Starting phenix.real_space_refine on Thu Mar 14 13:20:22 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5taq_8382/03_2024/5taq_8382_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5taq_8382/03_2024/5taq_8382.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.1 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5taq_8382/03_2024/5taq_8382.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5taq_8382/03_2024/5taq_8382.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5taq_8382/03_2024/5taq_8382_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5taq_8382/03_2024/5taq_8382_updated.pdb" } resolution = 4.1 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.000 sd= 0.004 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 PHE 478": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 553": "NH1" <-> "NH2" Residue "B ARG 1271": "NH1" <-> "NH2" Residue "B ARG 1594": "NH1" <-> "NH2" Residue "B ARG 1607": "NH1" <-> "NH2" Residue "B ARG 1656": "NH1" <-> "NH2" Residue "B ARG 1725": "NH1" <-> "NH2" Residue "B ARG 1743": "NH1" <-> "NH2" Residue "B ARG 1797": "NH1" <-> "NH2" Residue "B ARG 1827": "NH1" <-> "NH2" Residue "B ARG 1996": "NH1" <-> "NH2" Residue "B ARG 2140": "NH1" <-> "NH2" Residue "B ARG 2355": "NH1" <-> "NH2" Residue "B ARG 2452": "NH1" <-> "NH2" Residue "B ARG 3648": "NH1" <-> "NH2" Residue "B ARG 3886": "NH1" <-> "NH2" Residue "B ARG 3904": "NH1" <-> "NH2" Residue "B ARG 3949": "NH1" <-> "NH2" Residue "B ARG 3984": "NH1" <-> "NH2" Residue "B ARG 4042": "NH1" <-> "NH2" Residue "B ARG 4137": "NH1" <-> "NH2" Residue "B ARG 4159": "NH1" <-> "NH2" Residue "B ARG 4175": "NH1" <-> "NH2" Residue "B ARG 4192": "NH1" <-> "NH2" Residue "B ARG 4548": "NH1" <-> "NH2" Residue "B ARG 4557": "NH1" <-> "NH2" Residue "B ARG 4563": "NH1" <-> "NH2" Residue "B ARG 4673": "NH1" <-> "NH2" Residue "B ARG 4703": "NH1" <-> "NH2" Residue "B ARG 4722": "NH1" <-> "NH2" Residue "B ARG 4734": "NH1" <-> "NH2" Residue "B ARG 4736": "NH1" <-> "NH2" Residue "B ARG 4824": "NH1" <-> "NH2" Residue "B ARG 4860": "NH1" <-> "NH2" Residue "B ARG 4892": "NH1" <-> "NH2" Residue "B ARG 4913": "NH1" <-> "NH2" Residue "B ARG 5017": "NH1" <-> "NH2" Residue "B ARG 5029": "NH1" <-> "NH2" Residue "E ARG 76": "NH1" <-> "NH2" Residue "E ARG 178": "NH1" <-> "NH2" Residue "E ARG 266": "NH1" <-> "NH2" Residue "E ARG 426": "NH1" <-> "NH2" Residue "E PHE 478": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 553": "NH1" <-> "NH2" Residue "E ARG 1271": "NH1" <-> "NH2" Residue "E ARG 1594": "NH1" <-> "NH2" Residue "E ARG 1607": "NH1" <-> "NH2" Residue "E ARG 1656": "NH1" <-> "NH2" Residue "E ARG 1725": "NH1" <-> "NH2" Residue "E ARG 1743": "NH1" <-> "NH2" Residue "E ARG 1797": "NH1" <-> "NH2" Residue "E ARG 1827": "NH1" <-> "NH2" Residue "E ARG 1996": "NH1" <-> "NH2" Residue "E ARG 2140": "NH1" <-> "NH2" Residue "E ARG 2355": "NH1" <-> "NH2" Residue "E ARG 2452": "NH1" <-> "NH2" Residue "E ARG 3648": "NH1" <-> "NH2" Residue "E ARG 3886": "NH1" <-> "NH2" Residue "E ARG 3904": "NH1" <-> "NH2" Residue "E ARG 3949": "NH1" <-> "NH2" Residue "E ARG 3984": "NH1" <-> "NH2" Residue "E ARG 4042": "NH1" <-> "NH2" Residue "E ARG 4137": "NH1" <-> "NH2" Residue "E ARG 4159": "NH1" <-> "NH2" Residue "E ARG 4175": "NH1" <-> "NH2" Residue "E ARG 4192": "NH1" <-> "NH2" Residue "E ARG 4548": "NH1" <-> "NH2" Residue "E ARG 4557": "NH1" <-> "NH2" Residue "E ARG 4563": "NH1" <-> "NH2" Residue "E ARG 4673": "NH1" <-> "NH2" Residue "E ARG 4703": "NH1" <-> "NH2" Residue "E ARG 4722": "NH1" <-> "NH2" Residue "E ARG 4734": "NH1" <-> "NH2" Residue "E ARG 4736": "NH1" <-> "NH2" Residue "E ARG 4824": "NH1" <-> "NH2" Residue "E ARG 4860": "NH1" <-> "NH2" Residue "E ARG 4892": "NH1" <-> "NH2" Residue "E ARG 4913": "NH1" <-> "NH2" Residue "E ARG 5017": "NH1" <-> "NH2" Residue "E ARG 5029": "NH1" <-> "NH2" Residue "I ARG 76": "NH1" <-> "NH2" Residue "I ARG 178": "NH1" <-> "NH2" Residue "I ARG 266": "NH1" <-> "NH2" Residue "I ARG 426": "NH1" <-> "NH2" Residue "I PHE 478": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 553": "NH1" <-> "NH2" Residue "I ARG 1271": "NH1" <-> "NH2" Residue "I ARG 1594": "NH1" <-> "NH2" Residue "I ARG 1607": "NH1" <-> "NH2" Residue "I ARG 1656": "NH1" <-> "NH2" Residue "I ARG 1725": "NH1" <-> "NH2" Residue "I ARG 1743": "NH1" <-> "NH2" Residue "I ARG 1797": "NH1" <-> "NH2" Residue "I ARG 1827": "NH1" <-> "NH2" Residue "I ARG 1996": "NH1" <-> "NH2" Residue "I ARG 2140": "NH1" <-> "NH2" Residue "I ARG 