing helix chain 'G' and resid 2190 through 2195 Proline residue: G2195 - end of helix Processing helix chain 'G' and resid 2196 through 2202 Processing helix chain 'G' and resid 2203 through 2216 removed outlier: 3.849A pdb=" N ASN G2213 " --> pdb=" O GLU G2209 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VAL G2214 " --> pdb=" O VAL G2210 " (cutoff:3.500A) Processing helix chain 'G' and resid 2225 through 2243 removed outlier: 3.800A pdb=" N VAL G2229 " --> pdb=" O PHE G2225 " (cutoff:3.500A) removed outlier: 6.094A pdb=" N THR G2230 " --> pdb=" O PRO G2226 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N SER G2231 " --> pdb=" O LYS G2227 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N TYR G2238 " --> pdb=" O ARG G2234 " (cutoff:3.500A) removed outlier: 5.054A pdb=" N SER G2243 " --> pdb=" O PHE G2239 " (cutoff:3.500A) Processing helix chain 'G' and resid 2244 through 2255 removed outlier: 4.609A pdb=" N ARG G2248 " --> pdb=" O ARG G2244 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N ASP G2252 " --> pdb=" O ARG G2248 " (cutoff:3.500A) removed outlier: 4.467A 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: 3.660A pdb=" N GLY G2262 " --> pdb=" O LEU G2258 " (cutoff:3.500A) removed outlier: 4.884A pdb=" N ILE G2263 " --> pdb=" O GLU G2259 " (cutoff:3.500A) removed outlier: 4.450A pdb=" N GLY G2264 " --> pdb=" O ASN G2260 " (cutoff:3.500A) removed outlier: 4.628A pdb=" N LEU G2265 " --> pdb=" O SER G2261 " (cutoff:3.500A) Processing helix chain 'G' and resid 2271 through 2282 removed outlier: 3.638A pdb=" N VAL G2280 " --> pdb=" O ALA G2276 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ILE G2281 " --> pdb=" O ALA G2277 " (cutoff:3.500A) removed outlier: 4.839A pdb=" N ASP G2282 " --> pdb=" O ALA G2278 " (cutoff:3.500A) Processing helix chain 'G' and resid 2283 through 2290 removed outlier: 5.778A pdb=" N ALA G2287 " --> pdb=" O ASN G2283 " (cutoff:3.500A) removed outlier: 5.312A pdb=" N LEU G2288 " --> pdb=" O ASN G2284 " (cutoff:3.500A) removed outlier: 4.220A pdb=" N ALA G2289 " --> pdb=" O GLU G2285 " (cutoff:3.500A) Processing helix chain 'G' and resid 2291 through 2308 removed outlier: 5.922A pdb=" N LEU G2295 " --> pdb=" O GLN G2291 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N GLU G2296 " --> pdb=" O GLU G2292 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LYS G2297 " --> pdb=" O GLN G2293 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N VAL G2299 " --> pdb=" O LEU G2295 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N SER G2300 " --> pdb=" O GLU G2296 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N LEU G2307 " --> pdb=" O ALA G2303 " (cutoff:3.500A) Processing helix chain 'G' and resid 2310 through 2317 removed outlier: 3.897A pdb=" N ALA G2315 " --> pdb=" O PRO G2311 " (cutoff:3.500A) removed outlier: 4.849A pdb=" N LYS G2316 " --> pdb=" O MET G2312 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N GLY G2317 " --> pdb=" O LEU G2313 " (cutoff:3.500A) Processing helix chain 'G' and resid 2324 through 2340 removed outlier: 4.025A pdb=" N GLU G2329 " --> pdb=" O PRO G2325 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N LEU G2332 " --> pdb=" O GLY G2328 " (cutoff:3.500A) removed outlier: 5.076A pdb=" N ASP G2333 " --> pdb=" O GLU G2329 " (cutoff:3.500A) removed outlier: 5.503A pdb=" N PHE G2334 " --> pdb=" O ARG G2330 " (cutoff:3.500A) removed outlier: 6.218A pdb=" N LEU G2335 " --> pdb=" O TYR G2331 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N ALA G2338 " --> pdb=" O PHE G2334 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N VAL G2339 " --> pdb=" O LEU G2335 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N PHE G2340 " --> pdb=" O ARG G2336 " (cutoff:3.500A) Processing helix chain 'G' and resid 2346 through 2361 removed outlier: 5.229A pdb=" N VAL G2352 " --> pdb=" O GLU G2348 " (cutoff:3.500A) removed outlier: 5.151A pdb=" N VAL G2353 " --> pdb=" O ASN G2349 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N LEU G2356 " --> pdb=" O VAL G2352 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N ARG G2359 " --> pdb=" O ARG G2355 " (cutoff:3.500A) removed outlier: 4.025A 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 Processing helix chain 'G' and resid 2375 through 2390 removed outlier: 3.522A pdb=" N ILE G2380 " --> pdb=" O LEU G2376 " (cutoff:3.500A) Proline residue: G2390 - end of helix Processing helix chain 'G' and resid 2417 through 2437 removed outlier: 4.223A pdb=" N ALA G2421 " --> pdb=" O HIS G2417 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N LEU G2433 " --> pdb=" O LEU G2429 " (cutoff:3.500A) Processing helix chain 'G' and resid 2440 through 2447 removed outlier: 3.968A pdb=" N ALA G2445 " --> pdb=" O HIS G2441 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N GLY G2446 " --> pdb=" O LEU G2442 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LYS G2447 " --> pdb=" O ILE G2443 " (cutoff:3.500A) Processing helix chain 'G' and resid 2448 through 2462 removed outlier: 3.819A pdb=" N ARG G2452 " --> pdb=" O GLY G2448 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N ILE G2453 " --> pdb=" O GLU G2449 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ARG G2454 " --> pdb=" O ALA G2450 " (cutoff:3.500A) Proline residue: G2462 - end of helix Processing helix chain 'G' and resid 2463 through 2473 removed outlier: 6.300A pdb=" N VAL G2467 " --> pdb=" O LEU G2463 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ILE G2469 " --> pdb=" O ASP G2465 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N LEU G2472 " --> pdb=" O GLY G2468 " (cutoff:3.500A) Proline residue: G2473 - end of helix Processing helix chain 'G' and resid 2748 through 2774 removed outlier: 3.568A pdb=" N ASP G2752 " --> pdb=" O PRO G2748 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N SER G2753 " --> pdb=" O GLU G2749 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N PHE G2754 " --> pdb=" O LYS G2750 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N PHE G2768 " --> pdb=" O GLU G2764 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ASP G2769 " --> pdb=" O LYS G2765 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N LYS G2770 " --> pdb=" O TRP G2766 " (cutoff:3.500A) Processing helix chain 'G' and resid 2798 through 2810 removed outlier: 3.719A pdb=" N LYS G2802 " --> pdb=" O SER G2798 " (cutoff:3.500A) removed outlier: 4.667A pdb=" N GLU G2803 " --> pdb=" O GLU G2799 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N ILE G2804 " --> pdb=" O LYS G2800 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N TYR G2805 " --> pdb=" O ASP G2801 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N TRP G2807 " --> pdb=" O GLU G2803 " (cutoff:3.500A) Proline residue: G2808 - end of helix Processing helix chain 'G' and resid 2811 through 2820 removed outlier: 3.940A pdb=" N ALA G2815 " --> pdb=" O GLU G2811 " (cutoff:3.500A) Processing helix chain 'G' and resid 2868 through 2898 removed outlier: 4.459A pdb=" N MET G2874 " --> pdb=" O GLU G2870 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N ALA G2875 " --> pdb=" O LEU G2871 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N GLU G2880 " --> pdb=" O GLU G2876 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N TRP G2886 " --> pdb=" O TYR G2882 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N ALA G2896 " --> pdb=" O GLN G2892 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N LYS G2897 " --> pdb=" O GLU G2893 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N GLY G2898 " --> pdb=" O LEU G2894 " (cutoff:3.500A) Processing helix chain 'G' and resid 2912 through 2934 removed outlier: 3.728A pdb=" N LYS G2916 " --> pdb=" O THR G2912 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N ALA G2917 " --> pdb=" O ALA G2913 " (cutoff:3.500A) removed outlier: 5.142A pdb=" N ARG G2920 " --> pdb=" O LYS G2916 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N GLU G2921 " --> pdb=" O ALA G2917 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N LEU G2926 " --> pdb=" O LYS G2922 " (cutoff:3.500A) removed outlier: 4.830A pdb=" N ASN G2933 " --> pdb=" O PHE G2929 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N GLY G2934 " --> pdb=" O LEU G2930 " (cutoff:3.500A) Processing helix chain 'G' and resid 3645 through 3657 removed outlier: 3.546A pdb=" N GLU G3655 " --> pdb=" O ASN G3651 " (cutoff:3.500A) Processing helix chain 'G' and resid 3667 through 3683 removed outlier: 4.441A pdb=" N ASP G3671 " --> pdb=" O HIS G3667 " (cutoff:3.500A) removed outlier: 4.711A pdb=" N ARG G3672 " --> pdb=" O SER G3668 " (cutoff:3.500A) removed outlier: 4.320A pdb=" N MET G3673 " --> pdb=" O PHE G3669 " (cutoff:3.500A) removed outlier: 4.364A pdb=" N ILE G3674 " --> pdb=" O GLU G3670 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N LEU G3677 " --> pdb=" O MET G3673 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N SER G3678 " --> pdb=" O ILE G3674 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ALA G3680 " --> pdb=" O ASP G3676 " (cutoff:3.500A) removed outlier: 5.225A pdb=" N GLY G3681 " --> pdb=" O LEU G3677 " (cutoff:3.500A) removed outlier: 4.592A pdb=" N GLU G3682 " --> pdb=" O SER G3678 " (cutoff:3.500A) removed outlier: 4.733A pdb=" N GLN G3683 " --> pdb=" O LYS G3679 " (cutoff:3.500A) Processing helix chain 'G' and resid 3696 through 3712 removed outlier: 3.516A pdb=" N VAL G3702 " --> pdb=" O LEU G3698 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N LEU G3710 " --> pdb=" O SER G3706 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N THR G3711 " --> pdb=" O ARG G3707 " (cutoff:3.500A) removed outlier: 5.791A pdb=" N GLU G3712 " --> pdb=" O THR G3708 " (cutoff:3.500A) Processing helix chain 'G' and resid 3719 through 3741 removed outlier: 3.527A pdb=" N ALA G3724 " --> pdb=" O TYR G3720 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N TYR G3725 " --> pdb=" O LEU G3721 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N CYS G3733 " --> pdb=" O MET G3729 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N HIS G3734 " --> pdb=" O ALA G3730 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N LEU G3735 " --> pdb=" O LYS G3731 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N GLU G3736 " --> pdb=" O SER G3732 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N GLU G3737 " --> pdb=" O CYS G3733 " (cutoff:3.500A) removed outlier: 5.118A pdb=" N GLY G3739 " --> pdb=" O LEU G3735 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N GLU G3740 " --> pdb=" O GLU G3736 " (cutoff:3.500A) Processing helix chain 'G' and resid 3752 through 3776 removed outlier: 3.656A pdb=" N TYR G3765 " --> pdb=" O GLN G3761 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N GLN G3766 " --> pdb=" O ARG G3762 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N GLN G3767 " --> pdb=" O LEU G3763 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N SER G3768 " --> pdb=" O LEU G3764 " (cutoff:3.500A) removed outlier: 5.213A pdb=" N THR G3772 " --> pdb=" O SER G3768 " (cutoff:3.500A) removed outlier: 8.685A pdb=" N ARG G3773 " --> pdb=" O ARG G3769 " (cutoff:3.500A) removed outlier: 5.037A pdb=" N GLY G3774 " --> pdb=" O LEU G3770 " (cutoff:3.500A) Processing helix chain 'G' and resid 3777 through 3787 removed outlier: 4.034A pdb=" N ILE G3783 " --> pdb=" O VAL G3779 " (cutoff:3.500A) removed outlier: 4.628A pdb=" N CYS G3786 " --> pdb=" O MET G3782 " (cutoff:3.500A) removed outlier: 5.408A pdb=" N LYS G3787 " --> pdb=" O ILE G3783 " (cutoff:3.500A) Processing helix chain 'G' and resid 3791 through 3806 removed outlier: 4.016A pdb=" N LYS G3799 " --> pdb=" O SER G3795 " (cutoff:3.500A) removed outlier: 4.110A pdb=" N LEU G3800 " --> pdb=" O SER G3796 " (cutoff:3.500A) Processing helix chain 'G' and resid 3809 through 3824 removed outlier: 3.715A pdb=" N LYS G3815 " --> pdb=" O GLU G3811 " (cutoff:3.500A) Processing helix chain 'G' and resid 3826 through 3839 removed outlier: 6.979A pdb=" N GLN G3830 " --> pdb=" O VAL G3826 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N SER G3831 " --> pdb=" O GLY G3827 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N CYS G3839 " --> pdb=" O LEU G3835 " (cutoff:3.500A) Processing helix chain 'G' and resid 3843 through 3857 removed outlier: 3.674A pdb=" N LYS G3852 " --> pdb=" O GLU G3848 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLY G3855 " --> pdb=" O ASN G3851 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N GLY G3857 " --> pdb=" O ALA G3853 " (cutoff:3.500A) Processing helix chain 'G' and resid 3864 through 3869 removed outlier: 4.922A pdb=" N ARG G3868 " --> pdb=" O THR G3864 " (cutoff:3.500A) removed outlier: 5.848A pdb=" N GLN G3869 " --> pdb=" O VAL G3865 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 3864 through 3869' Processing helix chain 'G' and resid 3880 through 3893 removed outlier: 4.136A pdb=" N CYS G3892 " --> pdb=" O LEU G3888 " (cutoff:3.500A) Processing helix chain 'G' and resid 3896 through 3905 removed outlier: 5.782A pdb=" N GLN G3900 " --> pdb=" O ASN G3896 " (cutoff:3.500A) removed outlier: 4.394A pdb=" N ASN G3901 " --> pdb=" O ASN G3897 " (cutoff:3.500A) Processing helix chain 'G' and resid 3914 through 3939 removed outlier: 3.740A pdb=" N CYS G3918 " --> pdb=" O ASN G3914 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N SER G3929 " --> pdb=" O ARG G3925 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N TYR G3934 " --> pdb=" O ILE G3930 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N TRP G3935 " --> pdb=" O SER G3931 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N TYR G3936 " --> pdb=" O ASP G3932 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N TYR G3937 " --> pdb=" O PHE G3933 " (cutoff:3.500A) removed outlier: 4.576A pdb=" N GLY G3939 " --> pdb=" O TRP G3935 " (cutoff:3.500A) Processing helix chain 'G' and resid 3944 through 3970 removed outlier: 3.558A pdb=" N PHE G3951 " --> pdb=" O GLY G3947 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N LYS G3953 " --> pdb=" O ARG G3949 " (cutoff:3.500A) removed outlier: 4.910A pdb=" N ALA G3954 " --> pdb=" O ASN G3950 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N LYS G3959 " --> pdb=" O MET G3955 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N GLN G3960 " --> pdb=" O SER G3956 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N ILE G3969 " --> pdb=" O LEU G3965 " (cutoff:3.500A) Processing helix chain 'G' and resid 3973 through 3984 removed outlier: 5.329A pdb=" N ARG G3984 " --> pdb=" O LEU G3980 " (cutoff:3.500A) Processing helix chain 'G' and resid 3985 through 4004 removed outlier: 3.884A pdb=" N VAL G3990 " --> pdb=" O TRP G3986 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N GLY G3991 " --> pdb=" O ASP G3987 " (cutoff:3.500A) removed outlier: 4.765A pdb=" N PHE G3992 " --> pdb=" O ALA G3988 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU G3993 " --> pdb=" O VAL G3989 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N HIS G3998 " --> pdb=" O HIS G3994 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N MET G4000 " --> pdb=" O PHE G3996 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N MET G4001 " --> pdb=" O ALA G3997 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ALA G4004 " --> pdb=" O MET G4000 " (cutoff:3.500A) Processing helix chain 'G' and resid 4009 through 4032 removed outlier: 3.732A pdb=" N MET G4026 " --> pdb=" O ASP G4022 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N LEU G4031 " --> pdb=" O LEU G4027 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N GLU G4032 " --> pdb=" O LEU G4028 " (cutoff:3.500A) Processing helix chain 'G' and resid 4038 through 4052 removed outlier: 6.161A pdb=" N ARG G4042 " --> pdb=" O GLY G4038 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N GLN G4043 " --> pdb=" O MET G4039 " (cutoff:3.500A) Processing helix chain 'G' and resid 4053 through 4072 removed outlier: 3.806A pdb=" N LYS G4069 " --> pdb=" O PHE G4065 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ASP G4070 " --> pdb=" O LEU G4066 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N VAL G4072 " --> pdb=" O LEU G4068 " (cutoff:3.500A) Processing helix chain 'G' and resid 4074 through 4082 removed outlier: 4.940A pdb=" N TYR G4080 " --> pdb=" O ALA G4076 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N VAL G4081 " --> pdb=" O PHE G4077 " (cutoff:3.500A) removed outlier: 6.102A pdb=" N THR G4082 " --> pdb=" O GLN G4078 " (cutoff:3.500A) Processing helix chain 'G' and resid 4089 through 4101 removed outlier: 4.307A pdb=" N PHE G4093 " --> pdb=" O SER G4089 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N ASP G4098 " --> pdb=" O GLN G4094 " (cutoff:3.500A) removed outlier: 4.977A pdb=" N LYS G4101 " --> pdb=" O MET G4097 " (cutoff:3.500A) Processing helix chain 'G' and resid 4104 through 4116 removed outlier: 4.615A pdb=" N GLU G4116 " --> pdb=" O LEU G4112 " (cutoff:3.500A) Processing helix chain 'G' and resid 4124 through 4134 removed outlier: 3.736A pdb=" N ASN G4130 " --> pdb=" O GLU G4126 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N PHE G4132 " --> pdb=" O PHE G4128 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N GLU G4134 " --> pdb=" O ASN G4130 " (cutoff:3.500A) Processing helix chain 'G' and resid 4135 through 4154 removed outlier: 3.558A pdb=" N ILE G4139 " --> pdb=" O PRO G4135 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N PHE G4141 " --> pdb=" O ARG G4137 " (cutoff:3.500A) removed outlier: 4.378A pdb=" N ASN G4142 " --> pdb=" O ASP G4138 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N VAL G4143 " --> pdb=" O ILE G4139 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N ALA G4144 " --> pdb=" O GLY G4140 " (cutoff:3.500A) removed outlier: 4.131A pdb=" N LEU G4146 " --> pdb=" O ASN G4142 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N LEU G4147 " --> pdb=" O VAL G4143 " (cutoff:3.500A) Processing helix chain 'G' and resid 4157 through 4168 removed outlier: 3.634A pdb=" N PHE G4163 " --> pdb=" O ARG G4159 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N GLU G4168 " --> pdb=" O LEU G4164 " (cutoff:3.500A) Processing helix chain 'G' and resid 4169 through 4176 removed outlier: 3.564A pdb=" N TYR G4173 " --> pdb=" O SER G4169 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N PHE G4174 " --> pdb=" O ILE G4170 " (cutoff:3.500A) Proline residue: G4176 - end of helix Processing helix chain 'G' and resid 4198 through 4207 removed outlier: 3.522A pdb=" N ARG G4202 " --> pdb=" O SER G4198 " (cutoff:3.500A) removed outlier: 4.332A pdb=" N MET G4207 " --> pdb=" O ALA G4203 " (cutoff:3.500A) Processing helix chain 'G' and resid 4208 through 4225 removed outlier: 3.520A pdb=" N GLU G4212 " --> pdb=" O PRO G4208 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N SER G4213 " --> pdb=" O GLN G4209 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N PHE G4219 " --> pdb=" O ARG G4215 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ASP G4220 " --> pdb=" O GLN G4216 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N VAL G4221 " --> pdb=" O PHE G4217 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N VAL G4222 " --> pdb=" O ILE G4218 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N GLY G4225 " --> pdb=" O VAL G4221 " (cutoff:3.500A) Processing helix chain 'G' and resid 4227 through 4252 removed outlier: 4.416A pdb=" N MET G4231 " --> pdb=" O GLU G4227 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N PHE G4234 " --> pdb=" O LYS G4230 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N VAL G4235 " --> pdb=" O MET G4231 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N PHE G4243 " --> pdb=" O GLU G4239 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N GLN G4250 " --> pdb=" O GLN G4246 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N ILE G4251 " --> pdb=" O ILE G4247 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N SER G4252 " --> pdb=" O ALA G4248 " (cutoff:3.500A) Processing helix chain 'G' and resid 4542 through 4559 removed outlier: 3.681A pdb=" N VAL G4546 " --> pdb=" O GLY G4542 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N TYR G4554 " --> pdb=" O LYS G4550 " (cutoff:3.500A) removed outlier: 4.244A pdb=" N ASN G4558 " --> pdb=" O TYR G4554 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N PHE G4559 " --> pdb=" O LEU G4555 " (cutoff:3.500A) Processing helix chain 'G' and resid 4560 through 4580 removed outlier: 3.580A pdb=" N ALA G4566 " --> pdb=" O LEU G4562 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N PHE G4571 " --> pdb=" O LEU G4567 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N ALA G4572 " --> pdb=" O PHE G4568 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N LEU G4577 " --> pdb=" O ILE G4573 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N LEU G4578 " --> pdb=" O ASN G4574 " (cutoff:3.500A) removed outlier: 5.011A pdb=" N PHE G4579 " --> pdb=" O PHE G4575 " (cutoff:3.500A) removed outlier: 5.071A pdb=" N TYR G4580 " --> pdb=" O ILE G4576 " (cutoff:3.500A) Processing helix chain 'G' and resid 4640 through 4683 removed outlier: 4.506A pdb=" N TRP G4644 " --> pdb=" O GLU G4640 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N LEU G4648 " --> pdb=" O TRP G4644 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N LEU G4649 " --> pdb=" O CYS G4645 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ILE G4658 " --> pdb=" O ALA G4654 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N ILE G4659 " --> pdb=" O PHE G4655 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY G4660 " --> pdb=" O LEU G4656 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N VAL G4666 " --> pdb=" O ASN G4662 " (cutoff:3.500A) Proline residue: G4667 - end of helix removed outlier: 3.600A pdb=" N LYS G4672 " --> pdb=" O LEU G4668 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N ARG G4673 " --> pdb=" O VAL G4669 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N ALA G4678 " --> pdb=" O GLU G4674 " (cutoff:3.500A) Processing helix chain 'G' and resid 4696 through 4707 removed outlier: 3.830A pdb=" N GLN G4700 " --> pdb=" O ASP G4696 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N ARG G4703 " --> pdb=" O GLY G4699 " (cutoff:3.500A) removed outlier: 4.902A pdb=" N LEU G4704 " --> pdb=" O GLN G4700 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N VAL G4705 " --> pdb=" O TRP G4701 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LEU G4706 " --> pdb=" O ASP G4702 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N ASN G4707 " --> pdb=" O ARG G4703 " (cutoff:3.500A) Processing helix chain 'G' and resid 4719 through 4728 removed outlier: 3.534A pdb=" N LYS G4723 " --> pdb=" O PHE G4719 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LEU G4725 " --> pdb=" O LYS G4721 " (cutoff:3.500A) Processing helix chain 'G' and resid 4733 through 4742 removed outlier: 5.322A pdb=" N GLY G4742 " --> pdb=" O ALA G4738 " (cutoff:3.500A) Processing helix chain 'G' and resid 4745 through 4755 removed outlier: 5.299A pdb=" N THR G4751 " --> pdb=" O SER G4747 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ALA G4752 " --> pdb=" O LEU G4748 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N HIS G4753 " --> pdb=" O GLU G4749 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N ASN G4754 " --> pdb=" O ILE G4750 " (cutoff:3.500A) removed outlier: 4.284A pdb=" N GLU G4755 " --> pdb=" O THR G4751 " (cutoff:3.500A) Processing helix chain 'G' and resid 4772 through 4787 removed outlier: 5.666A pdb=" N ASN G4787 " --> pdb=" O ILE G4783 " (cutoff:3.500A) Processing helix chain 'G' and resid 4788 through 4805 removed outlier: 3.604A pdb=" N MET G4798 " --> pdb=" O TRP G4794 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N SER G4799 " --> pdb=" O TYR G4795 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N HIS G4803 " --> pdb=" O SER G4799 " (cutoff:3.500A) removed outlier: 4.557A pdb=" N TYR G4804 " --> pdb=" O LEU G4800 " (cutoff:3.500A) removed outlier: 5.500A pdb=" N ASN G4805 " --> pdb=" O LEU G4801 " (cutoff:3.500A) Processing helix chain 'G' and resid 4807 through 4821 removed outlier: 4.482A pdb=" N ALA G4811 " --> pdb=" O PHE G4807 " (cutoff:3.500A) removed outlier: 5.025A pdb=" N HIS G4812 " --> pdb=" O PHE G4808 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N LEU G4813 " --> pdb=" O PHE G4809 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LEU G4814 " --> pdb=" O ALA G4810 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N ASP G4815 " --> pdb=" O ALA G4811 " (cutoff:3.500A) removed outlier: 4.600A pdb=" N ILE G4816 " --> pdb=" O HIS G4812 " (cutoff:3.500A) removed outlier: 4.764A pdb=" N ALA G4817 " --> pdb=" O LEU G4813 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N MET G4818 " --> pdb=" O LEU G4814 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N VAL G4820 " --> pdb=" O ILE G4816 " (cutoff:3.500A) removed outlier: 5.588A pdb=" N LYS G4821 " --> pdb=" O ALA G4817 " (cutoff:3.500A) Processing helix chain 'G' and resid 4822 through 4834 removed outlier: 3.676A pdb=" N VAL G4830 " --> pdb=" O ILE G4826 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N ASN G4833 " --> pdb=" O SER G4829 " (cutoff:3.500A) Processing helix chain 'G' and resid 4835 through 4858 removed outlier: 4.108A pdb=" N MET G4839 " --> pdb=" O LYS G4835 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLY G4842 " --> pdb=" O VAL G4838 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N LEU G4843 " --> pdb=" O MET G4839 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N VAL G4848 " --> pdb=" O LEU G4844 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N VAL G4854 " --> pdb=" O LEU G4850 " (cutoff:3.500A) removed outlier: 4.574A pdb=" N ALA G4855 " --> pdb=" O TYR G4851 " (cutoff:3.500A) Processing helix chain 'G' and resid 4878 through 4889 removed outlier: 3.733A pdb=" N MET G4887 " --> pdb=" O TYR G4883 " (cutoff:3.500A) Processing helix chain 'G' and resid 4897 through 4902 removed outlier: 4.334A pdb=" N ILE G4901 " --> pdb=" O ILE G4897 " (cutoff:3.500A) removed outlier: 6.878A 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 4925 removed outlier: 3.577A pdb=" N VAL G4915 " --> pdb=" O LEU G4911 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ILE G4918 " --> pdb=" O VAL G4914 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ILE G4925 " --> pdb=" O PHE G4921 " (cutoff:3.500A) Processing helix chain 'G' and resid 4928 through 4953 removed outlier: 3.583A pdb=" N ILE G4932 " --> pdb=" O LEU G4928 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ILE G4936 " --> pdb=" O ILE G4932 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N VAL G4950 " --> pdb=" O GLN G4946 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N LYS G4951 " --> pdb=" O GLN G4947 " (cutoff:3.500A) Processing helix chain 'G' and resid 4964 through 4972 removed outlier: 4.118A pdb=" N PHE G4968 " --> pdb=" O GLY G4964 " (cutoff:3.500A) removed outlier: 4.547A 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 removed outlier: 3.930A pdb=" N LEU G4980 " --> pdb=" O GLU G4976 " (cutoff:3.500A) Processing helix chain 'G' and resid 4986 through 4999 removed outlier: 3.639A pdb=" N PHE G4990 " --> pdb=" O ALA G4986 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N LYS G4998 " --> pdb=" O TYR G4994 " (cutoff:3.500A) removed outlier: 5.799A pdb=" N ASP G4999 " --> pdb=" O LEU G4995 " (cutoff:3.500A) Processing helix chain 'G' and resid 5004 through 5017 removed outlier: 3.604A pdb=" N LYS G5012 " --> pdb=" O SER G5008 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N MET G5013 " --> pdb=" O TYR G5009 " (cutoff:3.500A) Processing helix chain 'G' and resid 5027 through 5033 removed outlier: 6.077A pdb=" N GLN G5031 " --> pdb=" O CYS G5027 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N TYR G5032 " --> pdb=" O PHE G5028 " (cutoff:3.500A) Processing helix chain 'G' and resid 4766 through 4771 removed outlier: 5.000A pdb=" N MET G4769 " --> pdb=" O THR G4766 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N ILE G4771 " --> pdb=" O LEU G4768 " (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 helix chain 'G' and resid 4685 through 4690 Processing helix chain 'I' and resid 61 through 66 removed outlier: 4.234A pdb=" N CYS I 65 " --> pdb=" O ASP I 61 " (cutoff:3.500A) removed outlier: 3.750A 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: 3.734A pdb=" N ALA I 83 " --> pdb=" O GLN I 79 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N ASN I 84 " --> pdb=" O GLU I 80 " (cutoff:3.500A) Processing helix chain 'I' and resid 249 through 256 removed outlier: 4.183A pdb=" N CYS I 253 " --> pdb=" O GLY I 249 " (cutoff:3.500A) removed outlier: 6.091A pdb=" N THR I 254 " --> pdb=" O GLY I 250 " (cutoff:3.500A) removed outlier: 4.732A pdb=" N HIS I 255 " --> pdb=" O ALA I 251 " (cutoff:3.500A) removed outlier: 5.103A 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: 6.378A pdb=" N THR I 312 " --> pdb=" O HIS I 308 " (cutoff:3.500A) removed outlier: 4.222A 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: 3.766A pdb=" N LEU I 369 " --> pdb=" O LYS I 365 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N VAL I 371 " --> pdb=" O LEU I 367 " (cutoff:3.500A) Processing helix chain 'I' and resid 395 through 422 removed outlier: 3.811A pdb=" N GLN I 399 " --> pdb=" O GLN I 395 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N ARG I 402 " --> pdb=" O SER I 398 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N MET I 403 " --> pdb=" O GLN I 399 " (cutoff:3.500A) removed outlier: 4.324A pdb=" N GLN I 413 " --> pdb=" O GLY I 409 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LYS I 416 " --> pdb=" O ASN I 412 " (cutoff:3.500A) removed outlier: 4.570A pdb=" N GLY I 417 " --> pdb=" O GLN I 413 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N PHE I 421 " --> pdb=" O GLY I 417 " (cutoff:3.500A) Processing helix chain 'I' and resid 437 through 453 removed outlier: 4.817A pdb=" N VAL I 441 " --> pdb=" O PRO I 437 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N GLY I 450 " --> pdb=" O GLN I 446 " (cutoff:3.500A) Processing helix chain 'I' and resid 460 through 482 removed outlier: 3.688A pdb=" N SER I 466 " --> pdb=" O GLU I 462 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N ARG I 474 " --> pdb=" O SER I 470 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N PHE I 478 " --> pdb=" O ARG I 474 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N GLN I 479 " --> pdb=" O GLN I 475 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N GLU I 480 " --> pdb=" O SER I 476 " (cutoff:3.500A) removed outlier: 4.807A pdb=" N GLU I 481 " --> pdb=" O LEU I 477 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N GLY I 482 " --> pdb=" O PHE I 478 " (cutoff:3.500A) Processing helix chain 'I' and resid 483 through 495 removed outlier: 4.365A pdb=" N VAL I 487 " --> pdb=" O MET I 483 " (cutoff:3.500A) Processing helix chain 'I' and resid 499 through 504 removed outlier: 6.154A pdb=" N PHE I 503 " --> pdb=" O THR I 499 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N ALA I 504 " --> pdb=" O ALA I 500 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 499 through 504' Processing helix chain 'I' and resid 508 through 531 removed outlier: 4.198A pdb=" N ALA I 512 " --> pdb=" O GLY I 508 " (cutoff:3.500A) removed outlier: 6.082A pdb=" N GLU I 513 " --> pdb=" O GLU I 509 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N SER I 514 " --> pdb=" O GLU I 510 " (cutoff:3.500A) removed outlier: 4.689A pdb=" N LYS I 516 " --> pdb=" O ALA I 512 " (cutoff:3.500A) removed outlier: 6.011A pdb=" N GLU I 517 " --> pdb=" O GLU I 513 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ILE I 518 " --> pdb=" O SER I 514 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N TYR I 523 " --> pdb=" O VAL I 519 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N LEU I 529 " --> pdb=" O LEU I 525 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N ILE I 530 " --> pdb=" O LEU I 526 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ARG I 531 " --> pdb=" O ALA I 527 " (cutoff:3.500A) Processing helix chain 'I' and resid 533 through 541 removed outlier: 4.372A pdb=" N CYS I 537 " --> pdb=" O ASN I 533 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N LEU I 539 " --> pdb=" O ALA I 535 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N PHE I 540 " --> pdb=" O ASN I 536 " (cutoff:3.500A) removed outlier: 4.828A pdb=" N SER I 541 " --> pdb=" O CYS I 537 " (cutoff:3.500A) Processing helix chain 'I' and resid 542 through 551 removed outlier: 4.665A pdb=" N TRP I 546 " --> pdb=" O THR I 542 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N VAL I 548 " --> pdb=" O LEU I 544 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N SER I 549 " --> pdb=" O ASP I 545 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N LYS I 550 " --> pdb=" O TRP I 546 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N LEU I 551 " --> pdb=" O VAL I 547 " (cutoff:3.500A) Processing helix chain 'I' and resid 555 through 571 removed outlier: 4.152A pdb=" N GLY I 559 " --> pdb=" O GLU I 555 " (cutoff:3.500A) removed outlier: 5.364A pdb=" N LEU I 561 " --> pdb=" O SER I 557 " (cutoff:3.500A) removed outlier: 4.503A pdb=" N GLU I 562 " --> pdb=" O SER I 558 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N ILE I 569 " --> pdb=" O TYR I 565 " (cutoff:3.500A) removed outlier: 4.537A pdb=" N GLU I 570 " --> pdb=" O CYS I 566 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N SER I 571 " --> pdb=" O VAL I 567 " (cutoff:3.500A) Processing helix chain 'I' and resid 572 through 578 removed outlier: 3.537A pdb=" N ILE I 577 " --> pdb=" O GLU I 573 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N ILE I 578 " --> pdb=" O VAL I 574 " (cutoff:3.500A) Processing helix chain 'I' and resid 579 through 593 removed outlier: 6.890A pdb=" N ILE I 583 " --> pdb=" O GLN I 579 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LYS I 584 " --> pdb=" O GLU I 580 " (cutoff:3.500A) Processing helix chain 'I' and resid 596 through 609 removed outlier: 4.287A pdb=" N LEU I 600 " --> pdb=" O ASN I 596 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N LEU I 603 " --> pdb=" O VAL I 599 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N CYS I 607 " --> pdb=" O LEU I 603 " (cutoff:3.500A) removed outlier: 4.377A pdb=" N VAL I 608 " --> pdb=" O CYS I 604 " (cutoff:3.500A) removed outlier: 5.155A pdb=" N CYS I 609 " --> pdb=" O SER I 605 " (cutoff:3.500A) Processing helix chain 'I' and resid 614 through 625 removed outlier: 4.039A pdb=" N GLN I 618 " --> pdb=" O VAL I 614 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N THR I 622 " --> pdb=" O GLN I 618 " (cutoff:3.500A) Processing helix chain 'I' and resid 865 through 890 removed outlier: 3.603A pdb=" N ILE I 870 " --> pdb=" O HIS I 866 " (cutoff:3.500A) removed outlier: 4.274A pdb=" N GLU I 872 " --> pdb=" O GLU I 868 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N LYS I 873 " --> pdb=" O ARG I 869 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ARG I 886 " --> pdb=" O TRP I 882 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLN I 889 " --> pdb=" O THR I 885 " (cutoff:3.500A) Processing helix chain 'I' and resid 914 through 936 removed outlier: 3.774A pdb=" N ASN I 919 " --> pdb=" O GLU I 915 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N TYR I 920 " --> pdb=" O PRO I 916 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ASN I 921 " --> pdb=" O GLU I 917 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N THR I 928 " --> pdb=" O MET I 924 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N ALA I 934 " --> pdb=" O LYS I 930 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N LEU I 935 " --> pdb=" O THR I 931 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N GLY I 936 " --> pdb=" O LEU I 932 " (cutoff:3.500A) Processing helix chain 'I' and resid 944 through 950 removed outlier: 4.598A pdb=" N ASP I 948 " --> pdb=" O GLU I 944 " (cutoff:3.500A) Processing helix chain 'I' and resid 956 through 961 removed outlier: 3.866A pdb=" N MET I 960 " --> pdb=" O PRO I 956 " (cutoff:3.500A) removed outlier: 5.234A 