Starting phenix.real_space_refine on Thu Mar 14 12:26:56 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5tam_8379/03_2024/5tam_8379_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5tam_8379/03_2024/5tam_8379.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5tam_8379/03_2024/5tam_8379.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5tam_8379/03_2024/5tam_8379.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5tam_8379/03_2024/5tam_8379_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5tam_8379/03_2024/5tam_8379_updated.pdb" } resolution = 4.3 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.003 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Anisotropic ADP refinement not supported. Converting 76 atoms to isotropic. Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 7 Type Number sf(0) Gaussians Ca 4 9.91 5 Zn 4 6.06 5 P 12 5.49 5 S 644 5.16 5 C 76880 2.51 5 N 21524 2.21 5 O 22388 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "B ARG 76": "NH1" <-> "NH2" Residue "B ARG 178": "NH1" <-> "NH2" Residue "B ARG 266": "NH1" <-> "NH2" Residue "B ARG 426": "NH1" <-> "NH2" Residue "B ARG 553": "NH1" <-> "NH2" Residue "B ARG 1271": "NH1" <-> "NH2" Residue "B ARG 1594": "NH1" <-> "NH2" Residue "B ARG 1607": "NH1" <-> "NH2" Residue "B ARG 1656": "NH1" <-> "NH2" Residue "B ARG 1725": "NH1" <-> "NH2" Residue "B ARG 1743": "NH1" <-> "NH2" Residue "B ARG 1797": "NH1" <-> "NH2" Residue "B ARG 1827": "NH1" <-> "NH2" Residue "B ARG 1996": "NH1" <-> "NH2" Residue "B ARG 2140": "NH1" <-> "NH2" Residue "B ARG 2355": "NH1" <-> "NH2" Residue "B ARG 2452": "NH1" <-> "NH2" Residue "B 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 ARG 4137": "NH1" <-> "NH2" Residue "B ARG 4159": "NH1" <-> "NH2" Residue "B ARG 4175": "NH1" <-> "NH2" Residue "B ARG 4192": "NH1" <-> "NH2" Residue "B ARG 4548": "NH1" <-> "NH2" Residue "B ARG 4557": "NH1" <-> "NH2" Residue "B ARG 4563": "NH1" <-> "NH2" Residue "B ARG 4673": "NH1" <-> "NH2" Residue "B ARG 4703": "NH1" <-> "NH2" Residue "B ARG 4722": "NH1" <-> "NH2" Residue "B ARG 4734": "NH1" <-> "NH2" Residue "B ARG 4736": "NH1" <-> "NH2" Residue "B ARG 4824": "NH1" <-> "NH2" Residue "B ARG 4860": "NH1" <-> "NH2" Residue "B ARG 4892": "NH1" <-> "NH2" Residue "B ARG 4913": "NH1" <-> "NH2" Residue "B ARG 5017": "NH1" <-> "NH2" Residue "B ARG 5029": "NH1" <-> "NH2" Residue "E ARG 76": "NH1" <-> "NH2" Residue "E ARG 178": "NH1" <-> "NH2" Residue "E ARG 266": "NH1" <-> "NH2" Residue "E ARG 426": "NH1" <-> "NH2" Residue "E ARG 553": "NH1" <-> "NH2" Residue "E ARG 1271": "NH1" <-> "NH2" Residue "E ARG 1594": "NH1" <-> "NH2" Residue "E ARG 1607": "NH1" <-> "NH2" Residue "E ARG 1656": "NH1" <-> "NH2" Residue "E ARG 1725": "NH1" <-> "NH2" Residue "E ARG 1743": "NH1" <-> "NH2" Residue "E ARG 1797": "NH1" <-> "NH2" Residue "E ARG 1827": "NH1" <-> "NH2" Residue "E ARG 1996": "NH1" <-> "NH2" Residue "E ARG 2140": "NH1" <-> "NH2" Residue "E ARG 2355": "NH1" <-> "NH2" Residue "E ARG 2452": "NH1" <-> "NH2" Residue "E 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 ARG 4137": "NH1" <-> "NH2" Residue "E ARG 4159": "NH1" <-> "NH2" Residue "E ARG 4175": "NH1" <-> "NH2" Residue "E ARG 4192": "NH1" <-> "NH2" Residue "E ARG 4548": "NH1" <-> "NH2" Residue "E ARG 4557": "NH1" <-> "NH2" Residue "E ARG 4563": "NH1" <-> "NH2" Residue "E ARG 4673": "NH1" <-> "NH2" Residue "E ARG 4703": "NH1" <-> "NH2" Residue "E ARG 4722": "NH1" <-> "NH2" Residue "E ARG 4734": "NH1" <-> "NH2" Residue "E ARG 4736": "NH1" <-> "NH2" Residue "E ARG 4824": "NH1" <-> "NH2" Residue "E ARG 4860": "NH1" <-> "NH2" Residue "E ARG 4892": "NH1" <-> "NH2" Residue "E ARG 4913": "NH1" <-> "NH2" Residue "E ARG 5017": "NH1" <-> "NH2" Residue "E ARG 5029": "NH1" <-> "NH2" Residue "I ARG 76": "NH1" <-> "NH2" Residue "I ARG 178": "NH1" <-> "NH2" Residue "I ARG 266": "NH1" <-> "NH2" Residue "I ARG 426": "NH1" <-> "NH2" Residue "I ARG 553": "NH1" <-> "NH2" Residue "I ARG 1271": "NH1" <-> "NH2" Residue "I ARG 1594": "NH1" <-> "NH2" Residue "I ARG 1607": "NH1" <-> "NH2" Residue "I ARG 1656": "NH1" <-> "NH2" Residue "I ARG 1725": "NH1" <-> "NH2" Residue "I ARG 1743": "NH1" <-> "NH2" Residue "I ARG 1797": "NH1" <-> "NH2" Residue "I ARG 1827": "NH1" <-> "NH2" Residue "I ARG 1996": "NH1" <-> "NH2" Residue "I ARG 2140": "NH1" <-> "NH2" Residue "I ARG 2355": "NH1" <-> "NH2" Residue "I ARG 2452": "NH1" <-> "NH2" Residue "I 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 ARG 4137": "NH1" <-> "NH2" Residue "I ARG 4159": "NH1" <-> "NH2" Residue "I ARG 4175": "NH1" <-> "NH2" Residue "I ARG 4192": "NH1" <-> "NH2" Residue "I ARG 4548": "NH1" <-> "NH2" Residue "I ARG 4557": "NH1" <-> "NH2" Residue "I ARG 4563": "NH1" <-> "NH2" Residue "I ARG 4673": "NH1" <-> "NH2" Residue "I ARG 4703": "NH1" <-> "NH2" Residue "I ARG 4722": "NH1" <-> "NH2" Residue "I ARG 4734": "NH1" <-> "NH2" Residue "I ARG 4736": "NH1" <-> "NH2" Residue "I ARG 4824": "NH1" <-> "NH2" Residue "I ARG 4860": "NH1" <-> "NH2" Residue "I ARG 4892": "NH1" <-> "NH2" Residue "I ARG 4913": "NH1" <-> "NH2" Residue "I ARG 5017": "NH1" <-> "NH2" Residue "I ARG 5029": "NH1" <-> "NH2" Residue "G ARG 76": "NH1" <-> "NH2" Residue "G ARG 178": "NH1" <-> "NH2" Residue "G ARG 266": "NH1" <-> "NH2" Residue "G ARG 426": "NH1" <-> "NH2" Residue "G ARG 553": "NH1" <-> "NH2" Residue "G ARG 1271": "NH1" <-> "NH2" Residue "G ARG 1594": "NH1" <-> "NH2" Residue "G ARG 1607": "NH1" <-> "NH2" Residue "G ARG 1656": "NH1" <-> "NH2" Residue "G ARG 1725": "NH1" <-> "NH2" Residue "G ARG 1743": "NH1" <-> "NH2" Residue "G ARG 1797": "NH1" <-> "NH2" Residue "G ARG 1827": "NH1" <-> "NH2" Residue "G ARG 1996": "NH1" <-> "NH2" Residue "G ARG 2140": "NH1" <-> "NH2" Residue "G ARG 2355": "NH1" <-> "NH2" Residue "G ARG 2452": "NH1" <-> "NH2" Residue "G 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 ARG 4137": "NH1" <-> "NH2" Residue "G ARG 4159": "NH1" <-> "NH2" Residue "G ARG 4175": "NH1" <-> "NH2" Residue "G ARG 4192": "NH1" <-> "NH2" Residue "G ARG 4548": "NH1" <-> "NH2" Residue "G ARG 4557": "NH1" <-> "NH2" Residue "G ARG 4563": "NH1" <-> "NH2" Residue "G ARG 4673": "NH1" <-> "NH2" Residue "G ARG 4703": "NH1" <-> "NH2" Residue "G ARG 4722": "NH1" <-> "NH2" Residue "G ARG 4734": "NH1" <-> "NH2" Residue "G ARG 4736": "NH1" <-> "NH2" Residue "G ARG 4824": "NH1" <-> "NH2" Residue "G ARG 4860": "NH1" <-> "NH2" Residue "G ARG 4892": "NH1" <-> "NH2" Residue "G ARG 4913": "NH1" <-> "NH2" Residue "G ARG 5017": "NH1" <-> "NH2" Residue "G ARG 5029": "NH1" <-> "NH2" Time to flip residues: 0.25s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 121456 Number of models: 1 Model: "" Number of chains: 12 Chain: "F" Number of atoms: 818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 818 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 7, 'TRANS': 99} Chain: "A" Number of atoms: 818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 818 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 7, 'TRANS': 99} Chain: "H" Number of atoms: 818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 818 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 7, 'TRANS': 99} Chain: "J" Number of atoms: 818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 818 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 7, 'TRANS': 99} Chain: "B" Number of atoms: 29499 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4194, 29499 Classifications: {'peptide': 4194} Incomplete info: {'truncation_to_alanine': 1272} Link IDs: {'PCIS': 1, 'PTRANS': 156, 'TRANS': 4036} Chain breaks: 26 Unresolved chain link angles: 5 Unresolved non-hydrogen bonds: 3079 Unresolved non-hydrogen angles: 4307 Unresolved non-hydrogen dihedrals: 1905 Unresolved non-hydrogen chiralities: 57 Planarities with less than four sites: {'GLN:plan1': 18, 'UNK:plan-1': 926, 'ASP:plan': 46, 'TYR:plan': 2, 'ASN:plan1': 16, 'TRP:plan': 3, 'HIS:plan': 7, 'PHE:plan': 4, 'GLU:plan': 83, 'ARG:plan': 34} Unresolved non-hydrogen planarities: 1786 Chain: "E" Number of atoms: 29499 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4194, 29499 Classifications: {'peptide': 4194} Incomplete info: {'truncation_to_alanine': 1272} Link IDs: {'PCIS': 1, 'PTRANS': 156, 'TRANS': 4036} Chain breaks: 26 Unresolved chain link angles: 5 Unresolved non-hydrogen bonds: 3079 Unresolved non-hydrogen angles: 4307 Unresolved non-hydrogen dihedrals: 1905 Unresolved non-hydrogen chiralities: 57 Planarities with less than four sites: {'GLN:plan1': 18, 'UNK:plan-1': 926, 'ASP:plan': 46, 'TYR:plan': 2, 'ASN:plan1': 16, 'TRP:plan': 3, 'HIS:plan': 7, 'PHE:plan': 4, 'GLU:plan': 83, 'ARG:plan': 34} Unresolved non-hydrogen planarities: 1786 Chain: "I" Number of atoms: 29499 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4194, 29499 Classifications: {'peptide': 4194} Incomplete info: {'truncation_to_alanine': 1272} Link IDs: {'PCIS': 1, 'PTRANS': 156, 'TRANS': 4036} Chain breaks: 26 Unresolved chain link angles: 5 Unresolved non-hydrogen bonds: 3079 Unresolved non-hydrogen angles: 4307 Unresolved non-hydrogen dihedrals: 1905 Unresolved non-hydrogen chiralities: 57 Planarities with less than four sites: {'GLN:plan1': 18, 'UNK:plan-1': 926, 'ASP:plan': 46, 'TYR:plan': 2, 'ASN:plan1': 16, 'TRP:plan': 3, 'HIS:plan': 7, 'PHE:plan': 4, 'GLU:plan': 83, 'ARG:plan': 34} Unresolved non-hydrogen planarities: 1786 Chain: "G" Number of atoms: 29499 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4194, 29499 Classifications: {'peptide': 4194} Incomplete info: {'truncation_to_alanine': 1272} Link IDs: {'PCIS': 1, 'PTRANS': 156, 'TRANS': 4036} Chain breaks: 26 Unresolved chain link angles: 5 Unresolved non-hydrogen bonds: 3079 Unresolved non-hydrogen angles: 4307 Unresolved non-hydrogen dihedrals: 1905 Unresolved non-hydrogen chiralities: 57 Planarities with less than four sites: {'GLN:plan1': 18, 'UNK:plan-1': 926, 'ASP:plan': 46, 'TYR:plan': 2, 'ASN:plan1': 16, 'TRP:plan': 3, 'HIS:plan': 7, 'PHE:plan': 4, 'GLU:plan': 83, 'ARG:plan': 34} Unresolved non-hydrogen planarities: 1786 Chain: "B" Number of atoms: 47 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 47 Unusual residues: {' CA': 1, ' ZN': 1, 'ATP': 1, 'CFF': 1} Classifications: {'undetermined': 4} Link IDs: {None: 3} Chain: "E" Number of atoms: 47 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 47 Unusual residues: {' CA': 1, ' ZN': 1, 'ATP': 1, 'CFF': 1} Classifications: {'undetermined': 4} Link IDs: {None: 3} Chain: "I" Number of atoms: 47 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 47 Unusual residues: {' CA': 1, ' ZN': 1, 'ATP': 1, 'CFF': 1} Classifications: {'undetermined': 4} Link IDs: {None: 3} Chain: "G" Number of atoms: 47 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 47 Unusual residues: {' CA': 1, ' ZN': 1, 'ATP': 1, 'CFF': 1} Classifications: {'undetermined': 4} Link IDs: {None: 3} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 32100 SG CYS B4958 179.346 202.989 89.751 1.00116.90 S ATOM 61599 SG CYS E4958 202.996 207.249 89.759 1.00116.90 S ATOM 91098 SG CYS I4958 183.581 179.331 89.743 1.00116.90 S ATOM A0FW5 SG CYS G4958 207.228 183.616 89.781 1.00116.90 S Time building chain proxies: 46.88, per 1000 atoms: 0.39 Number of scatterers: 121456 At special positions: 0 Unit cell: (387.795, 387.795, 207.075, 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: 34.17 Conformation dependent library (CDL) restraints added in 14.5 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 E5103 " pdb="ZN ZN E5103 " - pdb=" NE2 HIS E4983 " pdb="ZN ZN E5103 " - pdb=" SG CYS E4958 " pdb=" ZN G5103 " pdb="ZN ZN G5103 " - pdb=" NE2 HIS G4983 " pdb="ZN ZN G5103 " - pdb=" SG CYS G4958 " pdb=" ZN I5103 " pdb="ZN ZN I5103 " - pdb=" NE2 HIS I4983 " pdb="ZN ZN I5103 " - pdb=" SG CYS I4958 " 26712 Ramachandran restraints generated. 13356 Oldfield, 0 Emsley, 13356 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 32568 Finding SS restraints... Warning!!! ksdssp method is not applicable for structures that cannot fit in PDB format. Switching to from_ca. running find_ss_from_ca liberal... Secondary structure from input PDB file: 504 helices and 80 sheets defined 55.3% alpha, 8.4% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 30.49 Creating SS restraints... Processing helix chain 'F' and resid 38 through 43 removed outlier: 4.181A pdb=" N ARG F 42 " --> pdb=" O SER F 38 " (cutoff:3.500A) Processing helix chain 'F' and resid 56 through 66 removed outlier: 3.707A pdb=" N ALA F 64 " --> pdb=" O GLU F 60 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N MET F 66 " --> pdb=" O GLY F 62 " (cutoff:3.500A) Processing helix chain 'F' and resid 77 through 82 removed outlier: 3.989A pdb=" N ALA F 81 " --> pdb=" O THR F 77 " (cutoff:3.500A) Processing helix chain 'A' and resid 38 through 43 removed outlier: 4.182A pdb=" N ARG A 42 " --> pdb=" O SER A 38 " (cutoff:3.500A) Processing helix chain 'A' and resid 56 through 66 removed outlier: 3.708A pdb=" N ALA A 64 " --> pdb=" O GLU A 60 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N MET A 66 " --> pdb=" O GLY A 62 " (cutoff:3.500A) Processing helix chain 'A' and resid 77 through 82 removed outlier: 3.989A pdb=" N ALA A 81 " --> pdb=" O THR A 77 " (cutoff:3.500A) Processing helix chain 'H' and resid 38 through 43 removed outlier: 4.180A pdb=" N ARG H 42 " --> pdb=" O SER H 38 " (cutoff:3.500A) Processing helix chain 'H' and resid 56 through 66 removed outlier: 3.707A pdb=" N ALA H 64 " --> pdb=" O GLU H 60 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N MET H 66 " --> pdb=" O GLY H 62 " (cutoff:3.500A) Processing helix chain 'H' and resid 77 through 82 removed outlier: 3.989A pdb=" N ALA H 81 " --> pdb=" O THR H 77 " (cutoff:3.500A) Processing helix chain 'J' and resid 38 through 43 removed outlier: 4.181A pdb=" N ARG J 42 " --> pdb=" O SER J 38 " (cutoff:3.500A) Processing helix chain 'J' and resid 56 through 66 removed outlier: 3.707A pdb=" N ALA J 64 " --> pdb=" O GLU J 60 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N MET J 66 " --> pdb=" O GLY J 62 " (cutoff:3.500A) Processing helix chain 'J' and resid 77 through 82 removed outlier: 3.989A pdb=" N ALA J 81 " --> pdb=" O THR J 77 " (cutoff:3.500A) Processing helix chain 'B' and resid 61 through 66 removed outlier: 4.368A pdb=" N CYS B 65 " --> pdb=" O ASP B 61 " (cutoff:3.500A) removed outlier: 4.357A 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: 3.605A pdb=" N ALA B 83 " --> pdb=" O GLN B 79 " (cutoff:3.500A) removed outlier: 4.562A pdb=" N ASN B 84 " --> pdb=" O GLU B 80 " (cutoff:3.500A) Processing helix chain 'B' and resid 249 through 256 removed outlier: 4.326A pdb=" N CYS B 253 " --> pdb=" O GLY B 249 " (cutoff:3.500A) removed outlier: 6.204A pdb=" N THR B 254 " --> pdb=" O GLY B 250 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N HIS B 255 " --> pdb=" O ALA B 251 " (cutoff:3.500A) removed outlier: 5.224A 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: 6.280A pdb=" N THR B 312 " --> pdb=" O HIS B 308 " (cutoff:3.500A) removed outlier: 4.230A 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: 3.721A pdb=" N VAL B 371 " --> pdb=" O LEU B 367 " (cutoff:3.500A) Processing helix chain 'B' and resid 395 through 422 removed outlier: 3.893A pdb=" N GLN B 399 " --> pdb=" O GLN B 395 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ARG B 402 " --> pdb=" O SER B 398 " (cutoff:3.500A) removed outlier: 4.527A pdb=" N GLN B 413 " --> pdb=" O GLY B 409 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N LYS B 416 " --> pdb=" O ASN B 412 " (cutoff:3.500A) removed outlier: 5.031A pdb=" N GLY B 417 " --> pdb=" O GLN B 413 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N LEU B 418 " --> pdb=" O PHE B 414 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N ASP B 419 " --> pdb=" O ILE B 415 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N SER B 420 " --> pdb=" O LYS B 416 " (cutoff:3.500A) removed outlier: 4.172A pdb=" N PHE B 421 " --> pdb=" O GLY B 417 " (cutoff:3.500A) Processing helix chain 'B' and resid 437 through 453 removed outlier: 4.916A pdb=" N VAL B 441 " --> pdb=" O PRO B 437 " (cutoff:3.500A) Processing helix chain 'B' and resid 460 through 482 removed outlier: 3.548A pdb=" N SER B 466 " --> pdb=" O GLU B 462 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ARG B 469 " --> pdb=" O GLN B 465 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ARG B 474 " --> pdb=" O SER B 470 " (cutoff:3.500A) removed outlier: 4.475A pdb=" N PHE B 478 " --> pdb=" O ARG B 474 " (cutoff:3.500A) removed outlier: 4.357A pdb=" N GLN B 479 " --> pdb=" O GLN B 475 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N GLU B 480 " --> pdb=" O SER B 476 " (cutoff:3.500A) removed outlier: 4.896A pdb=" N GLU B 481 " --> pdb=" O LEU B 477 " (cutoff:3.500A) removed outlier: 5.002A pdb=" N GLY B 482 " --> pdb=" O PHE B 478 " (cutoff:3.500A) Processing helix chain 'B' and resid 483 through 496 removed outlier: 4.376A pdb=" N VAL B 487 " --> pdb=" O MET B 483 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N VAL B 496 " --> pdb=" O ASP B 492 " (cutoff:3.500A) Processing helix chain 'B' and resid 499 through 506 removed outlier: 6.254A pdb=" N PHE B 503 " --> pdb=" O THR B 499 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N ALA B 504 " --> pdb=" O ALA B 500 " (cutoff:3.500A) removed outlier: 4.299A pdb=" N GLU B 505 " --> pdb=" O ALA B 501 " (cutoff:3.500A) removed outlier: 4.681A pdb=" N TYR B 506 " --> pdb=" O HIS B 502 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 499 through 506' Processing helix chain 'B' and resid 508 through 531 removed outlier: 4.045A pdb=" N ALA B 512 " --> pdb=" O GLY B 508 " (cutoff:3.500A) removed outlier: 6.294A pdb=" N GLU B 513 " --> pdb=" O GLU B 509 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N SER B 514 " --> pdb=" O GLU B 510 " (cutoff:3.500A) removed outlier: 4.634A pdb=" N LYS B 516 " --> pdb=" O ALA B 512 " (cutoff:3.500A) removed outlier: 5.572A pdb=" N GLU B 517 " --> pdb=" O GLU B 513 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ILE B 518 " --> pdb=" O SER B 514 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N TYR B 523 " --> pdb=" O VAL B 519 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N ILE B 530 " --> pdb=" O LEU B 526 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N ARG B 531 " --> pdb=" O ALA B 527 " (cutoff:3.500A) Processing helix chain 'B' and resid 533 through 541 removed outlier: 4.286A pdb=" N CYS B 537 " --> pdb=" O ASN B 533 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N LEU B 539 " --> pdb=" O ALA B 535 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N PHE B 540 " --> pdb=" O ASN B 536 " (cutoff:3.500A) removed outlier: 4.662A pdb=" N SER B 541 " --> pdb=" O CYS B 537 " (cutoff:3.500A) Processing helix chain 'B' and resid 543 through 551 removed outlier: 3.569A pdb=" N VAL B 547 " --> pdb=" O ASN B 543 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N VAL B 548 " --> pdb=" O LEU B 544 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N SER B 549 " --> pdb=" O ASP B 545 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LYS B 550 " --> pdb=" O TRP B 546 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N LEU B 551 " --> pdb=" O VAL B 547 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 543 through 551' Processing helix chain 'B' and resid 558 through 571 removed outlier: 4.512A pdb=" N GLU B 562 " --> pdb=" O SER B 558 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N LEU B 564 " --> pdb=" O ILE B 560 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N TYR B 565 " --> pdb=" O LEU B 561 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N VAL B 567 " --> pdb=" O VAL B 563 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N ILE B 569 " --> pdb=" O TYR B 565 " (cutoff:3.500A) removed outlier: 4.510A pdb=" N GLU B 570 " --> pdb=" O CYS B 566 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N SER B 571 " --> pdb=" O VAL B 567 " (cutoff:3.500A) Processing helix chain 'B' and resid 572 through 578 removed outlier: 3.662A pdb=" N ILE B 577 " --> pdb=" O GLU B 573 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N ILE B 578 " --> pdb=" O VAL B 574 " (cutoff:3.500A) Processing helix chain 'B' and resid 579 through 594 removed outlier: 6.860A pdb=" N ILE B 583 " --> pdb=" O GLN B 579 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N SER B 585 " --> pdb=" O ASN B 581 " (cutoff:3.500A) Processing helix chain 'B' and resid 596 through 609 removed outlier: 4.217A pdb=" N LEU B 600 " --> pdb=" O ASN B 596 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N LEU B 603 " --> pdb=" O VAL B 599 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N CYS B 607 " --> pdb=" O LEU B 603 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N VAL B 608 " --> pdb=" O CYS B 604 " (cutoff:3.500A) removed outlier: 4.931A pdb=" N CYS B 609 " --> pdb=" O SER B 605 " (cutoff:3.500A) Processing helix chain 'B' and resid 614 through 625 removed outlier: 4.061A pdb=" N GLN B 618 " --> pdb=" O VAL B 614 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N THR B 622 " --> pdb=" O GLN B 618 " (cutoff:3.500A) Processing helix chain 'B' and resid 865 through 890 removed outlier: 3.678A pdb=" N ILE B 870 " --> pdb=" O HIS B 866 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N GLU B 872 " --> pdb=" O GLU B 868 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N LYS B 873 " --> pdb=" O ARG B 869 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N HIS B 879 " --> pdb=" O ALA B 875 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ARG B 886 " --> pdb=" O TRP B 882 " (cutoff:3.500A) Processing helix chain 'B' and resid 914 through 936 removed outlier: 3.517A pdb=" N LEU B 922 " --> pdb=" O ARG B 918 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N GLN B 923 " --> pdb=" O ASN B 919 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ALA B 934 " --> pdb=" O LYS B 930 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N LEU B 935 " --> pdb=" O THR B 931 " (cutoff:3.500A) removed outlier: 4.743A pdb=" N GLY B 936 " --> pdb=" O LEU B 932 " (cutoff:3.500A) Processing helix chain 'B' and resid 944 through 950 removed outlier: 5.156A pdb=" N ASP B 948 " --> pdb=" O GLU B 944 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N LEU B 950 " --> pdb=" O ALA B 946 " (cutoff:3.500A) Processing helix chain 'B' and resid 956 through 961 removed outlier: 3.635A pdb=" N MET B 960 " --> pdb=" O PRO B 956 " (cutoff:3.500A) removed outlier: 4.985A 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: 3.504A pdb=" N LEU B 984 " --> pdb=" O ALA B 980 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N ASP B 986 " --> pdb=" O THR B 982 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ASN B 991 " --> pdb=" O ARG B 987 " (cutoff:3.500A) Processing helix chain 'B' and resid 1028 through 1050 removed outlier: 3.557A pdb=" N LYS B1032 " --> pdb=" O ASP B1028 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N GLN B1041 " --> pdb=" O ASP B1037 " (cutoff:3.500A) removed outlier: 4.357A pdb=" N ALA B1042 " --> pdb=" O SER B1038 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N VAL B1043 " --> pdb=" O LEU B1039 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N ARG B1044 " --> pdb=" O CYS B1040 " (cutoff:3.500A) removed outlier: 4.344A pdb=" N THR B1045 " --> pdb=" O GLN B1041 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N LEU B1046 " --> pdb=" O ALA B1042 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N TYR B1049 " --> pdb=" O THR B1045 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLY B1050 " --> pdb=" O LEU B1046 " (cutoff:3.500A) Processing helix chain 'B' and resid 1574 through 1580 removed outlier: 4.459A pdb=" N ALA B1578 " --> pdb=" O PRO B1574 " (cutoff:3.500A) removed outlier: 4.475A pdb=" N MET B1579 " --> pdb=" O LEU B1575 " (cutoff:3.500A) removed outlier: 3.989A 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 1581 through 1587 removed outlier: 5.672A pdb=" N LYS B1585 " --> pdb=" O LEU B1581 " (cutoff:3.500A) removed outlier: 5.152A pdb=" N ASN B1586 " --> pdb=" O SER B1582 " (cutoff:3.500A) Proline residue: B1587 - end of helix No H-bonds generated for 'chain 'B' and resid 1581 through 1587' Processing helix chain 'B' and resid 1652 through 1657 Processing helix chain 'B' and resid 1658 through 1675 removed outlier: 3.913A pdb=" N TYR B1670 " --> pdb=" O THR B1666 " (cutoff:3.500A) removed outlier: 4.468A pdb=" N ARG B1671 " --> pdb=" O LEU B1667 " (cutoff:3.500A) Processing helix chain 'B' and resid 1678 through 1690 removed outlier: 3.830A pdb=" N ALA B1684 " --> pdb=" O ARG B1680 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N CYS B1686 " --> pdb=" O ALA B1682 " (cutoff:3.500A) removed outlier: 4.667A pdb=" N SER B1687 " --> pdb=" O HIS B1683 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N HIS B1688 " --> pdb=" O ALA B1684 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N VAL B1689 " --> pdb=" O LEU B1685 " (cutoff:3.500A) Processing helix chain 'B' and resid 1691 through 1701 removed outlier: 4.052A pdb=" N LEU B1695 " --> pdb=" O GLN B1691 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N LEU B1698 " --> pdb=" O LEU B1694 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N GLU B1699 " --> pdb=" O LEU B1695 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N ALA B1701 " --> pdb=" O ALA B1697 " (cutoff:3.500A) Processing helix chain 'B' and resid 1707 through 1724 removed outlier: 4.013A pdb=" N TYR B1711 " --> pdb=" O LEU B1707 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N TYR B1712 " --> pdb=" O ARG B1708 " (cutoff:3.500A) removed outlier: 4.851A pdb=" N ASP B1713 " --> pdb=" O ALA B1709 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N LEU B1714 " --> pdb=" O GLY B1710 " (cutoff:3.500A) removed outlier: 4.613A pdb=" N ILE B1716 " --> pdb=" O TYR B1712 " (cutoff:3.500A) removed outlier: 4.922A pdb=" N GLU B1721 " --> pdb=" O SER B1717 " (cutoff:3.500A) removed outlier: 6.270A pdb=" N SER B1722 " --> pdb=" O ILE B1718 " (cutoff:3.500A) removed outlier: 5.191A pdb=" N ALA B1723 " --> pdb=" O HIS B1719 " (cutoff:3.500A) Processing helix chain 'B' and resid 1725 through 1732 removed outlier: 3.968A pdb=" N MET B1730 " --> pdb=" O SER B1726 " (cutoff:3.500A) removed outlier: 4.404A pdb=" N SER B1732 " --> pdb=" O ARG B1728 " (cutoff:3.500A) Processing helix chain 'B' and resid 1739 through 1745 removed outlier: 3.936A pdb=" N ILE B1745 " --> pdb=" O GLU B1741 " (cutoff:3.500A) Processing helix chain 'B' and resid 1754 through 1759 removed outlier: 3.899A pdb=" N ARG B1759 " --> pdb=" O GLY B1755 " (cutoff:3.500A) Processing helix chain 'B' and resid 1803 through 1825 removed outlier: 3.711A pdb=" N MET B1814 " --> pdb=" O LYS B1810 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N LEU B1815 " --> pdb=" O ALA B1811 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N GLY B1816 " --> pdb=" O LEU B1812 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N GLN B1824 " --> pdb=" O ARG B1820 " (cutoff:3.500A) removed outlier: 4.382A 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: 4.520A pdb=" N LYS B1843 " --> pdb=" O VAL B1839 " (cutoff:3.500A) Processing helix chain 'B' and resid 1855 through 1866 removed outlier: 3.627A pdb=" N LYS B1864 " --> pdb=" O LYS B1860 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N MET B1865 " --> pdb=" O GLN B1861 " (cutoff:3.500A) removed outlier: 4.884A pdb=" N ILE B1866 " --> pdb=" O ILE B1862 " (cutoff:3.500A) Processing helix chain 'B' and resid 1933 through 1983 removed outlier: 3.993A pdb=" N LEU B1937 " --> pdb=" O GLU B1933 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N GLN B1938 " --> pdb=" O SER B1934 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N TYR B1945 " --> pdb=" O ASN B1941 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N PHE B1946 " --> pdb=" O LEU B1942 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N GLU B1963 " --> pdb=" O ALA B1959 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ARG B1964 " --> pdb=" O ALA B1960 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N LYS B1968 " --> pdb=" O ARG B1964 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ASN B1972 " --> pdb=" O LYS B1968 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LEU B1980 " --> pdb=" O ARG B1976 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N ALA B1983 " --> pdb=" O LEU B1979 " (cutoff:3.500A) Processing helix chain 'B' and resid 1987 through 2000 removed outlier: 3.619A pdb=" N THR B1991 " --> pdb=" O SER B1987 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N ALA B1992 " --> pdb=" O ALA B1988 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG B1993 " --> pdb=" O ALA B1989 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ARG B1994 " --> pdb=" O GLU B1990 " (cutoff:3.500A) removed outlier: 4.636A pdb=" N THR B1995 " --> pdb=" O THR B1991 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N ARG B1996 " --> pdb=" O ALA B1992 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N GLU B1997 " --> pdb=" O ARG B1993 " (cutoff:3.500A) removed outlier: 4.296A pdb=" N PHE B1998 " --> pdb=" O ARG B1994 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N SER B2000 " --> pdb=" O ARG B1996 " (cutoff:3.500A) Processing helix chain 'B' and resid 2001 through 2015 removed outlier: 3.678A pdb=" N ILE B2006 " --> pdb=" O PRO B2002 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N ASN B2007 " --> pdb=" O GLN B2003 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N HIS B2011 " --> pdb=" O ASN B2007 " (cutoff:3.500A) removed outlier: 4.571A pdb=" N PHE B2012 " --> pdb=" O MET B2008 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N LYS B2013 " --> pdb=" O LEU B2009 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ASP B2014 " --> pdb=" O LEU B2010 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N GLU B2015 " --> pdb=" O HIS B2011 " (cutoff:3.500A) Processing helix chain 'B' and resid 2024 through 2043 removed outlier: 4.057A pdb=" N ARG B2028 " --> pdb=" O PRO B2024 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N GLN B2029 " --> pdb=" O GLU B2025 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ASP B2030 " --> pdb=" O ASP B2026 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N LEU B2031 " --> pdb=" O ILE B2027 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N GLN B2032 " --> pdb=" O ARG B2028 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N LEU B2039 " --> pdb=" O HIS B2035 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N GLY B2043 " --> pdb=" O LEU B2039 " (cutoff:3.500A) Processing helix chain 'B' and resid 2093 through 2109 removed outlier: 4.009A pdb=" N VAL B2103 " --> pdb=" O SER B2099 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ALA B2106 " --> pdb=" O VAL B2102 " (cutoff:3.500A) removed outlier: 4.208A pdb=" N ASP B2109 " --> pdb=" O TRP B2105 " (cutoff:3.500A) Processing helix chain 'B' and resid 2113 through 2130 removed outlier: 3.967A pdb=" N VAL B2117 " --> pdb=" O SER B2113 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ARG B2126 " --> pdb=" O SER B2122 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N GLN B2127 " --> pdb=" O LEU B2123 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N TYR B2128 " --> pdb=" O LEU B2124 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N GLY B2130 " --> pdb=" O ARG B2126 " (cutoff:3.500A) Processing helix chain 'B' and resid 2131 through 2142 removed outlier: 3.655A pdb=" N ALA B2137 " --> pdb=" O GLU B2133 " (cutoff:3.500A) Proline residue: B2139 - end of helix removed outlier: 5.719A pdb=" N TYR B2142 " --> pdb=" O LEU B2138 " (cutoff:3.500A) Processing helix chain 'B' and resid 2148 through 2169 removed outlier: 3.518A pdb=" N THR B2152 " --> pdb=" O SER B2148 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N GLY B2160 " --> pdb=" O LEU B2156 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N GLN B2161 " --> pdb=" O GLU B2157 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N LEU B2166 " --> pdb=" O ILE B2162 " (cutoff:3.500A) removed outlier: 4.366A pdb=" N ILE B2167 " --> pdb=" O ARG B2163 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N VAL B2168 " --> pdb=" O SER B2164 " (cutoff:3.500A) removed outlier: 5.532A pdb=" N GLN B2169 " --> pdb=" O LEU B2165 " (cutoff:3.500A) Processing helix chain 'B' and resid 2171 through 2189 removed outlier: 3.743A pdb=" N ASN B2176 " --> pdb=" O PRO B2172 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N LEU B2177 " --> pdb=" O GLN B2173 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ASN B2187 " --> pdb=" O GLY B2183 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N ASN B2188 " --> pdb=" O ASN B2184 " (cutoff:3.500A) removed outlier: 5.666A pdb=" N LYS B2189 " --> pdb=" O ILE B2185 " (cutoff:3.500A) Processing helix chain 'B' and resid 2190 through 2195 Proline residue: B2195 - end of helix Processing helix chain 'B' and resid 2196 through 2202 removed outlier: 3.728A pdb=" N GLY B2202 " --> pdb=" O MET B2198 " (cutoff:3.500A) Processing helix chain 'B' and resid 2203 through 2216 removed outlier: 3.545A pdb=" N VAL B2210 " --> pdb=" O THR B2206 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ASN B2213 " --> pdb=" O GLU B2209 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N VAL B2214 " --> pdb=" O VAL B2210 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LEU B2215 " --> pdb=" O MET B2211 " (cutoff:3.500A) Processing helix chain 'B' and resid 2225 through 2243 removed outlier: 3.710A pdb=" N VAL B2229 " --> pdb=" O PHE B2225 " (cutoff:3.500A) removed outlier: 6.143A pdb=" N THR B2230 " --> pdb=" O PRO B2226 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N SER B2231 " --> pdb=" O LYS B2227 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N TYR B2238 " --> pdb=" O ARG B2234 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N PHE B2239 " --> pdb=" O PHE B2235 " (cutoff:3.500A) removed outlier: 5.243A pdb=" N SER B2243 " --> pdb=" O PHE B2239 " (cutoff:3.500A) Processing helix chain 'B' and resid 2244 through 2255 removed outlier: 5.180A pdb=" N ARG B2248 " --> pdb=" O ARG B2244 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N SER B2249 " --> pdb=" O GLN B2245 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N HIS B2253 " --> pdb=" O SER B2249 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N LEU B2254 " --> pdb=" O MET B2250 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N SER B2255 " --> pdb=" O PHE B2251 " (cutoff:3.500A) Processing helix chain 'B' and resid 2256 through 2265 removed outlier: 4.039A pdb=" N ASN B2260 " --> pdb=" O TYR B2256 " (cutoff:3.500A) removed outlier: 4.713A pdb=" N ILE B2263 " --> pdb=" O GLU B2259 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N GLY B2264 " --> pdb=" O ASN B2260 " (cutoff:3.500A) removed outlier: 4.702A pdb=" N LEU B2265 " --> pdb=" O SER B2261 " (cutoff:3.500A) Processing helix chain 'B' and resid 2271 through 2282 removed outlier: 3.501A pdb=" N ALA B2276 " --> pdb=" O PRO B2272 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N VAL B2280 " --> pdb=" O ALA B2276 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N ILE B2281 " --> pdb=" O ALA B2277 " (cutoff:3.500A) removed outlier: 5.039A pdb=" N ASP B2282 " --> pdb=" O ALA B2278 " (cutoff:3.500A) Processing helix chain 'B' and resid 2283 through 2290 removed outlier: 5.856A pdb=" N ALA B2287 " --> pdb=" O ASN B2283 " (cutoff:3.500A) removed outlier: 4.683A pdb=" N LEU B2288 " --> pdb=" O ASN B2284 " (cutoff:3.500A) removed outlier: 4.582A pdb=" N ALA B2289 " --> pdb=" O GLU B2285 " (cutoff:3.500A) Processing helix chain 'B' and resid 2291 through 2309 removed outlier: 5.764A pdb=" N LEU B2295 " --> pdb=" O GLN B2291 " (cutoff:3.500A) removed outlier: 4.882A pdb=" N GLU B2296 " --> pdb=" O GLU B2292 " (cutoff:3.500A) removed outlier: 4.684A pdb=" N LYS B2297 " --> pdb=" O GLN B2293 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N VAL B2299 " --> pdb=" O LEU B2295 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N SER B2300 " --> pdb=" O GLU B2296 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N LEU B2307 " --> pdb=" O ALA B2303 " (cutoff:3.500A) removed outlier: 6.270A pdb=" N SER B2309 " --> pdb=" O CYS B2305 " (cutoff:3.500A) Processing helix chain 'B' and resid 2310 through 2317 removed outlier: 4.087A pdb=" N ALA B2315 " --> pdb=" O PRO B2311 " (cutoff:3.500A) removed outlier: 4.792A pdb=" N LYS B2316 " --> pdb=" O MET B2312 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N GLY B2317 " --> pdb=" O LEU B2313 " (cutoff:3.500A) Processing helix chain 'B' and resid 2324 through 2340 removed outlier: 4.235A pdb=" N GLU B2329 " --> pdb=" O PRO B2325 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N LEU B2332 " --> pdb=" O GLY B2328 " (cutoff:3.500A) removed outlier: 5.023A pdb=" N ASP B2333 " --> pdb=" O GLU B2329 " (cutoff:3.500A) removed outlier: 5.384A pdb=" N PHE B2334 " --> pdb=" O ARG B2330 " (cutoff:3.500A) removed outlier: 6.386A pdb=" N LEU B2335 " --> pdb=" O TYR B2331 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N ARG B2336 " --> pdb=" O LEU B2332 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N ALA B2338 " --> pdb=" O PHE B2334 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N VAL B2339 " --> pdb=" O LEU B2335 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N PHE B2340 " --> pdb=" O ARG B2336 " (cutoff:3.500A) Processing helix chain 'B' and resid 2346 through 2361 removed outlier: 3.530A pdb=" N ALA B2350 " --> pdb=" O VAL B2346 " (cutoff:3.500A) removed outlier: 4.731A pdb=" N VAL B2352 " --> pdb=" O GLU B2348 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N VAL B2353 " --> pdb=" O ASN B2349 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N LEU B2356 " --> pdb=" O VAL B2352 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N ARG B2359 " --> pdb=" O ARG B2355 " (cutoff:3.500A) removed outlier: 3.774A 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: 3.513A pdb=" N ARG B2385 " --> pdb=" O GLU B2381 " (cutoff:3.500A) Proline residue: B2390 - end of helix Processing helix chain 'B' and resid 2417 through 2437 removed outlier: 4.612A pdb=" N ALA B2421 " --> pdb=" O HIS B2417 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N MET B2423 " --> pdb=" O GLY B2419 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE B2425 " --> pdb=" O ALA B2421 " (cutoff:3.500A) Processing helix chain 'B' and resid 2440 through 2447 removed outlier: 4.514A pdb=" N ALA B2445 " --> pdb=" O HIS B2441 " (cutoff:3.500A) removed outlier: 4.276A pdb=" N GLY B2446 " --> pdb=" O LEU B2442 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N LYS B2447 " --> pdb=" O ILE B2443 " (cutoff:3.500A) Processing helix chain 'B' and resid 2448 through 2462 removed outlier: 4.052A pdb=" N ARG B2452 " --> pdb=" O GLY B2448 " (cutoff:3.500A) removed outlier: 4.164A pdb=" N ILE B2453 " --> pdb=" O GLU B2449 " (cutoff:3.500A) Proline residue: B2462 - end of helix Processing helix chain 'B' and resid 2463 through 2473 removed outlier: 6.369A pdb=" N VAL B2467 " --> pdb=" O LEU B2463 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N GLY B2468 " --> pdb=" O ASP B2464 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ILE B2469 " --> pdb=" O ASP B2465 " (cutoff:3.500A) Proline residue: B2473 - end of helix Processing helix chain 'B' and resid 2741 through 2746 removed outlier: 4.773A pdb=" N VAL B2745 " --> pdb=" O GLU B2741 " (cutoff:3.500A) removed outlier: 5.733A pdb=" N ILE B2746 " --> pdb=" O THR B2742 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 2741 through 2746' Processing helix chain 'B' and resid 2748 through 2774 removed outlier: 4.113A pdb=" N SER B2753 " --> pdb=" O GLU B2749 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N PHE B2754 " --> pdb=" O LYS B2750 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N PHE B2768 " --> pdb=" O GLU B2764 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ASP B2769 " --> pdb=" O LYS B2765 " (cutoff:3.500A) Processing helix chain 'B' and resid 2798 through 2810 removed outlier: 4.562A pdb=" N GLU B2803 " --> pdb=" O GLU B2799 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ILE B2804 " --> pdb=" O LYS B2800 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N TYR B2805 " --> pdb=" O ASP B2801 " (cutoff:3.500A) removed outlier: 4.000A 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: 3.558A pdb=" N ALA B2815 " --> pdb=" O GLU B2811 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ILE B2817 " --> pdb=" O LEU B2813 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ALA B2818 " --> pdb=" O LYS B2814 " (cutoff:3.500A) Processing helix chain 'B' and resid 2868 through 2898 removed outlier: 4.404A pdb=" N MET B2874 " --> pdb=" O GLU B2870 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N ALA B2875 " --> pdb=" O LEU B2871 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N TRP B2886 " --> pdb=" O TYR B2882 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LEU B2894 " --> pdb=" O LYS B2890 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N LYS B2897 " --> pdb=" O GLU B2893 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N GLY B2898 " --> pdb=" O LEU B2894 " (cutoff:3.500A) Processing helix chain 'B' and resid 2912 through 2934 removed outlier: 3.654A pdb=" N ALA B2917 " --> pdb=" O ALA B2913 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ARG B2918 " --> pdb=" O LYS B2914 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ASP B2919 " --> pdb=" O GLU B2915 " (cutoff:3.500A) removed outlier: 4.806A pdb=" N ARG B2920 " --> pdb=" O LYS B2916 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N GLU B2925 " --> pdb=" O GLU B2921 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N LEU B2926 " --> pdb=" O LYS B2922 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N LEU B2927 " --> pdb=" O ALA B2923 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N MET B2932 " --> pdb=" O LYS B2928 " (cutoff:3.500A) removed outlier: 4.849A pdb=" N ASN B2933 " --> pdb=" O PHE B2929 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N GLY B2934 " --> pdb=" O LEU B2930 " (cutoff:3.500A) Processing helix chain 'B' and resid 3645 through 3657 removed outlier: 3.579A pdb=" N GLU B3655 " --> pdb=" O ASN B3651 " (cutoff:3.500A) Processing helix chain 'B' and resid 3667 through 3683 removed outlier: 4.201A pdb=" N ASP B3671 " --> pdb=" O HIS B3667 " (cutoff:3.500A) removed outlier: 4.638A pdb=" N ARG B3672 " --> pdb=" O SER B3668 " (cutoff:3.500A) removed outlier: 4.454A pdb=" N MET B3673 " --> pdb=" O PHE B3669 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N ILE B3674 " --> pdb=" O GLU B3670 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N ASP B3675 " --> pdb=" O ASP B3671 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ASP B3676 " --> pdb=" O ARG B3672 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N LEU B3677 " --> pdb=" O MET B3673 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N SER B3678 " --> pdb=" O ILE B3674 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ALA B3680 " --> pdb=" O ASP B3676 " (cutoff:3.500A) removed outlier: 5.289A pdb=" N GLY B3681 " --> pdb=" O LEU B3677 " (cutoff:3.500A) removed outlier: 4.248A pdb=" N GLU B3682 " --> pdb=" O SER B3678 " (cutoff:3.500A) removed outlier: 4.439A pdb=" N GLN B3683 " --> pdb=" O LYS B3679 " (cutoff:3.500A) Processing helix chain 'B' and resid 3696 through 3712 removed outlier: 3.663A pdb=" N LEU B3710 " --> pdb=" O SER B3706 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N THR B3711 " --> pdb=" O ARG B3707 " (cutoff:3.500A) removed outlier: 5.848A pdb=" N GLU B3712 " --> pdb=" O THR B3708 " (cutoff:3.500A) Processing helix chain 'B' and resid 3719 through 3741 removed outlier: 3.628A pdb=" N MET B3723 " --> pdb=" O ASP B3719 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N ALA B3724 " --> pdb=" O TYR B3720 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N TYR B3725 " --> pdb=" O LEU B3721 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N CYS B3733 " --> pdb=" O MET B3729 " (cutoff:3.500A) removed outlier: 4.458A pdb=" N GLU B3736 " --> pdb=" O SER B3732 " (cutoff:3.500A) removed outlier: 5.554A pdb=" N GLY B3739 " --> pdb=" O LEU B3735 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N GLU B3740 " --> pdb=" O GLU B3736 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N ASN B3741 " --> pdb=" O GLU B3737 " (cutoff:3.500A) Processing helix chain 'B' and resid 3752 through 3776 removed outlier: 3.505A pdb=" N LYS B3760 " --> pdb=" O LYS B3756 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N GLN B3766 " --> pdb=" O ARG B3762 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N GLN B3767 " --> pdb=" O LEU B3763 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N SER B3768 " --> pdb=" O LEU B3764 " (cutoff:3.500A) removed outlier: 5.069A pdb=" N THR B3772 " --> pdb=" O SER B3768 " (cutoff:3.500A) removed outlier: 8.673A pdb=" N ARG B3773 " --> pdb=" O ARG B3769 " (cutoff:3.500A) removed outlier: 4.992A pdb=" N GLY B3774 " --> pdb=" O LEU B3770 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N ALA B3775 " --> pdb=" O HIS B3771 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ALA B3776 " --> pdb=" O THR B3772 " (cutoff:3.500A) Processing helix chain 'B' and resid 3777 through 3787 removed outlier: 4.029A pdb=" N GLN B3781 " --> pdb=" O GLU B3777 " (cutoff:3.500A) removed outlier: 4.130A pdb=" N ILE B3783 " --> pdb=" O VAL B3779 " (cutoff:3.500A) removed outlier: 4.687A pdb=" N CYS B3786 " --> pdb=" O MET B3782 " (cutoff:3.500A) removed outlier: 5.276A pdb=" N LYS B3787 " --> pdb=" O ILE B3783 " (cutoff:3.500A) Processing helix chain 'B' and resid 3791 through 3806 removed outlier: 4.319A pdb=" N LYS B3799 " --> pdb=" O SER B3795 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N LEU B3800 " --> pdb=" O SER B3796 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N SER B3803 " --> pdb=" O LYS B3799 " (cutoff:3.500A) Processing helix chain 'B' and resid 3809 through 3824 Processing helix chain 'B' and resid 3826 through 3839 removed outlier: 6.945A pdb=" N GLN B3830 " --> pdb=" O VAL B3826 " (cutoff:3.500A) removed outlier: 3.987A pdb=" N SER B3831 " --> pdb=" O GLY B3827 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N CYS B3839 " --> pdb=" O LEU B3835 " (cutoff:3.500A) Processing helix chain 'B' and resid 3843 through 3857 removed outlier: 3.578A pdb=" N ARG B3849 " --> pdb=" O ASN B3845 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N GLN B3850 " --> pdb=" O ALA B3846 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N LYS B3852 " --> pdb=" O GLU B3848 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N GLY B3857 " --> pdb=" O ALA B3853 " (cutoff:3.500A) Processing helix chain 'B' and resid 3864 through 3869 removed outlier: 4.550A pdb=" N ARG B3868 " --> pdb=" O THR B3864 " (cutoff:3.500A) removed outlier: 5.745A 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: 3.816A pdb=" N PHE B3885 " --> pdb=" O THR B3881 " (cutoff:3.500A) 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: 5.699A pdb=" N GLN B3900 " --> pdb=" O ASN B3896 " (cutoff:3.500A) removed outlier: 4.376A pdb=" N ASN B3901 " --> pdb=" O ASN B3897 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ARG B3904 " --> pdb=" O GLN B3900 " (cutoff:3.500A) Processing helix chain 'B' and resid 3914 through 3939 removed outlier: 3.647A pdb=" N CYS B3918 " --> pdb=" O ASN B3914 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N SER B3929 " --> pdb=" O ARG B3925 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N TRP B3935 " --> pdb=" O SER B3931 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N TYR B3936 " --> pdb=" O ASP B3932 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N TYR B3937 " --> pdb=" O PHE B3933 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N GLY B3939 " --> pdb=" O TRP B3935 " (cutoff:3.500A) Processing helix chain 'B' and resid 3944 through 3970 removed outlier: 3.810A pdb=" N LYS B3953 " --> pdb=" O ARG B3949 " (cutoff:3.500A) removed outlier: 4.645A pdb=" N ALA B3954 " --> pdb=" O ASN B3950 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLN B3960 " --> pdb=" O SER B3956 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N TYR B3968 " --> pdb=" O SER B3964 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N ILE B3969 " --> pdb=" O LEU B3965 " (cutoff:3.500A) Processing helix chain 'B' and resid 3973 through 3984 removed outlier: 5.625A pdb=" N ARG B3984 " --> pdb=" O LEU B3980 " (cutoff:3.500A) Processing helix chain 'B' and resid 3985 through 4004 removed outlier: 3.804A pdb=" N VAL B3990 " --> pdb=" O TRP B3986 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N GLY B3991 " --> pdb=" O ASP B3987 " (cutoff:3.500A) removed outlier: 4.559A pdb=" N PHE B3992 " --> pdb=" O ALA B3988 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N LEU B3993 " --> pdb=" O VAL B3989 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N HIS B3998 " --> pdb=" O HIS B3994 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N MET B4000 " --> pdb=" O PHE B3996 " (cutoff:3.500A) removed outlier: 4.370A pdb=" N MET B4001 " --> pdb=" O ALA B3997 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N ALA B4004 " --> pdb=" O MET B4000 " (cutoff:3.500A) Processing helix chain 'B' and resid 4009 through 4032 removed outlier: 3.574A pdb=" N ASP B4018 " --> pdb=" O LYS B4014 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N MET B4026 " --> pdb=" O ASP B4022 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N LEU B4027 " --> pdb=" O MET B4023 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N LEU B4031 " --> pdb=" O LEU B4027 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N GLU B4032 " --> pdb=" O LEU B4028 " (cutoff:3.500A) Processing helix chain 'B' and resid 4038 through 4052 removed outlier: 6.071A pdb=" N ARG B4042 " --> pdb=" O GLY B4038 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N GLN B4043 " --> pdb=" O MET B4039 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ASP B4046 " --> pdb=" O ARG B4042 " (cutoff:3.500A) Processing helix chain 'B' and resid 4053 through 4072 removed outlier: 3.879A pdb=" N PHE B4065 " --> pdb=" O PHE B4061 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASP B4070 " --> pdb=" O LEU B4066 " (cutoff:3.500A) Processing helix chain 'B' and resid 4074 through 4082 removed outlier: 5.070A pdb=" N TYR B4080 " --> pdb=" O ALA B4076 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N VAL B4081 " --> pdb=" O PHE B4077 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N THR B4082 " --> pdb=" O GLN B4078 " (cutoff:3.500A) Processing helix chain 'B' and resid 4089 through 4101 removed outlier: 3.995A pdb=" N PHE B4093 " --> pdb=" O SER B4089 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N MET B4097 " --> pdb=" O PHE B4093 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N ASP B4098 " --> pdb=" O GLN B4094 " (cutoff:3.500A) removed outlier: 5.050A pdb=" N LYS B4101 " --> pdb=" O MET B4097 " (cutoff:3.500A) Processing helix chain 'B' and resid 4104 through 4116 removed outlier: 4.913A pdb=" N GLU B4116 " --> pdb=" O LEU B4112 " (cutoff:3.500A) Processing helix chain 'B' and resid 4124 through 4137 removed outlier: 3.713A pdb=" N ASN B4130 " --> pdb=" O GLU B4126 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N PHE B4132 " --> pdb=" O PHE B4128 " (cutoff:3.500A) removed outlier: 4.631A pdb=" N GLU B4134 " --> pdb=" O ASN B4130 " (cutoff:3.500A) Proline residue: B4135 - end of helix Processing helix chain 'B' and resid 4138 through 4154 removed outlier: 3.662A pdb=" N LEU B4146 " --> pdb=" O ASN B4142 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N GLU B4152 " --> pdb=" O THR B4148 " (cutoff:3.500A) Processing helix chain 'B' and resid 4157 through 4168 removed outlier: 4.085A pdb=" N PHE B4163 " --> pdb=" O ARG B4159 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N GLU B4168 " --> pdb=" O LEU B4164 " (cutoff:3.500A) Processing helix chain 'B' and resid 4169 through 4175 Processing helix chain 'B' and resid 4198 through 4207 removed outlier: 3.534A pdb=" N GLN B4204 " --> pdb=" O THR B4200 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N GLU B4206 " --> pdb=" O ARG B4202 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N MET B4207 " --> pdb=" O ALA B4203 " (cutoff:3.500A) Processing helix chain 'B' and resid 4208 through 4225 removed outlier: 4.030A pdb=" N SER B4213 " --> pdb=" O GLN B4209 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ASN B4223 " --> pdb=" O PHE B4219 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N GLY B4225 " --> pdb=" O VAL B4221 " (cutoff:3.500A) Processing helix chain 'B' and resid 4227 through 4252 removed outlier: 4.566A pdb=" N MET B4231 " --> pdb=" O GLU B4227 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N PHE B4243 " --> pdb=" O GLU B4239 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ALA B4249 " --> pdb=" O MET B4245 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N GLN B4250 " --> pdb=" O GLN B4246 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ILE B4251 " --> pdb=" O ILE B4247 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N SER B4252 " --> pdb=" O ALA B4248 " (cutoff:3.500A) Processing helix chain 'B' and resid 4542 through 4559 removed outlier: 3.700A pdb=" N TYR B4554 " --> pdb=" O LYS B4550 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N ASN B4558 " --> pdb=" O TYR B4554 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N PHE B4559 " --> pdb=" O LEU B4555 " (cutoff:3.500A) Processing helix chain 'B' and resid 4560 through 4579 removed outlier: 3.810A pdb=" N PHE B4571 " --> pdb=" O LEU B4567 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N ALA B4572 " --> pdb=" O PHE B4568 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N LEU B4577 " --> pdb=" O ILE B4573 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N LEU B4578 " --> pdb=" O ASN B4574 " (cutoff:3.500A) removed outlier: 5.006A pdb=" N PHE B4579 " --> pdb=" O PHE B4575 " (cutoff:3.500A) Processing helix chain 'B' and resid 4640 through 4683 removed outlier: 4.871A pdb=" N TRP B4644 " --> pdb=" O GLU B4640 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N LEU B4648 " --> pdb=" O TRP B4644 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N LEU B4649 " --> pdb=" O CYS B4645 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N ILE B4659 " --> pdb=" O PHE B4655 " (cutoff:3.500A) removed outlier: 4.341A pdb=" N VAL B4666 " --> pdb=" O ASN B4662 " (cutoff:3.500A) Proline residue: B4667 - end of helix removed outlier: 5.310A pdb=" N ILE B4670 " --> pdb=" O VAL B4666 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ARG B4673 " --> pdb=" O VAL B4669 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ALA B4678 " --> pdb=" O GLU B4674 " (cutoff:3.500A) Processing helix chain 'B' and resid 4696 through 4707 removed outlier: 3.671A pdb=" N GLN B4700 " --> pdb=" O ASP B4696 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N ASP B4702 " --> pdb=" O LYS B4698 " (cutoff:3.500A) removed outlier: 4.563A pdb=" N ARG B4703 " --> pdb=" O GLY B4699 " (cutoff:3.500A) removed outlier: 5.028A pdb=" N LEU B4704 " --> pdb=" O GLN B4700 " (cutoff:3.500A) removed outlier: 4.659A pdb=" N VAL B4705 " --> pdb=" O TRP B4701 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N LEU B4706 " --> pdb=" O ASP B4702 " (cutoff:3.500A) removed outlier: 4.930A pdb=" N ASN B4707 " --> pdb=" O ARG B4703 " (cutoff:3.500A) Processing helix chain 'B' and resid 4719 through 4728 removed outlier: 3.665A pdb=" N LYS B4723 " --> pdb=" O PHE B4719 " (cutoff:3.500A) Processing helix chain 'B' and resid 4733 through 4742 removed outlier: 5.024A pdb=" N GLY B4742 " --> pdb=" O ALA B4738 " (cutoff:3.500A) Processing helix chain 'B' and resid 4745 through 4755 removed outlier: 5.956A pdb=" N THR B4751 " --> pdb=" O SER B4747 " (cutoff:3.500A) removed outlier: 4.333A pdb=" N ASN B4754 " --> pdb=" O ILE B4750 " (cutoff:3.500A) removed outlier: 4.357A pdb=" N GLU B4755 " --> pdb=" O THR B4751 " (cutoff:3.500A) Processing helix chain 'B' and resid 4772 through 4787 removed outlier: 5.465A pdb=" N ASN B4787 " --> pdb=" O ILE B4783 " (cutoff:3.500A) Processing helix chain 'B' and resid 4788 through 4805 removed outlier: 3.736A pdb=" N TYR B4795 " --> pdb=" O TYR B4791 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N MET B4796 " --> pdb=" O LEU B4792 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N MET B4798 " --> pdb=" O TRP B4794 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N SER B4799 " --> pdb=" O TYR B4795 " (cutoff:3.500A) removed outlier: 4.422A pdb=" N TYR B4804 " --> pdb=" O LEU B4800 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N ASN B4805 " --> pdb=" O LEU B4801 " (cutoff:3.500A) Processing helix chain 'B' and resid 4807 through 4821 removed outlier: 4.326A pdb=" N ALA B4811 " --> pdb=" O PHE B4807 " (cutoff:3.500A) removed outlier: 4.887A pdb=" N HIS B4812 " --> pdb=" O PHE B4808 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N LEU B4813 " --> pdb=" O PHE B4809 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LEU B4814 " --> pdb=" O ALA B4810 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ASP B4815 " --> pdb=" O ALA B4811 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N ILE B4816 " --> pdb=" O HIS B4812 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N ALA B4817 " --> pdb=" O LEU B4813 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VAL B4820 " --> pdb=" O ILE B4816 " (cutoff:3.500A) removed outlier: 5.901A pdb=" N LYS B4821 " --> pdb=" O ALA B4817 " (cutoff:3.500A) Processing helix chain 'B' and resid 4822 through 4832 removed outlier: 3.754A pdb=" N SER B4829 " --> pdb=" O THR B4825 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N VAL B4830 " --> pdb=" O ILE B4826 " (cutoff:3.500A) Processing helix chain 'B' and resid 4833 through 4858 removed outlier: 4.134A pdb=" N VAL B4838 " --> pdb=" O GLY B4834 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N MET B4839 " --> pdb=" O LYS B4835 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N GLY B4842 " --> pdb=" O VAL B4838 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N VAL B4853 " --> pdb=" O TYR B4849 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N VAL B4854 " --> pdb=" O LEU B4850 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N ALA B4855 " --> pdb=" O TYR B4851 " (cutoff:3.500A) Processing helix chain 'B' and resid 4878 through 4893 removed outlier: 3.827A pdb=" N MET B4887 " --> pdb=" O TYR B4883 " (cutoff:3.500A) removed outlier: 5.069A pdb=" N VAL B4891 " --> pdb=" O MET B4887 " (cutoff:3.500A) removed outlier: 5.072A pdb=" N ARG B4892 " --> pdb=" O TYR B4888 " (cutoff:3.500A) Processing helix chain 'B' and resid 4897 through 4902 removed outlier: 4.311A pdb=" N ILE B4901 " --> pdb=" O ILE B4897 " (cutoff:3.500A) removed outlier: 7.400A pdb=" N GLU B4902 " --> pdb=" O GLY B4898 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 4897 through 4902' Processing helix chain 'B' and resid 4909 through 4924 removed outlier: 3.535A pdb=" N VAL B4915 " --> pdb=" O LEU B4911 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N VAL B4924 " --> pdb=" O PHE B4920 " (cutoff:3.500A) Processing helix chain 'B' and resid 4928 through 4953 removed outlier: 4.080A pdb=" N ILE B4936 " --> pdb=" O ILE B4932 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ILE B4937 " --> pdb=" O GLN B4933 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ALA B4939 " --> pdb=" O LEU B4935 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N GLN B4947 " --> pdb=" O LEU B4943 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N VAL B4950 " --> pdb=" O GLN B4946 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LYS B4951 " --> pdb=" O GLN B4947 " (cutoff:3.500A) Processing helix chain 'B' and resid 4964 through 4972 removed outlier: 4.188A pdb=" N PHE B4968 " --> pdb=" O GLY B4964 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N THR B4970 " --> pdb=" O ASP B4966 " (cutoff:3.500A) removed outlier: 4.774A 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: 3.658A pdb=" N HIS B4978 " --> pdb=" O GLY B4974 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N LEU B4980 " --> pdb=" O GLU B4976 " (cutoff:3.500A) Processing helix chain 'B' and resid 4984 through 4999 removed outlier: 6.794A pdb=" N TYR B4988 " --> pdb=" O ASN B4984 " (cutoff:3.500A) removed outlier: 5.480A pdb=" N MET B4989 " --> pdb=" O LEU B4985 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N ASN B4997 " --> pdb=" O MET B4993 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N LYS B4998 " --> pdb=" O TYR B4994 " (cutoff:3.500A) removed outlier: 6.161A pdb=" N ASP B4999 " --> pdb=" O LEU B4995 " (cutoff:3.500A) Processing helix chain 'B' and resid 5004 through 5017 Processing helix chain 'B' and resid 5027 through 5033 removed outlier: 5.551A pdb=" N GLN B5031 " --> pdb=" O CYS B5027 " (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 'E' and resid 61 through 66 removed outlier: 4.368A pdb=" N CYS E 65 " --> pdb=" O ASP E 61 " (cutoff:3.500A) removed outlier: 4.357A 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: 3.605A pdb=" N ALA E 83 " --> pdb=" O GLN E 79 " (cutoff:3.500A) removed outlier: 4.562A pdb=" N ASN E 84 " --> pdb=" O GLU E 80 " (cutoff:3.500A) Processing helix chain 'E' and resid 249 through 256 removed outlier: 4.326A pdb=" N CYS E 253 " --> pdb=" O GLY E 249 " (cutoff:3.500A) removed outlier: 6.205A pdb=" N THR E 254 " --> pdb=" O GLY E 250 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N HIS E 255 " --> pdb=" O ALA E 251 " (cutoff:3.500A) removed outlier: 5.224A 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: 6.280A pdb=" N THR E 312 " --> pdb=" O HIS E 308 " (cutoff:3.500A) removed outlier: 4.230A 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: 3.721A pdb=" N VAL E 371 " --> pdb=" O LEU E 367 " (cutoff:3.500A) Processing helix chain 'E' and resid 395 through 422 removed outlier: 3.894A pdb=" N GLN E 399 " --> pdb=" O GLN E 395 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ARG E 402 " --> pdb=" O SER E 398 " (cutoff:3.500A) removed outlier: 4.526A pdb=" N GLN E 413 " --> pdb=" O GLY E 409 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N LYS E 416 " --> pdb=" O ASN E 412 " (cutoff:3.500A) removed outlier: 5.031A pdb=" N GLY E 417 " --> pdb=" O GLN E 413 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N LEU E 418 " --> pdb=" O PHE E 414 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ASP E 419 " --> pdb=" O ILE E 415 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N SER E 420 " --> pdb=" O LYS E 416 " (cutoff:3.500A) removed outlier: 4.172A pdb=" N PHE E 421 " --> pdb=" O GLY E 417 " (cutoff:3.500A) Processing helix chain 'E' and resid 437 through 453 removed outlier: 4.916A pdb=" N VAL E 441 " --> pdb=" O PRO E 437 " (cutoff:3.500A) Processing helix chain 'E' and resid 460 through 482 removed outlier: 3.549A pdb=" N SER E 466 " --> pdb=" O GLU E 462 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ARG E 469 " --> pdb=" O GLN E 465 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N ARG E 474 " --> pdb=" O SER E 470 " (cutoff:3.500A) removed outlier: 4.475A pdb=" N PHE E 478 " --> pdb=" O ARG E 474 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N GLN E 479 " --> pdb=" O GLN E 475 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N GLU E 480 " --> pdb=" O SER E 476 " (cutoff:3.500A) removed outlier: 4.897A pdb=" N GLU E 481 " --> pdb=" O LEU E 477 " (cutoff:3.500A) removed outlier: 5.002A pdb=" N GLY E 482 " --> pdb=" O PHE E 478 " (cutoff:3.500A) Processing helix chain 'E' and resid 483 through 496 removed outlier: 4.377A pdb=" N VAL E 487 " --> pdb=" O MET E 483 " (cutoff:3.500A) removed outlier: 4.203A pdb=" N VAL E 496 " --> pdb=" O ASP E 492 " (cutoff:3.500A) Processing helix chain 'E' and resid 499 through 506 removed outlier: 6.254A pdb=" N PHE E 503 " --> pdb=" O THR E 499 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N ALA E 504 " --> pdb=" O ALA E 500 " (cutoff:3.500A) removed outlier: 4.300A pdb=" N GLU E 505 " --> pdb=" O ALA E 501 " (cutoff:3.500A) removed outlier: 4.681A pdb=" N TYR E 506 " --> pdb=" O HIS E 502 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 499 through 506' Processing helix chain 'E' and resid 508 through 531 removed outlier: 4.045A pdb=" N ALA E 512 " --> pdb=" O GLY E 508 " (cutoff:3.500A) removed outlier: 6.294A pdb=" N GLU E 513 " --> pdb=" O GLU E 509 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N SER E 514 " --> pdb=" O GLU E 510 " (cutoff:3.500A) removed outlier: 4.634A pdb=" N LYS E 516 " --> pdb=" O ALA E 512 " (cutoff:3.500A) removed outlier: 5.573A pdb=" N GLU E 517 " --> pdb=" O GLU E 513 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ILE E 518 " --> pdb=" O SER E 514 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N TYR E 523 " --> pdb=" O VAL E 519 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N ILE E 530 " --> pdb=" O LEU E 526 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N ARG E 531 " --> pdb=" O ALA E 527 " (cutoff:3.500A) Processing helix chain 'E' and resid 533 through 541 removed outlier: 4.285A pdb=" N CYS E 537 " --> pdb=" O ASN E 533 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N LEU E 539 " --> pdb=" O ALA E 535 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N PHE E 540 " --> pdb=" O ASN E 536 " (cutoff:3.500A) removed outlier: 4.662A pdb=" N SER E 541 " --> pdb=" O CYS E 537 " (cutoff:3.500A) Processing helix chain 'E' and resid 543 through 551 removed outlier: 3.569A pdb=" N VAL E 547 " --> pdb=" O ASN E 543 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N VAL E 548 " --> pdb=" O LEU E 544 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N SER E 549 " --> pdb=" O ASP E 545 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LYS E 550 " --> pdb=" O TRP E 546 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N LEU E 551 " --> pdb=" O VAL E 547 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 543 through 551' Processing helix chain 'E' and resid 558 through 571 removed outlier: 4.513A pdb=" N GLU E 562 " --> pdb=" O SER E 558 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N LEU E 564 " --> pdb=" O ILE E 560 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N TYR E 565 " --> pdb=" O LEU E 561 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N VAL E 567 " --> pdb=" O VAL E 563 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N ILE E 569 " --> pdb=" O TYR E 565 " (cutoff:3.500A) removed outlier: 4.509A pdb=" N GLU E 570 " --> pdb=" O CYS E 566 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N SER E 571 " --> pdb=" O VAL E 567 " (cutoff:3.500A) Processing helix chain 'E' and resid 572 through 578 removed outlier: 3.661A pdb=" N ILE E 577 " --> pdb=" O GLU E 573 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N ILE E 578 " --> pdb=" O VAL E 574 " (cutoff:3.500A) Processing helix chain 'E' and resid 579 through 594 removed outlier: 6.860A pdb=" N ILE E 583 " --> pdb=" O GLN E 579 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N SER E 585 " --> pdb=" O ASN E 581 " (cutoff:3.500A) Processing helix chain 'E' and resid 596 through 609 removed outlier: 4.217A pdb=" N LEU E 600 " --> pdb=" O ASN E 596 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N LEU E 603 " --> pdb=" O VAL E 599 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N CYS E 607 " --> pdb=" O LEU E 603 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N VAL E 608 " --> pdb=" O CYS E 604 " (cutoff:3.500A) removed outlier: 4.931A pdb=" N CYS E 609 " --> pdb=" O SER E 605 " (cutoff:3.500A) Processing helix chain 'E' and resid 614 through 625 removed outlier: 4.060A pdb=" N GLN E 618 " --> pdb=" O VAL E 614 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N THR E 622 " --> pdb=" O GLN E 618 " (cutoff:3.500A) Processing helix chain 'E' and resid 865 through 890 removed outlier: 3.678A pdb=" N ILE E 870 " --> pdb=" O HIS E 866 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N GLU E 872 " --> pdb=" O GLU E 868 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N LYS E 873 " --> pdb=" O ARG E 869 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N HIS E 879 " --> pdb=" O ALA E 875 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ARG E 886 " --> pdb=" O TRP E 882 " (cutoff:3.500A) Processing helix chain 'E' and resid 914 through 936 removed outlier: 3.517A pdb=" N LEU E 922 " --> pdb=" O ARG E 918 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N GLN E 923 " --> pdb=" O ASN E 919 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ALA E 934 " --> pdb=" O LYS E 930 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N LEU E 935 " --> pdb=" O THR E 931 " (cutoff:3.500A) removed outlier: 4.743A pdb=" N GLY E 936 " --> pdb=" O LEU E 932 " (cutoff:3.500A) Processing helix chain 'E' and resid 944 through 950 removed outlier: 5.156A pdb=" N ASP E 948 " --> pdb=" O GLU E 944 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N LEU E 950 " --> pdb=" O ALA E 946 " (cutoff:3.500A) Processing helix chain 'E' and resid 956 through 961 removed outlier: 3.636A pdb=" N MET E 960 " --> pdb=" O PRO E 956 " (cutoff:3.500A) removed outlier: 4.985A 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: 3.504A pdb=" N LEU E 984 " --> pdb=" O ALA E 980 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ASP E 986 " --> pdb=" O THR E 982 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ASN E 991 " --> pdb=" O ARG E 987 " (cutoff:3.500A) Processing helix chain 'E' and resid 1028 through 1050 removed outlier: 3.557A pdb=" N LYS E1032 " --> pdb=" O ASP E1028 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N GLN E1041 " --> pdb=" O ASP E1037 " (cutoff:3.500A) removed outlier: 4.357A pdb=" N ALA E1042 " --> pdb=" O SER E1038 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N VAL E1043 " --> pdb=" O LEU E1039 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N ARG E1044 " --> pdb=" O CYS E1040 " (cutoff:3.500A) removed outlier: 4.343A pdb=" N THR E1045 " --> pdb=" O GLN E1041 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N LEU E1046 " --> pdb=" O ALA E1042 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N TYR E1049 " --> pdb=" O THR E1045 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLY E1050 " --> pdb=" O LEU E1046 " (cutoff:3.500A) Processing helix chain 'E' and resid 1574 through 1580 removed outlier: 4.459A pdb=" N ALA E1578 " --> pdb=" O PRO E1574 " (cutoff:3.500A) removed outlier: 4.475A pdb=" N MET E1579 " --> pdb=" O LEU E1575 " (cutoff:3.500A) removed outlier: 3.989A 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 1581 through 1587 removed outlier: 5.672A pdb=" N LYS E1585 " --> pdb=" O LEU E1581 " (cutoff:3.500A) removed outlier: 5.152A pdb=" N ASN E1586 " --> pdb=" O SER E1582 " (cutoff:3.500A) Proline residue: E1587 - end of helix No H-bonds generated for 'chain 'E' and resid 1581 through 1587' Processing helix chain 'E' and resid 1652 through 1657 Processing helix chain 'E' and resid 1658 through 1675 removed outlier: 3.913A pdb=" N TYR E1670 " --> pdb=" O THR E1666 " (cutoff:3.500A) removed outlier: 4.468A pdb=" N ARG E1671 " --> pdb=" O LEU E1667 " (cutoff:3.500A) Processing helix chain 'E' and resid 1678 through 1690 removed outlier: 3.830A pdb=" N ALA E1684 " --> pdb=" O ARG E1680 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N CYS E1686 " --> pdb=" O ALA E1682 " (cutoff:3.500A) removed outlier: 4.668A pdb=" N SER E1687 " --> pdb=" O HIS E1683 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N HIS E1688 " --> pdb=" O ALA E1684 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N VAL E1689 " --> pdb=" O LEU E1685 " (cutoff:3.500A) Processing helix chain 'E' and resid 1691 through 1701 removed outlier: 4.051A pdb=" N LEU E1695 " --> pdb=" O GLN E1691 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N LEU E1698 " --> pdb=" O LEU E1694 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N GLU E1699 " --> pdb=" O LEU E1695 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N ALA E1701 " --> pdb=" O ALA E1697 " (cutoff:3.500A) Processing helix chain 'E' and resid 1707 through 1724 removed outlier: 4.014A pdb=" N TYR E1711 " --> pdb=" O LEU E1707 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N TYR E1712 " --> pdb=" O ARG E1708 " (cutoff:3.500A) removed outlier: 4.852A pdb=" N ASP E1713 " --> pdb=" O ALA E1709 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N LEU E1714 " --> pdb=" O GLY E1710 " (cutoff:3.500A) removed outlier: 4.613A pdb=" N ILE E1716 " --> pdb=" O TYR E1712 " (cutoff:3.500A) removed outlier: 4.922A pdb=" N GLU E1721 " --> pdb=" O SER E1717 " (cutoff:3.500A) removed outlier: 6.270A pdb=" N SER E1722 " --> pdb=" O ILE E1718 " (cutoff:3.500A) removed outlier: 5.191A pdb=" N ALA E1723 " --> pdb=" O HIS E1719 " (cutoff:3.500A) Processing helix chain 'E' and resid 1725 through 1732 removed outlier: 3.967A pdb=" N MET E1730 " --> pdb=" O SER E1726 " (cutoff:3.500A) removed outlier: 4.405A pdb=" N SER E1732 " --> pdb=" O ARG E1728 " (cutoff:3.500A) Processing helix chain 'E' and resid 1739 through 1745 removed outlier: 3.936A pdb=" N ILE E1745 " --> pdb=" O GLU E1741 " (cutoff:3.500A) Processing helix chain 'E' and resid 1754 through 1759 removed outlier: 3.899A pdb=" N ARG E1759 " --> pdb=" O GLY E1755 " (cutoff:3.500A) Processing helix chain 'E' and resid 1803 through 1825 removed outlier: 3.711A pdb=" N MET E1814 " --> pdb=" O LYS E1810 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N LEU E1815 " --> pdb=" O ALA E1811 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N GLY E1816 " --> pdb=" O LEU E1812 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N GLN E1824 " --> pdb=" O ARG E1820 " (cutoff:3.500A) removed outlier: 4.383A 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: 4.520A pdb=" N LYS E1843 " --> pdb=" O VAL E1839 " (cutoff:3.500A) Processing helix chain 'E' and resid 1855 through 1866 removed outlier: 3.627A pdb=" N LYS E1864 " --> pdb=" O LYS E1860 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N MET E1865 " --> pdb=" O GLN E1861 " (cutoff:3.500A) removed outlier: 4.884A pdb=" N ILE E1866 " --> pdb=" O ILE E1862 " (cutoff:3.500A) Processing helix chain 'E' and resid 1933 through 1983 removed outlier: 3.993A pdb=" N LEU E1937 " --> pdb=" O GLU E1933 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N GLN E1938 " --> pdb=" O SER E1934 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N TYR E1945 " --> pdb=" O ASN E1941 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N PHE E1946 " --> pdb=" O LEU E1942 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N GLU E1963 " --> pdb=" O ALA E1959 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ARG E1964 " --> pdb=" O ALA E1960 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N LYS E1968 " --> pdb=" O ARG E1964 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ASN E1972 " --> pdb=" O LYS E1968 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LEU E1980 " --> pdb=" O ARG E1976 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N ALA E1983 " --> pdb=" O LEU E1979 " (cutoff:3.500A) Processing helix chain 'E' and resid 1987 through 2000 removed outlier: 3.619A pdb=" N THR E1991 " --> pdb=" O SER E1987 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N ALA E1992 " --> pdb=" O ALA E1988 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG E1993 " --> pdb=" O ALA E1989 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ARG E1994 " --> pdb=" O GLU E1990 " (cutoff:3.500A) removed outlier: 4.637A pdb=" N THR E1995 " --> pdb=" O THR E1991 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N ARG E1996 " --> pdb=" O ALA E1992 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N GLU E1997 " --> pdb=" O ARG E1993 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N PHE E1998 " --> pdb=" O ARG E1994 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N SER E2000 " --> pdb=" O ARG E1996 " (cutoff:3.500A) Processing helix chain 'E' and resid 2001 through 2015 removed outlier: 3.679A pdb=" N ILE E2006 " --> pdb=" O PRO E2002 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N ASN E2007 " --> pdb=" O GLN E2003 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N HIS E2011 " --> pdb=" O ASN E2007 " (cutoff:3.500A) removed outlier: 4.571A pdb=" N PHE E2012 " --> pdb=" O MET E2008 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N LYS E2013 " --> pdb=" O LEU E2009 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ASP E2014 " --> pdb=" O LEU E2010 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N GLU E2015 " --> pdb=" O HIS E2011 " (cutoff:3.500A) Processing helix chain 'E' and resid 2024 through 2043 removed outlier: 4.057A pdb=" N ARG E2028 " --> pdb=" O PRO E2024 " (cutoff:3.500A) removed outlier: 4.381A pdb=" N GLN E2029 " --> pdb=" O GLU E2025 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ASP E2030 " --> pdb=" O ASP E2026 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N LEU E2031 " --> pdb=" O ILE E2027 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N GLN E2032 " --> pdb=" O ARG E2028 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N LEU E2039 " --> pdb=" O HIS E2035 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N GLY E2043 " --> pdb=" O LEU E2039 " (cutoff:3.500A) Processing helix chain 'E' and resid 2093 through 2109 removed outlier: 4.009A pdb=" N VAL E2103 " --> pdb=" O SER E2099 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ALA E2106 " --> pdb=" O VAL E2102 " (cutoff:3.500A) removed outlier: 4.208A pdb=" N ASP E2109 " --> pdb=" O TRP E2105 " (cutoff:3.500A) Processing helix chain 'E' and resid 2113 through 2130 removed outlier: 3.967A pdb=" N VAL E2117 " --> pdb=" O SER E2113 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ARG E2126 " --> pdb=" O SER E2122 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N GLN E2127 " --> pdb=" O LEU E2123 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N TYR E2128 " --> pdb=" O LEU E2124 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N GLY E2130 " --> pdb=" O ARG E2126 " (cutoff:3.500A) Processing helix chain 'E' and resid 2131 through 2142 removed outlier: 3.655A pdb=" N ALA E2137 " --> pdb=" O GLU E2133 " (cutoff:3.500A) Proline residue: E2139 - end of helix removed outlier: 5.719A pdb=" N TYR E2142 " --> pdb=" O LEU E2138 " (cutoff:3.500A) Processing helix chain 'E' and resid 2148 through 2169 removed outlier: 3.518A pdb=" N THR E2152 " --> pdb=" O SER E2148 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N GLY E2160 " --> pdb=" O LEU E2156 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N GLN E2161 " --> pdb=" O GLU E2157 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N LEU E2166 " --> pdb=" O ILE E2162 " (cutoff:3.500A) removed outlier: 4.366A pdb=" N ILE E2167 " --> pdb=" O ARG E2163 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N VAL E2168 " --> pdb=" O SER E2164 " (cutoff:3.500A) removed outlier: 5.533A pdb=" N GLN E2169 " --> pdb=" O LEU E2165 " (cutoff:3.500A) Processing helix chain 'E' and resid 2171 through 2189 removed outlier: 3.743A pdb=" N ASN E2176 " --> pdb=" O PRO E2172 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N LEU E2177 " --> pdb=" O GLN E2173 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ASN E2187 " --> pdb=" O GLY E2183 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N ASN E2188 " --> pdb=" O ASN E2184 " (cutoff:3.500A) removed outlier: 5.666A pdb=" N LYS E2189 " --> pdb=" O ILE E2185 " (cutoff:3.500A) Processing helix chain 'E' and resid 2190 through 2195 Proline residue: E2195 - end of helix Processing helix chain 'E' and resid 2196 through 2202 removed outlier: 3.728A pdb=" N GLY E2202 " --> pdb=" O MET E2198 " (cutoff:3.500A) Processing helix chain 'E' and resid 2203 through 2216 removed outlier: 3.544A pdb=" N VAL E2210 " --> pdb=" O THR E2206 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ASN E2213 " --> pdb=" O GLU E2209 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N VAL E2214 " --> pdb=" O VAL E2210 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LEU E2215 " --> pdb=" O MET E2211 " (cutoff:3.500A) Processing helix chain 'E' and resid 2225 through 2243 removed outlier: 3.710A pdb=" N VAL E2229 " --> pdb=" O PHE E2225 " (cutoff:3.500A) removed outlier: 6.143A pdb=" N THR E2230 " --> pdb=" O PRO E2226 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N SER E2231 " --> pdb=" O LYS E2227 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N TYR E2238 " --> pdb=" O ARG E2234 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N PHE E2239 " --> pdb=" O PHE E2235 " (cutoff:3.500A) removed outlier: 5.243A pdb=" N SER E2243 " --> pdb=" O PHE E2239 " (cutoff:3.500A) Processing helix chain 'E' and resid 2244 through 2255 removed outlier: 5.180A pdb=" N ARG E2248 " --> pdb=" O ARG E2244 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N SER E2249 " --> pdb=" O GLN E2245 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N HIS E2253 " --> pdb=" O SER E2249 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N LEU E2254 " --> pdb=" O MET E2250 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N SER E2255 " --> pdb=" O PHE E2251 " (cutoff:3.500A) Processing helix chain 'E' and resid 2256 through 2265 removed outlier: 4.038A pdb=" N ASN E2260 " --> pdb=" O TYR E2256 " (cutoff:3.500A) removed outlier: 4.712A pdb=" N ILE E2263 " --> pdb=" O GLU E2259 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N GLY E2264 " --> pdb=" O ASN E2260 " (cutoff:3.500A) removed outlier: 4.702A pdb=" N LEU E2265 " --> pdb=" O SER E2261 " (cutoff:3.500A) Processing helix chain 'E' and resid 2271 through 2282 removed outlier: 3.501A pdb=" N ALA E2276 " --> pdb=" O PRO E2272 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N VAL E2280 " --> pdb=" O ALA E2276 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N ILE E2281 " --> pdb=" O ALA E2277 " (cutoff:3.500A) removed outlier: 5.039A pdb=" N ASP E2282 " --> pdb=" O ALA E2278 " (cutoff:3.500A) Processing helix chain 'E' and resid 2283 through 2290 removed outlier: 5.856A pdb=" N ALA E2287 " --> pdb=" O ASN E2283 " (cutoff:3.500A) removed outlier: 4.683A pdb=" N LEU E2288 " --> pdb=" O ASN E2284 " (cutoff:3.500A) removed outlier: 4.583A pdb=" N ALA E2289 " --> pdb=" O GLU E2285 " (cutoff:3.500A) Processing helix chain 'E' and resid 2291 through 2309 removed outlier: 5.763A pdb=" N LEU E2295 " --> pdb=" O GLN E2291 " (cutoff:3.500A) removed outlier: 4.882A pdb=" N GLU E2296 " --> pdb=" O GLU E2292 " (cutoff:3.500A) removed outlier: 4.685A pdb=" N LYS E2297 " --> pdb=" O GLN E2293 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N VAL E2299 " --> pdb=" O LEU E2295 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N SER E2300 " --> pdb=" O GLU E2296 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N LEU E2307 " --> pdb=" O ALA E2303 " (cutoff:3.500A) removed outlier: 6.271A pdb=" N SER E2309 " --> pdb=" O CYS E2305 " (cutoff:3.500A) Processing helix chain 'E' and resid 2310 through 2317 removed outlier: 4.087A pdb=" N ALA E2315 " --> pdb=" O PRO E2311 " (cutoff:3.500A) removed outlier: 4.792A pdb=" N LYS E2316 " --> pdb=" O MET E2312 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N GLY E2317 " --> pdb=" O LEU E2313 " (cutoff:3.500A) Processing helix chain 'E' and resid 2324 through 2340 removed outlier: 4.235A pdb=" N GLU E2329 " --> pdb=" O PRO E2325 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N LEU E2332 " --> pdb=" O GLY E2328 " (cutoff:3.500A) removed outlier: 5.024A pdb=" N ASP E2333 " --> pdb=" O GLU E2329 " (cutoff:3.500A) removed outlier: 5.385A pdb=" N PHE E2334 " --> pdb=" O ARG E2330 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N LEU E2335 " --> pdb=" O TYR E2331 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N ARG E2336 " --> pdb=" O LEU E2332 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ALA E2338 " --> pdb=" O PHE E2334 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N VAL E2339 " --> pdb=" O LEU E2335 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N PHE E2340 " --> pdb=" O ARG E2336 " (cutoff:3.500A) Processing helix chain 'E' and resid 2346 through 2361 removed outlier: 3.530A pdb=" N ALA E2350 " --> pdb=" O VAL E2346 " (cutoff:3.500A) removed outlier: 4.731A pdb=" N VAL E2352 " --> pdb=" O GLU E2348 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N VAL E2353 " --> pdb=" O ASN E2349 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N LEU E2356 " --> pdb=" O VAL E2352 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N ARG E2359 " --> pdb=" O ARG E2355 " (cutoff:3.500A) removed outlier: 3.774A 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: 3.514A pdb=" N ARG E2385 " --> pdb=" O GLU E2381 " (cutoff:3.500A) Proline residue: E2390 - end of helix Processing helix chain 'E' and resid 2417 through 2437 removed outlier: 4.612A pdb=" N ALA E2421 " --> pdb=" O HIS E2417 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N MET E2423 " --> pdb=" O GLY E2419 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE E2425 " --> pdb=" O ALA E2421 " (cutoff:3.500A) Processing helix chain 'E' and resid 2440 through 2447 removed outlier: 4.514A pdb=" N ALA E2445 " --> pdb=" O HIS E2441 " (cutoff:3.500A) removed outlier: 4.277A pdb=" N GLY E2446 " --> pdb=" O LEU E2442 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N LYS E2447 " --> pdb=" O ILE E2443 " (cutoff:3.500A) Processing helix chain 'E' and resid 2448 through 2462 removed outlier: 4.052A pdb=" N ARG E2452 " --> pdb=" O GLY E2448 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N ILE E2453 " --> pdb=" O GLU E2449 " (cutoff:3.500A) Proline residue: E2462 - end of helix Processing helix chain 'E' and resid 2463 through 2473 removed outlier: 6.369A pdb=" N VAL E2467 " --> pdb=" O LEU E2463 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N GLY E2468 " --> pdb=" O ASP E2464 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ILE E2469 " --> pdb=" O ASP E2465 " (cutoff:3.500A) Proline residue: E2473 - end of helix Processing helix chain 'E' and resid 2741 through 2746 removed outlier: 4.773A pdb=" N VAL E2745 " --> pdb=" O GLU E2741 " (cutoff:3.500A) removed outlier: 5.733A pdb=" N ILE E2746 " --> pdb=" O THR E2742 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 2741 through 2746' Processing helix chain 'E' and resid 2748 through 2774 removed outlier: 4.113A pdb=" N SER E2753 " --> pdb=" O GLU E2749 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N PHE E2754 " --> pdb=" O LYS E2750 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N PHE E2768 " --> pdb=" O GLU E2764 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N ASP E2769 " --> pdb=" O LYS E2765 " (cutoff:3.500A) Processing helix chain 'E' and resid 2798 through 2810 removed outlier: 4.562A pdb=" N GLU E2803 " --> pdb=" O GLU E2799 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ILE E2804 " --> pdb=" O LYS E2800 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N TYR E2805 " --> pdb=" O ASP E2801 " (cutoff:3.500A) removed outlier: 4.000A 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: 3.557A pdb=" N ALA E2815 " --> pdb=" O GLU E2811 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ILE E2817 " --> pdb=" O LEU E2813 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ALA E2818 " --> pdb=" O LYS E2814 " (cutoff:3.500A) Processing helix chain 'E' and resid 2868 through 2898 removed outlier: 4.404A pdb=" N MET E2874 " --> pdb=" O GLU E2870 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N ALA E2875 " --> pdb=" O LEU E2871 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N TRP E2886 " --> pdb=" O TYR E2882 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LEU E2894 " --> pdb=" O LYS E2890 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N LYS E2897 " --> pdb=" O GLU E2893 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N GLY E2898 " --> pdb=" O LEU E2894 " (cutoff:3.500A) Processing helix chain 'E' and resid 2912 through 2934 removed outlier: 3.654A pdb=" N ALA E2917 " --> pdb=" O ALA E2913 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ARG E2918 " --> pdb=" O LYS E2914 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASP E2919 " --> pdb=" O GLU E2915 " (cutoff:3.500A) removed outlier: 4.805A pdb=" N ARG E2920 " --> pdb=" O LYS E2916 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N GLU E2925 " --> pdb=" O GLU E2921 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N LEU E2926 " --> pdb=" O LYS E2922 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N LEU E2927 " --> pdb=" O ALA E2923 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N MET E2932 " --> pdb=" O LYS E2928 " (cutoff:3.500A) removed outlier: 4.849A pdb=" N ASN E2933 " --> pdb=" O PHE E2929 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N GLY E2934 " --> pdb=" O LEU E2930 " (cutoff:3.500A) Processing helix chain 'E' and resid 3645 through 3657 removed outlier: 3.580A pdb=" N GLU E3655 " --> pdb=" O ASN E3651 " (cutoff:3.500A) Processing helix chain 'E' and resid 3667 through 3683 removed outlier: 4.202A pdb=" N ASP E3671 " --> pdb=" O HIS E3667 " (cutoff:3.500A) removed outlier: 4.638A pdb=" N ARG E3672 " --> pdb=" O SER E3668 " (cutoff:3.500A) removed outlier: 4.455A pdb=" N MET E3673 " --> pdb=" O PHE E3669 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N ILE E3674 " --> pdb=" O GLU E3670 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N ASP E3675 " --> pdb=" O ASP E3671 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ASP E3676 " --> pdb=" O ARG E3672 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N LEU E3677 " --> pdb=" O MET E3673 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N SER E3678 " --> pdb=" O ILE E3674 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ALA E3680 " --> pdb=" O ASP E3676 " (cutoff:3.500A) removed outlier: 5.289A pdb=" N GLY E3681 " --> pdb=" O LEU E3677 " (cutoff:3.500A) removed outlier: 4.248A pdb=" N GLU E3682 " --> pdb=" O SER E3678 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N GLN E3683 " --> pdb=" O LYS E3679 " (cutoff:3.500A) Processing helix chain 'E' and resid 3696 through 3712 removed outlier: 3.663A pdb=" N LEU E3710 " --> pdb=" O SER E3706 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N THR E3711 " --> pdb=" O ARG E3707 " (cutoff:3.500A) removed outlier: 5.847A pdb=" N GLU E3712 " --> pdb=" O THR E3708 " (cutoff:3.500A) Processing helix chain 'E' and resid 3719 through 3741 removed outlier: 3.628A pdb=" N MET E3723 " --> pdb=" O ASP E3719 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N ALA E3724 " --> pdb=" O TYR E3720 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N TYR E3725 " --> pdb=" O LEU E3721 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N CYS E3733 " --> pdb=" O MET E3729 " (cutoff:3.500A) removed outlier: 4.458A pdb=" N GLU E3736 " --> pdb=" O SER E3732 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N GLY E3739 " --> pdb=" O LEU E3735 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N GLU E3740 " --> pdb=" O GLU E3736 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N ASN E3741 " --> pdb=" O GLU E3737 " (cutoff:3.500A) Processing helix chain 'E' and resid 3752 through 3776 removed outlier: 3.505A pdb=" N LYS E3760 " --> pdb=" O LYS E3756 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N GLN E3766 " --> pdb=" O ARG E3762 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N GLN E3767 " --> pdb=" O LEU E3763 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N SER E3768 " --> pdb=" O LEU E3764 " (cutoff:3.500A) removed outlier: 5.068A pdb=" N THR E3772 " --> pdb=" O SER E3768 " (cutoff:3.500A) removed outlier: 8.674A pdb=" N ARG E3773 " --> pdb=" O ARG E3769 " (cutoff:3.500A) removed outlier: 4.992A pdb=" N GLY E3774 " --> pdb=" O LEU E3770 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N ALA E3775 " --> pdb=" O HIS E3771 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ALA E3776 " --> pdb=" O THR E3772 " (cutoff:3.500A) Processing helix chain 'E' and resid 3777 through 3787 removed outlier: 4.029A pdb=" N GLN E3781 " --> pdb=" O GLU E3777 " (cutoff:3.500A) removed outlier: 4.131A pdb=" N ILE E3783 " --> pdb=" O VAL E3779 " (cutoff:3.500A) removed outlier: 4.687A pdb=" N CYS E3786 " --> pdb=" O MET E3782 " (cutoff:3.500A) removed outlier: 5.276A pdb=" N LYS E3787 " --> pdb=" O ILE E3783 " (cutoff:3.500A) Processing helix chain 'E' and resid 3791 through 3806 removed outlier: 4.319A pdb=" N LYS E3799 " --> pdb=" O SER E3795 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N LEU E3800 " --> pdb=" O SER E3796 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N SER E3803 " --> pdb=" O LYS E3799 " (cutoff:3.500A) Processing helix chain 'E' and resid 3809 through 3824 Processing helix chain 'E' and resid 3826 through 3839 removed outlier: 6.945A pdb=" N GLN E3830 " --> pdb=" O VAL E3826 " (cutoff:3.500A) removed outlier: 3.987A pdb=" N SER E3831 " --> pdb=" O GLY E3827 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N CYS E3839 " --> pdb=" O LEU E3835 " (cutoff:3.500A) Processing helix chain 'E' and resid 3843 through 3857 removed outlier: 3.578A pdb=" N ARG E3849 " --> pdb=" O ASN E3845 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N GLN E3850 " --> pdb=" O ALA E3846 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N LYS E3852 " --> pdb=" O GLU E3848 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N GLY E3857 " --> pdb=" O ALA E3853 " (cutoff:3.500A) Processing helix chain 'E' and resid 3864 through 3869 removed outlier: 4.550A pdb=" N ARG E3868 " --> pdb=" O THR E3864 " (cutoff:3.500A) removed outlier: 5.745A 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: 3.816A pdb=" N PHE E3885 " --> pdb=" O THR E3881 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N CYS E3892 " --> pdb=" O LEU E3888 " (cutoff:3.500A) Processing helix chain 'E' and resid 3896 through 3905 removed outlier: 5.699A pdb=" N GLN E3900 " --> pdb=" O ASN E3896 " (cutoff:3.500A) removed outlier: 4.376A pdb=" N ASN E3901 " --> pdb=" O ASN E3897 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ARG E3904 " --> pdb=" O GLN E3900 " (cutoff:3.500A) Processing helix chain 'E' and resid 3914 through 3939 removed outlier: 3.646A pdb=" N CYS E3918 " --> pdb=" O ASN E3914 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N SER E3929 " --> pdb=" O ARG E3925 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N TRP E3935 " --> pdb=" O SER E3931 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N TYR E3936 " --> pdb=" O ASP E3932 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N TYR E3937 " --> pdb=" O PHE E3933 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N GLY E3939 " --> pdb=" O TRP E3935 " (cutoff:3.500A) Processing helix chain 'E' and resid 3944 through 3970 removed outlier: 3.810A pdb=" N LYS E3953 " --> pdb=" O ARG E3949 " (cutoff:3.500A) removed outlier: 4.644A pdb=" N ALA E3954 " --> pdb=" O ASN E3950 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLN E3960 " --> pdb=" O SER E3956 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N TYR E3968 " --> pdb=" O SER E3964 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N ILE E3969 " --> pdb=" O LEU E3965 " (cutoff:3.500A) Processing helix chain 'E' and resid 3973 through 3984 removed outlier: 5.625A pdb=" N ARG E3984 " --> pdb=" O LEU E3980 " (cutoff:3.500A) Processing helix chain 'E' and resid 3985 through 4004 removed outlier: 3.805A pdb=" N VAL E3990 " --> pdb=" O TRP E3986 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N GLY E3991 " --> pdb=" O ASP E3987 " (cutoff:3.500A) removed outlier: 4.559A pdb=" N PHE E3992 " --> pdb=" O ALA E3988 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N LEU E3993 " --> pdb=" O VAL E3989 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N HIS E3998 " --> pdb=" O HIS E3994 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N MET E4000 " --> pdb=" O PHE E3996 " (cutoff:3.500A) removed outlier: 4.370A pdb=" N MET E4001 " --> pdb=" O ALA E3997 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N ALA E4004 " --> pdb=" O MET E4000 " (cutoff:3.500A) Processing helix chain 'E' and resid 4009 through 4032 removed outlier: 3.574A pdb=" N ASP E4018 " --> pdb=" O LYS E4014 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N MET E4026 " --> pdb=" O ASP E4022 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N LEU E4027 " --> pdb=" O MET E4023 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N LEU E4031 " --> pdb=" O LEU E4027 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N GLU E4032 " --> pdb=" O LEU E4028 " (cutoff:3.500A) Processing helix chain 'E' and resid 4038 through 4052 removed outlier: 6.071A pdb=" N ARG E4042 " --> pdb=" O GLY E4038 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N GLN E4043 " --> pdb=" O MET E4039 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ASP E4046 " --> pdb=" O ARG E4042 " (cutoff:3.500A) Processing helix chain 'E' and resid 4053 through 4072 removed outlier: 3.879A pdb=" N PHE E4065 " --> pdb=" O PHE E4061 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASP E4070 " --> pdb=" O LEU E4066 " (cutoff:3.500A) Processing helix chain 'E' and resid 4074 through 4082 removed outlier: 5.069A pdb=" N TYR E4080 " --> pdb=" O ALA E4076 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N VAL E4081 " --> pdb=" O PHE E4077 " (cutoff:3.500A) removed outlier: 6.179A pdb=" N THR E4082 " --> pdb=" O GLN E4078 " (cutoff:3.500A) Processing helix chain 'E' and resid 4089 through 4101 removed outlier: 3.995A pdb=" N PHE E4093 " --> pdb=" O SER E4089 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N MET E4097 " --> pdb=" O PHE E4093 " (cutoff:3.500A) removed outlier: 4.203A pdb=" N ASP E4098 " --> pdb=" O GLN E4094 " (cutoff:3.500A) removed outlier: 5.050A pdb=" N LYS E4101 " --> pdb=" O MET E4097 " (cutoff:3.500A) Processing helix chain 'E' and resid 4104 through 4116 removed outlier: 4.913A pdb=" N GLU E4116 " --> pdb=" O LEU E4112 " (cutoff:3.500A) Processing helix chain 'E' and resid 4124 through 4137 removed outlier: 3.713A pdb=" N ASN E4130 " --> pdb=" O GLU E4126 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N PHE E4132 " --> pdb=" O PHE E4128 " (cutoff:3.500A) removed outlier: 4.631A pdb=" N GLU E4134 " --> pdb=" O ASN E4130 " (cutoff:3.500A) Proline residue: E4135 - end of helix Processing helix chain 'E' and resid 4138 through 4154 removed outlier: 3.662A pdb=" N LEU E4146 " --> pdb=" O ASN E4142 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N GLU E4152 " --> pdb=" O THR E4148 " (cutoff:3.500A) Processing helix chain 'E' and resid 4157 through 4168 removed outlier: 4.085A pdb=" N PHE E4163 " --> pdb=" O ARG E4159 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N GLU E4168 " --> pdb=" O LEU E4164 " (cutoff:3.500A) Processing helix chain 'E' and resid 4169 through 4175 Processing helix chain 'E' and resid 4198 through 4207 removed outlier: 3.533A pdb=" N GLN E4204 " --> pdb=" O THR E4200 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N GLU E4206 " --> pdb=" O ARG E4202 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N MET E4207 " --> pdb=" O ALA E4203 " (cutoff:3.500A) Processing helix chain 'E' and resid 4208 through 4225 removed outlier: 4.031A pdb=" N SER E4213 " --> pdb=" O GLN E4209 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ASN E4223 " --> pdb=" O PHE E4219 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N GLY E4225 " --> pdb=" O VAL E4221 " (cutoff:3.500A) Processing helix chain 'E' and resid 4227 through 4252 removed outlier: 4.565A pdb=" N MET E4231 " --> pdb=" O GLU E4227 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N PHE E4243 " --> pdb=" O GLU E4239 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ALA E4249 " --> pdb=" O MET E4245 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N GLN E4250 " --> pdb=" O GLN E4246 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ILE E4251 " --> pdb=" O ILE E4247 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N SER E4252 " --> pdb=" O ALA E4248 " (cutoff:3.500A) Processing helix chain 'E' and resid 4542 through 4559 removed outlier: 3.700A pdb=" N TYR E4554 " --> pdb=" O LYS E4550 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N ASN E4558 " --> pdb=" O TYR E4554 " (cutoff:3.500A) removed outlier: 4.437A pdb=" N PHE E4559 " --> pdb=" O LEU E4555 " (cutoff:3.500A) Processing helix chain 'E' and resid 4560 through 4579 removed outlier: 3.810A pdb=" N PHE E4571 " --> pdb=" O LEU E4567 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N ALA E4572 " --> pdb=" O PHE E4568 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N LEU E4577 " --> pdb=" O ILE E4573 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LEU E4578 " --> pdb=" O ASN E4574 " (cutoff:3.500A) removed outlier: 5.006A pdb=" N PHE E4579 " --> pdb=" O PHE E4575 " (cutoff:3.500A) Processing helix chain 'E' and resid 4640 through 4683 removed outlier: 4.871A pdb=" N TRP E4644 " --> pdb=" O GLU E4640 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N LEU E4648 " --> pdb=" O TRP E4644 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N LEU E4649 " --> pdb=" O CYS E4645 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N ILE E4659 " --> pdb=" O PHE E4655 " (cutoff:3.500A) removed outlier: 4.341A pdb=" N VAL E4666 " --> pdb=" O ASN E4662 " (cutoff:3.500A) Proline residue: E4667 - end of helix removed outlier: 5.311A pdb=" N ILE E4670 " --> pdb=" O VAL E4666 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ARG E4673 " --> pdb=" O VAL E4669 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ALA E4678 " --> pdb=" O GLU E4674 " (cutoff:3.500A) Processing helix chain 'E' and resid 4696 through 4707 removed outlier: 3.671A pdb=" N GLN E4700 " --> pdb=" O ASP E4696 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N ASP E4702 " --> pdb=" O LYS E4698 " (cutoff:3.500A) removed outlier: 4.563A pdb=" N ARG E4703 " --> pdb=" O GLY E4699 " (cutoff:3.500A) removed outlier: 5.028A pdb=" N LEU E4704 " --> pdb=" O GLN E4700 " (cutoff:3.500A) removed outlier: 4.658A pdb=" N VAL E4705 " --> pdb=" O TRP E4701 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N LEU E4706 " --> pdb=" O ASP E4702 " (cutoff:3.500A) removed outlier: 4.929A pdb=" N ASN E4707 " --> pdb=" O ARG E4703 " (cutoff:3.500A) Processing helix chain 'E' and resid 4719 through 4728 removed outlier: 3.665A pdb=" N LYS E4723 " --> pdb=" O PHE E4719 " (cutoff:3.500A) Processing helix chain 'E' and resid 4733 through 4742 removed outlier: 5.023A pdb=" N GLY E4742 " --> pdb=" O ALA E4738 " (cutoff:3.500A) Processing helix chain 'E' and resid 4745 through 4755 removed outlier: 5.956A pdb=" N THR E4751 " --> pdb=" O SER E4747 " (cutoff:3.500A) removed outlier: 4.334A pdb=" N ASN E4754 " --> pdb=" O ILE E4750 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N GLU E4755 " --> pdb=" O THR E4751 " (cutoff:3.500A) Processing helix chain 'E' and resid 4772 through 4787 removed outlier: 5.465A pdb=" N ASN E4787 " --> pdb=" O ILE E4783 " (cutoff:3.500A) Processing helix chain 'E' and resid 4788 through 4805 removed outlier: 3.736A pdb=" N TYR E4795 " --> pdb=" O TYR E4791 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N MET E4796 " --> pdb=" O LEU E4792 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N MET E4798 " --> pdb=" O TRP E4794 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N SER E4799 " --> pdb=" O TYR E4795 " (cutoff:3.500A) removed outlier: 4.422A pdb=" N TYR E4804 " --> pdb=" O LEU E4800 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N ASN E4805 " --> pdb=" O LEU E4801 " (cutoff:3.500A) Processing helix chain 'E' and resid 4807 through 4821 removed outlier: 4.326A pdb=" N ALA E4811 " --> pdb=" O PHE E4807 " (cutoff:3.500A) removed outlier: 4.887A pdb=" N HIS E4812 " --> pdb=" O PHE E4808 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N LEU E4813 " --> pdb=" O PHE E4809 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N LEU E4814 " --> pdb=" O ALA E4810 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ASP E4815 " --> pdb=" O ALA E4811 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N ILE E4816 " --> pdb=" O HIS E4812 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N ALA E4817 " --> pdb=" O LEU E4813 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL E4820 " --> pdb=" O ILE E4816 " (cutoff:3.500A) removed outlier: 5.902A pdb=" N LYS E4821 " --> pdb=" O ALA E4817 " (cutoff:3.500A) Processing helix chain 'E' and resid 4822 through 4832 removed outlier: 3.753A pdb=" N SER E4829 " --> pdb=" O THR E4825 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N VAL E4830 " --> pdb=" O ILE E4826 " (cutoff:3.500A) Processing helix chain 'E' and resid 4833 through 4858 removed outlier: 4.135A pdb=" N VAL E4838 " --> pdb=" O GLY E4834 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N MET E4839 " --> pdb=" O LYS E4835 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N GLY E4842 " --> pdb=" O VAL E4838 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N VAL E4853 " --> pdb=" O TYR E4849 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N VAL E4854 " --> pdb=" O LEU E4850 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N ALA E4855 " --> pdb=" O TYR E4851 " (cutoff:3.500A) Processing helix chain 'E' and resid 4878 through 4893 removed outlier: 3.827A pdb=" N MET E4887 " --> pdb=" O TYR E4883 " (cutoff:3.500A) removed outlier: 5.069A pdb=" N VAL E4891 " --> pdb=" O MET E4887 " (cutoff:3.500A) removed outlier: 5.072A pdb=" N ARG E4892 " --> pdb=" O TYR E4888 " (cutoff:3.500A) Processing helix chain 'E' and resid 4897 through 4902 removed outlier: 4.311A pdb=" N ILE E4901 " --> pdb=" O ILE E4897 " (cutoff:3.500A) removed outlier: 7.401A pdb=" N GLU E4902 " --> pdb=" O GLY E4898 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 4897 through 4902' Processing helix chain 'E' and resid 4909 through 4924 removed outlier: 3.536A pdb=" N VAL E4915 " --> pdb=" O LEU E4911 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N VAL E4924 " --> pdb=" O PHE E4920 " (cutoff:3.500A) Processing helix chain 'E' and resid 4928 through 4953 removed outlier: 4.080A pdb=" N ILE E4936 " --> pdb=" O ILE E4932 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ILE E4937 " --> pdb=" O GLN E4933 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ALA E4939 " --> pdb=" O LEU E4935 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N GLN E4947 " --> pdb=" O LEU E4943 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N VAL E4950 " --> pdb=" O GLN E4946 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LYS E4951 " --> pdb=" O GLN E4947 " (cutoff:3.500A) Processing helix chain 'E' and resid 4964 through 4972 removed outlier: 4.188A pdb=" N PHE E4968 " --> pdb=" O GLY E4964 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N THR E4970 " --> pdb=" O ASP E4966 " (cutoff:3.500A) removed outlier: 4.773A 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: 3.657A pdb=" N HIS E4978 " --> pdb=" O GLY E4974 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N LEU E4980 " --> pdb=" O GLU E4976 " (cutoff:3.500A) Processing helix chain 'E' and resid 4984 through 4999 removed outlier: 6.794A pdb=" N TYR E4988 " --> pdb=" O ASN E4984 " (cutoff:3.500A) removed outlier: 5.479A pdb=" N MET E4989 " --> pdb=" O LEU E4985 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N ASN E4997 " --> pdb=" O MET E4993 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N LYS E4998 " --> pdb=" O TYR E4994 " (cutoff:3.500A) removed outlier: 6.162A pdb=" N ASP E4999 " --> pdb=" O LEU E4995 " (cutoff:3.500A) Processing helix chain 'E' and resid 5004 through 5017 Processing helix chain 'E' and resid 5027 through 5033 removed outlier: 5.550A pdb=" N GLN E5031 " --> pdb=" O CYS E5027 " (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 helix chain 'I' and resid 61 through 66 removed outlier: 4.367A pdb=" N CYS I 65 " --> pdb=" O ASP I 61 " (cutoff:3.500A) removed outlier: 4.358A 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: 3.605A pdb=" N ALA I 83 " --> pdb=" O GLN I 79 " (cutoff:3.500A) removed outlier: 4.561A pdb=" N ASN I 84 " --> pdb=" O GLU I 80 " (cutoff:3.500A) Processing helix chain 'I' and resid 249 through 256 removed outlier: 4.326A pdb=" N CYS I 253 " --> pdb=" O GLY I 249 " (cutoff:3.500A) removed outlier: 6.204A pdb=" N THR I 254 " --> pdb=" O GLY I 250 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N HIS I 255 " --> pdb=" O ALA I 251 " (cutoff:3.500A) removed outlier: 5.225A 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: 6.281A pdb=" N THR I 312 " --> pdb=" O HIS I 308 " (cutoff:3.500A) removed outlier: 4.230A 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: 3.722A pdb=" N VAL I 371 " --> pdb=" O LEU I 367 " (cutoff:3.500A) Processing helix chain 'I' and resid 395 through 422 removed outlier: 3.894A pdb=" N GLN I 399 " --> pdb=" O GLN I 395 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ARG I 402 " --> pdb=" O SER I 398 " (cutoff:3.500A) removed outlier: 4.527A pdb=" N GLN I 413 " --> pdb=" O GLY I 409 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N LYS I 416 " --> pdb=" O ASN I 412 " (cutoff:3.500A) removed outlier: 5.031A pdb=" N GLY I 417 " --> pdb=" O GLN I 413 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N LEU I 418 " --> pdb=" O PHE I 414 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N ASP I 419 " --> pdb=" O ILE I 415 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N SER I 420 " --> pdb=" O LYS I 416 " (cutoff:3.500A) removed outlier: 4.172A pdb=" N PHE I 421 " --> pdb=" O GLY I 417 " (cutoff:3.500A) Processing helix chain 'I' and resid 437 through 453 removed outlier: 4.915A pdb=" N VAL I 441 " --> pdb=" O PRO I 437 " (cutoff:3.500A) Processing helix chain 'I' and resid 460 through 482 removed outlier: 3.549A pdb=" N SER I 466 " --> pdb=" O GLU I 462 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ARG I 469 " --> pdb=" O GLN I 465 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ARG I 474 " --> pdb=" O SER I 470 " (cutoff:3.500A) removed outlier: 4.475A pdb=" N PHE I 478 " --> pdb=" O ARG I 474 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N GLN I 479 " --> pdb=" O GLN I 475 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N GLU I 480 " --> pdb=" O SER I 476 " (cutoff:3.500A) removed outlier: 4.897A pdb=" N GLU I 481 " --> pdb=" O LEU I 477 " (cutoff:3.500A) removed outlier: 5.002A pdb=" N GLY I 482 " --> pdb=" O PHE I 478 " (cutoff:3.500A) Processing helix chain 'I' and resid 483 through 496 removed outlier: 4.376A pdb=" N VAL I 487 " --> pdb=" O MET I 483 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N VAL I 496 " --> pdb=" O ASP I 492 " (cutoff:3.500A) Processing helix chain 'I' and resid 499 through 506 removed outlier: 6.254A pdb=" N PHE I 503 " --> pdb=" O THR I 499 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N ALA I 504 " --> pdb=" O ALA I 500 " (cutoff:3.500A) removed outlier: 4.299A pdb=" N GLU I 505 " --> pdb=" O ALA I 501 " (cutoff:3.500A) removed outlier: 4.680A pdb=" N TYR I 506 " --> pdb=" O HIS I 502 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 499 through 506' Processing helix chain 'I' and resid 508 through 531 removed outlier: 4.044A pdb=" N ALA I 512 " --> pdb=" O GLY I 508 " (cutoff:3.500A) removed outlier: 6.294A pdb=" N GLU I 513 " --> pdb=" O GLU I 509 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N SER I 514 " --> pdb=" O GLU I 510 " (cutoff:3.500A) removed outlier: 4.633A pdb=" N LYS I 516 " --> pdb=" O ALA I 512 " (cutoff:3.500A) removed outlier: 5.572A pdb=" N GLU I 517 " --> pdb=" O GLU I 513 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ILE I 518 " --> pdb=" O SER I 514 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N TYR I 523 " --> pdb=" O VAL I 519 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N ILE I 530 " --> pdb=" O LEU I 526 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N ARG I 531 " --> pdb=" O ALA I 527 " (cutoff:3.500A) Processing helix chain 'I' and resid 533 through 541 removed outlier: 4.286A pdb=" N CYS I 537 " --> pdb=" O ASN I 533 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N LEU I 539 " --> pdb=" O ALA I 535 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N PHE I 540 " --> pdb=" O ASN I 536 " (cutoff:3.500A) removed outlier: 4.661A pdb=" N SER I 541 " --> pdb=" O CYS I 537 " (cutoff:3.500A) Processing helix chain 'I' and resid 543 through 551 removed outlier: 3.569A pdb=" N VAL I 547 " --> pdb=" O ASN I 543 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N VAL I 548 " --> pdb=" O LEU I 544 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N SER I 549 " --> pdb=" O ASP I 545 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LYS I 550 " --> pdb=" O TRP I 546 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N LEU I 551 " --> pdb=" O VAL I 547 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 543 through 551' Processing helix chain 'I' and resid 558 through 571 removed outlier: 4.512A pdb=" N GLU I 562 " --> pdb=" O SER I 558 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N LEU I 564 " --> pdb=" O ILE I 560 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N TYR I 565 " --> pdb=" O LEU I 561 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N VAL I 567 " --> pdb=" O VAL I 563 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N ILE I 569 " --> pdb=" O TYR I 565 " (cutoff:3.500A) removed outlier: 4.510A pdb=" N GLU I 570 " --> pdb=" O CYS I 566 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N SER I 571 " --> pdb=" O VAL I 567 " (cutoff:3.500A) Processing helix chain 'I' and resid 572 through 578 removed outlier: 3.662A pdb=" N ILE I 577 " --> pdb=" O GLU I 573 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N ILE I 578 " --> pdb=" O VAL I 574 " (cutoff:3.500A) Processing helix chain 'I' and resid 579 through 594 removed outlier: 6.860A pdb=" N ILE I 583 " --> pdb=" O GLN I 579 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N SER I 585 " --> pdb=" O ASN I 581 " (cutoff:3.500A) Processing helix chain 'I' and resid 596 through 609 removed outlier: 4.217A pdb=" N LEU I 600 " --> pdb=" O ASN I 596 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N LEU I 603 " --> pdb=" O VAL I 599 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N CYS I 607 " --> pdb=" O LEU I 603 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N VAL I 608 " --> pdb=" O CYS I 604 " (cutoff:3.500A) removed outlier: 4.932A pdb=" N CYS I 609 " --> pdb=" O SER I 605 " (cutoff:3.500A) Processing helix chain 'I' and resid 614 through 625 removed outlier: 4.061A pdb=" N GLN I 618 " --> pdb=" O VAL I 614 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N THR I 622 " --> pdb=" O GLN I 618 " (cutoff:3.500A) Processing helix chain 'I' and resid 865 through 890 removed outlier: 3.678A pdb=" N ILE I 870 " --> pdb=" O HIS I 866 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N GLU I 872 " --> pdb=" O GLU I 868 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N LYS I 873 " --> pdb=" O ARG I 869 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N HIS I 879 " --> pdb=" O ALA I 875 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ARG I 886 " --> pdb=" O TRP I 882 " (cutoff:3.500A) Processing helix chain 'I' and resid 914 through 936 removed outlier: 3.517A pdb=" N LEU I 922 " --> pdb=" O ARG I 918 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N GLN I 923 " --> pdb=" O ASN I 919 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ALA I 934 " --> pdb=" O LYS I 930 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N LEU I 935 " --> pdb=" O THR I 931 " (cutoff:3.500A) removed outlier: 4.743A pdb=" N GLY I 936 " --> pdb=" O LEU I 932 " (cutoff:3.500A) Processing helix chain 'I' and resid 944 through 950 removed outlier: 5.156A pdb=" N ASP I 948 " --> pdb=" O GLU I 944 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N LEU I 950 " --> pdb=" O ALA I 946 " (cutoff:3.500A) Processing helix chain 'I' and resid 956 through 961 removed outlier: 3.635A pdb=" N MET I 960 " --> pdb=" O PRO I 956 " (cutoff:3.500A) removed outlier: 4.986A 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: 3.504A pdb=" N LEU I 984 " --> pdb=" O ALA I 980 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N ASP I 986 " --> pdb=" O THR I 982 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ASN I 991 " --> pdb=" O ARG I 987 " (cutoff:3.500A) Processing helix chain 'I' and resid 1028 through 1050 removed outlier: 3.557A pdb=" N LYS I1032 " --> pdb=" O ASP I1028 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N GLN I1041 " --> pdb=" O ASP I1037 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N ALA I1042 " --> pdb=" O SER I1038 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N VAL I1043 " --> pdb=" O LEU I1039 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N ARG I1044 " --> pdb=" O CYS I1040 " (cutoff:3.500A) removed outlier: 4.344A pdb=" N THR I1045 " --> pdb=" O GLN I1041 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N LEU I1046 " --> pdb=" O ALA I1042 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N TYR I1049 " --> pdb=" O THR I1045 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLY I1050 " --> pdb=" O LEU I1046 " (cutoff:3.500A) Processing helix chain 'I' and resid 1574 through 1580 removed outlier: 4.459A pdb=" N ALA I1578 " --> pdb=" O PRO I1574 " (cutoff:3.500A) removed outlier: 4.476A pdb=" N MET I1579 " --> pdb=" O LEU I1575 " (cutoff:3.500A) removed outlier: 3.988A 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 1581 through 1587 removed outlier: 5.673A pdb=" N LYS I1585 " --> pdb=" O LEU I1581 " (cutoff:3.500A) removed outlier: 5.153A pdb=" N ASN I1586 " --> pdb=" O SER I1582 " (cutoff:3.500A) Proline residue: I1587 - end of helix No H-bonds generated for 'chain 'I' and resid 1581 through 1587' Processing helix chain 'I' and resid 1652 through 1657 Processing helix chain 'I' and resid 1658 through 1675 removed outlier: 3.912A pdb=" N TYR I1670 " --> pdb=" O THR I1666 " (cutoff:3.500A) removed outlier: 4.468A pdb=" N ARG I1671 " --> pdb=" O LEU I1667 " (cutoff:3.500A) Processing helix chain 'I' and resid 1678 through 1690 removed outlier: 3.830A pdb=" N ALA I1684 " --> pdb=" O ARG I1680 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N CYS I1686 " --> pdb=" O ALA I1682 " (cutoff:3.500A) removed outlier: 4.667A pdb=" N SER I1687 " --> pdb=" O HIS I1683 " (cutoff:3.500A) removed outlier: 4.439A pdb=" N HIS I1688 " --> pdb=" O ALA I1684 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N VAL I1689 " --> pdb=" O LEU I1685 " (cutoff:3.500A) Processing helix chain 'I' and resid 1691 through 1701 removed outlier: 4.052A pdb=" N LEU I1695 " --> pdb=" O GLN I1691 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N LEU I1698 " --> pdb=" O LEU I1694 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N GLU I1699 " --> pdb=" O LEU I1695 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N ALA I1701 " --> pdb=" O ALA I1697 " (cutoff:3.500A) Processing helix chain 'I' and resid 1707 through 1724 removed outlier: 4.013A pdb=" N TYR I1711 " --> pdb=" O LEU I1707 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N TYR I1712 " --> pdb=" O ARG I1708 " (cutoff:3.500A) removed outlier: 4.851A pdb=" N ASP I1713 " --> pdb=" O ALA I1709 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N LEU I1714 " --> pdb=" O GLY I1710 " (cutoff:3.500A) removed outlier: 4.613A pdb=" N ILE I1716 " --> pdb=" O TYR I1712 " (cutoff:3.500A) removed outlier: 4.923A pdb=" N GLU I1721 " --> pdb=" O SER I1717 " (cutoff:3.500A) removed outlier: 6.269A pdb=" N SER I1722 " --> pdb=" O ILE I1718 " (cutoff:3.500A) removed outlier: 5.192A pdb=" N ALA I1723 " --> pdb=" O HIS I1719 " (cutoff:3.500A) Processing helix chain 'I' and resid 1725 through 1732 removed outlier: 3.967A pdb=" N MET I1730 " --> pdb=" O SER I1726 " (cutoff:3.500A) removed outlier: 4.404A pdb=" N SER I1732 " --> pdb=" O ARG I1728 " (cutoff:3.500A) Processing helix chain 'I' and resid 1739 through 1745 removed outlier: 3.937A pdb=" N ILE I1745 " --> pdb=" O GLU I1741 " (cutoff:3.500A) Processing helix chain 'I' and resid 1754 through 1759 removed outlier: 3.899A pdb=" N ARG I1759 " --> pdb=" O GLY I1755 " (cutoff:3.500A) Processing helix chain 'I' and resid 1803 through 1825 removed outlier: 3.711A pdb=" N MET I1814 " --> pdb=" O LYS I1810 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N LEU I1815 " --> pdb=" O ALA I1811 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N GLY I1816 " --> pdb=" O LEU I1812 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N GLN I1824 " --> pdb=" O ARG I1820 " (cutoff:3.500A) removed outlier: 4.382A 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: 4.520A pdb=" N LYS I1843 " --> pdb=" O VAL I1839 " (cutoff:3.500A) Processing helix chain 'I' and resid 1855 through 1866 removed outlier: 3.627A pdb=" N LYS I1864 " --> pdb=" O LYS I1860 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N MET I1865 " --> pdb=" O GLN I1861 " (cutoff:3.500A) removed outlier: 4.884A pdb=" N ILE I1866 " --> pdb=" O ILE I1862 " (cutoff:3.500A) Processing helix chain 'I' and resid 1933 through 1983 removed outlier: 3.993A pdb=" N LEU I1937 " --> pdb=" O GLU I1933 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N GLN I1938 " --> pdb=" O SER I1934 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N TYR I1945 " --> pdb=" O ASN I1941 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N PHE I1946 " --> pdb=" O LEU I1942 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N GLU I1963 " --> pdb=" O ALA I1959 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N ARG I1964 " --> pdb=" O ALA I1960 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N LYS I1968 " --> pdb=" O ARG I1964 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ASN I1972 " --> pdb=" O LYS I1968 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N LEU I1980 " --> pdb=" O ARG I1976 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N ALA I1983 " --> pdb=" O LEU I1979 " (cutoff:3.500A) Processing helix chain 'I' and resid 1987 through 2000 removed outlier: 3.618A pdb=" N THR I1991 " --> pdb=" O SER I1987 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N ALA I1992 " --> pdb=" O ALA I1988 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ARG I1993 " --> pdb=" O ALA I1989 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ARG I1994 " --> pdb=" O GLU I1990 " (cutoff:3.500A) removed outlier: 4.636A pdb=" N THR I1995 " --> pdb=" O THR I1991 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N ARG I1996 " --> pdb=" O ALA I1992 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N GLU I1997 " --> pdb=" O ARG I1993 " (cutoff:3.500A) removed outlier: 4.295A pdb=" N PHE I1998 " --> pdb=" O ARG I1994 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N SER I2000 " --> pdb=" O ARG I1996 " (cutoff:3.500A) Processing helix chain 'I' and resid 2001 through 2015 removed outlier: 3.678A pdb=" N ILE I2006 " --> pdb=" O PRO I2002 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N ASN I2007 " --> pdb=" O GLN I2003 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N HIS I2011 " --> pdb=" O ASN I2007 " (cutoff:3.500A) removed outlier: 4.571A pdb=" N PHE I2012 " --> pdb=" O MET I2008 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N LYS I2013 " --> pdb=" O LEU I2009 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ASP I2014 " --> pdb=" O LEU I2010 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU I2015 " --> pdb=" O HIS I2011 " (cutoff:3.500A) Processing helix chain 'I' and resid 2024 through 2043 removed outlier: 4.057A pdb=" N ARG I2028 " --> pdb=" O PRO I2024 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N GLN I2029 " --> pdb=" O GLU I2025 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ASP I2030 " --> pdb=" O ASP I2026 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N LEU I2031 " --> pdb=" O ILE I2027 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N GLN I2032 " --> pdb=" O ARG I2028 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N LEU I2039 " --> pdb=" O HIS I2035 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N GLY I2043 " --> pdb=" O LEU I2039 " (cutoff:3.500A) Processing helix chain 'I' and resid 2093 through 2109 removed outlier: 4.009A pdb=" N VAL I2103 " --> pdb=" O SER I2099 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ALA I2106 " --> pdb=" O VAL I2102 " (cutoff:3.500A) removed outlier: 4.208A pdb=" N ASP I2109 " --> pdb=" O TRP I2105 " (cutoff:3.500A) Processing helix chain 'I' and resid 2113 through 2130 removed outlier: 3.967A pdb=" N VAL I2117 " --> pdb=" O SER I2113 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ARG I2126 " --> pdb=" O SER I2122 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N GLN I2127 " --> pdb=" O LEU I2123 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N TYR I2128 " --> pdb=" O LEU I2124 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N GLY I2130 " --> pdb=" O ARG I2126 " (cutoff:3.500A) Processing helix chain 'I' and resid 2131 through 2142 removed outlier: 3.655A pdb=" N ALA I2137 " --> pdb=" O GLU I2133 " (cutoff:3.500A) Proline residue: I2139 - end of helix removed outlier: 5.719A pdb=" N TYR I2142 " --> pdb=" O LEU I2138 " (cutoff:3.500A) Processing helix chain 'I' and resid 2148 through 2169 removed outlier: 3.518A pdb=" N THR I2152 " --> pdb=" O SER I2148 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N GLY I2160 " --> pdb=" O LEU I2156 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N GLN I2161 " --> pdb=" O GLU I2157 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N LEU I2166 " --> pdb=" O ILE I2162 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N ILE I2167 " --> pdb=" O ARG I2163 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N VAL I2168 " --> pdb=" O SER I2164 " (cutoff:3.500A) removed outlier: 5.533A pdb=" N GLN I2169 " --> pdb=" O LEU I2165 " (cutoff:3.500A) Processing helix chain 'I' and resid 2171 through 2189 removed outlier: 3.743A pdb=" N ASN I2176 " --> pdb=" O PRO I2172 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N LEU I2177 " --> pdb=" O GLN I2173 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ASN I2187 " --> pdb=" O GLY I2183 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N ASN I2188 " --> pdb=" O ASN I2184 " (cutoff:3.500A) removed outlier: 5.666A pdb=" N LYS I2189 " --> pdb=" O ILE I2185 " (cutoff:3.500A) Processing helix chain 'I' and resid 2190 through 2195 Proline residue: I2195 - end of helix Processing helix chain 'I' and resid 2196 through 2202 removed outlier: 3.728A pdb=" N GLY I2202 " --> pdb=" O MET I2198 " (cutoff:3.500A) Processing helix chain 'I' and resid 2203 through 2216 removed outlier: 3.545A pdb=" N VAL I2210 " --> pdb=" O THR I2206 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ASN I2213 " --> pdb=" O GLU I2209 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N VAL I2214 " --> pdb=" O VAL I2210 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LEU I2215 " --> pdb=" O MET I2211 " (cutoff:3.500A) Processing helix chain 'I' and resid 2225 through 2243 removed outlier: 3.710A pdb=" N VAL I2229 " --> pdb=" O PHE I2225 " (cutoff:3.500A) removed outlier: 6.143A pdb=" N THR I2230 " --> pdb=" O PRO I2226 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N SER I2231 " --> pdb=" O LYS I2227 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N TYR I2238 " --> pdb=" O ARG I2234 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N PHE I2239 " --> pdb=" O PHE I2235 " (cutoff:3.500A) removed outlier: 5.243A pdb=" N SER I2243 " --> pdb=" O PHE I2239 " (cutoff:3.500A) Processing helix chain 'I' and resid 2244 through 2255 removed outlier: 5.180A pdb=" N ARG I2248 " --> pdb=" O ARG I2244 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N SER I2249 " --> pdb=" O GLN I2245 " (cutoff:3.500A) removed outlier: 4.221A pdb=" N HIS I2253 " --> pdb=" O SER I2249 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N LEU I2254 " --> pdb=" O MET I2250 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N SER I2255 " --> pdb=" O PHE I2251 " (cutoff:3.500A) Processing helix chain 'I' and resid 2256 through 2265 removed outlier: 4.038A pdb=" N ASN I2260 " --> pdb=" O TYR I2256 " (cutoff:3.500A) removed outlier: 4.713A pdb=" N ILE I2263 " --> pdb=" O GLU I2259 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N GLY I2264 " --> pdb=" O ASN I2260 " (cutoff:3.500A) removed outlier: 4.703A pdb=" N LEU I2265 " --> pdb=" O SER I2261 " (cutoff:3.500A) Processing helix chain 'I' and resid 2271 through 2282 removed outlier: 3.501A pdb=" N ALA I2276 " --> pdb=" O PRO I2272 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N VAL I2280 " --> pdb=" O ALA I2276 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N ILE I2281 " --> pdb=" O ALA I2277 " (cutoff:3.500A) removed outlier: 5.040A pdb=" N ASP I2282 " --> pdb=" O ALA I2278 " (cutoff:3.500A) Processing helix chain 'I' and resid 2283 through 2290 removed outlier: 5.855A pdb=" N ALA I2287 " --> pdb=" O ASN I2283 " (cutoff:3.500A) removed outlier: 4.683A pdb=" N LEU I2288 " --> pdb=" O ASN I2284 " (cutoff:3.500A) removed outlier: 4.582A pdb=" N ALA I2289 " --> pdb=" O GLU I2285 " (cutoff:3.500A) Processing helix chain 'I' and resid 2291 through 2309 removed outlier: 5.763A pdb=" N LEU I2295 " --> pdb=" O GLN I2291 " (cutoff:3.500A) removed outlier: 4.881A pdb=" N GLU I2296 " --> pdb=" O GLU I2292 " (cutoff:3.500A) removed outlier: 4.684A pdb=" N LYS I2297 " --> pdb=" O GLN I2293 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N VAL I2299 " --> pdb=" O LEU I2295 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N SER I2300 " --> pdb=" O GLU I2296 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N LEU I2307 " --> pdb=" O ALA I2303 " (cutoff:3.500A) removed outlier: 6.270A pdb=" N SER I2309 " --> pdb=" O CYS I2305 " (cutoff:3.500A) Processing helix chain 'I' and resid 2310 through 2317 removed outlier: 4.087A pdb=" N ALA I2315 " --> pdb=" O PRO I2311 " (cutoff:3.500A) removed outlier: 4.792A pdb=" N LYS I2316 " --> pdb=" O MET I2312 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N GLY I2317 " --> pdb=" O LEU I2313 " (cutoff:3.500A) Processing helix chain 'I' and resid 2324 through 2340 removed outlier: 4.235A pdb=" N GLU I2329 " --> pdb=" O PRO I2325 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N LEU I2332 " --> pdb=" O GLY I2328 " (cutoff:3.500A) removed outlier: 5.023A pdb=" N ASP I2333 " --> pdb=" O GLU I2329 " (cutoff:3.500A) removed outlier: 5.384A pdb=" N PHE I2334 " --> pdb=" O ARG I2330 " (cutoff:3.500A) removed outlier: 6.386A pdb=" N LEU I2335 " --> pdb=" O TYR I2331 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N ARG I2336 " --> pdb=" O LEU I2332 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ALA I2338 " --> pdb=" O PHE I2334 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N VAL I2339 " --> pdb=" O LEU I2335 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N PHE I2340 " --> pdb=" O ARG I2336 " (cutoff:3.500A) Processing helix chain 'I' and resid 2346 through 2361 removed outlier: 3.530A pdb=" N ALA I2350 " --> pdb=" O VAL I2346 " (cutoff:3.500A) removed outlier: 4.732A pdb=" N VAL I2352 " --> pdb=" O GLU I2348 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N VAL I2353 " --> pdb=" O ASN I2349 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N LEU I2356 " --> pdb=" O VAL I2352 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N ARG I2359 " --> pdb=" O ARG I2355 " (cutoff:3.500A) removed outlier: 3.774A 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: 3.513A pdb=" N ARG I2385 " --> pdb=" O GLU I2381 " (cutoff:3.500A) Proline residue: I2390 - end of helix Processing helix chain 'I' and resid 2417 through 2437 removed outlier: 4.612A pdb=" N ALA I2421 " --> pdb=" O HIS I2417 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N MET I2423 " --> pdb=" O GLY I2419 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE I2425 " --> pdb=" O ALA I2421 " (cutoff:3.500A) Processing helix chain 'I' and resid 2440 through 2447 removed outlier: 4.514A pdb=" N ALA I2445 " --> pdb=" O HIS I2441 " (cutoff:3.500A) removed outlier: 4.276A pdb=" N GLY I2446 " --> pdb=" O LEU I2442 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N LYS I2447 " --> pdb=" O ILE I2443 " (cutoff:3.500A) Processing helix chain 'I' and resid 2448 through 2462 removed outlier: 4.052A pdb=" N ARG I2452 " --> pdb=" O GLY I2448 " (cutoff:3.500A) removed outlier: 4.164A pdb=" N ILE I2453 " --> pdb=" O GLU I2449 " (cutoff:3.500A) Proline residue: I2462 - end of helix Processing helix chain 'I' and resid 2463 through 2473 removed outlier: 6.370A pdb=" N VAL I2467 " --> pdb=" O LEU I2463 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N GLY I2468 " --> pdb=" O ASP I2464 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ILE I2469 " --> pdb=" O ASP I2465 " (cutoff:3.500A) Proline residue: I2473 - end of helix Processing helix chain 'I' and resid 2741 through 2746 removed outlier: 4.773A pdb=" N VAL I2745 " --> pdb=" O GLU I2741 " (cutoff:3.500A) removed outlier: 5.732A pdb=" N ILE I2746 " --> pdb=" O THR I2742 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 2741 through 2746' Processing helix chain 'I' and resid 2748 through 2774 removed outlier: 4.114A pdb=" N SER I2753 " --> pdb=" O GLU I2749 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N PHE I2754 " --> pdb=" O LYS I2750 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N PHE I2768 " --> pdb=" O GLU I2764 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ASP I2769 " --> pdb=" O LYS I2765 " (cutoff:3.500A) Processing helix chain 'I' and resid 2798 through 2810 removed outlier: 4.561A pdb=" N GLU I2803 " --> pdb=" O GLU I2799 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ILE I2804 " --> pdb=" O LYS I2800 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N TYR I2805 " --> pdb=" O ASP I2801 " (cutoff:3.500A) removed outlier: 4.000A 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: 3.558A pdb=" N ALA I2815 " --> pdb=" O GLU I2811 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ILE I2817 " --> pdb=" O LEU I2813 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ALA I2818 " --> pdb=" O LYS I2814 " (cutoff:3.500A) Processing helix chain 'I' and resid 2868 through 2898 removed outlier: 4.404A pdb=" N MET I2874 " --> pdb=" O GLU I2870 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N ALA I2875 " --> pdb=" O LEU I2871 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N TRP I2886 " --> pdb=" O TYR I2882 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LEU I2894 " --> pdb=" O LYS I2890 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N LYS I2897 " --> pdb=" O GLU I2893 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N GLY I2898 " --> pdb=" O LEU I2894 " (cutoff:3.500A) Processing helix chain 'I' and resid 2912 through 2934 removed outlier: 3.654A pdb=" N ALA I2917 " --> pdb=" O ALA I2913 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ARG I2918 " --> pdb=" O LYS I2914 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ASP I2919 " --> pdb=" O GLU I2915 " (cutoff:3.500A) removed outlier: 4.806A pdb=" N ARG I2920 " --> pdb=" O LYS I2916 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N GLU I2925 " --> pdb=" O GLU I2921 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N LEU I2926 " --> pdb=" O LYS I2922 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N LEU I2927 " --> pdb=" O ALA I2923 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N MET I2932 " --> pdb=" O LYS I2928 " (cutoff:3.500A) removed outlier: 4.849A pdb=" N ASN I2933 " --> pdb=" O PHE I2929 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N GLY I2934 " --> pdb=" O LEU I2930 " (cutoff:3.500A) Processing helix chain 'I' and resid 3645 through 3657 removed outlier: 3.579A pdb=" N GLU I3655 " --> pdb=" O ASN I3651 " (cutoff:3.500A) Processing helix chain 'I' and resid 3667 through 3683 removed outlier: 4.201A pdb=" N ASP I3671 " --> pdb=" O HIS I3667 " (cutoff:3.500A) removed outlier: 4.638A pdb=" N ARG I3672 " --> pdb=" O SER I3668 " (cutoff:3.500A) removed outlier: 4.455A pdb=" N MET I3673 " --> pdb=" O PHE I3669 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N ILE I3674 " --> pdb=" O GLU I3670 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N ASP I3675 " --> pdb=" O ASP I3671 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ASP I3676 " --> pdb=" O ARG I3672 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N LEU I3677 " --> pdb=" O MET I3673 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N SER I3678 " --> pdb=" O ILE I3674 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ALA I3680 " --> pdb=" O