2355": "NH1" <-> "NH2" Residue "I ARG 2452": "NH1" <-> "NH2" Residue "I ARG 3648": "NH1" <-> "NH2" Residue "I ARG 3886": "NH1" <-> "NH2" Residue "I ARG 3904": "NH1" <-> "NH2" Residue "I ARG 3949": "NH1" <-> "NH2" Residue "I ARG 3984": "NH1" <-> "NH2" Residue "I ARG 4042": "NH1" <-> "NH2" Residue "I ARG 4137": "NH1" <-> "NH2" Residue "I ARG 4159": "NH1" <-> "NH2" Residue "I ARG 4175": "NH1" <-> "NH2" Residue "I ARG 4192": "NH1" <-> "NH2" Residue "I ARG 4548": "NH1" <-> "NH2" Residue "I ARG 4557": "NH1" <-> "NH2" Residue "I ARG 4563": "NH1" <-> "NH2" Residue "I ARG 4673": "NH1" <-> "NH2" Residue "I ARG 4703": "NH1" <-> "NH2" Residue "I ARG 4722": "NH1" <-> "NH2" Residue "I ARG 4734": "NH1" <-> "NH2" Residue "I ARG 4736": "NH1" <-> "NH2" Residue "I ARG 4824": "NH1" <-> "NH2" Residue "I ARG 4860": "NH1" <-> "NH2" Residue "I ARG 4892": "NH1" <-> "NH2" Residue "I ARG 4913": "NH1" <-> "NH2" Residue "I ARG 5017": "NH1" <-> "NH2" Residue "I ARG 5029": "NH1" <-> "NH2" Residue "G ARG 76": "NH1" <-> "NH2" Residue "G ARG 178": "NH1" <-> "NH2" Residue "G ARG 266": "NH1" <-> "NH2" Residue "G ARG 426": "NH1" <-> "NH2" Residue "G PHE 478": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 553": "NH1" <-> "NH2" Residue "G ARG 1271": "NH1" <-> "NH2" Residue "G ARG 1594": "NH1" <-> "NH2" Residue "G ARG 1607": "NH1" <-> "NH2" Residue "G ARG 1656": "NH1" <-> "NH2" Residue "G ARG 1725": "NH1" <-> "NH2" Residue "G ARG 1743": "NH1" <-> "NH2" Residue "G ARG 1797": "NH1" <-> "NH2" Residue "G ARG 1827": "NH1" <-> "NH2" Residue "G ARG 1996": "NH1" <-> "NH2" Residue "G ARG 2140": "NH1" <-> "NH2" Residue "G ARG 2355": "NH1" <-> "NH2" Residue "G ARG 2452": "NH1" <-> "NH2" Residue "G ARG 3648": "NH1" <-> "NH2" Residue "G ARG 3886": "NH1" <-> "NH2" Residue "G ARG 3904": "NH1" <-> "NH2" Residue "G ARG 3949": "NH1" <-> "NH2" Residue "G ARG 3984": "NH1" <-> "NH2" Residue "G ARG 4042": "NH1" <-> "NH2" Residue "G ARG 4137": "NH1" <-> "NH2" Residue "G ARG 4159": "NH1" <-> "NH2" Residue "G ARG 4175": "NH1" <-> "NH2" Residue "G ARG 4192": "NH1" <-> "NH2" Residue "G ARG 4548": "NH1" <-> "NH2" Residue "G ARG 4557": "NH1" <-> "NH2" Residue "G ARG 4563": "NH1" <-> "NH2" Residue "G ARG 4673": "NH1" <-> "NH2" Residue "G ARG 4703": "NH1" <-> "NH2" Residue "G ARG 4722": "NH1" <-> "NH2" Residue "G ARG 4734": "NH1" <-> "NH2" Residue "G ARG 4736": "NH1" <-> "NH2" Residue "G ARG 4824": "NH1" <-> "NH2" Residue "G ARG 4860": "NH1" <-> "NH2" Residue "G ARG 4892": "NH1" <-> "NH2" Residue "G ARG 4913": "NH1" <-> "NH2" Residue "G ARG 5017": "NH1" <-> "NH2" Residue "G ARG 5029": "NH1" <-> "NH2" Time to flip residues: 0.24s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 121456 Number of models: 1 Model: "" Number of chains: 12 Chain: "F" Number of atoms: 818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 818 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 7, 'TRANS': 99} Chain: "A" Number of atoms: 818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 818 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 7, 'TRANS': 99} Chain: "H" Number of atoms: 818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 818 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 7, 'TRANS': 99} Chain: "J" Number of atoms: 818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 818 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 7, 'TRANS': 99} Chain: "B" Number of atoms: 29499 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4194, 29499 Classifications: {'peptide': 4194} Incomplete info: {'truncation_to_alanine': 1272} Link IDs: {'PCIS': 1, 'PTRANS': 156, 'TRANS': 4036} Chain breaks: 26 Unresolved chain link angles: 5 Unresolved non-hydrogen bonds: 3079 Unresolved non-hydrogen angles: 4307 Unresolved non-hydrogen dihedrals: 1905 Unresolved non-hydrogen chiralities: 57 Planarities with less than four sites: {'GLN:plan1': 18, 'UNK:plan-1': 926, 'ASP:plan': 46, 'TYR:plan': 2, 'ASN:plan1': 16, 'TRP:plan': 3, 'HIS:plan': 7, 'PHE:plan': 4, 'GLU:plan': 83, 'ARG:plan': 34} Unresolved non-hydrogen planarities: 1786 Chain: "E" Number of atoms: 29499 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4194, 29499 Classifications: {'peptide': 4194} Incomplete info: {'truncation_to_alanine': 1272} Link IDs: {'PCIS': 1, 'PTRANS': 156, 'TRANS': 4036} Chain breaks: 26 Unresolved chain link angles: 5 Unresolved non-hydrogen bonds: 3079 Unresolved non-hydrogen angles: 4307 Unresolved non-hydrogen dihedrals: 1905 Unresolved non-hydrogen chiralities: 57 Planarities