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 980 through 1001 removed outlier: 4.199A pdb=" N LEU I 984 " --> pdb=" O ALA I 980 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N ASP I 986 " --> pdb=" O THR I 982 " (cutoff:3.500A) Processing helix chain 'I' and resid 1028 through 1050 removed outlier: 3.699A pdb=" N LEU I1039 " --> pdb=" O ASN I1035 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N GLN I1041 " --> pdb=" O ASP I1037 " (cutoff:3.500A) removed outlier: 5.060A pdb=" N ALA I1042 " --> pdb=" O SER I1038 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N VAL I1043 " --> pdb=" O LEU I1039 " (cutoff:3.500A) removed outlier: 4.393A pdb=" N ARG I1044 " --> pdb=" O CYS I1040 " (cutoff:3.500A) removed outlier: 4.410A pdb=" N THR I1045 " --> pdb=" O GLN I1041 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N GLY I1048 " --> pdb=" O ARG I1044 " (cutoff:3.500A) Processing helix chain 'I' and resid 1207 through 1212 removed outlier: 3.501A pdb=" N LEU I1211 " --> pdb=" O ASP I1207 " (cutoff:3.500A) removed outlier: 5.610A pdb=" N ARG I1212 " --> pdb=" O VAL I1208 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 1207 through 1212' Processing helix chain 'I' and resid 1574 through 1580 removed outlier: 4.057A pdb=" N ALA I1578 " --> pdb=" O PRO I1574 " (cutoff:3.500A) removed outlier: 4.115A pdb=" N MET I1579 " --> pdb=" O LEU I1575 " (cutoff:3.500A) removed outlier: 3.627A 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: 5.035A pdb=" N GLU I1655 " --> pdb=" O LEU I1651 " (cutoff:3.500A) Processing helix chain 'I' and resid 1658 through 1675 removed outlier: 3.759A pdb=" N TYR I1670 " --> pdb=" O THR I1666 " (cutoff:3.500A) removed outlier: 4.883A pdb=" N ARG I1671 " --> pdb=" O LEU I1667 " (cutoff:3.500A) Processing helix chain 'I' and resid 1678 through 1690 removed outlier: 3.535A pdb=" N ALA I1684 " --> pdb=" O ARG I1680 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N CYS I1686 " --> pdb=" O ALA I1682 " (cutoff:3.500A) removed outlier: 4.698A pdb=" N SER I1687 " --> pdb=" O HIS I1683 " (cutoff:3.500A) removed outlier: 4.948A pdb=" N HIS I1688 " --> pdb=" O ALA I1684 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N VAL I1689 " --> pdb=" O LEU I1685 " (cutoff:3.500A) Processing helix chain 'I' and resid 1691 through 1701 removed outlier: 4.339A pdb=" N LEU I1695 " --> pdb=" O GLN I1691 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ALA I1697 " --> pdb=" O GLN I1693 " (cutoff:3.500A) removed outlier: 4.394A pdb=" N LEU I1698 " --> pdb=" O LEU I1694 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N GLU I1699 " --> pdb=" O LEU I1695 " (cutoff:3.500A) removed outlier: 5.357A pdb=" N ALA I1701 " --> pdb=" O ALA I1697 " (cutoff:3.500A) Processing helix chain 'I' and resid 1704 through 1724 removed outlier: 7.507A pdb=" N ARG I1708 " --> pdb=" O PRO I1704 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N ALA I1709 " --> pdb=" O GLY I1705 " (cutoff:3.500A) removed outlier: 4.469A pdb=" N GLY I1710 " --> pdb=" O PRO I1706 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N TYR I1711 " --> pdb=" O LEU I1707 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N TYR I1712 " --> pdb=" O ARG I1708 " (cutoff:3.500A) removed outlier: 4.782A pdb=" N ASP I1713 " --> pdb=" O ALA I1709 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N LEU I1714 " --> pdb=" O GLY I1710 " (cutoff:3.500A) removed outlier: 4.711A pdb=" N ILE I1716 " --> pdb=" O TYR I1712 " (cutoff:3.500A) removed outlier: 5.505A pdb=" N GLU I1721 " --> pdb=" O SER I1717 " (cutoff:3.500A) removed outlier: 6.533A pdb=" N SER I1722 " --> pdb=" O ILE I1718 " (cutoff:3.500A) removed outlier: 4.692A pdb=" N ALA I1723 " --> pdb=" O HIS I1719 " (cutoff:3.500A) Processing helix chain 'I' and resid 1725 through 1732 removed outlier: 3.917A pdb=" N MET I1730 " --> pdb=" O SER I1726 " (cutoff:3.500A) removed outlier: 4.390A pdb=" N SER I1732 " --> pdb=" O ARG I1728 " (cutoff:3.500A) Processing helix chain 'I' and resid 1739 through 1745 removed outlier: 4.053A pdb=" N ILE I1745 " --> pdb=" O GLU I1741 " (cutoff:3.500A) Processing helix chain 'I' and resid 1753 through 1759 removed outlier: 5.335A pdb=" N ALA I1757 " --> pdb=" O LYS I1753 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N ARG I1759 " --> pdb=" O GLY I1755 " (cutoff:3.500A) Processing helix chain 'I' and resid 1803 through 1825 removed outlier: 3.511A pdb=" N ARG I1813 " --> pdb=" O ASP I1809 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N MET I1814 " --> pdb=" O LYS I1810 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LEU I1815 " --> pdb=" O ALA I1811 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLU I1817 " --> pdb=" O ARG I1813 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLN I1824 " --> pdb=" O ARG I1820 " (cutoff:3.500A) removed outlier: 3.906A 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: 4.591A pdb=" N LYS I1843 " --> pdb=" O VAL I1839 " (cutoff:3.500A) Processing helix chain 'I' and resid 1855 through 1866 removed outlier: 3.558A pdb=" N LYS I1864 " --> pdb=" O LYS I1860 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N MET I1865 " --> pdb=" O GLN I1861 " (cutoff:3.500A) removed outlier: 5.220A pdb=" N ILE I1866 " --> pdb=" O ILE I1862 " (cutoff:3.500A) Processing helix chain 'I' and resid 1933 through 1982 removed outlier: 4.422A pdb=" N LEU I1937 " --> pdb=" O GLU I1933 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N TYR I1945 " --> pdb=" O ASN I1941 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N PHE I1946 " --> pdb=" O LEU I1942 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N GLU I1963 " --> pdb=" O ALA I1959 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ARG I1964 " --> pdb=" O ALA I1960 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N VAL I1966 " --> pdb=" O ALA I1962 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N LYS I1968 " --> pdb=" O ARG I1964 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N ALA I1978 " --> pdb=" O ARG I1974 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N LEU I1979 " --> pdb=" O SER I1975 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N LEU I1980 " --> pdb=" O ARG I1976 " (cutoff:3.500A) Processing helix chain 'I' and resid 1987 through 1999 removed outlier: 3.597A pdb=" N ARG I1994 " --> pdb=" O GLU I1990 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N THR I1995 " --> pdb=" O THR I1991 " (cutoff:3.500A) removed outlier: 4.400A pdb=" N ARG I1996 " --> pdb=" O ALA I1992 " (cutoff:3.500A) removed outlier: 4.747A pdb=" N GLU I1997 " --> pdb=" O ARG I1993 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N PHE I1998 " --> pdb=" O ARG I1994 " (cutoff:3.500A) Processing helix chain 'I' and resid 2001 through 2015 removed outlier: 3.591A pdb=" N ILE I2006 " --> pdb=" O PRO I2002 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N HIS I2011 " --> pdb=" O ASN I2007 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N PHE I2012 " --> pdb=" O MET I2008 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N LYS I2013 " --> pdb=" O LEU I2009 " (cutoff:3.500A) removed outlier: 3.957A 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: 4.212A pdb=" N GLN I2029 " --> pdb=" O GLU I2025 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ASP I2030 " --> pdb=" O ASP I2026 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N LEU I2031 " --> pdb=" O ILE I2027 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N GLY I2043 " --> pdb=" O LEU I2039 " (cutoff:3.500A) Processing helix chain 'I' and resid 2093 through 2109 removed outlier: 3.854A pdb=" N VAL I2103 " --> pdb=" O SER I2099 " (cutoff:3.500A) removed outlier: 4.421A pdb=" N ASP I2109 " --> pdb=" O TRP I2105 " (cutoff:3.500A) Processing helix chain 'I' and resid 2113 through 2130 removed outlier: 3.753A pdb=" N VAL I2117 " --> pdb=" O SER I2113 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N ARG I2126 " --> pdb=" O SER I2122 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N GLN I2127 " --> pdb=" O LEU I2123 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N TYR I2128 " --> pdb=" O LEU I2124 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N GLY I2130 " --> pdb=" O ARG I2126 " (cutoff:3.500A) Processing helix chain 'I' and resid 2131 through 2138 removed outlier: 3.569A pdb=" N ALA I2137 " --> pdb=" O GLU I2133 " (cutoff:3.500A) Processing helix chain 'I' and resid 2148 through 2169 removed outlier: 3.554A pdb=" N SER I2154 " --> pdb=" O GLU I2150 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N LEU I2155 " --> pdb=" O ASP I2151 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N CYS I2158 " --> pdb=" O SER I2154 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N GLY I2160 " --> pdb=" O LEU I2156 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLN I2161 " --> pdb=" O GLU I2157 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N ILE I2167 " --> pdb=" O ARG I2163 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N VAL I2168 " --> pdb=" O SER I2164 " (cutoff:3.500A) removed outlier: 5.465A pdb=" N GLN I2169 " --> pdb=" O LEU I2165 " (cutoff:3.500A) Processing helix chain 'I' and resid 2171 through 2189 removed outlier: 3.554A pdb=" N LEU I2177 " --> pdb=" O GLN I2173 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N ASN I2187 " --> pdb=" O GLY I2183 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N ASN I2188 " --> pdb=" O ASN I2184 " (cutoff:3.500A) removed outlier: 5.725A pdb=" N LYS I2189 " --> pdb=" O ILE I2185 " (cutoff:3.500A) Processing helix chain 'I' and resid 2190 through 2195 Proline residue: I2195 - end of helix Processing helix chain 'I' and resid 2196 through 2202 Processing helix chain 'I' and resid 2203 through 2216 removed outlier: 3.849A pdb=" N ASN I2213 " --> pdb=" O GLU I2209 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL I2214 " --> pdb=" O VAL I2210 " (cutoff:3.500A) Processing helix chain 'I' and resid 2225 through 2243 removed outlier: 3.801A pdb=" N VAL I2229 " --> pdb=" O PHE I2225 " (cutoff:3.500A) removed outlier: 6.094A pdb=" N THR I2230 " --> pdb=" O PRO I2226 " (cutoff:3.500A) removed outlier: 3.652A 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: 5.055A pdb=" N SER I2243 " --> pdb=" O PHE I2239 " (cutoff:3.500A) Processing helix chain 'I' and resid 2244 through 2255 removed outlier: 4.608A pdb=" N ARG I2248 " --> pdb=" O ARG I2244 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ASP I2252 " --> pdb=" O ARG I2248 " (cutoff:3.500A) removed outlier: 4.469A pdb=" N HIS I2253 " --> pdb=" O SER I2249 " (cutoff:3.500A) removed outlier: 5.254A pdb=" N SER I2255 " --> pdb=" O PHE I2251 " (cutoff:3.500A) Processing helix chain 'I' and resid 2256 through 2265 removed outlier: 3.659A pdb=" N GLY I2262 " --> pdb=" O LEU I2258 " (cutoff:3.500A) removed outlier: 4.883A pdb=" N ILE I2263 " --> pdb=" O GLU I2259 " (cutoff:3.500A) removed outlier: 4.450A pdb=" N GLY I2264 " --> pdb=" O ASN I2260 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N LEU I2265 " --> pdb=" O SER I2261 " (cutoff:3.500A) Processing helix chain 'I' and resid 2271 through 2282 removed outlier: 3.639A pdb=" N VAL I2280 " --> pdb=" O ALA I2276 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ILE I2281 " --> pdb=" O ALA I2277 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N ASP I2282 " --> pdb=" O ALA I2278 " (cutoff:3.500A) Processing helix chain 'I' and resid 2283 through 2290 removed outlier: 5.779A pdb=" N ALA I2287 " --> pdb=" O ASN I2283 " (cutoff:3.500A) removed outlier: 5.311A pdb=" N LEU I2288 " --> pdb=" O ASN I2284 " (cutoff:3.500A) removed outlier: 4.220A pdb=" N ALA I2289 " --> pdb=" O GLU I2285 " (cutoff:3.500A) Processing helix chain 'I' and resid 2291 through 2308 removed outlier: 5.921A pdb=" N LEU I2295 " --> pdb=" O GLN I2291 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N GLU I2296 " --> pdb=" O GLU I2292 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LYS I2297 " --> pdb=" O GLN I2293 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N VAL I2299 " --> pdb=" O LEU I2295 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N SER I2300 " --> pdb=" O GLU I2296 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N LEU I2307 " --> pdb=" O ALA I2303 " (cutoff:3.500A) Processing helix chain 'I' and resid 2310 through 2317 removed outlier: 3.897A pdb=" N ALA I2315 " --> pdb=" O PRO I2311 " (cutoff:3.500A) removed outlier: 4.848A pdb=" N LYS I2316 " --> pdb=" O MET I2312 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N GLY I2317 " --> pdb=" O LEU I2313 " (cutoff:3.500A) Processing helix chain 'I' and resid 2324 through 2340 removed outlier: 4.025A pdb=" N GLU I2329 " --> pdb=" O PRO I2325 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N LEU I2332 " --> pdb=" O GLY I2328 " (cutoff:3.500A) removed outlier: 5.076A pdb=" N ASP I2333 " --> pdb=" O GLU I2329 " (cutoff:3.500A) removed outlier: 5.503A pdb=" N PHE I2334 " --> pdb=" O ARG I2330 " (cutoff:3.500A) removed outlier: 6.217A pdb=" N LEU I2335 " --> pdb=" O TYR I2331 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ALA I2338 " --> pdb=" O PHE I2334 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N VAL I2339 " --> pdb=" O LEU I2335 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N PHE I2340 " --> pdb=" O ARG I2336 " (cutoff:3.500A) Processing helix chain 'I' and resid 2346 through 2361 removed outlier: 5.230A pdb=" N VAL I2352 " --> pdb=" O GLU I2348 " (cutoff:3.500A) removed outlier: 5.150A pdb=" N VAL I2353 " --> pdb=" O ASN I2349 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N LEU I2356 " --> pdb=" O VAL I2352 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N ARG I2359 " --> pdb=" O ARG I2355 " (cutoff:3.500A) removed outlier: 4.025A 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 Processing helix chain 'I' and resid 2375 through 2390 removed outlier: 3.522A pdb=" N ILE I2380 " --> pdb=" O LEU I2376 " (cutoff:3.500A) Proline residue: I2390 - end of helix Processing helix chain 'I' and resid 2417 through 2437 removed outlier: 4.223A pdb=" N ALA I2421 " --> pdb=" O HIS I2417 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N LEU I2433 " --> pdb=" O LEU I2429 " (cutoff:3.500A) Processing helix chain 'I' and resid 2440 through 2447 removed outlier: 3.968A pdb=" N ALA I2445 " --> pdb=" O HIS I2441 " (cutoff:3.500A) removed outlier: 4.521A pdb=" N GLY I2446 " --> pdb=" O LEU I2442 " (cutoff:3.500A) removed outlier: 4.350A pdb=" N LYS I2447 " --> pdb=" O ILE I2443 " (cutoff:3.500A) Processing helix chain 'I' and resid 2448 through 2462 removed outlier: 3.819A pdb=" N ARG I2452 " --> pdb=" O GLY I2448 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N ILE I2453 " --> pdb=" O GLU I2449 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ARG I2454 " --> pdb=" O ALA I2450 " (cutoff:3.500A) Proline residue: I2462 - end of helix Processing helix chain 'I' and resid 2463 through 2473 removed outlier: 6.299A pdb=" N VAL I2467 " --> pdb=" O LEU I2463 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ILE I2469 " --> pdb=" O ASP I2465 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N LEU I2472 " --> pdb=" O GLY I2468 " (cutoff:3.500A) Proline residue: I2473 - end of helix Processing helix chain 'I' and resid 2748 through 2774 removed outlier: 3.568A pdb=" N ASP I2752 " --> pdb=" O PRO I2748 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N SER I2753 " --> pdb=" O GLU I2749 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N PHE I2754 " --> pdb=" O LYS I2750 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N PHE I2768 " --> pdb=" O GLU I2764 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ASP I2769 " --> pdb=" O LYS I2765 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N LYS I2770 " --> pdb=" O TRP I2766 " (cutoff:3.500A) Processing helix chain 'I' and resid 2798 through 2810 removed outlier: 3.719A pdb=" N LYS I2802 " --> pdb=" O SER I2798 " (cutoff:3.500A) removed outlier: 4.667A pdb=" N GLU I2803 " --> pdb=" O GLU I2799 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N ILE I2804 " --> pdb=" O LYS I2800 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N TYR I2805 " --> pdb=" O ASP I2801 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N TRP I2807 " --> pdb=" O GLU I2803 " (cutoff:3.500A) Proline residue: I2808 - end of helix Processing helix chain 'I' and resid 2811 through 2820 removed outlier: 3.939A pdb=" N ALA I2815 " --> pdb=" O GLU I2811 " (cutoff:3.500A) Processing helix chain 'I' and resid 2868 through 2898 removed outlier: 4.460A pdb=" N MET I2874 " --> pdb=" O GLU I2870 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N ALA I2875 " --> pdb=" O LEU I2871 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N GLU I2880 " --> pdb=" O GLU I2876 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N TRP I2886 " --> pdb=" O TYR I2882 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N ALA I2896 " --> pdb=" O GLN I2892 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N LYS I2897 " --> pdb=" O GLU I2893 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N GLY I2898 " --> pdb=" O LEU I2894 " (cutoff:3.500A) Processing helix chain 'I' and resid 2912 through 2934 removed outlier: 3.727A pdb=" N LYS I2916 " --> pdb=" O THR I2912 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ALA I2917 " --> pdb=" O ALA I2913 " (cutoff:3.500A) removed outlier: 5.141A pdb=" N ARG I2920 " --> pdb=" O LYS I2916 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N GLU I2921 " --> pdb=" O ALA I2917 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N LEU I2926 " --> pdb=" O LYS I2922 " (cutoff:3.500A) removed outlier: 4.830A pdb=" N ASN I2933 " --> pdb=" O PHE I2929 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N GLY I2934 " --> pdb=" O LEU I2930 " (cutoff:3.500A) Processing helix chain 'I' and resid 3645 through 3657 removed outlier: 3.546A pdb=" N GLU I3655 " --> pdb=" O ASN I3651 " (cutoff:3.500A) Processing helix chain 'I' and resid 3667 through 3683 removed outlier: 4.442A pdb=" N ASP I3671 " --> pdb=" O HIS I3667 " (cutoff:3.500A) removed outlier: 4.710A pdb=" N ARG I3672 " --> pdb=" O SER I3668 " (cutoff:3.500A) removed outlier: 4.321A pdb=" N MET I3673 " --> pdb=" O PHE I3669 " (cutoff:3.500A) removed outlier: 4.365A pdb=" N ILE I3674 " --> pdb=" O GLU I3670 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N LEU I3677 " --> pdb=" O MET I3673 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N SER I3678 " --> pdb=" O ILE I3674 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ALA I3680 " --> pdb=" O ASP I3676 " (cutoff:3.500A) removed outlier: 5.226A pdb=" N GLY I3681 " --> pdb=" O LEU I3677 " (cutoff:3.500A) removed outlier: 4.593A pdb=" N GLU I3682 " --> pdb=" O SER I3678 " (cutoff:3.500A) removed outlier: 4.733A pdb=" N GLN I3683 " --> pdb=" O LYS I3679 " (cutoff:3.500A) Processing helix chain 'I' and resid 3696 through 3712 removed outlier: 3.516A pdb=" N VAL I3702 " --> pdb=" O LEU I3698 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N LEU I3710 " --> pdb=" O SER I3706 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N THR I3711 " --> pdb=" O ARG I3707 " (cutoff:3.500A) removed outlier: 5.791A pdb=" N GLU I3712 " --> pdb=" O THR I3708 " (cutoff:3.500A) Processing helix chain 'I' and resid 3719 through 3741 removed outlier: 3.527A pdb=" N ALA I3724 " --> pdb=" O TYR I3720 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N TYR I3725 " --> pdb=" O LEU I3721 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N CYS I3733 " --> pdb=" O MET I3729 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N HIS I3734 " --> pdb=" O ALA I3730 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N LEU I3735 " --> pdb=" O LYS I3731 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N GLU I3736 " --> pdb=" O SER I3732 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N GLU I3737 " --> pdb=" O CYS I3733 " (cutoff:3.500A) removed outlier: 5.118A pdb=" N GLY I3739 " --> pdb=" O LEU I3735 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N GLU I3740 " --> pdb=" O GLU I3736 " (cutoff:3.500A) Processing helix chain 'I' and resid 3752 through 3776 removed outlier: 3.656A pdb=" N TYR I3765 " --> pdb=" O GLN I3761 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N GLN I3766 " --> pdb=" O ARG I3762 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N GLN I3767 " --> pdb=" O LEU I3763 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N SER I3768 " --> pdb=" O LEU I3764 " (cutoff:3.500A) removed outlier: 5.213A pdb=" N THR I3772 " --> pdb=" O SER I3768 " (cutoff:3.500A) removed outlier: 8.684A pdb=" N ARG I3773 " --> pdb=" O ARG I3769 " (cutoff:3.500A) removed outlier: 5.036A pdb=" N GLY I3774 " --> pdb=" O LEU I3770 " (cutoff:3.500A) Processing helix chain 'I' and resid 3777 through 3787 removed outlier: 4.034A pdb=" N ILE I3783 " --> pdb=" O VAL I3779 " (cutoff:3.500A) removed outlier: 4.628A pdb=" N CYS I3786 " --> pdb=" O MET I3782 " (cutoff:3.500A) removed outlier: 5.407A pdb=" N LYS I3787 " --> pdb=" O ILE I3783 " (cutoff:3.500A) Processing helix chain 'I' and resid 3791 through 3806 removed outlier: 4.017A pdb=" N LYS I3799 " --> pdb=" O SER I3795 " (cutoff:3.500A) removed outlier: 4.110A pdb=" N LEU I3800 " --> pdb=" O SER I3796 " (cutoff:3.500A) Processing helix chain 'I' and resid 3809 through 3824 removed outlier: 3.715A pdb=" N LYS I3815 " --> pdb=" O GLU I3811 " (cutoff:3.500A) Processing helix chain 'I' and resid 3826 through 3839 removed outlier: 6.980A pdb=" N GLN I3830 " --> pdb=" O VAL I3826 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N SER I3831 " --> pdb=" O GLY I3827 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N CYS I3839 " --> pdb=" O LEU I3835 " (cutoff:3.500A) Processing helix chain 'I' and resid 3843 through 3857 removed outlier: 3.675A pdb=" N LYS I3852 " --> pdb=" O GLU I3848 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLY I3855 " --> pdb=" O ASN I3851 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N GLY I3857 " --> pdb=" O ALA I3853 " (cutoff:3.500A) Processing helix chain 'I' and resid 3864 through 3869 removed outlier: 4.921A pdb=" N ARG I3868 " --> pdb=" O THR I3864 " (cutoff:3.500A) removed outlier: 5.848A pdb=" N GLN I3869 " --> pdb=" O VAL I3865 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 3864 through 3869' Processing helix chain 'I' and resid 3880 through 3893 removed outlier: 4.136A pdb=" N CYS I3892 " --> pdb=" O LEU I3888 " (cutoff:3.500A) Processing helix chain 'I' and resid 3896 through 3905 removed outlier: 5.782A pdb=" N GLN I3900 " --> pdb=" O ASN I3896 " (cutoff:3.500A) removed outlier: 4.395A pdb=" N ASN I3901 " --> pdb=" O ASN I3897 " (cutoff:3.500A) Processing helix chain 'I' and resid 3914 through 3939 removed outlier: 3.740A pdb=" N CYS I3918 " --> pdb=" O ASN I3914 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N SER I3929 " --> pdb=" O ARG I3925 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N TYR I3934 " --> pdb=" O ILE I3930 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N TRP I3935 " --> pdb=" O SER I3931 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N TYR I3936 " --> pdb=" O ASP I3932 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N TYR I3937 " --> pdb=" O PHE I3933 " (cutoff:3.500A) removed outlier: 4.577A pdb=" N GLY I3939 " --> pdb=" O TRP I3935 " (cutoff:3.500A) Processing helix chain 'I' and resid 3944 through 3970 removed outlier: 3.558A pdb=" N PHE I3951 " --> pdb=" O GLY I3947 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N LYS I3953 " --> pdb=" O ARG I3949 " (cutoff:3.500A) removed outlier: 4.910A pdb=" N ALA I3954 " --> pdb=" O ASN I3950 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N LYS I3959 " --> pdb=" O MET I3955 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N GLN I3960 " --> pdb=" O SER I3956 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N ILE I3969 " --> pdb=" O LEU I3965 " (cutoff:3.500A) Processing helix chain 'I' and resid 3973 through 3984 removed outlier: 5.330A pdb=" N ARG I3984 " --> pdb=" O LEU I3980 " (cutoff:3.500A) Processing helix chain 'I' and resid 3985 through 4004 removed outlier: 3.885A pdb=" N VAL I3990 " --> pdb=" O TRP I3986 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N GLY I3991 " --> pdb=" O ASP I3987 " (cutoff:3.500A) removed outlier: 4.765A pdb=" N PHE I3992 " --> pdb=" O ALA I3988 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU I3993 " --> pdb=" O VAL I3989 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N HIS I3998 " --> pdb=" O HIS I3994 " (cutoff:3.500A) removed outlier: 4.437A pdb=" N MET I4000 " --> pdb=" O PHE I3996 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N MET I4001 " --> pdb=" O ALA I3997 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ALA I4004 " --> pdb=" O MET I4000 " (cutoff:3.500A) Processing helix chain 'I' and resid 4009 through 4032 removed outlier: 3.732A pdb=" N MET I4026 " --> pdb=" O ASP I4022 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N LEU I4031 " --> pdb=" O LEU I4027 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N GLU I4032 " --> pdb=" O LEU I4028 " (cutoff:3.500A) Processing helix chain 'I' and resid 4038 through 4052 removed outlier: 6.162A pdb=" N ARG I4042 " --> pdb=" O GLY I4038 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLN I4043 " --> pdb=" O MET I4039 " (cutoff:3.500A) Processing helix chain 'I' and resid 4053 through 4072 removed outlier: 3.806A pdb=" N LYS I4069 " --> pdb=" O PHE I4065 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ASP I4070 " --> pdb=" O LEU I4066 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N VAL I4072 " --> pdb=" O LEU I4068 " (cutoff:3.500A) Processing helix chain 'I' and resid 4074 through 4082 removed outlier: 4.939A pdb=" N TYR I4080 " --> pdb=" O ALA I4076 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N VAL I4081 " --> pdb=" O PHE I4077 " (cutoff:3.500A) removed outlier: 6.102A pdb=" N THR I4082 " --> pdb=" O GLN I4078 " (cutoff:3.500A) Processing helix chain 'I' and resid 4089 through 4101 removed outlier: 4.307A pdb=" N PHE I4093 " --> pdb=" O SER I4089 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N ASP I4098 " --> pdb=" O GLN I4094 " (cutoff:3.500A) removed outlier: 4.977A pdb=" N LYS I4101 " --> pdb=" O MET I4097 " (cutoff:3.500A) Processing helix chain 'I' and resid 4104 through 4116 removed outlier: 4.615A pdb=" N GLU I4116 " --> pdb=" O LEU I4112 " (cutoff:3.500A) Processing helix chain 'I' and resid 4124 through 4134 removed outlier: 3.736A pdb=" N ASN I4130 " --> pdb=" O GLU I4126 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N PHE I4132 " --> pdb=" O PHE I4128 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N GLU I4134 " --> pdb=" O ASN I4130 " (cutoff:3.500A) Processing helix chain 'I' and resid 4135 through 4154 removed outlier: 3.558A pdb=" N ILE I4139 " --> pdb=" O PRO I4135 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N PHE I4141 " --> pdb=" O ARG I4137 " (cutoff:3.500A) removed outlier: 4.377A pdb=" N ASN I4142 " --> pdb=" O ASP I4138 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N VAL I4143 " --> pdb=" O ILE I4139 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N ALA I4144 " --> pdb=" O GLY I4140 " (cutoff:3.500A) removed outlier: 4.131A pdb=" N LEU I4146 " --> pdb=" O ASN I4142 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N LEU I4147 " --> pdb=" O VAL I4143 " (cutoff:3.500A) Processing helix chain 'I' and resid 4157 through 4168 removed outlier: 3.634A pdb=" N PHE I4163 " --> pdb=" O ARG I4159 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N GLU I4168 " --> pdb=" O LEU I4164 " (cutoff:3.500A) Processing helix chain 'I' and resid 4169 through 4176 removed outlier: 3.564A pdb=" N TYR I4173 " --> pdb=" O SER I4169 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N PHE I4174 " --> pdb=" O ILE I4170 " (cutoff:3.500A) Proline residue: I4176 - end of helix Processing helix chain 'I' and resid 4198 through 4207 removed outlier: 3.523A pdb=" N ARG I4202 " --> pdb=" O SER I4198 " (cutoff:3.500A) removed outlier: 4.333A pdb=" N MET I4207 " --> pdb=" O ALA I4203 " (cutoff:3.500A) Processing helix chain 'I' and resid 4208 through 4225 removed outlier: 3.520A pdb=" N GLU I4212 " --> pdb=" O PRO I4208 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N SER I4213 " --> pdb=" O GLN I4209 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N PHE I4219 " --> pdb=" O ARG I4215 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ASP I4220 " --> pdb=" O GLN I4216 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N VAL I4221 " --> pdb=" O PHE I4217 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N VAL I4222 " --> pdb=" O ILE I4218 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N GLY I4225 " --> pdb=" O VAL I4221 " (cutoff:3.500A) Processing helix chain 'I' and resid 4227 through 4252 removed outlier: 4.415A pdb=" N MET I4231 " --> pdb=" O GLU I4227 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N PHE I4234 " --> pdb=" O LYS I4230 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N VAL I4235 " --> pdb=" O MET I4231 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N PHE I4243 " --> pdb=" O GLU I4239 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N GLN I4250 " --> pdb=" O GLN I4246 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ILE I4251 " --> pdb=" O ILE I4247 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N SER I4252 " --> pdb=" O ALA I4248 " (cutoff:3.500A) Processing helix chain 'I' and resid 4542 through 4559 removed outlier: 3.682A pdb=" N VAL I4546 " --> pdb=" O GLY I4542 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N TYR I4554 " --> pdb=" O LYS I4550 " (cutoff:3.500A) removed outlier: 4.244A pdb=" N ASN I4558 " --> pdb=" O TYR I4554 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N PHE I4559 " --> pdb=" O LEU I4555 " (cutoff:3.500A) Processing helix chain 'I' and resid 4560 through 4580 removed outlier: 3.580A pdb=" N ALA I4566 " --> pdb=" O LEU I4562 " (cutoff:3.500A) removed outlier: 4.229A 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: 3.859A pdb=" N LEU I4577 " --> pdb=" O ILE I4573 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N LEU I4578 " --> pdb=" O ASN I4574 " (cutoff:3.500A) removed outlier: 5.011A pdb=" N PHE I4579 " --> pdb=" O PHE I4575 " (cutoff:3.500A) removed outlier: 5.072A pdb=" N TYR I4580 " --> pdb=" O ILE I4576 " (cutoff:3.500A) Processing helix chain 'I' and resid 4640 through 4683 removed outlier: 4.506A pdb=" N TRP I4644 " --> pdb=" O GLU I4640 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N LEU I4648 " --> pdb=" O TRP I4644 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N LEU I4649 " --> pdb=" O CYS I4645 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ILE I4658 " --> pdb=" O ALA I4654 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N ILE I4659 " --> pdb=" O PHE I4655 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY I4660 " --> pdb=" O LEU I4656 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N VAL I4666 " --> pdb=" O ASN I4662 " (cutoff:3.500A) Proline residue: I4667 - end of helix removed outlier: 3.599A pdb=" N LYS I4672 " --> pdb=" O LEU I4668 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N ARG I4673 " --> pdb=" O VAL I4669 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ALA I4678 " --> pdb=" O GLU I4674 " (cutoff:3.500A) Processing helix chain 'I' and resid 4696 through 4707 removed outlier: 3.830A pdb=" N GLN I4700 " --> pdb=" O ASP I4696 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N ARG I4703 " --> pdb=" O GLY I4699 " (cutoff:3.500A) removed outlier: 4.901A pdb=" N LEU I4704 " --> pdb=" O GLN I4700 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N VAL I4705 " --> pdb=" O TRP I4701 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N LEU I4706 " --> pdb=" O ASP I4702 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N ASN I4707 " --> pdb=" O ARG I4703 " (cutoff:3.500A) Processing helix chain 'I' and resid 4719 through 4728 removed outlier: 3.534A pdb=" N LYS I4723 " --> pdb=" O PHE I4719 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LEU I4725 " --> pdb=" O LYS I4721 " (cutoff:3.500A) Processing helix chain 'I' and resid 4733 through 4742 removed outlier: 5.322A pdb=" N GLY I4742 " --> pdb=" O ALA I4738 " (cutoff:3.500A) Processing helix chain 'I' and resid 4745 through 4755 removed outlier: 5.299A pdb=" N THR I4751 " --> pdb=" O SER I4747 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ALA I4752 " --> pdb=" O LEU I4748 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N HIS I4753 " --> pdb=" O GLU I4749 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N ASN I4754 " --> pdb=" O ILE I4750 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N GLU I4755 " --> pdb=" O THR I4751 " (cutoff:3.500A) Processing helix chain 'I' and resid 4772 through 4787 removed outlier: 5.666A pdb=" N ASN I4787 " --> pdb=" O ILE I4783 " (cutoff:3.500A) Processing helix chain 'I' and resid 4788 through 4805 removed outlier: 3.604A pdb=" N MET I4798 " --> pdb=" O TRP I4794 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N SER I4799 " --> pdb=" O TYR I4795 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N HIS I4803 " --> pdb=" O SER I4799 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N TYR I4804 " --> pdb=" O LEU I4800 " (cutoff:3.500A) removed outlier: 5.500A pdb=" N ASN I4805 " --> pdb=" O LEU I4801 " (cutoff:3.500A) Processing helix chain 'I' and resid 4807 through 4821 removed outlier: 4.481A pdb=" N ALA I4811 " --> pdb=" O PHE I4807 " (cutoff:3.500A) removed outlier: 5.026A pdb=" N HIS I4812 " --> pdb=" O PHE I4808 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N LEU I4813 " --> pdb=" O PHE I4809 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LEU I4814 " --> pdb=" O ALA I4810 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N ASP I4815 " --> pdb=" O ALA I4811 " (cutoff:3.500A) removed outlier: 4.599A pdb=" N ILE I4816 " --> pdb=" O HIS I4812 " (cutoff:3.500A) removed outlier: 4.765A pdb=" N ALA I4817 " --> pdb=" O LEU I4813 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N MET I4818 " --> pdb=" O LEU I4814 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N VAL I4820 " --> pdb=" O ILE I4816 " (cutoff:3.500A) removed outlier: 5.587A pdb=" N LYS I4821 " --> pdb=" O ALA I4817 " (cutoff:3.500A) Processing helix chain 'I' and resid 4822 through 4834 removed outlier: 3.677A pdb=" N VAL I4830 " --> pdb=" O ILE I4826 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N ASN I4833 " --> pdb=" O SER I4829 " (cutoff:3.500A) Processing helix chain 'I' and resid 4835 through 4858 removed outlier: 4.107A pdb=" N MET I4839 " --> pdb=" O LYS I4835 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLY I4842 " --> pdb=" O VAL I4838 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N LEU I4843 " --> pdb=" O MET I4839 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N VAL I4848 " --> pdb=" O LEU I4844 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N VAL I4854 " --> pdb=" O LEU I4850 " (cutoff:3.500A) removed outlier: 4.575A pdb=" N ALA I4855 " --> pdb=" O TYR I4851 " (cutoff:3.500A) Processing helix chain 'I' and resid 4878 through 4889 removed outlier: 3.734A pdb=" N MET I4887 " --> pdb=" O TYR I4883 " (cutoff:3.500A) Processing helix chain 'I' and resid 4897 through 4902 removed outlier: 4.334A pdb=" N ILE I4901 " --> pdb=" O ILE I4897 " (cutoff:3.500A) removed outlier: 6.879A 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 4925 removed outlier: 3.577A pdb=" N VAL I4915 " --> pdb=" O LEU I4911 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ILE I4918 " --> pdb=" O VAL I4914 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ILE I4925 " --> pdb=" O PHE I4921 " (cutoff:3.500A) Processing helix chain 'I' and resid 4928 through 4953 removed outlier: 3.583A pdb=" N ILE I4932 " --> pdb=" O LEU I4928 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ILE I4936 " --> pdb=" O ILE I4932 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N VAL I4950 " --> pdb=" O GLN I4946 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N