ASP I3676 " (cutoff:3.500A) removed outlier: 5.289A pdb=" N GLY I3681 " --> pdb=" O LEU I3677 " (cutoff:3.500A) removed outlier: 4.248A pdb=" N GLU I3682 " --> pdb=" O SER I3678 " (cutoff:3.500A) removed outlier: 4.439A pdb=" N GLN I3683 " --> pdb=" O LYS I3679 " (cutoff:3.500A) Processing helix chain 'I' and resid 3696 through 3712 removed outlier: 3.663A pdb=" N LEU I3710 " --> pdb=" O SER I3706 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N THR I3711 " --> pdb=" O ARG I3707 " (cutoff:3.500A) removed outlier: 5.848A pdb=" N GLU I3712 " --> pdb=" O THR I3708 " (cutoff:3.500A) Processing helix chain 'I' and resid 3719 through 3741 removed outlier: 3.629A pdb=" N MET I3723 " --> pdb=" O ASP I3719 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N ALA I3724 " --> pdb=" O TYR I3720 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N TYR I3725 " --> pdb=" O LEU I3721 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N CYS I3733 " --> pdb=" O MET I3729 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N GLU I3736 " --> pdb=" O SER I3732 " (cutoff:3.500A) removed outlier: 5.554A pdb=" N GLY I3739 " --> pdb=" O LEU I3735 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N GLU I3740 " --> pdb=" O GLU I3736 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N ASN I3741 " --> pdb=" O GLU I3737 " (cutoff:3.500A) Processing helix chain 'I' and resid 3752 through 3776 removed outlier: 3.505A pdb=" N LYS I3760 " --> pdb=" O LYS I3756 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N GLN I3766 " --> pdb=" O ARG I3762 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N GLN I3767 " --> pdb=" O LEU I3763 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N SER I3768 " --> pdb=" O LEU I3764 " (cutoff:3.500A) removed outlier: 5.069A pdb=" N THR I3772 " --> pdb=" O SER I3768 " (cutoff:3.500A) removed outlier: 8.673A pdb=" N ARG I3773 " --> pdb=" O ARG I3769 " (cutoff:3.500A) removed outlier: 4.992A pdb=" N GLY I3774 " --> pdb=" O LEU I3770 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N ALA I3775 " --> pdb=" O HIS I3771 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ALA I3776 " --> pdb=" O THR I3772 " (cutoff:3.500A) Processing helix chain 'I' and resid 3777 through 3787 removed outlier: 4.030A pdb=" N GLN I3781 " --> pdb=" O GLU I3777 " (cutoff:3.500A) removed outlier: 4.130A pdb=" N ILE I3783 " --> pdb=" O VAL I3779 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N CYS I3786 " --> pdb=" O MET I3782 " (cutoff:3.500A) removed outlier: 5.275A pdb=" N LYS I3787 " --> pdb=" O ILE I3783 " (cutoff:3.500A) Processing helix chain 'I' and resid 3791 through 3806 removed outlier: 4.319A pdb=" N LYS I3799 " --> pdb=" O SER I3795 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N LEU I3800 " --> pdb=" O SER I3796 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N SER I3803 " --> pdb=" O LYS I3799 " (cutoff:3.500A) Processing helix chain 'I' and resid 3809 through 3824 Processing helix chain 'I' and resid 3826 through 3839 removed outlier: 6.945A pdb=" N GLN I3830 " --> pdb=" O VAL I3826 " (cutoff:3.500A) removed outlier: 3.987A pdb=" N SER I3831 " --> pdb=" O GLY I3827 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N CYS I3839 " --> pdb=" O LEU I3835 " (cutoff:3.500A) Processing helix chain 'I' and resid 3843 through 3857 removed outlier: 3.578A pdb=" N ARG I3849 " --> pdb=" O ASN I3845 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N GLN I3850 " --> pdb=" O ALA I3846 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N LYS I3852 " --> pdb=" O GLU I3848 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N GLY I3857 " --> pdb=" O ALA I3853 " (cutoff:3.500A) Processing helix chain 'I' and resid 3864 through 3869 removed outlier: 4.550A pdb=" N ARG I3868 " --> pdb=" O THR I3864 " (cutoff:3.500A) removed outlier: 5.745A 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: 3.817A pdb=" N PHE I3885 " --> pdb=" O THR I3881 " (cutoff:3.500A) 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: 5.699A pdb=" N GLN I3900 " --> pdb=" O ASN I3896 " (cutoff:3.500A) removed outlier: 4.376A pdb=" N ASN I3901 " --> pdb=" O ASN I3897 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG I3904 " --> pdb=" O GLN I3900 " (cutoff:3.500A) Processing helix chain 'I' and resid 3914 through 3939 removed outlier: 3.647A pdb=" N CYS I3918 " --> pdb=" O ASN I3914 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N SER I3929 " --> pdb=" O ARG I3925 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N TRP I3935 " --> pdb=" O SER I3931 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N TYR I3936 " --> pdb=" O ASP I3932 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N TYR I3937 " --> pdb=" O PHE I3933 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N GLY I3939 " --> pdb=" O TRP I3935 " (cutoff:3.500A) Processing helix chain 'I' and resid 3944 through 3970 removed outlier: 3.810A pdb=" N LYS I3953 " --> pdb=" O ARG I3949 " (cutoff:3.500A) removed outlier: 4.645A pdb=" N ALA I3954 " --> pdb=" O ASN I3950 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLN I3960 " --> pdb=" O SER I3956 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N TYR I3968 " --> pdb=" O SER I3964 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N ILE I3969 " --> pdb=" O LEU I3965 " (cutoff:3.500A) Processing helix chain 'I' and resid 3973 through 3984 removed outlier: 5.625A pdb=" N ARG I3984 " --> pdb=" O LEU I3980 " (cutoff:3.500A) Processing helix chain 'I' and resid 3985 through 4004 removed outlier: 3.805A pdb=" N VAL I3990 " --> pdb=" O TRP I3986 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N GLY I3991 " --> pdb=" O ASP I3987 " (cutoff:3.500A) removed outlier: 4.559A pdb=" N PHE I3992 " --> pdb=" O ALA I3988 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N LEU I3993 " --> pdb=" O VAL I3989 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N HIS I3998 " --> pdb=" O HIS I3994 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N MET I4000 " --> pdb=" O PHE I3996 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N MET I4001 " --> pdb=" O ALA I3997 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N ALA I4004 " --> pdb=" O MET I4000 " (cutoff:3.500A) Processing helix chain 'I' and resid 4009 through 4032 removed outlier: 3.575A pdb=" N ASP I4018 " --> pdb=" O LYS I4014 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N MET I4026 " --> pdb=" O ASP I4022 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N LEU I4027 " --> pdb=" O MET I4023 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N LEU I4031 " --> pdb=" O LEU I4027 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N GLU I4032 " --> pdb=" O LEU I4028 " (cutoff:3.500A) Processing helix chain 'I' and resid 4038 through 4052 removed outlier: 6.071A pdb=" N ARG I4042 " --> pdb=" O GLY I4038 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N GLN I4043 " --> pdb=" O MET I4039 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ASP I4046 " --> pdb=" O ARG I4042 " (cutoff:3.500A) Processing helix chain 'I' and resid 4053 through 4072 removed outlier: 3.878A pdb=" N PHE I4065 " --> pdb=" O PHE I4061 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ASP I4070 " --> pdb=" O LEU I4066 " (cutoff:3.500A) Processing helix chain 'I' and resid 4074 through 4082 removed outlier: 5.069A pdb=" N TYR I4080 " --> pdb=" O ALA I4076 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N VAL I4081 " --> pdb=" O PHE I4077 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N THR I4082 " --> pdb=" O GLN I4078 " (cutoff:3.500A) Processing helix chain 'I' and resid 4089 through 4101 removed outlier: 3.995A pdb=" N PHE I4093 " --> pdb=" O SER I4089 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N MET I4097 " --> pdb=" O PHE I4093 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N ASP I4098 " --> pdb=" O GLN I4094 " (cutoff:3.500A) removed outlier: 5.050A pdb=" N LYS I4101 " --> pdb=" O MET I4097 " (cutoff:3.500A) Processing helix chain 'I' and resid 4104 through 4116 removed outlier: 4.913A pdb=" N GLU I4116 " --> pdb=" O LEU I4112 " (cutoff:3.500A) Processing helix chain 'I' and resid 4124 through 4137 removed outlier: 3.714A pdb=" N ASN I4130 " --> pdb=" O GLU I4126 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N PHE I4132 " --> pdb=" O PHE I4128 " (cutoff:3.500A) removed outlier: 4.631A pdb=" N GLU I4134 " --> pdb=" O ASN I4130 " (cutoff:3.500A) Proline residue: I4135 - end of helix Processing helix chain 'I' and resid 4138 through 4154 removed outlier: 3.662A pdb=" N LEU I4146 " --> pdb=" O ASN I4142 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N GLU I4152 " --> pdb=" O THR I4148 " (cutoff:3.500A) Processing helix chain 'I' and resid 4157 through 4168 removed outlier: 4.086A pdb=" N PHE I4163 " --> pdb=" O ARG I4159 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N GLU I4168 " --> pdb=" O LEU I4164 " (cutoff:3.500A) Processing helix chain 'I' and resid 4169 through 4175 Processing helix chain 'I' and resid 4198 through 4207 removed outlier: 3.533A pdb=" N GLN I4204 " --> pdb=" O THR I4200 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N GLU I4206 " --> pdb=" O ARG I4202 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N MET I4207 " --> pdb=" O ALA I4203 " (cutoff:3.500A) Processing helix chain 'I' and resid 4208 through 4225 removed outlier: 4.031A pdb=" N SER I4213 " --> pdb=" O GLN I4209 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N ASN I4223 " --> pdb=" O PHE I4219 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N GLY I4225 " --> pdb=" O VAL I4221 " (cutoff:3.500A) Processing helix chain 'I' and resid 4227 through 4252 removed outlier: 4.565A pdb=" N MET I4231 " --> pdb=" O GLU I4227 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N PHE I4243 " --> pdb=" O GLU I4239 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ALA I4249 " --> pdb=" O MET I4245 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLN I4250 " --> pdb=" O GLN I4246 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ILE I4251 " --> pdb=" O ILE I4247 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N SER I4252 " --> pdb=" O ALA I4248 " (cutoff:3.500A) Processing helix chain 'I' and resid 4542 through 4559 removed outlier: 3.700A pdb=" N TYR I4554 " --> pdb=" O LYS I4550 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N ASN I4558 " --> pdb=" O TYR I4554 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N PHE I4559 " --> pdb=" O LEU I4555 " (cutoff:3.500A) Processing helix chain 'I' and resid 4560 through 4579 removed outlier: 3.810A pdb=" N PHE I4571 " --> pdb=" O LEU I4567 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N ALA I4572 " --> pdb=" O PHE I4568 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N LEU I4577 " --> pdb=" O ILE I4573 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N LEU I4578 " --> pdb=" O ASN I4574 " (cutoff:3.500A) removed outlier: 5.006A pdb=" N PHE I4579 " --> pdb=" O PHE I4575 " (cutoff:3.500A) Processing helix chain 'I' and resid 4640 through 4683 removed outlier: 4.870A pdb=" N TRP I4644 " --> pdb=" O GLU I4640 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N LEU I4648 " --> pdb=" O TRP I4644 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU I4649 " --> pdb=" O CYS I4645 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N ILE I4659 " --> pdb=" O PHE I4655 " (cutoff:3.500A) removed outlier: 4.341A pdb=" N VAL I4666 " --> pdb=" O ASN I4662 " (cutoff:3.500A) Proline residue: I4667 - end of helix removed outlier: 5.311A pdb=" N ILE I4670 " --> pdb=" O VAL I4666 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ARG I4673 " --> pdb=" O VAL I4669 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ALA I4678 " --> pdb=" O GLU I4674 " (cutoff:3.500A) Processing helix chain 'I' and resid 4696 through 4707 removed outlier: 3.671A pdb=" N GLN I4700 " --> pdb=" O ASP I4696 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N ASP I4702 " --> pdb=" O LYS I4698 " (cutoff:3.500A) removed outlier: 4.563A pdb=" N ARG I4703 " --> pdb=" O GLY I4699 " (cutoff:3.500A) removed outlier: 5.028A pdb=" N LEU I4704 " --> pdb=" O GLN I4700 " (cutoff:3.500A) removed outlier: 4.659A pdb=" N VAL I4705 " --> pdb=" O TRP I4701 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N LEU I4706 " --> pdb=" O ASP I4702 " (cutoff:3.500A) removed outlier: 4.930A pdb=" N ASN I4707 " --> pdb=" O ARG I4703 " (cutoff:3.500A) Processing helix chain 'I' and resid 4719 through 4728 removed outlier: 3.666A pdb=" N LYS I4723 " --> pdb=" O PHE I4719 " (cutoff:3.500A) Processing helix chain 'I' and resid 4733 through 4742 removed outlier: 5.023A pdb=" N GLY I4742 " --> pdb=" O ALA I4738 " (cutoff:3.500A) Processing helix chain 'I' and resid 4745 through 4755 removed outlier: 5.956A pdb=" N THR I4751 " --> pdb=" O SER I4747 " (cutoff:3.500A) removed outlier: 4.333A pdb=" N ASN I4754 " --> pdb=" O ILE I4750 " (cutoff:3.500A) removed outlier: 4.357A pdb=" N GLU I4755 " --> pdb=" O THR I4751 " (cutoff:3.500A) Processing helix chain 'I' and resid 4772 through 4787 removed outlier: 5.464A pdb=" N ASN I4787 " --> pdb=" O ILE I4783 " (cutoff:3.500A) Processing helix chain 'I' and resid 4788 through 4805 removed outlier: 3.736A pdb=" N TYR I4795 " --> pdb=" O TYR I4791 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N MET I4796 " --> pdb=" O LEU I4792 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N MET I4798 " --> pdb=" O TRP I4794 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N SER I4799 " --> pdb=" O TYR I4795 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N TYR I4804 " --> pdb=" O LEU I4800 " (cutoff:3.500A) removed outlier: 5.526A pdb=" N ASN I4805 " --> pdb=" O LEU I4801 " (cutoff:3.500A) Processing helix chain 'I' and resid 4807 through 4821 removed outlier: 4.326A pdb=" N ALA I4811 " --> pdb=" O PHE I4807 " (cutoff:3.500A) removed outlier: 4.887A pdb=" N HIS I4812 " --> pdb=" O PHE I4808 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N LEU I4813 " --> pdb=" O PHE I4809 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N LEU I4814 " --> pdb=" O ALA I4810 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ASP I4815 " --> pdb=" O ALA I4811 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N ILE I4816 " --> pdb=" O HIS I4812 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N ALA I4817 " --> pdb=" O LEU I4813 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VAL I4820 " --> pdb=" O ILE I4816 " (cutoff:3.500A) removed outlier: 5.901A pdb=" N LYS I4821 " --> pdb=" O ALA I4817 " (cutoff:3.500A) Processing helix chain 'I' and resid 4822 through 4832 removed outlier: 3.754A pdb=" N SER I4829 " --> pdb=" O THR I4825 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N VAL I4830 " --> pdb=" O ILE I4826 " (cutoff:3.500A) Processing helix chain 'I' and resid 4833 through 4858 removed outlier: 4.134A pdb=" N VAL I4838 " --> pdb=" O GLY I4834 " (cutoff:3.500A) removed outlier: 4.314A pdb=" N MET I4839 " --> pdb=" O LYS I4835 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N GLY I4842 " --> pdb=" O VAL I4838 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N VAL I4853 " --> pdb=" O TYR I4849 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N VAL I4854 " --> pdb=" O LEU I4850 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N ALA I4855 " --> pdb=" O TYR I4851 " (cutoff:3.500A) Processing helix chain 'I' and resid 4878 through 4893 removed outlier: 3.828A pdb=" N MET I4887 " --> pdb=" O TYR I4883 " (cutoff:3.500A) removed outlier: 5.068A pdb=" N VAL I4891 " --> pdb=" O MET I4887 " (cutoff:3.500A) removed outlier: 5.072A pdb=" N ARG I4892 " --> pdb=" O TYR I4888 " (cutoff:3.500A) Processing helix chain 'I' and resid 4897 through 4902 removed outlier: 4.311A pdb=" N ILE I4901 " --> pdb=" O ILE I4897 " (cutoff:3.500A) removed outlier: 7.400A pdb=" N GLU I4902 " --> pdb=" O GLY I4898 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 4897 through 4902' Processing helix chain 'I' and resid 4909 through 4924 removed outlier: 3.535A pdb=" N VAL I4915 " --> pdb=" O LEU I4911 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N VAL I4924 " --> pdb=" O PHE I4920 " (cutoff:3.500A) Processing helix chain 'I' and resid 4928 through 4953 removed outlier: 4.079A pdb=" N ILE I4936 " --> pdb=" O ILE I4932 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ILE I4937 " --> pdb=" O GLN I4933 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ALA I4939 " --> pdb=" O LEU I4935 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N GLN I4947 " --> pdb=" O LEU I4943 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N VAL I4950 " --> pdb=" O GLN I4946 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LYS I4951 " --> pdb=" O GLN I4947 " (cutoff:3.500A) Processing helix chain 'I' and resid 4964 through 4972 removed outlier: 4.187A pdb=" N PHE I4968 " --> pdb=" O GLY I4964 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N THR I4970 " --> pdb=" O ASP I4966 " (cutoff:3.500A) removed outlier: 4.774A 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: 3.657A pdb=" N HIS I4978 " --> pdb=" O GLY I4974 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N LEU I4980 " --> pdb=" O GLU I4976 " (cutoff:3.500A) Processing helix chain 'I' and resid 4984 through 4999 removed outlier: 6.794A pdb=" N TYR I4988 " --> pdb=" O ASN I4984 " (cutoff:3.500A) removed outlier: 5.480A pdb=" N MET I4989 " --> pdb=" O LEU I4985 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N ASN I4997 " --> pdb=" O MET I4993 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N LYS I4998 " --> pdb=" O TYR I4994 " (cutoff:3.500A) removed outlier: 6.161A pdb=" N ASP I4999 " --> pdb=" O LEU I4995 " (cutoff:3.500A) Processing helix chain 'I' and resid 5004 through 5017 Processing helix chain 'I' and resid 5027 through 5033 removed outlier: 5.550A pdb=" N GLN I5031 " --> pdb=" O CYS I5027 " (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 'G' and resid 61 through 66 removed outlier: 4.368A pdb=" N CYS G 65 " --> pdb=" O ASP G 61 " (cutoff:3.500A) removed outlier: 4.357A 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: 3.605A pdb=" N ALA G 83 " --> pdb=" O GLN G 79 " (cutoff:3.500A) removed outlier: 4.562A pdb=" N ASN G 84 " --> pdb=" O GLU G 80 " (cutoff:3.500A) Processing helix chain 'G' and resid 249 through 256 removed outlier: 4.326A pdb=" N CYS G 253 " --> pdb=" O GLY G 249 " (cutoff:3.500A) removed outlier: 6.204A pdb=" N THR G 254 " --> pdb=" O GLY G 250 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N HIS G 255 " --> pdb=" O ALA G 251 " (cutoff:3.500A) removed outlier: 5.224A 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: 6.280A pdb=" N THR G 312 " --> pdb=" O HIS G 308 " (cutoff:3.500A) removed outlier: 4.229A 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: 3.722A pdb=" N VAL G 371 " --> pdb=" O LEU G 367 " (cutoff:3.500A) Processing helix chain 'G' and resid 395 through 422 removed outlier: 3.893A pdb=" N GLN G 399 " --> pdb=" O GLN G 395 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ARG G 402 " --> pdb=" O SER G 398 " (cutoff:3.500A) removed outlier: 4.527A pdb=" N GLN G 413 " --> pdb=" O GLY G 409 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N LYS G 416 " --> pdb=" O ASN G 412 " (cutoff:3.500A) removed outlier: 5.031A pdb=" N GLY G 417 " --> pdb=" O GLN G 413 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N LEU G 418 " --> pdb=" O PHE G 414 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N ASP G 419 " --> pdb=" O ILE G 415 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N SER G 420 " --> pdb=" O LYS G 416 " (cutoff:3.500A) removed outlier: 4.172A pdb=" N PHE G 421 " --> pdb=" O GLY G 417 " (cutoff:3.500A) Processing helix chain 'G' and resid 437 through 453 removed outlier: 4.917A pdb=" N VAL G 441 " --> pdb=" O PRO G 437 " (cutoff:3.500A) Processing helix chain 'G' and resid 460 through 482 removed outlier: 3.549A pdb=" N SER G 466 " --> pdb=" O GLU G 462 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ARG G 469 " --> pdb=" O GLN G 465 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ARG G 474 " --> pdb=" O SER G 470 " (cutoff:3.500A) removed outlier: 4.475A pdb=" N PHE G 478 " --> pdb=" O ARG G 474 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N GLN G 479 " --> pdb=" O GLN G 475 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N GLU G 480 " --> pdb=" O SER G 476 " (cutoff:3.500A) removed outlier: 4.897A pdb=" N GLU G 481 " --> pdb=" O LEU G 477 " (cutoff:3.500A) removed outlier: 5.003A pdb=" N GLY G 482 " --> pdb=" O PHE G 478 " (cutoff:3.500A) Processing helix chain 'G' and resid 483 through 496 removed outlier: 4.377A pdb=" N VAL G 487 " --> pdb=" O MET G 483 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N VAL G 496 " --> pdb=" O ASP G 492 " (cutoff:3.500A) Processing helix chain 'G' and resid 499 through 506 removed outlier: 6.254A pdb=" N PHE G 503 " --> pdb=" O THR G 499 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N ALA G 504 " --> pdb=" O ALA G 500 " (cutoff:3.500A) removed outlier: 4.299A pdb=" N GLU G 505 " --> pdb=" O ALA G 501 " (cutoff:3.500A) removed outlier: 4.681A pdb=" N TYR G 506 " --> pdb=" O HIS G 502 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 499 through 506' Processing helix chain 'G' and resid 508 through 531 removed outlier: 4.045A pdb=" N ALA G 512 " --> pdb=" O GLY G 508 " (cutoff:3.500A) removed outlier: 6.294A pdb=" N GLU G 513 " --> pdb=" O GLU G 509 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N SER G 514 " --> pdb=" O GLU G 510 " (cutoff:3.500A) removed outlier: 4.634A pdb=" N LYS G 516 " --> pdb=" O ALA G 512 " (cutoff:3.500A) removed outlier: 5.572A pdb=" N GLU G 517 " --> pdb=" O GLU G 513 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ILE G 518 " --> pdb=" O SER G 514 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N TYR G 523 " --> pdb=" O VAL G 519 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N ILE G 530 " --> pdb=" O LEU G 526 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N ARG G 531 " --> pdb=" O ALA G 527 " (cutoff:3.500A) Processing helix chain 'G' and resid 533 through 541 removed outlier: 4.286A pdb=" N CYS G 537 " --> pdb=" O ASN G 533 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N LEU G 539 " --> pdb=" O ALA G 535 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N PHE G 540 " --> pdb=" O ASN G 536 " (cutoff:3.500A) removed outlier: 4.662A pdb=" N SER G 541 " --> pdb=" O CYS G 537 " (cutoff:3.500A) Processing helix chain 'G' and resid 543 through 551 removed outlier: 3.569A pdb=" N VAL G 547 " --> pdb=" O ASN G 543 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N VAL G 548 " --> pdb=" O LEU G 544 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N SER G 549 " --> pdb=" O ASP G 545 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LYS G 550 " --> pdb=" O TRP G 546 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N LEU G 551 " --> pdb=" O VAL G 547 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 543 through 551' Processing helix chain 'G' and resid 558 through 571 removed outlier: 4.512A pdb=" N GLU G 562 " --> pdb=" O SER G 558 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N LEU G 564 " --> pdb=" O ILE G 560 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N TYR G 565 " --> pdb=" O LEU G 561 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N VAL G 567 " --> pdb=" O VAL G 563 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N ILE G 569 " --> pdb=" O TYR G 565 " (cutoff:3.500A) removed outlier: 4.509A pdb=" N GLU G 570 " --> pdb=" O CYS G 566 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N SER G 571 " --> pdb=" O VAL G 567 " (cutoff:3.500A) Processing helix chain 'G' and resid 572 through 578 removed outlier: 3.662A pdb=" N ILE G 577 " --> pdb=" O GLU G 573 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N ILE G 578 " --> pdb=" O VAL G 574 " (cutoff:3.500A) Processing helix chain 'G' and resid 579 through 594 removed outlier: 6.860A pdb=" N ILE G 583 " --> pdb=" O GLN G 579 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N SER G 585 " --> pdb=" O ASN G 581 " (cutoff:3.500A) Processing helix chain 'G' and resid 596 through 609 removed outlier: 4.217A pdb=" N LEU G 600 " --> pdb=" O ASN G 596 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N LEU G 603 " --> pdb=" O VAL G 599 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N CYS G 607 " --> pdb=" O LEU G 603 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N VAL G 608 " --> pdb=" O CYS G 604 " (cutoff:3.500A) removed outlier: 4.931A pdb=" N CYS G 609 " --> pdb=" O SER G 605 " (cutoff:3.500A) Processing helix chain 'G' and resid 614 through 625 removed outlier: 4.061A pdb=" N GLN G 618 " --> pdb=" O VAL G 614 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N THR G 622 " --> pdb=" O GLN G 618 " (cutoff:3.500A) Processing helix chain 'G' and resid 865 through 890 removed outlier: 3.677A pdb=" N ILE G 870 " --> pdb=" O HIS G 866 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N GLU G 872 " --> pdb=" O GLU G 868 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N LYS G 873 " --> pdb=" O ARG G 869 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N HIS G 879 " --> pdb=" O ALA G 875 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ARG G 886 " --> pdb=" O TRP G 882 " (cutoff:3.500A) Processing helix chain 'G' and resid 914 through 936 removed outlier: 3.518A pdb=" N LEU G 922 " --> pdb=" O ARG G 918 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N GLN G 923 " --> pdb=" O ASN G 919 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ALA G 934 " --> pdb=" O LYS G 930 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N LEU G 935 " --> pdb=" O THR G 931 " (cutoff:3.500A) removed outlier: 4.743A pdb=" N GLY G 936 " --> pdb=" O LEU G 932 " (cutoff:3.500A) Processing helix chain 'G' and resid 944 through 950 removed outlier: 5.156A pdb=" N ASP G 948 " --> pdb=" O GLU G 944 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N LEU G 950 " --> pdb=" O ALA G 946 " (cutoff:3.500A) Processing helix chain 'G' and resid 956 through 961 removed outlier: 3.635A pdb=" N MET G 960 " --> pdb=" O PRO G 956 " (cutoff:3.500A) removed outlier: 4.984A 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: 3.503A pdb=" N LEU G 984 " --> pdb=" O ALA G 980 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N ASP G 986 " --> pdb=" O THR G 982 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ASN G 991 " --> pdb=" O ARG G 987 " (cutoff:3.500A) Processing helix chain 'G' and resid 1028 through 1050 removed outlier: 3.556A pdb=" N LYS G1032 " --> pdb=" O ASP G1028 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N GLN G1041 " --> pdb=" O ASP G1037 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N ALA G1042 " --> pdb=" O SER G1038 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N VAL G1043 " --> pdb=" O LEU G1039 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N ARG G1044 " --> pdb=" O CYS G1040 " (cutoff:3.500A) removed outlier: 4.344A pdb=" N THR G1045 " --> pdb=" O GLN G1041 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N LEU G1046 " --> pdb=" O ALA G1042 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N TYR G1049 " --> pdb=" O THR G1045 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLY G1050 " --> pdb=" O LEU G1046 " (cutoff:3.500A) Processing helix chain 'G' and resid 1574 through 1580 removed outlier: 4.460A pdb=" N ALA G1578 " --> pdb=" O PRO G1574 " (cutoff:3.500A) removed outlier: 4.475A pdb=" N MET G1579 " --> pdb=" O LEU G1575 " (cutoff:3.500A) removed outlier: 3.988A 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 1581 through 1587 removed outlier: 5.672A pdb=" N LYS G1585 " --> pdb=" O LEU G1581 " (cutoff:3.500A) removed outlier: 5.152A pdb=" N ASN G1586 " --> pdb=" O SER G1582 " (cutoff:3.500A) Proline residue: G1587 - end of helix No H-bonds generated for 'chain 'G' and resid 1581 through 1587' Processing helix chain 'G' and resid 1652 through 1657 Processing helix chain 'G' and resid 1658 through 1675 removed outlier: 3.913A pdb=" N TYR G1670 " --> pdb=" O THR G1666 " (cutoff:3.500A) removed outlier: 4.469A pdb=" N ARG G1671 " --> pdb=" O LEU G1667 " (cutoff:3.500A) Processing helix chain 'G' and resid 1678 through 1690 removed outlier: 3.831A pdb=" N ALA G1684 " --> pdb=" O ARG G1680 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N CYS G1686 " --> pdb=" O ALA G1682 " (cutoff:3.500A) removed outlier: 4.667A pdb=" N SER G1687 " --> pdb=" O HIS G1683 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N HIS G1688 " --> pdb=" O ALA G1684 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N VAL G1689 " --> pdb=" O LEU G1685 " (cutoff:3.500A) Processing helix chain 'G' and resid 1691 through 1701 removed outlier: 4.051A pdb=" N LEU G1695 " --> pdb=" O GLN G1691 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N LEU G1698 " --> pdb=" O LEU G1694 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N GLU G1699 " --> pdb=" O LEU G1695 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N ALA G1701 " --> pdb=" O ALA G1697 " (cutoff:3.500A) Processing helix chain 'G' and resid 1707 through 1724 removed outlier: 4.013A pdb=" N TYR G1711 " --> pdb=" O LEU G1707 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N TYR G1712 " --> pdb=" O ARG G1708 " (cutoff:3.500A) removed outlier: 4.851A pdb=" N ASP G1713 " --> pdb=" O ALA G1709 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N LEU G1714 " --> pdb=" O GLY G1710 " (cutoff:3.500A) removed outlier: 4.613A pdb=" N ILE G1716 " --> pdb=" O TYR G1712 " (cutoff:3.500A) removed outlier: 4.922A pdb=" N GLU G1721 " --> pdb=" O SER G1717 " (cutoff:3.500A) removed outlier: 6.270A pdb=" N SER G1722 " --> pdb=" O ILE G1718 " (cutoff:3.500A) removed outlier: 5.191A pdb=" N ALA G1723 " --> pdb=" O HIS G1719 " (cutoff:3.500A) Processing helix chain 'G' and resid 1725 through 1732 removed outlier: 3.968A pdb=" N MET G1730 " --> pdb=" O SER G1726 " (cutoff:3.500A) removed outlier: 4.404A pdb=" N SER G1732 " --> pdb=" O ARG G1728 " (cutoff:3.500A) Processing helix chain 'G' and resid 1739 through 1745 removed outlier: 3.936A pdb=" N ILE G1745 " --> pdb=" O GLU G1741 " (cutoff:3.500A) Processing helix chain 'G' and resid 1754 through 1759 removed outlier: 3.899A pdb=" N ARG G1759 " --> pdb=" O GLY G1755 " (cutoff:3.500A) Processing helix chain 'G' and resid 1803 through 1825 removed outlier: 3.711A pdb=" N MET G1814 " --> pdb=" O LYS G1810 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LEU G1815 " --> pdb=" O ALA G1811 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N GLY G1816 " --> pdb=" O LEU G1812 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N GLN G1824 " --> pdb=" O ARG G1820 " (cutoff:3.500A) removed outlier: 4.382A 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: 4.520A pdb=" N LYS G1843 " --> pdb=" O VAL G1839 " (cutoff:3.500A) Processing helix chain 'G' and resid 1855 through 1866 removed outlier: 3.627A pdb=" N LYS G1864 " --> pdb=" O LYS G1860 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N MET G1865 " --> pdb=" O GLN G1861 " (cutoff:3.500A) removed outlier: 4.884A pdb=" N ILE G1866 " --> pdb=" O ILE G1862 " (cutoff:3.500A) Processing helix chain 'G' and resid 1933 through 1983 removed outlier: 3.993A pdb=" N LEU G1937 " --> pdb=" O GLU G1933 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N GLN G1938 " --> pdb=" O SER G1934 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N TYR G1945 " --> pdb=" O ASN G1941 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N PHE G1946 " --> pdb=" O LEU G1942 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N GLU G1963 " --> pdb=" O ALA G1959 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ARG G1964 " --> pdb=" O ALA G1960 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N LYS G1968 " --> pdb=" O ARG G1964 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ASN G1972 " --> pdb=" O LYS G1968 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LEU G1980 " --> pdb=" O ARG G1976 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N ALA G1983 " --> pdb=" O LEU G1979 " (cutoff:3.500A) Processing helix chain 'G' and resid 1987 through 2000 removed outlier: 3.618A pdb=" N THR G1991 " --> pdb=" O SER G1987 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N ALA G1992 " --> pdb=" O ALA G1988 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG G1993 " --> pdb=" O ALA G1989 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ARG G1994 " --> pdb=" O GLU G1990 " (cutoff:3.500A) removed outlier: 4.636A pdb=" N THR G1995 " --> pdb=" O THR G1991 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N ARG G1996 " --> pdb=" O ALA G1992 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N GLU G1997 " --> pdb=" O ARG G1993 " (cutoff:3.500A) removed outlier: 4.295A pdb=" N PHE G1998 " --> pdb=" O ARG G1994 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N SER G2000 " --> pdb=" O ARG G1996 " (cutoff:3.500A) Processing helix chain 'G' and resid 2001 through 2015 removed outlier: 3.678A pdb=" N ILE G2006 " --> pdb=" O PRO G2002 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N ASN G2007 " --> pdb=" O GLN G2003 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N HIS G2011 " --> pdb=" O ASN G2007 " (cutoff:3.500A) removed outlier: 4.571A pdb=" N PHE G2012 " --> pdb=" O MET G2008 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N LYS G2013 " --> pdb=" O LEU G2009 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ASP G2014 " --> pdb=" O LEU G2010 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N GLU G2015 " --> pdb=" O HIS G2011 " (cutoff:3.500A) Processing helix chain 'G' and resid 2024 through 2043 removed outlier: 4.058A pdb=" N ARG G2028 " --> pdb=" O PRO G2024 " (cutoff:3.500A) removed outlier: 4.381A pdb=" N GLN G2029 " --> pdb=" O GLU G2025 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ASP G2030 " --> pdb=" O ASP G2026 " (cutoff:3.500A) removed outlier: 4.305A pdb=" N LEU G2031 " --> pdb=" O ILE G2027 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N GLN G2032 " --> pdb=" O ARG G2028 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N LEU G2039 " --> pdb=" O HIS G2035 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N GLY G2043 " --> pdb=" O LEU G2039 " (cutoff:3.500A) Processing helix chain 'G' and resid 2093 through 2109 removed outlier: 4.009A pdb=" N VAL G2103 " --> pdb=" O SER G2099 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ALA G2106 " --> pdb=" O VAL G2102 " (cutoff:3.500A) removed outlier: 4.208A pdb=" N ASP G2109 " --> pdb=" O TRP G2105 " (cutoff:3.500A) Processing helix chain 'G' and resid 2113 through 2130 removed outlier: 3.967A pdb=" N VAL G2117 " --> pdb=" O SER G2113 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ARG G2126 " --> pdb=" O SER G2122 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N GLN G2127 " --> pdb=" O LEU G2123 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N TYR G2128 " --> pdb=" O LEU G2124 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N GLY G2130 " --> pdb=" O ARG G2126 " (cutoff:3.500A) Processing helix chain 'G' and resid 2131 through 2142 removed outlier: 3.655A pdb=" N ALA G2137 " --> pdb=" O GLU G2133 " (cutoff:3.500A) Proline residue: G2139 - end of helix removed outlier: 5.719A pdb=" N TYR G2142 " --> pdb=" O LEU G2138 " (cutoff:3.500A) Processing helix chain 'G' and resid 2148 through 2169 removed outlier: 3.518A pdb=" N THR G2152 " --> pdb=" O SER G2148 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N GLY G2160 " --> pdb=" O LEU G2156 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLN G2161 " --> pdb=" O GLU G2157 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N LEU G2166 " --> pdb=" O ILE G2162 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N ILE G2167 " --> pdb=" O ARG G2163 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N VAL G2168 " --> pdb=" O SER G2164 " (cutoff:3.500A) removed outlier: 5.532A pdb=" N GLN G2169 " --> pdb=" O LEU G2165 " (cutoff:3.500A) Processing helix chain 'G' and resid 2171 through 2189 removed outlier: 3.742A pdb=" N ASN G2176 " --> pdb=" O PRO G2172 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N LEU G2177 " --> pdb=" O GLN G2173 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N ASN G2187 " --> pdb=" O GLY G2183 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N ASN G2188 " --> pdb=" O ASN G2184 " (cutoff:3.500A) removed outlier: 5.666A pdb=" N LYS G2189 " --> pdb=" O ILE G2185 " (cutoff:3.500A) Processing helix chain 'G' and resid 2190 through 2195 Proline residue: G2195 - end of helix Processing helix chain 'G' and resid 2196 through 2202 removed outlier: 3.727A pdb=" N GLY G2202 " --> pdb=" O MET G2198 " (cutoff:3.500A) Processing helix chain 'G' and resid 2203 through 2216 removed outlier: 3.546A pdb=" N VAL G2210 " --> pdb=" O THR G2206 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ASN G2213 " --> pdb=" O GLU G2209 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N VAL G2214 " --> pdb=" O VAL G2210 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LEU G2215 " --> pdb=" O MET G2211 " (cutoff:3.500A) Processing helix chain 'G' and resid 2225 through 2243 removed outlier: 3.710A pdb=" N VAL G2229 " --> pdb=" O PHE G2225 " (cutoff:3.500A) removed outlier: 6.143A pdb=" N THR G2230 " --> pdb=" O PRO G2226 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N SER G2231 " --> pdb=" O LYS G2227 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N TYR G2238 " --> pdb=" O ARG G2234 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N PHE G2239 " --> pdb=" O PHE G2235 " (cutoff:3.500A) removed outlier: 5.243A pdb=" N SER G2243 " --> pdb=" O PHE G2239 " (cutoff:3.500A) Processing helix chain 'G' and resid 2244 through 2255 removed outlier: 5.181A pdb=" N ARG G2248 " --> pdb=" O ARG G2244 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N SER G2249 " --> pdb=" O GLN G2245 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N HIS G2253 " --> pdb=" O SER G2249 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N LEU G2254 " --> pdb=" O MET G2250 " (cutoff:3.500A) removed outlier: 5.341A pdb=" N SER G2255 " --> pdb=" O PHE G2251 " (cutoff:3.500A) Processing helix chain 'G' and resid 2256 through 2265 removed outlier: 4.038A pdb=" N ASN G2260 " --> pdb=" O TYR G2256 " (cutoff:3.500A) removed outlier: 4.712A pdb=" N ILE G2263 " --> pdb=" O GLU G2259 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N GLY G2264 " --> pdb=" O ASN G2260 " (cutoff:3.500A) removed outlier: 4.702A pdb=" N LEU G2265 " --> pdb=" O SER G2261 " (cutoff:3.500A) Processing helix chain 'G' and resid 2271 through 2282 removed outlier: 3.500A pdb=" N ALA G2276 " --> pdb=" O PRO G2272 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N VAL G2280 " --> pdb=" O ALA G2276 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N ILE G2281 " --> pdb=" O ALA G2277 " (cutoff:3.500A) removed outlier: 5.039A pdb=" N ASP G2282 " --> pdb=" O ALA G2278 " (cutoff:3.500A) Processing helix chain 'G' and resid 2283 through 2290 removed outlier: 5.855A pdb=" N ALA G2287 " --> pdb=" O ASN G2283 " (cutoff:3.500A) removed outlier: 4.684A pdb=" N LEU G2288 " --> pdb=" O ASN G2284 " (cutoff:3.500A) removed outlier: 4.582A pdb=" N ALA G2289 " --> pdb=" O GLU G2285 " (cutoff:3.500A) Processing helix chain 'G' and resid 2291 through 2309 removed outlier: 5.764A pdb=" N LEU G2295 " --> pdb=" O GLN G2291 " (cutoff:3.500A) removed outlier: 4.882A pdb=" N GLU G2296 " --> pdb=" O GLU G2292 " (cutoff:3.500A) removed outlier: 4.684A pdb=" N LYS G2297 " --> pdb=" O GLN G2293 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N VAL G2299 " --> pdb=" O LEU G2295 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N SER G2300 " --> pdb=" O GLU G2296 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N LEU G2307 " --> pdb=" O ALA G2303 " (cutoff:3.500A) removed outlier: 6.270A pdb=" N SER G2309 " --> pdb=" O CYS G2305 " (cutoff:3.500A) Processing helix chain 'G' and resid 2310 through 2317 removed outlier: 4.087A pdb=" N ALA G2315 " --> pdb=" O PRO G2311 " (cutoff:3.500A) removed outlier: 4.792A pdb=" N LYS G2316 " --> pdb=" O MET G2312 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N GLY G2317 " --> pdb=" O LEU G2313 " (cutoff:3.500A) Processing helix chain 'G' and resid 2324 through 2340 removed outlier: 4.235A pdb=" N GLU G2329 " --> pdb=" O PRO G2325 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N LEU G2332 " --> pdb=" O GLY G2328 " (cutoff:3.500A) removed outlier: 5.023A pdb=" N ASP G2333 " --> pdb=" O GLU G2329 " (cutoff:3.500A) removed outlier: 5.385A pdb=" N PHE G2334 " --> pdb=" O ARG G2330 " (cutoff:3.500A) removed outlier: 6.386A pdb=" N LEU G2335 " --> pdb=" O TYR G2331 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N ARG G2336 " --> pdb=" O LEU G2332 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N ALA G2338 " --> pdb=" O PHE G2334 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N VAL G2339 " --> pdb=" O LEU G2335 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N PHE G2340 " --> pdb=" O ARG G2336 " (cutoff:3.500A) Processing helix chain 'G' and resid 2346 through 2361 removed outlier: 3.530A pdb=" N ALA G2350 " --> pdb=" O VAL G2346 " (cutoff:3.500A) removed outlier: 4.732A pdb=" N VAL G2352 " --> pdb=" O GLU G2348 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N VAL G2353 " --> pdb=" O ASN G2349 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N LEU G2356 " --> pdb=" O VAL G2352 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N ARG G2359 " --> pdb=" O ARG G2355 " (cutoff:3.500A) removed outlier: 3.774A 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: 3.514A pdb=" N ARG G2385 " --> pdb=" O GLU G2381 " (cutoff:3.500A) Proline residue: G2390 - end of helix Processing helix chain 'G' and resid 2417 through 2437 removed outlier: 4.612A pdb=" N ALA G2421 " --> pdb=" O HIS G2417 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N MET G2423 " --> pdb=" O GLY G2419 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE G2425 " --> pdb=" O ALA G2421 " (cutoff:3.500A) Processing helix chain 'G' and resid 2440 through 2447 removed outlier: 4.514A pdb=" N ALA G2445 " --> pdb=" O HIS G2441 " (cutoff:3.500A) removed outlier: 4.276A pdb=" N GLY G2446 " --> pdb=" O LEU G2442 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N LYS G2447 " --> pdb=" O ILE G2443 " (cutoff:3.500A) Processing helix chain 'G' and resid 2448 through 2462 removed outlier: 4.053A pdb=" N ARG G2452 " --> pdb=" O GLY G2448 " (cutoff:3.500A) removed outlier: 4.164A pdb=" N ILE G2453 " --> pdb=" O GLU G2449 " (cutoff:3.500A) Proline residue: G2462 - end of helix Processing helix chain 'G' and resid 2463 through 2473 removed outlier: 6.369A pdb=" N VAL G2467 " --> pdb=" O LEU G2463 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N GLY G2468 " --> pdb=" O ASP G2464 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ILE G2469 " --> pdb=" O ASP G2465 " (cutoff:3.500A) Proline residue: G2473 - end of helix Processing helix chain 'G' and resid 2741 through 2746 removed outlier: 4.772A pdb=" N VAL G2745 " --> pdb=" O GLU G2741 " (cutoff:3.500A) removed outlier: 5.733A pdb=" N ILE G2746 " --> pdb=" O THR G2742 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 2741 through 2746' Processing helix chain 'G' and resid 2748 through 2774 removed outlier: 4.114A pdb=" N SER G2753 " --> pdb=" O GLU G2749 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N PHE G2754 " --> pdb=" O LYS G2750 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N PHE G2768 " --> pdb=" O GLU G2764 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ASP G2769 " --> pdb=" O LYS G2765 " (cutoff:3.500A) Processing helix chain 'G' and resid 2798 through 2810 removed outlier: 4.562A pdb=" N GLU G2803 " --> pdb=" O GLU G2799 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ILE G2804 " --> pdb=" O LYS G2800 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N TYR G2805 " --> pdb=" O ASP G2801 " (cutoff:3.500A) removed outlier: 4.000A 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: 3.557A pdb=" N ALA G2815 " --> pdb=" O GLU G2811 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ILE G2817 " --> pdb=" O LEU G2813 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ALA G2818 " --> pdb=" O LYS G2814 " (cutoff:3.500A) Processing helix chain 'G' and resid 2868 through 2898 removed outlier: 4.404A pdb=" N MET G2874 " --> pdb=" O GLU G2870 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N ALA G2875 " --> pdb=" O LEU G2871 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N TRP G2886 " --> pdb=" O TYR G2882 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LEU G2894 " --> pdb=" O LYS G2890 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N LYS G2897 " --> pdb=" O GLU G2893 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N GLY G2898 " --> pdb=" O LEU G2894 " (cutoff:3.500A) Processing helix chain 'G' and resid 2912 through 2934 removed outlier: 3.654A pdb=" N ALA G2917 " --> pdb=" O ALA G2913 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ARG G2918 " --> pdb=" O LYS G2914 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASP G2919 " --> pdb=" O GLU G2915 " (cutoff:3.500A) removed outlier: 4.805A pdb=" N ARG G2920 " --> pdb=" O LYS G2916 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N GLU G2925 " --> pdb=" O GLU G2921 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N LEU G2926 " --> pdb=" O LYS G2922 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N LEU G2927 " --> pdb=" O ALA G2923 