with less than four sites: {'GLN:plan1': 18, 'UNK:plan-1': 926, 'ASP:plan': 46, 'TYR:plan': 2, 'ASN:plan1': 16, 'TRP:plan': 3, 'HIS:plan': 7, 'PHE:plan': 4, 'GLU:plan': 83, 'ARG:plan': 34} Unresolved non-hydrogen planarities: 1786 Chain: "I" Number of atoms: 29499 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4194, 29499 Classifications: {'peptide': 4194} Incomplete info: {'truncation_to_alanine': 1272} Link IDs: {'PCIS': 1, 'PTRANS': 156, 'TRANS': 4036} Chain breaks: 26 Unresolved chain link angles: 5 Unresolved non-hydrogen bonds: 3079 Unresolved non-hydrogen angles: 4307 Unresolved non-hydrogen dihedrals: 1905 Unresolved non-hydrogen chiralities: 57 Planarities with less than four sites: {'GLN:plan1': 18, 'UNK:plan-1': 926, 'ASP:plan': 46, 'TYR:plan': 2, 'ASN:plan1': 16, 'TRP:plan': 3, 'HIS:plan': 7, 'PHE:plan': 4, 'GLU:plan': 83, 'ARG:plan': 34} Unresolved non-hydrogen planarities: 1786 Chain: "G" Number of atoms: 29499 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4194, 29499 Classifications: {'peptide': 4194} Incomplete info: {'truncation_to_alanine': 1272} Link IDs: {'PCIS': 1, 'PTRANS': 156, 'TRANS': 4036} Chain breaks: 26 Unresolved chain link angles: 5 Unresolved non-hydrogen bonds: 3079 Unresolved non-hydrogen angles: 4307 Unresolved non-hydrogen dihedrals: 1905 Unresolved non-hydrogen chiralities: 57 Planarities with less than four sites: {'GLN:plan1': 18, 'UNK:plan-1': 926, 'ASP:plan': 46, 'TYR:plan': 2, 'ASN:plan1': 16, 'TRP:plan': 3, 'HIS:plan': 7, 'PHE:plan': 4, 'GLU:plan': 83, 'ARG:plan': 34} Unresolved non-hydrogen planarities: 1786 Chain: "B" Number of atoms: 47 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 47 Unusual residues: {' CA': 1, ' ZN': 1, 'ATP': 1, 'CFF': 1} Classifications: {'undetermined': 4} Link IDs: {None: 3} Chain: "E" Number of atoms: 47 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 47 Unusual residues: {' CA': 1, ' ZN': 1, 'ATP': 1, 'CFF': 1} Classifications: {'undetermined': 4} Link IDs: {None: 3} Chain: "I" Number of atoms: 47 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 47 Unusual residues: {' CA': 1, ' ZN': 1, 'ATP': 1, 'CFF': 1} Classifications: {'undetermined': 4} Link IDs: {None: 3} Chain: "G" Number of atoms: 47 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 47 Unusual residues: {' CA': 1, ' ZN': 1, 'ATP': 1, 'CFF': 1} Classifications: {'undetermined': 4} Link IDs: {None: 3} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 32100 SG CYS B4958 179.580 203.067 90.477 1.00 75.05 S ATOM 32125 SG CYS B4961 180.353 204.973 93.423 1.00 78.01 S ATOM 61599 SG CYS E4958 203.170 206.873 90.387 1.00 67.97 S ATOM 61624 SG CYS E4961 205.072 206.103 93.336 1.00 62.16 S ATOM 91098 SG CYS I4958 183.369 179.615 90.363 1.00 76.90 S ATOM 91123 SG CYS I4961 181.468 180.386 93.312 1.00 78.72 S ATOM A0FW5 SG CYS G4958 206.894 183.360 90.374 1.00 77.35 S ATOM A0FWU SG CYS G4961 206.125 181.458 93.323 1.00 77.05 S Time building chain proxies: 45.91, per 1000 atoms: 0.38 Number of scatterers: 121456 At special positions: 0 Unit cell: (387.795, 387.795, 209.585, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 7 Type Number sf(0) Zn 4 29.99 Ca 4 19.99 S 644 16.00 P 12 15.00 O 22388 8.00 N 21524 7.00 C 76880 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 33.20 Conformation dependent library (CDL) restraints added in 14.3 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN B5103 " pdb="ZN ZN B5103 " - pdb=" NE2 HIS B4983 " pdb="ZN ZN B5103 " - pdb=" NE2 HIS B4978 " pdb="ZN ZN B5103 " - pdb=" SG CYS B4961 " pdb="ZN ZN B5103 " - pdb=" SG CYS B4958 " pdb=" ZN E5103 " pdb="ZN ZN E5103 " - pdb=" NE2 HIS E4983 " pdb="ZN ZN E5103 " - pdb=" NE2 HIS E4978 " pdb="ZN ZN E5103 " - pdb=" SG CYS E4961 " pdb="ZN ZN E5103 " - pdb=" SG CYS E4958 " pdb=" ZN G5103 " pdb="ZN ZN G5103 " - pdb=" NE2 HIS G4983 " pdb="ZN ZN G5103 " - pdb=" NE2 HIS G4978 " pdb="ZN ZN G5103 " - pdb=" SG CYS G4961 " pdb="ZN ZN G5103 " - pdb=" SG CYS G4958 " pdb=" ZN I5103 " pdb="ZN ZN I5103 " - pdb=" NE2 HIS I4983 " pdb="ZN ZN I5103 " - pdb=" NE2 HIS I4978 " pdb="ZN ZN I5103 " - pdb=" SG CYS I4961 " pdb="ZN ZN I5103 " - pdb=" SG CYS I4958 " Number of angles added : 8 26712 Ramachandran restraints generated. 