Starting phenix.real_space_refine (version: 1.21rc1) on Tue Apr 25 04:21:29 2023 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5tam_8379/04_2023/5tam_8379_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5tam_8379/04_2023/5tam_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_8379/04_2023/5tam_8379.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5tam_8379/04_2023/5tam_8379.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5tam_8379/04_2023/5tam_8379_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5tam_8379/04_2023/5tam_8379_updated.pdb" } resolution = 4.3 write_initial_geo_file = False refinement { macro_cycles = 10 } 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 ------------------------------------------------------------------------------- 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-1.21rc1-4938/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: 45.43, per 1000 atoms: 0.37 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: 35.89 Conformation dependent library (CDL) restraints added in 12.3 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 forstructures with more than 99999 atoms! 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: 14.20 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: 64.59 Time building geometry restraints manager: 39.78 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 - 16.35: 70887 16.35 - 32.70: 2178 32.70 - 49.05: 555 49.05 - 65.40: 24 65.40 - 81.75: 100 Dihedral angle restraints: 73744 sinusoidal: 23668 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 73741 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: 2.980 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: 0.130 Extract box with map and model: 21.470 Check model and map are aligned: 1.280 Set scattering table: 0.820 Process input model: 266.960 Find NCS groups from input model: 6.210 Set up NCS constraints: 0.600 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:2.310 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 303.320 ------------------------------------------------------------------------------- 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 : 9.872 81.746 41176 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 % 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 *********************** 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 : 9.489 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 outliers start: 36 outliers final: 12 residues processed: 2248 average time/residue: 1.0482 time to fit residues: 4073.6263 Evaluate side-chains 1111 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 1099 time to evaluate : 9.408 Switching outliers to nearest non-outliers outliers start: 12 outliers final: 0 residues processed: 12 average time/residue: 0.8017 time to fit residues: 31.3685 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 33 optimal weight: 9.9990 chunk 30 optimal weight: 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: 5.9990 chunk 23 optimal weight: 10.0000 chunk 36 optimal weight: 9.9990 chunk 11 optimal weight: 20.0000 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 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 B1702 HIS ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1775 HIS B1972 ASN ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3667 HIS ** B3700 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3766 GLN B3781 GLN ** B3809 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 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 B4553 ASN B4803 HIS ** B4806 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4886 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5003 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 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 ** 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 921 ASN ** E1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1598 GLN ** E1679 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E1688 HIS E1691 GLN ** E1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1702 HIS ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1775 HIS E1972 ASN ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3667 HIS E3700 GLN E3766 GLN E3781 GLN ** E3809 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 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** E4553 ASN ** 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 ** both conformations clash, **PLEASE CHECK MANUALLY** 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 ** 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 520 ASN ** I 634 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 921 ASN ** I1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1598 GLN ** I1679 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I1688 HIS I1691 GLN I1702 HIS ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1775 HIS I1972 ASN ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I3667 HIS ** I3700 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I3766 GLN I3781 GLN ** I3809 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 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 I4223 ASN I4553 ASN ** I4714 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 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 ** 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 520 ASN G 921 ASN G1598 GLN ** G1679 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G1688 HIS G1691 GLN ** G1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 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 ** both conformations clash, **PLEASE CHECK MANUALLY** 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** G4250 GLN G4553 ASN ** G4714 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4803 HIS ** 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: 99 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8160 moved from start: 0.3176 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.008 0.127 123720 Z= 0.537 Angle : 0.950 11.586 168736 Z= 0.490 Chirality : 0.046 0.237 19720 Planarity : 0.007 0.092 22200 Dihedral : 6.708 88.227 18168 Min Nonbonded Distance : 1.963 Molprobity Statistics. All-atom Clashscore : 20.62 Ramachandran Plot: Outliers : 0.21 % Allowed : 11.72 % Favored : 88.07 % Rotamer Outliers : 0.