LYS I4951 " --> pdb=" O GLN I4947 " (cutoff:3.500A) Processing helix chain 'I' and resid 4964 through 4972 removed outlier: 4.118A pdb=" N PHE I4968 " --> pdb=" O GLY I4964 " (cutoff:3.500A) removed outlier: 4.546A 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 removed outlier: 3.929A pdb=" N LEU I4980 " --> pdb=" O GLU I4976 " (cutoff:3.500A) Processing helix chain 'I' and resid 4986 through 4999 removed outlier: 3.639A pdb=" N PHE I4990 " --> pdb=" O ALA I4986 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N LYS I4998 " --> pdb=" O TYR I4994 " (cutoff:3.500A) removed outlier: 5.799A pdb=" N ASP I4999 " --> pdb=" O LEU I4995 " (cutoff:3.500A) Processing helix chain 'I' and resid 5004 through 5017 removed outlier: 3.604A pdb=" N LYS I5012 " --> pdb=" O SER I5008 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N MET I5013 " --> pdb=" O TYR I5009 " (cutoff:3.500A) Processing helix chain 'I' and resid 5027 through 5033 removed outlier: 6.078A pdb=" N GLN I5031 " --> pdb=" O CYS I5027 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N TYR I5032 " --> pdb=" O PHE I5028 " (cutoff:3.500A) Processing helix chain 'I' and resid 4766 through 4771 removed outlier: 5.000A pdb=" N MET I4769 " --> pdb=" O THR I4766 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N ILE I4771 " --> pdb=" O LEU I4768 " (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 'I' and resid 4685 through 4690 Processing helix chain 'E' and resid 61 through 66 removed outlier: 4.233A pdb=" N CYS E 65 " --> pdb=" O ASP E 61 " (cutoff:3.500A) removed outlier: 3.750A 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: 3.733A pdb=" N ALA E 83 " --> pdb=" O GLN E 79 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N ASN E 84 " --> pdb=" O GLU E 80 " (cutoff:3.500A) Processing helix chain 'E' and resid 249 through 256 removed outlier: 4.183A pdb=" N CYS E 253 " --> pdb=" O GLY E 249 " (cutoff:3.500A) removed outlier: 6.090A pdb=" N THR E 254 " --> pdb=" O GLY E 250 " (cutoff:3.500A) removed outlier: 4.732A pdb=" N HIS E 255 " --> pdb=" O ALA E 251 " (cutoff:3.500A) removed outlier: 5.102A 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: 6.378A pdb=" N THR E 312 " --> pdb=" O HIS E 308 " (cutoff:3.500A) removed outlier: 4.221A 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: 3.767A pdb=" N LEU E 369 " --> pdb=" O LYS E 365 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N VAL E 371 " --> pdb=" O LEU E 367 " (cutoff:3.500A) Processing helix chain 'E' and resid 395 through 422 removed outlier: 3.811A pdb=" N GLN E 399 " --> pdb=" O GLN E 395 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N ARG E 402 " --> pdb=" O SER E 398 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N MET E 403 " --> pdb=" O GLN E 399 " (cutoff:3.500A) removed outlier: 4.324A pdb=" N GLN E 413 " --> pdb=" O GLY E 409 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LYS E 416 " --> pdb=" O ASN E 412 " (cutoff:3.500A) removed outlier: 4.570A pdb=" N GLY E 417 " --> pdb=" O GLN E 413 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N PHE E 421 " --> pdb=" O GLY E 417 " (cutoff:3.500A) Processing helix chain 'E' and resid 437 through 453 removed outlier: 4.817A pdb=" N VAL E 441 " --> pdb=" O PRO E 437 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N GLY E 450 " --> pdb=" O GLN E 446 " (cutoff:3.500A) Processing helix chain 'E' and resid 460 through 482 removed outlier: 3.689A pdb=" N SER E 466 " --> pdb=" O GLU E 462 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ARG E 474 " --> pdb=" O SER E 470 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N PHE E 478 " --> pdb=" O ARG E 474 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N GLN E 479 " --> pdb=" O GLN E 475 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N GLU E 480 " --> pdb=" O SER E 476 " (cutoff:3.500A) removed outlier: 4.807A pdb=" N GLU E 481 " --> pdb=" O LEU E 477 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N GLY E 482 " --> pdb=" O PHE E 478 " (cutoff:3.500A) Processing helix chain 'E' and resid 483 through 495 removed outlier: 4.364A pdb=" N VAL E 487 " --> pdb=" O MET E 483 " (cutoff:3.500A) Processing helix chain 'E' and resid 499 through 504 removed outlier: 6.154A pdb=" N PHE E 503 " --> pdb=" O THR E 499 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N ALA E 504 " --> pdb=" O ALA E 500 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 499 through 504' Processing helix chain 'E' and resid 508 through 531 removed outlier: 4.197A pdb=" N ALA E 512 " --> pdb=" O GLY E 508 " (cutoff:3.500A) removed outlier: 6.082A pdb=" N GLU E 513 " --> pdb=" O GLU E 509 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N SER E 514 " --> pdb=" O GLU E 510 " (cutoff:3.500A) removed outlier: 4.689A pdb=" N LYS E 516 " --> pdb=" O ALA E 512 " (cutoff:3.500A) removed outlier: 6.011A pdb=" N GLU E 517 " --> pdb=" O GLU E 513 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ILE E 518 " --> pdb=" O SER E 514 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N TYR E 523 " --> pdb=" O VAL E 519 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N LEU E 529 " --> pdb=" O LEU E 525 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N ILE E 530 " --> pdb=" O LEU E 526 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ARG E 531 " --> pdb=" O ALA E 527 " (cutoff:3.500A) Processing helix chain 'E' and resid 533 through 541 removed outlier: 4.373A pdb=" N CYS E 537 " --> pdb=" O ASN E 533 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N LEU E 539 " --> pdb=" O ALA E 535 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N PHE E 540 " --> pdb=" O ASN E 536 " (cutoff:3.500A) removed outlier: 4.829A pdb=" N SER E 541 " --> pdb=" O CYS E 537 " (cutoff:3.500A) Processing helix chain 'E' and resid 542 through 551 removed outlier: 4.666A pdb=" N TRP E 546 " --> pdb=" O THR E 542 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N VAL E 548 " --> pdb=" O LEU E 544 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N SER E 549 " --> pdb=" O ASP E 545 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N LYS E 550 " --> pdb=" O TRP E 546 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N LEU E 551 " --> pdb=" O VAL E 547 " (cutoff:3.500A) Processing helix chain 'E' and resid 555 through 571 removed outlier: 4.153A pdb=" N GLY E 559 " --> pdb=" O GLU E 555 " (cutoff:3.500A) removed outlier: 5.364A pdb=" N LEU E 561 " --> pdb=" O SER E 557 " (cutoff:3.500A) removed outlier: 4.502A pdb=" N GLU E 562 " --> pdb=" O SER E 558 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N ILE E 569 " --> pdb=" O TYR E 565 " (cutoff:3.500A) removed outlier: 4.537A pdb=" N GLU E 570 " --> pdb=" O CYS E 566 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N SER E 571 " --> pdb=" O VAL E 567 " (cutoff:3.500A) Processing helix chain 'E' and resid 572 through 578 removed outlier: 3.538A pdb=" N ILE E 577 " --> pdb=" O GLU E 573 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N ILE E 578 " --> pdb=" O VAL E 574 " (cutoff:3.500A) Processing helix chain 'E' and resid 579 through 593 removed outlier: 6.890A pdb=" N ILE E 583 " --> pdb=" O GLN E 579 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LYS E 584 " --> pdb=" O GLU E 580 " (cutoff:3.500A) Processing helix chain 'E' and resid 596 through 609 removed outlier: 4.286A pdb=" N LEU E 600 " --> pdb=" O ASN E 596 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU E 603 " --> pdb=" O VAL E 599 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N CYS E 607 " --> pdb=" O LEU E 603 " (cutoff:3.500A) removed outlier: 4.376A pdb=" N VAL E 608 " --> pdb=" O CYS E 604 " (cutoff:3.500A) removed outlier: 5.154A pdb=" N CYS E 609 " --> pdb=" O SER E 605 " (cutoff:3.500A) Processing helix chain 'E' and resid 614 through 625 removed outlier: 4.039A pdb=" N GLN E 618 " --> pdb=" O VAL E 614 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N THR E 622 " --> pdb=" O GLN E 618 " (cutoff:3.500A) Processing helix chain 'E' and resid 865 through 890 removed outlier: 3.602A pdb=" N ILE E 870 " --> pdb=" O HIS E 866 " (cutoff:3.500A) removed outlier: 4.273A pdb=" N GLU E 872 " --> pdb=" O GLU E 868 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N LYS E 873 " --> pdb=" O ARG E 869 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ARG E 886 " --> pdb=" O TRP E 882 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLN E 889 " --> pdb=" O THR E 885 " (cutoff:3.500A) Processing helix chain 'E' and resid 914 through 936 removed outlier: 3.774A pdb=" N ASN E 919 " --> pdb=" O GLU E 915 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N TYR E 920 " --> pdb=" O PRO E 916 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ASN E 921 " --> pdb=" O GLU E 917 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N THR E 928 " --> pdb=" O MET E 924 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N ALA E 934 " --> pdb=" O LYS E 930 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N LEU E 935 " --> pdb=" O THR E 931 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N GLY E 936 " --> pdb=" O LEU E 932 " (cutoff:3.500A) Processing helix chain 'E' and resid 944 through 950 removed outlier: 4.598A pdb=" N ASP E 948 " --> pdb=" O GLU E 944 " (cutoff:3.500A) Processing helix chain 'E' and resid 956 through 961 removed outlier: 3.866A pdb=" N MET E 960 " --> pdb=" O PRO E 956 " (cutoff:3.500A) removed outlier: 5.233A 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 980 through 1001 removed outlier: 4.199A pdb=" N LEU E 984 " --> pdb=" O ALA E 980 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N ASP E 986 " --> pdb=" O THR E 982 " (cutoff:3.500A) Processing helix chain 'E' and resid 1028 through 1050 removed outlier: 3.699A pdb=" N LEU E1039 " --> pdb=" O ASN E1035 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N GLN E1041 " --> pdb=" O ASP E1037 " (cutoff:3.500A) removed outlier: 5.060A pdb=" N ALA E1042 " --> pdb=" O SER E1038 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N VAL E1043 " --> pdb=" O LEU E1039 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N ARG E1044 " --> pdb=" O CYS E1040 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N THR E1045 " --> pdb=" O GLN E1041 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N GLY E1048 " --> pdb=" O ARG E1044 " (cutoff:3.500A) Processing helix chain 'E' and resid 1207 through 1212 removed outlier: 3.501A pdb=" N LEU E1211 " --> pdb=" O ASP E1207 " (cutoff:3.500A) removed outlier: 5.610A pdb=" N ARG E1212 " --> pdb=" O VAL E1208 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 1207 through 1212' Processing helix chain 'E' and resid 1574 through 1580 removed outlier: 4.057A pdb=" N ALA E1578 " --> pdb=" O PRO E1574 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N MET E1579 " --> pdb=" O LEU E1575 " (cutoff:3.500A) removed outlier: 3.627A 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: 5.035A pdb=" N GLU E1655 " --> pdb=" O LEU E1651 " (cutoff:3.500A) Processing helix chain 'E' and resid 1658 through 1675 removed outlier: 3.760A pdb=" N TYR E1670 " --> pdb=" O THR E1666 " (cutoff:3.500A) removed outlier: 4.883A pdb=" N ARG E1671 " --> pdb=" O LEU E1667 " (cutoff:3.500A) Processing helix chain 'E' and resid 1678 through 1690 removed outlier: 3.536A pdb=" N ALA E1684 " --> pdb=" O ARG E1680 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N CYS E1686 " --> pdb=" O ALA E1682 " (cutoff:3.500A) removed outlier: 4.698A pdb=" N SER E1687 " --> pdb=" O HIS E1683 " (cutoff:3.500A) removed outlier: 4.949A pdb=" N HIS E1688 " --> pdb=" O ALA E1684 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N VAL E1689 " --> pdb=" O LEU E1685 " (cutoff:3.500A) Processing helix chain 'E' and resid 1691 through 1701 removed outlier: 4.339A pdb=" N LEU E1695 " --> pdb=" O GLN E1691 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ALA E1697 " --> pdb=" O GLN E1693 " (cutoff:3.500A) removed outlier: 4.394A pdb=" N LEU E1698 " --> pdb=" O LEU E1694 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N GLU E1699 " --> pdb=" O LEU E1695 " (cutoff:3.500A) removed outlier: 5.356A pdb=" N ALA E1701 " --> pdb=" O ALA E1697 " (cutoff:3.500A) Processing helix chain 'E' and resid 1704 through 1724 removed outlier: 7.507A pdb=" N ARG E1708 " --> pdb=" O PRO E1704 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N ALA E1709 " --> pdb=" O GLY E1705 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N GLY E1710 " --> pdb=" O PRO E1706 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N TYR E1711 " --> pdb=" O LEU E1707 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N TYR E1712 " --> pdb=" O ARG E1708 " (cutoff:3.500A) removed outlier: 4.782A pdb=" N ASP E1713 " --> pdb=" O ALA E1709 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N LEU E1714 " --> pdb=" O GLY E1710 " (cutoff:3.500A) removed outlier: 4.712A pdb=" N ILE E1716 " --> pdb=" O TYR E1712 " (cutoff:3.500A) removed outlier: 5.505A pdb=" N GLU E1721 " --> pdb=" O SER E1717 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N SER E1722 " --> pdb=" O ILE E1718 " (cutoff:3.500A) removed outlier: 4.691A pdb=" N ALA E1723 " --> pdb=" O HIS E1719 " (cutoff:3.500A) Processing helix chain 'E' and resid 1725 through 1732 removed outlier: 3.918A pdb=" N MET E1730 " --> pdb=" O SER E1726 " (cutoff:3.500A) removed outlier: 4.390A pdb=" N SER E1732 " --> pdb=" O ARG E1728 " (cutoff:3.500A) Processing helix chain 'E' and resid 1739 through 1745 removed outlier: 4.054A pdb=" N ILE E1745 " --> pdb=" O GLU E1741 " (cutoff:3.500A) Processing helix chain 'E' and resid 1753 through 1759 removed outlier: 5.335A pdb=" N ALA E1757 " --> pdb=" O LYS E1753 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N ARG E1759 " --> pdb=" O GLY E1755 " (cutoff:3.500A) Processing helix chain 'E' and resid 1803 through 1825 removed outlier: 3.510A pdb=" N ARG E1813 " --> pdb=" O ASP E1809 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N MET E1814 " --> pdb=" O LYS E1810 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N LEU E1815 " --> pdb=" O ALA E1811 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N GLU E1817 " --> pdb=" O ARG E1813 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLN E1824 " --> pdb=" O ARG E1820 " (cutoff:3.500A) removed outlier: 3.907A 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: 4.591A pdb=" N LYS E1843 " --> pdb=" O VAL E1839 " (cutoff:3.500A) Processing helix chain 'E' and resid 1855 through 1866 removed outlier: 3.558A pdb=" N LYS E1864 " --> pdb=" O LYS E1860 " (cutoff:3.500A) removed outlier: 4.312A pdb=" N MET E1865 " --> pdb=" O GLN E1861 " (cutoff:3.500A) removed outlier: 5.219A pdb=" N ILE E1866 " --> pdb=" O ILE E1862 " (cutoff:3.500A) Processing helix chain 'E' and resid 1933 through 1982 removed outlier: 4.423A pdb=" N LEU E1937 " --> pdb=" O GLU E1933 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N TYR E1945 " --> pdb=" O ASN E1941 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N PHE E1946 " --> pdb=" O LEU E1942 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N GLU E1963 " --> pdb=" O ALA E1959 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ARG E1964 " --> pdb=" O ALA E1960 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N VAL E1966 " --> pdb=" O ALA E1962 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N LYS E1968 " --> pdb=" O ARG E1964 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ALA E1978 " --> pdb=" O ARG E1974 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N LEU E1979 " --> pdb=" O SER E1975 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU E1980 " --> pdb=" O ARG E1976 " (cutoff:3.500A) Processing helix chain 'E' and resid 1987 through 1999 removed outlier: 3.597A pdb=" N ARG E1994 " --> pdb=" O GLU E1990 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N THR E1995 " --> pdb=" O THR E1991 " (cutoff:3.500A) removed outlier: 4.399A pdb=" N ARG E1996 " --> pdb=" O ALA E1992 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N GLU E1997 " --> pdb=" O ARG E1993 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N PHE E1998 " --> pdb=" O ARG E1994 " (cutoff:3.500A) Processing helix chain 'E' and resid 2001 through 2015 removed outlier: 3.591A pdb=" N ILE E2006 " --> pdb=" O PRO E2002 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N HIS E2011 " --> pdb=" O ASN E2007 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N PHE E2012 " --> pdb=" O MET E2008 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N LYS E2013 " --> pdb=" O LEU E2009 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N GLU E2015 " --> pdb=" O HIS E2011 " (cutoff:3.500A) Processing helix chain 'E' and resid 2024 through 2043 removed outlier: 3.975A pdb=" N ARG E2028 " --> pdb=" O PRO E2024 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N GLN E2029 " --> pdb=" O GLU E2025 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ASP E2030 " --> pdb=" O ASP E2026 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N LEU E2031 " --> pdb=" O ILE E2027 " (cutoff:3.500A) removed outlier: 4.172A pdb=" N GLY E2043 " --> pdb=" O LEU E2039 " (cutoff:3.500A) Processing helix chain 'E' and resid 2093 through 2109 removed outlier: 3.854A pdb=" N VAL E2103 " --> pdb=" O SER E2099 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N ASP E2109 " --> pdb=" O TRP E2105 " (cutoff:3.500A) Processing helix chain 'E' and resid 2113 through 2130 removed outlier: 3.754A pdb=" N VAL E2117 " --> pdb=" O SER E2113 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N ARG E2126 " --> pdb=" O SER E2122 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N GLN E2127 " --> pdb=" O LEU E2123 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N TYR E2128 " --> pdb=" O LEU E2124 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N GLY E2130 " --> pdb=" O ARG E2126 " (cutoff:3.500A) Processing helix chain 'E' and resid 2131 through 2138 removed outlier: 3.569A pdb=" N ALA E2137 " --> pdb=" O GLU E2133 " (cutoff:3.500A) Processing helix chain 'E' and resid 2148 through 2169 removed outlier: 3.554A pdb=" N SER E2154 " --> pdb=" O GLU E2150 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N LEU E2155 " --> pdb=" O ASP E2151 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N CYS E2158 " --> pdb=" O SER E2154 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N GLY E2160 " --> pdb=" O LEU E2156 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLN E2161 " --> pdb=" O GLU E2157 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N ILE E2167 " --> pdb=" O ARG E2163 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N VAL E2168 " --> pdb=" O SER E2164 " (cutoff:3.500A) removed outlier: 5.466A pdb=" N GLN E2169 " --> pdb=" O LEU E2165 " (cutoff:3.500A) Processing helix chain 'E' and resid 2171 through 2189 removed outlier: 3.555A pdb=" N LEU E2177 " --> pdb=" O GLN E2173 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N ASN E2187 " --> pdb=" O GLY E2183 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N ASN E2188 " --> pdb=" O ASN E2184 " (cutoff:3.500A) removed outlier: 5.725A 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 Processing helix chain 'E' and resid 2203 through 2216 removed outlier: 3.850A pdb=" N ASN E2213 " --> pdb=" O GLU E2209 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL E2214 " --> pdb=" O VAL E2210 " (cutoff:3.500A) Processing helix chain 'E' and resid 2225 through 2243 removed outlier: 3.800A pdb=" N VAL E2229 " --> pdb=" O PHE E2225 " (cutoff:3.500A) removed outlier: 6.095A pdb=" N THR E2230 " --> pdb=" O PRO E2226 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N SER E2231 " --> pdb=" O LYS E2227 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N TYR E2238 " --> pdb=" O ARG E2234 " (cutoff:3.500A) removed outlier: 5.055A pdb=" N SER E2243 " --> pdb=" O PHE E2239 " (cutoff:3.500A) Processing helix chain 'E' and resid 2244 through 2255 removed outlier: 4.609A pdb=" N ARG E2248 " --> pdb=" O ARG E2244 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ASP E2252 " --> pdb=" O ARG E2248 " (cutoff:3.500A) removed outlier: 4.468A pdb=" N HIS E2253 " --> pdb=" O SER E2249 " (cutoff:3.500A) removed outlier: 5.255A pdb=" N SER E2255 " --> pdb=" O PHE E2251 " (cutoff:3.500A) Processing helix chain 'E' and resid 2256 through 2265 removed outlier: 3.659A pdb=" N GLY E2262 " --> pdb=" O LEU E2258 " (cutoff:3.500A) removed outlier: 4.883A pdb=" N ILE E2263 " --> pdb=" O GLU E2259 " (cutoff:3.500A) removed outlier: 4.450A pdb=" N GLY E2264 " --> pdb=" O ASN E2260 " (cutoff:3.500A) removed outlier: 4.628A pdb=" N LEU E2265 " --> pdb=" O SER E2261 " (cutoff:3.500A) Processing helix chain 'E' and resid 2271 through 2282 removed outlier: 3.639A pdb=" N VAL E2280 " --> pdb=" O ALA E2276 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ILE E2281 " --> pdb=" O ALA E2277 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N ASP E2282 " --> pdb=" O ALA E2278 " (cutoff:3.500A) Processing helix chain 'E' and resid 2283 through 2290 removed outlier: 5.779A pdb=" N ALA E2287 " --> pdb=" O ASN E2283 " (cutoff:3.500A) removed outlier: 5.310A pdb=" N LEU E2288 " --> pdb=" O ASN E2284 " (cutoff:3.500A) removed outlier: 4.220A pdb=" N ALA E2289 " --> pdb=" O GLU E2285 " (cutoff:3.500A) Processing helix chain 'E' and resid 2291 through 2308 removed outlier: 5.922A pdb=" N LEU E2295 " --> pdb=" O GLN E2291 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N GLU E2296 " --> pdb=" O GLU E2292 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LYS E2297 " --> pdb=" O GLN E2293 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N VAL E2299 " --> pdb=" O LEU E2295 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N SER E2300 " --> pdb=" O GLU E2296 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N LEU E2307 " --> pdb=" O ALA E2303 " (cutoff:3.500A) Processing helix chain 'E' and resid 2310 through 2317 removed outlier: 3.897A pdb=" N ALA E2315 " --> pdb=" O PRO E2311 " (cutoff:3.500A) removed outlier: 4.849A pdb=" N LYS E2316 " --> pdb=" O MET E2312 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N GLY E2317 " --> pdb=" O LEU E2313 " (cutoff:3.500A) Processing helix chain 'E' and resid 2324 through 2340 removed outlier: 4.025A pdb=" N GLU E2329 " --> pdb=" O PRO E2325 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N LEU E2332 " --> pdb=" O GLY E2328 " (cutoff:3.500A) removed outlier: 5.076A pdb=" N ASP E2333 " --> pdb=" O GLU E2329 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N PHE E2334 " --> pdb=" O ARG E2330 " (cutoff:3.500A) removed outlier: 6.218A pdb=" N LEU E2335 " --> pdb=" O TYR E2331 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N ALA E2338 " --> pdb=" O PHE E2334 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N VAL E2339 " --> pdb=" O LEU E2335 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N PHE E2340 " --> pdb=" O ARG E2336 " (cutoff:3.500A) Processing helix chain 'E' and resid 2346 through 2361 removed outlier: 5.230A pdb=" N VAL E2352 " --> pdb=" O GLU E2348 " (cutoff:3.500A) removed outlier: 5.150A pdb=" N VAL E2353 " --> pdb=" O ASN E2349 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N LEU E2356 " --> pdb=" O VAL E2352 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N ARG E2359 " --> pdb=" O ARG E2355 " (cutoff:3.500A) removed outlier: 4.025A 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 Processing helix chain 'E' and resid 2375 through 2390 removed outlier: 3.523A pdb=" N ILE E2380 " --> pdb=" O LEU E2376 " (cutoff:3.500A) Proline residue: E2390 - end of helix Processing helix chain 'E' and resid 2417 through 2437 removed outlier: 4.222A pdb=" N ALA E2421 " --> pdb=" O HIS E2417 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N LEU E2433 " --> pdb=" O LEU E2429 " (cutoff:3.500A) Processing helix chain 'E' and resid 2440 through 2447 removed outlier: 3.968A pdb=" N ALA E2445 " --> pdb=" O HIS E2441 " (cutoff:3.500A) removed outlier: 4.521A pdb=" N GLY E2446 " --> pdb=" O LEU E2442 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LYS E2447 " --> pdb=" O ILE E2443 " (cutoff:3.500A) Processing helix chain 'E' and resid 2448 through 2462 removed outlier: 3.818A pdb=" N ARG E2452 " --> pdb=" O GLY E2448 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N ILE E2453 " --> pdb=" O GLU E2449 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ARG E2454 " --> pdb=" O ALA E2450 " (cutoff:3.500A) Proline residue: E2462 - end of helix Processing helix chain 'E' and resid 2463 through 2473 removed outlier: 6.300A pdb=" N VAL E2467 " --> pdb=" O LEU E2463 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ILE E2469 " --> pdb=" O ASP E2465 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N LEU E2472 " --> pdb=" O GLY E2468 " (cutoff:3.500A) Proline residue: E2473 - end of helix Processing helix chain 'E' and resid 2748 through 2774 removed outlier: 3.569A pdb=" N ASP E2752 " --> pdb=" O PRO E2748 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N SER E2753 " --> pdb=" O GLU E2749 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N PHE E2754 " --> pdb=" O LYS E2750 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N PHE E2768 " --> pdb=" O GLU E2764 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ASP E2769 " --> pdb=" O LYS E2765 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N LYS E2770 " --> pdb=" O TRP E2766 " (cutoff:3.500A) Processing helix chain 'E' and resid 2798 through 2810 removed outlier: 3.721A pdb=" N LYS E2802 " --> pdb=" O SER E2798 " (cutoff:3.500A) removed outlier: 4.667A pdb=" N GLU E2803 " --> pdb=" O GLU E2799 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N ILE E2804 " --> pdb=" O LYS E2800 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N TYR E2805 " --> pdb=" O ASP E2801 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N TRP E2807 " --> pdb=" O GLU E2803 " (cutoff:3.500A) Proline residue: E2808 - end of helix Processing helix chain 'E' and resid 2811 through 2820 removed outlier: 3.940A pdb=" N ALA E2815 " --> pdb=" O GLU E2811 " (cutoff:3.500A) Processing helix chain 'E' and resid 2868 through 2898 removed outlier: 4.460A pdb=" N MET E2874 " --> pdb=" O GLU E2870 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N ALA E2875 " --> pdb=" O LEU E2871 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N GLU E2880 " --> pdb=" O GLU E2876 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N TRP E2886 " --> pdb=" O TYR E2882 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N ALA E2896 " --> pdb=" O GLN E2892 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N LYS E2897 " --> pdb=" O GLU E2893 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N GLY E2898 " --> pdb=" O LEU E2894 " (cutoff:3.500A) Processing helix chain 'E' and resid 2912 through 2934 removed outlier: 3.727A pdb=" N LYS E2916 " --> pdb=" O THR E2912 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ALA E2917 " --> pdb=" O ALA E2913 " (cutoff:3.500A) removed outlier: 5.143A pdb=" N ARG E2920 " --> pdb=" O LYS E2916 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N GLU E2921 " --> pdb=" O ALA E2917 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N LEU E2926 " --> pdb=" O LYS E2922 " (cutoff:3.500A) removed outlier: 4.830A pdb=" N ASN E2933 " --> pdb=" O PHE E2929 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N GLY E2934 " --> pdb=" O LEU E2930 " (cutoff:3.500A) Processing helix chain 'E' and resid 3645 through 3657 removed outlier: 3.546A pdb=" N GLU E3655 " --> pdb=" O ASN E3651 " (cutoff:3.500A) Processing helix chain 'E' and resid 3667 through 3683 removed outlier: 4.440A pdb=" N ASP E3671 " --> pdb=" O HIS E3667 " (cutoff:3.500A) removed outlier: 4.711A pdb=" N ARG E3672 " --> pdb=" O SER E3668 " (cutoff:3.500A) removed outlier: 4.320A pdb=" N MET E3673 " --> pdb=" O PHE E3669 " (cutoff:3.500A) removed outlier: 4.365A pdb=" N ILE E3674 " --> pdb=" O GLU E3670 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N LEU E3677 " --> pdb=" O MET E3673 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N SER E3678 " --> pdb=" O ILE E3674 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ALA E3680 " --> pdb=" O ASP E3676 " (cutoff:3.500A) removed outlier: 5.227A pdb=" N GLY E3681 " --> pdb=" O LEU E3677 " (cutoff:3.500A) removed outlier: 4.592A pdb=" N GLU E3682 " --> pdb=" O SER E3678 " (cutoff:3.500A) removed outlier: 4.733A pdb=" N GLN E3683 " --> pdb=" O LYS E3679 " (cutoff:3.500A) Processing helix chain 'E' and resid 3696 through 3712 removed outlier: 3.516A pdb=" N VAL E3702 " --> pdb=" O LEU E3698 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N LEU E3710 " --> pdb=" O SER E3706 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N THR E3711 " --> pdb=" O ARG E3707 " (cutoff:3.500A) removed outlier: 5.791A pdb=" N GLU E3712 " --> pdb=" O THR E3708 " (cutoff:3.500A) Processing helix chain 'E' and resid 3719 through 3741 removed outlier: 3.527A pdb=" N ALA E3724 " --> pdb=" O TYR E3720 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N TYR E3725 " --> pdb=" O LEU E3721 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N CYS E3733 " --> pdb=" O MET E3729 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N HIS E3734 " --> pdb=" O ALA E3730 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N LEU E3735 " --> pdb=" O LYS E3731 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N GLU E3736 " --> pdb=" O SER E3732 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N GLU E3737 " --> pdb=" O CYS E3733 " (cutoff:3.500A) removed outlier: 5.118A pdb=" N GLY E3739 " --> pdb=" O LEU E3735 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N GLU E3740 " --> pdb=" O GLU E3736 " (cutoff:3.500A) Processing helix chain 'E' and resid 3752 through 3776 removed outlier: 3.656A pdb=" N TYR E3765 " --> pdb=" O GLN E3761 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N GLN E3766 " --> pdb=" O ARG E3762 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N GLN E3767 " --> pdb=" O LEU E3763 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N SER E3768 " --> pdb=" O LEU E3764 " (cutoff:3.500A) removed outlier: 5.214A pdb=" N THR E3772 " --> pdb=" O SER E3768 " (cutoff:3.500A) removed outlier: 8.684A pdb=" N ARG E3773 " --> pdb=" O ARG E3769 " (cutoff:3.500A) removed outlier: 5.037A pdb=" N GLY E3774 " --> pdb=" O LEU E3770 " (cutoff:3.500A) Processing helix chain 'E' and resid 3777 through 3787 removed outlier: 4.034A pdb=" N ILE E3783 " --> pdb=" O VAL E3779 " (cutoff:3.500A) removed outlier: 4.627A pdb=" N CYS E3786 " --> pdb=" O MET E3782 " (cutoff:3.500A) removed outlier: 5.407A pdb=" N LYS E3787 " --> pdb=" O ILE E3783 " (cutoff:3.500A) Processing helix chain 'E' and resid 3791 through 3806 removed outlier: 4.016A pdb=" N LYS E3799 " --> pdb=" O SER E3795 " (cutoff:3.500A) removed outlier: 4.110A pdb=" N LEU E3800 " --> pdb=" O SER E3796 " (cutoff:3.500A) Processing helix chain 'E' and resid 3809 through 3824 removed outlier: 3.715A pdb=" N LYS E3815 " --> pdb=" O GLU E3811 " (cutoff:3.500A) Processing helix chain 'E' and resid 3826 through 3839 removed outlier: 6.980A pdb=" N GLN E3830 " --> pdb=" O VAL E3826 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N SER E3831 " --> pdb=" O GLY E3827 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N CYS E3839 " --> pdb=" O LEU E3835 " (cutoff:3.500A) Processing helix chain 'E' and resid 3843 through 3857 removed outlier: 3.675A pdb=" N LYS E3852 " --> pdb=" O GLU E3848 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N GLY E3855 " --> pdb=" O ASN E3851 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N GLY E3857 " --> pdb=" O ALA E3853 " (cutoff:3.500A) Processing helix chain 'E' and resid 3864 through 3869 removed outlier: 4.921A pdb=" N ARG E3868 " --> pdb=" O THR E3864 " (cutoff:3.500A) removed outlier: 5.848A pdb=" N GLN E3869 " --> pdb=" O VAL E3865 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 3864 through 3869' Processing helix chain 'E' and resid 3880 through 3893 removed outlier: 4.136A pdb=" N CYS E3892 " --> pdb=" O LEU E3888 " (cutoff:3.500A) Processing helix chain 'E' and resid 3896 through 3905 removed outlier: 5.781A pdb=" N GLN E3900 " --> pdb=" O ASN E3896 " (cutoff:3.500A) removed outlier: 4.395A pdb=" N ASN E3901 " --> pdb=" O ASN E3897 " (cutoff:3.500A) Processing helix chain 'E' and resid 3914 through 3939 removed outlier: 3.739A pdb=" N CYS E3918 " --> pdb=" O ASN E3914 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N SER E3929 " --> pdb=" O ARG E3925 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N TYR E3934 " --> pdb=" O ILE E3930 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N TRP E3935 " --> pdb=" O SER E3931 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N TYR E3936 " --> pdb=" O ASP E3932 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N TYR E3937 " --> pdb=" O PHE E3933 " (cutoff:3.500A) removed outlier: 4.576A pdb=" N GLY E3939 " --> pdb=" O TRP E3935 " (cutoff:3.500A) Processing helix chain 'E' and resid 3944 through 3970 removed outlier: 3.558A pdb=" N PHE E3951 " --> pdb=" O GLY E3947 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N LYS E3953 " --> pdb=" O ARG E3949 " (cutoff:3.500A) removed outlier: 4.911A pdb=" N ALA E3954 " --> pdb=" O ASN E3950 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N LYS E3959 " --> pdb=" O MET E3955 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N GLN E3960 " --> pdb=" O SER E3956 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N ILE E3969 " --> pdb=" O LEU E3965 " (cutoff:3.500A) Processing helix chain 'E' and resid 3973 through 3984 removed outlier: 5.330A pdb=" N ARG E3984 " --> pdb=" O LEU E3980 " (cutoff:3.500A) Processing helix chain 'E' and resid 3985 through 4004 removed outlier: 3.884A pdb=" N VAL E3990 " --> pdb=" O TRP E3986 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N GLY E3991 " --> pdb=" O ASP E3987 " (cutoff:3.500A) removed outlier: 4.766A pdb=" N PHE E3992 " --> pdb=" O ALA E3988 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU E3993 " --> pdb=" O VAL E3989 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N HIS E3998 " --> pdb=" O HIS E3994 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N MET E4000 " --> pdb=" O PHE E3996 " (cutoff:3.500A) removed outlier: 4.284A pdb=" N MET E4001 " --> pdb=" O ALA E3997 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ALA E4004 " --> pdb=" O MET E4000 " (cutoff:3.500A) Processing helix chain 'E' and resid 4009 through 4032 removed outlier: 3.732A pdb=" N MET E4026 " --> pdb=" O ASP E4022 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N LEU E4031 " --> pdb=" O LEU E4027 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N GLU E4032 " --> pdb=" O LEU E4028 " (cutoff:3.500A) Processing helix chain 'E' and resid 4038 through 4052 removed outlier: 6.162A pdb=" N ARG E4042 " --> pdb=" O GLY E4038 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N GLN E4043 " --> pdb=" O MET E4039 " (cutoff:3.500A) Processing helix chain 'E' and resid 4053 through 4072 removed outlier: 3.806A pdb=" N LYS E4069 " --> pdb=" O PHE E4065 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ASP E4070 " --> pdb=" O LEU E4066 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N VAL E4072 " --> pdb=" O LEU E4068 " (cutoff:3.500A) Processing helix chain 'E' and resid 4074 through 4082 removed outlier: 4.940A pdb=" N TYR E4080 " --> pdb=" O ALA E4076 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N VAL E4081 " --> pdb=" O PHE E4077 " (cutoff:3.500A) removed outlier: 6.103A pdb=" N THR E4082 " --> pdb=" O GLN E4078 " (cutoff:3.500A) Processing helix chain 'E' and resid 4089 through 4101 removed outlier: 4.308A pdb=" N PHE E4093 " --> pdb=" O SER E4089 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N ASP E4098 " --> pdb=" O GLN E4094 " (cutoff:3.500A) removed outlier: 4.977A pdb=" N LYS E4101 " --> pdb=" O MET E4097 " (cutoff:3.500A) Processing helix chain 'E' and resid 4104 through 4116 removed outlier: 4.615A pdb=" N GLU E4116 " --> pdb=" O LEU E4112 " (cutoff:3.500A) Processing helix chain 'E' and resid 4124 through 4134 removed outlier: 3.736A pdb=" N ASN E4130 " --> pdb=" O