13356 Oldfield, 0 Emsley, 13356 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 32568 Finding SS restraints... Warning!!! ksdssp method is not applicable for structures that cannot fit in PDB format. Switching to from_ca. running find_ss_from_ca liberal... Secondary structure from input PDB file: 492 helices and 72 sheets defined 54.8% alpha, 7.7% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 30.69 Creating SS restraints... Processing helix chain 'F' and resid 38 through 43 removed outlier: 4.714A pdb=" N ARG F 42 " --> pdb=" O SER F 38 " (cutoff:3.500A) Processing helix chain 'F' and resid 56 through 67 removed outlier: 3.618A pdb=" N GLY F 62 " --> pdb=" O GLY F 58 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ALA F 64 " --> pdb=" O GLU F 60 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N MET F 66 " --> pdb=" O GLY F 62 " (cutoff:3.500A) removed outlier: 5.663A pdb=" N SER F 67 " --> pdb=" O ALA F 63 " (cutoff:3.500A) Processing helix chain 'F' and resid 77 through 82 removed outlier: 3.922A pdb=" N ALA F 81 " --> pdb=" O THR F 77 " (cutoff:3.500A) Processing helix chain 'A' and resid 38 through 43 removed outlier: 4.713A pdb=" N ARG A 42 " --> pdb=" O SER A 38 " (cutoff:3.500A) Processing helix chain 'A' and resid 56 through 67 removed outlier: 3.617A pdb=" N GLY A 62 " --> pdb=" O GLY A 58 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ALA A 64 " --> pdb=" O GLU A 60 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N MET A 66 " --> pdb=" O GLY A 62 " (cutoff:3.500A) removed outlier: 5.664A pdb=" N SER A 67 " --> pdb=" O ALA A 63 " (cutoff:3.500A) Processing helix chain 'A' and resid 77 through 82 removed outlier: 3.923A pdb=" N ALA A 81 " --> pdb=" O THR A 77 " (cutoff:3.500A) Processing helix chain 'H' and resid 38 through 43 removed outlier: 4.714A pdb=" N ARG H 42 " --> pdb=" O SER H 38 " (cutoff:3.500A) Processing helix chain 'H' and resid 56 through 67 removed outlier: 3.617A pdb=" N GLY H 62 " --> pdb=" O GLY H 58 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ALA H 64 " --> pdb=" O GLU H 60 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N MET H 66 " --> pdb=" O GLY H 62 " (cutoff:3.500A) removed outlier: 5.664A pdb=" N SER H 67 " --> pdb=" O ALA H 63 " (cutoff:3.500A) Processing helix chain 'H' and resid 77 through 82 removed outlier: 3.924A pdb=" N ALA H 81 " --> pdb=" O THR H 77 " (cutoff:3.500A) Processing helix chain 'J' and resid 38 through 43 removed outlier: 4.713A pdb=" N ARG J 42 " --> pdb=" O SER J 38 " (cutoff:3.500A) Processing helix chain 'J' and resid 56 through 67 removed outlier: 3.617A pdb=" N GLY J 62 " --> pdb=" O GLY J 58 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ALA J 64 " --> pdb=" O GLU J 60 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N MET J 66 " --> pdb=" O GLY J 62 " (cutoff:3.500A) removed outlier: 5.663A pdb=" N SER J 67 " --> pdb=" O ALA J 63 " (cutoff:3.500A) Processing helix chain 'J' and resid 77 through 82 removed outlier: 3.923A pdb=" N ALA J 81 " --> pdb=" O THR J 77 " (cutoff:3.500A) Processing helix chain 'B' and resid 61 through 66 removed outlier: 4.007A pdb=" N CYS B 65 " --> pdb=" O ASP B 61 " (cutoff:3.500A) removed outlier: 4.567A 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: 3.613A pdb=" N ALA B 83 " --> pdb=" O GLN B 79 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N ASN B 84 " --> pdb=" O GLU B 80 " (cutoff:3.500A) Processing helix chain 'B' and resid 249 through 256 removed outlier: 4.122A pdb=" N CYS B 253 " --> pdb=" O GLY B 249 " (cutoff:3.500A) removed outlier: 6.317A pdb=" N THR B 254 " --> pdb=" O GLY B 250 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N HIS B 255 " --> pdb=" O ALA B 251 " (cutoff:3.500A) removed outlier: 5.363A 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: 6.139A pdb=" N THR B 312 " --> pdb=" O HIS B 308 " (cutoff:3.500A) removed outlier: 4.475A 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: 3.676A pdb=" N LEU B 369 " --> pdb=" O LYS B 365 " (cutoff:3.500A) Processing helix chain 'B' and resid 395 through 422 removed outlier: 3.874A pdb=" N GLN B 399 " --> pdb=" O GLN B 395 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ARG B 402 " --> pdb=" O SER B 398 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N ILE B 404 " --> pdb=" O ALA B 400 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N HIS B 405 " --> pdb=" O ALA B 401 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N GLN B 413 " --> pdb=" O GLY B 409 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N LYS B 416 " --> pdb=" O ASN B 412 " (cutoff:3.500A) removed outlier: 4.762A pdb=" N GLY B 417 " --> pdb=" O GLN B 413 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N