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 2.44 % Twisted General : 0.17 % 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: -3.13 (0.07), residues: 13356 helix: -1.35 (0.06), residues: 5916 sheet: -2.22 (0.14), residues: 1168 loop : -2.78 (0.08), residues: 6272 *********************** 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 1171 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 1166 time to evaluate : 9.524 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 outliers start: 5 outliers final: 5 residues processed: 1171 average time/residue: 0.9648 time to fit residues: 2021.9416 Evaluate side-chains 824 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 819 time to evaluate : 8.505 Switching outliers to nearest non-outliers outliers start: 5 outliers final: 0 residues processed: 5 average time/residue: 0.8258 time to fit residues: 21.1588 ------------------------------------------------------------------------------- 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: 5.9990 chunk 10 optimal weight: 20.0000 chunk 36 optimal weight: 8.9990 chunk 39 optimal weight: 10.0000 chunk 32 optimal weight: 20.0000 chunk 12 optimal weight: 8.9990 chunk 29 optimal weight: 10.0000 chunk 35 optimal weight: 3.9990 chunk 27 optimal weight: 6.9990 chunk 18 optimal weight: 8.9990 overall best weight: 6.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: J 25 HIS ** 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 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** ** B 634 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1837 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1972 ASN ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3700 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3781 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3809 ASN ** B3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4153 HIS ** B4156 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B4553 ASN ** B4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4806 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4886 HIS ** B4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B5003 HIS ** 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** ** E 634 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1679 ASN ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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** E3809 ASN ** E3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E4020 GLN E4553 ASN ** E4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4806 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E5003 HIS E5031 GLN ** 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 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** ** I1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1679 ASN ** 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** ** I3700 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3781 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I3809 ASN ** I3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4806 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I5003 HIS I5031 GLN ** 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 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** ** G 634 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G1679 ASN ** 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** ** G3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4153 HIS ** G4250 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4806 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G5003 HIS Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8164 moved from start: 0.3711 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.006 0.095 123720 Z= 0.396 Angle : 0.777 9.748 168736 Z= 0.402 Chirality : 0.042 0.201 19720 Planarity : 0.006 0.084 22200 Dihedral : 6.406 80.510 18168 Min Nonbonded Distance : 2.060 Molprobity Statistics. All-atom Clashscore : 18.13 Ramachandran Plot: Outliers : 0.12 % Allowed : 12.07 % Favored : 87.81 % Rotamer Outliers : 0.20 % 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: -2.55 (0.07), residues: 13356 helix: -0.67 (0.06), residues: 6024 sheet: -1.82 (0.15), residues: 1196 loop : -2.75 (0.08), residues: 6136 *********************** 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 1104 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 1083 time to evaluate : 9.668 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 outliers start: 21 outliers final: 12 residues processed: 1104 average time/residue: 0.9730 time to fit residues: 1927.3710 Evaluate side-chains 802 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 790 time to evaluate : 8.487 Switching outliers to nearest non-outliers outliers start: 12 outliers final: 0 residues processed: 12 average time/residue: 0.7550 time to fit residues: 28.5776 ------------------------------------------------------------------------------- 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: 8.9990 chunk 17 optimal weight: 10.0000 chunk 24 optimal weight: 5.9990 chunk 36 optimal weight: 5.9990 chunk 38 optimal weight: 10.0000 chunk 19 optimal weight: 8.9990 chunk 34 optimal weight: 4.9990 chunk 10 optimal weight: 9.9990 chunk 32 optimal weight: 20.0000 chunk 21 optimal weight: 40.0000 chunk 0 optimal weight: 20.0000 overall best weight: 6.9990 ------------------------------------------------------------------------------- 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 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 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1084 GLN ** B1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1598 GLN ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1837 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1972 ASN ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3667 HIS ** B3700 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3781 GLN ** B3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4120 ASN B4553 ASN ** B4714 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4806 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 105 HIS ** 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 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 593 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 ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1837 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1972 ASN ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3667 HIS ** E3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E4020 GLN E4553 ASN ** E4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4714 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4806 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 105 HIS ** 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 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 634 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I1084 GLN ** I1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1598 GLN ** I1719 HIS ** 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** I3667 HIS ** I3700 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4806 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 105 HIS ** 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 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 634 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G1084 GLN ** G1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1598 GLN ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1837 