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N MET G2932 " --> pdb=" O LYS G2928 " (cutoff:3.500A) removed outlier: 4.850A pdb=" N ASN G2933 " --> pdb=" O PHE G2929 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N GLY G2934 " --> pdb=" O LEU G2930 " (cutoff:3.500A) Processing helix chain 'G' and resid 3645 through 3657 removed outlier: 3.579A pdb=" N GLU G3655 " --> pdb=" O ASN G3651 " (cutoff:3.500A) Processing helix chain 'G' and resid 3667 through 3683 removed outlier: 4.202A pdb=" N ASP G3671 " --> pdb=" O HIS G3667 " (cutoff:3.500A) removed outlier: 4.639A pdb=" N ARG G3672 " --> pdb=" O SER G3668 " (cutoff:3.500A) removed outlier: 4.455A pdb=" N MET G3673 " --> pdb=" O PHE G3669 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N ILE G3674 " --> pdb=" O GLU G3670 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N ASP G3675 " --> pdb=" O ASP G3671 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ASP G3676 " --> pdb=" O ARG G3672 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N LEU G3677 " --> pdb=" O MET G3673 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N SER G3678 " --> pdb=" O ILE G3674 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ALA G3680 " --> pdb=" O ASP G3676 " (cutoff:3.500A) removed outlier: 5.289A pdb=" N GLY G3681 " --> pdb=" O LEU G3677 " (cutoff:3.500A) removed outlier: 4.248A pdb=" N GLU G3682 " --> pdb=" O SER G3678 " (cutoff:3.500A) removed outlier: 4.439A pdb=" N GLN G3683 " --> pdb=" O LYS G3679 " (cutoff:3.500A) Processing helix chain 'G' and resid 3696 through 3712 removed outlier: 3.663A pdb=" N LEU G3710 " --> pdb=" O SER G3706 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N THR G3711 " --> pdb=" O ARG G3707 " (cutoff:3.500A) removed outlier: 5.848A pdb=" N GLU G3712 " --> pdb=" O THR G3708 " (cutoff:3.500A) Processing helix chain 'G' and resid 3719 through 3741 removed outlier: 3.629A pdb=" N MET G3723 " --> pdb=" O ASP G3719 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N ALA G3724 " --> pdb=" O TYR G3720 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N TYR G3725 " --> pdb=" O LEU G3721 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N CYS G3733 " --> pdb=" O MET G3729 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N GLU G3736 " --> pdb=" O SER G3732 " (cutoff:3.500A) removed outlier: 5.554A pdb=" N GLY G3739 " --> pdb=" O LEU G3735 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N GLU G3740 " --> pdb=" O GLU G3736 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N ASN G3741 " --> pdb=" O GLU G3737 " (cutoff:3.500A) Processing helix chain 'G' and resid 3752 through 3776 removed outlier: 3.504A pdb=" N LYS G3760 " --> pdb=" O LYS G3756 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N GLN G3766 " --> pdb=" O ARG G3762 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N GLN G3767 " --> pdb=" O LEU G3763 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N SER G3768 " --> pdb=" O LEU G3764 " (cutoff:3.500A) removed outlier: 5.068A pdb=" N THR G3772 " --> pdb=" O SER G3768 " (cutoff:3.500A) removed outlier: 8.673A pdb=" N ARG G3773 " --> pdb=" O ARG G3769 " (cutoff:3.500A) removed outlier: 4.992A pdb=" N GLY G3774 " --> pdb=" O LEU G3770 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N ALA G3775 " --> pdb=" O HIS G3771 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ALA G3776 " --> pdb=" O THR G3772 " (cutoff:3.500A) Processing helix chain 'G' and resid 3777 through 3787 removed outlier: 4.030A pdb=" N GLN G3781 " --> pdb=" O GLU G3777 " (cutoff:3.500A) removed outlier: 4.130A pdb=" N ILE G3783 " --> pdb=" O VAL G3779 " (cutoff:3.500A) removed outlier: 4.687A pdb=" N CYS G3786 " --> pdb=" O MET G3782 " (cutoff:3.500A) removed outlier: 5.277A pdb=" N LYS G3787 " --> pdb=" O ILE G3783 " (cutoff:3.500A) Processing helix chain 'G' and resid 3791 through 3806 removed outlier: 4.319A pdb=" N LYS G3799 " --> pdb=" O SER G3795 " (cutoff:3.500A) removed outlier: 4.189A pdb=" N LEU G3800 " --> pdb=" O SER G3796 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N SER G3803 " --> pdb=" O LYS G3799 " (cutoff:3.500A) Processing helix chain 'G' and resid 3809 through 3824 Processing helix chain 'G' and resid 3826 through 3839 removed outlier: 6.945A pdb=" N GLN G3830 " --> pdb=" O VAL G3826 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N SER G3831 " --> pdb=" O GLY G3827 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N CYS G3839 " --> pdb=" O LEU G3835 " (cutoff:3.500A) Processing helix chain 'G' and resid 3843 through 3857 removed outlier: 3.578A pdb=" N ARG G3849 " --> pdb=" O ASN G3845 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N GLN G3850 " --> pdb=" O ALA G3846 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N LYS G3852 " --> pdb=" O GLU G3848 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N GLY G3857 " --> pdb=" O ALA G3853 " (cutoff:3.500A) Processing helix chain 'G' and resid 3864 through 3869 removed outlier: 4.549A pdb=" N ARG G3868 " --> pdb=" O THR G3864 " (cutoff:3.500A) removed outlier: 5.745A 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: 3.817A pdb=" N PHE G3885 " --> pdb=" O THR G3881 " (cutoff:3.500A) 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: 5.699A pdb=" N GLN G3900 " --> pdb=" O ASN G3896 " (cutoff:3.500A) removed outlier: 4.376A pdb=" N ASN G3901 " --> pdb=" O ASN G3897 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG G3904 " --> pdb=" O GLN G3900 " (cutoff:3.500A) Processing helix chain 'G' and resid 3914 through 3939 removed outlier: 3.647A pdb=" N CYS G3918 " --> pdb=" O ASN G3914 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N SER G3929 " --> pdb=" O ARG G3925 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N TRP G3935 " --> pdb=" O SER G3931 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N TYR G3936 " --> pdb=" O ASP G3932 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N TYR G3937 " --> pdb=" O PHE G3933 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N GLY G3939 " --> pdb=" O TRP G3935 " (cutoff:3.500A) Processing helix chain 'G' and resid 3944 through 3970 removed outlier: 3.810A pdb=" N LYS G3953 " --> pdb=" O ARG G3949 " (cutoff:3.500A) removed outlier: 4.645A pdb=" N ALA G3954 " --> pdb=" O ASN G3950 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLN G3960 " --> pdb=" O SER G3956 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N TYR G3968 " --> pdb=" O SER G3964 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N ILE G3969 " --> pdb=" O LEU G3965 " (cutoff:3.500A) Processing helix chain 'G' and resid 3973 through 3984 removed outlier: 5.624A pdb=" N ARG G3984 " --> pdb=" O LEU G3980 " (cutoff:3.500A) Processing helix chain 'G' and resid 3985 through 4004 removed outlier: 3.805A pdb=" N VAL G3990 " --> pdb=" O TRP G3986 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N GLY G3991 " --> pdb=" O ASP G3987 " (cutoff:3.500A) removed outlier: 4.559A pdb=" N PHE G3992 " --> pdb=" O ALA G3988 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N LEU G3993 " --> pdb=" O VAL G3989 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N HIS G3998 " --> pdb=" O HIS G3994 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N MET G4000 " --> pdb=" O PHE G3996 " (cutoff:3.500A) removed outlier: 4.370A pdb=" N MET G4001 " --> pdb=" O ALA G3997 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N ALA G4004 " --> pdb=" O MET G4000 " (cutoff:3.500A) Processing helix chain 'G' and resid 4009 through 4032 removed outlier: 3.574A pdb=" N ASP G4018 " --> pdb=" O LYS G4014 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N MET G4026 " --> pdb=" O ASP G4022 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N LEU G4027 " --> pdb=" O MET G4023 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N LEU G4031 " --> pdb=" O LEU G4027 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N GLU G4032 " --> pdb=" O LEU G4028 " (cutoff:3.500A) Processing helix chain 'G' and resid 4038 through 4052 removed outlier: 6.071A pdb=" N ARG G4042 " --> pdb=" O GLY G4038 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N GLN G4043 " --> pdb=" O MET G4039 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ASP G4046 " --> pdb=" O ARG G4042 " (cutoff:3.500A) Processing helix chain 'G' and resid 4053 through 4072 removed outlier: 3.880A pdb=" N PHE G4065 " --> pdb=" O PHE G4061 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASP G4070 " --> pdb=" O LEU G4066 " (cutoff:3.500A) Processing helix chain 'G' and resid 4074 through 4082 removed outlier: 5.070A pdb=" N TYR G4080 " --> pdb=" O ALA G4076 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N VAL G4081 " --> pdb=" O PHE G4077 " (cutoff:3.500A) removed outlier: 6.179A pdb=" N THR G4082 " --> pdb=" O GLN G4078 " (cutoff:3.500A) Processing helix chain 'G' and resid 4089 through 4101 removed outlier: 3.995A pdb=" N PHE G4093 " --> pdb=" O SER G4089 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N MET G4097 " --> pdb=" O PHE G4093 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N ASP G4098 " --> pdb=" O GLN G4094 " (cutoff:3.500A) removed outlier: 5.050A pdb=" N LYS G4101 " --> pdb=" O MET G4097 " (cutoff:3.500A) Processing helix chain 'G' and resid 4104 through 4116 removed outlier: 4.912A pdb=" N GLU G4116 " --> pdb=" O LEU G4112 " (cutoff:3.500A) Processing helix chain 'G' and resid 4124 through 4137 removed outlier: 3.713A pdb=" N ASN G4130 " --> pdb=" O GLU G4126 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N PHE G4132 " --> pdb=" O PHE G4128 " (cutoff:3.500A) removed outlier: 4.630A pdb=" N GLU G4134 " --> pdb=" O ASN G4130 " (cutoff:3.500A) Proline residue: G4135 - end of helix Processing helix chain 'G' and resid 4138 through 4154 removed outlier: 3.662A pdb=" N LEU G4146 " --> pdb=" O ASN G4142 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N GLU G4152 " --> pdb=" O THR G4148 " (cutoff:3.500A) Processing helix chain 'G' and resid 4157 through 4168 removed outlier: 4.086A pdb=" N PHE G4163 " --> pdb=" O ARG G4159 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N GLU G4168 " --> pdb=" O LEU G4164 " (cutoff:3.500A) Processing helix chain 'G' and resid 4169 through 4175 Processing helix chain 'G' and resid 4198 through 4207 removed outlier: 3.533A pdb=" N GLN G4204 " --> pdb=" O THR G4200 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N GLU G4206 " --> pdb=" O ARG G4202 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N MET G4207 " --> pdb=" O ALA G4203 " (cutoff:3.500A) Processing helix chain 'G' and resid 4208 through 4225 removed outlier: 4.031A pdb=" N SER G4213 " --> pdb=" O GLN G4209 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ASN G4223 " --> pdb=" O PHE G4219 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N GLY G4225 " --> pdb=" O VAL G4221 " (cutoff:3.500A) Processing helix chain 'G' and resid 4227 through 4252 removed outlier: 4.566A pdb=" N MET G4231 " --> pdb=" O GLU G4227 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N PHE G4243 " --> pdb=" O GLU G4239 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N ALA G4249 " --> pdb=" O MET G4245 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N GLN G4250 " --> pdb=" O GLN G4246 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ILE G4251 " --> pdb=" O ILE G4247 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N SER G4252 " --> pdb=" O ALA G4248 " (cutoff:3.500A) Processing helix chain 'G' and resid 4542 through 4559 removed outlier: 3.700A pdb=" N TYR G4554 " --> pdb=" O LYS G4550 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N ASN G4558 " --> pdb=" O TYR G4554 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N PHE G4559 " --> pdb=" O LEU G4555 " (cutoff:3.500A) Processing helix chain 'G' and resid 4560 through 4579 removed outlier: 3.809A pdb=" N PHE G4571 " --> pdb=" O LEU G4567 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N ALA G4572 " --> pdb=" O PHE G4568 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N LEU G4577 " --> pdb=" O ILE G4573 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N LEU G4578 " --> pdb=" O ASN G4574 " (cutoff:3.500A) removed outlier: 5.005A pdb=" N PHE G4579 " --> pdb=" O PHE G4575 " (cutoff:3.500A) Processing helix chain 'G' and resid 4640 through 4683 removed outlier: 4.871A pdb=" N TRP G4644 " --> pdb=" O GLU G4640 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N LEU G4648 " --> pdb=" O TRP G4644 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N LEU G4649 " --> pdb=" O CYS G4645 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N ILE G4659 " --> pdb=" O PHE G4655 " (cutoff:3.500A) removed outlier: 4.341A pdb=" N VAL G4666 " --> pdb=" O ASN G4662 " (cutoff:3.500A) Proline residue: G4667 - end of helix removed outlier: 5.311A pdb=" N ILE G4670 " --> pdb=" O VAL G4666 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ARG G4673 " --> pdb=" O VAL G4669 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ALA G4678 " --> pdb=" O GLU G4674 " (cutoff:3.500A) Processing helix chain 'G' and resid 4696 through 4707 removed outlier: 3.671A pdb=" N GLN G4700 " --> pdb=" O ASP G4696 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N ASP G4702 " --> pdb=" O LYS G4698 " (cutoff:3.500A) removed outlier: 4.563A pdb=" N ARG G4703 " --> pdb=" O GLY G4699 " (cutoff:3.500A) removed outlier: 5.028A pdb=" N LEU G4704 " --> pdb=" O GLN G4700 " (cutoff:3.500A) removed outlier: 4.659A pdb=" N VAL G4705 " --> pdb=" O TRP G4701 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N LEU G4706 " --> pdb=" O ASP G4702 " (cutoff:3.500A) removed outlier: 4.930A pdb=" N ASN G4707 " --> pdb=" O ARG G4703 " (cutoff:3.500A) Processing helix chain 'G' and resid 4719 through 4728 removed outlier: 3.666A pdb=" N LYS G4723 " --> pdb=" O PHE G4719 " (cutoff:3.500A) Processing helix chain 'G' and resid 4733 through 4742 removed outlier: 5.024A pdb=" N GLY G4742 " --> pdb=" O ALA G4738 " (cutoff:3.500A) Processing helix chain 'G' and resid 4745 through 4755 removed outlier: 5.956A pdb=" N THR G4751 " --> pdb=" O SER G4747 " (cutoff:3.500A) removed outlier: 4.334A pdb=" N ASN G4754 " --> pdb=" O ILE G4750 " (cutoff:3.500A) removed outlier: 4.357A pdb=" N GLU G4755 " --> pdb=" O THR G4751 " (cutoff:3.500A) Processing helix chain 'G' and resid 4772 through 4787 removed outlier: 5.465A pdb=" N ASN G4787 " --> pdb=" O ILE G4783 " (cutoff:3.500A) Processing helix chain 'G' and resid 4788 through 4805 removed outlier: 3.736A pdb=" N TYR G4795 " --> pdb=" O TYR G4791 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N MET G4796 " --> pdb=" O LEU G4792 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N MET G4798 " --> pdb=" O TRP G4794 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N SER G4799 " --> pdb=" O TYR G4795 " (cutoff:3.500A) removed outlier: 4.422A pdb=" N TYR G4804 " --> pdb=" O LEU G4800 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N ASN G4805 " --> pdb=" O LEU G4801 " (cutoff:3.500A) Processing helix chain 'G' and resid 4807 through 4821 removed outlier: 4.326A pdb=" N ALA G4811 " --> pdb=" O PHE G4807 " (cutoff:3.500A) removed outlier: 4.888A pdb=" N HIS G4812 " --> pdb=" O PHE G4808 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N LEU G4813 " --> pdb=" O PHE G4809 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LEU G4814 " --> pdb=" O ALA G4810 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N ASP G4815 " --> pdb=" O ALA G4811 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ILE G4816 " --> pdb=" O HIS G4812 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N ALA G4817 " --> pdb=" O LEU G4813 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VAL G4820 " --> pdb=" O ILE G4816 " (cutoff:3.500A) removed outlier: 5.902A pdb=" N LYS G4821 " --> pdb=" O ALA G4817 " (cutoff:3.500A) Processing helix chain 'G' and resid 4822 through 4832 removed outlier: 3.754A pdb=" N SER G4829 " --> pdb=" O THR G4825 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N VAL G4830 " --> pdb=" O ILE G4826 " (cutoff:3.500A) Processing helix chain 'G' and resid 4833 through 4858 removed outlier: 4.134A pdb=" N VAL G4838 " --> pdb=" O GLY G4834 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N MET G4839 " --> pdb=" O LYS G4835 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N GLY G4842 " --> pdb=" O VAL G4838 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N VAL G4853 " --> pdb=" O TYR G4849 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N VAL G4854 " --> pdb=" O LEU G4850 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N ALA G4855 " --> pdb=" O TYR G4851 " (cutoff:3.500A) Processing helix chain 'G' and resid 4878 through 4893 removed outlier: 3.828A pdb=" N MET G4887 " --> pdb=" O TYR G4883 " (cutoff:3.500A) removed outlier: 5.068A pdb=" N VAL G4891 " --> pdb=" O MET G4887 " (cutoff:3.500A) removed outlier: 5.072A pdb=" N ARG G4892 " --> pdb=" O TYR G4888 " (cutoff:3.500A) Processing helix chain 'G' and resid 4897 through 4902 removed outlier: 4.311A pdb=" N ILE G4901 " --> pdb=" O ILE G4897 " (cutoff:3.500A) removed outlier: 7.400A pdb=" N GLU G4902 " --> pdb=" O GLY G4898 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 4897 through 4902' Processing helix chain 'G' and resid 4909 through 4924 removed outlier: 3.535A pdb=" N VAL G4915 " --> pdb=" O LEU G4911 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N VAL G4924 " --> pdb=" O PHE G4920 " (cutoff:3.500A) Processing helix chain 'G' and resid 4928 through 4953 removed outlier: 4.081A pdb=" N ILE G4936 " --> pdb=" O ILE G4932 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ILE G4937 " --> pdb=" O GLN G4933 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ALA G4939 " --> pdb=" O LEU G4935 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N GLN G4947 " --> pdb=" O LEU G4943 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N VAL G4950 " --> pdb=" O GLN G4946 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LYS G4951 " --> pdb=" O GLN G4947 " (cutoff:3.500A) Processing helix chain 'G' and resid 4964 through 4972 removed outlier: 4.188A pdb=" N PHE G4968 " --> pdb=" O GLY G4964 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N THR G4970 " --> pdb=" O ASP G4966 " (cutoff:3.500A) removed outlier: 4.773A 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: 3.657A pdb=" N HIS G4978 " --> pdb=" O GLY G4974 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N LEU G4980 " --> pdb=" O GLU G4976 " (cutoff:3.500A) Processing helix chain 'G' and resid 4984 through 4999 removed outlier: 6.794A pdb=" N TYR G4988 " --> pdb=" O ASN G4984 " (cutoff:3.500A) removed outlier: 5.479A pdb=" N MET G4989 " --> pdb=" O LEU G4985 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N ASN G4997 " --> pdb=" O MET G4993 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N LYS G4998 " --> pdb=" O TYR G4994 " (cutoff:3.500A) removed outlier: 6.162A pdb=" N ASP G4999 " --> pdb=" O LEU G4995 " (cutoff:3.500A) Processing helix chain 'G' and resid 5004 through 5017 Processing helix chain 'G' and resid 5027 through 5033 removed outlier: 5.551A pdb=" N GLN G5031 " --> pdb=" O CYS G5027 " (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 sheet with id= 1, first strand: chain 'F' and resid 2 through 7 removed outlier: 3.736A pdb=" N GLU F 3 " --> pdb=" O THR F 75 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N GLU F 5 " --> pdb=" O LYS F 73 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N GLN F 70 " --> pdb=" O LEU F 103 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N VAL F 101 " --> pdb=" O ALA F 72 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N PHE F 99 " --> pdb=" O LEU F 74 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N GLU F 102 " --> pdb=" O HIS F 25 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N VAL F 23 " --> pdb=" O LEU F 104 " (cutoff:3.500A) removed outlier: 4.582A 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: 3.737A pdb=" N GLU A 3 " --> pdb=" O THR A 75 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N GLU A 5 " --> pdb=" O LYS A 73 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N GLN A 70 " --> pdb=" O LEU A 103 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N VAL A 101 " --> pdb=" O ALA A 72 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N PHE A 99 " --> pdb=" O LEU A 74 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N GLU A 102 " --> pdb=" O HIS A 25 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N VAL A 23 " --> pdb=" O LEU A 104 " (cutoff:3.500A) removed outlier: 4.581A 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: 3.736A pdb=" N GLU H 3 " --> pdb=" O THR H 75 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N GLU H 5 " --> pdb=" O LYS H 73 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N GLN H 70 " --> pdb=" O LEU H 103 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N VAL H 101 " --> pdb=" O ALA H 72 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N PHE H 99 " --> pdb=" O LEU H 74 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N GLU H 102 " --> pdb=" O HIS H 25 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N VAL H 23 " --> pdb=" O LEU H 104 " (cutoff:3.500A) removed outlier: 4.582A 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: 3.737A pdb=" N GLU J 3 " --> pdb=" O THR J 75 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N GLU J 5 " --> pdb=" O LYS J 73 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N GLN J 70 " --> pdb=" O LEU J 103 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N VAL J 101 " --> pdb=" O ALA J 72 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N PHE J 99 " --> pdb=" O LEU J 74 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N GLU J 102 " --> pdb=" O HIS J 25 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N VAL J 23 " --> pdb=" O LEU J 104 " (cutoff:3.500A) removed outlier: 4.582A 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: 4.889A pdb=" N LYS B 34 " --> pdb=" O THR B 52 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'B' and resid 67 through 70 removed outlier: 6.776A pdb=" N LEU B 108 " --> pdb=" O GLU B 70 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'B' and resid 118 through 122 No H-bonds generated for sheet with id= 7 Processing sheet with id= 8, first strand: chain 'B' and resid 149 through 152 Processing sheet with id= 9, first strand: chain 'B' and resid 230 through 233 No H-bonds generated for sheet with id= 9 Processing sheet with id= 10, first strand: chain 'B' and resid 280 through 284 removed outlier: 3.561A pdb=" N LEU B 262 " --> pdb=" O HIS B 218 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N HIS B 218 " --> pdb=" O LEU B 262 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'B' and resid 314 through 317 removed outlier: 3.541A pdb=" N PHE B 347 " --> pdb=" O ARG B 317 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'B' and resid 356 through 361 removed outlier: 6.979A pdb=" N LYS B 375 " --> pdb=" O ALA B 360 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'B' and resid 634 through 639 removed outlier: 5.047A pdb=" N TRP B1626 " --> pdb=" O PHE B 791 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N PHE B 791 " --> pdb=" O TRP B1626 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N CYS B1630 " --> pdb=" O VAL B 787 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'B' and resid 660 through 669 removed outlier: 8.064A pdb=" N GLY B 660 " --> pdb=" O LEU B 750 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N VAL B 666 " --> pdb=" O VAL B 744 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N VAL B 744 " --> pdb=" O VAL B 666 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N ASP B 742 " --> pdb=" O VAL B 668 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'B' and resid 714 through 717 Processing sheet with id= 16, first strand: chain 'B' and resid 719 through 723 removed outlier: 7.211A pdb=" N LEU B 719 " --> pdb=" O VAL B 730 " (cutoff:3.500A) removed outlier: 4.541A pdb=" N VAL B 730 " --> pdb=" O LEU B 719 " (cutoff:3.500A) removed outlier: 4.477A pdb=" N ARG B 728 " --> pdb=" O LEU B 721 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N THR B 723 " --> pdb=" O VAL B 726 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'B' and resid 891 through 894 removed outlier: 3.853A pdb=" N GLY B 894 " --> pdb=" O HIS B 904 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'B' and resid 938 through 941 Processing sheet with id= 19, first strand: chain 'B' and resid 1072 through 1076 removed outlier: 3.700A pdb=" N ARG B1101 " --> pdb=" O SER B1193 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N GLU B1099 " --> pdb=" O GLY B1195 " (cutoff:3.500A) removed outlier: 7.583A pdb=" N MET B1100 " --> pdb=" O GLY B1126 " (cutoff:3.500A) removed outlier: 4.363A pdb=" N GLY B1126 " --> pdb=" O MET B1100 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N VAL B1123 " --> pdb=" O TRP B1132 " (cutoff:3.500A) removed outlier: 4.808A pdb=" N GLY B1129 " --> pdb=" O PHE B1139 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'B' and resid 1158 through 1164 removed outlier: 4.354A pdb=" N ASP B1147 " --> pdb=" O ALA B1094 " (cutoff:3.500A) removed outlier: 6.545A pdb=" N GLY B1086 " --> pdb=" O LEU B1155 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N VAL B1199 " --> pdb=" O VAL B1095 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'B' and resid 2775 through 2778 removed outlier: 3.733A pdb=" N GLY B2778 " --> pdb=" O HIS B2788 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'B' and resid 4177 through 4184 removed outlier: 5.539A pdb=" N TYR B4177 " --> pdb=" O ILE B4197 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'B' and resid 4580 through 4584 removed outlier: 3.804A pdb=" N TYR B4630 " --> pdb=" O LYS B4581 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'E' and resid 47 through 52 removed outlier: 4.888A pdb=" N LYS E 34 " --> pdb=" O THR E 52 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'E' and resid 67 through 70 removed outlier: 6.776A pdb=" N LEU E 108 " --> pdb=" O GLU E 70 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'E' and resid 118 through 122 No H-bonds generated for sheet with id= 26 Processing sheet with id= 27, first strand: chain 'E' and resid 149 through 152 Processing sheet with id= 28, first strand: chain 'E' and resid 230 through 233 No H-bonds generated for sheet with id= 28 Processing sheet with id= 29, first strand: chain 'E' and resid 280 through 284 removed outlier: 3.562A pdb=" N LEU E 262 " --> pdb=" O HIS E 218 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N HIS E 218 " --> pdb=" O LEU E 262 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'E' and resid 314 through 317 removed outlier: 3.542A pdb=" N PHE E 347 " --> pdb=" O ARG E 317 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'E' and resid 356 through 361 removed outlier: 6.979A pdb=" N LYS E 375 " --> pdb=" O ALA E 360 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'E' and resid 634 through 639 removed outlier: 5.047A pdb=" N TRP E1626 " --> pdb=" O PHE E 791 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N PHE E 791 " --> pdb=" O TRP E1626 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N CYS E1630 " --> pdb=" O VAL E 787 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'E' and resid 660 through 669 removed outlier: 8.064A pdb=" N GLY E 660 " --> pdb=" O LEU E 750 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N VAL E 666 " --> pdb=" O VAL E 744 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N VAL E 744 " --> pdb=" O VAL E 666 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N ASP E 742 " --> pdb=" O VAL E 668 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'E' and resid 714 through 717 Processing sheet with id= 35, first strand: chain 'E' and resid 719 through 723 removed outlier: 7.211A pdb=" N LEU E 719 " --> pdb=" O VAL E 730 " (cutoff:3.500A) removed outlier: 4.541A pdb=" N VAL E 730 " --> pdb=" O LEU E 719 " (cutoff:3.500A) removed outlier: 4.477A pdb=" N ARG E 728 " --> pdb=" O LEU E 721 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N THR E 723 " --> pdb=" O VAL E 726 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'E' and resid 891 through 894 removed outlier: 3.854A pdb=" N GLY E 894 " --> pdb=" O HIS E 904 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'E' and resid 938 through 941 Processing sheet with id= 38, first strand: chain 'E' and resid 1072 through 1076 removed outlier: 3.700A pdb=" N ARG E1101 " --> pdb=" O SER E1193 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N GLU E1099 " --> pdb=" O GLY E1195 " (cutoff:3.500A) removed outlier: 7.583A pdb=" N MET E1100 " --> pdb=" O GLY E1126 " (cutoff:3.500A) removed outlier: 4.363A pdb=" N GLY E1126 " --> pdb=" O MET E1100 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL E1123 " --> pdb=" O TRP E1132 " (cutoff:3.500A) removed outlier: 4.807A pdb=" N GLY E1129 " --> pdb=" O PHE E1139 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'E' and resid 1158 through 1164 removed outlier: 4.354A pdb=" N ASP E1147 " --> pdb=" O ALA E1094 " (cutoff:3.500A) removed outlier: 6.545A pdb=" N GLY E1086 " --> pdb=" O LEU E1155 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N VAL E1199 " --> pdb=" O VAL E1095 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'E' and resid 2775 through 2778 removed outlier: 3.732A pdb=" N GLY E2778 " --> pdb=" O HIS E2788 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'E' and resid 4177 through 4184 removed outlier: 5.538A pdb=" N TYR E4177 " --> pdb=" O ILE E4197 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'E' and resid 4580 through 4584 removed outlier: 3.804A pdb=" N TYR E4630 " --> pdb=" O LYS E4581 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'I' and resid 47 through 52 removed outlier: 4.889A pdb=" N LYS I 34 " --> pdb=" O THR I 52 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'I' and resid 67 through 70 removed outlier: 6.776A pdb=" N LEU I 108 " --> pdb=" O GLU I 70 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'I' and resid 118 through 122 No H-bonds generated for sheet with id= 45 Processing sheet with id= 46, first strand: chain 'I' and resid 149 through 152 Processing sheet with id= 47, first strand: chain 'I' and resid 230 through 233 No H-bonds generated for sheet with id= 47 Processing sheet with id= 48, first strand: chain 'I' and resid 280 through 284 removed outlier: 3.561A pdb=" N LEU I 262 " --> pdb=" O HIS I 218 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N HIS I 218 " --> pdb=" O LEU I 262 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'I' and resid 314 through 317 removed outlier: 3.541A pdb=" N PHE I 347 " --> pdb=" O ARG I 317 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'I' and resid 356 through 361 removed outlier: 6.978A pdb=" N LYS I 375 " --> pdb=" O ALA I 360 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'I' and resid 634 through 639 removed outlier: 5.046A pdb=" N TRP I1626 " --> pdb=" O PHE I 791 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N PHE I 791 " --> pdb=" O TRP I1626 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N CYS I1630 " --> pdb=" O VAL I 787 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'I' and resid 660 through 669 removed outlier: 8.065A pdb=" N GLY I 660 " --> pdb=" O LEU I 750 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N VAL I 666 " --> pdb=" O VAL I 744 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N VAL I 744 " --> pdb=" O VAL I 666 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N ASP I 742 " --> pdb=" O VAL I 668 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'I' and resid 714 through 717 Processing sheet with id= 54, first strand: chain 'I' and resid 719 through 723 removed outlier: 7.211A pdb=" N LEU I 719 " --> pdb=" O VAL I 730 " (cutoff:3.500A) removed outlier: 4.541A pdb=" N VAL I 730 " --> pdb=" O LEU I 719 " (cutoff:3.500A) removed outlier: 4.478A pdb=" N ARG I 728 " --> pdb=" O LEU I 721 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N THR I 723 " --> pdb=" O VAL I 726 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'I' and resid 891 through 894 removed outlier: 3.854A pdb=" N GLY I 894 " --> pdb=" O HIS I 904 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'I' and resid 938 through 941 Processing sheet with id= 57, first strand: chain 'I' and resid 1072 through 1076 removed outlier: 3.700A pdb=" N ARG I1101 " --> pdb=" O SER I1193 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N GLU I1099 " --> pdb=" O GLY I1195 " (cutoff:3.500A) removed outlier: 7.582A pdb=" N MET I1100 " --> pdb=" O GLY I1126 " (cutoff:3.500A) removed outlier: 4.364A pdb=" N GLY I1126 " --> pdb=" O MET I1100 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL I1123 " --> pdb=" O TRP I1132 " (cutoff:3.500A) removed outlier: 4.808A pdb=" N GLY I1129 " --> pdb=" O PHE I1139 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'I' and resid 1158 through 1164 removed outlier: 4.354A pdb=" N ASP I1147 " --> pdb=" O ALA I1094 " (cutoff:3.500A) removed outlier: 6.546A pdb=" N GLY I1086 " --> pdb=" O LEU I1155 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N VAL I1199 " --> pdb=" O VAL I1095 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'I' and resid 2775 through 2778 removed outlier: 3.733A pdb=" N GLY I2778 " --> pdb=" O HIS I2788 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'I' and resid 4177 through 4184 removed outlier: 5.539A pdb=" N TYR I4177 " --> pdb=" O ILE I4197 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'I' and resid 4580 through 4584 removed outlier: 3.803A pdb=" N TYR I4630 " --> pdb=" O LYS I4581 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'G' and resid 47 through 52 removed outlier: 4.889A pdb=" N LYS G 34 " --> pdb=" O THR G 52 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'G' and resid 67 through 70 removed outlier: 6.776A pdb=" N LEU G 108 " --> pdb=" O GLU G 70 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'G' and resid 118 through 122 No H-bonds generated for sheet with id= 64 Processing sheet with id= 65, first strand: chain 'G' and resid 149 through 152 Processing sheet with id= 66, first strand: chain 'G' and resid 230 through 233 No H-bonds generated for sheet with id= 66 Processing sheet with id= 67, first strand: chain 'G' and resid 280 through 284 removed outlier: 3.561A pdb=" N LEU G 262 " --> pdb=" O HIS G 218 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N HIS G 218 " --> pdb=" O LEU G 262 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'G' and resid 314 through 317 removed outlier: 3.541A pdb=" N PHE G 347 " --> pdb=" O ARG G 317 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'G' and resid 356 through 361 removed outlier: 6.978A pdb=" N LYS G 375 " --> pdb=" O ALA G 360 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'G' and resid 634 through 639 removed outlier: 5.046A pdb=" N TRP G1626 " --> pdb=" O PHE G 791 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N PHE G 791 " --> pdb=" O TRP G1626 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N CYS G1630 " --> pdb=" O VAL G 787 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'G' and resid 660 through 669 removed outlier: 8.064A pdb=" N GLY G 660 " --> pdb=" O LEU G 750 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N VAL G 666 " --> pdb=" O VAL G 744 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N VAL G 744 " --> pdb=" O VAL G 666 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N ASP G 742 " --> pdb=" O VAL G 668 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'G' and resid 714 through 717 Processing sheet with id= 73, first strand: chain 'G' and resid 719 through 723 removed outlier: 7.211A pdb=" N LEU G 719 " --> pdb=" O VAL G 730 " (cutoff:3.500A) removed outlier: 4.541A pdb=" N VAL G 730 " --> pdb=" O LEU G 719 " (cutoff:3.500A) removed outlier: 4.477A pdb=" N ARG G 728 " --> pdb=" O LEU G 721 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N THR G 723 " --> pdb=" O VAL G 726 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'G' and resid 891 through 894 removed outlier: 3.853A pdb=" N GLY G 894 " --> pdb=" O HIS G 904 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'G' and resid 938 through 941 Processing sheet with id= 76, first strand: chain 'G' and resid 1072 through 1076 removed outlier: 3.700A pdb=" N ARG G1101 " --> pdb=" O SER G1193 " (cutoff:3.500A) removed outlier: 6.817A pdb=" N GLU G1099 " --> pdb=" O GLY G1195 " (cutoff:3.500A) removed outlier: 7.583A pdb=" N MET G1100 " --> pdb=" O GLY G1126 " (cutoff:3.500A) removed outlier: 4.364A pdb=" N GLY G1126 " --> pdb=" O MET G1100 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL G1123 " --> pdb=" O TRP G1132 " (cutoff:3.500A) removed outlier: 4.808A pdb=" N GLY G1129 " --> pdb=" O PHE G1139 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'G' and resid 1158 through 1164 removed outlier: 4.355A pdb=" N ASP G1147 " --> pdb=" O ALA G1094 " (cutoff:3.500A) removed outlier: 6.546A pdb=" N GLY G1086 " --> pdb=" O LEU G1155 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N VAL G1199 " --> pdb=" O VAL G1095 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'G' and resid 2775 through 2778 removed outlier: 3.733A pdb=" N GLY G2778 " --> pdb=" O HIS G2788 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain 'G' and resid 4177 through 4184 removed outlier: 5.539A pdb=" N TYR G4177 " --> pdb=" O ILE G4197 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 'G' and resid 4580 through 4584 removed outlier: 3.804A pdb=" N TYR G4630 " --> pdb=" O LYS G4581 " (cutoff:3.500A) 3972 hydrogen bonds defined for protein. 11808 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: 67.49 Time building geometry restraints manager: 37.87 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: 20764 1.31 - 1.44: 31376 1.44 - 1.56: 70540 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 1.466 -0.078 1.00e-02 1.00e+04 6.06e+01 bond pdb=" C4 ATP B5101 " pdb=" C5 ATP B5101 " ideal model delta sigma weight residual 1.388 1.466 -0.078 1.00e-02 1.00e+04 6.06e+01 bond pdb=" C4 ATP G5101 " pdb=" C5 ATP G5101 " ideal model delta sigma weight residual 1.388 1.465 -0.077 1.00e-02 1.00e+04 6.00e+01 bond pdb=" C4 ATP E5101 " pdb=" C5 ATP E5101 " ideal model delta sigma weight residual 1.388 1.465 -0.077 1.00e-02 1.00e+04 5.92e+01 bond pdb=" C5 ATP G5101 " pdb=" C6 ATP G5101 " ideal model delta sigma weight residual 1.409 1.475 -0.066 1.00e-02 1.00e+04 4.31e+01 ... (remaining 123715 not shown) Histogram of bond angle deviations from ideal: 96.14 - 104.87: 2304 104.87 - 113.60: 69735 113.60 - 122.33: 75151 122.33 - 131.05: 20974 131.05 - 139.78: 572 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 139.87 121.16 18.71 1.00e+00 1.00e+00 3.50e+02 angle pdb=" PB ATP I5101 " pdb=" O3B ATP I5101 " pdb=" PG ATP I5101 " ideal model delta sigma weight residual 139.87 121.16 18.71 1.00e+00 1.00e+00 3.50e+02 angle pdb=" PB ATP E5101 " pdb=" O3B ATP E5101 " pdb=" PG ATP E5101 " ideal model delta sigma weight residual 139.87 121.17 18.70 1.00e+00 1.00e+00 3.50e+02 angle pdb=" PB ATP G5101 " pdb=" O3B ATP G5101 " pdb=" PG ATP G5101 " ideal model delta sigma weight residual 139.87 121.18 18.69 1.00e+00 1.00e+00 3.49e+02 angle pdb=" PA ATP G5101 " pdb=" O3A ATP G5101 " pdb=" PB ATP G5101 " ideal model delta sigma weight residual 136.83 121.58 15.25 1.00e+00 1.00e+00 2.33e+02 ... (remaining 168731 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.23: 71205 17.23 - 34.45: 2107 34.45 - 51.68: 428 51.68 - 68.90: 24 68.90 - 86.13: 104 Dihedral angle restraints: 73868 sinusoidal: 23792 harmonic: 50076 Sorted by residual: dihedral pdb=" CA LEU G2472 " pdb=" C LEU G2472 " pdb=" N PRO G2473 " pdb=" CA PRO G2473 " ideal model delta harmonic sigma weight residual 180.00 -124.80 -55.20 0 5.00e+00 4.00e-02 1.22e+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 -124.80 -55.20 0 5.00e+00 4.00e-02 1.22e+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 -124.81 -55.19 0 5.00e+00 4.00e-02 1.22e+02 ... (remaining 73865 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.072: 17477 0.072 - 0.145: 1977 0.145 - 0.217: 197 0.217 - 0.289: 41 0.289 - 0.362: 28 Chirality restraints: 19720 Sorted by residual: chirality pdb=" CB VAL I4666 " pdb=" CA VAL I4666 " pdb=" CG1 VAL I4666 " pdb=" CG2 VAL I4666 " both_signs ideal model delta sigma weight residual False -2.63 -2.27 -0.36 2.00e-01 2.50e+01 3.27e+00 chirality pdb=" CB VAL B4666 " pdb=" CA VAL B4666 " pdb=" CG1 VAL B4666 " pdb=" CG2 VAL B4666 " both_signs ideal model delta sigma weight residual False -2.63 -2.27 -0.36 2.00e-01 2.50e+01 3.27e+00 chirality pdb=" CB VAL G4666 " pdb=" CA VAL G4666 " pdb=" CG1 VAL G4666 " pdb=" CG2 VAL G4666 " both_signs ideal model delta sigma weight residual False -2.63 -2.27 -0.36 2.00e-01 2.50e+01 3.27e+00 ... (remaining 19717 not shown) Planarity restraints: 22200 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C TRP E2807 " -0.068 5.00e-02 4.00e+02 1.02e-01 1.68e+01 pdb=" N PRO E2808 " 0.177 5.00e-02 4.00e+02 pdb=" CA PRO E2808 " -0.054 5.00e-02 4.00e+02 pdb=" CD PRO E2808 " -0.056 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C TRP B2807 " 0.068 5.00e-02 4.00e+02 1.02e-01 1.68e+01 pdb=" N PRO B2808 " -0.177 5.00e-02 4.00e+02 pdb=" CA PRO B2808 " 0.053 5.00e-02 4.00e+02 pdb=" CD PRO B2808 " 0.056 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C TRP G2807 " -0.068 5.00e-02 4.00e+02 1.02e-01 1.67e+01 pdb=" N PRO G2808 " 0.177 5.00e-02 4.00e+02 pdb=" CA PRO G2808 " -0.053 5.00e-02 4.00e+02 pdb=" CD PRO G2808 " -0.056 5.00e-02 4.00e+02 ... (remaining 22197 not shown) Histogram of nonbonded interaction distances: 1.37 - 2.08: 20 2.08 - 2.78: 31075 2.78 - 3.49: 159207 3.49 - 4.19: 273936 4.19 - 4.90: 449037 Nonbonded interactions: 913275 Sorted by model distance: nonbonded pdb=" O UNK G3557 " pdb=" CB UNK G3561 " model vdw 1.373 3.440 nonbonded pdb=" O UNK B3557 " pdb=" CB UNK B3561 " 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 G1487 " pdb=" CB UNK G1551 " model vdw 1.374 3.440 ... (remaining 913270 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: 2.320 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.540 Construct map_model_manager: 0.090 Extract box with map and model: 18.130 Check model and map are aligned: 1.360 Set scattering table: 0.860 Process input model: 290.470 Find NCS groups from input model: 6.520 Set up NCS constraints: 0.650 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:2.220 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 323.180 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7945 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.078 123720 Z= 0.297 Angle : 0.915 18.709 168736 Z= 0.486 Chirality : 0.049 0.362 19720 Planarity : 0.007 0.102 22200 Dihedral : 10.030 86.130 41300 Min Nonbonded Distance : 1.373 Molprobity Statistics. All-atom Clashscore : 5.48 Ramachandran Plot: Outliers : 0.16 % Allowed : 10.36 % Favored : 89.47 % Rotamer: Outliers : 0.35 % Allowed : 2.73 % Favored : 96.92 % Cbeta Deviations : 0.02 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 3.66 % Twisted General : 0.38 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.88 (0.05), residues: 13356 helix: -3.68 (0.04), residues: 5512 sheet: -1.98 (0.15), residues: 1000 loop : -3.07 (0.07), residues: 6844 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.003 TRP E5019 HIS 0.012 0.002 HIS G5003 PHE 0.022 0.002 PHE I1748 TYR 0.029 0.002 TYR B1712 ARG 0.011 0.001 ARG I 392 *********************** 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 2252 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 2216 time to evaluate : 8.427 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 35 LYS cc_start: 0.8912 (mtpt) cc_final: 0.8632 (tttp) REVERT: F 100 ASP cc_start: 0.8491 (t0) cc_final: 0.7855 (t0) REVERT: A 35 LYS cc_start: 0.8835 (mtpt) cc_final: 0.8507 (tttp) REVERT: A 100 ASP cc_start: 0.8551 (t0) cc_final: 0.7998 (t0) REVERT: H 35 LYS cc_start: 0.8864 (mtpt) cc_final: 0.8518 (tttp) REVERT: H 49 ARG cc_start: 0.9011 (ptm160) cc_final: 0.8784 (mtm-85) REVERT: H 100 ASP cc_start: 0.8514 (t0) cc_final: 0.7977 (t0) REVERT: J 35 LYS cc_start: 0.8839 (mtpt) cc_final: 0.8441 (tttp) REVERT: J 100 ASP cc_start: 0.8558 (t0) cc_final: 0.7992 (t0) REVERT: B 22 LEU cc_start: 0.9182 (mt) cc_final: 0.8923 (tp) REVERT: B 70 GLU cc_start: 0.8188 (mm-30) cc_final: 0.7811 (mm-30) REVERT: B 79 GLN cc_start: 0.9279 (tt0) cc_final: 0.8964 (tm-30) REVERT: B 196 MET cc_start: 0.8163 (mmp) cc_final: 0.7933 (mmm) REVERT: B 219 VAL cc_start: 0.8937 (t) cc_final: 0.8229 (t) REVERT: B 483 MET cc_start: 0.8594 (mmp) cc_final: 0.7591 (mmm) REVERT: B 636 ASN cc_start: 0.8713 (t0) cc_final: 0.8223 (p0) REVERT: B 1081 TYR cc_start: 0.8757 (m-80) cc_final: 0.8492 (m-80) REVERT: B 1152 MET cc_start: 0.7856 (mtt) cc_final: 0.7589 (mtm) REVERT: B 1600 LEU cc_start: 0.8955 (OUTLIER) cc_final: 0.8745 (pt) REVERT: B 1637 MET cc_start: 0.8240 (ptm) cc_final: 0.8010 (ptm) REVERT: B 1865 MET cc_start: 0.8154 (mpt) cc_final: 0.7951 (mmm) REVERT: B 1940 CYS cc_start: 0.9455 (m) cc_final: 0.9093 (t) REVERT: B 2116 LEU cc_start: 0.9754 (tp) cc_final: 0.9536 (tp) REVERT: B 2120 MET cc_start: 0.9190 (mtp) cc_final: 0.8717 (mtp) REVERT: B 2211 MET cc_start: 0.9014 (ttt) cc_final: 0.8608 (tmm) REVERT: B 2258 LEU cc_start: 0.9427 (tt) cc_final: 0.9140 (tt) REVERT: B 2290 LEU cc_start: 0.8583 (tp) cc_final: 0.7928 (tp) REVERT: B 2295 LEU cc_start: 0.9561 (mt) cc_final: 0.8989 (mt) REVERT: B 2423 MET cc_start: 0.9265 (ppp) cc_final: 0.8942 (ppp) REVERT: B 2816 MET cc_start: -0.2651 (mtp) cc_final: -0.2950 (ttm) REVERT: B 2874 MET cc_start: 0.1564 (mtp) cc_final: 0.0908 (tpt) REVERT: B 3663 LEU cc_start: 0.7577 (OUTLIER) cc_final: 0.6903 (mp) REVERT: B 3667 HIS cc_start: 0.7468 (t-90) cc_final: 0.7123 (t-170) REVERT: B 3757 GLU cc_start: 0.9161 (tp30) cc_final: 0.8714 (tm-30) REVERT: B 3758 MET cc_start: 0.9201 (mmm) cc_final: 0.8632 (mmm) REVERT: B 3778 MET cc_start: 0.9040 (ppp) cc_final: 0.8838 (ppp) REVERT: B 3805 LEU cc_start: 0.9429 (OUTLIER) cc_final: 0.9007 (pp) REVERT: B 3814 GLN cc_start: 0.9079 (tp-100) cc_final: 0.8877 (tp40) REVERT: B 3844 LEU cc_start: 0.9467 (mt) cc_final: 0.9087 (tt) REVERT: B 3875 MET cc_start: 0.9493 (mmm) cc_final: 0.9276 (mmm) REVERT: B 3959 LYS cc_start: 0.9187 (ttmt) cc_final: 0.8645 (tttm) REVERT: B 3965 LEU cc_start: 0.9698 (mt) cc_final: 0.9369 (tp) REVERT: B 4098 ASP cc_start: 0.8915 (t70) cc_final: 0.8359 (t0) REVERT: B 4120 ASN cc_start: 0.8736 (t160) cc_final: 0.8265 (p0) REVERT: B 4218 ILE cc_start: 0.9673 (mt) cc_final: 0.9322 (tt) REVERT: B 4219 PHE cc_start: 0.8432 (t80) cc_final: 0.7798 (t80) REVERT: B 4220 ASP cc_start: 0.9064 (m-30) cc_final: 0.8363 (m-30) REVERT: B 4230 LYS cc_start: 0.9005 (ttpt) cc_final: 0.8786 (ptpt) REVERT: B 4251 ILE cc_start: 0.9659 (pt) cc_final: 0.9173 (tp) REVERT: B 4682 GLU cc_start: 0.9139 (tp30) cc_final: 0.8771 (tm-30) REVERT: B 4743 MET cc_start: 0.8068 (mtm) cc_final: 0.7726 (mtt) REVERT: B 4769 MET cc_start: 0.6359 (ptm) cc_final: 0.5834 (tmm) REVERT: B 4796 MET cc_start: 0.9141 (ttt) cc_final: 0.8870 (ttt) REVERT: B 5036 LEU cc_start: 0.8124 (tp) cc_final: 0.7718 (tp) REVERT: E 22 LEU cc_start: 0.9203 (mt) cc_final: 0.8893 (tp) REVERT: E 70 GLU cc_start: 0.8190 (mm-30) cc_final: 0.7806 (mm-30) REVERT: E 79 GLN cc_start: 0.9279 (tt0) cc_final: 0.8974 (tm-30) REVERT: E 196 MET cc_start: 0.8064 (mmp) cc_final: 0.7734 (mmm) REVERT: E 219 VAL cc_start: 0.8987 (t) cc_final: 0.8242 (t) REVERT: E 483 MET cc_start: 0.8586 (mmp) cc_final: 0.7441 (mmm) REVERT: E 636 ASN cc_start: 0.8700 (t0) cc_final: 0.8228 (p0) REVERT: E 1081 TYR cc_start: 0.8740 (m-80) cc_final: 0.8410 (m-80) REVERT: E 1152 MET cc_start: 0.7853 (mtt) cc_final: 0.7594 (mtm) REVERT: E 1600 LEU cc_start: 0.8996 (OUTLIER) cc_final: 0.8771 (pt) REVERT: E 1940 CYS cc_start: 0.9494 (m) cc_final: 0.9127 (t) REVERT: E 2120 MET cc_start: 0.9165 (mtp) cc_final: 0.8699 (mtp) REVERT: E 2211 MET cc_start: 0.9012 (ttt) cc_final: 0.8575 (tmm) REVERT: E 2258 LEU cc_start: 0.9434 (tt) cc_final: 0.9175 (tt) REVERT: E 2290 LEU cc_start: 0.8660 (tp) cc_final: 0.8072 (tp) REVERT: E 2295 LEU cc_start: 0.9545 (mt) cc_final: 0.8989 (mt) REVERT: E 2347 GLU cc_start: 0.8415 (pp20) cc_final: 0.8027 (pm20) REVERT: E 2816 MET cc_start: -0.2470 (mtp) cc_final: -0.2730 (ttm) REVERT: E 2874 MET cc_start: 0.1596 (mtp) cc_final: 0.0886 (tpt) REVERT: E 3663 LEU cc_start: 0.7634 (OUTLIER) cc_final: 0.6953 (mp) REVERT: E 3667 HIS cc_start: 0.7521 (t-90) cc_final: 0.7224 (t-170) REVERT: E 3757 GLU cc_start: 0.9128 (tp30) cc_final: 0.8352 (tp30) REVERT: E 3768 SER cc_start: 0.8397 (m) cc_final: 0.7834 (p) REVERT: E 3778 MET cc_start: 0.9009 (ppp) cc_final: 0.8804 (ppp) REVERT: E 3805 LEU cc_start: 0.9434 (OUTLIER) cc_final: 0.9038 (pp) REVERT: E 3875 MET cc_start: 0.9475 (mmm) cc_final: 0.9248 (mmm) REVERT: E 3897 ASN cc_start: 0.8121 (t0) cc_final: 0.7921 (p0) REVERT: E 3915 ILE cc_start: 0.9496 (mt) cc_final: 0.9206 (tt) REVERT: E 3959 LYS cc_start: 0.9165 (ttmt) cc_final: 0.8626 (tttm) REVERT: E 3965 LEU cc_start: 0.9696 (mt) cc_final: 0.9431 (tp) REVERT: E 4098 ASP cc_start: 0.8917 (t70) cc_final: 0.8364 (t0) REVERT: E 4120 ASN cc_start: 0.9001 (t160) cc_final: 0.8485 (p0) REVERT: E 4208 PRO cc_start: 0.8705 (Cg_exo) cc_final: 0.8286 (Cg_endo) REVERT: E 4218 ILE cc_start: 0.9682 (mt) cc_final: 0.9425 (tt) REVERT: E 4220 ASP cc_start: 0.9048 (m-30) cc_final: 0.8367 (m-30) REVERT: E 4230 LYS cc_start: 0.8957 (ttpt) cc_final: 0.8744 (ptpt) REVERT: E 4250 GLN cc_start: 0.8864 (mt0) cc_final: 0.8100 (mt0) REVERT: E 4251 ILE cc_start: 0.9650 (pt) cc_final: 0.9146 (tp) REVERT: E 4682 GLU cc_start: 0.9168 (tp30) cc_final: 0.8869 (tm-30) REVERT: E 4741 LEU cc_start: 0.9588 (mt) cc_final: 0.9377 (mp) REVERT: E 4743 MET cc_start: 0.8106 (mtm) cc_final: 0.7781 (mtt) REVERT: E 4769 MET cc_start: 0.6605 (ptm) cc_final: 0.6010 (tmm) REVERT: E 4796 MET cc_start: 0.9150 (ttt) cc_final: 0.8872 (ttt) REVERT: E 5036 LEU cc_start: 0.8046 (tp) cc_final: 0.7532 (tp) REVERT: I 22 LEU cc_start: 0.9209 (mt) cc_final: 0.8924 (tp) REVERT: I 70 GLU cc_start: 0.8223 (mm-30) cc_final: 0.7812 (mm-30) REVERT: I 79 GLN cc_start: 0.9292 (tt0) cc_final: 0.8967 (tm-30) REVERT: I 196 MET cc_start: 0.8061 (mmp) cc_final: 0.7827 (mmm) REVERT: I 219 VAL cc_start: 0.8945 (t) cc_final: 0.8215 (t) REVERT: I 483 MET cc_start: 0.8468 (mmp) cc_final: 0.7324 (mmm) REVERT: I 636 ASN cc_start: 0.8900 (t0) cc_final: 0.8244 (p0) REVERT: I 1081 TYR cc_start: 0.8769 (m-80) cc_final: 0.8511 (m-80) REVERT: I 1152 MET cc_start: 0.7912 (mtt) cc_final: 0.7664 (mtm) REVERT: I 1865 MET cc_start: 0.8268 (mpt) cc_final: 0.8042 (mmm) REVERT: I 1940 CYS cc_start: 0.9522 (m) cc_final: 0.9131 (t) REVERT: I 2116 LEU cc_start: 0.9752 (tp) cc_final: 0.9533 (tp) REVERT: I 2120 MET cc_start: 0.9211 (mtp) cc_final: 0.8728 (mtp) REVERT: I 2153 MET cc_start: 0.9455 (mmm) cc_final: 0.9253 (mmm) REVERT: I 2211 MET cc_start: 0.9021 (ttt) cc_final: 0.8603 (tmm) REVERT: I 2258 LEU cc_start: 0.9436 (tt) cc_final: 0.9178 (tt) REVERT: I 2290 LEU cc_start: 0.8637 (tp) cc_final: 0.7989 (tp) REVERT: I 2295 LEU cc_start: 0.9560 (mt) cc_final: 0.8981 (mt) REVERT: I 2423 MET cc_start: 0.9256 (ppp) cc_final: 0.8858 (ppp) REVERT: I 2874 MET cc_start: 0.1607 (mtp) cc_final: 0.0701 (tpt) REVERT: I 3663 LEU cc_start: 0.7690 (OUTLIER) cc_final: 0.7096 (mp) REVERT: I 3667 HIS cc_start: 0.7568 (t-90) cc_final: 0.7199 (t-170) REVERT: I 3757 GLU cc_start: 0.9106 (tp30) cc_final: 0.8718 (tm-30) REVERT: I 3758 MET cc_start: 0.9216 (mmm) cc_final: 0.8701 (mmm) REVERT: I 3778 MET cc_start: 0.8986 (ppp) cc_final: 0.8735 (ppp) REVERT: I 3805 LEU cc_start: 0.9414 (OUTLIER) cc_final: 0.9006 (pp) REVERT: I 3844 LEU cc_start: 0.9443 (mt) cc_final: 0.9071 (tt) REVERT: I 3875 MET cc_start: 0.9523 (mmm) cc_final: 0.9312 (mmm) REVERT: I 3959 LYS cc_start: 0.9211 (ttmt) cc_final: 0.8696 (tttm) REVERT: I 3965 LEU cc_start: 0.9698 (mt) cc_final: 0.9362 (tp) REVERT: I 4098 ASP cc_start: 0.8909 (t70) cc_final: 0.8358 (t0) REVERT: I 4120 ASN cc_start: 0.8727 (t160) cc_final: 0.8240 (p0) REVERT: I 4146 LEU cc_start: 0.9553 (tp) cc_final: 0.9345 (tt) REVERT: I 4218 ILE cc_start: 0.9678 (mt) cc_final: 0.9322 (tt) REVERT: I 4219 PHE cc_start: 0.8452 (t80) cc_final: 0.7793 (t80) REVERT: I 4220 ASP cc_start: 0.9047 (m-30) cc_final: 0.8410 (m-30) REVERT: I 4230 LYS cc_start: 0.8972 (ttpt) cc_final: 0.8767 (ptpt) REVERT: I 4251 ILE cc_start: 0.9641 (pt) cc_final: 0.9109 (tp) REVERT: I 4682 GLU cc_start: 0.9160 (tp30) cc_final: 0.8788 (tm-30) REVERT: I 4686 LEU cc_start: 0.8710 (tp) cc_final: 0.8294 (tp) REVERT: I 4743 MET cc_start: 0.8085 (mtm) cc_final: 0.7764 (mtt) REVERT: I 4769 MET cc_start: 0.6334 (ptm) cc_final: 0.5792 (tmm) REVERT: I 4796 MET cc_start: 0.9124 (ttt) cc_final: 0.8903 (ttt) REVERT: I 4929 LEU cc_start: 0.9543 (mm) cc_final: 0.9261 (mm) REVERT: I 5013 MET cc_start: 0.8987 (mtp) cc_final: 0.8763 (ttm) REVERT: I 5036 LEU cc_start: 0.8098 (tp) cc_final: 0.7556 (tp) REVERT: G 22 LEU cc_start: 0.9184 (mt) cc_final: 0.8933 (tp) REVERT: G 70 GLU cc_start: 0.8179 (mm-30) cc_final: 0.7779 (mm-30) REVERT: G 79 GLN cc_start: 0.9289 (tt0) cc_final: 0.8972 (tm-30) REVERT: G 196 MET cc_start: 0.8177 (mmp) cc_final: 0.7970 (mmm) REVERT: G 219 VAL cc_start: 0.8941 (t) cc_final: 0.8215 (t) REVERT: G 483 MET cc_start: 0.8651 (mmp) cc_final: 0.7634 (mmm) REVERT: G 636 ASN cc_start: 0.8732 (t0) cc_final: 0.8389 (p0) REVERT: G 1081 TYR cc_start: 0.8746 (m-80) cc_final: 0.8490 (m-80) REVERT: G 1152 MET cc_start: 0.7989 (mtt) cc_final: 0.7774 (mtm) REVERT: G 1940 CYS cc_start: 0.9485 (m) cc_final: 0.9084 (t) REVERT: G 2120 MET cc_start: 0.9203 (mtp) cc_final: 0.8855 (mtp) REVERT: G 2208 MET cc_start: 0.9361 (mtp) cc_final: 0.9076 (ttp) REVERT: G 2211 MET cc_start: 0.9000 (ttt) cc_final: 0.8732 (tmm) REVERT: G 2258 LEU cc_start: 0.9449 (tt) cc_final: 0.9174 (tt) REVERT: G 2290 LEU cc_start: 0.8552 (tp) cc_final: 0.7987 (tp) REVERT: G 2295 LEU cc_start: 0.9567 (mt) cc_final: 0.8933 (mt) REVERT: G 2347 GLU cc_start: 0.8520 (pp20) cc_final: 0.8195 (pm20) REVERT: G 2355 ARG cc_start: 0.9284 (mtm180) cc_final: 0.8824 (ttm110) REVERT: G 2790 MET cc_start: 0.0522 (mtp) cc_final: 0.0262 (mtp) REVERT: G 2874 MET cc_start: 0.1237 (mtp) cc_final: 0.0930 (tpt) REVERT: G 3663 LEU cc_start: 0.8354 (OUTLIER) cc_final: 0.7503 (mp) REVERT: G 3731 LYS cc_start: 0.9402 (mtpp) cc_final: 0.9111 (ttmm) REVERT: G 3757 GLU cc_start: 0.9078 (tp30) cc_final: 0.8429 (tm-30) REVERT: G 3758 MET cc_start: 0.9242 (mmm) cc_final: 0.8951 (mmm) REVERT: G 3768 SER cc_start: 0.8432 (m) cc_final: 0.7857 (p) REVERT: G 3778 MET cc_start: 0.8978 (ppp) cc_final: 0.8742 (ppp) REVERT: G 3805 LEU cc_start: 0.9414 (OUTLIER) cc_final: 0.9082 (pp) REVERT: G 3844 LEU cc_start: 0.9481 (mt) cc_final: 0.9016 (tt) REVERT: G 3875 MET cc_start: 0.9386 (mmm) cc_final: 0.9142 (mmm) REVERT: G 3915 ILE cc_start: 0.9529 (mt) cc_final: 0.9219 (tt) REVERT: G 3959 LYS cc_start: 0.9247 (ttmt) cc_final: 0.8746 (tttm) REVERT: G 3965 LEU cc_start: 0.9696 (mt) cc_final: 0.9379 (tp) REVERT: G 4098 ASP cc_start: 0.8870 (t70) cc_final: 0.8289 (t0) REVERT: G 4120 ASN cc_start: 0.8800 (t160) cc_final: 0.8347 (p0) REVERT: G 4168 GLU cc_start: 0.8307 (tp30) cc_final: 0.8090 (tp30) REVERT: G 4218 ILE cc_start: 0.9693 (mt) cc_final: 0.9435 (tt) REVERT: G 4219 PHE cc_start: 0.8488 (t80) cc_final: 0.7628 (t80) REVERT: G 4230 LYS cc_start: 0.9041 (ttpt) cc_final: 0.8742 (ptpt) REVERT: G 4250 GLN cc_start: 0.8869 (mt0) cc_final: 0.8480 (mt0) REVERT: G 4251 ILE cc_start: 0.9633 (pt) cc_final: 0.9120 (tp) REVERT: G 4682 GLU cc_start: 0.9161 (tp30) cc_final: 0.8774 (tm-30) REVERT: G 4743 MET cc_start: 0.8084 (mtm) cc_final: 0.7715 (mtt) REVERT: G 4769 MET cc_start: 0.6701 (ptm) cc_final: 0.6069 (tmm) REVERT: G 4796 MET cc_start: 0.9210 (ttt) cc_final: 0.8889 (ttt) REVERT: G 4929 LEU cc_start: 0.9525 (mm) cc_final: 0.9236 (mm) REVERT: G 5013 MET cc_start: 0.9022 (mtp) cc_final: 0.8814 (ttm) REVERT: G 5036 LEU cc_start: 0.8076 (tp) cc_final: 0.7528 (tp) outliers start: 36 outliers final: 12 residues processed: 2248 average time/residue: 1.0368 time to fit residues: 4034.4629 Evaluate side-chains 1192 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 1170 time to evaluate : 9.383 ------------------------------------------------------------------------------- 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: 10.0000 chunk 30 optimal weight: 20.0000 chunk 16 optimal weight: 10.0000 chunk 10 optimal weight: 20.0000 chunk 20 optimal weight: 20.0000 chunk 31 optimal weight: 20.0000 chunk 12 optimal weight: 30.0000 chunk 19 optimal weight: 3.9990 chunk 23 optimal weight: 9.9990 chunk 36 optimal weight: 6.9990 chunk 11 optimal weight: 20.0000 overall best weight: 8.1994 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 25 HIS F 32 ASN F 43 ASN F 87 HIS A 25 HIS A 32 ASN A 43 ASN A 87 HIS H 25 HIS H 32 ASN H 43 ASN H 87 HIS J 25 HIS J 32 ASN J 43 ASN J 87 HIS B 57 ASN ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 284 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 413 GLN ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 495 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 520 ASN B 921 ASN ** B1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1598 GLN B1679 ASN B1688 HIS B1691 GLN B1693 GLN B1702 HIS ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1775 HIS B1972 ASN ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3700 GLN B3766 GLN B3781 GLN B3809 ASN B3830 GLN ** B3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3960 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3994 HIS B4054 ASN B4142 ASN ** B4153 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B4223 ASN ** B4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4803 HIS ** B4806 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4886 HIS ** B4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B5003 HIS E 57 ASN ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 284 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 413 GLN ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 495 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1598 GLN E1679 ASN E1688 HIS E1691 GLN E1693 GLN E1702 HIS ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1775 HIS E1972 ASN ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3700 GLN E3766 GLN E3781 GLN E3809 ASN E3830 GLN ** E3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3960 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3994 HIS E4054 ASN E4142 ASN E4153 HIS ** E4223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E4803 HIS ** E4806 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E4886 HIS ** E4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E5003 HIS I 57 ASN ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 284 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 413 GLN ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 495 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 520 ASN I1598 GLN ** I1679 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I1688 HIS I1691 GLN I1693 GLN I1702 HIS ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1775 HIS I1972 ASN ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I3700 GLN I3766 GLN I3781 GLN I3809 ASN I3830 GLN ** I3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3960 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I3994 HIS I4054 ASN I4142 ASN ** I4153 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I4223 ASN I4803 HIS ** I4806 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I4886 HIS ** I4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I5003 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 57 ASN ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 284 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 413 GLN ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 495 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 520 ASN G1598 GLN G1679 ASN G1688 HIS G1691 GLN G1693 GLN G1702 HIS ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1775 HIS G1972 ASN ** G2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G3667 HIS G3700 GLN G3766 GLN G3781 GLN G3809 ASN G3830 GLN ** G3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3960 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G3994 HIS G4054 ASN G4142 ASN ** G4153 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4806 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4886 HIS ** G4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G5003 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 104 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8145 moved from start: 0.2997 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.116 123720 Z= 0.489 Angle : 0.896 11.985 168736 Z= 0.464 Chirality : 0.044 0.235 19720 Planarity : 0.006 0.092 22200 Dihedral : 7.220 88.027 18292 Min Nonbonded Distance : 1.981 Molprobity Statistics. All-atom Clashscore : 18.63 Ramachandran Plot: Outliers : 0.20 % Allowed : 11.45 % Favored : 88.35 % Rotamer: Outliers : 0.04 % Allowed : 3.15 % Favored : 96.81 % 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: -3.01 (0.07), residues: 13356 helix: -1.23 (0.06), residues: 5912 sheet: -2.12 (0.14), residues: 1172 loop : -2.74 (0.08), residues: 6272 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.003 TRP G 356 HIS 0.014 0.002 HIS B 98 PHE 0.033 0.003 PHE E2235 TYR 0.051 0.003 TYR E1712 ARG 0.032 0.001 ARG I1076 *********************** 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 1229 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 1225 time to evaluate : 9.428 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: B 22 LEU cc_start: 0.9206 (mt) cc_final: 0.8894 (tp) REVERT: B 79 GLN cc_start: 0.9341 (tt0) cc_final: 0.9061 (tm-30) REVERT: B 177 GLU cc_start: 0.9101 (mt-10) cc_final: 0.8573 (tm-30) REVERT: B 403 MET cc_start: 0.9384 (mmm) cc_final: 0.8889 (mmt) REVERT: B 483 MET cc_start: 0.8601 (mmp) cc_final: 0.8326 (mmm) REVERT: B 757 PHE cc_start: 0.7314 (m-10) cc_final: 0.6823 (m-10) REVERT: B 960 MET cc_start: 0.8482 (mtm) cc_final: 0.8200 (mtt) REVERT: B 961 MET cc_start: 0.7263 (mmp) cc_final: 0.6968 (mmm) REVERT: B 1081 TYR cc_start: 0.8994 (m-80) cc_final: 0.8653 (m-80) REVERT: B 1100 MET cc_start: 0.7818 (ptp) cc_final: 0.7568 (ptp) REVERT: B 1251 GLU cc_start: 0.8911 (tm-30) cc_final: 0.8706 (tm-30) REVERT: B 1637 MET cc_start: 0.8262 (ptm) cc_final: 0.7969 (ptm) REVERT: B 1730 MET cc_start: 0.8601 (ptm) cc_final: 0.8099 (tmm) REVERT: B 2250 MET cc_start: 0.9327 (mmm) cc_final: 0.8768 (tpt) REVERT: B 2252 ASP cc_start: 0.9408 (m-30) cc_final: 0.9075 (m-30) REVERT: B 2295 LEU cc_start: 0.9580 (mt) cc_final: 0.9309 (mt) REVERT: B 2423 MET cc_start: 0.9316 (ppp) cc_final: 0.9028 (ppp) REVERT: B 2757 LYS cc_start: 0.5974 (mttt) cc_final: 0.5752 (tttm) REVERT: B 2874 MET cc_start: 0.1927 (mtp) cc_final: 0.1353 (mmm) REVERT: B 3663 LEU cc_start: 0.8314 (OUTLIER) cc_final: 0.8023 (mt) REVERT: B 3729 MET cc_start: 0.9403 (mtm) cc_final: 0.9069 (mtm) REVERT: B 3768 SER cc_start: 0.8832 (m) cc_final: 0.8411 (p) REVERT: B 3778 MET cc_start: 0.9038 (ppp) cc_final: 0.8757 (ppp) REVERT: B 3875 MET cc_start: 0.9313 (mmm) cc_final: 0.9024 (mmm) REVERT: B 3928 GLU cc_start: 0.9330 (tt0) cc_final: 0.8467 (tp30) REVERT: B 3932 ASP cc_start: 0.9161 (m-30) cc_final: 0.8637 (m-30) REVERT: B 3965 LEU cc_start: 0.9708 (mt) cc_final: 0.9467 (tp) REVERT: B 4000 MET cc_start: 0.8667 (ttp) cc_final: 0.8449 (ttm) REVERT: B 4026 MET cc_start: 0.8905 (tmm) cc_final: 0.8699 (tmm) REVERT: B 4044 MET cc_start: 0.9457 (mtp) cc_final: 0.9174 (mtp) REVERT: B 4120 ASN cc_start: 0.8847 (t0) cc_final: 0.8307 (p0) REVERT: B 4207 MET cc_start: 0.8731 (tpp) cc_final: 0.8265 (tpp) REVERT: B 4231 MET cc_start: 0.9186 (mmm) cc_final: 0.8814 (mmt) REVERT: B 4743 MET cc_start: 0.8545 (mtm) cc_final: 0.8122 (mtt) REVERT: B 4815 ASP cc_start: 0.7792 (m-30) cc_final: 0.7442 (m-30) REVERT: B 4981 GLU cc_start: 0.8772 (mp0) cc_final: 0.8535 (mp0) REVERT: B 5036 LEU cc_start: 0.8517 (tp) cc_final: 0.8145 (tp) REVERT: E 22 LEU cc_start: 0.9205 (mt) cc_final: 0.8895 (tp) REVERT: E 79 GLN cc_start: 0.9320 (tt0) cc_final: 0.9061 (tm-30) REVERT: E 177 GLU cc_start: 0.9122 (mt-10) cc_final: 0.8634 (tm-30) REVERT: E 343 GLU cc_start: 0.8351 (mt-10) cc_final: 0.8124 (mp0) REVERT: E 483 MET cc_start: 0.8632 (mmp) cc_final: 0.8354 (mmm) REVERT: E 619 ASP cc_start: 0.9386 (p0) cc_final: 0.9164 (m-30) REVERT: E 757 PHE cc_start: 0.7349 (m-10) cc_final: 0.6922 (m-80) REVERT: E 960 MET cc_start: 0.8469 (mtm) cc_final: 0.8189 (mtt) REVERT: E 961 MET cc_start: 0.7307 (mmp) cc_final: 0.6999 (mmm) REVERT: E 1081 TYR cc_start: 0.8968 (m-80) cc_final: 0.8604 (m-80) REVERT: E 1730 MET cc_start: 0.8639 (ptm) cc_final: 0.8185 (tmm) REVERT: E 2252 ASP cc_start: 0.9320 (m-30) cc_final: 0.9048 (m-30) REVERT: E 2295 LEU cc_start: 0.9569 (mt) cc_final: 0.9304 (mt) REVERT: E 2347 GLU cc_start: 0.8427 (pp20) cc_final: 0.7894 (pm20) REVERT: E 2757 LYS cc_start: 0.5988 (mttt) cc_final: 0.5776 (tttm) REVERT: E 2874 MET cc_start: 0.1999 (mtp) cc_final: 0.1394 (mmm) REVERT: E 3663 LEU cc_start: 0.8282 (OUTLIER) cc_final: 0.8018 (mt) REVERT: E 3729 MET cc_start: 0.9404 (mtm) cc_final: 0.9075 (mtm) REVERT: E 3768 SER cc_start: 0.8592 (m) cc_final: 0.8127 (p) REVERT: E 3778 MET cc_start: 0.9090 (ppp) cc_final: 0.8824 (ppp) REVERT: E 3814 GLN cc_start: 0.9224 (tp40) cc_final: 0.8215 (tp40) REVERT: E 3875 MET cc_start: 0.9184 (mmm) cc_final: 0.8805 (mmm) REVERT: E 3897 ASN cc_start: 0.8911 (t0) cc_final: 0.8423 (t0) REVERT: E 3928 GLU cc_start: 0.9327 (tt0) cc_final: 0.8629 (tp30) REVERT: E 3932 ASP cc_start: 0.9158 (m-30) cc_final: 0.8793 (m-30) REVERT: E 3955 MET cc_start: 0.8780 (ttp) cc_final: 0.8568 (ttp) REVERT: E 3965 LEU cc_start: 0.9704 (mt) cc_final: 0.9498 (tp) REVERT: E 4000 MET cc_start: 0.8749 (ttp) cc_final: 0.8509 (ttm) REVERT: E 4044 MET cc_start: 0.9480 (mtp) cc_final: 0.9264 (mtp) REVERT: E 4120 ASN cc_start: 0.9041 (t0) cc_final: 0.8438 (p0) REVERT: E 4199 GLU cc_start: 0.8241 (tp30) cc_final: 0.8019 (tp30) REVERT: E 4207 MET cc_start: 0.8633 (tpp) cc_final: 0.8134 (tpp) REVERT: E 4209 GLN cc_start: 0.9033 (mp10) cc_final: 0.8569 (mp10) REVERT: E 4231 MET cc_start: 0.9199 (mmm) cc_final: 0.8814 (mmt) REVERT: E 4245 MET cc_start: 0.9366 (mmt) cc_final: 0.9020 (mmt) REVERT: E 4743 MET cc_start: 0.8546 (mtm) cc_final: 0.8274 (mtp) REVERT: E 4796 MET cc_start: 0.9247 (ttt) cc_final: 0.9033 (ttt) REVERT: E 4815 ASP cc_start: 0.8027 (m-30) cc_final: 0.7575 (m-30) REVERT: E 4981 GLU cc_start: 0.8932 (mp0) cc_final: 0.8643 (mp0) REVERT: E 5036 LEU cc_start: 0.8526 (tp) cc_final: 0.8157 (tp) REVERT: I 22 LEU cc_start: 0.9226 (mt) cc_final: 0.8916 (tp) REVERT: I 79 GLN cc_start: 0.9339 (tt0) cc_final: 0.9053 (tm-30) REVERT: I 177 GLU cc_start: 0.9109 (mt-10) cc_final: 0.8587 (tm-30) REVERT: I 403 MET cc_start: 0.9371 (mmm) cc_final: 0.8870 (mmt) REVERT: I 483 MET cc_start: 0.8538 (mmp) cc_final: 0.8289 (mmm) REVERT: I 579 GLN cc_start: 0.8840 (tp40) cc_final: 0.8588 (tm-30) REVERT: I 960 MET cc_start: 0.8471 (mtm) cc_final: 0.8179 (mtt) REVERT: I 1081 TYR cc_start: 0.8979 (m-80) cc_final: 0.8727 (m-80) REVERT: I 1100 MET cc_start: 0.7741 (ptp) cc_final: 0.7422 (ptp) REVERT: I 1637 MET cc_start: 0.8477 (ptm) cc_final: 0.8117 (ppp) REVERT: I 1730 MET cc_start: 0.8704 (ptm) cc_final: 0.8129 (tmm) REVERT: I 2250 MET cc_start: 0.9328 (mmm) cc_final: 0.8803 (tpt) REVERT: I 2252 ASP cc_start: 0.9379 (m-30) cc_final: 0.9074 (m-30) REVERT: I 2295 LEU cc_start: 0.9576 (mt) cc_final: 0.9272 (mt) REVERT: I 2423 MET cc_start: 0.9312 (ppp) cc_final: 0.9006 (ppp) REVERT: I 2757 LYS cc_start: 0.5940 (mttt) cc_final: 0.5721 (tttm) REVERT: I 2816 MET cc_start: -0.2162 (ttm) cc_final: -0.2377 (tpp) REVERT: I 2874 MET cc_start: 0.1876 (mtp) cc_final: 0.1442 (mmm) REVERT: I 3663 LEU cc_start: 0.8280 (OUTLIER) cc_final: 0.8051 (mt) REVERT: I 3729 MET cc_start: 0.9420 (mtm) cc_final: 0.9060 (mtm) REVERT: I 3768 SER cc_start: 0.8788 (m) cc_final: 0.8328 (p) REVERT: I 3778 MET cc_start: 0.9078 (ppp) cc_final: 0.8771 (ppp) REVERT: I 3814 GLN cc_start: 0.9226 (tp40) cc_final: 0.8246 (tp40) REVERT: I 3875 MET cc_start: 0.9348 (mmm) cc_final: 0.9033 (mmm) REVERT: I 3928 GLU cc_start: 0.9325 (tt0) cc_final: 0.8455 (tp30) REVERT: I 3932 ASP cc_start: 0.9162 (m-30) cc_final: 0.8648 (m-30) REVERT: I 3965 LEU cc_start: 0.9713 (mt) cc_final: 0.9468 (tp) REVERT: I 4026 MET cc_start: 0.8914 (tmm) cc_final: 0.8707 (tmm) REVERT: I 4044 MET cc_start: 0.9513 (mtp) cc_final: 0.9301 (mtp) REVERT: I 4120 ASN cc_start: 0.9057 (t0) cc_final: 0.8468 (p0) REVERT: I 4207 MET cc_start: 0.8799 (tpp) cc_final: 0.8312 (tpp) REVERT: I 4209 GLN cc_start: 0.8906 (mp10) cc_final: 0.8672 (mp10) REVERT: I 4231 MET cc_start: 0.9181 (mmm) cc_final: 0.8954 (mmp) REVERT: I 4743 MET cc_start: 0.8545 (mtm) cc_final: 0.8140 (mtt) REVERT: I 4769 MET cc_start: 0.6377 (ptm) cc_final: 0.6162 (tmm) REVERT: I 4796 MET cc_start: 0.9196 (ttt) cc_final: 0.8990 (ttt) REVERT: I 4815 ASP cc_start: 0.7785 (m-30) cc_final: 0.7261 (m-30) REVERT: I 4981 GLU cc_start: 0.8889 (mp0) cc_final: 0.8540 (mp0) REVERT: I 5036 LEU cc_start: 0.8567 (tp) cc_final: 0.8206 (tp) REVERT: G 22 LEU cc_start: 0.9211 (mt) cc_final: 0.8917 (tp) REVERT: G 79 GLN cc_start: 0.9330 (tt0) cc_final: 0.9053 (tm-30) REVERT: G 177 GLU cc_start: 0.9092 (mt-10) cc_final: 0.8582 (tm-30) REVERT: G 403 MET cc_start: 0.9379 (mmm) cc_final: 0.8884 (mmt) REVERT: G 483 MET cc_start: 0.8600 (mmp) cc_final: 0.8322 (mmm) REVERT: G 619 ASP cc_start: 0.9385 (p0) cc_final: 0.9166 (m-30) REVERT: G 960 MET cc_start: 0.8405 (mtm) cc_final: 0.8099 (mtt) REVERT: G 961 MET cc_start: 0.7547 (mmp) cc_final: 0.7112 (mmm) REVERT: G 1081 TYR cc_start: 0.8962 (m-80) cc_final: 0.8668 (m-80) REVERT: G 1100 MET cc_start: 0.7631 (ptp) cc_final: 0.7366 (ptp) REVERT: G 1637 MET cc_start: 0.8400 (ptm) cc_final: 0.8074 (ppp) REVERT: G 1730 MET cc_start: 0.8635 (ptm) cc_final: 0.7882 (ppp) REVERT: G 2116 LEU cc_start: 0.9784 (tp) cc_final: 0.9446 (tp) REVERT: G 2120 MET cc_start: 0.8899 (mtp) cc_final: 0.8508 (mtp) REVERT: G 2211 MET cc_start: 0.8948 (ttt) cc_final: 0.8709 (tmm) REVERT: G 2252 ASP cc_start: 0.9349 (m-30) cc_final: 0.9085 (m-30) REVERT: G 2295 LEU cc_start: 0.9571 (mt) cc_final: 0.9359 (mt) REVERT: G 2347 GLU cc_start: 0.8439 (pp20) cc_final: 0.7904 (pm20) REVERT: G 2790 MET cc_start: 0.0183 (mtp) cc_final: -0.0077 (mtp) REVERT: G 2816 MET cc_start: -0.2373 (tpp) cc_final: -0.2599 (tpp) REVERT: G 2874 MET cc_start: 0.1480 (mtp) cc_final: 0.0727 (mmt) REVERT: G 3658 LYS cc_start: 0.9485 (tptp) cc_final: 0.9221 (tptt) REVERT: G 3729 MET cc_start: 0.9444 (mtm) cc_final: 0.9139 (mtm) REVERT: G 3768 SER cc_start: 0.8717 (m) cc_final: 0.8203 (p) REVERT: G 3778 MET cc_start: 0.9082 (ppp) cc_final: 0.8816 (ppp) REVERT: G 3875 MET cc_start: 0.9259 (mmm) cc_final: 0.8935 (mmm) REVERT: G 3928 GLU cc_start: 0.9272 (tt0) cc_final: 0.8574 (tp30) REVERT: G 3932 ASP cc_start: 0.9143 (m-30) cc_final: 0.8744 (m-30) REVERT: G 3965 LEU cc_start: 0.9714 (mt) cc_final: 0.9473 (tp) REVERT: G 4001 MET cc_start: 0.9260 (mmt) cc_final: 0.8754 (mmm) REVERT: G 4026 MET cc_start: 0.8905 (tmm) cc_final: 0.8686 (tmm) REVERT: G 4044 MET cc_start: 0.9505 (mtp) cc_final: 0.9291 (mtp) REVERT: G 4120 ASN cc_start: 0.8796 (t0) cc_final: 0.8349 (p0) REVERT: G 4168 GLU cc_start: 0.8294 (tp30) cc_final: 0.8024 (tp30) REVERT: G 4207 MET cc_start: 0.8790 (tpp) cc_final: 0.8305 (tpp) REVERT: G 4231 MET cc_start: 0.9212 (mmm) cc_final: 0.8751 (mmt) REVERT: G 4245 MET cc_start: 0.9379 (mmt) cc_final: 0.9041 (mmt) REVERT: G 4676 GLU cc_start: 0.9291 (pt0) cc_final: 0.8969 (tm-30) REVERT: G 4743 MET cc_start: 0.8489 (mtm) cc_final: 0.8211 (mtp) REVERT: G 4981 GLU cc_start: 0.8737 (mp0) cc_final: 0.8494 (mp0) REVERT: G 5036 LEU cc_start: 0.8618 (tp) cc_final: 0.8258 (tp) outliers start: 4 outliers final: 0 residues processed: 1229 average time/residue: 0.9973 time to fit residues: 2197.6193 Evaluate side-chains 852 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 849 time to evaluate : 9.448 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 30 optimal weight: 20.0000 chunk 24 optimal weight: 3.9990 chunk 10 optimal weight: 20.0000 chunk 36 optimal weight: 6.9990 chunk 39 optimal weight: 5.9990 chunk 32 optimal weight: 20.0000 chunk 12 optimal weight: 20.0000 chunk 29 optimal weight: 8.9990 chunk 35 optimal weight: 3.9990 chunk 27 optimal weight: 7.9990 chunk 18 optimal weight: 9.9990 overall best weight: 5.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 113 HIS ** B 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 284 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 495 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1693 GLN B1719 HIS ** B1837 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1972 ASN ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3781 GLN ** B3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4020 GLN B4153 HIS B4806 ASN ** B4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 113 HIS ** E 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 284 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 495 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1693 GLN E1719 HIS ** E1837 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1972 ASN ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3781 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E4020 GLN ** E4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E4806 ASN ** E4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E5031 GLN ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 113 HIS ** I 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 495 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 634 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 921 ASN ** I1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1679 ASN I1693 GLN ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1837 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I1972 ASN ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3781 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4020 GLN I4153 HIS I4246 GLN ** I4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4806 ASN ** I4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I5003 HIS I5031 GLN ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 113 HIS ** G 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 284 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 495 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1693 GLN ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1837 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G1972 ASN ** G2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3781 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G4020 GLN G4153 HIS ** G4806 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G5003 HIS Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8142 moved from start: 0.3493 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.080 123720 Z= 0.340 Angle : 0.723 9.680 168736 Z= 0.375 Chirality : 0.041 0.195 19720 Planarity : 0.005 0.084 22200 Dihedral : 6.887 89.867 18292 Min Nonbonded Distance : 2.085 Molprobity Statistics. All-atom Clashscore : 15.90 Ramachandran Plot: Outliers : 0.12 % Allowed : 11.22 % Favored : 88.66 % Rotamer: Outliers : 0.15 % Allowed : 3.96 % Favored : 95.88 % 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: -2.38 (0.07), residues: 13356 helix: -0.50 (0.06), residues: 5988 sheet: -1.76 (0.15), residues: 1120 loop : -2.67 (0.08), residues: 6248 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP E 356 HIS 0.013 0.002 HIS G4983 PHE 0.017 0.002 PHE I4571 TYR 0.045 0.002 TYR B1712 ARG 0.007 0.001 ARG B1661 *********************** 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 1168 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 1152 time to evaluate : 9.429 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: F 40 ARG cc_start: 0.9303 (mtt-85) cc_final: 0.9013 (ttm170) REVERT: A 40 ARG cc_start: 0.9202 (mtt-85) cc_final: 0.8986 (ttm170) REVERT: B 22 LEU cc_start: 0.9199 (mt) cc_final: 0.8881 (tp) REVERT: B 79 GLN cc_start: 0.9323 (tt0) cc_final: 0.9026 (tm-30) REVERT: B 177 GLU cc_start: 0.9143 (mt-10) cc_final: 0.8694 (tm-30) REVERT: B 483 MET cc_start: 0.8617 (mmp) cc_final: 0.8321 (mmm) REVERT: B 757 PHE cc_start: 0.7264 (m-10) cc_final: 0.6738 (m-10) REVERT: B 960 MET cc_start: 0.8502 (mtm) cc_final: 0.8203 (mtt) REVERT: B 961 MET cc_start: 0.7318 (mmp) cc_final: 0.7033 (mmm) REVERT: B 1081 TYR cc_start: 0.8960 (m-80) cc_final: 0.8718 (m-80) REVERT: B 1100 MET cc_start: 0.7871 (ptp) cc_final: 0.7592 (ptp) REVERT: B 1152 MET cc_start: 0.8292 (mtp) cc_final: 0.7958 (mtm) REVERT: B 1183 GLU cc_start: 0.8727 (pm20) cc_final: 0.8502 (pm20) REVERT: B 1251 GLU cc_start: 0.8904 (tm-30) cc_final: 0.8656 (tm-30) REVERT: B 1637 MET cc_start: 0.8128 (ptm) cc_final: 0.7864 (ptm) REVERT: B 1940 CYS cc_start: 0.9549 (m) cc_final: 0.9129 (t) REVERT: B 2120 MET cc_start: 0.8896 (mtp) cc_final: 0.8556 (mtp) REVERT: B 2211 MET cc_start: 0.8786 (tmm) cc_final: 0.8556 (tmm) REVERT: B 2250 MET cc_start: 0.9340 (mmm) cc_final: 0.9026 (tpp) REVERT: B 2252 ASP cc_start: 0.9374 (m-30) cc_final: 0.9128 (m-30) REVERT: B 2290 LEU cc_start: 0.8116 (tp) cc_final: 0.7434 (tt) REVERT: B 2291 GLN cc_start: 0.8720 (mp10) cc_final: 0.8510 (mp10) REVERT: B 2295 LEU cc_start: 0.9534 (mt) cc_final: 0.8802 (mt) REVERT: B 2423 MET cc_start: 0.9316 (ppp) cc_final: 0.8987 (ppp) REVERT: B 2757 LYS cc_start: 0.5946 (mttt) cc_final: 0.5740 (tttm) REVERT: B 2874 MET cc_start: 0.1979 (mtp) cc_final: 0.1088 (tpt) REVERT: B 3667 HIS cc_start: 0.8157 (t-90) cc_final: 0.7768 (t-170) REVERT: B 3729 MET cc_start: 0.9329 (mtm) cc_final: 0.9010 (mtm) REVERT: B 3757 GLU cc_start: 0.9160 (tp30) cc_final: 0.8924 (tm-30) REVERT: B 3768 SER cc_start: 0.8705 (m) cc_final: 0.8214 (p) REVERT: B 3875 MET cc_start: 0.9356 (mmm) cc_final: 0.9107 (mmm) REVERT: B 3921 ASP cc_start: 0.8914 (m-30) cc_final: 0.8694 (m-30) REVERT: B 3928 GLU cc_start: 0.9321 (tt0) cc_final: 0.8577 (tp30) REVERT: B 3932 ASP cc_start: 0.9167 (m-30) cc_final: 0.8870 (m-30) REVERT: B 3955 MET cc_start: 0.8687 (ttp) cc_final: 0.8463 (ttp) REVERT: B 4026 MET cc_start: 0.8920 (tmm) cc_final: 0.8693 (tmm) REVERT: B 4057 MET cc_start: 0.9325 (mtp) cc_final: 0.9031 (mtm) REVERT: B 4120 ASN cc_start: 0.8753 (t0) cc_final: 0.8271 (p0) REVERT: B 4207 MET cc_start: 0.8817 (tpp) cc_final: 0.8394 (tpp) REVERT: B 4209 GLN cc_start: 0.9219 (mp10) cc_final: 0.9012 (mp10) REVERT: B 4231 MET cc_start: 0.9291 (mmm) cc_final: 0.8876 (mmt) REVERT: B 4251 ILE cc_start: 0.9645 (pt) cc_final: 0.9103 (tp) REVERT: B 4682 GLU cc_start: 0.9024 (tm-30) cc_final: 0.8629 (tm-30) REVERT: B 4743 MET cc_start: 0.8464 (mtm) cc_final: 0.8137 (mtp) REVERT: B 4798 MET cc_start: 0.9269 (mmp) cc_final: 0.9043 (mmm) REVERT: B 4815 ASP cc_start: 0.8185 (m-30) cc_final: 0.7556 (m-30) REVERT: B 4838 VAL cc_start: 0.9502 (m) cc_final: 0.9260 (p) REVERT: B 4854 VAL cc_start: 0.9146 (m) cc_final: 0.8909 (p) REVERT: B 4981 GLU cc_start: 0.8898 (mp0) cc_final: 0.8654 (mp0) REVERT: B 5036 LEU cc_start: 0.8694 (tp) cc_final: 0.8358 (tp) REVERT: E 19 GLU cc_start: 0.9037 (mt-10) cc_final: 0.8469 (mp0) REVERT: E 22 LEU cc_start: 0.9196 (mt) cc_final: 0.8874 (tp) REVERT: E 79 GLN cc_start: 0.9333 (tt0) cc_final: 0.9026 (tm-30) REVERT: E 177 GLU cc_start: 0.9133 (mt-10) cc_final: 0.8697 (tm-30) REVERT: E 343 GLU cc_start: 0.8287 (mt-10) cc_final: 0.7992 (mp0) REVERT: E 403 MET cc_start: 0.9019 (tpp) cc_final: 0.8456 (mmt) REVERT: E 483 MET cc_start: 0.8650 (mmp) cc_final: 0.8362 (mmm) REVERT: E 960 MET cc_start: 0.8447 (mtm) cc_final: 0.8138 (mtt) REVERT: E 961 MET cc_start: 0.6998 (mmp) cc_final: 0.6750 (mmm) REVERT: E 1152 MET cc_start: 0.8253 (mtp) cc_final: 0.7944 (mtm) REVERT: E 1851 MET cc_start: 0.8901 (mmm) cc_final: 0.8672 (mmt) REVERT: E 1940 CYS cc_start: 0.9505 (m) cc_final: 0.9116 (t) REVERT: E 2120 MET cc_start: 0.9147 (ttm) cc_final: 0.8914 (ttp) REVERT: E 2211 MET cc_start: 0.8732 (tmm) cc_final: 0.8513 (tmm) REVERT: E 2252 ASP cc_start: 0.9366 (m-30) cc_final: 0.9115 (m-30) REVERT: E 2290 LEU cc_start: 0.8082 (tp) cc_final: 0.7382 (tt) REVERT: E 2295 LEU cc_start: 0.9542 (mt) cc_final: 0.8835 (mt) REVERT: E 2347 GLU cc_start: 0.8335 (pp20) cc_final: 0.7962 (pm20) REVERT: E 2757 LYS cc_start: 0.6022 (mttt) cc_final: 0.5804 (tttm) REVERT: E 2874 MET cc_start: 0.1877 (mtp) cc_final: 0.1242 (tpt) REVERT: E 3667 HIS cc_start: 0.8047 (t-90) cc_final: 0.7645 (t-170) REVERT: E 3729 MET cc_start: 0.9327 (mtm) cc_final: 0.9023 (mtm) REVERT: E 3757 GLU cc_start: 0.9151 (tp30) cc_final: 0.8938 (tm-30) REVERT: E 3758 MET cc_start: 0.9341 (mmm) cc_final: 0.9050 (tpp) REVERT: E 3768 SER cc_start: 0.8578 (m) cc_final: 0.8105 (p) REVERT: E 3778 MET cc_start: 0.9111 (ppp) cc_final: 0.8799 (ppp) REVERT: E 3875 MET cc_start: 0.9351 (mmm) cc_final: 0.9069 (mmm) REVERT: E 3897 ASN cc_start: 0.9005 (t0) cc_final: 0.8663 (t0) REVERT: E 3921 ASP cc_start: 0.8977 (m-30) cc_final: 0.8767 (m-30) REVERT: E 3928 GLU cc_start: 0.9307 (tt0) cc_final: 0.8545 (tp30) REVERT: E 3932 ASP cc_start: 0.9177 (m-30) cc_final: 0.8853 (m-30) REVERT: E 4044 MET cc_start: 0.9446 (mtp) cc_final: 0.9116 (mtp) REVERT: E 4120 ASN cc_start: 0.8935 (t0) cc_final: 0.8426 (p0) REVERT: E 4207 MET cc_start: 0.8819 (tpp) cc_final: 0.8426 (tpp) REVERT: E 4209 GLN cc_start: 0.9170 (mp10) cc_final: 0.8914 (mp10) REVERT: E 4229 GLU cc_start: 0.8514 (mp0) cc_final: 0.8085 (pm20) REVERT: E 4231 MET cc_start: 0.9300 (mmm) cc_final: 0.8924 (mmp) REVERT: E 4245 MET cc_start: 0.9376 (mmt) cc_final: 0.8978 (mmt) REVERT: E 4682 GLU cc_start: 0.9092 (tm-30) cc_final: 0.8614 (tm-30) REVERT: E 4743 MET cc_start: 0.8452 (mtm) cc_final: 0.7970 (mtt) REVERT: E 4815 ASP cc_start: 0.8091 (m-30) cc_final: 0.7562 (m-30) REVERT: E 4981 GLU cc_start: 0.8918 (mp0) cc_final: 0.8587 (mp0) REVERT: E 5036 LEU cc_start: 0.8546 (tp) cc_final: 0.8211 (tp) REVERT: I 22 LEU cc_start: 0.9193 (mt) cc_final: 0.8892 (tp) REVERT: I 79 GLN cc_start: 0.9328 (tt0) cc_final: 0.9017 (tm-30) REVERT: I 177 GLU cc_start: 0.9138 (mt-10) cc_final: 0.8681 (tm-30) REVERT: I 960 MET cc_start: 0.8474 (mtm) cc_final: 0.8162 (mtt) REVERT: I 961 MET cc_start: 0.7233 (mmp) cc_final: 0.6872 (mmm) REVERT: I 1081 TYR cc_start: 0.8973 (m-80) cc_final: 0.8743 (m-80) REVERT: I 1100 MET cc_start: 0.7861 (ptp) cc_final: 0.7560 (ptp) REVERT: I 1152 MET cc_start: 0.8327 (mtp) cc_final: 0.7986 (mtm) REVERT: I 1637 MET cc_start: 0.8348 (ptm) cc_final: 0.8116 (ppp) REVERT: I 1713 ASP cc_start: 0.8479 (t0) cc_final: 0.8172 (t0) REVERT: I 1940 CYS cc_start: 0.9580 (m) cc_final: 0.9252 (t) REVERT: I 2211 MET cc_start: 0.8736 (tmm) cc_final: 0.8517 (tmm) REVERT: I 2250 MET cc_start: 0.9330 (mmm) cc_final: 0.9014 (tpp) REVERT: I 2252 ASP cc_start: 0.9356 (m-30) cc_final: 0.9107 (m-30) REVERT: I 2290 LEU cc_start: 0.8118 (tp) cc_final: 0.7688 (tt) REVERT: I 2295 LEU cc_start: 0.9530 (mt) cc_final: 0.8861 (mt) REVERT: I 2423 MET cc_start: 0.9311 (ppp) cc_final: 0.8978 (ppp) REVERT: I 2757 LYS cc_start: 0.5973 (mttt) cc_final: 0.5767 (tttm) REVERT: I 2874 MET cc_start: 0.1812 (mtp) cc_final: 0.0857 (tpt) REVERT: I 3667 HIS cc_start: 0.8096 (t-90) cc_final: 0.7693 (t-170) REVERT: I 3729 MET cc_start: 0.9382 (mtm) cc_final: 0.9016 (mtm) REVERT: I 3768 SER cc_start: 0.8645 (m) cc_final: 0.8163 (p) REVERT: I 3778 MET cc_start: 0.9006 (ppp) cc_final: 0.8771 (ppp) REVERT: I 3800 LEU cc_start: 0.9717 (tp) cc_final: 0.9490 (tp) REVERT: I 3915 ILE cc_start: 0.9629 (mp) cc_final: 0.9417 (tt) REVERT: I 3921 ASP cc_start: 0.8966 (m-30) cc_final: 0.8751 (m-30) REVERT: I 3928 GLU cc_start: 0.9306 (tt0) cc_final: 0.8548 (tp30) REVERT: I 3932 ASP cc_start: 0.9180 (m-30) cc_final: 0.8877 (m-30) REVERT: I 4026 MET cc_start: 0.8897 (tmm) cc_final: 0.8688 (tmm) REVERT: I 4044 MET cc_start: 0.9433 (mtp) cc_final: 0.9134 (mtp) REVERT: I 4057 MET cc_start: 0.9333 (mtp) cc_final: 0.9036 (mtm) REVERT: I 4120 ASN cc_start: 0.8759 (t0) cc_final: 0.8266 (p0) REVERT: I 4207 MET cc_start: 0.8762 (tpp) cc_final: 0.8375 (tpp) REVERT: I 4231 MET cc_start: 0.9305 (mmm) cc_final: 0.8858 (mmt) REVERT: I 4682 GLU cc_start: 0.9073 (tm-30) cc_final: 0.8661 (tm-30) REVERT: I 4743 MET cc_start: 0.8483 (mtm) cc_final: 0.8216 (mtm) REVERT: I 4769 MET cc_start: 0.6399 (ptm) cc_final: 0.6184 (tmm) REVERT: I 4815 ASP cc_start: 0.8074 (m-30) cc_final: 0.7531 (m-30) REVERT: I 4838 VAL cc_start: 0.9554 (m) cc_final: 0.9341 (p) REVERT: I 4854 VAL cc_start: 0.9152 (m) cc_final: 0.8865 (p) REVERT: I 4981 GLU cc_start: 0.8897 (mp0) cc_final: 0.8560 (mp0) REVERT: I 5036 LEU cc_start: 0.8731 (tp) cc_final: 0.8406 (tp) REVERT: G 22 LEU cc_start: 0.9198 (mt) cc_final: 0.8887 (tp) REVERT: G 79 GLN cc_start: 0.9325 (tt0) cc_final: 0.9015 (tm-30) REVERT: G 177 GLU cc_start: 0.9137 (mt-10) cc_final: 0.8667 (tm-30) REVERT: G 483 MET cc_start: 0.8617 (mmp) cc_final: 0.8351 (mmm) REVERT: G 960 MET cc_start: 0.8441 (mtm) cc_final: 0.8116 (mtt) REVERT: G 961 MET cc_start: 0.7580 (mmp) cc_final: 0.7213 (mmm) REVERT: G 1081 TYR cc_start: 0.8943 (m-80) cc_final: 0.8679 (m-80) REVERT: G 1152 MET cc_start: 0.8370 (mtp) cc_final: 0.7943 (mtm) REVERT: G 1636 MET cc_start: 0.8564 (ppp) cc_final: 0.8306 (ppp) REVERT: G 1637 MET cc_start: 0.8276 (ptm) cc_final: 0.7884 (ptm) REVERT: G 1713 ASP cc_start: 0.8456 (t0) cc_final: 0.8181 (t0) REVERT: G 1940 CYS cc_start: 0.9551 (m) cc_final: 0.9151 (t) REVERT: G 2211 MET cc_start: 0.8952 (ttt) cc_final: 0.8693 (tmm) REVERT: G 2252 ASP cc_start: 0.9406 (m-30) cc_final: 0.9138 (m-30) REVERT: G 2290 LEU cc_start: 0.8268 (tp) cc_final: 0.7636 (tp) REVERT: G 2291 GLN cc_start: 0.8694 (mp10) cc_final: 0.8177 (mp10) REVERT: G 2295 LEU cc_start: 0.9602 (mt) cc_final: 0.8832 (mt) REVERT: G 2347 GLU cc_start: 0.8219 (pp20) cc_final: 0.7822 (pm20) REVERT: G 2790 MET cc_start: 0.0210 (mtp) cc_final: -0.0050 (mtp) REVERT: G 3729 MET cc_start: 0.9362 (mtm) cc_final: 0.9056 (mtm) REVERT: G 3757 GLU cc_start: 0.9169 (tp30) cc_final: 0.8966 (tm-30) REVERT: G 3768 SER cc_start: 0.8581 (m) cc_final: 0.8032 (p) REVERT: G 3875 MET cc_start: 0.9246 (mmm) cc_final: 0.8381 (mmm) REVERT: G 3921 ASP cc_start: 0.8888 (m-30) cc_final: 0.8679 (m-30) REVERT: G 3928 GLU cc_start: 0.9253 (tt0) cc_final: 0.8541 (tp30) REVERT: G 3932 ASP cc_start: 0.9125 (m-30) cc_final: 0.8719 (m-30) REVERT: G 3955 MET cc_start: 0.8615 (ttp) cc_final: 0.8262 (ttp) REVERT: G 3999 MET cc_start: 0.8769 (tpt) cc_final: 0.8460 (tpp) REVERT: G 4000 MET cc_start: 0.8656 (ttp) cc_final: 0.8435 (ttm) REVERT: G 4026 MET cc_start: 0.8863 (tmm) cc_final: 0.8577 (tmm) REVERT: G 4044 MET cc_start: 0.9431 (mtp) cc_final: 0.9083 (mtp) REVERT: G 4120 ASN cc_start: 0.8842 (t0) cc_final: 0.8349 (p0) REVERT: G 4207 MET cc_start: 0.8871 (tpp) cc_final: 0.8391 (tpp) REVERT: G 4209 GLN cc_start: 0.9151 (mp10) cc_final: 0.8905 (mp10) REVERT: G 4231 MET cc_start: 0.9261 (mmm) cc_final: 0.8868 (mmt) REVERT: G 4245 MET cc_start: 0.9369 (mmt) cc_final: 0.8938 (mmt) REVERT: G 4250 GLN cc_start: 0.8725 (mt0) cc_final: 0.8353 (mt0) REVERT: G 4676 GLU cc_start: 0.9258 (pt0) cc_final: 0.8769 (tm-30) REVERT: G 4682 GLU cc_start: 0.9079 (tm-30) cc_final: 0.8620 (tm-30) REVERT: G 4743 MET cc_start: 0.8412 (mtm) cc_final: 0.7940 (mtt) REVERT: G 4838 VAL cc_start: 0.9514 (m) cc_final: 0.9311 (p) REVERT: G 4940 PHE cc_start: 0.8814 (t80) cc_final: 0.8545 (t80) REVERT: G 4981 GLU cc_start: 0.8835 (mp0) cc_final: 0.8567 (mp0) outliers start: 16 outliers final: 7 residues processed: 1168 average time/residue: 0.9931 time to fit residues: 2090.8229 Evaluate side-chains 852 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 845 time to evaluate : 9.454 ------------------------------------------------------------------------------- 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: 3.9990 chunk 17 optimal weight: 9.9990 chunk 24 optimal weight: 0.4980 chunk 36 optimal weight: 2.9990 chunk 38 optimal weight: 1.9990 chunk 19 optimal weight: 8.9990 chunk 34 optimal weight: 20.0000 chunk 10 optimal weight: 9.9990 chunk 32 optimal weight: 20.0000 chunk 21 optimal weight: 20.0000 chunk 0 optimal weight: 20.0000 overall best weight: 3.6988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 495 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1693 GLN B1837 GLN B1972 ASN ** B2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3833 GLN ** B3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 495 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1693 GLN E1837 GLN E1972 ASN ** E2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3781 GLN E3833 GLN ** E3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 495 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1693 GLN I1719 HIS I1837 GLN I1972 ASN ** I2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I3781 GLN I3833 GLN ** I3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4250 GLN ** I4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 495 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1693 GLN G1719 HIS ** G1837 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G1972 ASN ** G2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G3667 HIS G3781 GLN G3833 GLN ** G3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G4020 GLN G4250 GLN ** G4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G4806 ASN ** G4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G5031 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8124 moved from start: 0.3721 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.061 123720 Z= 0.245 Angle : 0.651 9.866 168736 Z= 0.335 Chirality : 0.039 0.251 19720 Planarity : 0.005 0.081 22200 Dihedral : 6.582 87.621 18292 Min Nonbonded Distance : 2.115 Molprobity Statistics. All-atom Clashscore : 14.65 Ramachandran Plot: Outliers : 0.12 % Allowed : 11.19 % Favored : 88.69 % Rotamer: Outliers : 0.00 % Allowed : 2.96 % Favored : 97.