ASP B 419 " --> pdb=" O ILE B 415 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N SER B 420 " --> pdb=" O LYS B 416 " (cutoff:3.500A) removed outlier: 4.704A pdb=" N PHE B 421 " --> pdb=" O GLY B 417 " (cutoff:3.500A) Processing helix chain 'B' and resid 437 through 453 removed outlier: 4.836A pdb=" N VAL B 441 " --> pdb=" O PRO B 437 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N LEU B 448 " --> pdb=" O SER B 444 " (cutoff:3.500A) Processing helix chain 'B' and resid 460 through 482 removed outlier: 3.565A pdb=" N SER B 466 " --> pdb=" O GLU B 462 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ARG B 469 " --> pdb=" O GLN B 465 " (cutoff:3.500A) removed outlier: 4.296A pdb=" N ARG B 474 " --> pdb=" O SER B 470 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N PHE B 478 " --> pdb=" O ARG B 474 " (cutoff:3.500A) removed outlier: 4.244A pdb=" N GLN B 479 " --> pdb=" O GLN B 475 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N GLU B 480 " --> pdb=" O SER B 476 " (cutoff:3.500A) removed outlier: 4.823A pdb=" N GLU B 481 " --> pdb=" O LEU B 477 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N GLY B 482 " --> pdb=" O PHE B 478 " (cutoff:3.500A) Processing helix chain 'B' and resid 483 through 495 removed outlier: 4.321A pdb=" N VAL B 487 " --> pdb=" O MET B 483 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N CYS B 490 " --> pdb=" O LEU B 486 " (cutoff:3.500A) Processing helix chain 'B' and resid 499 through 506 removed outlier: 6.120A pdb=" N PHE B 503 " --> pdb=" O THR B 499 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N ALA B 504 " --> pdb=" O ALA B 500 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N GLU B 505 " --> pdb=" O ALA B 501 " (cutoff:3.500A) removed outlier: 5.002A 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: 3.830A pdb=" N ALA B 512 " --> pdb=" O GLY B 508 " (cutoff:3.500A) removed outlier: 6.439A pdb=" N GLU B 513 " --> pdb=" O GLU B 509 " (cutoff:3.500A) removed outlier: 4.604A pdb=" N SER B 514 " --> pdb=" O GLU B 510 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N TRP B 515 " --> pdb=" O ALA B 511 " (cutoff:3.500A) removed outlier: 4.736A pdb=" N LYS B 516 " --> pdb=" O ALA B 512 " (cutoff:3.500A) removed outlier: 5.447A pdb=" N GLU B 517 " --> pdb=" O GLU B 513 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N ASN B 520 " --> pdb=" O LYS B 516 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N LEU B 529 " --> pdb=" O LEU B 525 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ILE B 530 " --> pdb=" O LEU B 526 " (cutoff:3.500A) Processing helix chain 'B' and resid 533 through 544 removed outlier: 4.155A pdb=" N CYS B 537 " --> pdb=" O ASN B 533 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N LEU B 539 " --> pdb=" O ALA B 535 " (cutoff:3.500A) removed outlier: 4.526A pdb=" N PHE B 540 " --> pdb=" O ASN B 536 " (cutoff:3.500A) removed outlier: 4.666A pdb=" N SER B 541 " --> pdb=" O CYS B 537 " (cutoff:3.500A) removed outlier: 5.239A pdb=" N THR B 542 " --> pdb=" O ALA B 538 " (cutoff:3.500A) removed outlier: 5.113A pdb=" N ASN B 543 " --> pdb=" O LEU B 539 " (cutoff:3.500A) Processing helix chain 'B' and resid 545 through 551 removed outlier: 3.760A pdb=" N SER B 549 " --> pdb=" O ASP B 545 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N LYS B 550 " --> pdb=" O TRP B 546 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N LEU B 551 " --> pdb=" O VAL B 547 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 545 through 551' Processing helix chain 'B' and resid 558 through 571 removed outlier: 4.791A pdb=" N GLU B 562 " --> pdb=" O SER B 558 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LEU B 564 " --> pdb=" O ILE B 560 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N VAL B 567 " --> pdb=" O VAL B 563 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N ILE B 569 " --> pdb=" O TYR B 565 " (cutoff:3.500A) removed outlier: 4.370A pdb=" N GLU B 570 " --> pdb=" O CYS B 566 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N SER B 571 " --> pdb=" O VAL B 567 " (cutoff:3.500A) Processing helix chain 'B' and resid 572 through 578 removed outlier: 3.778A pdb=" N ILE B 577 " --> pdb=" O GLU B 573 " (cutoff:3.500A) removed outlier: 4.477A pdb=" N ILE B 578 " --> pdb=" O VAL B 574 " (cutoff:3.500A) Processing helix chain 'B' and resid 579 through 594 removed outlier: 6.810A pdb=" N ILE B 583 " --> pdb=" O GLN B 579 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N