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1972 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G3667 HIS ** G3700 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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 ** both conformations clash, **PLEASE CHECK MANUALLY** G4250 GLN ** G4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4714 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4806 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: 0.8189 moved from start: 0.4275 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.006 0.105 123720 Z= 0.406 Angle : 0.787 9.553 168736 Z= 0.405 Chirality : 0.043 0.242 19720 Planarity : 0.006 0.084 22200 Dihedral : 6.342 71.467 18168 Min Nonbonded Distance : 2.064 Molprobity Statistics. All-atom Clashscore : 19.65 Ramachandran Plot: Outliers : 0.10 % Allowed : 13.00 % Favored : 86.90 % Rotamer Outliers : 0.14 % 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: -2.41 (0.07), residues: 13356 helix: -0.50 (0.06), residues: 5992 sheet: -1.88 (0.15), residues: 1144 loop : -2.69 (0.08), residues: 6220 *********************** 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 1031 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 1017 time to evaluate : 9.835 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 outliers start: 14 outliers final: 9 residues processed: 1028 average time/residue: 1.0144 time to fit residues: 1870.7578 Evaluate side-chains 777 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 768 time to evaluate : 9.585 Switching outliers to nearest non-outliers outliers start: 9 outliers final: 0 residues processed: 9 average time/residue: 0.8826 time to fit residues: 27.6634 ------------------------------------------------------------------------------- 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: 8.9990 chunk 15 optimal weight: 20.0000 chunk 32 optimal weight: 20.0000 chunk 26 optimal weight: 9.9990 chunk 0 optimal weight: 20.0000 chunk 19 optimal weight: 0.3980 chunk 34 optimal weight: 5.9990 chunk 9 optimal weight: 7.9990 chunk 13 optimal weight: 6.9990 chunk 7 optimal weight: 10.0000 chunk 22 optimal weight: 10.0000 overall best weight: 6.0788 ------------------------------------------------------------------------------- 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 ** 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 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 634 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1158 ASN B1206 GLN ** B1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1691 GLN ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1837 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1972 ASN ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3700 GLN ** 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** ** B3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4714 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4806 ASN ** 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 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 634 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1158 ASN ** E1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1691 GLN ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1837 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1972 ASN ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3895 HIS ** E3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3946 GLN E4120 ASN ** E4714 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4806 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 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 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 634 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1158 ASN I1206 GLN ** I1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1665 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1691 GLN ** I1719 HIS ** 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** I3643 ASN ** I3700 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I3895 HIS ** I3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4120 ASN ** I4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4714 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4806 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 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 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 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 634 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G1158 ASN G1206 GLN ** G1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1665 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1691 GLN ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1837 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1972 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3700 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 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** ** G4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G4250 GLN ** G4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4714 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4806 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G5031 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8183 moved from start: 0.4502 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.006 0.087 123720 Z= 0.355 Angle : 0.743 13.387 168736 Z= 0.380 Chirality : 0.042 0.333 19720 Planarity : 0.005 0.081 22200 Dihedral : 6.219 69.820 18168 Min Nonbonded Distance : 2.072 Molprobity Statistics. All-atom Clashscore : 18.72 Ramachandran Plot: Outliers : 0.12 % Allowed : 12.50 % Favored : 87.38 % Rotamer Outliers : 0.08 % 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: -2.29 (0.07), residues: 13356 helix: -0.37 (0.06), residues: 6100 sheet: -1.85 (0.15), residues: 1076 loop : -2.70 (0.08), residues: 6180 *********************** 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 1019 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 1011 time to evaluate : 9.929 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 outliers start: 8 outliers final: 6 residues processed: 1017 average time/residue: 1.0003 time to fit residues: 1822.0069 Evaluate side-chains 778 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 772 time to evaluate : 9.491 Switching outliers to nearest non-outliers outliers start: 6 outliers final: 0 residues processed: 6 average time/residue: 0.9004 time to fit residues: 22.9501 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 9 optimal weight: 9.9990 chunk 38 optimal weight: 9.9990 chunk 32 optimal weight: 20.0000 chunk 17 optimal weight: 6.9990 chunk 3 optimal weight: 2.9990 chunk 12 optimal weight: 9.9990 chunk 20 optimal weight: 20.0000 chunk 37 optimal weight: 5.9990 chunk 4 optimal weight: 5.9990 chunk 22 optimal weight: 20.0000 chunk 28 optimal weight: 10.0000 overall best weight: 6.3990 ------------------------------------------------------------------------------- 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 ** 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** ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1837 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1972 ASN ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3667 HIS ** B3700 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3960 GLN ** B4120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4156 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4714 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4803 HIS ** B4806 ASN ** 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 520 ASN ** 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** ** E1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1837 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1972 ASN ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2872 GLN E3643 ASN E3667 HIS ** E3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3960 GLN ** E4120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4714 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E4803 HIS ** E4806 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 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 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** ** I1719 HIS ** 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** I3667 HIS ** I3700 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4714 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I4803 HIS ** I4806 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 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 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** ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1837 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1972 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G3643 ASN 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** G3960 GLN ** G3998 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G4250 GLN ** G4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4714 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4803 HIS ** G4806 ASN ** 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: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8195 moved from start: 0.4825 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.006 0.093 123720 Z= 0.372 Angle : 0.762 14.994 168736 Z= 0.390 Chirality : 0.042 0.315 19720 Planarity : 0.005 0.083 22200 Dihedral : 6.182 67.524 18168 Min Nonbonded Distance : 2.065 Molprobity Statistics. All-atom Clashscore : 19.74 Ramachandran Plot: Outliers : 0.09 % Allowed : 13.28 % Favored : 86.63 % Rotamer Outliers : 0.07 % 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: -2.32 (0.07), residues: 13356 helix: -0.36 (0.06), residues: 6128 sheet: -1.83 (0.15), residues: 1068 loop : -2.77 (0.08), residues: 6160 *********************** 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 989 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 982 time to evaluate : 9.528 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 outliers start: 7 outliers final: 4 residues processed: 989 average time/residue: 1.0049 time to fit residues: 1787.8490 Evaluate side-chains 769 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 765 time to evaluate : 9.535 Switching outliers to nearest non-outliers outliers start: 4 outliers final: 0 residues processed: 4 average time/residue: 0.9578 time to fit residues: 19.7543 ------------------------------------------------------------------------------- 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: 30.0000 chunk 32 optimal weight: 20.0000 chunk 38 optimal weight: 9.9990 chunk 24 optimal weight: 10.0000 chunk 23 optimal weight: 6.9990 chunk 17 optimal weight: 6.9990 chunk 15 optimal weight: 20.0000 chunk 11 optimal weight: 30.0000 chunk 7 optimal weight: 8.9990 chunk 26 optimal weight: 5.9990 chunk 19 optimal weight: 9.9990 overall best weight: 7.7990 ------------------------------------------------------------------------------- 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** ** 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 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 919 ASN ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1837 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1972 ASN B2041 HIS ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2169 GLN ** B3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3700 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3960 GLN ** B4156 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4714 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4806 ASN ** 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 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 520 ASN ** 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** ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1837 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1972 ASN E2041 HIS ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2169 GLN ** E3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3960 GLN ** E4120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4156 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4714 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4806 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 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 634 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1837 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1972 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I2041 HIS ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I2169 GLN ** I3700 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I3960 GLN ** I4120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4156 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4714 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4806 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I4947 GLN ** I4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 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 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** ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1837 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1972 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G2041 HIS ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G2169 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** G3960 GLN ** G4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4250 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4714 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4806 ASN ** 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: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8217 moved from start: 0.5126 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.007 0.109 123720 Z= 0.442 Angle : 0.827 15.515 168736 Z= 0.423 Chirality : 0.044 0.305 19720 