GLU E4126 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N PHE E4132 " --> pdb=" O PHE E4128 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N GLU E4134 " --> pdb=" O ASN E4130 " (cutoff:3.500A) Processing helix chain 'E' and resid 4135 through 4154 removed outlier: 3.559A pdb=" N ILE E4139 " --> pdb=" O PRO E4135 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N PHE E4141 " --> pdb=" O ARG E4137 " (cutoff:3.500A) removed outlier: 4.377A pdb=" N ASN E4142 " --> pdb=" O ASP E4138 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N VAL E4143 " --> pdb=" O ILE E4139 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N ALA E4144 " --> pdb=" O GLY E4140 " (cutoff:3.500A) removed outlier: 4.131A pdb=" N LEU E4146 " --> pdb=" O ASN E4142 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N LEU E4147 " --> pdb=" O VAL E4143 " (cutoff:3.500A) Processing helix chain 'E' and resid 4157 through 4168 removed outlier: 3.636A pdb=" N PHE E4163 " --> pdb=" O ARG E4159 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N GLU E4168 " --> pdb=" O LEU E4164 " (cutoff:3.500A) Processing helix chain 'E' and resid 4169 through 4176 removed outlier: 3.564A pdb=" N TYR E4173 " --> pdb=" O SER E4169 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N PHE E4174 " --> pdb=" O ILE E4170 " (cutoff:3.500A) Proline residue: E4176 - end of helix Processing helix chain 'E' and resid 4198 through 4207 removed outlier: 3.522A pdb=" N ARG E4202 " --> pdb=" O SER E4198 " (cutoff:3.500A) removed outlier: 4.333A pdb=" N MET E4207 " --> pdb=" O ALA E4203 " (cutoff:3.500A) Processing helix chain 'E' and resid 4208 through 4225 removed outlier: 3.519A pdb=" N GLU E4212 " --> pdb=" O PRO E4208 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N SER E4213 " --> pdb=" O GLN E4209 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N PHE E4219 " --> pdb=" O ARG E4215 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ASP E4220 " --> pdb=" O GLN E4216 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N VAL E4221 " --> pdb=" O PHE E4217 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N VAL E4222 " --> pdb=" O ILE E4218 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N GLY E4225 " --> pdb=" O VAL E4221 " (cutoff:3.500A) Processing helix chain 'E' and resid 4227 through 4252 removed outlier: 4.416A pdb=" N MET E4231 " --> pdb=" O GLU E4227 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N PHE E4234 " --> pdb=" O LYS E4230 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N VAL E4235 " --> pdb=" O MET E4231 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N PHE E4243 " --> pdb=" O GLU E4239 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N GLN E4250 " --> pdb=" O GLN E4246 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N ILE E4251 " --> pdb=" O ILE E4247 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N SER E4252 " --> pdb=" O ALA E4248 " (cutoff:3.500A) Processing helix chain 'E' and resid 4542 through 4559 removed outlier: 3.681A pdb=" N VAL E4546 " --> pdb=" O GLY E4542 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N TYR E4554 " --> pdb=" O LYS E4550 " (cutoff:3.500A) removed outlier: 4.244A pdb=" N ASN E4558 " --> pdb=" O TYR E4554 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N PHE E4559 " --> pdb=" O LEU E4555 " (cutoff:3.500A) Processing helix chain 'E' and resid 4560 through 4580 removed outlier: 3.580A pdb=" N ALA E4566 " --> pdb=" O LEU E4562 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N PHE E4571 " --> pdb=" O LEU E4567 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N ALA E4572 " --> pdb=" O PHE E4568 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N LEU E4577 " --> pdb=" O ILE E4573 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N LEU E4578 " --> pdb=" O ASN E4574 " (cutoff:3.500A) removed outlier: 5.011A pdb=" N PHE E4579 " --> pdb=" O PHE E4575 " (cutoff:3.500A) removed outlier: 5.071A pdb=" N TYR E4580 " --> pdb=" O ILE E4576 " (cutoff:3.500A) Processing helix chain 'E' and resid 4640 through 4683 removed outlier: 4.506A pdb=" N TRP E4644 " --> pdb=" O GLU E4640 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N LEU E4648 " --> pdb=" O TRP E4644 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N LEU E4649 " --> pdb=" O CYS E4645 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N ILE E4659 " --> pdb=" O PHE E4655 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY E4660 " --> pdb=" O LEU E4656 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N VAL E4666 " --> pdb=" O ASN E4662 " (cutoff:3.500A) Proline residue: E4667 - end of helix removed outlier: 3.600A pdb=" N LYS E4672 " --> pdb=" O LEU E4668 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N ARG E4673 " --> pdb=" O VAL E4669 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ALA E4678 " --> pdb=" O GLU E4674 " (cutoff:3.500A) Processing helix chain 'E' and resid 4696 through 4707 removed outlier: 3.831A pdb=" N GLN E4700 " --> pdb=" O ASP E4696 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N ARG E4703 " --> pdb=" O GLY E4699 " (cutoff:3.500A) removed outlier: 4.901A pdb=" N LEU E4704 " --> pdb=" O GLN E4700 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N VAL E4705 " --> pdb=" O TRP E4701 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LEU E4706 " --> pdb=" O ASP E4702 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N ASN E4707 " --> pdb=" O ARG E4703 " (cutoff:3.500A) Processing helix chain 'E' and resid 4719 through 4728 removed outlier: 3.534A pdb=" N LYS E4723 " --> pdb=" O PHE E4719 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LEU E4725 " --> pdb=" O LYS E4721 " (cutoff:3.500A) Processing helix chain 'E' and resid 4733 through 4742 removed outlier: 5.321A pdb=" N GLY E4742 " --> pdb=" O ALA E4738 " (cutoff:3.500A) Processing helix chain 'E' and resid 4745 through 4755 removed outlier: 5.299A pdb=" N THR E4751 " --> pdb=" O SER E4747 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ALA E4752 " --> pdb=" O LEU E4748 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N HIS E4753 " --> pdb=" O GLU E4749 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N ASN E4754 " --> pdb=" O ILE E4750 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N GLU E4755 " --> pdb=" O THR E4751 " (cutoff:3.500A) Processing helix chain 'E' and resid 4772 through 4787 removed outlier: 5.666A pdb=" N ASN E4787 " --> pdb=" O ILE E4783 " (cutoff:3.500A) Processing helix chain 'E' and resid 4788 through 4805 removed outlier: 3.604A pdb=" N MET E4798 " --> pdb=" O TRP E4794 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N SER E4799 " --> pdb=" O TYR E4795 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N HIS E4803 " --> pdb=" O SER E4799 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N TYR E4804 " --> pdb=" O LEU E4800 " (cutoff:3.500A) removed outlier: 5.501A pdb=" N ASN E4805 " --> pdb=" O LEU E4801 " (cutoff:3.500A) Processing helix chain 'E' and resid 4807 through 4821 removed outlier: 4.482A pdb=" N ALA E4811 " --> pdb=" O PHE E4807 " (cutoff:3.500A) removed outlier: 5.026A pdb=" N HIS E4812 " --> pdb=" O PHE E4808 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N LEU E4813 " --> pdb=" O PHE E4809 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LEU E4814 " --> pdb=" O ALA E4810 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N ASP E4815 " --> pdb=" O ALA E4811 " (cutoff:3.500A) removed outlier: 4.601A pdb=" N ILE E4816 " --> pdb=" O HIS E4812 " (cutoff:3.500A) removed outlier: 4.765A pdb=" N ALA E4817 " --> pdb=" O LEU E4813 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N MET E4818 " --> pdb=" O LEU E4814 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N VAL E4820 " --> pdb=" O ILE E4816 " (cutoff:3.500A) removed outlier: 5.588A pdb=" N LYS E4821 " --> pdb=" O ALA E4817 " (cutoff:3.500A) Processing helix chain 'E' and resid 4822 through 4834 removed outlier: 3.677A pdb=" N VAL E4830 " --> pdb=" O ILE E4826 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N ASN E4833 " --> pdb=" O SER E4829 " (cutoff:3.500A) Processing helix chain 'E' and resid 4835 through 4858 removed outlier: 4.107A pdb=" N MET E4839 " --> pdb=" O LYS E4835 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLY E4842 " --> pdb=" O VAL E4838 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N LEU E4843 " --> pdb=" O MET E4839 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N VAL E4848 " --> pdb=" O LEU E4844 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N VAL E4854 " --> pdb=" O LEU E4850 " (cutoff:3.500A) removed outlier: 4.574A pdb=" N ALA E4855 " --> pdb=" O TYR E4851 " (cutoff:3.500A) Processing helix chain 'E' and resid 4878 through 4889 removed outlier: 3.734A pdb=" N MET E4887 " --> pdb=" O TYR E4883 " (cutoff:3.500A) Processing helix chain 'E' and resid 4897 through 4902 removed outlier: 4.334A pdb=" N ILE E4901 " --> pdb=" O ILE E4897 " (cutoff:3.500A) removed outlier: 6.879A 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 4925 removed outlier: 3.577A pdb=" N VAL E4915 " --> pdb=" O LEU E4911 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ILE E4918 " --> pdb=" O VAL E4914 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ILE E4925 " --> pdb=" O PHE E4921 " (cutoff:3.500A) Processing helix chain 'E' and resid 4928 through 4953 removed outlier: 3.582A pdb=" N ILE E4932 " --> pdb=" O LEU E4928 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ILE E4936 " --> pdb=" O ILE E4932 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N VAL E4950 " --> pdb=" O GLN E4946 " (cutoff:3.500A) removed outlier: 4.115A pdb=" N LYS E4951 " --> pdb=" O GLN E4947 " (cutoff:3.500A) Processing helix chain 'E' and resid 4964 through 4972 removed outlier: 4.119A pdb=" N PHE E4968 " --> pdb=" O GLY E4964 " (cutoff:3.500A) removed outlier: 4.546A 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 removed outlier: 3.929A pdb=" N LEU E4980 " --> pdb=" O GLU E4976 " (cutoff:3.500A) Processing helix chain 'E' and resid 4986 through 4999 removed outlier: 3.638A pdb=" N PHE E4990 " --> pdb=" O ALA E4986 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N LYS E4998 " --> pdb=" O TYR E4994 " (cutoff:3.500A) removed outlier: 5.799A pdb=" N ASP E4999 " --> pdb=" O LEU E4995 " (cutoff:3.500A) Processing helix chain 'E' and resid 5004 through 5017 removed outlier: 3.604A pdb=" N LYS E5012 " --> pdb=" O SER E5008 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N MET E5013 " --> pdb=" O TYR E5009 " (cutoff:3.500A) Processing helix chain 'E' and resid 5027 through 5033 removed outlier: 6.077A pdb=" N GLN E5031 " --> pdb=" O CYS E5027 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N TYR E5032 " --> pdb=" O PHE E5028 " (cutoff:3.500A) Processing helix chain 'E' and resid 4766 through 4771 removed outlier: 5.001A pdb=" N MET E4769 " --> pdb=" O THR E4766 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N ILE E4771 " --> pdb=" O LEU E4768 " (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 'E' and resid 4685 through 4690 Processing sheet with id= 1, first strand: chain 'F' and resid 2 through 7 removed outlier: 4.152A pdb=" N GLU F 3 " --> pdb=" O THR F 75 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N THR F 75 " --> pdb=" O GLU F 3 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N GLU F 5 " --> pdb=" O LYS F 73 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N VAL F 101 " --> pdb=" O ALA F 72 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N PHE F 99 " --> pdb=" O LEU F 74 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU F 102 " --> pdb=" O HIS F 25 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N VAL F 23 " --> pdb=" O LEU F 104 " (cutoff:3.500A) removed outlier: 4.932A pdb=" N GLN F 20 " --> pdb=" O ILE F 50 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'A' and resid 2 through 7 removed outlier: 4.151A pdb=" N GLU A 3 " --> pdb=" O THR A 75 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N THR A 75 " --> pdb=" O GLU A 3 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N GLU A 5 " --> pdb=" O LYS A 73 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N VAL A 101 " --> pdb=" O ALA A 72 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N PHE A 99 " --> pdb=" O LEU A 74 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N GLU A 102 " --> pdb=" O HIS A 25 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N VAL A 23 " --> pdb=" O LEU A 104 " (cutoff:3.500A) removed outlier: 4.932A pdb=" N GLN A 20 " --> pdb=" O ILE A 50 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'H' and resid 2 through 7 removed outlier: 4.151A pdb=" N GLU H 3 " --> pdb=" O THR H 75 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N THR H 75 " --> pdb=" O GLU H 3 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N GLU H 5 " --> pdb=" O LYS H 73 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N VAL H 101 " --> pdb=" O ALA H 72 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N PHE H 99 " --> pdb=" O LEU H 74 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N GLU H 102 " --> pdb=" O HIS H 25 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N VAL H 23 " --> pdb=" O LEU H 104 " (cutoff:3.500A) removed outlier: 4.933A pdb=" N GLN H 20 " --> pdb=" O ILE H 50 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'J' and resid 2 through 7 removed outlier: 4.152A pdb=" N GLU J 3 " --> pdb=" O THR J 75 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N THR J 75 " --> pdb=" O GLU J 3 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N GLU J 5 " --> pdb=" O LYS J 73 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N VAL J 101 " --> pdb=" O ALA J 72 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N PHE J 99 " --> pdb=" O LEU J 74 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLU J 102 " --> pdb=" O HIS J 25 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N VAL J 23 " --> pdb=" O LEU J 104 " (cutoff:3.500A) removed outlier: 4.933A pdb=" N GLN J 20 " --> pdb=" O ILE J 50 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'B' and resid 47 through 52 removed outlier: 6.972A pdb=" N GLU B 19 " --> pdb=" O ILE B 205 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'B' and resid 105 through 108 removed outlier: 4.248A pdb=" N HIS B 105 " --> pdb=" O MET B 150 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'B' and resid 180 through 184 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: 4.317A pdb=" N HIS B 218 " --> pdb=" O LEU B 262 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N PHE B 389 " --> pdb=" O PHE B 223 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'B' and resid 314 through 318 Processing sheet with id= 11, first strand: chain 'B' and resid 681 through 686 No H-bonds generated for sheet with id= 11 Processing sheet with id= 12, first strand: chain 'B' and resid 753 through 758 removed outlier: 3.566A pdb=" N SER B 756 " --> pdb=" O CYS B 747 " (cutoff:3.500A) removed outlier: 8.232A pdb=" N GLY B 660 " --> pdb=" O LEU B 750 " (cutoff:3.500A) removed outlier: 5.555A pdb=" N GLU B 665 " --> pdb=" O LEU B 792 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'B' and resid 891 through 894 Processing sheet with id= 14, first strand: chain 'B' and resid 938 through 941 removed outlier: 3.987A pdb=" N HIS B 938 " --> pdb=" O GLU B1054 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N GLU B1054 " --> pdb=" O HIS B 938 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'B' and resid 1135 through 1139 removed outlier: 3.505A pdb=" N GLY B1135 " --> pdb=" O HIS B1133 " (cutoff:3.500A) removed outlier: 5.089A pdb=" N GLY B1129 " --> pdb=" O PHE B1139 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N GLY B1126 " --> pdb=" O MET B1100 " (cutoff:3.500A) removed outlier: 7.594A pdb=" N MET B1100 " --> pdb=" O GLY B1126 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N GLU B1099 " --> pdb=" O GLY B1195 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N ARG B1101 " --> pdb=" O SER B1193 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ALA B1077 " --> pdb=" O PRO B1190 " (cutoff:3.500A) removed outlier: 5.601A pdb=" N ILE B1074 " --> pdb=" O SER B1239 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'B' and resid 1158 through 1164 removed outlier: 4.260A pdb=" N ASP B1147 " --> pdb=" O ALA B1094 " (cutoff:3.500A) removed outlier: 7.209A pdb=" N VAL B1199 " --> pdb=" O VAL B1095 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'B' and resid 1254 through 1262 removed outlier: 6.389A pdb=" N HIS B1254 " --> pdb=" O ARG B1275 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N ARG B1275 " --> pdb=" O HIS B1254 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N GLU B1256 " --> pdb=" O ALA B1273 " (cutoff:3.500A) removed outlier: 5.052A pdb=" N CYS B1269 " --> pdb=" O MET B1260 " (cutoff:3.500A) removed outlier: 4.909A pdb=" N GLY B1262 " --> pdb=" O PRO B1267 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'B' and resid 1733 through 1737 Processing sheet with id= 19, first strand: chain 'B' and resid 4177 through 4184 removed outlier: 5.266A pdb=" N TYR B4177 " --> pdb=" O ILE B4197 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'B' and resid 4581 through 4584 removed outlier: 3.885A pdb=" N TYR B4630 " --> pdb=" O LYS B4581 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'G' and resid 47 through 52 removed outlier: 6.972A pdb=" N GLU G 19 " --> pdb=" O ILE G 205 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'G' and resid 105 through 108 removed outlier: 4.249A pdb=" N HIS G 105 " --> pdb=" O MET G 150 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'G' and resid 180 through 184 Processing sheet with id= 24, first strand: chain 'G' and resid 230 through 233 No H-bonds generated for sheet with id= 24 Processing sheet with id= 25, first strand: chain 'G' and resid 280 through 284 removed outlier: 4.316A pdb=" N HIS G 218 " --> pdb=" O LEU G 262 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N PHE G 389 " --> pdb=" O PHE G 223 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'G' and resid 314 through 318 Processing sheet with id= 27, first strand: chain 'G' and resid 681 through 686 No H-bonds generated for sheet with id= 27 Processing sheet with id= 28, first strand: chain 'G' and resid 753 through 758 removed outlier: 3.566A pdb=" N SER G 756 " --> pdb=" O CYS G 747 " (cutoff:3.500A) removed outlier: 8.232A pdb=" N GLY G 660 " --> pdb=" O LEU G 750 " (cutoff:3.500A) removed outlier: 5.554A pdb=" N GLU G 665 " --> pdb=" O LEU G 792 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'G' and resid 891 through 894 Processing sheet with id= 30, first strand: chain 'G' and resid 938 through 941 removed outlier: 3.987A pdb=" N HIS G 938 " --> pdb=" O GLU G1054 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N GLU G1054 " --> pdb=" O HIS G 938 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'G' and resid 1135 through 1139 removed outlier: 3.505A pdb=" N GLY G1135 " --> pdb=" O HIS G1133 " (cutoff:3.500A) removed outlier: 5.089A pdb=" N GLY G1129 " --> pdb=" O PHE G1139 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N GLY G1126 " --> pdb=" O MET G1100 " (cutoff:3.500A) removed outlier: 7.594A pdb=" N MET G1100 " --> pdb=" O GLY G1126 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N GLU G1099 " --> pdb=" O GLY G1195 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N ARG G1101 " --> pdb=" O SER G1193 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ALA G1077 " --> pdb=" O PRO G1190 " (cutoff:3.500A) removed outlier: 5.601A pdb=" N ILE G1074 " --> pdb=" O SER G1239 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'G' and resid 1158 through 1164 removed outlier: 4.261A pdb=" N ASP G1147 " --> pdb=" O ALA G1094 " (cutoff:3.500A) removed outlier: 7.209A pdb=" N VAL G1199 " --> pdb=" O VAL G1095 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'G' and resid 1254 through 1262 removed outlier: 6.388A pdb=" N HIS G1254 " --> pdb=" O ARG G1275 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N ARG G1275 " --> pdb=" O HIS G1254 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N GLU G1256 " --> pdb=" O ALA G1273 " (cutoff:3.500A) removed outlier: 5.051A pdb=" N CYS G1269 " --> pdb=" O MET G1260 " (cutoff:3.500A) removed outlier: 4.908A pdb=" N GLY G1262 " --> pdb=" O PRO G1267 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'G' and resid 1733 through 1737 Processing sheet with id= 35, first strand: chain 'G' and resid 4177 through 4184 removed outlier: 5.266A pdb=" N TYR G4177 " --> pdb=" O ILE G4197 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'G' and resid 4581 through 4584 removed outlier: 3.886A pdb=" N TYR G4630 " --> pdb=" O LYS G4581 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'I' and resid 47 through 52 removed outlier: 6.972A pdb=" N GLU I 19 " --> pdb=" O ILE I 205 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'I' and resid 105 through 108 removed outlier: 4.248A pdb=" N HIS I 105 " --> pdb=" O MET I 150 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'I' and resid 180 through 184 Processing sheet with id= 40, first strand: chain 'I' and resid 230 through 233 No H-bonds generated for sheet with id= 40 Processing sheet with id= 41, first strand: chain 'I' and resid 280 through 284 removed outlier: 4.317A pdb=" N HIS I 218 " --> pdb=" O LEU I 262 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N PHE I 389 " --> pdb=" O PHE I 223 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'I' and resid 314 through 318 Processing sheet with id= 43, first strand: chain 'I' and resid 681 through 686 No H-bonds generated for sheet with id= 43 Processing sheet with id= 44, first strand: chain 'I' and resid 753 through 758 removed outlier: 3.565A pdb=" N SER I 756 " --> pdb=" O CYS I 747 " (cutoff:3.500A) removed outlier: 8.232A pdb=" N GLY I 660 " --> pdb=" O LEU I 750 " (cutoff:3.500A) removed outlier: 5.554A pdb=" N GLU I 665 " --> pdb=" O LEU I 792 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'I' and resid 891 through 894 Processing sheet with id= 46, first strand: chain 'I' and resid 938 through 941 removed outlier: 3.988A pdb=" N HIS I 938 " --> pdb=" O GLU I1054 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N GLU I1054 " --> pdb=" O HIS I 938 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'I' and resid 1135 through 1139 removed outlier: 3.505A pdb=" N GLY I1135 " --> pdb=" O HIS I1133 " (cutoff:3.500A) removed outlier: 5.088A pdb=" N GLY I1129 " --> pdb=" O PHE I1139 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N GLY I1126 " --> pdb=" O MET I1100 " (cutoff:3.500A) removed outlier: 7.593A pdb=" N MET I1100 " --> pdb=" O GLY I1126 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N GLU I1099 " --> pdb=" O GLY I1195 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N ARG I1101 " --> pdb=" O SER I1193 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ALA I1077 " --> pdb=" O PRO I1190 " (cutoff:3.500A) removed outlier: 5.601A pdb=" N ILE I1074 " --> pdb=" O SER I1239 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'I' and resid 1158 through 1164 removed outlier: 4.260A pdb=" N ASP I1147 " --> pdb=" O ALA I1094 " (cutoff:3.500A) removed outlier: 7.210A pdb=" N VAL I1199 " --> pdb=" O VAL I1095 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'I' and resid 1254 through 1262 removed outlier: 6.388A pdb=" N HIS I1254 " --> pdb=" O ARG I1275 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N ARG I1275 " --> pdb=" O HIS I1254 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLU I1256 " --> pdb=" O ALA I1273 " (cutoff:3.500A) removed outlier: 5.051A pdb=" N CYS I1269 " --> pdb=" O MET I1260 " (cutoff:3.500A) removed outlier: 4.909A pdb=" N GLY I1262 " --> pdb=" O PRO I1267 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'I' and resid 1733 through 1737 Processing sheet with id= 51, first strand: chain 'I' and resid 4177 through 4184 removed outlier: 5.266A pdb=" N TYR I4177 " --> pdb=" O ILE I4197 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'I' and resid 4581 through 4584 removed outlier: 3.886A pdb=" N TYR I4630 " --> pdb=" O LYS I4581 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'E' and resid 47 through 52 removed outlier: 6.972A pdb=" N GLU E 19 " --> pdb=" O ILE E 205 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'E' and resid 105 through 108 removed outlier: 4.248A pdb=" N HIS E 105 " --> pdb=" O MET E 150 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'E' and resid 180 through 184 Processing sheet with id= 56, first strand: chain 'E' and resid 230 through 233 No H-bonds generated for sheet with id= 56 Processing sheet with id= 57, first strand: chain 'E' and resid 280 through 284 removed outlier: 4.317A pdb=" N HIS E 218 " --> pdb=" O LEU E 262 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N PHE E 389 " --> pdb=" O PHE E 223 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'E' and resid 314 through 318 Processing sheet with id= 59, first strand: chain 'E' and resid 681 through 686 No H-bonds generated for sheet with id= 59 Processing sheet with id= 60, first strand: chain 'E' and resid 753 through 758 removed outlier: 3.566A pdb=" N SER E 756 " --> pdb=" O CYS E 747 " (cutoff:3.500A) removed outlier: 8.233A pdb=" N GLY E 660 " --> pdb=" O LEU E 750 " (cutoff:3.500A) removed outlier: 5.555A pdb=" N GLU E 665 " --> pdb=" O LEU E 792 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'E' and resid 891 through 894 Processing sheet with id= 62, first strand: chain 'E' and resid 938 through 941 removed outlier: 3.987A pdb=" N HIS E 938 " --> pdb=" O GLU E1054 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N GLU E1054 " --> pdb=" O HIS E 938 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'E' and resid 1135 through 1139 removed outlier: 3.505A pdb=" N GLY E1135 " --> pdb=" O HIS E1133 " (cutoff:3.500A) removed outlier: 5.089A pdb=" N GLY E1129 " --> pdb=" O PHE E1139 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N GLY E1126 " --> pdb=" O MET E1100 " (cutoff:3.500A) removed outlier: 7.594A pdb=" N MET E1100 " --> pdb=" O GLY E1126 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N GLU E1099 " --> pdb=" O GLY E1195 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N ARG E1101 " --> pdb=" O SER E1193 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ALA E1077 " --> pdb=" O PRO E1190 " (cutoff:3.500A) removed outlier: 5.601A pdb=" N ILE E1074 " --> pdb=" O SER E1239 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'E' and resid 1158 through 1164 removed outlier: 4.261A pdb=" N ASP E1147 " --> pdb=" O ALA E1094 " (cutoff:3.500A) removed outlier: 7.210A pdb=" N VAL E1199 " --> pdb=" O VAL E1095 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'E' and resid 1254 through 1262 removed outlier: 6.389A pdb=" N HIS E1254 " --> pdb=" O ARG E1275 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N ARG E1275 " --> pdb=" O HIS E1254 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N GLU E1256 " --> pdb=" O ALA E1273 " (cutoff:3.500A) removed outlier: 5.052A pdb=" N CYS E1269 " --> pdb=" O MET E1260 " (cutoff:3.500A) removed outlier: 4.909A pdb=" N GLY E1262 " --> pdb=" O PRO E1267 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'E' and resid 1733 through 1737 Processing sheet with id= 67, first strand: chain 'E' and resid 4177 through 4184 removed outlier: 5.266A pdb=" N TYR E4177 " --> pdb=" O ILE E4197 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'E' and resid 4581 through 4584 removed outlier: 3.885A pdb=" N TYR E4630 " --> pdb=" O LYS E4581 " (cutoff:3.500A) 3993 hydrogen bonds defined for protein. 11895 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: 35.75 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: 20762 1.31 - 1.44: 31377 1.44 - 1.56: 70541 1.56 - 1.69: 20 1.69 - 1.82: 1020 Bond restraints: 123720 Sorted by residual: bond pdb=" C4 ATP I5101 " pdb=" C5 ATP I5101 " ideal model delta sigma weight residual 1.388 1.467 -0.079 1.00e-02 1.00e+04 6.29e+01 bond pdb=" C4 ATP B5101 " pdb=" C5 ATP B5101 " ideal model delta sigma weight residual 1.388 1.467 -0.079 1.00e-02 1.00e+04 6.26e+01 bond pdb=" C4 ATP E5101 " pdb=" C5 ATP E5101 " ideal model delta sigma weight residual 1.388 1.467 -0.079 1.00e-02 1.00e+04 6.25e+01 bond pdb=" C4 ATP G5101 " pdb=" C5 ATP G5101 " ideal model delta sigma weight residual 1.388 1.467 -0.079 1.00e-02 1.00e+04 6.22e+01 bond pdb=" C5 ATP G5101 " pdb=" C6 ATP G5101 " ideal model delta sigma weight residual 1.409 1.482 -0.073 1.00e-02 1.00e+04 5.28e+01 ... (remaining 123715 not shown) Histogram of bond angle deviations from ideal: 97.51 - 106.04: 2847 106.04 - 114.56: 72790 114.56 - 123.09: 84601 123.09 - 131.62: 8270 131.62 - 140.14: 228 Bond angle restraints: 168736 Sorted by residual: angle pdb=" PB ATP B5101 " pdb=" O3B ATP B5101 " pdb=" PG ATP B5101 " ideal model delta sigma weight residual 139.87 121.20 18.67 1.00e+00 1.00e+00 3.49e+02 angle pdb=" PB ATP I5101 " pdb=" O3B ATP I5101 " pdb=" PG ATP I5101 " ideal model delta sigma weight residual 139.87 121.21 18.66 1.00e+00 1.00e+00 3.48e+02 angle pdb=" PB ATP G5101 " pdb=" O3B ATP G5101 " pdb=" PG ATP G5101 " ideal model delta sigma weight residual 139.87 121.22 18.65 1.00e+00 1.00e+00 3.48e+02 angle pdb=" PB ATP E5101 " pdb=" O3B ATP E5101 " pdb=" PG ATP E5101 " ideal model delta sigma weight residual 139.87 121.25 18.62 1.00e+00 1.00e+00 3.47e+02 angle pdb=" PA ATP B5101 " pdb=" O3A ATP B5101 " pdb=" PB ATP B5101 " ideal model delta sigma weight residual 136.83 120.15 16.68 1.00e+00 1.00e+00 2.78e+02 ... (remaining 168731 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.42: 70539 15.42 - 30.84: 2394 30.84 - 46.26: 755 46.26 - 61.68: 68 61.68 - 77.10: 112 Dihedral angle restraints: 73868 sinusoidal: 23792 harmonic: 50076 Sorted by residual: 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 -127.67 -52.33 0 5.00e+00 4.00e-02 1.10e+02 dihedral pdb=" CA LEU B2472 " pdb=" C LEU B2472 " pdb=" N PRO B2473 " pdb=" CA PRO B2473 " ideal model delta harmonic sigma weight residual -180.00 -127.71 -52.29 0 5.00e+00 4.00e-02 1.09e+02 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 -127.71 -52.29 0 5.00e+00 4.00e-02 1.09e+02 ... (remaining 73865 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.077: 17713 0.077 - 0.155: 1795 0.155 - 0.232: 160 0.232 - 0.309: 36 0.309 - 0.387: 16 Chirality restraints: 19720 Sorted by residual: chirality pdb=" CG LEU G 131 " pdb=" CB LEU G 131 " pdb=" CD1 LEU G 131 " pdb=" CD2 LEU G 131 " both_signs ideal model delta sigma weight residual False -2.59 -2.20 -0.39 2.00e-01 2.50e+01 3.74e+00 chirality pdb=" CG LEU B 131 " pdb=" CB LEU B 131 " pdb=" CD1 LEU B 131 " pdb=" CD2 LEU B 131 " both_signs ideal model delta sigma weight residual False -2.59 -2.20 -0.39 2.00e-01 2.50e+01 3.72e+00 chirality pdb=" CG LEU E 131 " pdb=" CB LEU E 131 " pdb=" CD1 LEU E 131 " pdb=" CD2 LEU E 131 " both_signs ideal model delta sigma weight residual False -2.59 -2.21 -0.38 2.00e-01 2.50e+01 3.68e+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 9.76e-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 9.75e-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 E2807 " -0.065 5.00e-02 4.00e+02 9.75e-02 1.52e+01 pdb=" N PRO E2808 " 0.169 5.00e-02 4.00e+02 pdb=" CA PRO E2808 " -0.051 5.00e-02 4.00e+02 pdb=" CD PRO E2808 " -0.053 5.00e-02 4.00e+02 ... (remaining 22197 not shown) Histogram of nonbonded interaction distances: 1.37 - 2.08: 20 2.08 - 2.78: 31241 2.78 - 3.49: 159864 3.49 - 4.19: 274968 4.19 - 4.90: 450239 Nonbonded interactions: 916332 Sorted by model distance: nonbonded pdb=" O UNK G3557 " pdb=" CB UNK G3561 " model vdw 1.374 3.440 nonbonded pdb=" O UNK I3557 " pdb=" CB UNK I3561 " model vdw 1.374 3.440 nonbonded pdb=" O UNK E3557 " pdb=" CB UNK E3561 " model vdw 1.374 3.440 nonbonded pdb=" O UNK E1487 " pdb=" CB UNK E1551 " model vdw 1.374 3.440 nonbonded pdb=" O UNK B3557 " pdb=" CB UNK B3561 " model vdw 1.374 3.440 ... (remaining 916327 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: 2.310 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.510 Construct map_model_manager: 0.090 Extract box with map and model: 17.440 Check model and map are aligned: 1.290 Set scattering table: 0.800 Process input model: 273.060 Find NCS groups from input model: 6.330 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:2.180 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 304.640 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7861 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 : 0.004 0.080 123720 Z= 0.277 Angle : 0.904 18.674 168736 Z= 0.482 Chirality : 0.049 0.387 19720 Planarity : 0.007 0.098 22200 Dihedral : 10.067 77.101 41300 Min Nonbonded Distance : 1.374 Molprobity Statistics. All-atom Clashscore : 5.64 Ramachandran Plot: Outliers : 0.21 % Allowed : 10.48 % Favored : 89.31 % Rotamer: Outliers : 0.54 % Allowed : 2.87 % Favored : 96.59 % Cbeta Deviations : 0.02 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 2.44 % Twisted General : 0.31 % 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: -4.84 (0.05), residues: 13356 helix: -3.62 (0.04), residues: 5496 sheet: -2.24 (0.14), residues: 1120 loop : -3.02 (0.07), residues: 6740 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.003 TRP B5019 HIS 0.011 0.002 HIS G5003 PHE 0.028 0.002 PHE G2012 TYR 0.026 0.002 TYR I1711 ARG 0.010 0.001 ARG E 683 *********************** 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 2100 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 56 poor density : 2044 time to evaluate : 8.944 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: F 40 ARG cc_start: 0.8971 (mmm160) cc_final: 0.8740 (tpp80) REVERT: F 74 LEU cc_start: 0.9331 (mt) cc_final: 0.9080 (tp) REVERT: A 40 ARG cc_start: 0.9017 (mmm160) cc_final: 0.8727 (tpp80) REVERT: A 74 LEU cc_start: 0.9331 (mt) cc_final: 0.9026 (tp) REVERT: H 40 ARG cc_start: 0.8972 (mmm160) cc_final: 0.8685 (tpp80) REVERT: H 74 LEU cc_start: 0.9302 (mt) cc_final: 0.9057 (tp) REVERT: H 103 LEU cc_start: 0.8432 (tp) cc_final: 0.7967 (tp) REVERT: J 40 ARG cc_start: 0.8933 (mmm160) cc_final: 0.8652 (tpp80) REVERT: J 74 LEU cc_start: 0.9451 (mt) cc_final: 0.9139 (tp) REVERT: J 102 GLU cc_start: 0.8861 (tt0) cc_final: 0.8615 (tp30) REVERT: J 103 LEU cc_start: 0.8396 (tp) cc_final: 0.8038 (tp) REVERT: B 161 GLU cc_start: 0.9012 (mt-10) cc_final: 0.8761 (tm-30) REVERT: B 197 GLN cc_start: 0.8941 (mt0) cc_final: 0.8317 (mp10) REVERT: B 199 LEU cc_start: 0.9463 (mt) cc_final: 0.9246 (tp) REVERT: B 334 MET cc_start: 0.7758 (mmm) cc_final: 0.7135 (mmm) REVERT: B 346 CYS cc_start: 0.8585 (m) cc_final: 0.8267 (m) REVERT: B 403 MET cc_start: 0.9353 (mtt) cc_final: 0.8921 (mtp) REVERT: B 483 MET cc_start: 0.8592 (mmp) cc_final: 0.8256 (mmm) REVERT: B 524 GLU cc_start: 0.9017 (tt0) cc_final: 0.8690 (tp30) REVERT: B 566 CYS cc_start: 0.9008 (m) cc_final: 0.8738 (m) REVERT: B 598 LYS cc_start: 0.9428 (mttt) cc_final: 0.9212 (mmtm) REVERT: B 911 HIS cc_start: 0.8705 (m-70) cc_final: 0.7789 (p-80) REVERT: B 961 MET cc_start: 0.5771 (mmp) cc_final: 0.5060 (mmm) REVERT: B 1115 LEU cc_start: 0.9147 (tp) cc_final: 0.8901 (tt) REVERT: B 1600 LEU cc_start: 0.8371 (OUTLIER) cc_final: 0.7498 (pt) REVERT: B 1942 LEU cc_start: 0.9646 (tp) cc_final: 0.9416 (tt) REVERT: B 2101 MET cc_start: 0.8980 (ttp) cc_final: 0.8768 (tmm) REVERT: B 2116 LEU cc_start: 0.9790 (tp) cc_final: 0.9521 (tp) REVERT: B 3652 MET cc_start: 0.9308 (tpp) cc_final: 0.8637 (tpp) REVERT: B 3673 MET cc_start: 0.9118 (ttt) cc_final: 0.8812 (mtp) REVERT: B 3778 MET cc_start: 0.8653 (ppp) cc_final: 0.8445 (ppp) REVERT: B 3836 MET cc_start: 0.9025 (ttm) cc_final: 0.8615 (ttm) REVERT: B 3921 ASP cc_start: 0.9246 (t70) cc_final: 0.9025 (t0) REVERT: B 3968 TYR cc_start: 0.8787 (m-10) cc_final: 0.8413 (m-80) REVERT: B 4026 MET cc_start: 0.9370 (ttt) cc_final: 0.8946 (tmm) REVERT: B 4027 LEU cc_start: 0.9658 (mt) cc_final: 0.9096 (tp) REVERT: B 4030 LEU cc_start: 0.9508 (mt) cc_final: 0.9002 (mt) REVERT: B 4034 ASN cc_start: 0.8171 (t160) cc_final: 0.7790 (t0) REVERT: B 4047 MET cc_start: 0.9181 (ptm) cc_final: 0.8896 (tmm) REVERT: B 4075 GLU cc_start: 0.8908 (mm-30) cc_final: 0.8692 (pm20) REVERT: B 4094 GLN cc_start: 0.9247 (tp40) cc_final: 0.8670 (tm-30) REVERT: B 4095 LYS cc_start: 0.9403 (ttpt) cc_final: 0.8960 (pptt) REVERT: B 4097 MET cc_start: 0.7274 (mmp) cc_final: 0.5997 (mtt) REVERT: B 4146 LEU cc_start: 0.9590 (tp) cc_final: 0.9259 (tt) REVERT: B 4150 LEU cc_start: 0.9324 (mt) cc_final: 0.9075 (mm) REVERT: B 4152 GLU cc_start: 0.8480 (mt-10) cc_final: 0.7924 (tt0) REVERT: B 4165 GLU cc_start: 0.9283 (tt0) cc_final: 0.8687 (tm-30) REVERT: B 4170 ILE cc_start: 0.9389 (mt) cc_final: 0.9000 (tp) REVERT: B 4193 ILE cc_start: 0.9509 (mt) cc_final: 0.9243 (pt) REVERT: B 4578 LEU cc_start: 0.9478 (mt) cc_final: 0.9153 (tp) REVERT: B 4686 LEU cc_start: 0.9376 (tp) cc_final: 0.9156 (tt) REVERT: B 4741 LEU cc_start: 0.9458 (mt) cc_final: 0.9168 (tp) REVERT: B 4800 LEU cc_start: 0.9476 (mp) cc_final: 0.9194 (tt) REVERT: B 4823 LEU cc_start: 0.9533 (mp) cc_final: 0.9241 (mp) REVERT: B 4924 VAL cc_start: 0.9508 (m) cc_final: 0.9241 (p) REVERT: B 5013 MET cc_start: 0.9200 (mtp) cc_final: 0.8704 (mtm) REVERT: B 5030 LYS cc_start: 0.9235 (tttm) cc_final: 0.8809 (ttmm) REVERT: G 161 GLU cc_start: 0.9131 (mt-10) cc_final: 0.8882 (tm-30) REVERT: G 199 LEU cc_start: 0.9390 (mt) cc_final: 0.9187 (tp) REVERT: G 334 MET cc_start: 0.7559 (mmm) cc_final: 0.7137 (mmm) REVERT: G 403 MET cc_start: 0.9311 (mtt) cc_final: 0.8857 (mtp) REVERT: G 483 MET cc_start: 0.8634 (mmp) cc_final: 0.8253 (mmm) REVERT: G 524 GLU cc_start: 0.9061 (tt0) cc_final: 0.8768 (tp30) REVERT: G 598 LYS cc_start: 0.9420 (mttt) cc_final: 0.9207 (mmtm) REVERT: G 911 HIS cc_start: 0.8886 (m-70) cc_final: 0.8019 (p-80) REVERT: G 1600 LEU cc_start: 0.8361 (OUTLIER) cc_final: 0.7454 (pt) REVERT: G 1814 MET cc_start: 0.8589 (ttm) cc_final: 0.8329 (tmm) REVERT: G 1929 MET cc_start: 0.7771 (mtm) cc_final: 0.7456 (mtt) REVERT: G 1942 LEU cc_start: 0.9638 (tp) cc_final: 0.9436 (tt) REVERT: G 2101 MET cc_start: 0.9086 (ttp) cc_final: 0.8803 (tmm) REVERT: G 2116 LEU cc_start: 0.9798 (tp) cc_final: 0.9545 (tp) REVERT: G 2355 ARG cc_start: 0.9080 (mtm180) cc_final: 0.8847 (mtm110) REVERT: G 3652 MET cc_start: 0.9276 (tpp) cc_final: 0.8637 (tpp) REVERT: G 3673 MET cc_start: 0.9179 (ttt) cc_final: 0.8639 (mtp) REVERT: G 3778 MET cc_start: 0.8634 (ppp) cc_final: 0.8371 (ppp) REVERT: G 3962 PHE cc_start: 0.9235 (m-80) cc_final: 0.8999 (m-10) REVERT: G 3968 TYR cc_start: 0.8704 (m-10) cc_final: 0.8139 (m-80) REVERT: G 4026 MET cc_start: 0.9348 (ttt) cc_final: 0.9042 (tmm) REVERT: G 4027 LEU cc_start: 0.9627 (mt) cc_final: 0.9220 (tp) REVERT: G 4034 ASN cc_start: 0.8084 (t160) cc_final: 0.7531 (t0) REVERT: G 4065 PHE cc_start: 0.8403 (m-80) cc_final: 0.8001 (m-80) REVERT: G 4094 GLN cc_start: 0.9230 (tp40) cc_final: 0.8790 (tm-30) REVERT: G 4146 LEU cc_start: 0.9588 (tp) cc_final: 0.9333 (tp) REVERT: G 4152 GLU cc_start: 0.8363 (mt-10) cc_final: 0.7623 (tt0) REVERT: G 4165 GLU cc_start: 0.9402 (tt0) cc_final: 0.8622 (tm-30) REVERT: G 4170 ILE cc_start: 0.9431 (mt) cc_final: 0.9097 (tp) REVERT: G 4578 LEU cc_start: 0.9492 (mt) cc_final: 0.9035 (tp) REVERT: G 4686 LEU cc_start: 0.9374 (tp) cc_final: 0.9118 (tt) REVERT: G 4800 LEU cc_start: 0.9454 (mp) cc_final: 0.9124 (tt) REVERT: G 4823 LEU cc_start: 0.9524 (mp) cc_final: 0.9220 (mp) REVERT: G 4869 GLU cc_start: 0.8242 (tp30) cc_final: 0.8016 (tm-30) REVERT: G 5013 MET cc_start: 0.9211 (mtp) cc_final: 0.8690 (mtm) REVERT: G 5030 LYS cc_start: 0.9322 (tttm) cc_final: 0.8909 (ttmm) REVERT: G 5031 GLN cc_start: 0.9098 (tp-100) cc_final: 0.8796 (tp40) REVERT: I 161 GLU cc_start: 0.9181 (mt-10) cc_final: 0.8844 (tm-30) REVERT: I 197 GLN cc_start: 0.8660 (mt0) cc_final: 0.8365 (mp10) REVERT: I 261 ARG cc_start: 0.7979 (ttt90) cc_final: 0.7659 (tpt-90) REVERT: I 334 MET cc_start: 0.7158 (mmm) cc_final: 0.6529 (mmm) REVERT: I 403 MET cc_start: 0.9289 (mtt) cc_final: 0.9057 (mtp) REVERT: I 483 MET cc_start: 0.8335 (mmp) cc_final: 0.8048 (mmm) REVERT: I 566 CYS cc_start: 0.9162 (m) cc_final: 0.8150 (m) REVERT: I 622 THR cc_start: 0.9316 (m) cc_final: 0.9099 (p) REVERT: I 911 HIS cc_start: 0.8979 (m-70) cc_final: 0.8021 (p90) REVERT: I 1600 LEU cc_start: 0.8612 (OUTLIER) cc_final: 0.7730 (pt) REVERT: I 1814 MET cc_start: 0.8537 (ttm) cc_final: 0.8261 (tmm) REVERT: I 1929 MET cc_start: 0.7789 (mtm) cc_final: 0.7475 (mtt) REVERT: I 1939 MET cc_start: 0.9089 (ttm) cc_final: 0.8779 (tpp) REVERT: I 2101 MET cc_start: 0.9061 (ttp) cc_final: 0.8787 (tmm) REVERT: I 2116 LEU cc_start: 0.9790 (tp) cc_final: 0.9472 (tp) REVERT: I 2355 ARG cc_start: 0.9129 (mtm180) cc_final: 0.8873 (mtm110) REVERT: I 2457 LEU cc_start: 0.9431 (mt) cc_final: 0.9186 (tp) REVERT: I 3652 MET cc_start: 0.9257 (tpp) cc_final: 0.8628 (tpp) REVERT: I 3673 MET cc_start: 0.9191 (ttt) cc_final: 0.8684 (mtp) REVERT: I 3778 MET cc_start: 0.8590 (ppp) cc_final: 0.8311 (ppp) REVERT: I 3805 LEU cc_start: 0.9496 (OUTLIER) cc_final: 0.9172 (pp) REVERT: I 3962 PHE cc_start: 0.9186 (m-80) cc_final: 0.8846 (m-10) REVERT: I 3965 LEU cc_start: 0.9732 (mt) cc_final: 0.9123 (tp) REVERT: I 3968 TYR cc_start: 0.8764 (m-10) cc_final: 0.8212 (m-80) REVERT: I 4027 LEU cc_start: 0.9574 (mt) cc_final: 0.9207 (tp) REVERT: I 4034 ASN cc_start: 0.8116 (t160) cc_final: 0.7530 (t0) REVERT: I 4056 GLU cc_start: 0.9191 (tp30) cc_final: 0.8854 (tp30) REVERT: I 4057 MET cc_start: 0.9493 (mtp) cc_final: 0.9170 (mtm) REVERT: I 4060 LYS cc_start: 0.9239 (tptt) cc_final: 0.9011 (tppt) REVERT: I 4064 MET cc_start: 0.9231 (mtm) cc_final: 0.8770 (mpp) REVERT: I 4065 PHE cc_start: 0.8398 (m-80) cc_final: 0.8004 (m-80) REVERT: I 4094 GLN cc_start: 0.9197 (tp40) cc_final: 0.8888 (tp40) REVERT: I 4130 ASN cc_start: 0.8993 (m-40) cc_final: 0.8770 (m-40) REVERT: I 4146 LEU cc_start: 0.9594 (tp) cc_final: 0.9307 (tp) REVERT: I 4152 GLU cc_start: 0.8311 (mt-10) cc_final: 0.7295 (tt0) REVERT: I 4184 MET cc_start: 0.8797 (tmm) cc_final: 0.8339 (tmm) REVERT: I 4221 VAL cc_start: 0.9716 (m) cc_final: 0.9499 (t) REVERT: I 4244 GLU cc_start: 0.8762 (tt0) cc_final: 0.8520 (tp30) REVERT: I 4578 LEU cc_start: 0.9484 (mt) cc_final: 0.9032 (tp) REVERT: I 4686 LEU cc_start: 0.9323 (tp) cc_final: 0.9077 (tt) REVERT: I 4741 LEU cc_start: 0.9472 (mt) cc_final: 0.9194 (tp) REVERT: I 4800 LEU cc_start: 0.9457 (mp) cc_final: 0.9130 (tt) REVERT: I 4823 LEU cc_start: 0.9521 (mp) cc_final: 0.9292 (mp) REVERT: I 4869 GLU cc_start: 0.8366 (tp30) cc_final: 0.8082 (tm-30) REVERT: I 5013 MET cc_start: 0.9246 (mtp) cc_final: 0.8754 (mtm) REVERT: I 5030 LYS cc_start: 0.9283 (tttm) cc_final: 0.8976 (ttmm) REVERT: E 161 GLU cc_start: 0.9159 (mt-10) cc_final: 0.8839 (tm-30) REVERT: E 334 MET cc_start: 0.7561 (mmm) cc_final: 0.7182 (mmm) REVERT: E 403 MET cc_start: 0.9304 (mtt) cc_final: 0.8996 (mtp) REVERT: E 483 MET cc_start: 0.8677 (mmp) cc_final: 0.8333 (mmm) REVERT: E 524 GLU cc_start: 0.9069 (tt0) cc_final: 0.8759 (tp30) REVERT: E 566 CYS cc_start: 0.9016 (m) cc_final: 0.8758 (m) REVERT: E 911 HIS cc_start: 0.8868 (m-70) cc_final: 0.7950 (p-80) REVERT: E 1600 LEU cc_start: 0.8368 (OUTLIER) cc_final: 0.7470 (pt) REVERT: E 1929 MET cc_start: 0.7864 (mtm) cc_final: 0.7550 (mtt) REVERT: E 2101 MET cc_start: 0.9085 (ttp) cc_final: 0.8799 (tmm) REVERT: E 2197 LEU cc_start: 0.9393 (tp) cc_final: 0.9178 (tp) REVERT: E 2334 PHE cc_start: 0.8876 (t80) cc_final: 0.8663 (p90) REVERT: E 2355 ARG cc_start: 0.9092 (mtm180) cc_final: 0.8851 (mtm110) REVERT: E 2457 LEU cc_start: 0.9454 (mt) cc_final: 0.9185 (tt) REVERT: E 3652 MET cc_start: 0.9208 (tpp) cc_final: 0.8455 (tpp) REVERT: E 3673 MET cc_start: 0.9225 (ttt) cc_final: 0.8744 (ttp) REVERT: E 3778 MET cc_start: 0.8636 (ppp) cc_final: 0.8327 (ppp) REVERT: E 3805 LEU cc_start: 0.9561 (OUTLIER) cc_final: 0.9320 (pp) REVERT: E 3968 TYR cc_start: 0.8731 (m-10) cc_final: 0.8174 (m-80) REVERT: E 4018 ASP cc_start: 0.9414 (m-30) cc_final: 0.9035 (m-30) REVERT: E 4021 LYS cc_start: 0.9305 (ttpt) cc_final: 0.8995 (pttp) REVERT: E 4027 LEU cc_start: 0.9585 (mt) cc_final: 0.9291 (tp) REVERT: E 4034 ASN cc_start: 0.8165 (t160) cc_final: 0.7547 (t0) REVERT: E 4056 GLU cc_start: 0.9186 (tp30) cc_final: 0.8959 (tp30) REVERT: E 4057 MET cc_start: 0.9496 (mtp) cc_final: 0.9190 (mtm) REVERT: E 4064 MET cc_start: 0.9266 (mtm) cc_final: 0.9020 (mtm) REVERT: E 4065 PHE cc_start: 0.8458 (m-80) cc_final: 0.8017 (m-80) REVERT: E 4094 GLN cc_start: 0.9170 (tp40) cc_final: 0.8870 (tm-30) REVERT: E 4146 LEU cc_start: 0.9567 (tp) cc_final: 0.9336 (tp) REVERT: E 4152 GLU cc_start: 0.8302 (mt-10) cc_final: 0.7872 (tt0) REVERT: E 4170 ILE cc_start: 0.9316 (mt) cc_final: 0.9082 (tp) REVERT: E 4184 MET cc_start: 0.8731 (tmm) cc_final: 0.8396 (tmm) REVERT: E 4244 GLU cc_start: 0.8808 (tt0) cc_final: 0.8528 (tp30) REVERT: E 4578 LEU cc_start: 0.9482 (mt) cc_final: 0.8901 (mm) REVERT: E 4686 LEU cc_start: 0.9377 (tp) cc_final: 0.9118 (tt) REVERT: E 4800 LEU cc_start: 0.9459 (mp) cc_final: 0.9119 (tt) REVERT: E 4869 GLU cc_start: 0.8289 (tp30) cc_final: 0.8034 (tm-30) REVERT: E 5013 MET cc_start: 0.9188 (mtp) cc_final: 0.8681 (mtm) REVERT: E 5030 LYS cc_start: 0.9318 (tttm) cc_final: 0.8968 (ttmm) outliers start: 56 outliers final: 24 residues processed: 2100 average time/residue: 1.0313 time to fit residues: 3745.0558 Evaluate side-chains 1153 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 1123 time to evaluate : 8.896 ------------------------------------------------------------------------------- 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: 9.9990 chunk 30 optimal weight: 30.0000 chunk 16 optimal weight: 6.9990 chunk 10 optimal weight: 30.0000 chunk 20 optimal weight: 30.0000 chunk 31 optimal weight: 0.0040 chunk 12 optimal weight: 20.0000 chunk 19 optimal weight: 0.0060 chunk 23 optimal weight: 9.9990 chunk 36 optimal weight: 6.9990 chunk 11 optimal weight: 4.9990 overall best weight: 3.8014 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 43 ASN F 87 HIS A 43 ASN A 87 HIS H 32 ASN H 43 ASN H 87 HIS J 43 ASN J 87 HIS B 57 ASN B 71 GLN ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 224 HIS ** B 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 379 HIS B 413 GLN ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 725 HIS B 797 HIS B 838 HIS B1598 GLN B1679 ASN B1719 HIS ** B1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1775 HIS B1972 ASN B2011 HIS B2095 GLN ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2349 ASN B2884 ASN B3771 HIS B3809 ASN B3830 GLN ** B3889 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3960 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4054 ASN ** B4130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4142 ASN B4806 ASN B4833 ASN B4864 ASN ** B4933 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B5003 HIS B5015 GLN G 57 ASN G 71 GLN ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 224 HIS ** G 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 379 HIS G 413 GLN ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 725 HIS G 797 HIS G 838 HIS G 921 ASN G1158 ASN G1598 GLN G1679 ASN G1719 HIS ** G1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1775 HIS G1972 ASN G2011 HIS ** G2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G2095 GLN ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G2349 ASN G2884 ASN G3771 HIS G3809 ASN G3830 GLN ** G3889 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3960 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G4054 ASN ** G4109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4142 ASN ** G4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G4806 ASN G4833 ASN G4864 ASN ** G4933 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G5003 HIS G5015 GLN I 57 ASN I 71 GLN ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 224 HIS ** I 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 379 HIS I 413 GLN ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 725 HIS I 797 HIS I 838 HIS I1158 ASN I1598 GLN I1679 ASN I1719 HIS ** I1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1775 HIS ** I1972 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I2011 HIS ** I2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I2095 GLN ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I2349 ASN I2884 ASN I3700 GLN I3771 HIS I3809 ASN I3830 GLN ** I3889 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3960 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4054 ASN I4142 ASN I4806 ASN I4833 ASN I4864 ASN ** I4933 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I5003 HIS I5015 GLN E 57 ASN E 71 GLN ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 224 HIS ** E 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 379 HIS E 413 GLN ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 725 HIS E 797 HIS E 838 HIS E1158 ASN E1598 GLN E1679 ASN E1719 HIS ** E1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1775 HIS ** E1972 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E2011 HIS ** E2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E2095 GLN ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E2884 ASN E3771 HIS E3809 ASN E3830 GLN ** E3889 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3960 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E4054 ASN ** E4130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E4142 ASN E4691 GLN E4806 ASN E4833 ASN E4864 ASN E4933 GLN ** E4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E5003 HIS E5015 GLN Total number of N/Q/H flips: 121 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7952 moved from start: 0.2431 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.065 123720 Z= 0.236 Angle : 0.691 11.420 168736 Z= 0.359 Chirality : 0.039 0.244 19720 Planarity : 0.006 0.087 22200 Dihedral : 6.347 67.219 18292 Min Nonbonded Distance : 2.037 Molprobity Statistics. All-atom Clashscore : 12.76 Ramachandran Plot: Outliers : 0.15 % Allowed : 10.43 % Favored : 89.42 % Rotamer: Outliers : 0.06 % Allowed : 2.75 % Favored : 97.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 2.44 % Twisted General : 0.16 % 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: -3.15 (0.07), residues: 13356 helix: -1.36 (0.06), residues: 5980 sheet: -2.05 (0.14), residues: 1232 loop : -2.84 (0.07), residues: 6144 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP B 200 HIS 0.013 0.001 HIS B4978 PHE 0.031 0.002 PHE I1748 TYR 0.025 0.002 TYR H 82 ARG 0.008 0.001 ARG I 728 *********************** 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 1364 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 1358 time to evaluate : 9.047 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: F 40 ARG cc_start: 0.9080 (mmm160) cc_final: 0.8678 (tpp80) REVERT: F 73 LYS cc_start: 0.9335 (tmmt) cc_final: 0.8934 (tmtt) REVERT: A 40 ARG cc_start: 0.9183 (mmm160) cc_final: 0.8720 (tpp80) REVERT: A 73 LYS cc_start: 0.9309 (tmmt) cc_final: 0.8914 (tmtt) REVERT: H 40 ARG cc_start: 0.9158 (mmm160) cc_final: 0.8803 (ttm-80) REVERT: H 73 LYS cc_start: 0.9366 (tmmt) cc_final: 0.8964 (tmtt) REVERT: J 40 ARG cc_start: 0.9035 (mmm160) cc_final: 0.8608 (tpp80) REVERT: J 73 LYS cc_start: 0.9307 (tmmt) cc_final: 0.8945 (tmtt) REVERT: B 78 LEU cc_start: 0.9538 (pp) cc_final: 0.9332 (mm) REVERT: B 116 MET cc_start: 0.9230 (mtm) cc_final: 0.8570 (mmm) REVERT: B 196 MET cc_start: 0.8967 (tpt) cc_final: 0.8533 (tpp) REVERT: B 197 GLN cc_start: 0.9017 (mt0) cc_final: 0.8727 (mp10) REVERT: B 199 LEU cc_start: 0.9487 (mt) cc_final: 0.9266 (tt) REVERT: B 202 MET cc_start: 0.8752 (mmp) cc_final: 0.8474 (mmp) REVERT: B 334 MET cc_start: 0.7832 (mmm) cc_final: 0.7236 (mmm) REVERT: B 403 MET cc_start: 0.9474 (mtt) cc_final: 0.9061 (mtp) REVERT: B 462 GLU cc_start: 0.8960 (pp20) cc_final: 0.8718 (mp0) REVERT: B 483 MET cc_start: 0.8540 (mmp) cc_final: 0.8190 (mmm) REVERT: B 911 HIS cc_start: 0.8761 (m-70) cc_final: 0.7782 (p-80) REVERT: B 924 MET cc_start: 0.8808 (ptm) cc_final: 0.8545 (ppp) REVERT: B 941 MET cc_start: 0.7582 (mtt) cc_final: 0.7357 (mmm) REVERT: B 961 MET cc_start: 0.6518 (mmp) cc_final: 0.5298 (mmm) REVERT: B 1601 MET cc_start: 0.9269 (mpp) cc_final: 0.8902 (mpp) REVERT: B 1608 MET cc_start: 0.8071 (tmm) cc_final: 0.7488 (tmm) REVERT: B 2101 MET cc_start: 0.9255 (ttp) cc_final: 0.8955 (tmm) REVERT: B 2116 LEU cc_start: 0.9762 (tp) cc_final: 0.9525 (tp) REVERT: B 2120 MET cc_start: 0.9254 (mtp) cc_final: 0.9016 (mtp) REVERT: B 2198 MET cc_start: 0.9401 (mpp) cc_final: 0.8613 (mpp) REVERT: B 2211 MET cc_start: 0.9589 (ttt) cc_final: 0.9088 (tmm) REVERT: B 2292 GLU cc_start: 0.8756 (tp30) cc_final: 0.8288 (tp30) REVERT: B 3652 MET cc_start: 0.9321 (tpp) cc_final: 0.8698 (tpp) REVERT: B 3673 MET cc_start: 0.9273 (ttt) cc_final: 0.8847 (ttp) REVERT: B 3723 MET cc_start: 0.9188 (mmm) cc_final: 0.8933 (mmm) REVERT: B 3778 MET cc_start: 0.8882 (ppp) cc_final: 0.8612 (ppp) REVERT: B 3804 ILE cc_start: 0.9372 (mm) cc_final: 0.9157 (mm) REVERT: B 3962 PHE cc_start: 0.9538 (m-80) cc_final: 0.9253 (m-10) REVERT: B 3965 LEU cc_start: 0.9741 (mt) cc_final: 0.9041 (tp) REVERT: B 3968 TYR cc_start: 0.8802 (m-10) cc_final: 0.8522 (m-80) REVERT: B 3984 ARG cc_start: 0.8906 (ptt180) cc_final: 0.8607 (ttp80) REVERT: B 4021 LYS cc_start: 0.9506 (ttpt) cc_final: 0.8972 (mtmm) REVERT: B 4026 MET cc_start: 0.9400 (ttt) cc_final: 0.8993 (tmm) REVERT: B 4027 LEU cc_start: 0.9641 (mt) cc_final: 0.9214 (mt) REVERT: B 4030 LEU cc_start: 0.9598 (mt) cc_final: 0.9109 (mt) REVERT: B 4044 MET cc_start: 0.9423 (mmp) cc_final: 0.9223 (mmm) REVERT: B 4056 GLU cc_start: 0.9059 (tm-30) cc_final: 0.8820 (tm-30) REVERT: B 4057 MET cc_start: 0.8977 (mtm) cc_final: 0.8408 (mtm) REVERT: B 4075 GLU cc_start: 0.8974 (mm-30) cc_final: 0.8680 (pm20) REVERT: B 4094 GLN cc_start: 0.9076 (tp40) cc_final: 0.8670 (tm-30) REVERT: B 4139 ILE cc_start: 0.9090 (tp) cc_final: 0.8581 (tp) REVERT: B 4152 GLU cc_start: 0.8407 (mt-10) cc_final: 0.8141 (tt0) REVERT: B 4170 ILE cc_start: 0.9509 (mt) cc_final: 0.9069 (tp) REVERT: B 4193 ILE cc_start: 0.9477 (mt) cc_final: 0.9245 (pt) REVERT: B 4578 LEU cc_start: 0.9516 (mt) cc_final: 0.9032 (tt) REVERT: B 4686 LEU cc_start: 0.9334 (tp) cc_final: 0.9113 (tt) REVERT: B 4743 MET cc_start: 0.7674 (mmt) cc_final: 0.7414 (mmt) REVERT: B 4823 LEU cc_start: 0.9301 (mp) cc_final: 0.8952 (mp) REVERT: B 4880 MET cc_start: 0.8740 (mmm) cc_final: 0.8431 (mmm) REVERT: B 4989 MET cc_start: 0.8263 (tpt) cc_final: 0.8022 (mmm) REVERT: G 78 LEU cc_start: 0.9513 (pp) cc_final: 0.9297 (mm) REVERT: G 116 MET cc_start: 0.9312 (mtm) cc_final: 0.8788 (mmm) REVERT: G 196 MET cc_start: 0.9033 (tpt) cc_final: 0.8538 (tpp) REVERT: G 197 GLN cc_start: 0.8828 (mt0) cc_final: 0.8603 (mp10) REVERT: G 199 LEU cc_start: 0.9414 (mt) cc_final: 0.9116 (tt) REVERT: G 334 MET cc_start: 0.7752 (mmm) cc_final: 0.7428 (mmm) REVERT: G 403 MET cc_start: 0.9464 (mtt) cc_final: 0.9073 (mtp) REVERT: G 462 GLU cc_start: 0.8996 (pp20) cc_final: 0.8763 (mp0) REVERT: G 464 LYS cc_start: 0.9400 (ttmt) cc_final: 0.9151 (mtpp) REVERT: G 483 MET cc_start: 0.8648 (mmp) cc_final: 0.8335 (mmm) REVERT: G 911 HIS cc_start: 0.8948 (m-70) cc_final: 0.8052 (p-80) REVERT: G 1601 MET cc_start: 0.9303 (mpp) cc_final: 0.8995 (mpp) REVERT: G 1608 MET cc_start: 0.8048 (tmm) cc_final: 0.7516 (tmm) REVERT: G 1685 LEU cc_start: 0.9726 (tp) cc_final: 0.9522 (tp) REVERT: G 1865 MET cc_start: 0.8983 (mpp) cc_final: 0.8749 (mpp) REVERT: G 2101 MET cc_start: 0.9255 (ttp) cc_final: 0.8983 (tmm) REVERT: G 2116 LEU cc_start: 0.9786 (tp) cc_final: 0.9580 (tp) REVERT: G 2197 LEU cc_start: 0.9446 (tp) cc_final: 0.9150 (tt) REVERT: G 2198 MET cc_start: 0.9308 (mpp) cc_final: 0.8950 (mpp) REVERT: G 2211 MET cc_start: 0.9553 (ttt) cc_final: 0.9074 (tmm) REVERT: G 3652 MET cc_start: 0.9362 (tpp) cc_final: 0.9062 (tpp) REVERT: G 3673 MET cc_start: 0.9297 (ttt) cc_final: 0.8769 (ttp) REVERT: G 3717 ASP cc_start: 0.8444 (p0) cc_final: 0.7953 (p0) REVERT: G 3723 MET cc_start: 0.9229 (mmm) cc_final: 0.9016 (mmm) REVERT: G 3778 MET cc_start: 0.8762 (ppp) cc_final: 0.8508 (ppp) REVERT: G 3804 ILE cc_start: 0.9377 (mm) cc_final: 0.9095 (mm) REVERT: G 3843 ASP cc_start: 0.9039 (t0) cc_final: 0.8771 (t0) REVERT: G 3968 TYR cc_start: 0.8788 (m-10) cc_final: 0.8486 (m-10) REVERT: G 3984 ARG cc_start: 0.8812 (ptt180) cc_final: 0.8553 (ttp80) REVERT: G 4021 LYS cc_start: 0.9486 (ttpt) cc_final: 0.8890 (mtmm) REVERT: G 4027 LEU cc_start: 0.9598 (mt) cc_final: 0.9369 (tp) REVERT: G 4034 ASN cc_start: 0.8122 (t0) cc_final: 0.7779 (t0) REVERT: G 4062 PHE cc_start: 0.9211 (m-80) cc_final: 0.8982 (m-10) REVERT: G 4065 PHE cc_start: 0.8232 (m-80) cc_final: 0.7631 (m-80) REVERT: G 4094 GLN cc_start: 0.9109 (tp40) cc_final: 0.8892 (tm-30) REVERT: G 4139 ILE cc_start: 0.8875 (tp) cc_final: 0.8417 (pt) REVERT: G 4152 GLU cc_start: 0.8268 (mt-10) cc_final: 0.7874 (tt0) REVERT: G 4170 ILE cc_start: 0.9524 (mt) cc_final: 0.9016 (tp) REVERT: G 4184 MET cc_start: 0.8646 (tmm) cc_final: 0.7933 (tmm) REVERT: G 4578 LEU cc_start: 0.9471 (mt) cc_final: 0.9121 (tp) REVERT: G 4823 LEU cc_start: 0.9322 (mp) cc_final: 0.8982 (mp) REVERT: G 4989 MET cc_start: 0.8189 (tpt) cc_final: 0.7946 (mmm) REVERT: G 5013 MET cc_start: 0.8928 (mtp) cc_final: 0.8065 (ttp) REVERT: I 78 LEU cc_start: 0.9471 (pp) cc_final: 0.9211 (mm) REVERT: I 116 MET cc_start: 0.9446 (mtm) cc_final: 0.9020 (mmm) REVERT: I 196 MET cc_start: 0.9100 (tpt) cc_final: 0.8471 (tpp) REVERT: I 197 GLN cc_start: 0.8707 (mt0) cc_final: 0.8433 (mp10) REVERT: I 199 LEU cc_start: 0.9305 (mt) cc_final: 0.9056 (tt) REVERT: I 334 MET cc_start: 0.7324 (mmm) cc_final: 0.7060 (mmm) REVERT: I 403 MET cc_start: 0.9318 (mtt) cc_final: 0.9025 (mtp) REVERT: I 462 GLU cc_start: 0.9118 (pp20) cc_final: 0.8796 (mp0) REVERT: I 483 MET cc_start: 0.8460 (mmp) cc_final: 0.8194 (mmm) REVERT: I 911 HIS cc_start: 0.9065 (m-70) cc_final: 0.8056 (p90) REVERT: I 1601 MET cc_start: 0.9308 (mpp) cc_final: 0.8911 (mpp) REVERT: I 1608 MET cc_start: 0.8177 (tmm) cc_final: 0.7608 (tmm) REVERT: I 1685 LEU cc_start: 0.9749 (tp) cc_final: 0.9533 (tp) REVERT: I 1748 PHE cc_start: 0.8657 (p90) cc_final: 0.8375 (p90) REVERT: I 1865 MET cc_start: 0.8968 (mpp) cc_final: 0.8759 (mpp) REVERT: I 2101 MET cc_start: 0.9250 (ttp) cc_final: 0.8998 (tmm) REVERT: I 2116 LEU cc_start: 0.9772 (tp) cc_final: 0.9318 (tp) REVERT: I 2120 MET cc_start: 0.9307 (mtp) cc_final: 0.8963 (mtp) REVERT: I 2197 LEU cc_start: 0.9466 (tp) cc_final: 0.9143 (tt) REVERT: I 2198 MET cc_start: 0.9283 (mpp) cc_final: 0.8950 (mpp) REVERT: I 2457 LEU cc_start: 0.9417 (mt) cc_final: 0.9197 (tt) REVERT: I 3652 MET cc_start: 0.9389 (tpp) cc_final: 0.9059 (tpp) REVERT: I 3673 MET cc_start: 0.9300 (ttt) cc_final: 0.8735 (ttp) REVERT: I 3717 ASP cc_start: 0.8394 (p0) cc_final: 0.7847 (p0) REVERT: I 3778 MET cc_start: 0.8669 (ppp) cc_final: 0.8456 (ppp) REVERT: I 3804 ILE cc_start: 0.9329 (mm) cc_final: 0.9055 (mm) REVERT: I 3843 ASP cc_start: 0.8830 (t0) cc_final: 0.8542 (t0) REVERT: I 3968 TYR cc_start: 0.8731 (m-10) cc_final: 0.8506 (m-80) REVERT: I 4034 ASN cc_start: 0.8132 (t0) cc_final: 0.7743 (t0) REVERT: I 4065 PHE cc_start: 0.8217 (m-80) cc_final: 0.7738 (m-80) REVERT: I 4094 GLN cc_start: 0.9103 (tp40) cc_final: 0.8896 (tm-30) REVERT: I 4152 GLU cc_start: 0.8520 (mt-10) cc_final: 0.8109 (tt0) REVERT: I 4207 MET cc_start: 0.9019 (tpp) cc_final: 0.8738 (tpp) REVERT: I 4244 GLU cc_start: 0.9005 (tt0) cc_final: 0.8472 (tp30) REVERT: I 4578 LEU cc_start: 0.9558 (mt) cc_final: 0.9249 (tp) REVERT: I 4743 MET cc_start: 0.7756 (mmt) cc_final: 0.7432 (mmt) REVERT: I 4843 LEU cc_start: 0.9646 (tt) cc_final: 0.9163 (mm) REVERT: I 4924 VAL cc_start: 0.9616 (m) cc_final: 0.9407 (p) REVERT: I 5002 GLU cc_start: 0.8892 (mp0) cc_final: 0.8594 (mp0) REVERT: I 5013 MET cc_start: 0.8920 (mtp) cc_final: 0.8116 (ttp) REVERT: E 78 LEU cc_start: 0.9497 (pp) cc_final: 0.9212 (mm) REVERT: E 116 MET cc_start: 0.9405 (mtm) cc_final: 0.8908 (mmm) REVERT: E 196 MET cc_start: 0.8963 (tpt) cc_final: 0.8555 (tpp) REVERT: E 199 LEU cc_start: 0.9316 (mt) cc_final: 0.9096 (tt) REVERT: E 334 MET cc_start: 0.7721 (mmm) cc_final: 0.7379 (mmm) REVERT: E 403 MET cc_start: 0.9450 (mtt) cc_final: 0.9046 (mtp) REVERT: E 463 GLU cc_start: 0.9001 (tp30) cc_final: 0.8718 (tp30) REVERT: E 483 MET cc_start: 0.8584 (mmp) cc_final: 0.8270 (mmm) REVERT: E 911 HIS cc_start: 0.8973 (m-70) cc_final: 0.8082 (p90) REVERT: E 1601 MET cc_start: 0.9317 (mpp) cc_final: 0.8998 (mpp) REVERT: E 1608 MET cc_start: 0.7978 (tmm) cc_final: 0.7478 (tmm) REVERT: E 1685 LEU cc_start: 0.9694 (tp) cc_final: 0.9461 (tp) REVERT: E 1748 PHE cc_start: 0.8662 (p90) cc_final: 0.8377 (p90) REVERT: E 2101 MET cc_start: 0.9239 (ttp) cc_final: 0.8982 (tmm) REVERT: E 2116 LEU cc_start: 0.9759 (tp) cc_final: 0.9502 (tp) REVERT: E 2120 MET cc_start: 0.9383 (mtp) cc_final: 0.9075 (mtp) REVERT: E 2197 LEU cc_start: 0.9304 (tp) cc_final: 0.9041 (tt) REVERT: E 2198 MET cc_start: 0.9284 (mpp) cc_final: 0.8973 (mpp) REVERT: E 2211 MET cc_start: 0.9471 (ttt) cc_final: 0.9094 (tmm) REVERT: E 2355 ARG cc_start: 0.9086 (mtm180) cc_final: 0.8842 (mtm-85) REVERT: E 2457 LEU cc_start: 0.9432 (mt) cc_final: 0.9166 (tt) REVERT: E 3652 MET cc_start: 0.9323 (tpp) cc_final: 0.8969 (tpp) REVERT: E 3673 MET cc_start: 0.9282 (ttt) cc_final: 0.8672 (ttp) REVERT: E 3778 MET cc_start: 0.8740 (ppp) cc_final: 0.8526 (ppp) REVERT: E 3804 ILE cc_start: 0.9354 (mm) cc_final: 0.9087 (mm) REVERT: E 3843 ASP cc_start: 0.8876 (t0) cc_final: 0.8580 (t0) REVERT: E 3968 TYR cc_start: 0.8704 (m-10) cc_final: 0.8465 (m-80) REVERT: E 4023 MET cc_start: 0.9153 (tmm) cc_final: 0.8760 (tmm) REVERT: E 4027 LEU cc_start: 0.9419 (mt) cc_final: 0.9098 (mt) REVERT: E 4034 ASN cc_start: 0.8119 (t0) cc_final: 0.7730 (t0) REVERT: E 4058 ILE cc_start: 0.9624 (pt) cc_final: 0.9334 (mm) REVERT: E 4062 PHE cc_start: 0.9218 (m-10) cc_final: 0.8928 (m-10) REVERT: E 4065 PHE cc_start: 0.8324 (m-80) cc_final: 0.7830 (m-80) REVERT: E 4094 GLN cc_start: 0.9129 (tp40) cc_final: 0.8928 (tm-30) REVERT: E 4165 GLU cc_start: 0.9196 (OUTLIER) cc_final: 0.8971 (pp20) REVERT: E 4170 ILE cc_start: 0.9565 (mt) cc_final: 0.9137 (tp) REVERT: E 4244 GLU cc_start: 0.9053 (tt0) cc_final: 0.8492 (tp30) REVERT: E 4796 MET cc_start: 0.8952 (tpp) cc_final: 0.8743 (tpt) REVERT: E 4843 LEU cc_start: 0.9642 (tt) cc_final: 0.9173 (mm) REVERT: E 4924 VAL cc_start: 0.9625 (m) cc_final: 0.9411 (p) REVERT: E 5002 GLU cc_start: 0.8892 (mp0) cc_final: 0.8585 (mp0) REVERT: E 5013 MET cc_start: 0.8995 (mtp) cc_final: 0.8157 (ttp) outliers start: 6 outliers final: 0 residues processed: 1360 average time/residue: 0.9840 time to fit residues: 2343.3647 Evaluate side-chains 969 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 968 time to evaluate : 9.261 ------------------------------------------------------------------------------- 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: 30.0000 chunk 24 optimal weight: 5.9990 chunk 10 optimal weight: 30.0000 chunk 36 optimal weight: 4.9990 chunk 39 optimal weight: 4.9990 chunk 32 optimal weight: 7.9990 chunk 12 optimal weight: 20.0000 chunk 29 optimal weight: 10.0000 chunk 35 optimal weight: 0.5980 chunk 27 optimal weight: 8.9990 chunk 18 optimal weight: 20.0000 overall best weight: 4.9188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 383 HIS B 399 GLN B 413 GLN ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1158 ASN ** B1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1972 ASN B2005 GLN ** B2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B2095 GLN B2127 GLN B3781 GLN ** B3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4153 HIS B4864 ASN ** B4933 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5031 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 399 GLN G 413 GLN ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1972 ASN G2005 GLN ** G2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G2095 GLN G2127 GLN G2931 GLN G3781 GLN G3830 GLN ** G4109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4153 HIS ** G4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G4728 HIS G4864 ASN ** G4933 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 383 HIS I 399 GLN I 413 GLN ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1972 ASN I2005 GLN I2007 ASN ** I2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I2095 GLN I2127 GLN I3781 GLN I3830 GLN ** I4130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I4153 HIS ** I4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4864 ASN ** I4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 383 HIS E 399 GLN E 413 GLN ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1928 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1972 ASN E2005 GLN E2007 ASN ** E2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E2095 GLN E2127 GLN E2349 ASN E3781 GLN ** E4130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E4153 HIS ** E4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E4728 HIS E4864 ASN ** E4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 48 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8010 moved from start: 0.3199 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.146 123720 Z= 0.275 Angle : 0.691 11.798 168736 Z= 0.355 Chirality : 0.040 0.520 19720 Planarity : 0.005 0.083 22200 Dihedral : 6.264 76.907 18292 Min Nonbonded Distance : 2.068 Molprobity Statistics. All-atom Clashscore : 15.40 Ramachandran Plot: Outliers : 0.12 % Allowed : 11.32 % Favored : 88.56 % Rotamer: Outliers : 0.07 % Allowed : 3.26 % Favored : 96.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 1.83 % Twisted General : 0.16 % 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: -2.40 (0.07), residues: 13356 helix: -0.51 (0.06), residues: 5964 sheet: -2.01 (0.13), residues: 1308 loop : -2.63 (0.08), residues: 6084 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP I2105 HIS 0.011 0.001 HIS I4978 PHE 0.024 0.002 PHE I1748 TYR 0.030 0.002 TYR B4177 ARG 0.052 0.001 ARG I4085 *********************** 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 1147 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 1140 time to evaluate : 9.000 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 73 LYS cc_start: 0.9413 (tmmt) cc_final: 0.9207 (tmtt) REVERT: A 73 LYS cc_start: 0.9377 (tmmt) cc_final: 0.9176 (tmtt) REVERT: H 73 LYS cc_start: 0.9450 (tmmt) cc_final: 0.9242 (tmtt) REVERT: J 29 MET cc_start: 0.9094 (tpp) cc_final: 0.8791 (tpp) REVERT: B 78 LEU cc_start: 0.9525 (pp) cc_final: 0.9280 (mm) REVERT: B 116 MET cc_start: 0.9115 (mtm) cc_final: 0.8674 (mmm) REVERT: B 150 MET cc_start: 0.8849 (tpp) cc_final: 0.8564 (tpt) REVERT: B 196 MET cc_start: 0.8830 (tpt) cc_final: 0.8486 (tpp) REVERT: B 199 LEU cc_start: 0.9506 (mt) cc_final: 0.9283 (tt) REVERT: B 202 MET cc_start: 0.8885 (mmp) cc_final: 0.8666 (mmp) REVERT: B 334 MET cc_start: 0.7626 (mmm) cc_final: 0.7044 (mmm) REVERT: B 403 MET cc_start: 0.9466 (mtt) cc_final: 0.9124 (mtp) REVERT: B 467 LYS cc_start: 0.9796 (mmpt) cc_final: 0.9582 (mmmt) REVERT: B 483 MET cc_start: 0.8550 (mmp) cc_final: 0.8236 (mmm) REVERT: B 911 HIS cc_start: 0.8737 (m-70) cc_final: 0.7640 (p-80) REVERT: B 961 MET cc_start: 0.6860 (mmp) cc_final: 0.5661 (mmm) REVERT: B 1186 ASP cc_start: 0.8751 (m-30) cc_final: 0.8472 (m-30) REVERT: B 1601 MET cc_start: 0.9247 (mpp) cc_final: 0.8946 (mmt) REVERT: B 1608 MET cc_start: 0.8055 (tmm) cc_final: 0.7535 (tmm) REVERT: B 1745 ILE cc_start: 0.7362 (OUTLIER) cc_final: 0.6859 (mp) REVERT: B 1865 MET cc_start: 0.9001 (mpp) cc_final: 0.8792 (mpp) REVERT: B 2101 MET cc_start: 0.9247 (ttp) cc_final: 0.8967 (tmm) REVERT: B 2116 LEU cc_start: 0.9764 (tp) cc_final: 0.9522 (tp) REVERT: B 2186 MET cc_start: 0.8552 (mmp) cc_final: 0.8111 (mmm) REVERT: B 2198 MET cc_start: 0.9168 (mpp) cc_final: 0.8736 (mpp) REVERT: B 2211 MET cc_start: 0.9566 (ttt) cc_final: 0.9121 (tmm) REVERT: B 2292 GLU cc_start: 0.8974 (tp30) cc_final: 0.8486 (tp30) REVERT: B 3652 MET cc_start: 0.9282 (tpp) cc_final: 0.8222 (tpp) REVERT: B 3673 MET cc_start: 0.9265 (ttt) cc_final: 0.8992 (ttp) REVERT: B 3778 MET cc_start: 0.8887 (ppp) cc_final: 0.8268 (ppp) REVERT: B 3804 ILE cc_start: 0.9386 (mm) cc_final: 0.9113 (mm) REVERT: B 3965 LEU cc_start: 0.9731 (mt) cc_final: 0.9156 (tp) REVERT: B 3968 TYR cc_start: 0.8820 (m-10) cc_final: 0.8302 (m-80) REVERT: B 3984 ARG cc_start: 0.8934 (ptt180) cc_final: 0.8584 (ttp80) REVERT: B 4023 MET cc_start: 0.8974 (ttt) cc_final: 0.8687 (tmm) REVERT: B 4026 MET cc_start: 0.9389 (ttt) cc_final: 0.9027 (tmm) REVERT: B 4027 LEU cc_start: 0.9762 (mt) cc_final: 0.8821 (mt) REVERT: B 4030 LEU cc_start: 0.9592 (mt) cc_final: 0.9138 (mt) REVERT: B 4044 MET cc_start: 0.9455 (mmp) cc_final: 0.9237 (mmm) REVERT: B 4056 GLU cc_start: 0.9140 (tm-30) cc_final: 0.8926 (tm-30) REVERT: B 4057 MET cc_start: 0.9071 (mtm) cc_final: 0.8485 (mtm) REVERT: B 4075 GLU cc_start: 0.8956 (mm-30) cc_final: 0.8647 (pm20) REVERT: B 4094 GLN cc_start: 0.9029 (tp40) cc_final: 0.8687 (tm-30) REVERT: B 4152 GLU cc_start: 0.8533 (mt-10) cc_final: 0.7963 (tt0) REVERT: B 4184 MET cc_start: 0.9242 (tmm) cc_final: 0.8676 (tmm) REVERT: B 4578 LEU cc_start: 0.9552 (mt) cc_final: 0.9315 (tp) REVERT: B 4823 LEU cc_start: 0.9336 (mp) cc_final: 0.8973 (mp) REVERT: B 4989 MET cc_start: 0.8362 (tpt) cc_final: 0.8018 (mmm) REVERT: B 5013 MET cc_start: 0.9207 (mtp) cc_final: 0.8949 (mtm) REVERT: G 78 LEU cc_start: 0.9561 (pp) cc_final: 0.9354 (mm) REVERT: G 116 MET cc_start: 0.9303 (mtm) cc_final: 0.8895 (mmm) REVERT: G 150 MET cc_start: 0.8835 (tpp) cc_final: 0.8575 (tpt) REVERT: G 196 MET cc_start: 0.8832 (tpt) cc_final: 0.8224 (tpp) REVERT: G 197 GLN cc_start: 0.8935 (mt0) cc_final: 0.8695 (mp10) REVERT: G 199 LEU cc_start: 0.9435 (mt) cc_final: 0.9180 (tt) REVERT: G 334 MET cc_start: 0.7850 (mmm) cc_final: 0.7531 (mmm) REVERT: G 403 MET cc_start: 0.9465 (mtt) cc_final: 0.9101 (mtp) REVERT: G 483 MET cc_start: 0.8551 (mmp) cc_final: 0.8286 (mmm) REVERT: G 911 HIS cc_start: 0.8948 (m-70) cc_final: 0.7934 (p-80) REVERT: G 1601 MET cc_start: 0.9280 (mpp) cc_final: 0.9000 (mmt) REVERT: G 1608 MET cc_start: 0.8023 (tmm) cc_final: 0.7535 (tmm) REVERT: G 1944 GLU cc_start: 0.8888 (tm-30) cc_final: 0.8673 (tm-30) REVERT: G 2101 MET cc_start: 0.9248 (ttp) cc_final: 0.9023 (tmm) REVERT: G 2120 MET cc_start: 0.9320 (mtp) cc_final: 0.9094 (mtp) REVERT: G 2186 MET cc_start: 0.8458 (mmp) cc_final: 0.8134 (mmm) REVERT: G 2198 MET cc_start: 0.9394 (mpp) cc_final: 0.8887 (mpp) REVERT: G 2203 MET cc_start: 0.8647 (tmm) cc_final: 0.8319 (tmm) REVERT: G 2211 MET cc_start: 0.9531 (ttt) cc_final: 0.9111 (tmm) REVERT: G 2292 GLU cc_start: 0.8802 (tp30) cc_final: 0.8502 (tp30) REVERT: G 2347 GLU cc_start: 0.8683 (pp20) cc_final: 0.7532 (pm20) REVERT: G 3652 MET cc_start: 0.9339 (tpp) cc_final: 0.8622 (tpp) REVERT: G 3673 MET cc_start: 0.9210 (ttt) cc_final: 0.8819 (ttp) REVERT: G 3778 MET cc_start: 0.8786 (ppp) cc_final: 0.8452 (ppp) REVERT: G 3804 ILE cc_start: 0.9395 (mm) cc_final: 0.9137 (mm) REVERT: G 3836 MET cc_start: 0.9276 (mmm) cc_final: 0.8906 (mmm) REVERT: G 3843 ASP cc_start: 0.9154 (t0) cc_final: 0.8870 (t0) REVERT: G 3968 TYR cc_start: 0.8897 (m-10) cc_final: 0.8519 (m-80) REVERT: G 3984 ARG cc_start: 0.8779 (ptt180) cc_final: 0.8489 (ttp80) REVERT: G 4027 LEU cc_start: 0.9482 (mt) cc_final: 0.9037 (mt) REVERT: G 4062 PHE cc_start: 0.9258 (m-80) cc_final: 0.8965 (m-10) REVERT: G 4065 PHE cc_start: 0.8310 (m-80) cc_final: 0.7862 (m-80) REVERT: G 4152 GLU cc_start: 0.8484 (mt-10) cc_final: 0.7955 (tt0) REVERT: G 4156 HIS cc_start: 0.8520 (m90) cc_final: 0.8285 (m90) REVERT: G 4170 ILE cc_start: 0.9446 (mt) cc_final: 0.9077 (tp) REVERT: G 4224 GLU cc_start: 0.9012 (tp30) cc_final: 0.8735 (tm-30) REVERT: G 4578 LEU cc_start: 0.9510 (mt) cc_final: 0.9248 (tp) REVERT: G 4823 LEU cc_start: 0.9314 (mp) cc_final: 0.8972 (mp) REVERT: G 4989 MET cc_start: 0.8261 (tpt) cc_final: 0.7951 (mmm) REVERT: I 116 MET cc_start: 0.9342 (mtm) cc_final: 0.8927 (mmm) REVERT: I 196 MET cc_start: 0.9012 (tpt) cc_final: 0.8453 (tpp) REVERT: I 199 LEU cc_start: 0.9314 (mt) cc_final: 0.9078 (tt) REVERT: I 334 MET cc_start: 0.7254 (mmm) cc_final: 0.7029 (mmm) REVERT: I 403 MET cc_start: 0.9427 (mtt) cc_final: 0.9057 (mtp) REVERT: I 483 MET cc_start: 0.8572 (mmp) cc_final: 0.8305 (mmm) REVERT: I 1601 MET cc_start: 0.9269 (mpp) cc_final: 0.9003 (mmt) REVERT: I 1608 MET cc_start: 0.8114 (tmm) cc_final: 0.7594 (tmm) REVERT: I 1748 PHE cc_start: 0.8719 (p90) cc_final: 0.8458 (p90) REVERT: I 1944 GLU cc_start: 0.8791 (tm-30) cc_final: 0.8566 (tm-30) REVERT: I 2101 MET cc_start: 0.9309 (ttp) cc_final: 0.9064 (tmm) REVERT: I 2116 LEU cc_start: 0.9773 (tp) cc_final: 0.9516 (tp) REVERT: I 2186 MET cc_start: 0.8477 (mmp) cc_final: 0.8178 (mmm) REVERT: I 2197 LEU cc_start: 0.9547 (tp) cc_final: 0.9250 (tp) REVERT: I 2198 MET cc_start: 0.9346 (mpp) cc_final: 0.8962 (mpp) REVERT: I 2211 MET cc_start: 0.9514 (ttt) cc_final: 0.9248 (mtp) REVERT: I 2457 LEU cc_start: 0.9394 (mt) cc_final: 0.9133 (tt) REVERT: I 3652 MET cc_start: 0.9358 (tpp) cc_final: 0.8623 (tpp) REVERT: I 3673 MET cc_start: 0.9214 (ttt) cc_final: 0.8822 (ttp) REVERT: I 3778 MET cc_start: 0.8722 (ppp) cc_final: 0.8461 (ppp) REVERT: I 3804 ILE cc_start: 0.9377 (mm) cc_final: 0.9085 (mm) REVERT: I 3843 ASP cc_start: 0.8937 (t0) cc_final: 0.8635 (t0) REVERT: I 3932 ASP cc_start: 0.9234 (m-30) cc_final: 0.8798 (p0) REVERT: I 3968 TYR cc_start: 0.8905 (m-10) cc_final: 0.8679 (m-80) REVERT: I 4021 LYS cc_start: 0.9333 (pttp) cc_final: 0.9117 (pttm) REVERT: I 4065 PHE cc_start: 0.8278 (m-80) cc_final: 0.7682 (m-80) REVERT: I 4184 MET cc_start: 0.9338 (tmm) cc_final: 0.8527 (tmm) REVERT: I 4207 MET cc_start: 0.9144 (tpp) cc_final: 0.8936 (tpp) REVERT: I 4244 GLU cc_start: 0.9109 (tt0) cc_final: 0.8528 (tp30) REVERT: I 4818 MET cc_start: 0.8038 (tpt) cc_final: 0.7733 (tpt) REVERT: I 4843 LEU cc_start: 0.9706 (tt) cc_final: 0.9134 (mp) REVERT: I 4924 VAL cc_start: 0.9636 (m) cc_final: 0.9413 (p) REVERT: I 4989 MET cc_start: 0.8592 (mmm) cc_final: 0.8372 (mmm) REVERT: E 196 MET cc_start: 0.9018 (tpt) cc_final: 0.8450 (tpp) REVERT: E 197 GLN cc_start: 0.8938 (mt0) cc_final: 0.8716 (mp10) REVERT: E 199 LEU cc_start: 0.9338 (mt) cc_final: 0.9113 (tt) REVERT: E 334 MET cc_start: 0.7754 (mmm) cc_final: 0.7449 (mmm) REVERT: E 403 MET cc_start: 0.9471 (mtt) cc_final: 0.9093 (mtp) REVERT: E 462 GLU cc_start: 0.9220 (pp20) cc_final: 0.8546 (pp20) REVERT: E 483 MET cc_start: 0.8739 (mmp) cc_final: 0.8423 (mmm) REVERT: E 911 HIS cc_start: 0.8843 (m-70) cc_final: 0.7834 (p-80) REVERT: E 960 MET cc_start: 0.8432 (mmp) cc_final: 0.8197 (mmp) REVERT: E 1601 MET cc_start: 0.9266 (mpp) cc_final: 0.8979 (mmt) REVERT: E 1608 MET cc_start: 0.7982 (tmm) cc_final: 0.7514 (tmm) REVERT: E 1748 PHE cc_start: 0.8703 (p90) cc_final: 0.8426 (p90) REVERT: E 2101 MET cc_start: 0.9303 (ttp) cc_final: 0.9097 (tmm) REVERT: E 2116 LEU cc_start: 0.9762 (tp) cc_final: 0.9523 (tp) REVERT: E 2120 MET cc_start: 0.9349 (mtp) cc_final: 0.9099 (mtp) REVERT: E 2186 MET cc_start: 0.8473 (mmp) cc_final: 0.8224 (mmm) REVERT: E 2198 MET cc_start: 0.9384 (mpp) cc_final: 0.8927 (mpp) REVERT: E 2211 MET cc_start: 0.9493 (ttt) cc_final: 0.9209 (mtp) REVERT: E 2457 LEU cc_start: 0.9426 (mt) cc_final: 0.9182 (tt) REVERT: E 3652 MET cc_start: 0.9317 (tpp) cc_final: 0.9077 (tpp) REVERT: E 3673 MET cc_start: 0.9175 (ttt) cc_final: 0.8748 (ttp) REVERT: E 3778 MET cc_start: 0.8767 (ppp) cc_final: 0.8436 (ppp) REVERT: E 3804 ILE cc_start: 0.9363 (mm) cc_final: 0.9097 (mm) REVERT: E 3843 ASP cc_start: 0.9009 (t0) cc_final: 0.8700 (t0) REVERT: E 3932 ASP cc_start: 0.9244 (m-30) cc_final: 0.8785 (p0) REVERT: E 3968 TYR cc_start: 0.8812 (m-10) cc_final: 0.8462 (m-80) REVERT: E 4021 LYS cc_start: 0.9339 (pttp) cc_final: 0.9066 (pttm) REVERT: E 4023 MET cc_start: 0.9271 (tmm) cc_final: 0.8798 (tmm) REVERT: E 4027 LEU cc_start: 0.9470 (mt) cc_final: 0.9098 (mt) REVERT: E 4044 MET cc_start: 0.9351 (mmm) cc_final: 0.9140 (mmm) REVERT: E 4065 PHE cc_start: 0.8435 (m-80) cc_final: 0.7980 (m-80) REVERT: E 4152 GLU cc_start: 0.8710 (tt0) cc_final: 0.8142 (tt0) REVERT: E 4161 ARG cc_start: 0.9178 (mmt180) cc_final: 0.8856 (ttm110) REVERT: E 4170 ILE cc_start: 0.9397 (mt) cc_final: 0.9123 (tp) REVERT: E 4184 MET cc_start: 0.9348 (tmm) cc_final: 0.8480 (tmm) REVERT: E 4189 ARG cc_start: 0.8900 (ttm110) cc_final: 0.8599 (ttm110) REVERT: E 4192 ARG cc_start: 0.7197 (tpp80) cc_final: 0.6813 (tpp-160) REVERT: E 4244 GLU cc_start: 0.9181 (tt0) cc_final: 0.8531 (tp30) REVERT: E 4843 LEU cc_start: 0.9688 (tt) cc_final: 0.9144 (mp) REVERT: E 4924 VAL cc_start: 0.9644 (m) cc_final: 0.9441 (p) REVERT: E 4989 MET cc_start: 0.8646 (mmm) cc_final: 0.8362 (mmm) outliers start: 7 outliers final: 1 residues processed: 1146 average time/residue: 0.9514 time to fit residues: 1937.2618 Evaluate side-chains 885 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 883 time to evaluate : 9.177 ------------------------------------------------------------------------------- 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: 20.0000 chunk 24 optimal weight: 0.9990 chunk 36 optimal weight: 20.0000 chunk 38 optimal weight: 0.7980 chunk 19 optimal weight: 2.9990 chunk 34 optimal weight: 5.9990 chunk 10 optimal weight: 6.9990 chunk 32 optimal weight: 8.9990 chunk 21 optimal weight: 30.0000 chunk 0 optimal weight: 30.0000 overall best weight: 3.3588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 413 GLN ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 597 HIS ** B1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1928 GLN B1972 ASN ** B2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B2931 GLN ** B4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4864 ASN ** B4933 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5031 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 383 HIS G 413 GLN ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 597 HIS ** G1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1683 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1972 ASN ** G2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G3830 GLN ** G4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G4864 ASN ** G4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 413 GLN ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 597 HIS ** I1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1928 GLN ** I1972 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I3830 GLN ** I3900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I4553 ASN ** I4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4864 ASN ** I4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 413 GLN ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1928 GLN ** E1972 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E4553 ASN ** E4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E4864 ASN ** E4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7996 moved from start: 0.3535 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.050 123720 Z= 0.204 Angle : 0.634 11.545 168736 Z= 0.323 Chirality : 0.039 0.247 19720 Planarity : 0.005 0.081 22200 Dihedral : 6.045 80.208 18292 Min Nonbonded Distance : 2.084 Molprobity Statistics. All-atom Clashscore : 13.91 Ramachandran Plot: Outliers : 0.12 % Allowed : 10.35 % Favored : 89.53 % Rotamer: Outliers : 0.02 % Allowed : 2.86 % Favored : 97.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 1.83 % Twisted General : 0.13 % 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: -2.01 (0.07), residues: 13356 helix: -0.06 (0.07), residues: 6012 sheet: -1.90 (0.13), residues: 1444 loop : -2.56 (0.08), residues: 5900 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP I2105 HIS 0.008 0.001 HIS I2125 PHE 0.028 0.002 PHE B1748 TYR 0.023 0.001 TYR B1089 ARG 0.011 0.001 ARG E 472 *********************** 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 1133 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 1131 time to evaluate : 8.967 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: F 73 LYS cc_start: 0.9431 (tmmt) cc_final: 0.9209 (tmtt) REVERT: A 73 LYS cc_start: 0.9400 (tmmt) cc_final: 0.9176 (tmtt) REVERT: H 73 LYS cc_start: 0.9362 (tmmt) cc_final: 0.9131 (tmtt) REVERT: J 29 MET cc_start: 0.9111 (tpp) cc_final: 0.8833 (tpp) REVERT: J 73 LYS cc_start: 0.9123 (tmtt) cc_final: 0.8844 (tmtt) REVERT: J 102 GLU cc_start: 0.9069 (tt0) cc_final: 0.8861 (mm-30) REVERT: B 78 LEU cc_start: 0.9536 (pp) cc_final: 0.9313 (mm) REVERT: B 116 MET cc_start: 0.9055 (mtm) cc_final: 0.8635 (mmm) REVERT: B 150 MET cc_start: 0.8854 (tpp) cc_final: 0.8522 (tpp) REVERT: B 196 MET cc_start: 0.8895 (tpt) cc_final: 0.8631 (tpp) REVERT: B 199 LEU cc_start: 0.9494 (mt) cc_final: 0.9260 (tt) REVERT: B 202 MET cc_start: 0.8931 (mmp) cc_final: 0.8719 (mmp) REVERT: B 334 MET cc_start: 0.7895 (mmm) cc_final: 0.7491 (mmm) REVERT: B 403 MET cc_start: 0.9479 (mtt) cc_final: 0.9063 (mtp) REVERT: B 467 LYS cc_start: 0.9818 (mmpt) cc_final: 0.9586 (mmmt) REVERT: B 483 MET cc_start: 0.8595 (mmp) cc_final: 0.8294 (mmm) REVERT: B 961 MET cc_start: 0.4800 (mmp) cc_final: 0.3751 (mmm) REVERT: B 1186 ASP cc_start: 0.8741 (m-30) cc_final: 0.8528 (m-30) REVERT: B 1601 MET cc_start: 0.9320 (mpp) cc_final: 0.9019 (mpp) REVERT: B 1608 MET cc_start: 0.8109 (tmm) cc_final: 0.7805 (tmm) REVERT: B 1713 ASP cc_start: 0.8716 (t0) cc_final: 0.8515 (t70) REVERT: B 2101 MET cc_start: 0.9232 (ttp) cc_final: 0.8936 (tmm) REVERT: B 2186 MET cc_start: 0.8646 (mmp) cc_final: 0.8197 (mmm) REVERT: B 2198 MET cc_start: 0.9047 (mpp) cc_final: 0.8768 (mpp) REVERT: B 2211 MET cc_start: 0.9491 (ttt) cc_final: 0.9063 (tmm) REVERT: B 2292 GLU cc_start: 0.8985 (tp30) cc_final: 0.8490 (tp30) REVERT: B 3652 MET cc_start: 0.8786 (tpp) cc_final: 0.8096 (tpp) REVERT: B 3673 MET cc_start: 0.9311 (ttt) cc_final: 0.8989 (ttp) REVERT: B 3778 MET cc_start: 0.8838 (ppp) cc_final: 0.8206 (ppp) REVERT: B 3804 ILE cc_start: 0.9342 (mm) cc_final: 0.9055 (mm) REVERT: B 3965 LEU cc_start: 0.9699 (mt) cc_final: 0.9199 (tp) REVERT: B 3968 TYR cc_start: 0.8859 (m-10) cc_final: 0.8311 (m-80) REVERT: B 3984 ARG cc_start: 0.8878 (ptt180) cc_final: 0.8551 (ttp80) REVERT: B 4001 MET cc_start: 0.9460 (mmm) cc_final: 0.9130 (tpt) REVERT: B 4023 MET cc_start: 0.9105 (ttt) cc_final: 0.8585 (ppp) REVERT: B 4027 LEU cc_start: 0.9756 (mt) cc_final: 0.8882 (mt) REVERT: B 4044 MET cc_start: 0.9429 (mmp) cc_final: 0.9172 (mmm) REVERT: B 4064 MET cc_start: 0.9330 (mtm) cc_final: 0.9090 (mtm) REVERT: B 4075 GLU cc_start: 0.8946 (mm-30) cc_final: 0.8666 (pm20) REVERT: B 4094 GLN cc_start: 0.8993 (tp40) cc_final: 0.8665 (tm-30) REVERT: B 4097 MET cc_start: 0.7975 (mmp) cc_final: 0.6905 (mmm) REVERT: B 4152 GLU cc_start: 0.8578 (mt-10) cc_final: 0.8019 (tt0) REVERT: B 4184 MET cc_start: 0.9257 (tmm) cc_final: 0.8987 (tmm) REVERT: B 4207 MET cc_start: 0.9153 (tpp) cc_final: 0.8903 (tpp) REVERT: B 4823 LEU cc_start: 0.9244 (mp) cc_final: 0.8923 (mp) REVERT: B 4989 MET cc_start: 0.8424 (tpt) cc_final: 0.8221 (mmm) REVERT: G 78 LEU cc_start: 0.9645 (pp) cc_final: 0.9404 (mm) REVERT: G 81 MET cc_start: 0.9189 (tmm) cc_final: 0.8979 (tmm) REVERT: G 116 MET cc_start: 0.9301 (mtm) cc_final: 0.8866 (mmm) REVERT: G 150 MET cc_start: 0.8807 (tpp) cc_final: 0.8476 (tpp) REVERT: G 196 MET cc_start: 0.8855 (tpt) cc_final: 0.8483 (tpp) REVERT: G 199 LEU cc_start: 0.9431 (mt) cc_final: 0.9159 (tt) REVERT: G 403 MET cc_start: 0.9496 (mtt) cc_final: 0.9147 (mtp) REVERT: G 483 MET cc_start: 0.8569 (mmp) cc_final: 0.8277 (mmm) REVERT: G 1186 ASP cc_start: 0.8739 (m-30) cc_final: 0.8530 (m-30) REVERT: G 1601 MET cc_start: 0.9340 (mpp) cc_final: 0.9090 (mmt) REVERT: G 1608 MET cc_start: 0.8106 (tmm) cc_final: 0.7808 (tmm) REVERT: G 1944 GLU cc_start: 0.8868 (tm-30) cc_final: 0.8626 (tm-30) REVERT: G 2101 MET cc_start: 0.9279 (ttp) cc_final: 0.8976 (tmm) REVERT: G 2186 MET cc_start: 0.8519 (mmp) cc_final: 0.8210 (mmm) REVERT: G 2197 LEU cc_start: 0.9581 (tp) cc_final: 0.9300 (tt) REVERT: G 2198 MET cc_start: 0.9266 (mpp) cc_final: 0.8596 (mpp) REVERT: G 2208 MET cc_start: 0.9407 (mtp) cc_final: 0.9192 (mtp) REVERT: G 2211 MET cc_start: 0.9464 (ttt) cc_final: 0.9063 (tmm) REVERT: G 2292 GLU cc_start: 0.8860 (tp30) cc_final: 0.8598 (tp30) REVERT: G 2347 GLU cc_start: 0.8641 (pp20) cc_final: 0.7572 (pm20) REVERT: G 3652 MET cc_start: 0.9271 (tpp) cc_final: 0.8605 (tpp) REVERT: G 3673 MET cc_start: 0.9256 (ttt) cc_final: 0.8977 (ttp) REVERT: G 3778 MET cc_start: 0.8702 (ppp) cc_final: 0.8097 (ppp) REVERT: G 3804 ILE cc_start: 0.9344 (mm) cc_final: 0.9057 (mm) REVERT: G 3836 MET cc_start: 0.9259 (mmm) cc_final: 0.8961 (mmm) REVERT: G 3843 ASP cc_start: 0.9110 (t0) cc_final: 0.8801 (t0) REVERT: G 3968 TYR cc_start: 0.8869 (m-10) cc_final: 0.8582 (m-80) REVERT: G 3984 ARG cc_start: 0.8808 (ptt180) cc_final: 0.8537 (ttp80) REVERT: G 4021 LYS cc_start: 0.9278 (pttp) cc_final: 0.8998 (pttm) REVERT: G 4027 LEU cc_start: 0.9423 (mt) cc_final: 0.8835 (mt) REVERT: G 4044 MET cc_start: 0.9497 (mmp) cc_final: 0.9211 (mmm) REVERT: G 4062 PHE cc_start: 0.9197 (m-80) cc_final: 0.8925 (m-10) REVERT: G 4064 MET cc_start: 0.9381 (mtm) cc_final: 0.9008 (mtm) REVERT: G 4065 PHE cc_start: 0.8426 (m-80) cc_final: 0.7805 (m-80) REVERT: G 4152 GLU cc_start: 0.8462 (mt-10) cc_final: 0.7883 (tt0) REVERT: G 4156 HIS cc_start: 0.8500 (m90) cc_final: 0.8277 (m90) REVERT: G 4170 ILE cc_start: 0.9432 (mt) cc_final: 0.9079 (tp) REVERT: G 4184 MET cc_start: 0.9157 (tmm) cc_final: 0.8908 (tmm) REVERT: G 4223 ASN cc_start: 0.9070 (t0) cc_final: 0.8760 (t0) REVERT: G 4244 GLU cc_start: 0.8594 (tp30) cc_final: 0.8284 (tp30) REVERT: G 4743 MET cc_start: 0.8671 (mmm) cc_final: 0.8312 (mmt) REVERT: G 4823 LEU cc_start: 0.9236 (mp) cc_final: 0.8915 (mp) REVERT: G 4938 ASP cc_start: 0.9258 (m-30) cc_final: 0.9046 (p0) REVERT: G 4989 MET cc_start: 0.8386 (tpt) cc_final: 0.8014 (mmm) REVERT: G 5013 MET cc_start: 0.9078 (mtp) cc_final: 0.8306 (ttp) REVERT: I 78 LEU cc_start: 0.9201 (mm) cc_final: 0.8976 (mm) REVERT: I 116 MET cc_start: 0.9307 (mtm) cc_final: 0.8878 (mmm) REVERT: I 150 MET cc_start: 0.8812 (ttp) cc_final: 0.8226 (tpp) REVERT: I 196 MET cc_start: 0.8767 (tpt) cc_final: 0.8413 (tpp) REVERT: I 199 LEU cc_start: 0.9319 (mt) cc_final: 0.9098 (tt) REVERT: I 403 MET cc_start: 0.9456 (mtt) cc_final: 0.9101 (mtp) REVERT: I 483 MET cc_start: 0.8666 (mmp) cc_final: 0.8394 (mmm) REVERT: I 1601 MET cc_start: 0.9335 (mpp) cc_final: 0.9081 (mmt) REVERT: I 1608 MET cc_start: 0.8151 (tmm) cc_final: 0.7849 (tmm) REVERT: I 1748 PHE cc_start: 0.8806 (p90) cc_final: 0.8557 (p90) REVERT: I 1944 GLU cc_start: 0.8747 (tm-30) cc_final: 0.8498 (tm-30) REVERT: I 2186 MET cc_start: 0.8497 (mmp) cc_final: 0.8147 (mmm) REVERT: I 2197 LEU cc_start: 0.9559 (tp) cc_final: 0.9322 (tp) REVERT: I 2198 MET cc_start: 0.9312 (mpp) cc_final: 0.8878 (mpp) REVERT: I 2347 GLU cc_start: 0.8452 (pp20) cc_final: 0.7498 (pm20) REVERT: I 2457 LEU cc_start: 0.9400 (mt) cc_final: 0.9177 (tt) REVERT: I 3652 MET cc_start: 0.9269 (tpp) cc_final: 0.8591 (tpp) REVERT: I 3673 MET cc_start: 0.9206 (ttt) cc_final: 0.8829 (ttp) REVERT: I 3717 ASP cc_start: 0.8179 (p0) cc_final: 0.7920 (p0) REVERT: I 3778 MET cc_start: 0.8611 (ppp) cc_final: 0.8058 (ppp) REVERT: I 3804 ILE cc_start: 0.9330 (mm) cc_final: 0.9050 (mm) REVERT: I 3843 ASP cc_start: 0.8954 (t0) cc_final: 0.8681 (t0) REVERT: I 3968 TYR cc_start: 0.8850 (m-10) cc_final: 0.8645 (m-80) REVERT: I 4021 LYS cc_start: 0.9310 (pttp) cc_final: 0.8986 (pttm) REVERT: I 4034 ASN cc_start: 0.7996 (t0) cc_final: 0.7697 (t0) REVERT: I 4044 MET cc_start: 0.9484 (mmp) cc_final: 0.9246 (mmm) REVERT: I 4064 MET cc_start: 0.9364 (mtm) cc_final: 0.9055 (mtm) REVERT: I 4065 PHE cc_start: 0.8279 (m-80) cc_final: 0.7710 (m-80) REVERT: I 4184 MET cc_start: 0.9276 (tmm) cc_final: 0.8597 (tmm) REVERT: I 4207 MET cc_start: 0.9175 (tpp) cc_final: 0.8961 (tpp) REVERT: I 4244 GLU cc_start: 0.9065 (tt0) cc_final: 0.8471 (tp30) REVERT: I 4843 LEU cc_start: 0.9668 (tt) cc_final: 0.9141 (mp) REVERT: I 4924 VAL cc_start: 0.9639 (m) cc_final: 0.9404 (p) REVERT: I 4989 MET cc_start: 0.8426 (mmm) cc_final: 0.8131 (mmm) REVERT: I 5013 MET cc_start: 0.9131 (mtp) cc_final: 0.8303 (ttp) REVERT: E 116 MET cc_start: 0.9412 (mtm) cc_final: 0.8914 (mmm) REVERT: E 196 MET cc_start: 0.8937 (tpt) cc_final: 0.8609 (tpp) REVERT: E 403 MET cc_start: 0.9481 (mtt) cc_final: 0.9171 (mtp) REVERT: E 483 MET cc_start: 0.8768 (mmp) cc_final: 0.8473 (mmm) REVERT: E 1186 ASP cc_start: 0.8747 (m-30) cc_final: 0.8529 (m-30) REVERT: E 1601 MET cc_start: 0.9330 (mpp) cc_final: 0.9086 (mmt) REVERT: E 1608 MET cc_start: 0.8052 (tmm) cc_final: 0.7771 (tmm) REVERT: E 1748 PHE cc_start: 0.8734 (p90) cc_final: 0.8474 (p90) REVERT: E 2116 LEU cc_start: 0.9742 (tp) cc_final: 0.9505 (tp) REVERT: E 2120 MET cc_start: 0.9375 (mtp) cc_final: 0.9050 (mtp) REVERT: E 2186 MET cc_start: 0.8523 (mmp) cc_final: 0.8230 (mmm) REVERT: E 2197 LEU cc_start: 0.9506 (tp) cc_final: 0.9284 (tp) REVERT: E 2198 MET cc_start: 0.9329 (mpp) cc_final: 0.9003 (mpp) REVERT: E 2208 MET cc_start: 0.9339 (ttm) cc_final: 0.8704 (ttm) REVERT: E 2211 MET cc_start: 0.9468 (ttt) cc_final: 0.9119 (tmm) REVERT: E 2347 GLU cc_start: 0.8773 (pp20) cc_final: 0.7840 (pm20) REVERT: E 2457 LEU cc_start: 0.9412 (mt) cc_final: 0.9192 (tt) REVERT: E 3652 MET cc_start: 0.9300 (tpp) cc_final: 0.8607 (tpp) REVERT: E 3673 MET cc_start: 0.9206 (ttt) cc_final: 0.8857 (ttp) REVERT: E 3778 MET cc_start: 0.8647 (ppp) cc_final: 0.8053 (ppp) REVERT: E 3804 ILE cc_start: 0.9334 (mm) cc_final: 0.9090 (mm) REVERT: E 3843 ASP cc_start: 0.8826 (t0) cc_final: 0.8537 (t0) REVERT: E 3932 ASP cc_start: 0.9255 (m-30) cc_final: 0.8770 (p0) REVERT: E 3968 TYR cc_start: 0.8834 (m-10) cc_final: 0.8584 (m-80) REVERT: E 4021 LYS cc_start: 0.9363 (pttp) cc_final: 0.9053 (pttm) REVERT: E 4023 MET cc_start: 0.9198 (tmm) cc_final: 0.8758 (tmm) REVERT: E 4027 LEU cc_start: 0.9488 (mt) cc_final: 0.9150 (mt) REVERT: E 4034 ASN cc_start: 0.7975 (t0) cc_final: 0.7701 (t0) REVERT: E 4064 MET cc_start: 0.9441 (mtm) cc_final: 0.9109 (mtm) REVERT: E 4065 PHE cc_start: 0.8450 (m-80) cc_final: 0.7869 (m-80) REVERT: E 4152 GLU cc_start: 0.8585 (tt0) cc_final: 0.8093 (tt0) REVERT: E 4170 ILE cc_start: 0.9442 (mt) cc_final: 0.9132 (tp) REVERT: E 4184 MET cc_start: 0.9277 (tmm) cc_final: 0.8793 (tmm) REVERT: E 4244 GLU cc_start: 0.9184 (tt0) cc_final: 0.8488 (tp30) REVERT: E 4743 MET cc_start: 0.8658 (mmm) cc_final: 0.8280 (mmt) REVERT: E 4843 LEU cc_start: 0.9650 (tt) cc_final: 0.9142 (mp) REVERT: E 4924 VAL cc_start: 0.9651 (m) cc_final: 0.9430 (p) REVERT: E 4989 MET cc_start: 0.8472 (mmm) cc_final: 0.8161 (mmm) REVERT: E 5013 MET cc_start: 0.9080 (mtp) cc_final: 0.8291 (ttp) outliers start: 2 outliers final: 0 residues processed: 1131 average time/residue: 1.0057 time to fit residues: 2042.3513 Evaluate side-chains 868 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 868 time to evaluate : 8.958 ------------------------------------------------------------------------------- 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: 20.0000 chunk 15 optimal weight: 0.6980 chunk 32 optimal weight: 20.0000 chunk 26 optimal weight: 4.9990 chunk 0 optimal weight: 30.0000 chunk 19 optimal weight: 0.6980 chunk 34 optimal weight: 6.9990 chunk 9 optimal weight: 0.9980 chunk 13 optimal weight: 1.9990 chunk 7 optimal weight: 3.9990 chunk 22 optimal weight: 20.0000 overall best weight: 1.6784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 273 HIS B 413 GLN ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 735 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1702 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1972 ASN ** B2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5031 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 181 HIS ** G 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 413 GLN ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1683 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1702 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1972 ASN ** G2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G3830 GLN ** G4130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4691 GLN G4864 ASN ** G4933 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 413 GLN ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 520 ASN ** I1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1683 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1693 GLN ** I1702 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1972 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I3830 GLN ** I3900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I4691 GLN I4864 ASN ** I4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 197 GLN ** E 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 413 GLN ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 597 HIS ** E1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1683 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1702 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1972 ASN ** E2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E2161 GLN E4691 GLN E4864 ASN ** E4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7968 moved from start: 0.3726 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.038 123720 Z= 0.150 Angle : 0.602 11.697 168736 Z= 0.303 Chirality : 0.038 0.261 19720 Planarity : 0.004 0.076 22200 Dihedral : 5.807 80.995 18292 Min Nonbonded Distance : 2.091 Molprobity Statistics. All-atom Clashscore : 12.35 Ramachandran Plot: Outliers : 0.12 % Allowed : 9.91 % Favored : 89.97 % Rotamer: Outliers : 0.01 % Allowed : 1.95 % Favored : 98.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 1.83 % Twisted General : 0.09 % 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: -1.71 (0.07), residues: 13356 helix: 0.26 (0.07), residues: 5996 sheet: -1.80 (0.13), residues: 1476 loop : -2.47 (0.08), residues: 5884 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP G 200 HIS 0.007 0.001 HIS B2204 PHE 0.034 0.001 PHE B1748 TYR 0.020 0.001 TYR G4849 ARG 0.006 0.000 ARG E4860 *********************** 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 1134 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1133 time to evaluate : 9.176 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: F 73 LYS cc_start: 0.9433 (tmmt) cc_final: 0.9197 (tmtt) REVERT: A 73 LYS cc_start: 0.9505 (tmmt) cc_final: 0.9267 (tmtt) REVERT: J 29 MET cc_start: 0.9050 (tpp) cc_final: 0.8760 (tpp) REVERT: J 73 LYS cc_start: 0.9140 (tmtt) cc_final: 0.8863 (tmtt) REVERT: B 116 MET cc_start: 0.8967 (mtm) cc_final: 0.8565 (mmm) REVERT: B 150 MET cc_start: 0.8907 (tpp) cc_final: 0.8545 (tpp) REVERT: B 196 MET cc_start: 0.8993 (tpt) cc_final: 0.8646 (tpp) REVERT: B 334 MET cc_start: 0.7903 (mmm) cc_final: 0.7521 (mmm) REVERT: B 403 MET cc_start: 0.9520 (mtt) cc_final: 0.9176 (mtp) REVERT: B 467 LYS cc_start: 0.9798 (mmpt) cc_final: 0.9572 (mmmt) REVERT: B 483 MET cc_start: 0.8562 (mmp) cc_final: 0.8285 (mmm) REVERT: B 911 HIS cc_start: 0.8958 (m90) cc_final: 0.7928 (p-80) REVERT: B 961 MET cc_start: 0.6473 (mmp) cc_final: 0.5208 (tpp) REVERT: B 1186 ASP cc_start: 0.8698 (m-30) cc_final: 0.8358 (m-30) REVERT: B 1601 MET cc_start: 0.9304 (mpp) cc_final: 0.9053 (mmt) REVERT: B 1608 MET cc_start: 0.8038 (tmm) cc_final: 0.7798 (tmm) REVERT: B 2101 MET cc_start: 0.9164 (ttp) cc_final: 0.8869 (tmm) REVERT: B 2121 PHE cc_start: 0.9342 (m-80) cc_final: 0.9056 (m-10) REVERT: B 2186 MET cc_start: 0.8680 (mmp) cc_final: 0.8226 (mmm) REVERT: B 2197 LEU cc_start: 0.9579 (tp) cc_final: 0.9303 (tt) REVERT: B 2198 MET cc_start: 0.9457 (mpp) cc_final: 0.8514 (mpp) REVERT: B 2203 MET cc_start: 0.9037 (pmm) cc_final: 0.8712 (pmm) REVERT: B 2292 GLU cc_start: 0.9029 (tp30) cc_final: 0.8514 (tp30) REVERT: B 3652 MET cc_start: 0.8759 (tpp) cc_final: 0.8172 (tpp) REVERT: B 3673 MET cc_start: 0.9326 (ttt) cc_final: 0.9061 (ttp) REVERT: B 3778 MET cc_start: 0.8801 (ppp) cc_final: 0.8429 (ppp) REVERT: B 3836 MET cc_start: 0.8831 (ptm) cc_final: 0.8556 (ppp) REVERT: B 3968 TYR cc_start: 0.8834 (m-10) cc_final: 0.8572 (m-80) REVERT: B 3984 ARG cc_start: 0.8858 (ptt180) cc_final: 0.8532 (ttp80) REVERT: B 4001 MET cc_start: 0.9384 (mmm) cc_final: 0.9056 (tpt) REVERT: B 4023 MET cc_start: 0.9140 (ttt) cc_final: 0.8529 (ppp) REVERT: B 4027 LEU cc_start: 0.9558 (mt) cc_final: 0.8922 (mt) REVERT: B 4044 MET cc_start: 0.9311 (mmm) cc_final: 0.9109 (mmm) REVERT: B 4057 MET cc_start: 0.9212 (mtm) cc_final: 0.8318 (mtm) REVERT: B 4094 GLN cc_start: 0.8946 (tp40) cc_final: 0.8701 (tm-30) REVERT: B 4152 GLU cc_start: 0.8490 (mt-10) cc_final: 0.7867 (tt0) REVERT: B 4156 HIS cc_start: 0.8504 (m90) cc_final: 0.8291 (m90) REVERT: B 4184 MET cc_start: 0.9185 (tmm) cc_final: 0.8954 (tmm) REVERT: B 4189 ARG cc_start: 0.8823 (ttm110) cc_final: 0.8173 (mtp-110) REVERT: B 4207 MET cc_start: 0.9191 (tpp) cc_final: 0.8945 (tpp) REVERT: B 4823 LEU cc_start: 0.9211 (mp) cc_final: 0.8844 (mp) REVERT: B 4887 MET cc_start: 0.9077 (mtp) cc_final: 0.8816 (ttm) REVERT: B 5013 MET cc_start: 0.9148 (mtp) cc_final: 0.8840 (mtm) REVERT: G 78 LEU cc_start: 0.9644 (pp) cc_final: 0.9443 (mm) REVERT: G 80 GLU cc_start: 0.9182 (tm-30) cc_final: 0.8929 (tm-30) REVERT: G 116 MET cc_start: 0.9254 (mtm) cc_final: 0.8827 (mmm) REVERT: G 150 MET cc_start: 0.8866 (tpp) cc_final: 0.8499 (tpp) REVERT: G 196 MET cc_start: 0.9022 (tpt) cc_final: 0.8642 (tpp) REVERT: G 199 LEU cc_start: 0.9463 (mt) cc_final: 0.9244 (tt) REVERT: G 322 LYS cc_start: 0.9000 (ptpp) cc_final: 0.8523 (tppt) REVERT: G 403 MET cc_start: 0.9450 (mtt) cc_final: 0.9034 (mtp) REVERT: G 483 MET cc_start: 0.8674 (mmp) cc_final: 0.8397 (mmm) REVERT: G 1186 ASP cc_start: 0.8700 (m-30) cc_final: 0.8373 (m-30) REVERT: G 1601 MET cc_start: 0.9360 (mpp) cc_final: 0.9131 (mmt) REVERT: G 1608 MET cc_start: 0.7868 (tmm) cc_final: 0.7609 (tmm) REVERT: G 1944 GLU cc_start: 0.8839 (tm-30) cc_final: 0.8547 (tm-30) REVERT: G 2101 MET cc_start: 0.9262 (ttp) cc_final: 0.9058 (tmm) REVERT: G 2121 PHE cc_start: 0.9356 (m-80) cc_final: 0.9049 (m-10) REVERT: G 2186 MET cc_start: 0.8481 (mmp) cc_final: 0.8159 (mmm) REVERT: G 2197 LEU cc_start: 0.9640 (tp) cc_final: 0.9293 (tt) REVERT: G 2198 MET cc_start: 0.9052 (mpp) cc_final: 0.8509 (mpp) REVERT: G 2292 GLU cc_start: 0.8951 (tp30) cc_final: 0.8750 (tp30) REVERT: G 3652 MET cc_start: 0.9246 (tpp) cc_final: 0.8606 (tpp) REVERT: G 3673 MET cc_start: 0.9238 (ttt) cc_final: 0.8969 (ttp) REVERT: G 3778 MET cc_start: 0.8745 (ppp) cc_final: 0.8432 (ppp) REVERT: G 3843 ASP cc_start: 0.9092 (t0) cc_final: 0.8830 (t0) REVERT: G 3984 ARG cc_start: 0.8791 (ptt180) cc_final: 0.8483 (ttp80) REVERT: G 4021 LYS cc_start: 0.9305 (pttp) cc_final: 0.9047 (pttm) REVERT: G 4027 LEU cc_start: 0.9414 (mt) cc_final: 0.8758 (mt) REVERT: G 4044 MET cc_start: 0.9485 (mmp) cc_final: 0.9257 (mmm) REVERT: G 4062 PHE cc_start: 0.9181 (m-80) cc_final: 0.8527 (m-80) REVERT: G 4065 PHE cc_start: 0.8343 (m-80) cc_final: 0.7881 (m-80) REVERT: G 4152 GLU cc_start: 0.8466 (mt-10) cc_final: 0.7841 (tt0) REVERT: G 4156 HIS cc_start: 0.8537 (m90) cc_final: 0.8324 (m90) REVERT: G 4170 ILE cc_start: 0.9421 (mt) cc_final: 0.9038 (tp) REVERT: G 4184 MET cc_start: 0.9119 (tmm) cc_final: 0.8875 (tmm) REVERT: G 4223 ASN cc_start: 0.8986 (t0) cc_final: 0.8750 (t0) REVERT: G 4244 GLU cc_start: 0.8562 (tp30) cc_final: 0.8251 (tp30) REVERT: G 4823 LEU cc_start: 0.9207 (mp) cc_final: 0.8855 (mp) REVERT: G 4887 MET cc_start: 0.9094 (mtp) cc_final: 0.8872 (ttm) REVERT: G 4989 MET cc_start: 0.8294 (tpt) cc_final: 0.7942 (mmm) REVERT: G 5013 MET cc_start: 0.9133 (mtp) cc_final: 0.8584 (ttm) REVERT: G 5020 ASP cc_start: 0.8946 (p0) cc_final: 0.8725 (p0) REVERT: I 116 MET cc_start: 0.9274 (mtm) cc_final: 0.8844 (mmm) REVERT: I 196 MET cc_start: 0.8937 (tpt) cc_final: 0.8581 (tpp) REVERT: I 199 LEU cc_start: 0.9311 (mt) cc_final: 0.9084 (tt) REVERT: I 322 LYS cc_start: 0.8961 (ptpp) cc_final: 0.8481 (tppt) REVERT: I 403 MET cc_start: 0.9462 (mtt) cc_final: 0.9127 (mtp) REVERT: I 483 MET cc_start: 0.8645 (mmp) cc_final: 0.8389 (mmm) REVERT: I 1186 ASP cc_start: 0.8726 (m-30) cc_final: 0.8451 (m-30) REVERT: I 1601 MET cc_start: 0.9346 (mpp) cc_final: 0.9117 (mmt) REVERT: I 1608 MET cc_start: 0.7988 (tmm) cc_final: 0.7730 (tmm) REVERT: I 1713 ASP cc_start: 0.8626 (t70) cc_final: 0.8397 (t0) REVERT: I 1748 PHE cc_start: 0.8844 (p90) cc_final: 0.8586 (p90) REVERT: I 1944 GLU cc_start: 0.8722 (tm-30) cc_final: 0.8437 (tm-30) REVERT: I 2186 MET cc_start: 0.8480 (mmp) cc_final: 0.8131 (mmm) REVERT: I 2197 LEU cc_start: 0.9556 (tp) cc_final: 0.9261 (tp) REVERT: I 2198 MET cc_start: 0.9306 (mpp) cc_final: 0.8953 (mpp) REVERT: I 2211 MET cc_start: 0.9483 (ttt) cc_final: 0.9173 (mtp) REVERT: I 2291 GLN cc_start: 0.8549 (mp10) cc_final: 0.8278 (mp10) REVERT: I 2457 LEU cc_start: 0.9390 (mt) cc_final: 0.9163 (tt) REVERT: I 2874 MET cc_start: -0.0416 (mmm) cc_final: -0.0649 (mmt) REVERT: I 3652 MET cc_start: 0.9265 (tpp) cc_final: 0.8562 (tpp) REVERT: I 3673 MET cc_start: 0.9207 (ttt) cc_final: 0.8807 (ttp) REVERT: I 3778 MET cc_start: 0.8641 (ppp) cc_final: 0.8405 (ppp) REVERT: I 3843 ASP cc_start: 0.8895 (t0) cc_final: 0.8582 (t0) REVERT: I 4021 LYS cc_start: 0.9337 (pttp) cc_final: 0.9023 (pttm) REVERT: I 4034 ASN cc_start: 0.7919 (t0) cc_final: 0.7694 (t0) REVERT: I 4057 MET cc_start: 0.9309 (mtp) cc_final: 0.8606 (mtm) REVERT: I 4064 MET cc_start: 0.9348 (mtm) cc_final: 0.9012 (mtm) REVERT: I 4065 PHE cc_start: 0.8219 (m-80) cc_final: 0.7643 (m-80) REVERT: I 4184 MET cc_start: 0.9269 (tmm) cc_final: 0.8462 (tmm) REVERT: I 4244 GLU cc_start: 0.9046 (tt0) cc_final: 0.8536 (tp30) REVERT: I 4823 LEU cc_start: 0.9267 (mp) cc_final: 0.9061 (mp) REVERT: I 4843 LEU cc_start: 0.9667 (tt) cc_final: 0.9121 (mp) REVERT: I 4852 THR cc_start: 0.8495 (m) cc_final: 0.8214 (m) REVERT: I 4924 VAL cc_start: 0.9625 (m) cc_final: 0.9390 (p) REVERT: I 4989 MET cc_start: 0.8501 (mmm) cc_final: 0.8193 (mmm) REVERT: I 5013 MET cc_start: 0.9149 (mtp) cc_final: 0.8627 (ttm) REVERT: E 116 MET cc_start: 0.9330 (mtm) cc_final: 0.8857 (mmm) REVERT: E 196 MET cc_start: 0.8985 (tpt) cc_final: 0.8571 (tpp) REVERT: E 322 LYS cc_start: 0.9048 (ptpp) cc_final: 0.8550 (tppt) REVERT: E 403 MET cc_start: 0.9482 (mtt) cc_final: 0.9138 (mtp) REVERT: E 483 MET cc_start: 0.8660 (mmp) cc_final: 0.8385 (mmm) REVERT: E 1186 ASP cc_start: 0.8720 (m-30) cc_final: 0.8381 (m-30) REVERT: E 1601 MET cc_start: 0.9368 (mpp) cc_final: 0.9141 (mmt) REVERT: E 1608 MET cc_start: 0.7970 (tmm) cc_final: 0.7725 (tmm) REVERT: E 1748 PHE cc_start: 0.8751 (p90) cc_final: 0.8476 (p90) REVERT: E 2116 LEU cc_start: 0.9754 (tp) cc_final: 0.9308 (tt) REVERT: E 2186 MET cc_start: 0.8479 (mmp) cc_final: 0.8187 (mmm) REVERT: E 2197 LEU cc_start: 0.9533 (tp) cc_final: 0.9331 (tp) REVERT: E 2198 MET cc_start: 0.9298 (mpp) cc_final: 0.8904 (mpp) REVERT: E 2211 MET cc_start: 0.9435 (ttt) cc_final: 0.9096 (tmm) REVERT: E 2291 GLN cc_start: 0.8622 (mp10) cc_final: 0.8377 (mp10) REVERT: E 2347 GLU cc_start: 0.8581 (pp20) cc_final: 0.7637 (pm20) REVERT: E 2457 LEU cc_start: 0.9427 (mt) cc_final: 0.9211 (tt) REVERT: E 3652 MET cc_start: 0.9271 (tpp) cc_final: 0.8565 (tpp) REVERT: E 3673 MET cc_start: 0.9193 (ttt) cc_final: 0.8922 (ttp) REVERT: E 3778 MET cc_start: 0.8680 (ppp) cc_final: 0.8420 (ppp) REVERT: E 3843 ASP cc_start: 0.8829 (t0) cc_final: 0.8562 (t0) REVERT: E 3932 ASP cc_start: 0.9254 (m-30) cc_final: 0.8755 (p0) REVERT: E 4021 LYS cc_start: 0.9413 (pttp) cc_final: 0.9078 (pttm) REVERT: E 4023 MET cc_start: 0.9153 (tmm) cc_final: 0.8827 (tmm) REVERT: E 4064 MET cc_start: 0.9391 (mtm) cc_final: 0.9053 (mtm) REVERT: E 4065 PHE cc_start: 0.8364 (m-80) cc_final: 0.7839 (m-80) REVERT: E 4152 GLU cc_start: 0.8180 (tt0) cc_final: 0.7764 (tt0) REVERT: E 4170 ILE cc_start: 0.9389 (mt) cc_final: 0.9092 (tp) REVERT: E 4172 GLU cc_start: 0.8820 (mp0) cc_final: 0.8617 (mp0) REVERT: E 4184 MET cc_start: 0.9268 (tmm) cc_final: 0.8754 (tmm) REVERT: E 4244 GLU cc_start: 0.9037 (tt0) cc_final: 0.8558 (tp30) REVERT: E 4635 SER cc_start: 0.9264 (m) cc_final: 0.8963 (p) REVERT: E 4843 LEU cc_start: 0.9653 (tt) cc_final: 0.9123 (mp) REVERT: E 4887 MET cc_start: 0.9114 (mtp) cc_final: 0.8858 (ttm) REVERT: E 4924 VAL cc_start: 0.9627 (m) cc_final: 0.9382 (p) REVERT: E 4989 MET cc_start: 0.8517 (mmm) cc_final: 0.8199 (mmm) REVERT: E 5013 MET cc_start: 0.9126 (mtp) cc_final: 0.8620 (ttm) outliers start: 1 outliers final: 0 residues processed: 1133 average time/residue: 0.9617 time to fit residues: 1944.9952 Evaluate side-chains 877 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 877 time to evaluate : 9.062 ------------------------------------------------------------------------------- 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: 9.9990 chunk 38 optimal weight: 6.9990 chunk 32 optimal weight: 20.0000 chunk 17 optimal weight: 5.9990 chunk 3 optimal weight: 2.9990 chunk 12 optimal weight: 20.0000 chunk 20 optimal weight: 30.0000 chunk 37 optimal weight: 5.9990 chunk 4 optimal weight: 6.9990 chunk 22 optimal weight: 20.0000 chunk 28 optimal weight: 2.9990 overall best weight: 4.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 181 HIS B 413 GLN ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 735 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1598 GLN ** B1665 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1683 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1972 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B2035 HIS ** B2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B2169 GLN B3700 GLN ** B4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5031 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 413 GLN ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G1598 GLN ** G1665 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1683 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1928 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1972 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G2035 HIS ** G2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G2169 GLN G3700 GLN G3830 GLN ** G4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G4728 HIS G4886 HIS ** G4933 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 413 GLN ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I1598 GLN ** I1665 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1683 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I2035 HIS ** I2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I2169 GLN I2931 GLN I3830 GLN ** I3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 413 GLN ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1598 GLN ** E1665 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1683 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1972 ASN E2035 HIS ** E2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E2169 GLN E2931 GLN E3700 GLN ** E4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E4728 HIS ** E4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8042 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 0.084 123720 Z= 0.276 Angle : 0.682 11.569 168736 Z= 0.349 Chirality : 0.039 0.241 19720 Planarity : 0.005 0.075 22200 Dihedral : 5.927 86.960 18292 Min Nonbonded Distance : 2.047 Molprobity Statistics. All-atom Clashscore : 17.38 Ramachandran Plot: Outliers : 0.12 % Allowed : 11.61 % Favored : 88.27 % Rotamer: Outliers : 0.02 % Allowed : 2.40 % Favored : 97.