SER B 585 " --> pdb=" O ASN B 581 " (cutoff:3.500A) Processing helix chain 'B' and resid 596 through 609 removed outlier: 4.237A pdb=" N LEU B 600 " --> pdb=" O ASN B 596 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N LEU B 603 " --> pdb=" O VAL B 599 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N CYS B 607 " --> pdb=" O LEU B 603 " (cutoff:3.500A) removed outlier: 4.516A pdb=" N VAL B 608 " --> pdb=" O CYS B 604 " (cutoff:3.500A) removed outlier: 5.042A pdb=" N CYS B 609 " --> pdb=" O SER B 605 " (cutoff:3.500A) Processing helix chain 'B' and resid 614 through 625 removed outlier: 4.078A pdb=" N GLN B 618 " --> pdb=" O VAL B 614 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ASP B 619 " --> pdb=" O ARG B 615 " (cutoff:3.500A) Processing helix chain 'B' and resid 865 through 890 removed outlier: 3.610A pdb=" N ILE B 870 " --> pdb=" O HIS B 866 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N GLU B 872 " --> pdb=" O GLU B 868 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N LYS B 873 " --> pdb=" O ARG B 869 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N HIS B 879 " --> pdb=" O ALA B 875 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N ARG B 886 " --> pdb=" O TRP B 882 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N ILE B 887 " --> pdb=" O ALA B 883 " (cutoff:3.500A) Processing helix chain 'B' and resid 914 through 936 removed outlier: 3.609A pdb=" N ASN B 919 " --> pdb=" O GLU B 915 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N GLU B 927 " --> pdb=" O GLN B 923 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N ALA B 934 " --> pdb=" O LYS B 930 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N LEU B 935 " --> pdb=" O THR B 931 " (cutoff:3.500A) removed outlier: 5.023A pdb=" N GLY B 936 " --> pdb=" O LEU B 932 " (cutoff:3.500A) Processing helix chain 'B' and resid 944 through 950 removed outlier: 5.042A pdb=" N ASP B 948 " --> pdb=" O GLU B 944 " (cutoff:3.500A) Processing helix chain 'B' and resid 956 through 961 removed outlier: 3.801A pdb=" N MET B 960 " --> pdb=" O PRO B 956 " (cutoff:3.500A) removed outlier: 5.428A pdb=" N MET B 961 " --> pdb=" O LYS B 957 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 956 through 961' Processing helix chain 'B' and resid 979 through 1001 removed outlier: 4.876A pdb=" N THR B 983 " --> pdb=" O PRO B 979 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N ASP B 986 " --> pdb=" O THR B 982 " (cutoff:3.500A) Processing helix chain 'B' and resid 1028 through 1050 removed outlier: 3.903A pdb=" N LYS B1032 " --> pdb=" O ASP B1028 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N LEU B1039 " --> pdb=" O ASN B1035 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N GLN B1041 " --> pdb=" O ASP B1037 " (cutoff:3.500A) removed outlier: 4.728A pdb=" N ALA B1042 " --> pdb=" O SER B1038 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N VAL B1043 " --> pdb=" O LEU B1039 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N ARG B1044 " --> pdb=" O CYS B1040 " (cutoff:3.500A) removed outlier: 4.430A pdb=" N THR B1045 " --> pdb=" O GLN B1041 " (cutoff:3.500A) Processing helix chain 'B' and resid 1574 through 1580 removed outlier: 4.155A pdb=" N ALA B1578 " --> pdb=" O PRO B1574 " (cutoff:3.500A) removed outlier: 4.248A pdb=" N MET B1579 " --> pdb=" O LEU B1575 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N PHE B1580 " --> pdb=" O SER B1576 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 1574 through 1580' Processing helix chain 'B' and resid 1651 through 1657 removed outlier: 4.879A pdb=" N GLU B1655 " --> pdb=" O LEU B1651 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N LEU B1657 " --> pdb=" O LEU B1653 " (cutoff:3.500A) Processing helix chain 'B' and resid 1658 through 1675 removed outlier: 3.946A pdb=" N TYR B1670 " --> pdb=" O THR B1666 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N ARG B1671 " --> pdb=" O LEU B1667 " (cutoff:3.500A) Processing helix chain 'B' and resid 1678 through 1690 removed outlier: 4.072A pdb=" N ALA B1684 " --> pdb=" O ARG B1680 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N CYS B1686 " --> pdb=" O ALA B1682 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N SER B1687 " --> pdb=" O HIS B1683 " (cutoff:3.500A) removed outlier: 5.086A pdb=" N HIS B1688 " --> pdb=" O ALA B1684 " (cutoff:3.500A) Processing helix chain 'B' and resid 1691 through 1701 removed outlier: 4.036A pdb=" N LEU B1695 " --> pdb=" O