Planarity : 0.006 0.081 22200 Dihedral : 6.349 67.532 18168 Min Nonbonded Distance : 2.033 Molprobity Statistics. All-atom Clashscore : 21.92 Ramachandran Plot: Outliers : 0.13 % Allowed : 13.88 % Favored : 85.98 % Rotamer Outliers : 0.00 % 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: -2.43 (0.07), residues: 13356 helix: -0.48 (0.06), residues: 6064 sheet: -1.77 (0.16), residues: 1056 loop : -2.80 (0.07), residues: 6236 *********************** 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 957 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 957 time to evaluate : 9.504 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 outliers start: 0 outliers final: 0 residues processed: 957 average time/residue: 1.0023 time to fit residues: 1726.4745 Evaluate side-chains 769 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 769 time to evaluate : 9.610 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 15.0538 ------------------------------------------------------------------------------- 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: 7.9990 chunk 30 optimal weight: 20.0000 chunk 35 optimal weight: 10.0000 chunk 36 optimal weight: 0.0570 chunk 33 optimal weight: 7.9990 chunk 21 optimal weight: 40.0000 chunk 15 optimal weight: 20.0000 chunk 28 optimal weight: 8.9990 chunk 11 optimal weight: 30.0000 chunk 32 optimal weight: 2.9990 chunk 23 optimal weight: 8.9990 overall best weight: 5.6106 ------------------------------------------------------------------------------- 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 ** 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 ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1837 GLN B1972 ASN ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3700 GLN ** B3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4156 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4714 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4806 ASN ** 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 520 ASN ** 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** ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1837 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1972 ASN ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2872 GLN ** E3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4156 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4714 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4806 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 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 ** both conformations clash, **PLEASE CHECK MANUALLY** I 624 ASN ** I1719 HIS ** 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** I2872 GLN I3700 GLN ** I3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I3960 GLN ** I4156 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4714 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4806 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 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 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** ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1837 GLN ** G1972 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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 ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4250 GLN 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: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8192 moved from start: 0.5228 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= 0.333 Angle : 0.752 16.016 168736 Z= 0.385 Chirality : 0.042 0.299 19720 Planarity : 0.005 0.082 22200 Dihedral : 6.165 69.884 18168 Min Nonbonded Distance : 2.070 Molprobity Statistics. All-atom Clashscore : 19.49 Ramachandran Plot: Outliers : 0.13 % Allowed : 12.86 % Favored : 87.02 % Rotamer Outliers : 0.00 % 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: -2.26 (0.07), residues: 13356 helix: -0.28 (0.06), residues: 6112 sheet: -1.70 (0.16), residues: 1056 loop : -2.80 (0.07), residues: 6188 *********************** 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 983 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 983 time to evaluate : 9.587 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 outliers start: 0 outliers final: 0 residues processed: 983 average time/residue: 1.0189 time to fit residues: 1806.9907 Evaluate side-chains 786 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 786 time to evaluate : 9.566 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 12.9338 ------------------------------------------------------------------------------- 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: 5.9990 chunk 23 optimal weight: 7.9990 chunk 18 optimal weight: 9.9990 chunk 26 optimal weight: 20.0000 chunk 39 optimal weight: 1.9990 chunk 36 optimal weight: 9.9990 chunk 31 optimal weight: 30.0000 chunk 3 optimal weight: 8.9990 chunk 24 optimal weight: 0.9990 chunk 19 optimal weight: 5.9990 chunk 25 optimal weight: 1.9990 overall best weight: 3.3990 ------------------------------------------------------------------------------- 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 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 ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1972 ASN ** B2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B3900 GLN ** B3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4102 GLN B4120 ASN ** B4156 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4806 ASN ** 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 520 ASN ** E 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 597 HIS ** E 634 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1837 GLN E1972 ASN ** E2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2872 GLN ** E3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E3900 GLN ** E3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E4120 ASN ** E4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E4806 ASN ** E4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 113 HIS ** 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 ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1837 GLN ** I1972 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I3667 HIS ** I3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I3900 GLN ** I3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4102 GLN I4120 ASN ** I4156 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4806 ASN ** I4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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 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** ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1972 ASN ** G1973 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G2756 ASN ** G3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G3900 GLN ** G3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4250 GLN ** G4978 HIS ** 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: 