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 1.83 % Twisted General : 0.09 % 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: 0.27 (0.07), residues: 5996 sheet: -1.83 (0.13), residues: 1440 loop : -2.44 (0.08), residues: 5920 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP E 200 HIS 0.009 0.001 HIS B3895 PHE 0.029 0.002 PHE G1748 TYR 0.019 0.002 TYR E1712 ARG 0.008 0.001 ARG I4085 *********************** 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 1038 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 1036 time to evaluate : 9.230 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: F 73 LYS cc_start: 0.9252 (tmmt) cc_final: 0.8986 (tmtt) REVERT: A 73 LYS cc_start: 0.9422 (tmmt) cc_final: 0.9165 (tmtt) REVERT: H 73 LYS cc_start: 0.8968 (tmtt) cc_final: 0.8694 (tmtt) REVERT: J 29 MET cc_start: 0.9154 (tpp) cc_final: 0.8758 (tpp) REVERT: J 73 LYS cc_start: 0.9141 (tmtt) cc_final: 0.8849 (tmtt) REVERT: B 116 MET cc_start: 0.9020 (mtm) cc_final: 0.8627 (mmm) REVERT: B 150 MET cc_start: 0.8899 (tpp) cc_final: 0.8507 (tpp) REVERT: B 195 PHE cc_start: 0.6133 (m-80) cc_final: 0.5878 (m-10) REVERT: B 196 MET cc_start: 0.8899 (tpt) cc_final: 0.8590 (tpp) REVERT: B 202 MET cc_start: 0.8940 (mmp) cc_final: 0.8732 (mmp) REVERT: B 334 MET cc_start: 0.8146 (mmm) cc_final: 0.7641 (mmm) REVERT: B 403 MET cc_start: 0.9522 (mtt) cc_final: 0.9202 (mtp) REVERT: B 467 LYS cc_start: 0.9795 (mmpt) cc_final: 0.9569 (mmmt) REVERT: B 483 MET cc_start: 0.8587 (mmp) cc_final: 0.8273 (mmm) REVERT: B 961 MET cc_start: 0.4911 (mmp) cc_final: 0.4547 (mmp) REVERT: B 1186 ASP cc_start: 0.8854 (m-30) cc_final: 0.8600 (m-30) REVERT: B 1601 MET cc_start: 0.9224 (mpp) cc_final: 0.8928 (mmt) REVERT: B 1608 MET cc_start: 0.7999 (tmm) cc_final: 0.7652 (tmm) REVERT: B 1713 ASP cc_start: 0.8766 (t70) cc_final: 0.8517 (t0) REVERT: B 1939 MET cc_start: 0.9022 (mtt) cc_final: 0.8708 (mmp) REVERT: B 2101 MET cc_start: 0.9204 (ttp) cc_final: 0.8911 (tmm) REVERT: B 2121 PHE cc_start: 0.9321 (m-80) cc_final: 0.8946 (m-80) REVERT: B 2186 MET cc_start: 0.8843 (mmp) cc_final: 0.8345 (mmm) REVERT: B 2198 MET cc_start: 0.9366 (mpp) cc_final: 0.8565 (mpp) REVERT: B 2203 MET cc_start: 0.9045 (pmm) cc_final: 0.8657 (pmm) REVERT: B 2211 MET cc_start: 0.9616 (ttm) cc_final: 0.9031 (tmm) REVERT: B 2292 GLU cc_start: 0.9021 (tp30) cc_final: 0.8610 (tp30) REVERT: B 3652 MET cc_start: 0.8784 (tpp) cc_final: 0.8167 (tpp) REVERT: B 3673 MET cc_start: 0.9326 (ttt) cc_final: 0.9079 (ttp) REVERT: B 3701 LEU cc_start: 0.9639 (tp) cc_final: 0.9404 (tp) REVERT: B 3778 MET cc_start: 0.8898 (ppp) cc_final: 0.8214 (ppp) REVERT: B 3836 MET cc_start: 0.8882 (ptm) cc_final: 0.8589 (ppp) REVERT: B 3968 TYR cc_start: 0.8947 (m-10) cc_final: 0.8426 (m-80) REVERT: B 3984 ARG cc_start: 0.8914 (ptt180) cc_final: 0.8567 (ttp80) REVERT: B 4001 MET cc_start: 0.9368 (mmm) cc_final: 0.8942 (tpt) REVERT: B 4027 LEU cc_start: 0.9556 (mt) cc_final: 0.9312 (mt) REVERT: B 4057 MET cc_start: 0.8756 (mtm) cc_final: 0.8528 (mtm) REVERT: B 4064 MET cc_start: 0.9285 (mtm) cc_final: 0.9014 (mtm) REVERT: B 4094 GLN cc_start: 0.8898 (tp40) cc_final: 0.8638 (tm-30) REVERT: B 4184 MET cc_start: 0.9232 (tmm) cc_final: 0.8668 (tmm) REVERT: B 4823 LEU cc_start: 0.9270 (mp) cc_final: 0.8961 (mp) REVERT: B 4989 MET cc_start: 0.8639 (mmm) cc_final: 0.8434 (mmm) REVERT: B 5013 MET cc_start: 0.9181 (mtp) cc_final: 0.8689 (ttm) REVERT: B 5020 ASP cc_start: 0.9022 (p0) cc_final: 0.8576 (p0) REVERT: G 78 LEU cc_start: 0.9663 (pp) cc_final: 0.9438 (mm) REVERT: G 80 GLU cc_start: 0.9261 (tm-30) cc_final: 0.9025 (tm-30) REVERT: G 116 MET cc_start: 0.9103 (mtm) cc_final: 0.8742 (mmm) REVERT: G 150 MET cc_start: 0.8873 (tpp) cc_final: 0.8458 (tpp) REVERT: G 195 PHE cc_start: 0.5861 (m-80) cc_final: 0.5638 (m-10) REVERT: G 196 MET cc_start: 0.8914 (tpt) cc_final: 0.8501 (tpp) REVERT: G 199 LEU cc_start: 0.9461 (mt) cc_final: 0.9256 (tp) REVERT: G 202 MET cc_start: 0.8931 (mmp) cc_final: 0.8696 (mmp) REVERT: G 334 MET cc_start: 0.7613 (mmm) cc_final: 0.7324 (mmm) REVERT: G 403 MET cc_start: 0.9498 (mtt) cc_final: 0.9109 (mtp) REVERT: G 459 LEU cc_start: 0.8416 (tp) cc_final: 0.7998 (tp) REVERT: G 483 MET cc_start: 0.8675 (mmp) cc_final: 0.8378 (mmm) REVERT: G 961 MET cc_start: 0.4831 (mtm) cc_final: 0.3637 (ttp) REVERT: G 1186 ASP cc_start: 0.8814 (m-30) cc_final: 0.8494 (m-30) REVERT: G 1601 MET cc_start: 0.9329 (mpp) cc_final: 0.8973 (mpp) REVERT: G 1608 MET cc_start: 0.7872 (tmm) cc_final: 0.7614 (tmm) REVERT: G 1748 PHE cc_start: 0.8829 (p90) cc_final: 0.8513 (p90) REVERT: G 2101 MET cc_start: 0.9241 (ttp) cc_final: 0.8946 (tmm) REVERT: G 2121 PHE cc_start: 0.9329 (m-80) cc_final: 0.9120 (m-80) REVERT: G 2186 MET cc_start: 0.8711 (mmp) cc_final: 0.8297 (mmm) REVERT: G 2197 LEU cc_start: 0.9663 (tp) cc_final: 0.9305 (tt) REVERT: G 2198 MET cc_start: 0.9407 (mpp) cc_final: 0.8499 (mpp) REVERT: G 2203 MET cc_start: 0.9144 (pmm) cc_final: 0.8736 (pmm) REVERT: G 2211 MET cc_start: 0.9550 (ttm) cc_final: 0.9267 (mtp) REVERT: G 2292 GLU cc_start: 0.8955 (tp30) cc_final: 0.8727 (tp30) REVERT: G 2874 MET cc_start: -0.0446 (mmm) cc_final: -0.0677 (mmt) REVERT: G 3652 MET cc_start: 0.9249 (tpp) cc_final: 0.8292 (tpp) REVERT: G 3673 MET cc_start: 0.9273 (ttt) cc_final: 0.8988 (ttp) REVERT: G 3778 MET cc_start: 0.8743 (ppp) cc_final: 0.8079 (ppp) REVERT: G 3843 ASP cc_start: 0.9102 (t0) cc_final: 0.8812 (t0) REVERT: G 3968 TYR cc_start: 0.8983 (m-80) cc_final: 0.8589 (m-80) REVERT: G 3984 ARG cc_start: 0.8785 (ptt180) cc_final: 0.8553 (ttp80) REVERT: G 4021 LYS cc_start: 0.9292 (pttp) cc_final: 0.9047 (pttm) REVERT: G 4027 LEU cc_start: 0.9443 (mt) cc_final: 0.8937 (mt) REVERT: G 4044 MET cc_start: 0.9451 (mmp) cc_final: 0.9218 (mmm) REVERT: G 4062 PHE cc_start: 0.9156 (m-80) cc_final: 0.8753 (m-80) REVERT: G 4095 LYS cc_start: 0.9421 (ttpt) cc_final: 0.9192 (pptt) REVERT: G 4156 HIS cc_start: 0.8476 (m90) cc_final: 0.8234 (m90) REVERT: G 4170 ILE cc_start: 0.9383 (mt) cc_final: 0.9176 (tp) REVERT: G 4184 MET cc_start: 0.9332 (tmm) cc_final: 0.8698 (tmm) REVERT: G 4223 ASN cc_start: 0.8966 (t0) cc_final: 0.8704 (t0) REVERT: G 4635 SER cc_start: 0.9324 (m) cc_final: 0.9041 (p) REVERT: G 4823 LEU cc_start: 0.9268 (mp) cc_final: 0.8976 (mp) REVERT: G 4879 MET cc_start: 0.8737 (mmm) cc_final: 0.8384 (mmm) REVERT: G 4887 MET cc_start: 0.9169 (mtp) cc_final: 0.8943 (ttm) REVERT: G 4989 MET cc_start: 0.8521 (tpt) cc_final: 0.8110 (mmm) REVERT: I 116 MET cc_start: 0.9234 (mtm) cc_final: 0.9006 (mtm) REVERT: I 168 ASP cc_start: 0.9086 (m-30) cc_final: 0.8805 (m-30) REVERT: I 196 MET cc_start: 0.8707 (tpt) cc_final: 0.8368 (tpp) REVERT: I 202 MET cc_start: 0.8860 (mmp) cc_final: 0.8611 (mmp) REVERT: I 322 LYS cc_start: 0.8997 (ptpp) cc_final: 0.8513 (tppt) REVERT: I 403 MET cc_start: 0.9519 (mtt) cc_final: 0.9199 (mtp) REVERT: I 483 MET cc_start: 0.8451 (mmp) cc_final: 0.8142 (mmm) REVERT: I 961 MET cc_start: 0.4739 (mtm) cc_final: 0.4462 (ttm) REVERT: I 1186 ASP cc_start: 0.8845 (m-30) cc_final: 0.8603 (m-30) REVERT: I 1220 GLN cc_start: 0.8595 (mm-40) cc_final: 0.8027 (mm-40) REVERT: I 1601 MET cc_start: 0.9284 (mpp) cc_final: 0.8864 (mpp) REVERT: I 1608 MET cc_start: 0.8075 (tmm) cc_final: 0.7730 (tmm) REVERT: I 1713 ASP cc_start: 0.8739 (t70) cc_final: 0.8459 (t0) REVERT: I 1748 PHE cc_start: 0.8920 (p90) cc_final: 0.8714 (p90) REVERT: I 1944 GLU cc_start: 0.8758 (tm-30) cc_final: 0.8509 (tm-30) REVERT: I 2186 MET cc_start: 0.8651 (mmp) cc_final: 0.8266 (mmm) REVERT: I 2197 LEU cc_start: 0.9619 (tp) cc_final: 0.9297 (tp) REVERT: I 2198 MET cc_start: 0.9392 (mpp) cc_final: 0.8864 (mpp) REVERT: I 2291 GLN cc_start: 0.8346 (mp10) cc_final: 0.7995 (mp10) REVERT: I 2457 LEU cc_start: 0.9420 (mt) cc_final: 0.9177 (tt) REVERT: I 2463 LEU cc_start: 0.8313 (mp) cc_final: 0.8089 (mt) REVERT: I 2874 MET cc_start: -0.0842 (mmm) cc_final: -0.1240 (mmt) REVERT: I 2932 MET cc_start: 0.3258 (mmp) cc_final: 0.2427 (ttt) REVERT: I 3652 MET cc_start: 0.9255 (tpp) cc_final: 0.8591 (tpp) REVERT: I 3673 MET cc_start: 0.9244 (ttt) cc_final: 0.8883 (ttp) REVERT: I 3778 MET cc_start: 0.8746 (ppp) cc_final: 0.8101 (ppp) REVERT: I 3782 MET cc_start: 0.8893 (mmm) cc_final: 0.8523 (mmm) REVERT: I 3789 GLU cc_start: 0.8119 (pp20) cc_final: 0.7889 (pp20) REVERT: I 3843 ASP cc_start: 0.9001 (t0) cc_final: 0.8632 (t0) REVERT: I 3968 TYR cc_start: 0.9080 (m-80) cc_final: 0.8820 (m-80) REVERT: I 4021 LYS cc_start: 0.9313 (pttp) cc_final: 0.9047 (pttm) REVERT: I 4044 MET cc_start: 0.9486 (mmp) cc_final: 0.9240 (mmm) REVERT: I 4057 MET cc_start: 0.8945 (mtp) cc_final: 0.8703 (mtm) REVERT: I 4064 MET cc_start: 0.9404 (mtm) cc_final: 0.8854 (mpp) REVERT: I 4065 PHE cc_start: 0.8473 (m-80) cc_final: 0.8032 (m-80) REVERT: I 4184 MET cc_start: 0.9314 (tmm) cc_final: 0.8924 (tmm) REVERT: I 4244 GLU cc_start: 0.9121 (tt0) cc_final: 0.8535 (tp30) REVERT: I 4635 SER cc_start: 0.9284 (m) cc_final: 0.9027 (p) REVERT: I 4843 LEU cc_start: 0.9686 (tt) cc_final: 0.9150 (mp) REVERT: I 4924 VAL cc_start: 0.9649 (m) cc_final: 0.9430 (p) REVERT: I 4954 MET cc_start: 0.8086 (tmm) cc_final: 0.7795 (tmm) REVERT: I 4989 MET cc_start: 0.8370 (mmm) cc_final: 0.8076 (mmm) REVERT: I 5002 GLU cc_start: 0.9156 (mp0) cc_final: 0.8925 (mp0) REVERT: E 116 MET cc_start: 0.9308 (mtm) cc_final: 0.8939 (mmm) REVERT: E 196 MET cc_start: 0.8891 (tpt) cc_final: 0.8492 (tpp) REVERT: E 322 LYS cc_start: 0.9044 (ptpp) cc_final: 0.8536 (tppt) REVERT: E 403 MET cc_start: 0.9484 (mtt) cc_final: 0.9165 (mtp) REVERT: E 483 MET cc_start: 0.8647 (mmp) cc_final: 0.8333 (mmm) REVERT: E 961 MET cc_start: 0.4511 (mtm) cc_final: 0.3940 (ttm) REVERT: E 1186 ASP cc_start: 0.8847 (m-30) cc_final: 0.8503 (m-30) REVERT: E 1601 MET cc_start: 0.9336 (mpp) cc_final: 0.9091 (mmt) REVERT: E 1944 GLU cc_start: 0.8886 (tm-30) cc_final: 0.8684 (tm-30) REVERT: E 2101 MET cc_start: 0.9225 (tmm) cc_final: 0.8931 (tmm) REVERT: E 2186 MET cc_start: 0.8656 (mmp) cc_final: 0.8313 (mmm) REVERT: E 2197 LEU cc_start: 0.9627 (tp) cc_final: 0.9342 (tp) REVERT: E 2198 MET cc_start: 0.9421 (mpp) cc_final: 0.8993 (mpp) REVERT: E 2211 MET cc_start: 0.9469 (ttt) cc_final: 0.9135 (tmm) REVERT: E 2291 GLN cc_start: 0.8402 (mp10) cc_final: 0.8074 (mp10) REVERT: E 2347 GLU cc_start: 0.8607 (pp20) cc_final: 0.7651 (pm20) REVERT: E 2457 LEU cc_start: 0.9453 (mt) cc_final: 0.9220 (tt) REVERT: E 2932 MET cc_start: 0.3175 (mmp) cc_final: 0.2323 (ttt) REVERT: E 3652 MET cc_start: 0.9236 (tpp) cc_final: 0.8595 (tpp) REVERT: E 3673 MET cc_start: 0.9200 (ttt) cc_final: 0.8839 (ttp) REVERT: E 3778 MET cc_start: 0.8776 (ppp) cc_final: 0.8165 (ppp) REVERT: E 3843 ASP cc_start: 0.8990 (t0) cc_final: 0.8728 (t0) REVERT: E 3875 MET cc_start: 0.9096 (mmm) cc_final: 0.8886 (mmm) REVERT: E 3932 ASP cc_start: 0.9306 (m-30) cc_final: 0.8819 (p0) REVERT: E 3968 TYR cc_start: 0.9054 (m-80) cc_final: 0.8774 (m-80) REVERT: E 4021 LYS cc_start: 0.9366 (pttp) cc_final: 0.9112 (pttm) REVERT: E 4023 MET cc_start: 0.9133 (tmm) cc_final: 0.8809 (ppp) REVERT: E 4027 LEU cc_start: 0.9406 (mm) cc_final: 0.8804 (mm) REVERT: E 4044 MET cc_start: 0.9514 (mmp) cc_final: 0.9179 (mmm) REVERT: E 4064 MET cc_start: 0.9456 (mtm) cc_final: 0.8855 (mpp) REVERT: E 4095 LYS cc_start: 0.9448 (ttpt) cc_final: 0.9230 (pptt) REVERT: E 4184 MET cc_start: 0.9392 (tmm) cc_final: 0.8867 (tmm) REVERT: E 4244 GLU cc_start: 0.9139 (tt0) cc_final: 0.8485 (tp30) REVERT: E 4843 LEU cc_start: 0.9687 (tt) cc_final: 0.9159 (mp) REVERT: E 4887 MET cc_start: 0.9180 (mtp) cc_final: 0.8941 (ttm) REVERT: E 4924 VAL cc_start: 0.9639 (m) cc_final: 0.9409 (p) REVERT: E 4954 MET cc_start: 0.8120 (tmm) cc_final: 0.7830 (tmm) REVERT: E 4989 MET cc_start: 0.8513 (mmm) cc_final: 0.8205 (mmm) REVERT: E 5002 GLU cc_start: 0.9168 (mp0) cc_final: 0.8946 (mp0) outliers start: 2 outliers final: 2 residues processed: 1036 average time/residue: 0.9321 time to fit residues: 1731.1755 Evaluate side-chains 841 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 839 time to evaluate : 8.983 ------------------------------------------------------------------------------- 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: 5.9990 chunk 32 optimal weight: 9.9990 chunk 38 optimal weight: 20.0000 chunk 24 optimal weight: 0.8980 chunk 23 optimal weight: 0.9990 chunk 17 optimal weight: 8.9990 chunk 15 optimal weight: 5.9990 chunk 11 optimal weight: 20.0000 chunk 7 optimal weight: 20.0000 chunk 26 optimal weight: 7.9990 chunk 19 optimal weight: 0.9990 overall best weight: 2.9788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 70 GLN ** B 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 113 HIS B 413 GLN ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 735 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1683 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1972 ASN ** B2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2161 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4886 HIS ** B4933 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 113 HIS ** G 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 413 GLN ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1683 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1928 GLN G1972 ASN ** G2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G3830 GLN ** G3900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G4553 ASN ** G4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4933 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 413 GLN ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1683 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1972 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I3830 GLN ** I3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4886 HIS ** I4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 113 HIS ** E 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 413 GLN ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 735 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1665 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1683 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1972 ASN E2005 GLN ** E2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E4805 ASN E4886 HIS ** E4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8007 moved from start: 0.4350 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 123720 Z= 0.183 Angle : 0.619 10.454 168736 Z= 0.314 Chirality : 0.039 0.299 19720 Planarity : 0.004 0.075 22200 Dihedral : 5.797 88.610 18292 Min Nonbonded Distance : 2.101 Molprobity Statistics. All-atom Clashscore : 14.36 Ramachandran Plot: Outliers : 0.13 % Allowed : 9.81 % Favored : 90.06 % Rotamer: Outliers : 0.00 % Allowed : 1.31 % Favored : 98.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 1.83 % Twisted General : 0.09 % 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: -1.51 (0.07), residues: 13356 helix: 0.46 (0.07), residues: 5996 sheet: -1.79 (0.13), residues: 1432 loop : -2.38 (0.08), residues: 5928 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP E 200 HIS 0.005 0.001 HIS B2125 PHE 0.031 0.001 PHE B1748 TYR 0.020 0.001 TYR E3720 ARG 0.006 0.000 ARG G 472 *********************** 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 1067 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1067 time to evaluate : 9.175 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 73 LYS cc_start: 0.9280 (tmmt) cc_final: 0.9029 (tmtt) REVERT: A 73 LYS cc_start: 0.9461 (tmmt) cc_final: 0.9219 (tmtt) REVERT: H 73 LYS cc_start: 0.9009 (tmtt) cc_final: 0.8700 (tmtt) REVERT: J 29 MET cc_start: 0.9099 (tpp) cc_final: 0.8788 (tpp) REVERT: J 73 LYS cc_start: 0.9065 (tmtt) cc_final: 0.8819 (tmtt) REVERT: B 116 MET cc_start: 0.8940 (mtm) cc_final: 0.8587 (mmm) REVERT: B 150 MET cc_start: 0.8974 (tpp) cc_final: 0.8507 (tpp) REVERT: B 168 ASP cc_start: 0.8838 (m-30) cc_final: 0.8534 (t0) REVERT: B 195 PHE cc_start: 0.6137 (m-80) cc_final: 0.5847 (m-10) REVERT: B 196 MET cc_start: 0.8907 (tpt) cc_final: 0.8622 (tpp) REVERT: B 202 MET cc_start: 0.8990 (mmp) cc_final: 0.8712 (mmp) REVERT: B 322 LYS cc_start: 0.9139 (ptpp) cc_final: 0.8660 (mmmt) REVERT: B 334 MET cc_start: 0.8088 (mmm) cc_final: 0.7748 (mmm) REVERT: B 403 MET cc_start: 0.9495 (mtt) cc_final: 0.9192 (mtp) REVERT: B 467 LYS cc_start: 0.9800 (mmpt) cc_final: 0.9597 (mmmt) REVERT: B 483 MET cc_start: 0.8561 (mmp) cc_final: 0.8233 (mmm) REVERT: B 521 LEU cc_start: 0.9521 (mt) cc_final: 0.9287 (mt) REVERT: B 961 MET cc_start: 0.4809 (mmp) cc_final: 0.4053 (mmp) REVERT: B 1601 MET cc_start: 0.9299 (mpp) cc_final: 0.9040 (mmt) REVERT: B 1608 MET cc_start: 0.7941 (tmm) cc_final: 0.7647 (tmm) REVERT: B 1713 ASP cc_start: 0.8781 (t70) cc_final: 0.8508 (t0) REVERT: B 1748 PHE cc_start: 0.8823 (p90) cc_final: 0.8600 (p90) REVERT: B 2101 MET cc_start: 0.9223 (ttp) cc_final: 0.8856 (tmm) REVERT: B 2121 PHE cc_start: 0.9345 (m-80) cc_final: 0.8938 (m-80) REVERT: B 2186 MET cc_start: 0.8840 (mmp) cc_final: 0.8371 (mmm) REVERT: B 2197 LEU cc_start: 0.9665 (tp) cc_final: 0.9332 (tt) REVERT: B 2198 MET cc_start: 0.9395 (mpp) cc_final: 0.8751 (mpp) REVERT: B 2203 MET cc_start: 0.8992 (pmm) cc_final: 0.8630 (pmm) REVERT: B 2208 MET cc_start: 0.9493 (mtp) cc_final: 0.9202 (mtp) REVERT: B 2211 MET cc_start: 0.9575 (ttm) cc_final: 0.8910 (tmm) REVERT: B 2292 GLU cc_start: 0.8933 (tp30) cc_final: 0.8561 (tp30) REVERT: B 2816 MET cc_start: -0.5935 (tpp) cc_final: -0.6205 (ttm) REVERT: B 3652 MET cc_start: 0.8772 (tpp) cc_final: 0.8200 (tpp) REVERT: B 3673 MET cc_start: 0.9275 (ttt) cc_final: 0.9052 (ttp) REVERT: B 3701 LEU cc_start: 0.9656 (tp) cc_final: 0.9374 (tp) REVERT: B 3778 MET cc_start: 0.8830 (ppp) cc_final: 0.8159 (ppp) REVERT: B 3804 ILE cc_start: 0.9349 (mm) cc_final: 0.9078 (mm) REVERT: B 3968 TYR cc_start: 0.8919 (m-10) cc_final: 0.8680 (m-80) REVERT: B 3984 ARG cc_start: 0.8840 (ptt180) cc_final: 0.8589 (ttp80) REVERT: B 4023 MET cc_start: 0.9060 (ttt) cc_final: 0.8547 (ppp) REVERT: B 4027 LEU cc_start: 0.9505 (mt) cc_final: 0.8936 (mt) REVERT: B 4044 MET cc_start: 0.9473 (mmp) cc_final: 0.9230 (mmm) REVERT: B 4056 GLU cc_start: 0.9500 (pm20) cc_final: 0.9298 (pm20) REVERT: B 4057 MET cc_start: 0.9305 (mtm) cc_final: 0.8839 (ttm) REVERT: B 4184 MET cc_start: 0.9217 (tmm) cc_final: 0.8986 (tmm) REVERT: B 4743 MET cc_start: 0.8727 (tpt) cc_final: 0.8321 (tpp) REVERT: B 4823 LEU cc_start: 0.9203 (mp) cc_final: 0.8851 (mp) REVERT: B 5013 MET cc_start: 0.9121 (mtp) cc_final: 0.8801 (mtm) REVERT: G 78 LEU cc_start: 0.9661 (pp) cc_final: 0.9452 (mm) REVERT: G 80 GLU cc_start: 0.9248 (tm-30) cc_final: 0.8993 (tm-30) REVERT: G 116 MET cc_start: 0.8978 (mtm) cc_final: 0.8757 (mtm) REVERT: G 150 MET cc_start: 0.8977 (tpp) cc_final: 0.8508 (tpp) REVERT: G 195 PHE cc_start: 0.5853 (m-80) cc_final: 0.5622 (m-10) REVERT: G 196 MET cc_start: 0.8909 (tpt) cc_final: 0.8619 (tpp) REVERT: G 199 LEU cc_start: 0.9478 (mt) cc_final: 0.9275 (tp) REVERT: G 202 MET cc_start: 0.8915 (mmp) cc_final: 0.8688 (mmp) REVERT: G 322 LYS cc_start: 0.9093 (ptpp) cc_final: 0.8628 (tppt) REVERT: G 334 MET cc_start: 0.7606 (mmm) cc_final: 0.7310 (mmm) REVERT: G 403 MET cc_start: 0.9531 (mtt) cc_final: 0.9187 (mtp) REVERT: G 483 MET cc_start: 0.8590 (mmp) cc_final: 0.8226 (mmm) REVERT: G 961 MET cc_start: 0.4777 (mtm) cc_final: 0.3626 (ttp) REVERT: G 1186 ASP cc_start: 0.8815 (m-30) cc_final: 0.8517 (m-30) REVERT: G 1601 MET cc_start: 0.9341 (mpp) cc_final: 0.9106 (mmt) REVERT: G 1713 ASP cc_start: 0.8692 (t70) cc_final: 0.8461 (t0) REVERT: G 1748 PHE cc_start: 0.8778 (p90) cc_final: 0.8574 (p90) REVERT: G 2101 MET cc_start: 0.9235 (ttp) cc_final: 0.8935 (tmm) REVERT: G 2121 PHE cc_start: 0.9352 (m-80) cc_final: 0.8920 (m-80) REVERT: G 2186 MET cc_start: 0.8747 (mmp) cc_final: 0.8323 (mmm) REVERT: G 2197 LEU cc_start: 0.9680 (tp) cc_final: 0.9319 (tt) REVERT: G 2198 MET cc_start: 0.9397 (mpp) cc_final: 0.8501 (mpp) REVERT: G 2203 MET cc_start: 0.9074 (pmm) cc_final: 0.8667 (pmm) REVERT: G 2211 MET cc_start: 0.9589 (ttm) cc_final: 0.9055 (mtp) REVERT: G 2874 MET cc_start: -0.0359 (mmm) cc_final: -0.0637 (mmt) REVERT: G 3652 MET cc_start: 0.9009 (tpp) cc_final: 0.8372 (tpp) REVERT: G 3673 MET cc_start: 0.9274 (ttt) cc_final: 0.8970 (ttp) REVERT: G 3701 LEU cc_start: 0.9660 (tp) cc_final: 0.9357 (tp) REVERT: G 3778 MET cc_start: 0.8702 (ppp) cc_final: 0.8022 (ppp) REVERT: G 3804 ILE cc_start: 0.9400 (mm) cc_final: 0.9151 (mm) REVERT: G 3843 ASP cc_start: 0.9110 (t0) cc_final: 0.8825 (t0) REVERT: G 3968 TYR cc_start: 0.8940 (m-80) cc_final: 0.8706 (m-80) REVERT: G 3984 ARG cc_start: 0.8747 (ptt180) cc_final: 0.8539 (ttp80) REVERT: G 4021 LYS cc_start: 0.9318 (pttp) cc_final: 0.9105 (pttm) REVERT: G 4027 LEU cc_start: 0.9402 (mt) cc_final: 0.9170 (mt) REVERT: G 4044 MET cc_start: 0.9422 (mmp) cc_final: 0.9212 (mmm) REVERT: G 4065 PHE cc_start: 0.8432 (m-80) cc_final: 0.8019 (m-80) REVERT: G 4095 LYS cc_start: 0.9426 (ttpt) cc_final: 0.9185 (pptt) REVERT: G 4156 HIS cc_start: 0.8463 (m90) cc_final: 0.8247 (m90) REVERT: G 4170 ILE cc_start: 0.9351 (mt) cc_final: 0.9010 (tp) REVERT: G 4223 ASN cc_start: 0.8976 (t0) cc_final: 0.8757 (t0) REVERT: G 4635 SER cc_start: 0.9241 (m) cc_final: 0.8913 (p) REVERT: G 4743 MET cc_start: 0.8617 (tpp) cc_final: 0.8404 (tpp) REVERT: G 4823 LEU cc_start: 0.9205 (mp) cc_final: 0.8864 (mp) REVERT: G 4879 MET cc_start: 0.8931 (mmm) cc_final: 0.8668 (mmm) REVERT: G 4887 MET cc_start: 0.9099 (mtp) cc_final: 0.8875 (ttm) REVERT: G 4989 MET cc_start: 0.8425 (tpt) cc_final: 0.8163 (mmm) REVERT: G 5013 MET cc_start: 0.9229 (mtp) cc_final: 0.8431 (ttp) REVERT: I 116 MET cc_start: 0.9205 (mtm) cc_final: 0.8971 (mtm) REVERT: I 196 MET cc_start: 0.8871 (tpt) cc_final: 0.8544 (tpp) REVERT: I 202 MET cc_start: 0.8834 (mmp) cc_final: 0.8613 (mmp) REVERT: I 322 LYS cc_start: 0.9004 (ptpp) cc_final: 0.8526 (tppt) REVERT: I 403 MET cc_start: 0.9480 (mtt) cc_final: 0.9090 (mtp) REVERT: I 483 MET cc_start: 0.8489 (mmp) cc_final: 0.8207 (mmm) REVERT: I 961 MET cc_start: 0.5217 (mtm) cc_final: 0.4428 (ttp) REVERT: I 1186 ASP cc_start: 0.8753 (m-30) cc_final: 0.8491 (m-30) REVERT: I 1220 GLN cc_start: 0.8536 (mm-40) cc_final: 0.8049 (mm-40) REVERT: I 1601 MET cc_start: 0.9251 (mpp) cc_final: 0.8992 (mmt) REVERT: I 1608 MET cc_start: 0.7869 (tmm) cc_final: 0.7640 (tmm) REVERT: I 1685 LEU cc_start: 0.9743 (tp) cc_final: 0.9540 (tp) REVERT: I 1713 ASP cc_start: 0.8759 (t70) cc_final: 0.8512 (t0) REVERT: I 2186 MET cc_start: 0.8673 (mmp) cc_final: 0.8255 (mmm) REVERT: I 2197 LEU cc_start: 0.9614 (tp) cc_final: 0.9306 (tp) REVERT: I 2198 MET cc_start: 0.9331 (mpp) cc_final: 0.8920 (mpp) REVERT: I 2211 MET cc_start: 0.9511 (ttt) cc_final: 0.9176 (mtp) REVERT: I 2291 GLN cc_start: 0.8744 (mp10) cc_final: 0.8391 (mp10) REVERT: I 2457 LEU cc_start: 0.9426 (mt) cc_final: 0.9207 (tt) REVERT: I 2874 MET cc_start: -0.1213 (mmm) cc_final: -0.1584 (mmt) REVERT: I 2932 MET cc_start: 0.3153 (mmp) cc_final: 0.2372 (ttt) REVERT: I 3652 MET cc_start: 0.9217 (tpp) cc_final: 0.8519 (tpp) REVERT: I 3673 MET cc_start: 0.9278 (ttt) cc_final: 0.8996 (ttp) REVERT: I 3778 MET cc_start: 0.8744 (ppp) cc_final: 0.8476 (ppp) REVERT: I 3789 GLU cc_start: 0.7986 (pp20) cc_final: 0.7764 (pp20) REVERT: I 3843 ASP cc_start: 0.8923 (t0) cc_final: 0.8570 (t0) REVERT: I 3875 MET cc_start: 0.9090 (mmm) cc_final: 0.8826 (mmm) REVERT: I 4021 LYS cc_start: 0.9356 (pttp) cc_final: 0.9143 (pttm) REVERT: I 4027 LEU cc_start: 0.9157 (mm) cc_final: 0.8288 (mm) REVERT: I 4044 MET cc_start: 0.9501 (mmp) cc_final: 0.9229 (mmm) REVERT: I 4065 PHE cc_start: 0.8315 (m-80) cc_final: 0.7945 (m-80) REVERT: I 4184 MET cc_start: 0.9361 (tmm) cc_final: 0.8910 (tmm) REVERT: I 4244 GLU cc_start: 0.8966 (tt0) cc_final: 0.8491 (tp30) REVERT: I 4635 SER cc_start: 0.9250 (m) cc_final: 0.8943 (p) REVERT: I 4743 MET cc_start: 0.8740 (tpt) cc_final: 0.8314 (tpp) REVERT: I 4843 LEU cc_start: 0.9675 (tt) cc_final: 0.9065 (mp) REVERT: I 4852 THR cc_start: 0.8491 (m) cc_final: 0.8174 (m) REVERT: I 4924 VAL cc_start: 0.9644 (m) cc_final: 0.9409 (p) REVERT: I 4954 MET cc_start: 0.8158 (tmm) cc_final: 0.7918 (tmm) REVERT: I 4989 MET cc_start: 0.8423 (mmm) cc_final: 0.8078 (mmm) REVERT: I 5013 MET cc_start: 0.9237 (mtp) cc_final: 0.8437 (ttp) REVERT: E 116 MET cc_start: 0.9272 (mtm) cc_final: 0.9067 (mtm) REVERT: E 196 MET cc_start: 0.8989 (tpt) cc_final: 0.8674 (tpp) REVERT: E 322 LYS cc_start: 0.9026 (ptpp) cc_final: 0.8542 (tppt) REVERT: E 403 MET cc_start: 0.9482 (mtt) cc_final: 0.9085 (mtp) REVERT: E 483 MET cc_start: 0.8752 (mmp) cc_final: 0.8364 (mmm) REVERT: E 961 MET cc_start: 0.4890 (mtm) cc_final: 0.4442 (ttm) REVERT: E 1186 ASP cc_start: 0.8822 (m-30) cc_final: 0.8520 (m-30) REVERT: E 1601 MET cc_start: 0.9326 (mpp) cc_final: 0.9082 (mmt) REVERT: E 1608 MET cc_start: 0.8071 (tmm) cc_final: 0.7844 (tmm) REVERT: E 1685 LEU cc_start: 0.9726 (tp) cc_final: 0.9525 (tp) REVERT: E 2101 MET cc_start: 0.9220 (tmm) cc_final: 0.8928 (tmm) REVERT: E 2186 MET cc_start: 0.8645 (mmp) cc_final: 0.8254 (mmm) REVERT: E 2197 LEU cc_start: 0.9663 (tp) cc_final: 0.9401 (tp) REVERT: E 2198 MET cc_start: 0.9327 (mpp) cc_final: 0.8970 (mpp) REVERT: E 2291 GLN cc_start: 0.8784 (mp10) cc_final: 0.8447 (mp10) REVERT: E 2457 LEU cc_start: 0.9434 (mt) cc_final: 0.9208 (tt) REVERT: E 2932 MET cc_start: 0.3077 (mmp) cc_final: 0.2269 (ttt) REVERT: E 3652 MET cc_start: 0.9226 (tpp) cc_final: 0.8588 (tpp) REVERT: E 3673 MET cc_start: 0.9222 (ttt) cc_final: 0.8920 (ttp) REVERT: E 3702 VAL cc_start: 0.9599 (t) cc_final: 0.9368 (p) REVERT: E 3717 ASP cc_start: 0.8242 (p0) cc_final: 0.8040 (p0) REVERT: E 3778 MET cc_start: 0.8730 (ppp) cc_final: 0.8052 (ppp) REVERT: E 3782 MET cc_start: 0.8899 (mmm) cc_final: 0.8566 (mmm) REVERT: E 3804 ILE cc_start: 0.9356 (mm) cc_final: 0.9088 (mm) REVERT: E 3843 ASP cc_start: 0.8868 (t0) cc_final: 0.8525 (t0) REVERT: E 3875 MET cc_start: 0.9111 (mmm) cc_final: 0.8898 (mmm) REVERT: E 4021 LYS cc_start: 0.9387 (pttp) cc_final: 0.9167 (pttm) REVERT: E 4023 MET cc_start: 0.9152 (tmm) cc_final: 0.8818 (tmm) REVERT: E 4044 MET cc_start: 0.9476 (mmp) cc_final: 0.9214 (mmm) REVERT: E 4095 LYS cc_start: 0.9452 (ttpt) cc_final: 0.9227 (pptt) REVERT: E 4172 GLU cc_start: 0.8786 (mp0) cc_final: 0.8579 (mp0) REVERT: E 4244 GLU cc_start: 0.9081 (tt0) cc_final: 0.8436 (tp30) REVERT: E 4635 SER cc_start: 0.9267 (m) cc_final: 0.8973 (p) REVERT: E 4743 MET cc_start: 0.8158 (mmm) cc_final: 0.7940 (mmt) REVERT: E 4843 LEU cc_start: 0.9680 (tt) cc_final: 0.9127 (mp) REVERT: E 4852 THR cc_start: 0.8651 (m) cc_final: 0.8447 (m) REVERT: E 4887 MET cc_start: 0.9116 (mtp) cc_final: 0.8789 (ttm) REVERT: E 4924 VAL cc_start: 0.9622 (m) cc_final: 0.9380 (p) REVERT: E 4989 MET cc_start: 0.8449 (mmm) cc_final: 0.8126 (mmm) REVERT: E 5013 MET cc_start: 0.9233 (mtp) cc_final: 0.8441 (ttp) outliers start: 0 outliers final: 0 residues processed: 1067 average time/residue: 0.9545 time to fit residues: 1832.6595 Evaluate side-chains 847 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 847 time to evaluate : 9.113 ------------------------------------------------------------------------------- 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: 0.9980 chunk 30 optimal weight: 30.0000 chunk 35 optimal weight: 6.9990 chunk 36 optimal weight: 4.9990 chunk 33 optimal weight: 5.9990 chunk 21 optimal weight: 6.9990 chunk 15 optimal weight: 6.9990 chunk 28 optimal weight: 6.9990 chunk 11 optimal weight: 3.9990 chunk 32 optimal weight: 5.9990 chunk 23 optimal weight: 1.9990 overall best weight: 3.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 413 GLN ** B 446 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 735 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1683 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1972 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2161 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4553 ASN ** B4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4933 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 413 GLN ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1683 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1972 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2253 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G3830 GLN ** G4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4933 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 413 GLN ** I 446 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1683 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1688 HIS ** I1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1972 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I2005 GLN ** I2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I3643 ASN I3830 GLN ** I3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 413 GLN ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1665 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1683 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1953 HIS E1972 ASN ** E2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E3643 ASN ** E4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8030 moved from start: 0.4626 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.058 123720 Z= 0.216 Angle : 0.640 13.049 168736 Z= 0.324 Chirality : 0.039 0.278 19720 Planarity : 0.004 0.074 22200 Dihedral : 5.761 89.287 18292 Min Nonbonded Distance : 2.097 Molprobity Statistics. All-atom Clashscore : 15.93 Ramachandran Plot: Outliers : 0.14 % Allowed : 11.40 % Favored : 88.45 % Rotamer: Outliers : 0.02 % Allowed : 1.06 % Favored : 98.92 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 1.83 % Twisted General : 0.09 % 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: -1.45 (0.07), residues: 13356 helix: 0.52 (0.07), residues: 5980 sheet: -1.84 (0.13), residues: 1452 loop : -2.35 (0.08), residues: 5924 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP I 686 HIS 0.010 0.001 HIS I1688 PHE 0.027 0.002 PHE E 195 TYR 0.021 0.001 TYR E3968 ARG 0.006 0.000 ARG E4913 *********************** 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 1033 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 1031 time to evaluate : 8.997 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: F 73 LYS cc_start: 0.9359 (tmmt) cc_final: 0.9122 (tmtt) REVERT: A 73 LYS cc_start: 0.9468 (tmmt) cc_final: 0.9216 (tmtt) REVERT: H 73 LYS cc_start: 0.8881 (tmtt) cc_final: 0.8601 (tmtt) REVERT: J 29 MET cc_start: 0.9170 (tpp) cc_final: 0.8773 (tpp) REVERT: J 73 LYS cc_start: 0.8917 (tmtt) cc_final: 0.8687 (tmtt) REVERT: B 116 MET cc_start: 0.8931 (mtm) cc_final: 0.8592 (mmm) REVERT: B 150 MET cc_start: 0.8867 (tpp) cc_final: 0.8407 (tpp) REVERT: B 168 ASP cc_start: 0.8921 (m-30) cc_final: 0.8598 (t0) REVERT: B 196 MET cc_start: 0.8890 (tpt) cc_final: 0.8671 (tpp) REVERT: B 202 MET cc_start: 0.8998 (mmp) cc_final: 0.8792 (mmp) REVERT: B 322 LYS cc_start: 0.9168 (ptpp) cc_final: 0.8691 (mmmt) REVERT: B 334 MET cc_start: 0.8161 (mmm) cc_final: 0.7763 (mmm) REVERT: B 403 MET cc_start: 0.9502 (mtt) cc_final: 0.9203 (mtp) REVERT: B 467 LYS cc_start: 0.9801 (mmpt) cc_final: 0.9585 (mmmt) REVERT: B 483 MET cc_start: 0.8584 (mmp) cc_final: 0.8280 (mmm) REVERT: B 961 MET cc_start: 0.5760 (mmp) cc_final: 0.5100 (tpp) REVERT: B 1601 MET cc_start: 0.9241 (mpp) cc_final: 0.8822 (mpp) REVERT: B 1713 ASP cc_start: 0.8760 (t70) cc_final: 0.8414 (t0) REVERT: B 2101 MET cc_start: 0.9164 (ttp) cc_final: 0.8860 (tmm) REVERT: B 2121 PHE cc_start: 0.9346 (m-80) cc_final: 0.8917 (m-80) REVERT: B 2186 MET cc_start: 0.8884 (mmp) cc_final: 0.8397 (mmm) REVERT: B 2197 LEU cc_start: 0.9702 (tp) cc_final: 0.9365 (tt) REVERT: B 2198 MET cc_start: 0.9394 (mpp) cc_final: 0.8743 (mpp) REVERT: B 2203 MET cc_start: 0.9000 (pmm) cc_final: 0.8641 (pmm) REVERT: B 2208 MET cc_start: 0.9450 (mtp) cc_final: 0.9174 (mtp) REVERT: B 2211 MET cc_start: 0.9583 (ttm) cc_final: 0.9005 (tmm) REVERT: B 2291 GLN cc_start: 0.8757 (mp10) cc_final: 0.8534 (mp10) REVERT: B 2292 GLU cc_start: 0.8943 (tp30) cc_final: 0.8601 (tp30) REVERT: B 2816 MET cc_start: -0.5831 (tpp) cc_final: -0.6224 (ttm) REVERT: B 2874 MET cc_start: -0.1120 (mmm) cc_final: -0.1650 (tpp) REVERT: B 3652 MET cc_start: 0.8764 (tpp) cc_final: 0.8139 (tpp) REVERT: B 3673 MET cc_start: 0.9343 (ttt) cc_final: 0.9072 (mtp) REVERT: B 3701 LEU cc_start: 0.9656 (tp) cc_final: 0.9341 (tp) REVERT: B 3778 MET cc_start: 0.8866 (ppp) cc_final: 0.8249 (ppp) REVERT: B 3800 LEU cc_start: 0.9711 (tp) cc_final: 0.9266 (tp) REVERT: B 3804 ILE cc_start: 0.9344 (mm) cc_final: 0.8981 (mm) REVERT: B 3968 TYR cc_start: 0.8890 (m-10) cc_final: 0.8598 (m-80) REVERT: B 3984 ARG cc_start: 0.8833 (ptt180) cc_final: 0.8582 (ttp80) REVERT: B 4044 MET cc_start: 0.9464 (mmp) cc_final: 0.9244 (mmm) REVERT: B 4057 MET cc_start: 0.9288 (mtm) cc_final: 0.9049 (mtm) REVERT: B 4064 MET cc_start: 0.9348 (mtm) cc_final: 0.8948 (mtm) REVERT: B 4184 MET cc_start: 0.9215 (tmm) cc_final: 0.8984 (tmm) REVERT: B 4823 LEU cc_start: 0.9190 (mp) cc_final: 0.8877 (mp) REVERT: B 5013 MET cc_start: 0.9127 (mtp) cc_final: 0.8599 (ttm) REVERT: B 5020 ASP cc_start: 0.9038 (p0) cc_final: 0.8587 (p0) REVERT: G 80 GLU cc_start: 0.9267 (tm-30) cc_final: 0.9021 (tm-30) REVERT: G 150 MET cc_start: 0.8969 (tpp) cc_final: 0.8497 (tpp) REVERT: G 196 MET cc_start: 0.8943 (tpt) cc_final: 0.8675 (tpp) REVERT: G 199 LEU cc_start: 0.9471 (mt) cc_final: 0.9254 (tp) REVERT: G 322 LYS cc_start: 0.9150 (ptpp) cc_final: 0.8685 (tppt) REVERT: G 403 MET cc_start: 0.9517 (mtt) cc_final: 0.9187 (mtp) REVERT: G 483 MET cc_start: 0.8638 (mmp) cc_final: 0.8332 (mmm) REVERT: G 521 LEU cc_start: 0.9657 (mt) cc_final: 0.9455 (mt) REVERT: G 941 MET cc_start: 0.7563 (mpp) cc_final: 0.6971 (mmm) REVERT: G 961 MET cc_start: 0.4749 (mtm) cc_final: 0.4371 (ttm) REVERT: G 1220 GLN cc_start: 0.8555 (mm-40) cc_final: 0.7598 (tt0) REVERT: G 1601 MET cc_start: 0.9306 (mpp) cc_final: 0.9063 (mmt) REVERT: G 1713 ASP cc_start: 0.8786 (t70) cc_final: 0.8550 (t0) REVERT: G 2101 MET cc_start: 0.9254 (ttp) cc_final: 0.8938 (tmm) REVERT: G 2186 MET cc_start: 0.8788 (mmp) cc_final: 0.8362 (mmm) REVERT: G 2197 LEU cc_start: 0.9674 (tp) cc_final: 0.9299 (tt) REVERT: G 2198 MET cc_start: 0.9388 (mpp) cc_final: 0.8599 (mpp) REVERT: G 2203 MET cc_start: 0.9098 (pmm) cc_final: 0.8682 (pmm) REVERT: G 2211 MET cc_start: 0.9549 (ttm) cc_final: 0.8827 (tmm) REVERT: G 2291 GLN cc_start: 0.8623 (mp10) cc_final: 0.8324 (mp10) REVERT: G 2874 MET cc_start: -0.0380 (mmm) cc_final: -0.0616 (mmt) REVERT: G 3652 MET cc_start: 0.8914 (tpp) cc_final: 0.8351 (tpp) REVERT: G 3673 MET cc_start: 0.9256 (ttt) cc_final: 0.8976 (ttp) REVERT: G 3778 MET cc_start: 0.8702 (ppp) cc_final: 0.8046 (ppp) REVERT: G 3804 ILE cc_start: 0.9346 (mm) cc_final: 0.9079 (mm) REVERT: G 3836 MET cc_start: 0.9251 (mmm) cc_final: 0.8918 (mmm) REVERT: G 3843 ASP cc_start: 0.9156 (t0) cc_final: 0.8877 (t0) REVERT: G 3968 TYR cc_start: 0.8910 (m-80) cc_final: 0.8639 (m-80) REVERT: G 3984 ARG cc_start: 0.8736 (ptt180) cc_final: 0.8517 (ttp80) REVERT: G 4001 MET cc_start: 0.9187 (tpt) cc_final: 0.8980 (tpp) REVERT: G 4021 LYS cc_start: 0.9316 (pttp) cc_final: 0.9101 (pttm) REVERT: G 4027 LEU cc_start: 0.9430 (mt) cc_final: 0.9151 (mt) REVERT: G 4044 MET cc_start: 0.9281 (mmm) cc_final: 0.8921 (mmm) REVERT: G 4057 MET cc_start: 0.9158 (mtp) cc_final: 0.8860 (ttm) REVERT: G 4062 PHE cc_start: 0.8946 (m-10) cc_final: 0.8631 (m-10) REVERT: G 4095 LYS cc_start: 0.9431 (ttpt) cc_final: 0.9202 (pptt) REVERT: G 4156 HIS cc_start: 0.8466 (m90) cc_final: 0.8210 (m90) REVERT: G 4170 ILE cc_start: 0.9370 (mt) cc_final: 0.9039 (tp) REVERT: G 4223 ASN cc_start: 0.8964 (t0) cc_final: 0.8747 (t0) REVERT: G 4635 SER cc_start: 0.9270 (m) cc_final: 0.8962 (p) REVERT: G 4743 MET cc_start: 0.8724 (tpp) cc_final: 0.8327 (tpp) REVERT: G 4823 LEU cc_start: 0.9198 (mp) cc_final: 0.8859 (mp) REVERT: G 4879 MET cc_start: 0.8900 (mmm) cc_final: 0.8695 (mmm) REVERT: G 4887 MET cc_start: 0.9126 (mtp) cc_final: 0.8853 (ttm) REVERT: G 4989 MET cc_start: 0.8456 (tpt) cc_final: 0.8170 (mmm) REVERT: G 5013 MET cc_start: 0.9211 (mtp) cc_final: 0.8683 (ttm) REVERT: I 116 MET cc_start: 0.9201 (mtm) cc_final: 0.8973 (mtm) REVERT: I 180 LEU cc_start: 0.9669 (tt) cc_final: 0.9344 (pt) REVERT: I 196 MET cc_start: 0.8803 (tpt) cc_final: 0.8528 (tpp) REVERT: I 322 LYS cc_start: 0.9059 (ptpp) cc_final: 0.8548 (tppt) REVERT: I 403 MET cc_start: 0.9495 (mtt) cc_final: 0.9106 (mtp) REVERT: I 483 MET cc_start: 0.8505 (mmp) cc_final: 0.8234 (mmm) REVERT: I 941 MET cc_start: 0.7365 (mmp) cc_final: 0.7098 (mpp) REVERT: I 1220 GLN cc_start: 0.8608 (mm-40) cc_final: 0.8158 (pm20) REVERT: I 1601 MET cc_start: 0.9213 (mpp) cc_final: 0.8735 (mpp) REVERT: I 1713 ASP cc_start: 0.8770 (t70) cc_final: 0.8457 (t0) REVERT: I 1935 VAL cc_start: 0.8986 (t) cc_final: 0.8756 (t) REVERT: I 2186 MET cc_start: 0.8766 (mmp) cc_final: 0.8340 (mmm) REVERT: I 2197 LEU cc_start: 0.9672 (tp) cc_final: 0.9365 (tp) REVERT: I 2198 MET cc_start: 0.9388 (mpp) cc_final: 0.8957 (mpp) REVERT: I 2211 MET cc_start: 0.9478 (ttt) cc_final: 0.9200 (tmm) REVERT: I 2291 GLN cc_start: 0.8642 (mp10) cc_final: 0.8268 (mp10) REVERT: I 2457 LEU cc_start: 0.9443 (mt) cc_final: 0.9223 (tt) REVERT: I 2874 MET cc_start: -0.0787 (mmm) cc_final: -0.1215 (mmt) REVERT: I 2932 MET cc_start: 0.3240 (mmp) cc_final: 0.2479 (ttt) REVERT: I 3652 MET cc_start: 0.9210 (tpp) cc_final: 0.8521 (tpp) REVERT: I 3673 MET cc_start: 0.9275 (ttt) cc_final: 0.8996 (ttp) REVERT: I 3702 VAL cc_start: 0.9576 (t) cc_final: 0.9349 (p) REVERT: I 3800 LEU cc_start: 0.9699 (tp) cc_final: 0.9312 (tp) REVERT: I 3804 ILE cc_start: 0.9355 (mm) cc_final: 0.9043 (mm) REVERT: I 3836 MET cc_start: 0.9127 (ttt) cc_final: 0.8835 (ttm) REVERT: I 3843 ASP cc_start: 0.8908 (t0) cc_final: 0.8534 (t0) REVERT: I 3875 MET cc_start: 0.9106 (mmm) cc_final: 0.8897 (mmm) REVERT: I 3968 TYR cc_start: 0.9138 (m-80) cc_final: 0.8895 (m-80) REVERT: I 4021 LYS cc_start: 0.9322 (pttp) cc_final: 0.9096 (pttm) REVERT: I 4044 MET cc_start: 0.9500 (mmp) cc_final: 0.9220 (mmm) REVERT: I 4065 PHE cc_start: 0.8347 (m-80) cc_final: 0.7964 (m-80) REVERT: I 4244 GLU cc_start: 0.9035 (tt0) cc_final: 0.8474 (tp30) REVERT: I 4635 SER cc_start: 0.9242 (m) cc_final: 0.8949 (p) REVERT: I 4743 MET cc_start: 0.8868 (tpt) cc_final: 0.8365 (tpp) REVERT: I 4843 LEU cc_start: 0.9661 (tt) cc_final: 0.9131 (mp) REVERT: I 4924 VAL cc_start: 0.9632 (m) cc_final: 0.9409 (p) REVERT: I 4954 MET cc_start: 0.8284 (tmm) cc_final: 0.8057 (tmm) REVERT: I 4989 MET cc_start: 0.8399 (mmm) cc_final: 0.8139 (mmm) REVERT: I 5013 MET cc_start: 0.9211 (mtp) cc_final: 0.8659 (ttm) REVERT: E 180 LEU cc_start: 0.9638 (tt) cc_final: 0.9231 (pt) REVERT: E 196 MET cc_start: 0.8953 (tpt) cc_final: 0.8677 (tpp) REVERT: E 322 LYS cc_start: 0.9058 (ptpp) cc_final: 0.8566 (tppt) REVERT: E 403 MET cc_start: 0.9513 (mtt) cc_final: 0.9199 (mtp) REVERT: E 483 MET cc_start: 0.8620 (mmp) cc_final: 0.8303 (mmm) REVERT: E 521 LEU cc_start: 0.9710 (mt) cc_final: 0.9333 (mt) REVERT: E 941 MET cc_start: 0.7450 (mmp) cc_final: 0.7157 (mpp) REVERT: E 961 MET cc_start: 0.4789 (mtm) cc_final: 0.4343 (ttm) REVERT: E 1220 GLN cc_start: 0.8489 (mm-40) cc_final: 0.8046 (mm-40) REVERT: E 1601 MET cc_start: 0.9311 (mpp) cc_final: 0.8948 (mpp) REVERT: E 1608 MET cc_start: 0.8053 (tmm) cc_final: 0.7816 (tmm) REVERT: E 2101 MET cc_start: 0.9218 (tmm) cc_final: 0.8951 (tmm) REVERT: E 2186 MET cc_start: 0.8740 (mmp) cc_final: 0.8303 (mmm) REVERT: E 2197 LEU cc_start: 0.9681 (tp) cc_final: 0.9400 (tp) REVERT: E 2198 MET cc_start: 0.9391 (mpp) cc_final: 0.8999 (mpp) REVERT: E 2211 MET cc_start: 0.9409 (ttt) cc_final: 0.9170 (tmm) REVERT: E 2291 GLN cc_start: 0.8670 (mp10) cc_final: 0.8318 (mp10) REVERT: E 2292 GLU cc_start: 0.9106 (tp30) cc_final: 0.8767 (tp30) REVERT: E 2457 LEU cc_start: 0.9432 (mt) cc_final: 0.9207 (tt) REVERT: E 2932 MET cc_start: 0.3061 (mmp) cc_final: 0.2269 (ttt) REVERT: E 3652 MET cc_start: 0.9232 (tpp) cc_final: 0.8587 (tpp) REVERT: E 3673 MET cc_start: 0.9218 (ttt) cc_final: 0.8933 (ttp) REVERT: E 3702 VAL cc_start: 0.9596 (t) cc_final: 0.9381 (p) REVERT: E 3778 MET cc_start: 0.8755 (ppp) cc_final: 0.8089 (ppp) REVERT: E 3800 LEU cc_start: 0.9717 (tp) cc_final: 0.9280 (tp) REVERT: E 3804 ILE cc_start: 0.9333 (mm) cc_final: 0.8983 (mm) REVERT: E 3843 ASP cc_start: 0.8857 (t0) cc_final: 0.8527 (t0) REVERT: E 3968 TYR cc_start: 0.9123 (m-80) cc_final: 0.8845 (m-80) REVERT: E 4021 LYS cc_start: 0.9367 (pttp) cc_final: 0.9145 (pttm) REVERT: E 4044 MET cc_start: 0.9523 (mmp) cc_final: 0.9219 (mmm) REVERT: E 4057 MET cc_start: 0.9226 (mtp) cc_final: 0.9020 (mtm) REVERT: E 4095 LYS cc_start: 0.9461 (ttpt) cc_final: 0.9254 (pptt) REVERT: E 4191 GLU cc_start: 0.7644 (pm20) cc_final: 0.7329 (pm20) REVERT: E 4244 GLU cc_start: 0.9023 (tt0) cc_final: 0.8421 (tp30) REVERT: E 4635 SER cc_start: 0.9241 (m) cc_final: 0.8937 (p) REVERT: E 4743 MET cc_start: 0.8209 (mmm) cc_final: 0.7872 (mmt) REVERT: E 4843 LEU cc_start: 0.9668 (tt) cc_final: 0.9162 (mp) REVERT: E 4887 MET cc_start: 0.9068 (mtp) cc_final: 0.8696 (ttm) REVERT: E 4924 VAL cc_start: 0.9631 (m) cc_final: 0.9404 (p) REVERT: E 4989 MET cc_start: 0.8404 (mmm) cc_final: 0.8127 (mmm) REVERT: E 5013 MET cc_start: 0.9207 (mtp) cc_final: 0.8657 (ttm) outliers start: 2 outliers final: 0 residues processed: 1033 average time/residue: 0.9365 time to fit residues: 1741.3821 Evaluate side-chains 821 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 821 time to evaluate : 8.970 ------------------------------------------------------------------------------- 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: 3.9990 chunk 23 optimal weight: 6.9990 chunk 18 optimal weight: 20.0000 chunk 26 optimal weight: 9.9990 chunk 39 optimal weight: 7.9990 chunk 36 optimal weight: 6.9990 chunk 31 optimal weight: 9.9990 chunk 3 optimal weight: 5.9990 chunk 24 optimal weight: 1.9990 chunk 19 optimal weight: 5.9990 chunk 25 optimal weight: 5.9990 overall best weight: 4.