GLN B1691 " (cutoff:3.500A) removed outlier: 4.510A pdb=" N LEU B1698 " --> pdb=" O LEU B1694 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLU B1699 " --> pdb=" O LEU B1695 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ASP B1700 " --> pdb=" O HIS B1696 " (cutoff:3.500A) removed outlier: 5.775A pdb=" N ALA B1701 " --> pdb=" O ALA B1697 " (cutoff:3.500A) Processing helix chain 'B' and resid 1707 through 1724 removed outlier: 4.131A pdb=" N TYR B1711 " --> pdb=" O LEU B1707 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N TYR B1712 " --> pdb=" O ARG B1708 " (cutoff:3.500A) removed outlier: 4.940A pdb=" N ASP B1713 " --> pdb=" O ALA B1709 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N LEU B1714 " --> pdb=" O GLY B1710 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N ILE B1716 " --> pdb=" O TYR B1712 " (cutoff:3.500A) removed outlier: 5.010A pdb=" N GLU B1721 " --> pdb=" O SER B1717 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N SER B1722 " --> pdb=" O ILE B1718 " (cutoff:3.500A) removed outlier: 5.239A pdb=" N ALA B1723 " --> pdb=" O HIS B1719 " (cutoff:3.500A) Processing helix chain 'B' and resid 1725 through 1732 removed outlier: 3.743A pdb=" N MET B1730 " --> pdb=" O SER B1726 " (cutoff:3.500A) removed outlier: 4.577A pdb=" N SER B1732 " --> pdb=" O ARG B1728 " (cutoff:3.500A) Processing helix chain 'B' and resid 1739 through 1745 removed outlier: 4.383A pdb=" N ILE B1745 " --> pdb=" O GLU B1741 " (cutoff:3.500A) Processing helix chain 'B' and resid 1754 through 1759 removed outlier: 3.792A pdb=" N ARG B1759 " --> pdb=" O GLY B1755 " (cutoff:3.500A) Processing helix chain 'B' and resid 1803 through 1825 removed outlier: 3.653A pdb=" N LEU B1807 " --> pdb=" O PRO B1803 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N MET B1814 " --> pdb=" O LYS B1810 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N LEU B1815 " --> pdb=" O ALA B1811 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLY B1816 " --> pdb=" O LEU B1812 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N GLN B1824 " --> pdb=" O ARG B1820 " (cutoff:3.500A) removed outlier: 4.730A pdb=" N HIS B1825 " --> pdb=" O ASP B1821 " (cutoff:3.500A) Processing helix chain 'B' and resid 1833 through 1852 removed outlier: 3.560A pdb=" N VAL B1839 " --> pdb=" O GLU B1835 " (cutoff:3.500A) Proline residue: B1840 - end of helix removed outlier: 4.739A pdb=" N LYS B1843 " --> pdb=" O VAL B1839 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLY B1852 " --> pdb=" O LEU B1848 " (cutoff:3.500A) Processing helix chain 'B' and resid 1855 through 1867 removed outlier: 3.702A pdb=" N LYS B1864 " --> pdb=" O LYS B1860 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N MET B1865 " --> pdb=" O GLN B1861 " (cutoff:3.500A) removed outlier: 4.669A pdb=" N ILE B1866 " --> pdb=" O ILE B1862 " (cutoff:3.500A) Processing helix chain 'B' and resid 1933 through 1982 removed outlier: 4.027A pdb=" N LEU B1937 " --> pdb=" O GLU B1933 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLN B1938 " --> pdb=" O SER B1934 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N TYR B1945 " --> pdb=" O ASN B1941 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N PHE B1946 " --> pdb=" O LEU B1942 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N GLU B1963 " --> pdb=" O ALA B1959 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ARG B1964 " --> pdb=" O ALA B1960 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N VAL B1966 " --> pdb=" O ALA B1962 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ALA B1971 " --> pdb=" O ASP B1967 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N ASN B1972 " --> pdb=" O LYS B1968 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N LEU B1980 " --> pdb=" O ARG B1976 " (cutoff:3.500A) Processing helix chain 'B' and resid 1987 through 2000 removed outlier: 3.621A pdb=" N THR B1991 " --> pdb=" O SER B1987 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ALA B1992 " --> pdb=" O ALA B1988 " (cutoff:3.500A) removed outlier: 4.702A pdb=" N THR B1995 " --> pdb=" O THR B1991 " (cutoff:3.500A) removed outlier: 4.308A pdb=" N ARG B1996 " --> pdb=" O ALA B1992 " (cutoff:3.500A) removed outlier: 4.951A pdb=" N GLU B1997 " --> pdb=" O ARG B1993 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N PHE B1998 " --> pdb=" O ARG B1994 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N SER B2000 " --> pdb=" O ARG B1996 " (cutoff:3.500A) Processing helix chain 