0.8153 moved from start: 0.5257 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= 0.236 Angle : 0.699 16.417 168736 Z= 0.356 Chirality : 0.041 0.515 19720 Planarity : 0.005 0.080 22200 Dihedral : 5.927 72.905 18168 Min Nonbonded Distance : 2.081 Molprobity Statistics. All-atom Clashscore : 16.75 Ramachandran Plot: Outliers : 0.12 % Allowed : 11.53 % Favored : 88.35 % Rotamer Outliers : 0.03 % 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: -1.94 (0.07), residues: 13356 helix: 0.03 (0.07), residues: 6116 sheet: -1.58 (0.15), residues: 1116 loop : -2.67 (0.08), residues: 6124 *********************** 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 1031 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 1028 time to evaluate : 9.744 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 outliers start: 3 outliers final: 3 residues processed: 1028 average time/residue: 1.0085 time to fit residues: 1871.4353 Evaluate side-chains 829 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 826 time to evaluate : 9.613 Switching outliers to nearest non-outliers outliers start: 3 outliers final: 0 residues processed: 3 average time/residue: 0.8513 time to fit residues: 17.1809 ------------------------------------------------------------------------------- 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: 2.9990 chunk 9 optimal weight: 8.9990 chunk 29 optimal weight: 7.9990 chunk 4 optimal weight: 4.9990 chunk 8 optimal weight: 6.9990 chunk 31 optimal weight: 30.0000 chunk 13 optimal weight: 9.9990 chunk 32 optimal weight: 5.9990 chunk 5 optimal weight: 1.9990 chunk 27 optimal weight: 10.0000 chunk 1 optimal weight: 20.0000 overall best weight: 4.5990 ------------------------------------------------------------------------------- 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 624 ASN ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1972 ASN ** B3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4153 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4714 ASN ** 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 634 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1972 ASN E2872 GLN ** E3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4714 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4983 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 ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1972 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4156 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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 379 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** ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1972 ASN G3700 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 ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4250 GLN ** G4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8168 moved from start: 0.5376 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.005 0.067 123720 Z= 0.290 Angle : 0.728 16.775 168736 Z= 0.370 Chirality : 0.042 0.498 19720 Planarity : 0.005 0.081 22200 Dihedral : 5.896 73.147 18168 Min Nonbonded Distance : 2.081 Molprobity Statistics. All-atom Clashscore : 17.95 Ramachandran Plot: Outliers : 0.13 % Allowed : 12.43 % Favored : 87.44 % Rotamer Outliers : 0.00 % 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: -1.91 (0.07), residues: 13356 helix: 0.03 (0.07), residues: 6104 sheet: -1.52 (0.15), residues: 1116 loop : -2.64 (0.08), residues: 6136 ********************** 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 983 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 983 time to evaluate : 9.513 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 outliers start: 0 outliers final: 0 residues processed: 983 average time/residue: 0.9935 time to fit residues: 1770.4377 Evaluate side-chains 797 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 797 time to evaluate : 8.578 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 11.4522 ------------------------------------------------------------------------------- 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: 6.9990 chunk 21 optimal weight: 30.0000 chunk 27 optimal weight: 7.9990 chunk 1 optimal weight: 20.0000 chunk 25 optimal weight: 5.9990 chunk 24 optimal weight: 2.9990 chunk 23 optimal weight: 5.9990 chunk 15 optimal weight: 20.0000 chunk 14 optimal weight: 4.9990 chunk 39 optimal weight: 3.9990 overall best weight: 4.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 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** ** B1665 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1972 ASN ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4714 ASN ** 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** ** E1665 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1972 ASN E2872 GLN ** E3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4714 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4983 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 ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1972 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I3667 HIS ** I3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4983 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 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** ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1972 ASN 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 ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4250 GLN ** G4978 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3520 r_free = 0.3520 target = 0.073181 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3194 r_free = 0.3194 target = 0.061210 restraints weight = 971766.958| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3173 r_free = 0.3173 target = 0.060896 restraints weight = 655374.302| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.3181 r_free = 0.3181 target = 0.061158 restraints weight = 506944.497| |-----------------------------------------------------------------------------| r_work (final): 0.3027 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8129 moved from start: 0.5516 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.005 0.067 123720 Z= 0.295 Angle : 0.729 14.220 168736 Z= 0.371 Chirality : 0.042 0.485 19720 Planarity : 0.005 0.080 22200 Dihedral : 5.912 74.378 18168 Min Nonbonded Distance : 2.076 Molprobity Statistics. All-atom Clashscore : 18.44 Ramachandran Plot: Outliers : 0.13 % Allowed : 12.50 % Favored : 87.37 % Rotamer Outliers : 0.00 % 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: -1.92 (0.07), residues: 13356 helix: 0.04 (0.07), residues: 6092 sheet: -1.53 (0.15), residues: 1116 loop : -2.65 (0.08), residues: 6148 =============================================================================== Job complete usr+sys time: 28042.46 seconds wall clock time: 490 minutes 43.71 seconds (29443.71 seconds total)