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 2.44 % Twisted General : 0.19 % 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: -1.99 (0.07), residues: 13356 helix: -0.11 (0.07), residues: 5996 sheet: -1.61 (0.16), residues: 1068 loop : -2.53 (0.08), residues: 6292 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP E 356 HIS 0.007 0.001 HIS G3667 PHE 0.029 0.002 PHE G4862 TYR 0.040 0.002 TYR I1712 ARG 0.006 0.000 ARG B2199 *********************** 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 1147 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1147 time to evaluate : 9.454 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: B 19 GLU cc_start: 0.9026 (mt-10) cc_final: 0.8459 (mp0) REVERT: B 22 LEU cc_start: 0.9157 (mt) cc_final: 0.8891 (tp) REVERT: B 79 GLN cc_start: 0.9263 (tt0) cc_final: 0.8994 (tm-30) REVERT: B 177 GLU cc_start: 0.9056 (mt-10) cc_final: 0.8609 (tm-30) REVERT: B 403 MET cc_start: 0.9265 (mmt) cc_final: 0.9015 (mmt) REVERT: B 483 MET cc_start: 0.8561 (mmp) cc_final: 0.8321 (mmm) REVERT: B 523 TYR cc_start: 0.9204 (m-80) cc_final: 0.8483 (m-80) REVERT: B 960 MET cc_start: 0.8627 (mtm) cc_final: 0.8295 (mtt) REVERT: B 1100 MET cc_start: 0.7853 (ptp) cc_final: 0.7650 (ptp) REVERT: B 1152 MET cc_start: 0.8286 (mtp) cc_final: 0.7828 (mtm) REVERT: B 1183 GLU cc_start: 0.8730 (pm20) cc_final: 0.8489 (pm20) REVERT: B 1251 GLU cc_start: 0.8947 (tm-30) cc_final: 0.8719 (tm-30) REVERT: B 1636 MET cc_start: 0.8516 (ppp) cc_final: 0.8290 (ppp) REVERT: B 1648 MET cc_start: 0.9330 (ttp) cc_final: 0.8617 (tmm) REVERT: B 1940 CYS cc_start: 0.9560 (m) cc_final: 0.9180 (t) REVERT: B 2116 LEU cc_start: 0.9725 (tp) cc_final: 0.9486 (tp) REVERT: B 2120 MET cc_start: 0.8850 (mtp) cc_final: 0.8512 (mtp) REVERT: B 2205 GLU cc_start: 0.9229 (pm20) cc_final: 0.8945 (pm20) REVERT: B 2211 MET cc_start: 0.8823 (tmm) cc_final: 0.8562 (tmm) REVERT: B 2250 MET cc_start: 0.9304 (mmm) cc_final: 0.8935 (tpp) REVERT: B 2252 ASP cc_start: 0.9356 (m-30) cc_final: 0.9063 (m-30) REVERT: B 2290 LEU cc_start: 0.8429 (tp) cc_final: 0.8097 (tt) REVERT: B 2291 GLN cc_start: 0.8718 (mp10) cc_final: 0.8489 (mp10) REVERT: B 2295 LEU cc_start: 0.9513 (mt) cc_final: 0.8960 (mt) REVERT: B 2423 MET cc_start: 0.9323 (ppp) cc_final: 0.8958 (ppp) REVERT: B 2757 LYS cc_start: 0.5946 (mttt) cc_final: 0.5734 (tttm) REVERT: B 2874 MET cc_start: 0.1885 (mtp) cc_final: 0.0986 (tpt) REVERT: B 3729 MET cc_start: 0.9348 (mtm) cc_final: 0.9057 (mtm) REVERT: B 3757 GLU cc_start: 0.9081 (tp30) cc_final: 0.8703 (tm-30) REVERT: B 3768 SER cc_start: 0.8756 (m) cc_final: 0.8295 (p) REVERT: B 3836 MET cc_start: 0.9409 (ttp) cc_final: 0.9158 (ttp) REVERT: B 3875 MET cc_start: 0.9225 (mmm) cc_final: 0.9016 (mmm) REVERT: B 3921 ASP cc_start: 0.8868 (m-30) cc_final: 0.8606 (m-30) REVERT: B 3928 GLU cc_start: 0.9307 (tt0) cc_final: 0.8659 (tp30) REVERT: B 3932 ASP cc_start: 0.9151 (m-30) cc_final: 0.8848 (m-30) REVERT: B 3999 MET cc_start: 0.9172 (mmp) cc_final: 0.8938 (mmm) REVERT: B 4026 MET cc_start: 0.8898 (tmm) cc_final: 0.8624 (tmm) REVERT: B 4120 ASN cc_start: 0.8735 (t0) cc_final: 0.8266 (p0) REVERT: B 4207 MET cc_start: 0.8841 (tpp) cc_final: 0.8426 (tpp) REVERT: B 4209 GLN cc_start: 0.9214 (mp10) cc_final: 0.8960 (mp10) REVERT: B 4231 MET cc_start: 0.9241 (mmm) cc_final: 0.8795 (mmt) REVERT: B 4251 ILE cc_start: 0.9635 (pt) cc_final: 0.9135 (tp) REVERT: B 4682 GLU cc_start: 0.8979 (tm-30) cc_final: 0.8613 (tm-30) REVERT: B 4743 MET cc_start: 0.8439 (mtm) cc_final: 0.7955 (mtt) REVERT: B 4815 ASP cc_start: 0.8042 (m-30) cc_final: 0.7719 (m-30) REVERT: B 4838 VAL cc_start: 0.9479 (m) cc_final: 0.9259 (p) REVERT: B 4854 VAL cc_start: 0.9091 (m) cc_final: 0.8854 (p) REVERT: B 4981 GLU cc_start: 0.8907 (mp0) cc_final: 0.8631 (mp0) REVERT: B 5036 LEU cc_start: 0.8742 (tp) cc_final: 0.8482 (tp) REVERT: E 19 GLU cc_start: 0.9012 (mt-10) cc_final: 0.8381 (mp0) REVERT: E 22 LEU cc_start: 0.9134 (mt) cc_final: 0.8868 (tp) REVERT: E 79 GLN cc_start: 0.9221 (tt0) cc_final: 0.8946 (tm-30) REVERT: E 177 GLU cc_start: 0.9113 (mt-10) cc_final: 0.8654 (tm-30) REVERT: E 403 MET cc_start: 0.9038 (tpp) cc_final: 0.8416 (mmt) REVERT: E 483 MET cc_start: 0.8544 (mmp) cc_final: 0.8273 (mmm) REVERT: E 523 TYR cc_start: 0.9215 (m-80) cc_final: 0.8471 (m-80) REVERT: E 619 ASP cc_start: 0.9376 (p0) cc_final: 0.9143 (m-30) REVERT: E 960 MET cc_start: 0.8598 (mtm) cc_final: 0.8267 (mtt) REVERT: E 1152 MET cc_start: 0.8277 (mtp) cc_final: 0.7819 (mtm) REVERT: E 1648 MET cc_start: 0.9329 (ttp) cc_final: 0.8637 (tmm) REVERT: E 1940 CYS cc_start: 0.9526 (m) cc_final: 0.9095 (t) REVERT: E 2120 MET cc_start: 0.9074 (ttm) cc_final: 0.8824 (ttp) REVERT: E 2205 GLU cc_start: 0.9179 (pm20) cc_final: 0.8970 (pm20) REVERT: E 2211 MET cc_start: 0.8828 (tmm) cc_final: 0.8563 (tmm) REVERT: E 2250 MET cc_start: 0.9353 (mmp) cc_final: 0.9102 (tpp) REVERT: E 2252 ASP cc_start: 0.9374 (m-30) cc_final: 0.9136 (m-30) REVERT: E 2290 LEU cc_start: 0.8392 (tp) cc_final: 0.7868 (tt) REVERT: E 2291 GLN cc_start: 0.8715 (mp10) cc_final: 0.8403 (mp10) REVERT: E 2295 LEU cc_start: 0.9540 (mt) cc_final: 0.8825 (mt) REVERT: E 2347 GLU cc_start: 0.8224 (pp20) cc_final: 0.7845 (pm20) REVERT: E 2757 LYS cc_start: 0.5987 (mttt) cc_final: 0.5768 (tttm) REVERT: E 2874 MET cc_start: 0.1748 (mtp) cc_final: 0.0896 (tpt) REVERT: E 3667 HIS cc_start: 0.8078 (t-90) cc_final: 0.7687 (t-170) REVERT: E 3723 MET cc_start: 0.9062 (mmt) cc_final: 0.8427 (mmp) REVERT: E 3729 MET cc_start: 0.9332 (mtm) cc_final: 0.9019 (mtm) REVERT: E 3757 GLU cc_start: 0.9103 (tp30) cc_final: 0.8754 (tm-30) REVERT: E 3758 MET cc_start: 0.9229 (mmm) cc_final: 0.8773 (tpp) REVERT: E 3768 SER cc_start: 0.8778 (m) cc_final: 0.8297 (p) REVERT: E 3778 MET cc_start: 0.9126 (ppp) cc_final: 0.8831 (ppp) REVERT: E 3897 ASN cc_start: 0.8836 (t0) cc_final: 0.8514 (t0) REVERT: E 3921 ASP cc_start: 0.8899 (m-30) cc_final: 0.8630 (m-30) REVERT: E 3928 GLU cc_start: 0.9296 (tt0) cc_final: 0.8672 (tp30) REVERT: E 3932 ASP cc_start: 0.9147 (m-30) cc_final: 0.8872 (m-30) REVERT: E 3999 MET cc_start: 0.9168 (mmp) cc_final: 0.8903 (mmm) REVERT: E 4044 MET cc_start: 0.9419 (mtp) cc_final: 0.9044 (mtp) REVERT: E 4050 GLU cc_start: 0.8629 (pp20) cc_final: 0.8254 (pp20) REVERT: E 4098 ASP cc_start: 0.9110 (t0) cc_final: 0.8785 (t0) REVERT: E 4120 ASN cc_start: 0.8897 (t0) cc_final: 0.8377 (p0) REVERT: E 4207 MET cc_start: 0.8845 (tpp) cc_final: 0.8562 (tpp) REVERT: E 4231 MET cc_start: 0.9246 (mmm) cc_final: 0.8820 (mmp) REVERT: E 4245 MET cc_start: 0.9368 (mmt) cc_final: 0.8937 (mmt) REVERT: E 4251 ILE cc_start: 0.9628 (pt) cc_final: 0.9131 (tp) REVERT: E 4682 GLU cc_start: 0.9001 (tm-30) cc_final: 0.8582 (tm-30) REVERT: E 4743 MET cc_start: 0.8336 (mtm) cc_final: 0.7825 (mtt) REVERT: E 4796 MET cc_start: 0.9324 (ttt) cc_final: 0.9118 (ttt) REVERT: E 4815 ASP cc_start: 0.8134 (m-30) cc_final: 0.7549 (m-30) REVERT: E 4838 VAL cc_start: 0.9516 (m) cc_final: 0.9295 (p) REVERT: E 4981 GLU cc_start: 0.8932 (mp0) cc_final: 0.8574 (mp0) REVERT: E 5012 LYS cc_start: 0.9475 (tmtt) cc_final: 0.9207 (tmtt) REVERT: E 5036 LEU cc_start: 0.8652 (tp) cc_final: 0.8366 (tp) REVERT: I 22 LEU cc_start: 0.9124 (mt) cc_final: 0.8917 (tp) REVERT: I 79 GLN cc_start: 0.9246 (tt0) cc_final: 0.9000 (tm-30) REVERT: I 177 GLU cc_start: 0.9085 (mt-10) cc_final: 0.8621 (tm-30) REVERT: I 403 MET cc_start: 0.9259 (mmt) cc_final: 0.9031 (mmt) REVERT: I 523 TYR cc_start: 0.9206 (m-80) cc_final: 0.8486 (m-80) REVERT: I 960 MET cc_start: 0.8481 (mtm) cc_final: 0.8151 (mtt) REVERT: I 961 MET cc_start: 0.7447 (mmp) cc_final: 0.7188 (mmm) REVERT: I 1081 TYR cc_start: 0.9032 (m-80) cc_final: 0.8736 (m-80) REVERT: I 1100 MET cc_start: 0.7766 (ptp) cc_final: 0.7506 (ptp) REVERT: I 1152 MET cc_start: 0.8330 (mtp) cc_final: 0.7872 (mtm) REVERT: I 1636 MET cc_start: 0.8576 (ppp) cc_final: 0.8354 (ppp) REVERT: I 1713 ASP cc_start: 0.8372 (t0) cc_final: 0.8080 (t0) REVERT: I 1940 CYS cc_start: 0.9539 (m) cc_final: 0.9207 (t) REVERT: I 2116 LEU cc_start: 0.9759 (tp) cc_final: 0.9533 (tp) REVERT: I 2120 MET cc_start: 0.8922 (mtp) cc_final: 0.8657 (mtp) REVERT: I 2205 GLU cc_start: 0.9210 (pm20) cc_final: 0.8963 (pm20) REVERT: I 2208 MET cc_start: 0.9025 (ttp) cc_final: 0.8813 (ttt) REVERT: I 2211 MET cc_start: 0.8820 (tmm) cc_final: 0.8548 (tmm) REVERT: I 2250 MET cc_start: 0.9306 (mmm) cc_final: 0.8967 (tpp) REVERT: I 2252 ASP cc_start: 0.9344 (m-30) cc_final: 0.9040 (m-30) REVERT: I 2290 LEU cc_start: 0.8432 (tp) cc_final: 0.7837 (tt) REVERT: I 2291 GLN cc_start: 0.8734 (mp10) cc_final: 0.8482 (mp10) REVERT: I 2295 LEU cc_start: 0.9518 (mt) cc_final: 0.8780 (mt) REVERT: I 2423 MET cc_start: 0.9315 (ppp) cc_final: 0.8933 (ppp) REVERT: I 2757 LYS cc_start: 0.5974 (mttt) cc_final: 0.5758 (tttm) REVERT: I 2816 MET cc_start: -0.2912 (tpp) cc_final: -0.3141 (tpp) REVERT: I 2874 MET cc_start: 0.1564 (mtp) cc_final: 0.0812 (tpt) REVERT: I 3667 HIS cc_start: 0.8069 (t-90) cc_final: 0.7633 (t-170) REVERT: I 3673 MET cc_start: 0.9481 (tpp) cc_final: 0.9211 (tpp) REVERT: I 3729 MET cc_start: 0.9343 (mtm) cc_final: 0.9041 (mtm) REVERT: I 3768 SER cc_start: 0.8794 (m) cc_final: 0.8322 (p) REVERT: I 3778 MET cc_start: 0.9064 (ppp) cc_final: 0.8779 (ppp) REVERT: I 3921 ASP cc_start: 0.8890 (m-30) cc_final: 0.8620 (m-30) REVERT: I 3928 GLU cc_start: 0.9288 (tt0) cc_final: 0.8605 (tp30) REVERT: I 3932 ASP cc_start: 0.9150 (m-30) cc_final: 0.8892 (m-30) REVERT: I 3999 MET cc_start: 0.9127 (mmp) cc_final: 0.8838 (mmm) REVERT: I 4000 MET cc_start: 0.8561 (ttp) cc_final: 0.8353 (ttm) REVERT: I 4026 MET cc_start: 0.8882 (tmm) cc_final: 0.8617 (tmm) REVERT: I 4044 MET cc_start: 0.9443 (mtp) cc_final: 0.9063 (mtp) REVERT: I 4050 GLU cc_start: 0.8606 (pp20) cc_final: 0.8257 (pp20) REVERT: I 4120 ASN cc_start: 0.8747 (t0) cc_final: 0.8263 (p0) REVERT: I 4207 MET cc_start: 0.8874 (tpp) cc_final: 0.8445 (tpp) REVERT: I 4209 GLN cc_start: 0.9215 (mp10) cc_final: 0.8991 (mp10) REVERT: I 4231 MET cc_start: 0.9251 (mmm) cc_final: 0.8766 (mmp) REVERT: I 4251 ILE cc_start: 0.9607 (pt) cc_final: 0.9151 (tp) REVERT: I 4682 GLU cc_start: 0.9003 (tm-30) cc_final: 0.8594 (tm-30) REVERT: I 4743 MET cc_start: 0.8441 (mtm) cc_final: 0.7928 (mtt) REVERT: I 4815 ASP cc_start: 0.8061 (m-30) cc_final: 0.7677 (m-30) REVERT: I 4838 VAL cc_start: 0.9545 (m) cc_final: 0.9335 (p) REVERT: I 4854 VAL cc_start: 0.9032 (m) cc_final: 0.8768 (p) REVERT: I 4981 GLU cc_start: 0.8921 (mp0) cc_final: 0.8545 (mp0) REVERT: I 5036 LEU cc_start: 0.8783 (tp) cc_final: 0.8527 (tp) REVERT: G 19 GLU cc_start: 0.8997 (mt-10) cc_final: 0.8378 (mp0) REVERT: G 22 LEU cc_start: 0.9154 (mt) cc_final: 0.8894 (tp) REVERT: G 79 GLN cc_start: 0.9248 (tt0) cc_final: 0.8992 (tm-30) REVERT: G 177 GLU cc_start: 0.9073 (mt-10) cc_final: 0.8615 (tm-30) REVERT: G 403 MET cc_start: 0.9272 (mmt) cc_final: 0.9025 (mmt) REVERT: G 483 MET cc_start: 0.8559 (mmp) cc_final: 0.8320 (mmm) REVERT: G 523 TYR cc_start: 0.9192 (m-80) cc_final: 0.8473 (m-80) REVERT: G 664 PHE cc_start: 0.7233 (m-10) cc_final: 0.7015 (m-80) REVERT: G 960 MET cc_start: 0.8411 (mtm) cc_final: 0.8075 (mtt) REVERT: G 961 MET cc_start: 0.7575 (mmp) cc_final: 0.7232 (mmm) REVERT: G 1081 TYR cc_start: 0.8968 (m-80) cc_final: 0.8667 (m-80) REVERT: G 1152 MET cc_start: 0.8323 (mtp) cc_final: 0.7850 (mtm) REVERT: G 1637 MET cc_start: 0.8199 (ptm) cc_final: 0.7818 (ptm) REVERT: G 1648 MET cc_start: 0.9239 (ttp) cc_final: 0.8580 (tmm) REVERT: G 1713 ASP cc_start: 0.8360 (t0) cc_final: 0.8072 (t0) REVERT: G 1748 PHE cc_start: 0.8317 (t80) cc_final: 0.8050 (t80) REVERT: G 1851 MET cc_start: 0.8989 (mmm) cc_final: 0.8735 (mmt) REVERT: G 1940 CYS cc_start: 0.9549 (m) cc_final: 0.9152 (t) REVERT: G 2120 MET cc_start: 0.8879 (mtp) cc_final: 0.8601 (mtp) REVERT: G 2208 MET cc_start: 0.9045 (ttp) cc_final: 0.8541 (ttp) REVERT: G 2211 MET cc_start: 0.8974 (ttt) cc_final: 0.8743 (tmm) REVERT: G 2250 MET cc_start: 0.9383 (mmp) cc_final: 0.9122 (tpp) REVERT: G 2252 ASP cc_start: 0.9370 (m-30) cc_final: 0.9125 (m-30) REVERT: G 2290 LEU cc_start: 0.8434 (tp) cc_final: 0.7673 (tp) REVERT: G 2291 GLN cc_start: 0.8767 (mp10) cc_final: 0.8137 (mp10) REVERT: G 2295 LEU cc_start: 0.9568 (mt) cc_final: 0.8737 (mt) REVERT: G 2347 GLU cc_start: 0.8147 (pp20) cc_final: 0.7804 (pm20) REVERT: G 2790 MET cc_start: 0.0158 (mtp) cc_final: -0.0116 (mtp) REVERT: G 3723 MET cc_start: 0.9020 (mmt) cc_final: 0.8366 (mmp) REVERT: G 3729 MET cc_start: 0.9329 (mtm) cc_final: 0.9024 (mtm) REVERT: G 3768 SER cc_start: 0.8811 (m) cc_final: 0.8317 (p) REVERT: G 3921 ASP cc_start: 0.8890 (m-30) cc_final: 0.8618 (m-30) REVERT: G 3928 GLU cc_start: 0.9230 (tt0) cc_final: 0.8519 (tp30) REVERT: G 3932 ASP cc_start: 0.9097 (m-30) cc_final: 0.8742 (m-30) REVERT: G 3955 MET cc_start: 0.8780 (ttp) cc_final: 0.8507 (ttp) REVERT: G 4000 MET cc_start: 0.8610 (ttp) cc_final: 0.8406 (ttm) REVERT: G 4026 MET cc_start: 0.8837 (tmm) cc_final: 0.8529 (tmm) REVERT: G 4044 MET cc_start: 0.9423 (mtp) cc_final: 0.9032 (mtp) REVERT: G 4098 ASP cc_start: 0.9111 (t0) cc_final: 0.8796 (t0) REVERT: G 4120 ASN cc_start: 0.8830 (t0) cc_final: 0.8333 (p0) REVERT: G 4207 MET cc_start: 0.8896 (tpp) cc_final: 0.8521 (tpp) REVERT: G 4231 MET cc_start: 0.9286 (mmm) cc_final: 0.8803 (mmp) REVERT: G 4245 MET cc_start: 0.9366 (mmt) cc_final: 0.9072 (mmt) REVERT: G 4676 GLU cc_start: 0.9167 (pt0) cc_final: 0.8751 (tm-30) REVERT: G 4682 GLU cc_start: 0.9026 (tm-30) cc_final: 0.8573 (tm-30) REVERT: G 4743 MET cc_start: 0.8382 (mtm) cc_final: 0.7885 (mtt) REVERT: G 4940 PHE cc_start: 0.8796 (t80) cc_final: 0.8555 (t80) REVERT: G 4981 GLU cc_start: 0.8845 (mp0) cc_final: 0.8563 (mp0) REVERT: G 5036 LEU cc_start: 0.8625 (tp) cc_final: 0.8421 (tp) outliers start: 0 outliers final: 0 residues processed: 1147 average time/residue: 1.0407 time to fit residues: 2152.7613 Evaluate side-chains 864 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 864 time to evaluate : 9.421 ------------------------------------------------------------------------------- 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: 9.9990 chunk 15 optimal weight: 20.0000 chunk 32 optimal weight: 30.0000 chunk 26 optimal weight: 0.0470 chunk 0 optimal weight: 20.0000 chunk 19 optimal weight: 0.2980 chunk 34 optimal weight: 3.9990 chunk 9 optimal weight: 3.9990 chunk 13 optimal weight: 9.9990 chunk 7 optimal weight: 7.9990 chunk 22 optimal weight: 20.0000 overall best weight: 3.2684 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 105 HIS ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 495 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1693 GLN B1972 ASN B2005 GLN ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2884 ASN B3667 HIS B3927 GLN ** B4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4803 HIS E 105 HIS ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 495 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 520 ASN ** E 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 634 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1693 GLN E1972 ASN E2005 GLN ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3927 GLN ** E4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E4803 HIS I 105 HIS ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 495 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 634 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1693 GLN I1972 ASN ** I2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I3927 GLN ** I4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4250 GLN ** I4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4803 HIS G 105 HIS ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 495 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1693 GLN G1837 GLN G1972 ASN G2005 GLN ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G2291 GLN ** G3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G5031 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8112 moved from start: 0.3951 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= 0.214 Angle : 0.625 9.518 168736 Z= 0.320 Chirality : 0.039 0.279 19720 Planarity : 0.005 0.078 22200 Dihedral : 6.243 84.119 18292 Min Nonbonded Distance : 2.094 Molprobity Statistics. All-atom Clashscore : 13.31 Ramachandran Plot: Outliers : 0.12 % Allowed : 10.95 % Favored : 88.93 % Rotamer: Outliers : 0.01 % Allowed : 2.80 % Favored : 97.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 2.44 % Twisted General : 0.18 % 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: -1.70 (0.07), residues: 13356 helix: 0.19 (0.07), residues: 6020 sheet: -1.52 (0.16), residues: 1068 loop : -2.44 (0.08), residues: 6268 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP I3661 HIS 0.016 0.001 HIS B3667 PHE 0.023 0.001 PHE B4862 TYR 0.037 0.001 TYR I1712 ARG 0.008 0.000 ARG G1661 *********************** 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 1169 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1168 time to evaluate : 9.458 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: H 74 LEU cc_start: 0.8387 (mm) cc_final: 0.8183 (mm) REVERT: J 35 LYS cc_start: 0.8910 (tttm) cc_final: 0.8345 (tmtt) REVERT: J 74 LEU cc_start: 0.8399 (mm) cc_final: 0.8191 (mm) REVERT: B 22 LEU cc_start: 0.9123 (mt) cc_final: 0.8852 (tp) REVERT: B 79 GLN cc_start: 0.9189 (tt0) cc_final: 0.8943 (tm-30) REVERT: B 177 GLU cc_start: 0.9062 (mt-10) cc_final: 0.8591 (tm-30) REVERT: B 202 MET cc_start: 0.9030 (tpp) cc_final: 0.8782 (tpp) REVERT: B 523 TYR cc_start: 0.9204 (m-80) cc_final: 0.8480 (m-80) REVERT: B 757 PHE cc_start: 0.7250 (m-10) cc_final: 0.6663 (m-10) REVERT: B 960 MET cc_start: 0.8633 (mtm) cc_final: 0.8366 (mtm) REVERT: B 961 MET cc_start: 0.7337 (mmp) cc_final: 0.7076 (mmm) REVERT: B 1134 LEU cc_start: 0.9465 (mt) cc_final: 0.9189 (mt) REVERT: B 1183 GLU cc_start: 0.8707 (pm20) cc_final: 0.8478 (pm20) REVERT: B 1251 GLU cc_start: 0.8903 (tm-30) cc_final: 0.8688 (tm-30) REVERT: B 1601 MET cc_start: 0.8833 (mpp) cc_final: 0.8546 (mpp) REVERT: B 1636 MET cc_start: 0.8527 (ppp) cc_final: 0.8326 (ppp) REVERT: B 1648 MET cc_start: 0.9262 (ttp) cc_final: 0.8527 (tmm) REVERT: B 1940 CYS cc_start: 0.9539 (m) cc_final: 0.9176 (t) REVERT: B 2186 MET cc_start: 0.8727 (mmm) cc_final: 0.8474 (mmm) REVERT: B 2205 GLU cc_start: 0.9280 (pm20) cc_final: 0.9024 (pm20) REVERT: B 2211 MET cc_start: 0.8875 (tmm) cc_final: 0.8587 (tmm) REVERT: B 2252 ASP cc_start: 0.9361 (m-30) cc_final: 0.9104 (m-30) REVERT: B 2295 LEU cc_start: 0.9517 (mt) cc_final: 0.9287 (mt) REVERT: B 2423 MET cc_start: 0.9310 (ppp) cc_final: 0.8929 (ppp) REVERT: B 3723 MET cc_start: 0.8977 (mmt) cc_final: 0.8494 (mmp) REVERT: B 3729 MET cc_start: 0.9335 (mtm) cc_final: 0.9057 (mtm) REVERT: B 3757 GLU cc_start: 0.9095 (tp30) cc_final: 0.8279 (tp30) REVERT: B 3768 SER cc_start: 0.8708 (m) cc_final: 0.8244 (p) REVERT: B 3921 ASP cc_start: 0.8843 (m-30) cc_final: 0.8568 (m-30) REVERT: B 3928 GLU cc_start: 0.9214 (tt0) cc_final: 0.8572 (tp30) REVERT: B 3932 ASP cc_start: 0.9108 (m-30) cc_final: 0.8792 (m-30) REVERT: B 3955 MET cc_start: 0.8823 (ttp) cc_final: 0.8538 (ttt) REVERT: B 4000 MET cc_start: 0.8622 (ttp) cc_final: 0.8376 (ttm) REVERT: B 4026 MET cc_start: 0.8876 (tmm) cc_final: 0.8561 (tmm) REVERT: B 4098 ASP cc_start: 0.9060 (t0) cc_final: 0.8786 (t0) REVERT: B 4120 ASN cc_start: 0.8728 (t0) cc_final: 0.8225 (p0) REVERT: B 4207 MET cc_start: 0.8861 (tpp) cc_final: 0.8568 (tpp) REVERT: B 4231 MET cc_start: 0.9237 (mmm) cc_final: 0.8838 (mmt) REVERT: B 4251 ILE cc_start: 0.9593 (pt) cc_final: 0.9073 (tp) REVERT: B 4682 GLU cc_start: 0.8982 (tm-30) cc_final: 0.8597 (tm-30) REVERT: B 4743 MET cc_start: 0.8423 (mtm) cc_final: 0.8075 (mtp) REVERT: B 4815 ASP cc_start: 0.8244 (m-30) cc_final: 0.7810 (m-30) REVERT: B 4839 MET cc_start: 0.8666 (mmm) cc_final: 0.8443 (mtp) REVERT: B 4854 VAL cc_start: 0.9124 (m) cc_final: 0.8853 (p) REVERT: B 4981 GLU cc_start: 0.8913 (mp0) cc_final: 0.8634 (mp0) REVERT: B 5036 LEU cc_start: 0.8709 (tp) cc_final: 0.8433 (tp) REVERT: E 22 LEU cc_start: 0.9105 (mt) cc_final: 0.8832 (tp) REVERT: E 79 GLN cc_start: 0.9197 (tt0) cc_final: 0.8950 (tm-30) REVERT: E 177 GLU cc_start: 0.9114 (mt-10) cc_final: 0.8651 (tm-30) REVERT: E 202 MET cc_start: 0.9044 (tpp) cc_final: 0.8758 (tpp) REVERT: E 523 TYR cc_start: 0.9214 (m-80) cc_final: 0.8466 (m-80) REVERT: E 757 PHE cc_start: 0.7263 (m-10) cc_final: 0.6654 (m-10) REVERT: E 960 MET cc_start: 0.8625 (mtm) cc_final: 0.8358 (mtm) REVERT: E 961 MET cc_start: 0.7021 (mmp) cc_final: 0.6795 (mmm) REVERT: E 1134 LEU cc_start: 0.9541 (mt) cc_final: 0.9253 (mt) REVERT: E 1183 GLU cc_start: 0.8776 (pm20) cc_final: 0.8511 (pm20) REVERT: E 1601 MET cc_start: 0.8849 (mpp) cc_final: 0.8571 (mpp) REVERT: E 1648 MET cc_start: 0.9288 (ttp) cc_final: 0.8533 (tmm) REVERT: E 1940 CYS cc_start: 0.9533 (m) cc_final: 0.9077 (t) REVERT: E 2211 MET cc_start: 0.8772 (tmm) cc_final: 0.8482 (tmm) REVERT: E 2295 LEU cc_start: 0.9535 (mt) cc_final: 0.9296 (mt) REVERT: E 2347 GLU cc_start: 0.8190 (pp20) cc_final: 0.7837 (pm20) REVERT: E 2757 LYS cc_start: 0.5976 (mttt) cc_final: 0.5749 (tttm) REVERT: E 2816 MET cc_start: -0.2033 (ttt) cc_final: -0.2310 (tmm) REVERT: E 3667 HIS cc_start: 0.8059 (t-90) cc_final: 0.7623 (t-170) REVERT: E 3729 MET cc_start: 0.9329 (mtm) cc_final: 0.9074 (mtm) REVERT: E 3757 GLU cc_start: 0.9064 (tp30) cc_final: 0.8441 (tm-30) REVERT: E 3768 SER cc_start: 0.8703 (m) cc_final: 0.8248 (p) REVERT: E 3778 MET cc_start: 0.9053 (ppp) cc_final: 0.8771 (ppp) REVERT: E 3897 ASN cc_start: 0.8771 (t0) cc_final: 0.8436 (t0) REVERT: E 3921 ASP cc_start: 0.8875 (m-30) cc_final: 0.8585 (m-30) REVERT: E 3928 GLU cc_start: 0.9316 (tt0) cc_final: 0.8617 (tp30) REVERT: E 3932 ASP cc_start: 0.9122 (m-30) cc_final: 0.8807 (m-30) REVERT: E 4001 MET cc_start: 0.9249 (tpp) cc_final: 0.8761 (mmm) REVERT: E 4044 MET cc_start: 0.9393 (mtp) cc_final: 0.9032 (mtp) REVERT: E 4098 ASP cc_start: 0.9043 (t0) cc_final: 0.8782 (t0) REVERT: E 4120 ASN cc_start: 0.8888 (t0) cc_final: 0.8335 (p0) REVERT: E 4207 MET cc_start: 0.8953 (tpp) cc_final: 0.8654 (tpp) REVERT: E 4231 MET cc_start: 0.9285 (mmm) cc_final: 0.8786 (mmp) REVERT: E 4245 MET cc_start: 0.9386 (mmt) cc_final: 0.9013 (mmt) REVERT: E 4251 ILE cc_start: 0.9637 (pt) cc_final: 0.9143 (tp) REVERT: E 4682 GLU cc_start: 0.9007 (tm-30) cc_final: 0.8602 (tm-30) REVERT: E 4743 MET cc_start: 0.8314 (mtm) cc_final: 0.8011 (mtp) REVERT: E 4815 ASP cc_start: 0.8145 (m-30) cc_final: 0.7598 (m-30) REVERT: E 4981 GLU cc_start: 0.8973 (mp0) cc_final: 0.8591 (mp0) REVERT: E 5012 LYS cc_start: 0.9553 (tmtt) cc_final: 0.9287 (tmtt) REVERT: I 22 LEU cc_start: 0.9124 (mt) cc_final: 0.8875 (tp) REVERT: I 79 GLN cc_start: 0.9261 (tt0) cc_final: 0.8946 (tm-30) REVERT: I 177 GLU cc_start: 0.9096 (mt-10) cc_final: 0.8598 (tm-30) REVERT: I 202 MET cc_start: 0.8791 (tpp) cc_final: 0.8567 (tpp) REVERT: I 523 TYR cc_start: 0.9227 (m-80) cc_final: 0.8516 (m-80) REVERT: I 924 MET cc_start: 0.9261 (ppp) cc_final: 0.8890 (mtt) REVERT: I 960 MET cc_start: 0.8608 (mtm) cc_final: 0.8330 (mtm) REVERT: I 961 MET cc_start: 0.7446 (mmp) cc_final: 0.7193 (mmm) REVERT: I 1081 TYR cc_start: 0.8978 (m-80) cc_final: 0.8730 (m-80) REVERT: I 1134 LEU cc_start: 0.9467 (mt) cc_final: 0.9194 (mt) REVERT: I 1152 MET cc_start: 0.8352 (mtp) cc_final: 0.7768 (mtm) REVERT: I 1183 GLU cc_start: 0.8778 (pm20) cc_final: 0.8562 (pm20) REVERT: I 1713 ASP cc_start: 0.8283 (t0) cc_final: 0.8049 (t0) REVERT: I 1940 CYS cc_start: 0.9566 (m) cc_final: 0.9215 (t) REVERT: I 2186 MET cc_start: 0.9071 (mmp) cc_final: 0.8840 (mmm) REVERT: I 2205 GLU cc_start: 0.9235 (pm20) cc_final: 0.9016 (pm20) REVERT: I 2208 MET cc_start: 0.9068 (ttp) cc_final: 0.8836 (ttt) REVERT: I 2211 MET cc_start: 0.8776 (tmm) cc_final: 0.8491 (tmm) REVERT: I 2250 MET cc_start: 0.9320 (mmm) cc_final: 0.8952 (tpp) REVERT: I 2252 ASP cc_start: 0.9344 (m-30) cc_final: 0.9072 (m-30) REVERT: I 2295 LEU cc_start: 0.9512 (mt) cc_final: 0.9248 (mt) REVERT: I 2423 MET cc_start: 0.9309 (ppp) cc_final: 0.8916 (ppp) REVERT: I 2816 MET cc_start: -0.2881 (tpp) cc_final: -0.3136 (tpp) REVERT: I 2874 MET cc_start: 0.1586 (mtp) cc_final: 0.0846 (tpt) REVERT: I 3729 MET cc_start: 0.9328 (mtm) cc_final: 0.9058 (mtm) REVERT: I 3768 SER cc_start: 0.8691 (m) cc_final: 0.8243 (p) REVERT: I 3778 MET cc_start: 0.9091 (ppp) cc_final: 0.8845 (ppp) REVERT: I 3921 ASP cc_start: 0.8892 (m-30) cc_final: 0.8606 (m-30) REVERT: I 3928 GLU cc_start: 0.9204 (tt0) cc_final: 0.8530 (tp30) REVERT: I 3932 ASP cc_start: 0.9128 (m-30) cc_final: 0.8807 (m-30) REVERT: I 4026 MET cc_start: 0.8849 (tmm) cc_final: 0.8546 (tmm) REVERT: I 4044 MET cc_start: 0.9425 (mtp) cc_final: 0.9061 (mtp) REVERT: I 4120 ASN cc_start: 0.8741 (t0) cc_final: 0.8219 (p0) REVERT: I 4207 MET cc_start: 0.8853 (tpp) cc_final: 0.8430 (tpp) REVERT: I 4209 GLN cc_start: 0.9252 (mp10) cc_final: 0.8951 (mp10) REVERT: I 4231 MET cc_start: 0.9223 (mmm) cc_final: 0.8738 (mmp) REVERT: I 4251 ILE cc_start: 0.9602 (pt) cc_final: 0.9184 (tp) REVERT: I 4682 GLU cc_start: 0.9036 (tm-30) cc_final: 0.8571 (tm-30) REVERT: I 4743 MET cc_start: 0.8403 (mtm) cc_final: 0.8038 (mtp) REVERT: I 4769 MET cc_start: 0.6177 (tmm) cc_final: 0.5931 (tmm) REVERT: I 4815 ASP cc_start: 0.8127 (m-30) cc_final: 0.7750 (m-30) REVERT: I 4854 VAL cc_start: 0.9069 (m) cc_final: 0.8759 (p) REVERT: I 4981 GLU cc_start: 0.8954 (mp0) cc_final: 0.8526 (mp0) REVERT: G 22 LEU cc_start: 0.9126 (mt) cc_final: 0.8863 (tp) REVERT: G 79 GLN cc_start: 0.9258 (tt0) cc_final: 0.8944 (tm-30) REVERT: G 107 ILE cc_start: 0.9167 (mt) cc_final: 0.8956 (mp) REVERT: G 177 GLU cc_start: 0.9091 (mt-10) cc_final: 0.8591 (tm-30) REVERT: G 202 MET cc_start: 0.9045 (tpp) cc_final: 0.8759 (tpp) REVERT: G 523 TYR cc_start: 0.9202 (m-80) cc_final: 0.8490 (m-80) REVERT: G 924 MET cc_start: 0.9293 (ppp) cc_final: 0.8959 (mtp) REVERT: G 960 MET cc_start: 0.8522 (mtm) cc_final: 0.8152 (mtt) REVERT: G 961 MET cc_start: 0.7534 (mmp) cc_final: 0.7222 (mmm) REVERT: G 1081 TYR cc_start: 0.8954 (m-80) cc_final: 0.8709 (m-80) REVERT: G 1134 LEU cc_start: 0.9456 (mt) cc_final: 0.9182 (mt) REVERT: G 1152 MET cc_start: 0.8343 (mtp) cc_final: 0.7966 (mtm) REVERT: G 1183 GLU cc_start: 0.8754 (pm20) cc_final: 0.8523 (pm20) REVERT: G 1636 MET cc_start: 0.8517 (ppp) cc_final: 0.8237 (ppp) REVERT: G 1637 MET cc_start: 0.8162 (ptm) cc_final: 0.7785 (ptm) REVERT: G 1648 MET cc_start: 0.9239 (ttp) cc_final: 0.8510 (tmm) REVERT: G 1713 ASP cc_start: 0.8289 (t0) cc_final: 0.8058 (t0) REVERT: G 1730 MET cc_start: 0.8523 (ppp) cc_final: 0.8318 (ppp) REVERT: G 1851 MET cc_start: 0.8840 (mmm) cc_final: 0.8613 (mmt) REVERT: G 1940 CYS cc_start: 0.9562 (m) cc_final: 0.9143 (t) REVERT: G 2186 MET cc_start: 0.9130 (mmp) cc_final: 0.8861 (mmm) REVERT: G 2208 MET cc_start: 0.9073 (ttp) cc_final: 0.8615 (ttt) REVERT: G 2211 MET cc_start: 0.8998 (ttt) cc_final: 0.8734 (tmm) REVERT: G 2252 ASP cc_start: 0.9374 (m-30) cc_final: 0.9155 (m-30) REVERT: G 2295 LEU cc_start: 0.9585 (mt) cc_final: 0.9185 (mt) REVERT: G 2790 MET cc_start: 0.0218 (mtp) cc_final: -0.0044 (mtp) REVERT: G 3673 MET cc_start: 0.8996 (mmp) cc_final: 0.8736 (mmp) REVERT: G 3729 MET cc_start: 0.9339 (mtm) cc_final: 0.9081 (mtm) REVERT: G 3768 SER cc_start: 0.8660 (m) cc_final: 0.8153 (p) REVERT: G 3921 ASP cc_start: 0.8894 (m-30) cc_final: 0.8602 (m-30) REVERT: G 3928 GLU cc_start: 0.9233 (tt0) cc_final: 0.8643 (tp30) REVERT: G 3932 ASP cc_start: 0.9087 (m-30) cc_final: 0.8805 (m-30) REVERT: G 4023 MET cc_start: 0.9238 (tmm) cc_final: 0.8947 (tpt) REVERT: G 4026 MET cc_start: 0.8817 (tmm) cc_final: 0.8442 (tmm) REVERT: G 4044 MET cc_start: 0.9390 (mtp) cc_final: 0.9003 (mtp) REVERT: G 4050 GLU cc_start: 0.8493 (pp20) cc_final: 0.8123 (pp20) REVERT: G 4098 ASP cc_start: 0.9021 (t0) cc_final: 0.8733 (t0) REVERT: G 4120 ASN cc_start: 0.8815 (t0) cc_final: 0.8331 (p0) REVERT: G 4207 MET cc_start: 0.8896 (tpp) cc_final: 0.8506 (tpp) REVERT: G 4209 GLN cc_start: 0.9173 (mp10) cc_final: 0.8972 (mp10) REVERT: G 4231 MET cc_start: 0.9298 (mmm) cc_final: 0.8852 (mmt) REVERT: G 4245 MET cc_start: 0.9361 (mmt) cc_final: 0.9052 (mmt) REVERT: G 4676 GLU cc_start: 0.9169 (pt0) cc_final: 0.8769 (tm-30) REVERT: G 4681 LEU cc_start: 0.9613 (mt) cc_final: 0.9350 (tp) REVERT: G 4743 MET cc_start: 0.8327 (mtm) cc_final: 0.8017 (mtp) REVERT: G 4821 LYS cc_start: 0.9539 (ttpt) cc_final: 0.9333 (ttpp) REVERT: G 4981 GLU cc_start: 0.8891 (mp0) cc_final: 0.8567 (mp0) outliers start: 1 outliers final: 0 residues processed: 1168 average time/residue: 1.0050 time to fit residues: 2105.9279 Evaluate side-chains 865 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 865 time to evaluate : 9.520 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 9 optimal weight: 0.9980 chunk 38 optimal weight: 20.0000 chunk 32 optimal weight: 30.0000 chunk 17 optimal weight: 9.9990 chunk 3 optimal weight: 0.7980 chunk 12 optimal weight: 30.0000 chunk 20 optimal weight: 20.0000 chunk 37 optimal weight: 10.0000 chunk 4 optimal weight: 8.9990 chunk 22 optimal weight: 20.0000 chunk 28 optimal weight: 9.9990 overall best weight: 6.1586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 284 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 634 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1084 GLN ** B1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1598 GLN ** B1837 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1972 ASN ** B2036 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2872 GLN ** B3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B3781 GLN B3895 HIS ** B3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 284 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 634 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1084 GLN ** E1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1206 GLN ** E1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1598 GLN ** E1837 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1972 ASN ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E2291 GLN E2872 GLN E3643 ASN E3781 GLN ** E3900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 284 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 634 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I1084 GLN I1158 ASN ** I1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1598 GLN ** I1837 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I1972 ASN ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I2872 GLN I3643 ASN I3667 HIS I3781 GLN I3895 HIS ** I3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4250 GLN ** I4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 284 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 634 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G1084 GLN G1158 ASN ** G1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1598 GLN G1972 ASN ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G3643 ASN G3667 HIS G3781 GLN G3895 HIS ** G3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4020 GLN ** G4223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4250 GLN ** G4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G5031 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 34 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8176 moved from start: 0.4443 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.097 123720 Z= 0.367 Angle : 0.749 11.778 168736 Z= 0.384 Chirality : 0.042 0.245 19720 Planarity : 0.005 0.082 22200 Dihedral : 6.411 79.250 18292 Min Nonbonded Distance : 2.062 Molprobity Statistics. All-atom Clashscore : 18.63 Ramachandran Plot: Outliers : 0.10 % Allowed : 12.73 % Favored : 87.17 % Rotamer: Outliers : 0.05 % Allowed : 2.72 % Favored : 97.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 2.44 % Twisted General : 0.19 % 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: -1.93 (0.07), residues: 13356 helix: -0.08 (0.07), residues: 6092 sheet: -1.57 (0.16), residues: 1008 loop : -2.51 (0.08), residues: 6256 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.052 0.002 TRP I3661 HIS 0.017 0.002 HIS I3667 PHE 0.027 0.002 PHE G4862 TYR 0.046 0.002 TYR I1712 ARG 0.015 0.001 ARG A 40 *********************** 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 1072 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 1067 time to evaluate : 9.633 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: F 13 ARG cc_start: 0.9129 (ptp-170) cc_final: 0.8883 (ptp90) REVERT: A 13 ARG cc_start: 0.9129 (ptp-170) cc_final: 0.8897 (ptp90) REVERT: A 74 LEU cc_start: 0.8502 (mm) cc_final: 0.8139 (mm) REVERT: H 13 ARG cc_start: 0.9108 (ptp-170) cc_final: 0.8798 (ptp90) REVERT: B 79 GLN cc_start: 0.9200 (tt0) cc_final: 0.8958 (tm-30) REVERT: B 107 ILE cc_start: 0.9130 (mt) cc_final: 0.8912 (mp) REVERT: B 177 GLU cc_start: 0.9110 (mt-10) cc_final: 0.8685 (tm-30) REVERT: B 523 TYR cc_start: 0.9237 (m-80) cc_final: 0.8496 (m-80) REVERT: B 960 MET cc_start: 0.8714 (mtm) cc_final: 0.8357 (mtt) REVERT: B 1100 MET cc_start: 0.8198 (ptp) cc_final: 0.7859 (ptp) REVERT: B 1134 LEU cc_start: 0.9474 (mt) cc_final: 0.9267 (mt) REVERT: B 1152 MET cc_start: 0.8540 (mtm) cc_final: 0.8155 (mtm) REVERT: B 1183 GLU cc_start: 0.8811 (pm20) cc_final: 0.8570 (pm20) REVERT: B 1636 MET cc_start: 0.8579 (ppp) cc_final: 0.8357 (ppp) REVERT: B 1637 MET cc_start: 0.8257 (ptm) cc_final: 0.7963 (ppp) REVERT: B 1940 CYS cc_start: 0.9526 (m) cc_final: 0.9247 (t) REVERT: B 2186 MET cc_start: 0.8969 (mmm) cc_final: 0.8754 (mmm) REVERT: B 2205 GLU cc_start: 0.9210 (pm20) cc_final: 0.9008 (pm20) REVERT: B 2211 MET cc_start: 0.8877 (tmm) cc_final: 0.8625 (tmm) REVERT: B 2250 MET cc_start: 0.9382 (mmp) cc_final: 0.9127 (tpp) REVERT: B 2290 LEU cc_start: 0.8392 (tp) cc_final: 0.7641 (tp) REVERT: B 2291 GLN cc_start: 0.9023 (mp10) cc_final: 0.8187 (mp10) REVERT: B 2295 LEU cc_start: 0.9571 (mt) cc_final: 0.8761 (mt) REVERT: B 2423 MET cc_start: 0.9190 (ppp) cc_final: 0.8865 (ppp) REVERT: B 3729 MET cc_start: 0.9354 (mtm) cc_final: 0.9086 (mtm) REVERT: B 3768 SER cc_start: 0.8617 (m) cc_final: 0.8194 (p) REVERT: B 3921 ASP cc_start: 0.8900 (m-30) cc_final: 0.8618 (m-30) REVERT: B 3928 GLU cc_start: 0.9293 (tt0) cc_final: 0.8691 (tp30) REVERT: B 3932 ASP cc_start: 0.9173 (m-30) cc_final: 0.8816 (m-30) REVERT: B 3955 MET cc_start: 0.8516 (ttp) cc_final: 0.6783 (ttt) REVERT: B 3999 MET cc_start: 0.8863 (tpt) cc_final: 0.8519 (tpp) REVERT: B 4026 MET cc_start: 0.8950 (tmm) cc_final: 0.8588 (tmm) REVERT: B 4120 ASN cc_start: 0.8737 (t0) cc_final: 0.8227 (p0) REVERT: B 4231 MET cc_start: 0.9238 (mmm) cc_final: 0.8913 (mmt) REVERT: B 4743 MET cc_start: 0.8514 (mtm) cc_final: 0.7926 (mtt) REVERT: B 4796 MET cc_start: 0.9170 (ttp) cc_final: 0.8893 (ttp) REVERT: B 4815 ASP cc_start: 0.8341 (m-30) cc_final: 0.8119 (m-30) REVERT: B 4981 GLU cc_start: 0.9016 (mp0) cc_final: 0.8730 (mp0) REVERT: E 79 GLN cc_start: 0.9191 (tt0) cc_final: 0.8960 (tm-30) REVERT: E 107 ILE cc_start: 0.9133 (mt) cc_final: 0.8908 (mp) REVERT: E 177 GLU cc_start: 0.9105 (mt-10) cc_final: 0.8668 (tm-30) REVERT: E 202 MET cc_start: 0.9029 (tpp) cc_final: 0.8813 (tpp) REVERT: E 523 TYR cc_start: 0.9221 (m-80) cc_final: 0.8432 (m-80) REVERT: E 960 MET cc_start: 0.8683 (mtm) cc_final: 0.8321 (mtt) REVERT: E 1100 MET cc_start: 0.8276 (ptp) cc_final: 0.8007 (ptp) REVERT: E 1134 LEU cc_start: 0.9483 (mt) cc_final: 0.9277 (mt) REVERT: E 1152 MET cc_start: 0.8545 (mtm) cc_final: 0.8163 (mtm) REVERT: E 1183 GLU cc_start: 0.8803 (pm20) cc_final: 0.8549 (pm20) REVERT: E 1636 MET cc_start: 0.8501 (ppp) cc_final: 0.8191 (ppp) REVERT: E 1637 MET cc_start: 0.8294 (ptm) cc_final: 0.8054 (ppp) REVERT: E 1940 CYS cc_start: 0.9526 (m) cc_final: 0.9159 (t) REVERT: E 2186 MET cc_start: 0.8882 (mmm) cc_final: 0.8666 (mmm) REVERT: E 2211 MET cc_start: 0.8870 (tmm) cc_final: 0.8568 (tmm) REVERT: E 2250 MET cc_start: 0.9414 (mmm) cc_final: 0.9030 (tpp) REVERT: E 2291 GLN cc_start: 0.9041 (mp-120) cc_final: 0.8584 (mp10) REVERT: E 2295 LEU cc_start: 0.9554 (mt) cc_final: 0.9225 (mt) REVERT: E 2347 GLU cc_start: 0.8350 (pp20) cc_final: 0.7936 (pm20) REVERT: E 3667 HIS cc_start: 0.8197 (t-90) cc_final: 0.7809 (t-170) REVERT: E 3729 MET cc_start: 0.9327 (mtm) cc_final: 0.9070 (mtm) REVERT: E 3768 SER cc_start: 0.8691 (m) cc_final: 0.8242 (p) REVERT: E 3778 MET cc_start: 0.9039 (ppp) cc_final: 0.8759 (ppp) REVERT: E 3897 ASN cc_start: 0.9003 (t0) cc_final: 0.8689 (t0) REVERT: E 3921 ASP cc_start: 0.8993 (m-30) cc_final: 0.8747 (m-30) REVERT: E 3928 GLU cc_start: 0.9277 (tt0) cc_final: 0.8640 (tp30) REVERT: E 3932 ASP cc_start: 0.9192 (m-30) cc_final: 0.8840 (m-30) REVERT: E 3955 MET cc_start: 0.8853 (ttp) cc_final: 0.8598 (ttp) REVERT: E 4000 MET cc_start: 0.8667 (ttp) cc_final: 0.8360 (ttm) REVERT: E 4044 MET cc_start: 0.9339 (mtp) cc_final: 0.9058 (mtp) REVERT: E 4120 ASN cc_start: 0.8912 (t0) cc_final: 0.8403 (p0) REVERT: E 4207 MET cc_start: 0.8988 (tpp) cc_final: 0.8770 (tpp) REVERT: E 4231 MET cc_start: 0.9297 (mmm) cc_final: 0.9027 (mmt) REVERT: E 4245 MET cc_start: 0.9407 (mmt) cc_final: 0.9106 (mmt) REVERT: E 4682 GLU cc_start: 0.8986 (tm-30) cc_final: 0.8587 (tm-30) REVERT: E 4743 MET cc_start: 0.8490 (mtm) cc_final: 0.7951 (mtt) REVERT: E 4796 MET cc_start: 0.9190 (ttp) cc_final: 0.8921 (ttp) REVERT: E 4815 ASP cc_start: 0.8349 (m-30) cc_final: 0.8143 (m-30) REVERT: E 4981 GLU cc_start: 0.9061 (mp0) cc_final: 0.8704 (mp0) REVERT: E 5012 LYS cc_start: 0.9444 (tmtt) cc_final: 0.9198 (tmtt) REVERT: I 79 GLN cc_start: 0.9288 (tt0) cc_final: 0.8993 (tm-30) REVERT: I 177 GLU cc_start: 0.9113 (mt-10) cc_final: 0.8659 (tm-30) REVERT: I 202 MET cc_start: 0.8908 (tpp) cc_final: 0.8640 (tpp) REVERT: I 523 TYR cc_start: 0.9253 (m-80) cc_final: 0.8527 (m-80) REVERT: I 924 MET cc_start: 0.9268 (ppp) cc_final: 0.8875 (mtt) REVERT: I 960 MET cc_start: 0.8612 (mtm) cc_final: 0.8230 (mtt) REVERT: I 1081 TYR cc_start: 0.9112 (m-80) cc_final: 0.8807 (m-80) REVERT: I 1100 MET cc_start: 0.8168 (ptp) cc_final: 0.7783 (ptp) REVERT: I 1134 LEU cc_start: 0.9457 (mt) cc_final: 0.9255 (mt) REVERT: I 1152 MET cc_start: 0.8332 (mtp) cc_final: 0.7928 (mtm) REVERT: I 1183 GLU cc_start: 0.8823 (pm20) cc_final: 0.8588 (pm20) REVERT: I 1636 MET cc_start: 0.8436 (ppp) cc_final: 0.8185 (ppp) REVERT: I 1940 CYS cc_start: 0.9533 (m) cc_final: 0.9205 (t) REVERT: I 2186 MET cc_start: 0.9129 (mmp) cc_final: 0.8796 (mmm) REVERT: I 2211 MET cc_start: 0.8861 (tmm) cc_final: 0.8522 (tmm) REVERT: I 2250 MET cc_start: 0.9313 (mmm) cc_final: 0.8989 (tpp) REVERT: I 2252 ASP cc_start: 0.9345 (m-30) cc_final: 0.9120 (m-30) REVERT: I 2295 LEU cc_start: 0.9549 (mt) cc_final: 0.9158 (mt) REVERT: I 2423 MET cc_start: 0.9194 (ppp) cc_final: 0.8856 (ppp) REVERT: I 3729 MET cc_start: 0.9331 (mtm) cc_final: 0.8989 (mtm) REVERT: I 3768 SER cc_start: 0.8693 (m) cc_final: 0.8233 (p) REVERT: I 3778 MET cc_start: 0.9111 (ppp) cc_final: 0.8833 (ppp) REVERT: I 3921 ASP cc_start: 0.8952 (m-30) cc_final: 0.8647 (m-30) REVERT: I 3928 GLU cc_start: 0.9296 (tt0) cc_final: 0.8725 (tp30) REVERT: I 3932 ASP cc_start: 0.9212 (m-30) cc_final: 0.8876 (m-30) REVERT: I 3999 MET cc_start: 0.8841 (tpt) cc_final: 0.8580 (tpp) REVERT: I 4026 MET cc_start: 0.8930 (tmm) cc_final: 0.8599 (tmm) REVERT: I 4044 MET cc_start: 0.9327 (mtp) cc_final: 0.8989 (mtp) REVERT: I 4120 ASN cc_start: 0.8757 (t0) cc_final: 0.8280 (p0) REVERT: I 4231 MET cc_start: 0.9238 (mmm) cc_final: 0.8901 (mmt) REVERT: I 4743 MET cc_start: 0.8538 (mtm) cc_final: 0.8088 (mtp) REVERT: I 4815 ASP cc_start: 0.8365 (m-30) cc_final: 0.8157 (m-30) REVERT: I 4981 GLU cc_start: 0.9033 (mp0) cc_final: 0.8701 (mp0) REVERT: G 79 GLN cc_start: 0.9287 (tt0) cc_final: 0.8988 (tm-30) REVERT: G 107 ILE cc_start: 0.9170 (mt) cc_final: 0.8951 (mp) REVERT: G 177 GLU cc_start: 0.9092 (mt-10) cc_final: 0.8673 (tm-30) REVERT: G 523 TYR cc_start: 0.9241 (m-80) cc_final: 0.8511 (m-80) REVERT: G 924 MET cc_start: 0.9271 (ppp) cc_final: 0.8893 (mtt) REVERT: G 960 MET cc_start: 0.8588 (mtm) cc_final: 0.8215 (mtt) REVERT: G 1100 MET cc_start: 0.8049 (ptp) cc_final: 0.7641 (ptp) REVERT: G 1152 MET cc_start: 0.8349 (mtp) cc_final: 0.7955 (mtm) REVERT: G 1183 GLU cc_start: 0.8806 (pm20) cc_final: 0.8559 (pm20) REVERT: G 1636 MET cc_start: 0.8584 (ppp) cc_final: 0.8274 (ppp) REVERT: G 1637 MET cc_start: 0.8369 (ptm) cc_final: 0.7918 (ptm) REVERT: G 1730 MET cc_start: 0.8663 (ppp) cc_final: 0.8453 (ppp) REVERT: G 1940 CYS cc_start: 0.9518 (m) cc_final: 0.9225 (t) REVERT: G 2120 MET cc_start: 0.9045 (mtp) cc_final: 0.8834 (mtp) REVERT: G 2186 MET cc_start: 0.9145 (mmp) cc_final: 0.8823 (mmm) REVERT: G 2208 MET cc_start: 0.8970 (ttp) cc_final: 0.8618 (ttp) REVERT: G 2211 MET cc_start: 0.8960 (ttt) cc_final: 0.8705 (tmm) REVERT: G 2252 ASP cc_start: 0.9327 (m-30) cc_final: 0.9016 (m-30) REVERT: G 2291 GLN cc_start: 0.8913 (mp-120) cc_final: 0.8485 (mp10) REVERT: G 2295 LEU cc_start: 0.9577 (mt) cc_final: 0.9233 (mt) REVERT: G 3729 MET cc_start: 0.9345 (mtm) cc_final: 0.9072 (mtm) REVERT: G 3768 SER cc_start: 0.8677 (m) cc_final: 0.8274 (p) REVERT: G 3921 ASP cc_start: 0.8976 (m-30) cc_final: 0.8707 (m-30) REVERT: G 3928 GLU cc_start: 0.9324 (tt0) cc_final: 0.8732 (tp30) REVERT: G 3932 ASP cc_start: 0.9143 (m-30) cc_final: 0.8827 (m-30) REVERT: G 4023 MET cc_start: 0.9283 (tmm) cc_final: 0.9013 (tpt) REVERT: G 4026 MET cc_start: 0.8903 (tmm) cc_final: 0.8483 (tmm) REVERT: G 4044 MET cc_start: 0.9310 (mtp) cc_final: 0.8954 (mtp) REVERT: G 4057 MET cc_start: 0.9308 (mtp) cc_final: 0.9062 (ttp) REVERT: G 4120 ASN cc_start: 0.8662 (t0) cc_final: 0.8224 (p0) REVERT: G 4231 MET cc_start: 0.9342 (mmm) cc_final: 0.8985 (mmt) REVERT: G 4245 MET cc_start: 0.9391 (mmt) cc_final: 0.9116 (mmt) REVERT: G 4743 MET cc_start: 0.8464 (mtm) cc_final: 0.8037 (mtp) REVERT: G 4815 ASP cc_start: 0.8068 (p0) cc_final: 0.7768 (m-30) REVERT: G 4981 GLU cc_start: 0.8989 (mp0) cc_final: 0.8627 (mp0) outliers start: 5 outliers final: 1 residues processed: 1072 average time/residue: 0.9618 time to fit residues: 1849.1613 Evaluate side-chains 825 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 824 time to evaluate : 9.428 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 21 optimal weight: 20.0000 chunk 32 optimal weight: 20.0000 chunk 38 optimal weight: 10.0000 chunk 24 optimal weight: 2.9990 chunk 23 optimal weight: 9.9990 chunk 17 optimal weight: 7.9990 chunk 15 optimal weight: 20.0000 chunk 11 optimal weight: 30.0000 chunk 7 optimal weight: 8.9990 chunk 26 optimal weight: 4.9990 chunk 19 optimal weight: 5.9990 overall best weight: 6.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 284 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 634 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1206 GLN B1691 GLN ** B1837 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1972 ASN ** B2036 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2291 GLN B2872 GLN B3667 HIS B3781 GLN ** B3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 284 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 634 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 921 ASN ** E1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1691 GLN ** E1837 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1972 ASN ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2872 GLN E3895 HIS ** E3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3946 GLN ** E4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 284 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 634 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I1206 GLN ** I1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1691 GLN ** I1837 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I1972 ASN ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I2291 GLN I2872 GLN I3781 GLN ** I3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4250 GLN ** I4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 284 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 379 HIS ** G 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1206 GLN ** G1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1691 GLN G1972 ASN ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G2291 GLN ** G3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G4020 GLN ** G4223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8183 moved from start: 0.4742 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.089 123720 Z= 0.353 Angle : 0.733 11.772 168736 Z= 0.377 Chirality : 0.042 0.422 19720 Planarity : 0.005 0.093 22200 Dihedral : 6.452 77.087 18292 Min Nonbonded Distance : 2.066 Molprobity Statistics. All-atom Clashscore : 18.01 Ramachandran Plot: Outliers : 0.11 % Allowed : 12.18 % Favored : 87.71 % Rotamer: Outliers : 0.02 % Allowed : 1.75 % Favored : 98.