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 203 ASN B 413 GLN ** B 446 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 735 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 838 HIS ** B1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1683 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1972 ASN ** B2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2161 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 413 GLN ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 735 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 838 HIS ** G1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1683 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1972 ASN ** G2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2253 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G3830 GLN ** G4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4933 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 413 GLN ** I 446 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 838 HIS ** I1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1688 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1972 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2161 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I3830 GLN ** I3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 413 GLN ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 735 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 838 HIS ** E1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1665 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1683 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1972 ASN ** E2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8056 moved from start: 0.4929 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.058 123720 Z= 0.262 Angle : 0.676 11.919 168736 Z= 0.343 Chirality : 0.040 0.286 19720 Planarity : 0.005 0.098 22200 Dihedral : 5.896 88.328 18292 Min Nonbonded Distance : 2.069 Molprobity Statistics. All-atom Clashscore : 17.84 Ramachandran Plot: Outliers : 0.15 % Allowed : 11.46 % Favored : 88.39 % Rotamer: Outliers : 0.00 % Allowed : 0.70 % Favored : 99.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 1.83 % Twisted General : 0.09 % 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: -1.54 (0.07), residues: 13356 helix: 0.42 (0.07), residues: 6048 sheet: -1.85 (0.14), residues: 1356 loop : -2.39 (0.08), residues: 5952 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP I 200 HIS 0.010 0.001 HIS I1688 PHE 0.025 0.002 PHE B1748 TYR 0.021 0.002 TYR E3720 ARG 0.021 0.001 ARG I4180 *********************** 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 986 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 986 time to evaluate : 9.202 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: F 73 LYS cc_start: 0.9239 (tmmt) cc_final: 0.8990 (tmtt) REVERT: A 73 LYS cc_start: 0.9205 (tmmt) cc_final: 0.8790 (tmtt) REVERT: H 73 LYS cc_start: 0.9115 (tmtt) cc_final: 0.8763 (tmtt) REVERT: J 29 MET cc_start: 0.9160 (tpp) cc_final: 0.8795 (tpp) REVERT: J 73 LYS cc_start: 0.8903 (tmtt) cc_final: 0.8682 (tmtt) REVERT: B 78 LEU cc_start: 0.9220 (mm) cc_final: 0.8831 (mm) REVERT: B 116 MET cc_start: 0.8998 (mtm) cc_final: 0.8651 (mmm) REVERT: B 150 MET cc_start: 0.8876 (tpp) cc_final: 0.8391 (tpp) REVERT: B 168 ASP cc_start: 0.8940 (m-30) cc_final: 0.8582 (t0) REVERT: B 202 MET cc_start: 0.9003 (mmp) cc_final: 0.8785 (mmp) REVERT: B 322 LYS cc_start: 0.9146 (ptpp) cc_final: 0.8604 (mmmt) REVERT: B 334 MET cc_start: 0.8245 (mmm) cc_final: 0.7855 (mmm) REVERT: B 403 MET cc_start: 0.9497 (mtt) cc_final: 0.9201 (mtp) REVERT: B 467 LYS cc_start: 0.9804 (mmpt) cc_final: 0.9584 (mmmt) REVERT: B 483 MET cc_start: 0.8650 (mmp) cc_final: 0.8397 (mmm) REVERT: B 1220 GLN cc_start: 0.8638 (mm-40) cc_final: 0.8108 (pm20) REVERT: B 1601 MET cc_start: 0.9262 (mpp) cc_final: 0.8863 (mpp) REVERT: B 1713 ASP cc_start: 0.8806 (t70) cc_final: 0.8535 (t0) REVERT: B 1748 PHE cc_start: 0.8923 (p90) cc_final: 0.8700 (p90) REVERT: B 2101 MET cc_start: 0.9173 (ttp) cc_final: 0.8937 (tmm) REVERT: B 2186 MET cc_start: 0.8887 (mmp) cc_final: 0.8386 (mmm) REVERT: B 2197 LEU cc_start: 0.9726 (tp) cc_final: 0.9400 (tt) REVERT: B 2198 MET cc_start: 0.9397 (mpp) cc_final: 0.8747 (mpp) REVERT: B 2203 MET cc_start: 0.9050 (pmm) cc_final: 0.8694 (pmm) REVERT: B 2208 MET cc_start: 0.9396 (mtp) cc_final: 0.9110 (mtp) REVERT: B 2211 MET cc_start: 0.9584 (ttm) cc_final: 0.9001 (tmm) REVERT: B 2291 GLN cc_start: 0.8449 (mp10) cc_final: 0.8225 (mp10) REVERT: B 2292 GLU cc_start: 0.9006 (tp30) cc_final: 0.8693 (tp30) REVERT: B 2816 MET cc_start: -0.5785 (tpp) cc_final: -0.6201 (ttm) REVERT: B 2874 MET cc_start: -0.1146 (mmm) cc_final: -0.1648 (tpp) REVERT: B 3652 MET cc_start: 0.8818 (tpp) cc_final: 0.8166 (tpp) REVERT: B 3673 MET cc_start: 0.9312 (ttt) cc_final: 0.9030 (mtp) REVERT: B 3778 MET cc_start: 0.8818 (ppp) cc_final: 0.8183 (ppp) REVERT: B 3804 ILE cc_start: 0.9373 (mm) cc_final: 0.9083 (mm) REVERT: B 3968 TYR cc_start: 0.8969 (m-10) cc_final: 0.8669 (m-80) REVERT: B 3984 ARG cc_start: 0.8772 (ptt180) cc_final: 0.8557 (ttp80) REVERT: B 4023 MET cc_start: 0.9179 (ttt) cc_final: 0.8766 (tmm) REVERT: B 4064 MET cc_start: 0.9347 (mtm) cc_final: 0.9041 (mtm) REVERT: B 4184 MET cc_start: 0.9183 (tmm) cc_final: 0.8687 (tmm) REVERT: B 4743 MET cc_start: 0.8811 (tpt) cc_final: 0.8531 (tpp) REVERT: B 4823 LEU cc_start: 0.9265 (mp) cc_final: 0.8850 (mp) REVERT: B 5013 MET cc_start: 0.9106 (mtp) cc_final: 0.8846 (mtm) REVERT: G 80 GLU cc_start: 0.9263 (tm-30) cc_final: 0.9041 (tm-30) REVERT: G 116 MET cc_start: 0.9090 (mtm) cc_final: 0.8607 (mmm) REVERT: G 150 MET cc_start: 0.8989 (tpp) cc_final: 0.8500 (tpp) REVERT: G 196 MET cc_start: 0.8953 (tpt) cc_final: 0.8731 (tpp) REVERT: G 199 LEU cc_start: 0.9479 (mt) cc_final: 0.9251 (tp) REVERT: G 322 LYS cc_start: 0.9125 (ptpp) cc_final: 0.8680 (tppt) REVERT: G 334 MET cc_start: 0.7651 (mmm) cc_final: 0.7431 (mmm) REVERT: G 403 MET cc_start: 0.9520 (mtt) cc_final: 0.9200 (mtp) REVERT: G 483 MET cc_start: 0.8673 (mmp) cc_final: 0.8454 (mmm) REVERT: G 941 MET cc_start: 0.7869 (mpp) cc_final: 0.7327 (mmm) REVERT: G 1220 GLN cc_start: 0.8514 (mm-40) cc_final: 0.7998 (pm20) REVERT: G 1601 MET cc_start: 0.9242 (mpp) cc_final: 0.8847 (mpp) REVERT: G 1713 ASP cc_start: 0.8806 (t70) cc_final: 0.8583 (t0) REVERT: G 1748 PHE cc_start: 0.8907 (p90) cc_final: 0.8657 (p90) REVERT: G 2101 MET cc_start: 0.9198 (ttp) cc_final: 0.8957 (tmm) REVERT: G 2186 MET cc_start: 0.8898 (mmp) cc_final: 0.8437 (mmm) REVERT: G 2197 LEU cc_start: 0.9691 (tp) cc_final: 0.9346 (tt) REVERT: G 2198 MET cc_start: 0.9385 (mpp) cc_final: 0.8483 (mpp) REVERT: G 2203 MET cc_start: 0.9140 (pmm) cc_final: 0.8709 (pmm) REVERT: G 2208 MET cc_start: 0.9687 (mtp) cc_final: 0.9399 (mtp) REVERT: G 2211 MET cc_start: 0.9581 (ttm) cc_final: 0.8888 (tmm) REVERT: G 2291 GLN cc_start: 0.8593 (mp10) cc_final: 0.8306 (mp10) REVERT: G 2347 GLU cc_start: 0.8103 (pp20) cc_final: 0.7407 (pm20) REVERT: G 2874 MET cc_start: -0.0505 (mmm) cc_final: -0.0777 (mmt) REVERT: G 3652 MET cc_start: 0.8929 (tpp) cc_final: 0.8355 (tpp) REVERT: G 3673 MET cc_start: 0.9234 (ttt) cc_final: 0.8996 (ttp) REVERT: G 3702 VAL cc_start: 0.9513 (t) cc_final: 0.9249 (p) REVERT: G 3778 MET cc_start: 0.8740 (ppp) cc_final: 0.8117 (ppp) REVERT: G 3804 ILE cc_start: 0.9362 (mm) cc_final: 0.9075 (mm) REVERT: G 3836 MET cc_start: 0.9231 (mmm) cc_final: 0.8886 (mmm) REVERT: G 3843 ASP cc_start: 0.9169 (t0) cc_final: 0.8905 (t0) REVERT: G 3968 TYR cc_start: 0.8994 (m-80) cc_final: 0.8685 (m-80) REVERT: G 3984 ARG cc_start: 0.8778 (ptt180) cc_final: 0.8543 (ttp80) REVERT: G 4001 MET cc_start: 0.9296 (tpt) cc_final: 0.9024 (tpp) REVERT: G 4021 LYS cc_start: 0.9308 (pttp) cc_final: 0.9076 (pttm) REVERT: G 4027 LEU cc_start: 0.9457 (mt) cc_final: 0.9196 (mt) REVERT: G 4044 MET cc_start: 0.9293 (mmm) cc_final: 0.8944 (mmm) REVERT: G 4062 PHE cc_start: 0.9037 (m-10) cc_final: 0.8711 (m-10) REVERT: G 4095 LYS cc_start: 0.9464 (ttpt) cc_final: 0.9242 (pptt) REVERT: G 4156 HIS cc_start: 0.8499 (m90) cc_final: 0.8250 (m90) REVERT: G 4170 ILE cc_start: 0.9379 (mt) cc_final: 0.9051 (tp) REVERT: G 4172 GLU cc_start: 0.8964 (mp0) cc_final: 0.8758 (mp0) REVERT: G 4635 SER cc_start: 0.9269 (m) cc_final: 0.8977 (p) REVERT: G 4743 MET cc_start: 0.8780 (tpp) cc_final: 0.8404 (tpp) REVERT: G 4823 LEU cc_start: 0.9237 (mp) cc_final: 0.8839 (mp) REVERT: G 4887 MET cc_start: 0.9142 (mtp) cc_final: 0.8852 (ttm) REVERT: G 5013 MET cc_start: 0.9209 (mtp) cc_final: 0.8671 (ttm) REVERT: I 81 MET cc_start: 0.9248 (tmm) cc_final: 0.9006 (tmm) REVERT: I 196 MET cc_start: 0.8638 (tpt) cc_final: 0.8372 (tpt) REVERT: I 322 LYS cc_start: 0.9066 (ptpp) cc_final: 0.8519 (tppt) REVERT: I 403 MET cc_start: 0.9482 (mtt) cc_final: 0.9101 (mtp) REVERT: I 483 MET cc_start: 0.8640 (mmp) cc_final: 0.8384 (mmm) REVERT: I 941 MET cc_start: 0.7504 (mmp) cc_final: 0.7108 (mpp) REVERT: I 1220 GLN cc_start: 0.8628 (mm-40) cc_final: 0.8264 (pm20) REVERT: I 1601 MET cc_start: 0.9195 (mpp) cc_final: 0.8724 (mpp) REVERT: I 1713 ASP cc_start: 0.8826 (t70) cc_final: 0.8515 (t0) REVERT: I 1935 VAL cc_start: 0.9011 (t) cc_final: 0.8775 (t) REVERT: I 2186 MET cc_start: 0.8860 (mmp) cc_final: 0.8398 (mmm) REVERT: I 2197 LEU cc_start: 0.9648 (tp) cc_final: 0.9326 (tp) REVERT: I 2198 MET cc_start: 0.9344 (mpp) cc_final: 0.8889 (mpp) REVERT: I 2211 MET cc_start: 0.9499 (ttt) cc_final: 0.9103 (tmm) REVERT: I 2291 GLN cc_start: 0.8586 (mp10) cc_final: 0.8215 (mp10) REVERT: I 2457 LEU cc_start: 0.9431 (mt) cc_final: 0.9212 (tt) REVERT: I 2874 MET cc_start: -0.0817 (mmm) cc_final: -0.1143 (mmt) REVERT: I 2932 MET cc_start: 0.3201 (mmp) cc_final: 0.2459 (ttt) REVERT: I 3652 MET cc_start: 0.9159 (tpp) cc_final: 0.8494 (tpp) REVERT: I 3673 MET cc_start: 0.9262 (ttt) cc_final: 0.9005 (ttp) REVERT: I 3702 VAL cc_start: 0.9538 (t) cc_final: 0.9333 (p) REVERT: I 3778 MET cc_start: 0.8783 (ppp) cc_final: 0.8098 (ppp) REVERT: I 3804 ILE cc_start: 0.9345 (mm) cc_final: 0.9100 (mm) REVERT: I 3836 MET cc_start: 0.9108 (ttt) cc_final: 0.8893 (ttm) REVERT: I 3843 ASP cc_start: 0.8908 (t0) cc_final: 0.8569 (t0) REVERT: I 3968 TYR cc_start: 0.9168 (m-80) cc_final: 0.8895 (m-80) REVERT: I 4001 MET cc_start: 0.9356 (mmm) cc_final: 0.9137 (mmm) REVERT: I 4021 LYS cc_start: 0.9317 (pttp) cc_final: 0.8916 (pttp) REVERT: I 4023 MET cc_start: 0.8922 (ppp) cc_final: 0.8591 (ppp) REVERT: I 4027 LEU cc_start: 0.9254 (mm) cc_final: 0.8491 (mt) REVERT: I 4044 MET cc_start: 0.9484 (mmp) cc_final: 0.9192 (mmm) REVERT: I 4057 MET cc_start: 0.9170 (mtp) cc_final: 0.8776 (ttm) REVERT: I 4244 GLU cc_start: 0.8930 (tt0) cc_final: 0.8424 (tp30) REVERT: I 4843 LEU cc_start: 0.9692 (tt) cc_final: 0.9144 (mp) REVERT: I 4924 VAL cc_start: 0.9654 (m) cc_final: 0.9431 (p) REVERT: I 4954 MET cc_start: 0.8368 (tmm) cc_final: 0.8124 (tmm) REVERT: I 4989 MET cc_start: 0.8467 (mmm) cc_final: 0.8220 (mmm) REVERT: I 5013 MET cc_start: 0.9203 (mtp) cc_final: 0.8644 (ttm) REVERT: E 81 MET cc_start: 0.9287 (tmm) cc_final: 0.9056 (tmm) REVERT: E 116 MET cc_start: 0.9233 (mtm) cc_final: 0.8688 (mmm) REVERT: E 196 MET cc_start: 0.8968 (tpt) cc_final: 0.8723 (tpp) REVERT: E 322 LYS cc_start: 0.9092 (ptpp) cc_final: 0.8572 (tppt) REVERT: E 403 MET cc_start: 0.9516 (mtt) cc_final: 0.9195 (mtp) REVERT: E 483 MET cc_start: 0.8697 (mmp) cc_final: 0.8459 (mmm) REVERT: E 941 MET cc_start: 0.7359 (mmp) cc_final: 0.7068 (mpp) REVERT: E 961 MET cc_start: 0.4872 (mtm) cc_final: 0.4424 (ttm) REVERT: E 1220 GLN cc_start: 0.8488 (mm-40) cc_final: 0.7824 (mm-40) REVERT: E 1601 MET cc_start: 0.9249 (mpp) cc_final: 0.8851 (mpp) REVERT: E 1608 MET cc_start: 0.8026 (tmm) cc_final: 0.7823 (tmm) REVERT: E 2101 MET cc_start: 0.9226 (tmm) cc_final: 0.8959 (tmm) REVERT: E 2186 MET cc_start: 0.8839 (mmp) cc_final: 0.8407 (mmm) REVERT: E 2197 LEU cc_start: 0.9660 (tp) cc_final: 0.9377 (tp) REVERT: E 2198 MET cc_start: 0.9347 (mpp) cc_final: 0.8916 (mpp) REVERT: E 2211 MET cc_start: 0.9488 (ttt) cc_final: 0.9167 (mtp) REVERT: E 2291 GLN cc_start: 0.8756 (mp10) cc_final: 0.8508 (mp10) REVERT: E 2347 GLU cc_start: 0.8186 (pp20) cc_final: 0.7617 (pm20) REVERT: E 2457 LEU cc_start: 0.9453 (mt) cc_final: 0.9234 (tt) REVERT: E 2932 MET cc_start: 0.2922 (mmp) cc_final: 0.2178 (ttt) REVERT: E 3652 MET cc_start: 0.9163 (tpp) cc_final: 0.8514 (tpp) REVERT: E 3673 MET cc_start: 0.9237 (ttt) cc_final: 0.8925 (ttp) REVERT: E 3702 VAL cc_start: 0.9612 (t) cc_final: 0.9392 (p) REVERT: E 3804 ILE cc_start: 0.9381 (mm) cc_final: 0.9105 (mm) REVERT: E 3843 ASP cc_start: 0.8872 (t0) cc_final: 0.8595 (t0) REVERT: E 3968 TYR cc_start: 0.9184 (m-80) cc_final: 0.8882 (m-80) REVERT: E 4023 MET cc_start: 0.9486 (ttp) cc_final: 0.8948 (tmm) REVERT: E 4044 MET cc_start: 0.9517 (mmp) cc_final: 0.9235 (mmm) REVERT: E 4095 LYS cc_start: 0.9475 (ttpt) cc_final: 0.9275 (pptt) REVERT: E 4244 GLU cc_start: 0.8988 (tt0) cc_final: 0.8516 (tp30) REVERT: E 4743 MET cc_start: 0.8359 (mmm) cc_final: 0.7938 (mmt) REVERT: E 4796 MET cc_start: 0.9053 (tpp) cc_final: 0.8825 (tpt) REVERT: E 4843 LEU cc_start: 0.9674 (tt) cc_final: 0.9168 (mp) REVERT: E 4887 MET cc_start: 0.9105 (mtp) cc_final: 0.8720 (ttm) REVERT: E 4924 VAL cc_start: 0.9644 (m) cc_final: 0.9407 (p) REVERT: E 4989 MET cc_start: 0.8431 (mmm) cc_final: 0.8125 (mmm) REVERT: E 5013 MET cc_start: 0.9202 (mtp) cc_final: 0.8638 (ttm) outliers start: 0 outliers final: 0 residues processed: 986 average time/residue: 0.9405 time to fit residues: 1673.2674 Evaluate side-chains 811 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 811 time to evaluate : 8.408 ------------------------------------------------------------------------------- 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: 8.9990 chunk 29 optimal weight: 1.9990 chunk 4 optimal weight: 1.9990 chunk 8 optimal weight: 7.9990 chunk 31 optimal weight: 7.9990 chunk 13 optimal weight: 8.9990 chunk 32 optimal weight: 8.9990 chunk 5 optimal weight: 6.9990 chunk 27 optimal weight: 4.9990 chunk 1 optimal weight: 6.9990 overall best weight: 4.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 70 GLN ** B 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 413 GLN ** B 446 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 735 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1683 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1972 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2161 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4805 ASN ** B4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 413 GLN ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 735 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1683 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1972 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2161 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2253 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G3700 GLN G3830 GLN ** G4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G4805 ASN ** G4933 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 413 GLN ** I 446 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1683 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1972 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2161 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I3830 GLN ** I3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4805 ASN ** I4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 413 GLN ** E 446 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 735 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1683 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1972 ASN ** E2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E4805 ASN ** E4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8059 moved from start: 0.5162 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.055 123720 Z= 0.252 Angle : 0.676 11.517 168736 Z= 0.342 Chirality : 0.040 0.264 19720 Planarity : 0.005 0.076 22200 Dihedral : 5.905 85.064 18292 Min Nonbonded Distance : 2.070 Molprobity Statistics. All-atom Clashscore : 17.74 Ramachandran Plot: Outliers : 0.13 % Allowed : 11.66 % Favored : 88.21 % Rotamer: Outliers : 0.00 % Allowed : 0.46 % Favored : 99.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 1.83 % Twisted General : 0.10 % 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: -1.54 (0.07), residues: 13356 helix: 0.40 (0.07), residues: 6044 sheet: -1.86 (0.13), residues: 1392 loop : -2.38 (0.08), residues: 5920 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP I 200 HIS 0.010 0.001 HIS I1688 PHE 0.026 0.002 PHE G1748 TYR 0.024 0.002 TYR G4851 ARG 0.011 0.001 ARG I4180 ********************** 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 965 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 965 time to evaluate : 9.204 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: A 73 LYS cc_start: 0.9341 (tmmt) cc_final: 0.9070 (tmtt) REVERT: J 29 MET cc_start: 0.9171 (tpp) cc_final: 0.8783 (tpp) REVERT: J 73 LYS cc_start: 0.8917 (tmtt) cc_final: 0.8699 (tmtt) REVERT: B 78 LEU cc_start: 0.9240 (mm) cc_final: 0.8862 (mm) REVERT: B 116 MET cc_start: 0.8968 (mtm) cc_final: 0.8679 (mmm) REVERT: B 150 MET cc_start: 0.8928 (tpp) cc_final: 0.8433 (tpp) REVERT: B 322 LYS cc_start: 0.9137 (ptpp) cc_final: 0.8526 (tppt) REVERT: B 334 MET cc_start: 0.8364 (mmm) cc_final: 0.7980 (mmm) REVERT: B 403 MET cc_start: 0.9496 (mtt) cc_final: 0.9201 (mtp) REVERT: B 467 LYS cc_start: 0.9805 (mmpt) cc_final: 0.9586 (mmmt) REVERT: B 483 MET cc_start: 0.8653 (mmp) cc_final: 0.8388 (mmm) REVERT: B 961 MET cc_start: 0.3263 (tpp) cc_final: 0.2593 (tpp) REVERT: B 1220 GLN cc_start: 0.8645 (mm-40) cc_final: 0.8160 (pm20) REVERT: B 1601 MET cc_start: 0.9191 (mpp) cc_final: 0.8720 (mpp) REVERT: B 1713 ASP cc_start: 0.8756 (t70) cc_final: 0.8489 (t0) REVERT: B 2101 MET cc_start: 0.9185 (ttp) cc_final: 0.8932 (tmm) REVERT: B 2186 MET cc_start: 0.8925 (mmp) cc_final: 0.8395 (mmm) REVERT: B 2197 LEU cc_start: 0.9729 (tp) cc_final: 0.9404 (tt) REVERT: B 2198 MET cc_start: 0.9389 (mpp) cc_final: 0.8747 (mpp) REVERT: B 2203 MET cc_start: 0.9048 (pmm) cc_final: 0.8664 (pmm) REVERT: B 2211 MET cc_start: 0.9564 (ttm) cc_final: 0.8926 (tmm) REVERT: B 2291 GLN cc_start: 0.8662 (mp10) cc_final: 0.8378 (mp10) REVERT: B 2816 MET cc_start: -0.5812 (tpp) cc_final: -0.6240 (ttm) REVERT: B 2874 MET cc_start: -0.1245 (mmm) cc_final: -0.1741 (tpp) REVERT: B 3652 MET cc_start: 0.8823 (tpp) cc_final: 0.8169 (tpp) REVERT: B 3673 MET cc_start: 0.9326 (ttt) cc_final: 0.9068 (mtp) REVERT: B 3778 MET cc_start: 0.8846 (ppp) cc_final: 0.8149 (ppp) REVERT: B 3800 LEU cc_start: 0.9689 (tp) cc_final: 0.9236 (tp) REVERT: B 3804 ILE cc_start: 0.9368 (mm) cc_final: 0.9014 (mm) REVERT: B 3968 TYR cc_start: 0.8968 (m-10) cc_final: 0.8694 (m-80) REVERT: B 3984 ARG cc_start: 0.8826 (ptt180) cc_final: 0.8571 (ttp80) REVERT: B 4044 MET cc_start: 0.9408 (mmp) cc_final: 0.9099 (mmm) REVERT: B 4064 MET cc_start: 0.9371 (mtm) cc_final: 0.9043 (mtm) REVERT: B 4097 MET cc_start: 0.8565 (mmp) cc_final: 0.8306 (mmp) REVERT: B 4156 HIS cc_start: 0.8448 (m90) cc_final: 0.8237 (m90) REVERT: B 4184 MET cc_start: 0.9308 (tmm) cc_final: 0.9063 (tmm) REVERT: B 4635 SER cc_start: 0.9237 (m) cc_final: 0.8946 (p) REVERT: B 4743 MET cc_start: 0.8857 (tpt) cc_final: 0.8348 (tpp) REVERT: B 5013 MET cc_start: 0.9091 (mtp) cc_final: 0.8831 (mtm) REVERT: G 80 GLU cc_start: 0.9255 (tm-30) cc_final: 0.9048 (tm-30) REVERT: G 150 MET cc_start: 0.8904 (tpp) cc_final: 0.8433 (tpp) REVERT: G 196 MET cc_start: 0.8922 (tpt) cc_final: 0.8719 (tpp) REVERT: G 199 LEU cc_start: 0.9493 (mt) cc_final: 0.9263 (tp) REVERT: G 322 LYS cc_start: 0.9129 (ptpp) cc_final: 0.8658 (tppt) REVERT: G 403 MET cc_start: 0.9490 (mtt) cc_final: 0.9192 (mtp) REVERT: G 483 MET cc_start: 0.8669 (mmp) cc_final: 0.8455 (mmm) REVERT: G 961 MET cc_start: 0.5431 (mtm) cc_final: 0.5195 (ttm) REVERT: G 1220 GLN cc_start: 0.8662 (mm-40) cc_final: 0.8199 (pm20) REVERT: G 1601 MET cc_start: 0.9193 (mpp) cc_final: 0.8764 (mpp) REVERT: G 1713 ASP cc_start: 0.8824 (t70) cc_final: 0.8620 (t0) REVERT: G 2101 MET cc_start: 0.9220 (ttp) cc_final: 0.8934 (tmm) REVERT: G 2121 PHE cc_start: 0.9408 (m-80) cc_final: 0.8926 (m-80) REVERT: G 2186 MET cc_start: 0.8924 (mmp) cc_final: 0.8417 (mmm) REVERT: G 2197 LEU cc_start: 0.9707 (tp) cc_final: 0.9359 (tt) REVERT: G 2198 MET cc_start: 0.9388 (mpp) cc_final: 0.8486 (mpp) REVERT: G 2203 MET cc_start: 0.9166 (pmm) cc_final: 0.8741 (pmm) REVERT: G 2211 MET cc_start: 0.9540 (ttm) cc_final: 0.8861 (tmm) REVERT: G 2291 GLN cc_start: 0.8500 (mp10) cc_final: 0.8185 (mp10) REVERT: G 2874 MET cc_start: -0.0461 (mmm) cc_final: -0.0726 (mmt) REVERT: G 3652 MET cc_start: 0.8903 (tpp) cc_final: 0.8399 (tpp) REVERT: G 3673 MET cc_start: 0.9266 (ttt) cc_final: 0.9025 (ttp) REVERT: G 3701 LEU cc_start: 0.9628 (tp) cc_final: 0.9414 (tp) REVERT: G 3778 MET cc_start: 0.8868 (ppp) cc_final: 0.8154 (ppp) REVERT: G 3782 MET cc_start: 0.8990 (mmm) cc_final: 0.8631 (mmm) REVERT: G 3804 ILE cc_start: 0.9323 (mm) cc_final: 0.9020 (mm) REVERT: G 3836 MET cc_start: 0.9208 (mmm) cc_final: 0.8880 (mmm) REVERT: G 3843 ASP cc_start: 0.9172 (t0) cc_final: 0.8891 (t0) REVERT: G 3968 TYR cc_start: 0.9027 (m-80) cc_final: 0.8713 (m-80) REVERT: G 4001 MET cc_start: 0.9241 (tpt) cc_final: 0.8977 (tpp) REVERT: G 4021 LYS cc_start: 0.9322 (pttp) cc_final: 0.8959 (pttm) REVERT: G 4027 LEU cc_start: 0.9476 (mt) cc_final: 0.9176 (mt) REVERT: G 4044 MET cc_start: 0.9264 (mmm) cc_final: 0.8911 (mmm) REVERT: G 4062 PHE cc_start: 0.9027 (m-10) cc_final: 0.8689 (m-80) REVERT: G 4064 MET cc_start: 0.9388 (mtm) cc_final: 0.9179 (mtm) REVERT: G 4095 LYS cc_start: 0.9468 (ttpt) cc_final: 0.9239 (pptt) REVERT: G 4156 HIS cc_start: 0.8535 (m90) cc_final: 0.8319 (m90) REVERT: G 4170 ILE cc_start: 0.9367 (mt) cc_final: 0.8989 (tp) REVERT: G 4172 GLU cc_start: 0.8960 (mp0) cc_final: 0.8731 (mp0) REVERT: G 4565 LEU cc_start: 0.9520 (tt) cc_final: 0.9232 (mm) REVERT: G 4743 MET cc_start: 0.8841 (tpp) cc_final: 0.8452 (tpp) REVERT: G 4823 LEU cc_start: 0.9162 (mp) cc_final: 0.8902 (mp) REVERT: G 4887 MET cc_start: 0.9083 (mtp) cc_final: 0.8745 (ttm) REVERT: G 4954 MET cc_start: 0.8279 (tmm) cc_final: 0.8052 (tmm) REVERT: G 4989 MET cc_start: 0.8729 (mmm) cc_final: 0.8473 (mmm) REVERT: G 5013 MET cc_start: 0.9242 (mtp) cc_final: 0.8668 (ttm) REVERT: I 81 MET cc_start: 0.9282 (tmm) cc_final: 0.9029 (tmm) REVERT: I 116 MET cc_start: 0.9213 (mtm) cc_final: 0.8970 (mtm) REVERT: I 196 MET cc_start: 0.8689 (tpt) cc_final: 0.8482 (tpt) REVERT: I 322 LYS cc_start: 0.9095 (ptpp) cc_final: 0.8553 (tppt) REVERT: I 403 MET cc_start: 0.9524 (mtt) cc_final: 0.9213 (mtp) REVERT: I 483 MET cc_start: 0.8678 (mmp) cc_final: 0.8430 (mmm) REVERT: I 961 MET cc_start: 0.5332 (mtm) cc_final: 0.5037 (ttm) REVERT: I 1220 GLN cc_start: 0.8699 (mm-40) cc_final: 0.8214 (pm20) REVERT: I 1601 MET cc_start: 0.9146 (mpp) cc_final: 0.8618 (mpp) REVERT: I 1713 ASP cc_start: 0.8822 (t70) cc_final: 0.8537 (t0) REVERT: I 1935 VAL cc_start: 0.9005 (t) cc_final: 0.8767 (t) REVERT: I 2186 MET cc_start: 0.8930 (mmp) cc_final: 0.8413 (mmm) REVERT: I 2197 LEU cc_start: 0.9691 (tp) cc_final: 0.9375 (tp) REVERT: I 2198 MET cc_start: 0.9316 (mpp) cc_final: 0.8853 (mpp) REVERT: I 2211 MET cc_start: 0.9478 (ttt) cc_final: 0.9124 (tmm) REVERT: I 2291 GLN cc_start: 0.8564 (mp10) cc_final: 0.8221 (mp10) REVERT: I 2874 MET cc_start: -0.0175 (mmm) cc_final: -0.0518 (mmt) REVERT: I 3652 MET cc_start: 0.9160 (tpp) cc_final: 0.8493 (tpp) REVERT: I 3673 MET cc_start: 0.9251 (ttt) cc_final: 0.9038 (ttp) REVERT: I 3702 VAL cc_start: 0.9566 (t) cc_final: 0.9341 (p) REVERT: I 3778 MET cc_start: 0.8816 (ppp) cc_final: 0.8170 (ppp) REVERT: I 3782 MET cc_start: 0.9093 (mmm) cc_final: 0.8841 (mmm) REVERT: I 3800 LEU cc_start: 0.9684 (tp) cc_final: 0.9245 (tp) REVERT: I 3804 ILE cc_start: 0.9319 (mm) cc_final: 0.8963 (mm) REVERT: I 3843 ASP cc_start: 0.9003 (t0) cc_final: 0.8673 (t0) REVERT: I 3968 TYR cc_start: 0.9181 (m-80) cc_final: 0.8886 (m-80) REVERT: I 4021 LYS cc_start: 0.9280 (pttp) cc_final: 0.9052 (pttm) REVERT: I 4027 LEU cc_start: 0.9482 (mm) cc_final: 0.8960 (mm) REVERT: I 4044 MET cc_start: 0.9478 (mmp) cc_final: 0.9177 (mmm) REVERT: I 4057 MET cc_start: 0.9202 (mtp) cc_final: 0.8839 (ttm) REVERT: I 4097 MET cc_start: 0.8982 (mmp) cc_final: 0.8614 (mmm) REVERT: I 4244 GLU cc_start: 0.9026 (tt0) cc_final: 0.8505 (tp30) REVERT: I 4565 LEU cc_start: 0.9513 (tt) cc_final: 0.9235 (mm) REVERT: I 4743 MET cc_start: 0.8702 (tpt) cc_final: 0.8368 (tpp) REVERT: I 4818 MET cc_start: 0.7735 (tpt) cc_final: 0.7497 (tpt) REVERT: I 4843 LEU cc_start: 0.9678 (tt) cc_final: 0.9094 (mt) REVERT: I 4924 VAL cc_start: 0.9664 (m) cc_final: 0.9444 (p) REVERT: I 4954 MET cc_start: 0.8287 (tmm) cc_final: 0.8048 (tmm) REVERT: I 4989 MET cc_start: 0.8476 (mmm) cc_final: 0.8205 (mmm) REVERT: I 5013 MET cc_start: 0.9206 (mtp) cc_final: 0.8635 (ttm) REVERT: E 81 MET cc_start: 0.9308 (tmm) cc_final: 0.9070 (tmm) REVERT: E 116 MET cc_start: 0.9216 (mtm) cc_final: 0.8672 (mmm) REVERT: E 322 LYS cc_start: 0.9076 (ptpp) cc_final: 0.8554 (tppt) REVERT: E 403 MET cc_start: 0.9508 (mtt) cc_final: 0.9198 (mtp) REVERT: E 483 MET cc_start: 0.8721 (mmp) cc_final: 0.8462 (mmm) REVERT: E 961 MET cc_start: 0.5285 (mtm) cc_final: 0.4924 (ttm) REVERT: E 1220 GLN cc_start: 0.8645 (mm-40) cc_final: 0.8181 (pm20) REVERT: E 1601 MET cc_start: 0.9203 (mpp) cc_final: 0.8769 (mpp) REVERT: E 1608 MET cc_start: 0.8091 (tmm) cc_final: 0.7826 (tmm) REVERT: E 2101 MET cc_start: 0.9250 (tmm) cc_final: 0.8904 (tmm) REVERT: E 2186 MET cc_start: 0.8900 (mmp) cc_final: 0.8412 (mmm) REVERT: E 2197 LEU cc_start: 0.9704 (tp) cc_final: 0.9413 (tp) REVERT: E 2198 MET cc_start: 0.9338 (mpp) cc_final: 0.8919 (mpp) REVERT: E 2211 MET cc_start: 0.9473 (ttt) cc_final: 0.9177 (tmm) REVERT: E 2457 LEU cc_start: 0.9431 (mt) cc_final: 0.9229 (tt) REVERT: E 3652 MET cc_start: 0.9194 (tpp) cc_final: 0.8513 (tpp) REVERT: E 3673 MET cc_start: 0.9200 (ttt) cc_final: 0.8926 (ttp) REVERT: E 3778 MET cc_start: 0.8695 (ppp) cc_final: 0.7995 (ppp) REVERT: E 3789 GLU cc_start: 0.8379 (pp20) cc_final: 0.8176 (pp20) REVERT: E 3804 ILE cc_start: 0.9349 (mm) cc_final: 0.9061 (mm) REVERT: E 3843 ASP cc_start: 0.8888 (t0) cc_final: 0.8610 (t0) REVERT: E 3968 TYR cc_start: 0.9169 (m-80) cc_final: 0.8850 (m-80) REVERT: E 4021 LYS cc_start: 0.9310 (pttp) cc_final: 0.9096 (pttm) REVERT: E 4044 MET cc_start: 0.9497 (mmp) cc_final: 0.9198 (mmm) REVERT: E 4244 GLU cc_start: 0.8840 (tt0) cc_final: 0.8352 (tp30) REVERT: E 4565 LEU cc_start: 0.9524 (tt) cc_final: 0.9223 (mm) REVERT: E 4743 MET cc_start: 0.8315 (mmm) cc_final: 0.7886 (mmt) REVERT: E 4843 LEU cc_start: 0.9659 (tt) cc_final: 0.9199 (mp) REVERT: E 4887 MET cc_start: 0.9150 (mtp) cc_final: 0.8761 (ttm) REVERT: E 4924 VAL cc_start: 0.9652 (m) cc_final: 0.9413 (p) REVERT: E 4954 MET cc_start: 0.8299 (tmm) cc_final: 0.8085 (tmm) REVERT: E 4989 MET cc_start: 0.8427 (mmm) cc_final: 0.8135 (mmm) REVERT: E 5013 MET cc_start: 0.9211 (mtp) cc_final: 0.8691 (ttm) outliers start: 0 outliers final: 0 residues processed: 965 average time/residue: 0.9343 time to fit residues: 1622.0411 Evaluate side-chains 804 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 804 time to evaluate : 8.971 ------------------------------------------------------------------------------- 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: 9.9990 chunk 36 optimal weight: 20.0000 chunk 21 optimal weight: 7.9990 chunk 27 optimal weight: 8.9990 chunk 1 optimal weight: 7.9990 chunk 25 optimal weight: 6.9990 chunk 24 optimal weight: 0.7980 chunk 23 optimal weight: 0.9990 chunk 15 optimal weight: 6.9990 chunk 14 optimal weight: 0.0370 chunk 39 optimal weight: 6.9990 overall best weight: 3.1664 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 413 GLN ** B 446 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 735 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1683 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1972 ASN ** B2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2161 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2881 ASN B3700 GLN ** B4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4805 ASN ** B4933 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 413 GLN ** G 446 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 735 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1683 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1972 ASN ** G2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2161 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G3830 GLN ** G4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G4805 ASN ** G4933 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 413 GLN ** I 446 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1683 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1972 ASN ** I2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2161 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I3830 GLN ** I3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4805 ASN ** I4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 413 GLN ** E 446 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 735 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1683 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1972 ASN ** E2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E4805 ASN ** E4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3613 r_free = 0.3613 target = 0.069953 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3297 r_free = 0.3297 target = 0.057840 restraints weight = 1141504.383| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 41)----------------| | r_work = 0.3308 r_free = 0.3308 target = 0.057919 restraints weight = 673815.625| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 29)----------------| | r_work = 0.3328 r_free = 0.3328 target = 0.058623 restraints weight = 492338.002| |-----------------------------------------------------------------------------| r_work (final): 0.3134 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8041 moved from start: 0.5254 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 123720 Z= 0.198 Angle : 0.643 10.693 168736 Z= 0.323 Chirality : 0.039 0.278 19720 Planarity : 0.004 0.073 22200 Dihedral : 5.787 83.121 18292 Min Nonbonded Distance : 2.096 Molprobity Statistics. All-atom Clashscore : 15.86 Ramachandran Plot: Outliers : 0.15 % Allowed : 10.82 % Favored : 89.03 % Rotamer: Outliers : 0.00 % Allowed : 0.43 % Favored : 99.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 1.83 % Twisted General : 0.10 % 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: -1.39 (0.07), residues: 13356 helix: 0.53 (0.07), residues: 6076 sheet: -1.72 (0.14), residues: 1320 loop : -2.32 (0.08), residues: 5960 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP I 200 HIS 0.009 0.001 HIS E2253 PHE 0.025 0.001 PHE B1748 TYR 0.023 0.001 TYR I 523 ARG 0.011 0.000 ARG I4175 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 30395.54 seconds wall clock time: 528 minutes 59.13 seconds (31739.13 seconds total)