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 2.44 % Twisted General : 0.19 % 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: -1.98 (0.07), residues: 13356 helix: -0.10 (0.06), residues: 6080 sheet: -1.55 (0.16), residues: 1004 loop : -2.57 (0.08), residues: 6272 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.065 0.002 TRP E3661 HIS 0.016 0.002 HIS B3667 PHE 0.020 0.002 PHE G4807 TYR 0.047 0.002 TYR I1712 ARG 0.014 0.001 ARG H 40 *********************** 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 1044 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 1042 time to evaluate : 8.780 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: F 13 ARG cc_start: 0.9098 (ptp-170) cc_final: 0.8896 (ptp90) REVERT: A 34 LYS cc_start: 0.8647 (mmtt) cc_final: 0.8194 (mppt) REVERT: H 13 ARG cc_start: 0.9059 (ptp-170) cc_final: 0.8811 (ptp90) REVERT: B 79 GLN cc_start: 0.9233 (tt0) cc_final: 0.8971 (tm-30) REVERT: B 81 MET cc_start: 0.9195 (tpp) cc_final: 0.8989 (tmm) REVERT: B 107 ILE cc_start: 0.9141 (mt) cc_final: 0.8917 (mp) REVERT: B 202 MET cc_start: 0.9103 (tpp) cc_final: 0.8879 (tpp) REVERT: B 523 TYR cc_start: 0.9254 (m-80) cc_final: 0.8537 (m-80) REVERT: B 960 MET cc_start: 0.8707 (mtm) cc_final: 0.8334 (mtt) REVERT: B 1100 MET cc_start: 0.8226 (ptp) cc_final: 0.7997 (ptp) REVERT: B 1134 LEU cc_start: 0.9540 (mt) cc_final: 0.9324 (mt) REVERT: B 1152 MET cc_start: 0.8521 (mtm) cc_final: 0.8142 (mtm) REVERT: B 1183 GLU cc_start: 0.8841 (pm20) cc_final: 0.8596 (pm20) REVERT: B 1636 MET cc_start: 0.8592 (ppp) cc_final: 0.8306 (ppp) REVERT: B 1940 CYS cc_start: 0.9551 (m) cc_final: 0.9195 (t) REVERT: B 2120 MET cc_start: 0.8927 (mtp) cc_final: 0.8686 (mtp) REVERT: B 2211 MET cc_start: 0.8851 (tmm) cc_final: 0.8589 (tmm) REVERT: B 2295 LEU cc_start: 0.9533 (mt) cc_final: 0.9133 (mt) REVERT: B 2423 MET cc_start: 0.9202 (ppp) cc_final: 0.8773 (ppp) REVERT: B 2874 MET cc_start: 0.0953 (mtp) cc_final: 0.0735 (mtp) REVERT: B 3729 MET cc_start: 0.9327 (mtm) cc_final: 0.9026 (mtm) REVERT: B 3921 ASP cc_start: 0.8871 (m-30) cc_final: 0.8603 (m-30) REVERT: B 3928 GLU cc_start: 0.9312 (tt0) cc_final: 0.8789 (tp30) REVERT: B 3932 ASP cc_start: 0.9179 (m-30) cc_final: 0.8814 (m-30) REVERT: B 4026 MET cc_start: 0.8912 (tmm) cc_final: 0.8634 (tmm) REVERT: B 4120 ASN cc_start: 0.8700 (t0) cc_final: 0.8198 (p0) REVERT: B 4231 MET cc_start: 0.9278 (mmm) cc_final: 0.8946 (mmt) REVERT: B 4796 MET cc_start: 0.9093 (ttp) cc_final: 0.8832 (ttp) REVERT: B 4815 ASP cc_start: 0.8439 (m-30) cc_final: 0.8166 (m-30) REVERT: B 4854 VAL cc_start: 0.9188 (m) cc_final: 0.8881 (p) REVERT: B 4981 GLU cc_start: 0.9040 (mp0) cc_final: 0.8722 (mp0) REVERT: E 79 GLN cc_start: 0.9260 (tt0) cc_final: 0.8999 (tm-30) REVERT: E 107 ILE cc_start: 0.9126 (mt) cc_final: 0.8858 (mp) REVERT: E 202 MET cc_start: 0.9100 (tpp) cc_final: 0.8797 (tpp) REVERT: E 483 MET cc_start: 0.8539 (mmt) cc_final: 0.8330 (mmm) REVERT: E 523 TYR cc_start: 0.9236 (m-80) cc_final: 0.8473 (m-80) REVERT: E 960 MET cc_start: 0.8631 (mtm) cc_final: 0.8272 (mtt) REVERT: E 1100 MET cc_start: 0.8332 (ptp) cc_final: 0.7992 (ptp) REVERT: E 1152 MET cc_start: 0.8511 (mtm) cc_final: 0.8142 (mtm) REVERT: E 1648 MET cc_start: 0.9315 (ttp) cc_final: 0.9027 (ptm) REVERT: E 1940 CYS cc_start: 0.9529 (m) cc_final: 0.9131 (t) REVERT: E 2211 MET cc_start: 0.8824 (tmm) cc_final: 0.8527 (tmm) REVERT: E 2250 MET cc_start: 0.9296 (mmm) cc_final: 0.8875 (tpp) REVERT: E 2291 GLN cc_start: 0.8906 (mp-120) cc_final: 0.8610 (mp10) REVERT: E 2295 LEU cc_start: 0.9568 (mt) cc_final: 0.9319 (mt) REVERT: E 2347 GLU cc_start: 0.8349 (pp20) cc_final: 0.7987 (pm20) REVERT: E 3729 MET cc_start: 0.9293 (mtm) cc_final: 0.9014 (mtm) REVERT: E 3778 MET cc_start: 0.9008 (ppp) cc_final: 0.8757 (ppp) REVERT: E 3897 ASN cc_start: 0.9036 (t0) cc_final: 0.8737 (t0) REVERT: E 3921 ASP cc_start: 0.9041 (m-30) cc_final: 0.8783 (m-30) REVERT: E 3928 GLU cc_start: 0.9289 (tt0) cc_final: 0.8727 (tp30) REVERT: E 3932 ASP cc_start: 0.9205 (m-30) cc_final: 0.8888 (m-30) REVERT: E 3955 MET cc_start: 0.8815 (ttp) cc_final: 0.7769 (ttp) REVERT: E 4044 MET cc_start: 0.9275 (mtp) cc_final: 0.8991 (mtp) REVERT: E 4120 ASN cc_start: 0.8692 (t0) cc_final: 0.8176 (p0) REVERT: E 4207 MET cc_start: 0.9016 (tpp) cc_final: 0.8792 (tpp) REVERT: E 4231 MET cc_start: 0.9263 (mmm) cc_final: 0.8963 (mmt) REVERT: E 4245 MET cc_start: 0.9469 (mmt) cc_final: 0.9098 (mmt) REVERT: E 4251 ILE cc_start: 0.9655 (pt) cc_final: 0.9184 (tp) REVERT: E 4682 GLU cc_start: 0.9073 (tm-30) cc_final: 0.8669 (tm-30) REVERT: E 4743 MET cc_start: 0.8276 (mtm) cc_final: 0.8069 (mtm) REVERT: E 4796 MET cc_start: 0.9110 (ttp) cc_final: 0.8882 (ttp) REVERT: E 4815 ASP cc_start: 0.8477 (m-30) cc_final: 0.8154 (m-30) REVERT: E 4981 GLU cc_start: 0.9026 (mp0) cc_final: 0.8649 (mp0) REVERT: E 5012 LYS cc_start: 0.9443 (tmtt) cc_final: 0.9239 (tmtt) REVERT: E 5032 TYR cc_start: 0.8805 (m-10) cc_final: 0.8477 (m-10) REVERT: I 79 GLN cc_start: 0.9298 (tt0) cc_final: 0.9006 (tm-30) REVERT: I 177 GLU cc_start: 0.9165 (mt-10) cc_final: 0.8779 (tm-30) REVERT: I 202 MET cc_start: 0.9052 (tpp) cc_final: 0.8763 (tpp) REVERT: I 523 TYR cc_start: 0.9268 (m-80) cc_final: 0.8548 (m-80) REVERT: I 924 MET cc_start: 0.9274 (ppp) cc_final: 0.8864 (mtt) REVERT: I 960 MET cc_start: 0.8711 (mtm) cc_final: 0.8329 (mtt) REVERT: I 1100 MET cc_start: 0.8239 (ptp) cc_final: 0.7947 (ptp) REVERT: I 1134 LEU cc_start: 0.9550 (mt) cc_final: 0.9278 (mt) REVERT: I 1152 MET cc_start: 0.8360 (mtp) cc_final: 0.7985 (mtm) REVERT: I 1183 GLU cc_start: 0.8858 (pm20) cc_final: 0.8631 (pm20) REVERT: I 1648 MET cc_start: 0.8772 (tmm) cc_final: 0.8132 (tmm) REVERT: I 1940 CYS cc_start: 0.9528 (m) cc_final: 0.9198 (t) REVERT: I 2211 MET cc_start: 0.8871 (tmm) cc_final: 0.8551 (tmm) REVERT: I 2250 MET cc_start: 0.9292 (mmm) cc_final: 0.8969 (tpp) REVERT: I 2252 ASP cc_start: 0.9338 (m-30) cc_final: 0.9056 (m-30) REVERT: I 2295 LEU cc_start: 0.9523 (mt) cc_final: 0.9122 (mt) REVERT: I 2423 MET cc_start: 0.9202 (ppp) cc_final: 0.8760 (ppp) REVERT: I 3729 MET cc_start: 0.9312 (mtm) cc_final: 0.9007 (mtm) REVERT: I 3778 MET cc_start: 0.9066 (ppp) cc_final: 0.8810 (ppp) REVERT: I 3921 ASP cc_start: 0.8954 (m-30) cc_final: 0.8663 (m-30) REVERT: I 3928 GLU cc_start: 0.9310 (tt0) cc_final: 0.8786 (tp30) REVERT: I 3932 ASP cc_start: 0.9226 (m-30) cc_final: 0.8911 (m-30) REVERT: I 4026 MET cc_start: 0.8888 (tmm) cc_final: 0.8551 (tmm) REVERT: I 4044 MET cc_start: 0.9342 (mtp) cc_final: 0.9064 (mtp) REVERT: I 4120 ASN cc_start: 0.8718 (t0) cc_final: 0.8220 (p0) REVERT: I 4231 MET cc_start: 0.9287 (mmm) cc_final: 0.8922 (mmt) REVERT: I 4743 MET cc_start: 0.8290 (mtm) cc_final: 0.7881 (mtp) REVERT: I 4815 ASP cc_start: 0.8270 (m-30) cc_final: 0.8070 (m-30) REVERT: I 4981 GLU cc_start: 0.9045 (mp0) cc_final: 0.8692 (mp0) REVERT: I 5036 LEU cc_start: 0.8748 (tp) cc_final: 0.8363 (tp) REVERT: G 70 GLU cc_start: 0.8712 (mm-30) cc_final: 0.7867 (mp0) REVERT: G 79 GLN cc_start: 0.9282 (tt0) cc_final: 0.8982 (tm-30) REVERT: G 107 ILE cc_start: 0.9156 (mt) cc_final: 0.8953 (mp) REVERT: G 177 GLU cc_start: 0.9165 (mt-10) cc_final: 0.8807 (tm-30) REVERT: G 202 MET cc_start: 0.9114 (tpp) cc_final: 0.8914 (tpp) REVERT: G 523 TYR cc_start: 0.9240 (m-80) cc_final: 0.8548 (m-80) REVERT: G 924 MET cc_start: 0.9277 (ppp) cc_final: 0.8881 (mtt) REVERT: G 960 MET cc_start: 0.8605 (mtm) cc_final: 0.8231 (mtt) REVERT: G 1100 MET cc_start: 0.8176 (ptp) cc_final: 0.7841 (ptp) REVERT: G 1134 LEU cc_start: 0.9574 (mt) cc_final: 0.9324 (mt) REVERT: G 1152 MET cc_start: 0.8370 (mtp) cc_final: 0.7974 (mtm) REVERT: G 1183 GLU cc_start: 0.8864 (pm20) cc_final: 0.8648 (pm20) REVERT: G 1636 MET cc_start: 0.8616 (ppp) cc_final: 0.8296 (ppp) REVERT: G 1637 MET cc_start: 0.8346 (ptm) cc_final: 0.7903 (ptm) REVERT: G 1730 MET cc_start: 0.8626 (ppp) cc_final: 0.8366 (ppp) REVERT: G 1940 CYS cc_start: 0.9542 (m) cc_final: 0.9272 (t) REVERT: G 2186 MET cc_start: 0.9116 (mmp) cc_final: 0.8825 (mmm) REVERT: G 2208 MET cc_start: 0.9009 (ttp) cc_final: 0.8630 (ttp) REVERT: G 2211 MET cc_start: 0.9042 (ttt) cc_final: 0.8735 (tmm) REVERT: G 2252 ASP cc_start: 0.9338 (m-30) cc_final: 0.9086 (m-30) REVERT: G 2290 LEU cc_start: 0.8223 (tp) cc_final: 0.8009 (tp) REVERT: G 2291 GLN cc_start: 0.8932 (mp10) cc_final: 0.8591 (mp10) REVERT: G 2295 LEU cc_start: 0.9566 (mt) cc_final: 0.9184 (mt) REVERT: G 3729 MET cc_start: 0.9311 (mtm) cc_final: 0.9021 (mtm) REVERT: G 3883 ASP cc_start: 0.8699 (m-30) cc_final: 0.8467 (m-30) REVERT: G 3921 ASP cc_start: 0.8977 (m-30) cc_final: 0.8717 (m-30) REVERT: G 3928 GLU cc_start: 0.9322 (tt0) cc_final: 0.8690 (tp30) REVERT: G 3932 ASP cc_start: 0.9131 (m-30) cc_final: 0.8826 (m-30) REVERT: G 4026 MET cc_start: 0.8848 (tmm) cc_final: 0.8521 (tmm) REVERT: G 4044 MET cc_start: 0.9335 (mtp) cc_final: 0.9015 (mtp) REVERT: G 4057 MET cc_start: 0.9316 (mtp) cc_final: 0.8979 (ttp) REVERT: G 4120 ASN cc_start: 0.8620 (t0) cc_final: 0.8159 (p0) REVERT: G 4245 MET cc_start: 0.9419 (mmt) cc_final: 0.9061 (mmt) REVERT: G 4743 MET cc_start: 0.8221 (mtm) cc_final: 0.7787 (mtp) REVERT: G 4796 MET cc_start: 0.9072 (ttp) cc_final: 0.8841 (ttt) REVERT: G 4854 VAL cc_start: 0.9179 (m) cc_final: 0.8898 (p) REVERT: G 4981 GLU cc_start: 0.9047 (mp0) cc_final: 0.8655 (mp0) outliers start: 2 outliers final: 0 residues processed: 1042 average time/residue: 0.9731 time to fit residues: 1820.5021 Evaluate side-chains 808 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 808 time to evaluate : 9.443 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 3 optimal weight: 10.0000 chunk 30 optimal weight: 20.0000 chunk 35 optimal weight: 20.0000 chunk 36 optimal weight: 6.9990 chunk 33 optimal weight: 10.0000 chunk 21 optimal weight: 30.0000 chunk 15 optimal weight: 20.0000 chunk 28 optimal weight: 10.0000 chunk 11 optimal weight: 30.0000 chunk 32 optimal weight: 8.9990 chunk 23 optimal weight: 9.9990 overall best weight: 9.1994 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** F 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 284 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 919 ASN ** B1837 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1972 ASN ** B2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2036 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2291 GLN B2872 GLN ** B3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B3781 GLN ** B3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4156 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B4204 GLN ** B4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 181 HIS ** E 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 284 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 634 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 919 ASN ** E1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1837 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1972 ASN ** E2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2291 GLN E2872 GLN ** E3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4886 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 284 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1837 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1972 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I2291 GLN I2872 GLN I3667 HIS I3781 GLN ** I3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4156 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I4250 GLN ** I4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4714 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 284 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 634 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 921 ASN G1972 ASN G2005 GLN ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G3667 HIS ** G3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4020 GLN ** G4223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8237 moved from start: 0.5220 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.136 123720 Z= 0.520 Angle : 0.898 13.195 168736 Z= 0.459 Chirality : 0.046 0.571 19720 Planarity : 0.006 0.081 22200 Dihedral : 6.885 80.819 18292 Min Nonbonded Distance : 2.017 Molprobity Statistics. All-atom Clashscore : 23.43 Ramachandran Plot: Outliers : 0.10 % Allowed : 14.23 % Favored : 85.67 % Rotamer: Outliers : 0.00 % Allowed : 1.89 % Favored : 98.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 2.44 % Twisted General : 0.19 % 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: -2.53 (0.07), residues: 13356 helix: -0.57 (0.06), residues: 6148 sheet: -1.78 (0.16), residues: 1016 loop : -2.87 (0.07), residues: 6192 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.003 TRP I2105 HIS 0.018 0.002 HIS G4973 PHE 0.027 0.003 PHE G 674 TYR 0.057 0.003 TYR G1712 ARG 0.014 0.001 ARG G4188 *********************** 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 965 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 965 time to evaluate : 9.542 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: A 34 LYS cc_start: 0.8742 (mmtt) cc_final: 0.8494 (mppt) REVERT: B 79 GLN cc_start: 0.9290 (tt0) cc_final: 0.9058 (tm-30) REVERT: B 202 MET cc_start: 0.9137 (tpp) cc_final: 0.8856 (tpp) REVERT: B 483 MET cc_start: 0.8966 (tpp) cc_final: 0.8753 (tpp) REVERT: B 523 TYR cc_start: 0.9300 (m-80) cc_final: 0.8620 (m-80) REVERT: B 960 MET cc_start: 0.8716 (mtm) cc_final: 0.8357 (mtt) REVERT: B 1100 MET cc_start: 0.8413 (ptp) cc_final: 0.8000 (ptp) REVERT: B 1134 LEU cc_start: 0.9529 (mt) cc_final: 0.9268 (mt) REVERT: B 1152 MET cc_start: 0.8451 (mtm) cc_final: 0.8074 (mtm) REVERT: B 1183 GLU cc_start: 0.8934 (pm20) cc_final: 0.8656 (pm20) REVERT: B 1636 MET cc_start: 0.8626 (ppp) cc_final: 0.8233 (ppp) REVERT: B 1637 MET cc_start: 0.8495 (ptm) cc_final: 0.8126 (ppp) REVERT: B 1648 MET cc_start: 0.9388 (ttp) cc_final: 0.9083 (ptm) REVERT: B 1940 CYS cc_start: 0.9569 (m) cc_final: 0.9241 (t) REVERT: B 2186 MET cc_start: 0.8997 (mmp) cc_final: 0.8771 (mmm) REVERT: B 2211 MET cc_start: 0.8897 (tmm) cc_final: 0.8628 (tmm) REVERT: B 2250 MET cc_start: 0.9286 (mmm) cc_final: 0.8936 (tpp) REVERT: B 2291 GLN cc_start: 0.8963 (mp10) cc_final: 0.8556 (mp10) REVERT: B 2295 LEU cc_start: 0.9558 (mt) cc_final: 0.9185 (mt) REVERT: B 2423 MET cc_start: 0.9210 (ppp) cc_final: 0.8773 (ppp) REVERT: B 3729 MET cc_start: 0.9353 (mtm) cc_final: 0.9031 (mtm) REVERT: B 3883 ASP cc_start: 0.8772 (m-30) cc_final: 0.8514 (m-30) REVERT: B 3921 ASP cc_start: 0.8972 (m-30) cc_final: 0.8705 (m-30) REVERT: B 3928 GLU cc_start: 0.9338 (tt0) cc_final: 0.8941 (tp30) REVERT: B 3932 ASP cc_start: 0.9262 (m-30) cc_final: 0.8911 (m-30) REVERT: B 4026 MET cc_start: 0.9025 (tmm) cc_final: 0.8734 (tmm) REVERT: B 4120 ASN cc_start: 0.8699 (t0) cc_final: 0.8172 (p0) REVERT: B 4231 MET cc_start: 0.9275 (mmm) cc_final: 0.8942 (mmt) REVERT: B 4796 MET cc_start: 0.9231 (ttp) cc_final: 0.8982 (ttp) REVERT: B 4815 ASP cc_start: 0.8579 (m-30) cc_final: 0.8212 (m-30) REVERT: B 4854 VAL cc_start: 0.9224 (m) cc_final: 0.8963 (p) REVERT: B 4981 GLU cc_start: 0.9118 (mp0) cc_final: 0.8822 (mp0) REVERT: E 79 GLN cc_start: 0.9288 (tt0) cc_final: 0.9047 (tm-30) REVERT: E 403 MET cc_start: 0.9139 (mmt) cc_final: 0.8802 (mmt) REVERT: E 472 ARG cc_start: 0.9063 (mmm-85) cc_final: 0.8848 (mmm-85) REVERT: E 523 TYR cc_start: 0.9268 (m-80) cc_final: 0.8523 (m-80) REVERT: E 960 MET cc_start: 0.8645 (mtm) cc_final: 0.8355 (mtt) REVERT: E 1100 MET cc_start: 0.8590 (ptp) cc_final: 0.8046 (ptp) REVERT: E 1134 LEU cc_start: 0.9510 (mt) cc_final: 0.9294 (mt) REVERT: E 1152 MET cc_start: 0.8443 (mtm) cc_final: 0.8084 (mtm) REVERT: E 1183 GLU cc_start: 0.8918 (pm20) cc_final: 0.8701 (pm20) REVERT: E 1636 MET cc_start: 0.8604 (ppp) cc_final: 0.8251 (ppp) REVERT: E 1940 CYS cc_start: 0.9537 (m) cc_final: 0.9170 (t) REVERT: E 2211 MET cc_start: 0.8830 (tmm) cc_final: 0.8532 (tmm) REVERT: E 2250 MET cc_start: 0.9326 (mmm) cc_final: 0.8941 (tpp) REVERT: E 2291 GLN cc_start: 0.8964 (mp10) cc_final: 0.8562 (mp10) REVERT: E 2295 LEU cc_start: 0.9562 (mt) cc_final: 0.9286 (mt) REVERT: E 2347 GLU cc_start: 0.8420 (pp20) cc_final: 0.8003 (pm20) REVERT: E 3729 MET cc_start: 0.9342 (mtm) cc_final: 0.9015 (mtm) REVERT: E 3883 ASP cc_start: 0.8784 (m-30) cc_final: 0.8543 (m-30) REVERT: E 3897 ASN cc_start: 0.9126 (t0) cc_final: 0.8775 (t0) REVERT: E 3921 ASP cc_start: 0.9024 (m-30) cc_final: 0.8732 (m-30) REVERT: E 3928 GLU cc_start: 0.9342 (tt0) cc_final: 0.8755 (tp30) REVERT: E 3932 ASP cc_start: 0.9256 (m-30) cc_final: 0.8942 (m-30) REVERT: E 4044 MET cc_start: 0.9274 (mtp) cc_final: 0.9042 (mtp) REVERT: E 4120 ASN cc_start: 0.8699 (t0) cc_final: 0.8181 (p0) REVERT: E 4231 MET cc_start: 0.9278 (mmm) cc_final: 0.8969 (mmt) REVERT: E 4245 MET cc_start: 0.9475 (mmt) cc_final: 0.9090 (mmt) REVERT: E 4681 LEU cc_start: 0.9597 (mt) cc_final: 0.9228 (tp) REVERT: E 4796 MET cc_start: 0.9257 (ttp) cc_final: 0.9036 (ttp) REVERT: I 79 GLN cc_start: 0.9350 (tt0) cc_final: 0.9046 (tm-30) REVERT: I 150 MET cc_start: 0.8932 (tpt) cc_final: 0.8709 (tpt) REVERT: I 472 ARG cc_start: 0.9056 (mmm-85) cc_final: 0.8836 (mmm-85) REVERT: I 523 TYR cc_start: 0.9314 (m-80) cc_final: 0.8626 (m-80) REVERT: I 924 MET cc_start: 0.9220 (ppp) cc_final: 0.8799 (mtt) REVERT: I 960 MET cc_start: 0.8711 (mtm) cc_final: 0.8329 (mtt) REVERT: I 1100 MET cc_start: 0.8463 (ptp) cc_final: 0.7988 (ptp) REVERT: I 1152 MET cc_start: 0.8308 (mtp) cc_final: 0.7981 (mtm) REVERT: I 1183 GLU cc_start: 0.8955 (pm20) cc_final: 0.8681 (pm20) REVERT: I 1648 MET cc_start: 0.8925 (tmm) cc_final: 0.8263 (tmm) REVERT: I 1940 CYS cc_start: 0.9576 (m) cc_final: 0.9244 (t) REVERT: I 2186 MET cc_start: 0.9085 (mmp) cc_final: 0.8795 (mmm) REVERT: I 2211 MET cc_start: 0.8882 (tmm) cc_final: 0.8582 (tmm) REVERT: I 2252 ASP cc_start: 0.9326 (m-30) cc_final: 0.9077 (m-30) REVERT: I 2291 GLN cc_start: 0.8981 (mp10) cc_final: 0.8592 (mp10) REVERT: I 2295 LEU cc_start: 0.9524 (mt) cc_final: 0.9155 (mt) REVERT: I 2423 MET cc_start: 0.9216 (ppp) cc_final: 0.8775 (ppp) REVERT: I 3729 MET cc_start: 0.9355 (mtm) cc_final: 0.9005 (mtm) REVERT: I 3883 ASP cc_start: 0.8881 (m-30) cc_final: 0.8670 (m-30) REVERT: I 3921 ASP cc_start: 0.9050 (m-30) cc_final: 0.8789 (m-30) REVERT: I 3928 GLU cc_start: 0.9323 (tt0) cc_final: 0.8695 (tp30) REVERT: I 3932 ASP cc_start: 0.9291 (m-30) cc_final: 0.8958 (m-30) REVERT: I 4026 MET cc_start: 0.9054 (tmm) cc_final: 0.8728 (tmm) REVERT: I 4044 MET cc_start: 0.9336 (mtp) cc_final: 0.9065 (mtp) REVERT: I 4120 ASN cc_start: 0.8730 (t0) cc_final: 0.8217 (p0) REVERT: I 4231 MET cc_start: 0.9248 (mmm) cc_final: 0.8938 (mmt) REVERT: I 4743 MET cc_start: 0.8397 (mtm) cc_final: 0.8165 (mtp) REVERT: I 4854 VAL cc_start: 0.9197 (m) cc_final: 0.8907 (p) REVERT: G 79 GLN cc_start: 0.9350 (tt0) cc_final: 0.9047 (tm-30) REVERT: G 107 ILE cc_start: 0.9161 (mt) cc_final: 0.8904 (mp) REVERT: G 202 MET cc_start: 0.9152 (tpp) cc_final: 0.8853 (tpp) REVERT: G 483 MET cc_start: 0.8972 (tpp) cc_final: 0.8753 (tpp) REVERT: G 523 TYR cc_start: 0.9294 (m-80) cc_final: 0.8610 (m-80) REVERT: G 924 MET cc_start: 0.9279 (ppp) cc_final: 0.8877 (mtt) REVERT: G 960 MET cc_start: 0.8609 (mtm) cc_final: 0.8225 (mtt) REVERT: G 1100 MET cc_start: 0.8448 (ptp) cc_final: 0.7917 (ptp) REVERT: G 1152 MET cc_start: 0.8252 (mtp) cc_final: 0.7927 (mtm) REVERT: G 1183 GLU cc_start: 0.8964 (pm20) cc_final: 0.8708 (pm20) REVERT: G 1636 MET cc_start: 0.8633 (ppp) cc_final: 0.8352 (ppp) REVERT: G 1637 MET cc_start: 0.8511 (ptm) cc_final: 0.8027 (ptm) REVERT: G 1648 MET cc_start: 0.9367 (ttp) cc_final: 0.9081 (ptm) REVERT: G 1730 MET cc_start: 0.8766 (ppp) cc_final: 0.8525 (ppp) REVERT: G 1940 CYS cc_start: 0.9482 (m) cc_final: 0.9262 (t) REVERT: G 2186 MET cc_start: 0.9157 (mmp) cc_final: 0.8870 (mmm) REVERT: G 2208 MET cc_start: 0.9035 (ttp) cc_final: 0.8630 (ttp) REVERT: G 2211 MET cc_start: 0.9042 (ttt) cc_final: 0.8778 (tmm) REVERT: G 2250 MET cc_start: 0.9322 (mmm) cc_final: 0.9108 (mmm) REVERT: G 2252 ASP cc_start: 0.9327 (m-30) cc_final: 0.9073 (m-30) REVERT: G 2291 GLN cc_start: 0.8842 (mp10) cc_final: 0.8422 (mp10) REVERT: G 2295 LEU cc_start: 0.9563 (mt) cc_final: 0.9278 (mt) REVERT: G 3729 MET cc_start: 0.9351 (mtm) cc_final: 0.9028 (mtm) REVERT: G 3921 ASP cc_start: 0.9095 (m-30) cc_final: 0.8830 (m-30) REVERT: G 3928 GLU cc_start: 0.9366 (tt0) cc_final: 0.8884 (tp30) REVERT: G 3932 ASP cc_start: 0.9240 (m-30) cc_final: 0.8945 (m-30) REVERT: G 4026 MET cc_start: 0.9014 (tmm) cc_final: 0.8685 (tmm) REVERT: G 4044 MET cc_start: 0.9317 (mtp) cc_final: 0.9009 (mtp) REVERT: G 4057 MET cc_start: 0.9318 (mtp) cc_final: 0.9042 (ttp) REVERT: G 4120 ASN cc_start: 0.8668 (t0) cc_final: 0.8157 (p0) REVERT: G 4231 MET cc_start: 0.9307 (mmm) cc_final: 0.8967 (mmm) REVERT: G 4245 MET cc_start: 0.9498 (mmt) cc_final: 0.9215 (mmt) REVERT: G 4743 MET cc_start: 0.8371 (mtm) cc_final: 0.8087 (mtp) REVERT: G 4796 MET cc_start: 0.9184 (ttp) cc_final: 0.8965 (ttp) REVERT: G 4854 VAL cc_start: 0.9204 (m) cc_final: 0.8947 (p) REVERT: G 4981 GLU cc_start: 0.9075 (mp0) cc_final: 0.8766 (mp0) REVERT: G 4993 MET cc_start: 0.8625 (mtp) cc_final: 0.8308 (ptp) outliers start: 0 outliers final: 0 residues processed: 965 average time/residue: 1.0373 time to fit residues: 1807.3548 Evaluate side-chains 766 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 766 time to evaluate : 9.456 ------------------------------------------------------------------------------- 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: 7.9990 chunk 26 optimal weight: 7.9990 chunk 39 optimal weight: 8.9990 chunk 36 optimal weight: 9.9990 chunk 31 optimal weight: 9.9990 chunk 3 optimal weight: 10.0000 chunk 24 optimal weight: 6.9990 chunk 19 optimal weight: 1.9990 chunk 25 optimal weight: 9.9990 overall best weight: 5.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** F 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 284 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1158 ASN B1837 GLN B1972 ASN ** B2036 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2872 GLN B3667 HIS ** B3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4156 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4947 GLN ** B4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 181 HIS ** E 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 284 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 634 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1158 ASN E1837 GLN E1972 ASN E2041 HIS ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2884 ASN ** E3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E3960 GLN ** E4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 284 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 624 ASN ** I1837 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I1972 ASN ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I2872 GLN I2884 ASN I3667 HIS ** I3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I3960 GLN ** I4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4156 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I4250 GLN ** I4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 284 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 634 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G1972 ASN G2041 HIS G2872 GLN ** G3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G3960 GLN G4020 GLN ** G4223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8192 moved from start: 0.5261 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.079 123720 Z= 0.327 Angle : 0.742 14.455 168736 Z= 0.378 Chirality : 0.042 0.501 19720 Planarity : 0.005 0.078 22200 Dihedral : 6.626 77.994 18292 Min Nonbonded Distance : 2.062 Molprobity Statistics. All-atom Clashscore : 18.89 Ramachandran Plot: Outliers : 0.12 % Allowed : 12.05 % Favored : 87.83 % Rotamer: Outliers : 0.00 % Allowed : 0.98 % Favored : 99.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 2.44 % Twisted General : 0.19 % 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: -2.20 (0.07), residues: 13356 helix: -0.23 (0.06), residues: 6092 sheet: -1.70 (0.16), residues: 1044 loop : -2.74 (0.07), residues: 6220 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.002 TRP E3661 HIS 0.011 0.002 HIS G 218 PHE 0.033 0.002 PHE E 674 TYR 0.047 0.002 TYR G1712 ARG 0.011 0.001 ARG G 392 *********************** 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 1006 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1006 time to evaluate : 9.788 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: A 34 LYS cc_start: 0.8786 (mmtt) cc_final: 0.8472 (mppt) REVERT: B 79 GLN cc_start: 0.9273 (tt0) cc_final: 0.9017 (tm-30) REVERT: B 202 MET cc_start: 0.9141 (tpp) cc_final: 0.8834 (tpp) REVERT: B 483 MET cc_start: 0.8904 (tpp) cc_final: 0.8669 (tpp) REVERT: B 924 MET cc_start: 0.9316 (ppp) cc_final: 0.8841 (mtt) REVERT: B 960 MET cc_start: 0.8763 (mtm) cc_final: 0.8442 (mtt) REVERT: B 1100 MET cc_start: 0.8383 (ptp) cc_final: 0.8064 (ptp) REVERT: B 1134 LEU cc_start: 0.9566 (mt) cc_final: 0.9296 (mt) REVERT: B 1152 MET cc_start: 0.8440 (mtm) cc_final: 0.8136 (mtm) REVERT: B 1183 GLU cc_start: 0.8934 (pm20) cc_final: 0.8689 (pm20) REVERT: B 1636 MET cc_start: 0.8660 (ppp) cc_final: 0.8432 (ppp) REVERT: B 1637 MET cc_start: 0.8464 (ptm) cc_final: 0.8171 (ppp) REVERT: B 1940 CYS cc_start: 0.9542 (m) cc_final: 0.9187 (t) REVERT: B 2211 MET cc_start: 0.8862 (tmm) cc_final: 0.8580 (tmm) REVERT: B 2250 MET cc_start: 0.9289 (mmm) cc_final: 0.8884 (tpp) REVERT: B 2291 GLN cc_start: 0.8900 (mp10) cc_final: 0.8506 (mp10) REVERT: B 2295 LEU cc_start: 0.9580 (mt) cc_final: 0.9295 (mt) REVERT: B 3729 MET cc_start: 0.9314 (mtm) cc_final: 0.9006 (mtm) REVERT: B 3921 ASP cc_start: 0.8903 (m-30) cc_final: 0.8620 (m-30) REVERT: B 3928 GLU cc_start: 0.9309 (tt0) cc_final: 0.8773 (tp30) REVERT: B 3932 ASP cc_start: 0.9212 (m-30) cc_final: 0.8876 (m-30) REVERT: B 4026 MET cc_start: 0.8961 (tmm) cc_final: 0.8621 (tmm) REVERT: B 4120 ASN cc_start: 0.8584 (t0) cc_final: 0.8048 (p0) REVERT: B 4231 MET cc_start: 0.9258 (mmm) cc_final: 0.8890 (mmt) REVERT: B 4656 LEU cc_start: 0.9462 (mt) cc_final: 0.9253 (mt) REVERT: B 4796 MET cc_start: 0.9077 (ttp) cc_final: 0.8823 (ttp) REVERT: B 4815 ASP cc_start: 0.8314 (m-30) cc_final: 0.8014 (m-30) REVERT: B 4854 VAL cc_start: 0.9128 (m) cc_final: 0.8860 (p) REVERT: B 4954 MET cc_start: 0.9099 (mmm) cc_final: 0.8865 (mmp) REVERT: B 4981 GLU cc_start: 0.9073 (mp0) cc_final: 0.8764 (mp0) REVERT: B 5012 LYS cc_start: 0.9398 (tmtt) cc_final: 0.9152 (tptp) REVERT: E 79 GLN cc_start: 0.9290 (tt0) cc_final: 0.9031 (tm-30) REVERT: E 403 MET cc_start: 0.9122 (mmt) cc_final: 0.8760 (mmt) REVERT: E 523 TYR cc_start: 0.9199 (m-80) cc_final: 0.8422 (m-80) REVERT: E 960 MET cc_start: 0.8713 (mtm) cc_final: 0.8473 (mtt) REVERT: E 1100 MET cc_start: 0.8498 (ptp) cc_final: 0.8104 (ptp) REVERT: E 1134 LEU cc_start: 0.9622 (mt) cc_final: 0.9361 (mt) REVERT: E 1152 MET cc_start: 0.8444 (mtm) cc_final: 0.8152 (mtm) REVERT: E 1636 MET cc_start: 0.8511 (ppp) cc_final: 0.8218 (ppp) REVERT: E 1648 MET cc_start: 0.9309 (ttp) cc_final: 0.9021 (ptm) REVERT: E 1940 CYS cc_start: 0.9533 (m) cc_final: 0.9142 (t) REVERT: E 2211 MET cc_start: 0.8793 (tmm) cc_final: 0.8490 (tmm) REVERT: E 2250 MET cc_start: 0.9325 (mmm) cc_final: 0.8835 (tpp) REVERT: E 2291 GLN cc_start: 0.8859 (mp10) cc_final: 0.8425 (mp10) REVERT: E 2295 LEU cc_start: 0.9559 (mt) cc_final: 0.9341 (mt) REVERT: E 2347 GLU cc_start: 0.8387 (pp20) cc_final: 0.7944 (pm20) REVERT: E 3729 MET cc_start: 0.9284 (mtm) cc_final: 0.8966 (mtm) REVERT: E 3897 ASN cc_start: 0.9031 (t0) cc_final: 0.8727 (t0) REVERT: E 3921 ASP cc_start: 0.9004 (m-30) cc_final: 0.8712 (m-30) REVERT: E 3928 GLU cc_start: 0.9274 (tt0) cc_final: 0.8704 (tp30) REVERT: E 3932 ASP cc_start: 0.9223 (m-30) cc_final: 0.8925 (m-30) REVERT: E 4044 MET cc_start: 0.9244 (mtp) cc_final: 0.9008 (mtp) REVERT: E 4120 ASN cc_start: 0.8559 (t0) cc_final: 0.8017 (p0) REVERT: E 4231 MET cc_start: 0.9256 (mmm) cc_final: 0.8979 (mmt) REVERT: E 4245 MET cc_start: 0.9487 (mmt) cc_final: 0.9126 (mmt) REVERT: E 4656 LEU cc_start: 0.9468 (mt) cc_final: 0.9261 (mt) REVERT: E 4796 MET cc_start: 0.9120 (ttp) cc_final: 0.8902 (ttp) REVERT: E 4815 ASP cc_start: 0.8484 (m-30) cc_final: 0.8153 (m-30) REVERT: E 5033 GLU cc_start: 0.8985 (tm-30) cc_final: 0.8738 (tm-30) REVERT: I 79 GLN cc_start: 0.9296 (tt0) cc_final: 0.9019 (tm-30) REVERT: I 202 MET cc_start: 0.8976 (tpp) cc_final: 0.8688 (tpp) REVERT: I 523 TYR cc_start: 0.9256 (m-80) cc_final: 0.8569 (m-80) REVERT: I 924 MET cc_start: 0.9279 (ppp) cc_final: 0.8879 (mtt) REVERT: I 960 MET cc_start: 0.8701 (mtm) cc_final: 0.8306 (mtt) REVERT: I 1100 MET cc_start: 0.8348 (ptp) cc_final: 0.8042 (ptp) REVERT: I 1152 MET cc_start: 0.8278 (mtp) cc_final: 0.8034 (mtm) REVERT: I 1648 MET cc_start: 0.8862 (tmm) cc_final: 0.8291 (tmm) REVERT: I 1940 CYS cc_start: 0.9541 (m) cc_final: 0.9190 (t) REVERT: I 2186 MET cc_start: 0.9071 (mmp) cc_final: 0.8670 (mmm) REVERT: I 2211 MET cc_start: 0.8801 (tmm) cc_final: 0.8470 (tmm) REVERT: I 2252 ASP cc_start: 0.9318 (m-30) cc_final: 0.9087 (m-30) REVERT: I 2291 GLN cc_start: 0.8896 (mp10) cc_final: 0.8483 (mp10) REVERT: I 2295 LEU cc_start: 0.9540 (mt) cc_final: 0.9257 (mt) REVERT: I 2423 MET cc_start: 0.9195 (ppp) cc_final: 0.8700 (ppp) REVERT: I 3729 MET cc_start: 0.9299 (mtm) cc_final: 0.8977 (mtm) REVERT: I 3757 GLU cc_start: 0.8589 (tm-30) cc_final: 0.8127 (tm-30) REVERT: I 3921 ASP cc_start: 0.8941 (m-30) cc_final: 0.8660 (m-30) REVERT: I 3928 GLU cc_start: 0.9255 (tt0) cc_final: 0.8731 (tp30) REVERT: I 3932 ASP cc_start: 0.9250 (m-30) cc_final: 0.8928 (m-30) REVERT: I 4026 MET cc_start: 0.8912 (tmm) cc_final: 0.8531 (tmm) REVERT: I 4044 MET cc_start: 0.9310 (mtp) cc_final: 0.9019 (mtp) REVERT: I 4120 ASN cc_start: 0.8595 (t0) cc_final: 0.8057 (p0) REVERT: I 4231 MET cc_start: 0.9238 (mmm) cc_final: 0.8876 (mmt) REVERT: I 4854 VAL cc_start: 0.9198 (m) cc_final: 0.8888 (p) REVERT: I 4954 MET cc_start: 0.9099 (mmm) cc_final: 0.8760 (mmp) REVERT: I 5012 LYS cc_start: 0.9410 (tmtt) cc_final: 0.9145 (tptp) REVERT: G 79 GLN cc_start: 0.9306 (tt0) cc_final: 0.9017 (tm-30) REVERT: G 202 MET cc_start: 0.9139 (tpp) cc_final: 0.8843 (tpp) REVERT: G 483 MET cc_start: 0.8899 (tpp) cc_final: 0.8645 (tpp) REVERT: G 523 TYR cc_start: 0.9227 (m-80) cc_final: 0.8543 (m-80) REVERT: G 924 MET cc_start: 0.9272 (ppp) cc_final: 0.8870 (mtt) REVERT: G 960 MET cc_start: 0.8636 (mtm) cc_final: 0.8264 (mtt) REVERT: G 1152 MET cc_start: 0.8249 (mtp) cc_final: 0.7938 (mtm) REVERT: G 1636 MET cc_start: 0.8660 (ppp) cc_final: 0.8318 (ppp) REVERT: G 1637 MET cc_start: 0.8383 (ptm) cc_final: 0.7952 (ptm) REVERT: G 1730 MET cc_start: 0.8698 (ppp) cc_final: 0.8456 (ppp) REVERT: G 1940 CYS cc_start: 0.9520 (m) cc_final: 0.9249 (t) REVERT: G 2208 MET cc_start: 0.9035 (ttp) cc_final: 0.8754 (ttp) REVERT: G 2211 MET cc_start: 0.8973 (ttt) cc_final: 0.8639 (tmm) REVERT: G 2250 MET cc_start: 0.9293 (mmm) cc_final: 0.9065 (mmp) REVERT: G 2252 ASP cc_start: 0.9310 (m-30) cc_final: 0.9072 (m-30) REVERT: G 2290 LEU cc_start: 0.8250 (tp) cc_final: 0.7961 (tp) REVERT: G 2291 GLN cc_start: 0.8766 (mp10) cc_final: 0.8183 (mp10) REVERT: G 2295 LEU cc_start: 0.9554 (mt) cc_final: 0.9223 (mt) REVERT: G 3729 MET cc_start: 0.9307 (mtm) cc_final: 0.8984 (mtm) REVERT: G 3757 GLU cc_start: 0.8633 (tm-30) cc_final: 0.8239 (tm-30) REVERT: G 3921 ASP cc_start: 0.8999 (m-30) cc_final: 0.8709 (m-30) REVERT: G 3928 GLU cc_start: 0.9311 (tt0) cc_final: 0.8749 (tp30) REVERT: G 3932 ASP cc_start: 0.9159 (m-30) cc_final: 0.8891 (m-30) REVERT: G 4026 MET cc_start: 0.8926 (tmm) cc_final: 0.8530 (tmm) REVERT: G 4044 MET cc_start: 0.9305 (mtp) cc_final: 0.8917 (mtp) REVERT: G 4057 MET cc_start: 0.9303 (mtp) cc_final: 0.8991 (ttp) REVERT: G 4120 ASN cc_start: 0.8587 (t0) cc_final: 0.8028 (p0) REVERT: G 4231 MET cc_start: 0.9289 (mmm) cc_final: 0.8925 (mmm) REVERT: G 4245 MET cc_start: 0.9476 (mmt) cc_final: 0.9146 (mmt) REVERT: G 4656 LEU cc_start: 0.9452 (mt) cc_final: 0.9229 (mt) REVERT: G 4743 MET cc_start: 0.8280 (mtm) cc_final: 0.7899 (mtp) REVERT: G 4854 VAL cc_start: 0.9149 (m) cc_final: 0.8919 (p) REVERT: G 4981 GLU cc_start: 0.9082 (mp0) cc_final: 0.8752 (mp0) REVERT: G 4993 MET cc_start: 0.8480 (mtp) cc_final: 0.8239 (ptp) REVERT: G 5012 LYS cc_start: 0.9404 (tmtt) cc_final: 0.9162 (tptp) outliers start: 0 outliers final: 0 residues processed: 1006 average time/residue: 0.9499 time to fit residues: 1718.9043 Evaluate side-chains 807 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 807 time to evaluate : 9.432 ------------------------------------------------------------------------------- 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: 10.0000 chunk 9 optimal weight: 10.0000 chunk 29 optimal weight: 0.0020 chunk 4 optimal weight: 0.7980 chunk 8 optimal weight: 5.9990 chunk 31 optimal weight: 1.9990 chunk 13 optimal weight: 10.0000 chunk 32 optimal weight: 20.0000 chunk 5 optimal weight: 9.9990 chunk 27 optimal weight: 6.9990 chunk 1 optimal weight: 40.0000 overall best weight: 3.1594 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 284 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 597 HIS B 624 ASN B1972 ASN ** B2036 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2041 HIS B2872 GLN ** B3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B3900 GLN ** B3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4156 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 284 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 597 HIS E 624 ASN ** E 634 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1972 ASN ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E4102 GLN ** E4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 284 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 597 HIS I1837 GLN I1972 ASN ** I2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I2872 GLN ** I3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4102 GLN I4250 GLN ** I4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 284 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 624 ASN ** G 634 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G1972 ASN G2872 GLN G3900 GLN ** G3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G3960 GLN ** G4223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8151 moved from start: 0.5278 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 123720 Z= 0.222 Angle : 0.678 15.392 168736 Z= 0.343 Chirality : 0.041 0.455 19720 Planarity : 0.005 0.079 22200 Dihedral : 6.290 76.059 18292 Min Nonbonded Distance : 2.051 Molprobity Statistics. All-atom Clashscore : 15.92 Ramachandran Plot: Outliers : 0.12 % Allowed : 11.67 % Favored : 88.22 % Rotamer: Outliers : 0.00 % Allowed : 0.48 % Favored : 99.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 2.44 % Twisted General : 0.19 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.79 (0.07), residues: 13356 helix: 0.15 (0.07), residues: 6048 sheet: -1.37 (0.17), residues: 1000 loop : -2.59 (0.07), residues: 6308 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRP G2105 HIS 0.012 0.001 HIS E2204 PHE 0.028 0.001 PHE B 42 TYR 0.037 0.002 TYR G1712 ARG 0.012 0.001 ARG E 392 ********************** 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 1059 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1059 time to evaluate : 9.421 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: A 34 LYS cc_start: 0.8713 (mmtt) cc_final: 0.8384 (mppt) REVERT: B 79 GLN cc_start: 0.9265 (tt0) cc_final: 0.8997 (tm-30) REVERT: B 202 MET cc_start: 0.9124 (tpp) cc_final: 0.8801 (tpp) REVERT: B 223 PHE cc_start: 0.8378 (m-10) cc_final: 0.8101 (m-10) REVERT: B 483 MET cc_start: 0.8846 (tpp) cc_final: 0.8623 (tpp) REVERT: B 598 LYS cc_start: 0.9645 (mttt) cc_final: 0.9429 (mmtt) REVERT: B 924 MET cc_start: 0.9264 (ppp) cc_final: 0.8844 (mtt) REVERT: B 960 MET cc_start: 0.8780 (mtm) cc_final: 0.8454 (mtt) REVERT: B 1134 LEU cc_start: 0.9567 (mt) cc_final: 0.9285 (mt) REVERT: B 1152 MET cc_start: 0.8339 (mtm) cc_final: 0.8054 (mtm) REVERT: B 1183 GLU cc_start: 0.8908 (pm20) cc_final: 0.8683 (pm20) REVERT: B 1940 CYS cc_start: 0.9536 (m) cc_final: 0.9167 (t) REVERT: B 2211 MET cc_start: 0.8773 (tmm) cc_final: 0.8468 (tmm) REVERT: B 2291 GLN cc_start: 0.8844 (mp10) cc_final: 0.8480 (mp10) REVERT: B 2295 LEU cc_start: 0.9560 (mt) cc_final: 0.9290 (mt) REVERT: B 2423 MET cc_start: 0.9029 (ppp) cc_final: 0.8783 (ppp) REVERT: B 3729 MET cc_start: 0.9263 (mtm) cc_final: 0.8987 (mtm) REVERT: B 3921 ASP cc_start: 0.8825 (m-30) cc_final: 0.8554 (m-30) REVERT: B 3928 GLU cc_start: 0.9263 (tt0) cc_final: 0.8747 (tp30) REVERT: B 3932 ASP cc_start: 0.9154 (m-30) cc_final: 0.8795 (m-30) REVERT: B 4026 MET cc_start: 0.8847 (tmm) cc_final: 0.8494 (tmm) REVERT: B 4050 GLU cc_start: 0.8817 (pp20) cc_final: 0.8394 (pp20) REVERT: B 4120 ASN cc_start: 0.8528 (t0) cc_final: 0.7956 (p0) REVERT: B 4231 MET cc_start: 0.9149 (mmm) cc_final: 0.8811 (mmt) REVERT: B 4251 ILE cc_start: 0.9542 (pt) cc_final: 0.9030 (tp) REVERT: B 4815 ASP cc_start: 0.8361 (m-30) cc_final: 0.8132 (m-30) REVERT: B 4854 VAL cc_start: 0.9059 (m) cc_final: 0.8796 (p) REVERT: B 4942 GLU cc_start: 0.8462 (tt0) cc_final: 0.8232 (tm-30) REVERT: B 4981 GLU cc_start: 0.9043 (mp0) cc_final: 0.8706 (mp0) REVERT: B 5012 LYS cc_start: 0.9395 (tmtt) cc_final: 0.9025 (tptp) REVERT: E 79 GLN cc_start: 0.9270 (tt0) cc_final: 0.9006 (tm-30) REVERT: E 117 TYR cc_start: 0.9107 (m-10) cc_final: 0.8769 (m-10) REVERT: E 202 MET cc_start: 0.9024 (tpp) cc_final: 0.8647 (tpp) REVERT: E 598 LYS cc_start: 0.9645 (mttt) cc_final: 0.9429 (mmtt) REVERT: E 924 MET cc_start: 0.9259 (ppp) cc_final: 0.8810 (mtt) REVERT: E 960 MET cc_start: 0.8726 (mtm) cc_final: 0.8469 (mtt) REVERT: E 1100 MET cc_start: 0.8438 (ptp) cc_final: 0.8119 (ptp) REVERT: E 1134 LEU cc_start: 0.9573 (mt) cc_final: 0.9351 (mt) REVERT: E 1152 MET cc_start: 0.8330 (mtm) cc_final: 0.8056 (mtm) REVERT: E 1636 MET cc_start: 0.8468 (ppp) cc_final: 0.8204 (ppp) REVERT: E 1940 CYS cc_start: 0.9554 (m) cc_final: 0.9118 (t) REVERT: E 2186 MET cc_start: 0.9092 (mmp) cc_final: 0.8832 (mmm) REVERT: E 2211 MET cc_start: 0.8818 (tmm) cc_final: 0.8524 (tmm) REVERT: E 2250 MET cc_start: 0.9265 (mmm) cc_final: 0.8748 (tpp) REVERT: E 2291 GLN cc_start: 0.8841 (mp10) cc_final: 0.8442 (mp10) REVERT: E 2295 LEU cc_start: 0.9548 (mt) cc_final: 0.9342 (mt) REVERT: E 3729 MET cc_start: 0.9254 (mtm) cc_final: 0.8949 (mtm) REVERT: E 3897 ASN cc_start: 0.8888 (t0) cc_final: 0.8562 (t0) REVERT: E 3921 ASP cc_start: 0.8865 (m-30) cc_final: 0.8561 (m-30) REVERT: E 3928 GLU cc_start: 0.9264 (tt0) cc_final: 0.8728 (tp30) REVERT: E 3932 ASP cc_start: 0.9172 (m-30) cc_final: 0.8890 (m-30) REVERT: E 3955 MET cc_start: 0.8843 (ttp) cc_final: 0.8021 (ttt) REVERT: E 4044 MET cc_start: 0.9202 (mtp) cc_final: 0.8942 (mtp) REVERT: E 4120 ASN cc_start: 0.8645 (t0) cc_final: 0.8130 (p0) REVERT: E 4231 MET cc_start: 0.9198 (mmm) cc_final: 0.8892 (mmt) REVERT: E 4245 MET cc_start: 0.9434 (mmt) cc_final: 0.9003 (mmt) REVERT: E 4815 ASP cc_start: 0.8366 (m-30) cc_final: 0.8069 (m-30) REVERT: E 4981 GLU cc_start: 0.9020 (mp0) cc_final: 0.8722 (mp0) REVERT: E 5033 GLU cc_start: 0.9015 (tm-30) cc_final: 0.8697 (tm-30) REVERT: I 79 GLN cc_start: 0.9284 (tt0) cc_final: 0.9009 (tm-30) REVERT: I 117 TYR cc_start: 0.9128 (m-10) cc_final: 0.8575 (m-10) REVERT: I 202 MET cc_start: 0.8968 (tpp) cc_final: 0.8643 (tpp) REVERT: I 523 TYR cc_start: 0.9205 (m-80) cc_final: 0.8470 (m-80) REVERT: I 924 MET cc_start: 0.9281 (ppp) cc_final: 0.8872 (mtt) REVERT: I 960 MET cc_start: 0.8768 (mtm) cc_final: 0.8377 (mtt) REVERT: I 1100 MET cc_start: 0.8338 (ptp) cc_final: 0.8054 (ptp) REVERT: I 1134 LEU cc_start: 0.9564 (mt) cc_final: 0.9302 (mt) REVERT: I 1940 CYS cc_start: 0.9546 (m) cc_final: 0.9036 (t) REVERT: I 2186 MET cc_start: 0.8984 (mmp) cc_final: 0.8580 (mmm) REVERT: I 2211 MET cc_start: 0.8824 (tmm) cc_final: 0.8491 (tmm) REVERT: I 2252 ASP cc_start: 0.9288 (m-30) cc_final: 0.9038 (m-30) REVERT: I 2291 GLN cc_start: 0.8837 (mp10) cc_final: 0.8556 (mp10) REVERT: I 2295 LEU cc_start: 0.9529 (mt) cc_final: 0.9248 (mt) REVERT: I 2423 MET cc_start: 0.9089 (ppp) cc_final: 0.8579 (ppp) REVERT: I 2874 MET cc_start: 0.1015 (mtp) cc_final: 0.0504 (mtp) REVERT: I 3729 MET cc_start: 0.9270 (mtm) cc_final: 0.8984 (mtm) REVERT: I 3757 GLU cc_start: 0.8383 (tm-30) cc_final: 0.8113 (tm-30) REVERT: I 3921 ASP cc_start: 0.8853 (m-30) cc_final: 0.8551 (m-30) REVERT: I 3928 GLU cc_start: 0.9286 (tt0) cc_final: 0.8717 (tp30) REVERT: I 3932 ASP cc_start: 0.9188 (m-30) cc_final: 0.8861 (m-30) REVERT: I 4026 MET cc_start: 0.8909 (tmm) cc_final: 0.8534 (tmm) REVERT: I 4044 MET cc_start: 0.9276 (mtp) cc_final: 0.8970 (mtp) REVERT: I 4050 GLU cc_start: 0.8804 (pp20) cc_final: 0.8483 (pp20) REVERT: I 4120 ASN cc_start: 0.8503 (t0) cc_final: 0.8001 (p0) REVERT: I 4231 MET cc_start: 0.9135 (mmm) cc_final: 0.8799 (mmt) REVERT: I 4245 MET cc_start: 0.9278 (tpp) cc_final: 0.8954 (tpp) REVERT: I 4251 ILE cc_start: 0.9343 (pt) cc_final: 0.8998 (tp) REVERT: I 4854 VAL cc_start: 0.9092 (m) cc_final: 0.8821 (p) REVERT: I 4942 GLU cc_start: 0.8449 (tt0) cc_final: 0.8224 (tm-30) REVERT: I 4954 MET cc_start: 0.9096 (mmm) cc_final: 0.8838 (mmp) REVERT: I 5012 LYS cc_start: 0.9395 (tmtt) cc_final: 0.9008 (tptp) REVERT: I 5032 TYR cc_start: 0.8669 (m-10) cc_final: 0.8381 (m-10) REVERT: G 79 GLN cc_start: 0.9284 (tt0) cc_final: 0.9002 (tm-30) REVERT: G 107 ILE cc_start: 0.9157 (mt) cc_final: 0.8945 (mp) REVERT: G 117 TYR cc_start: 0.9117 (m-10) cc_final: 0.8561 (m-10) REVERT: G 202 MET cc_start: 0.9180 (tpp) cc_final: 0.8866 (tpp) REVERT: G 483 MET cc_start: 0.8839 (tpp) cc_final: 0.8599 (tpp) REVERT: G 523 TYR cc_start: 0.9175 (m-80) cc_final: 0.8448 (m-80) REVERT: G 924 MET cc_start: 0.9278 (ppp) cc_final: 0.8889 (mtt) REVERT: G 960 MET cc_start: 0.8702 (mtm) cc_final: 0.8358 (mtt) REVERT: G 1134 LEU cc_start: 0.9588 (mt) cc_final: 0.9359 (mt) REVERT: G 1636 MET cc_start: 0.8607 (ppp) cc_final: 0.8301 (ppp) REVERT: G 1637 MET cc_start: 0.8251 (ptm) cc_final: 0.7854 (ptm) REVERT: G 1730 MET cc_start: 0.8639 (ppp) cc_final: 0.8420 (ppp) REVERT: G 1940 CYS cc_start: 0.9501 (m) cc_final: 0.9204 (t) REVERT: G 2186 MET cc_start: 0.8611 (mmm) cc_final: 0.8384 (mmm) REVERT: G 2208 MET cc_start: 0.8992 (ttp) cc_final: 0.8706 (ttp) REVERT: G 2211 MET cc_start: 0.8916 (ttt) cc_final: 0.8583 (tmm) REVERT: G 2250 MET cc_start: 0.9301 (mmm) cc_final: 0.9048 (mmp) REVERT: G 2252 ASP cc_start: 0.9291 (m-30) cc_final: 0.9048 (m-30) REVERT: G 2291 GLN cc_start: 0.8724 (mp10) cc_final: 0.8303 (mp10) REVERT: G 2295 LEU cc_start: 0.9524 (mt) cc_final: 0.9295 (mt) REVERT: G 2440 MET cc_start: 0.8329 (mmm) cc_final: 0.8118 (mmp) REVERT: G 2816 MET cc_start: -0.2188 (tpp) cc_final: -0.2431 (tpp) REVERT: G 3729 MET cc_start: 0.9257 (mtm) cc_final: 0.8972 (mtm) REVERT: G 3757 GLU cc_start: 0.8471 (tm-30) cc_final: 0.8189 (tm-30) REVERT: G 3921 ASP cc_start: 0.8909 (m-30) cc_final: 0.8600 (m-30) REVERT: G 3928 GLU cc_start: 0.9280 (tt0) cc_final: 0.8701 (tp30) REVERT: G 3932 ASP cc_start: 0.9081 (m-30) cc_final: 0.8788 (m-30) REVERT: G 4017 LEU cc_start: 0.9754 (mm) cc_final: 0.9532 (mp) REVERT: G 4023 MET cc_start: 0.9266 (tmm) cc_final: 0.8881 (tpt) REVERT: G 4026 MET cc_start: 0.8891 (tmm) cc_final: 0.8473 (tmm) REVERT: G 4044 MET cc_start: 0.9289 (mtp) cc_final: 0.8999 (mtp) REVERT: G 4057 MET cc_start: 0.9297 (mtp) cc_final: 0.8991 (ttp) REVERT: G 4120 ASN cc_start: 0.8434 (t0) cc_final: 0.7965 (p0) REVERT: G 4231 MET cc_start: 0.9259 (mmm) cc_final: 0.8913 (mmm) REVERT: G 4245 MET cc_start: 0.9406 (mmt) cc_final: 0.9086 (mmt) REVERT: G 4743 MET cc_start: 0.8012 (mtm) cc_final: 0.7664 (mtp) REVERT: G 4854 VAL cc_start: 0.9077 (m) cc_final: 0.8830 (p) REVERT: G 4981 GLU cc_start: 0.8997 (mp0) cc_final: 0.8636 (mp0) REVERT: G 4993 MET cc_start: 0.8429 (mtp) cc_final: 0.8184 (ptp) REVERT: G 5012 LYS cc_start: 0.9404 (tmtt) cc_final: 0.9153 (tptp) outliers start: 0 outliers final: 0 residues processed: 1059 average time/residue: 0.9475 time to fit residues: 1810.1562 Evaluate side-chains 844 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 844 time to evaluate : 9.625 ------------------------------------------------------------------------------- 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: 10.0000 chunk 36 optimal weight: 5.9990 chunk 21 optimal weight: 30.0000 chunk 27 optimal weight: 10.0000 chunk 1 optimal weight: 20.0000 chunk 25 optimal weight: 8.9990 chunk 24 optimal weight: 5.9990 chunk 23 optimal weight: 3.9990 chunk 15 optimal weight: 6.9990 chunk 14 optimal weight: 6.9990 chunk 39 optimal weight: 1.9990 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 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 284 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1837 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1972 ASN ** B2036 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4156 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 284 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 634 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1972 ASN ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E3960 GLN ** E4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 284 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I1972 ASN ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I2872 GLN ** I3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I3960 GLN ** I4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4250 GLN ** I4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4947 GLN ** I4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 284 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 634 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G1972 ASN G2872 GLN ** G3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4020 GLN ** G4223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3416 r_free = 0.3416 target = 0.066109 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 53)----------------| | r_work = 0.2987 r_free = 0.2987 target = 0.049505 restraints weight = 839665.551| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 39)----------------| | r_work = 0.3001 r_free = 0.3001 target = 0.050182 restraints weight = 506246.864| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.3027 r_free = 0.3027 target = 0.050929 restraints weight = 369253.751| |-----------------------------------------------------------------------------| r_work (final): 0.3013 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8178 moved from start: 0.5423 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.074 123720 Z= 0.302 Angle : 0.716 15.666 168736 Z= 0.364 Chirality : 0.041 0.421 19720 Planarity : 0.005 0.079 22200 Dihedral : 6.340 75.985 18292 Min Nonbonded Distance : 2.082 Molprobity Statistics. All-atom Clashscore : 18.16 Ramachandran Plot: Outliers : 0.09 % Allowed : 12.48 % Favored : 87.43 % Rotamer: Outliers : 0.00 % Allowed : 0.33 % Favored : 99.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 2.44 % Twisted General : 0.19 % 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: -1.83 (0.07), residues: 13356 helix: 0.11 (0.07), residues: 6080 sheet: -1.43 (0.16), residues: 1020 loop : -2.60 (0.08), residues: 6256 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.040 0.002 TRP G3661 HIS 0.012 0.001 HIS B 597 PHE 0.024 0.002 PHE B 42 TYR 0.040 0.002 TYR I1712 ARG 0.011 0.001 ARG E 392 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 30084.99 seconds wall clock time: 523 minutes 20.45 seconds (31400.45 seconds total)