'B' and resid 2001 through 2015 removed outlier: 3.639A pdb=" N ASN B2007 " --> pdb=" O GLN B2003 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N HIS B2011 " --> pdb=" O ASN B2007 " (cutoff:3.500A) removed outlier: 4.654A pdb=" N PHE B2012 " --> pdb=" O MET B2008 " (cutoff:3.500A) removed outlier: 4.312A pdb=" N LYS B2013 " --> pdb=" O LEU B2009 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ASP B2014 " --> pdb=" O LEU B2010 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N GLU B2015 " --> pdb=" O HIS B2011 " (cutoff:3.500A) Processing helix chain 'B' and resid 2024 through 2043 removed outlier: 4.013A pdb=" N ARG B2028 " --> pdb=" O PRO B2024 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N GLN B2029 " --> pdb=" O GLU B2025 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N ASP B2030 " --> pdb=" O ASP B2026 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N LEU B2031 " --> pdb=" O ILE B2027 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N GLN B2032 " --> pdb=" O ARG B2028 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LEU B2039 " --> pdb=" O HIS B2035 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N GLY B2043 " --> pdb=" O LEU B2039 " (cutoff:3.500A) Processing helix chain 'B' and resid 2093 through 2109 removed outlier: 3.514A pdb=" N HIS B2100 " --> pdb=" O GLU B2096 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N VAL B2103 " --> pdb=" O SER B2099 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N ALA B2106 " --> pdb=" O VAL B2102 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N ASP B2109 " --> pdb=" O TRP B2105 " (cutoff:3.500A) Processing helix chain 'B' and resid 2113 through 2130 removed outlier: 3.966A pdb=" N VAL B2117 " --> pdb=" O SER B2113 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA B2119 " --> pdb=" O GLU B2115 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N LEU B2123 " --> pdb=" O ALA B2119 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ARG B2126 " --> pdb=" O SER B2122 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N GLN B2127 " --> pdb=" O LEU B2123 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N TYR B2128 " --> pdb=" O LEU B2124 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N GLY B2130 " --> pdb=" O ARG B2126 " (cutoff:3.500A) Processing helix chain 'B' and resid 2131 through 2142 removed outlier: 3.990A pdb=" N ALA B2137 " --> pdb=" O GLU B2133 " (cutoff:3.500A) Proline residue: B2139 - end of helix removed outlier: 5.604A pdb=" N TYR B2142 " --> pdb=" O LEU B2138 " (cutoff:3.500A) Processing helix chain 'B' and resid 2148 through 2169 removed outlier: 3.553A pdb=" N THR B2152 " --> pdb=" O SER B2148 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N GLY B2160 " --> pdb=" O LEU B2156 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N GLN B2161 " --> pdb=" O GLU B2157 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ILE B2162 " --> pdb=" O CYS B2158 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LEU B2165 " --> pdb=" O GLN B2161 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N ILE B2167 " --> pdb=" O ARG B2163 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N VAL B2168 " --> pdb=" O SER B2164 " (cutoff:3.500A) removed outlier: 5.807A pdb=" N GLN B2169 " --> pdb=" O LEU B2165 " (cutoff:3.500A) Processing helix chain 'B' and resid 2171 through 2189 removed outlier: 3.701A pdb=" N ASN B2176 " --> pdb=" O PRO B2172 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N LEU B2177 " --> pdb=" O GLN B2173 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ASN B2187 " --> pdb=" O GLY B2183 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ASN B2188 " --> pdb=" O ASN B2184 " (cutoff:3.500A) removed outlier: 5.618A 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: 3.865A pdb=" N ALA B2200 " --> pdb=" O ASN B2196 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N LEU B2201 " --> pdb=" O LEU B2197 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N GLY B2202 " --> pdb=" O MET B2198 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 2196 through 2202' Processing helix chain 'B' and resid 2203 through 2217 removed outlier: 3.914A pdb=" N ASN B2213 " --> pdb=" O GLU B2209 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N VAL B2214 " --> pdb=" O VAL B2210 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N LEU B2215 " --> pdb=" O MET B2211 " (cutoff:3.500A) removed outlier: 5.044A pdb=" N GLY B2217 " --> pdb=" O ASN B2213 " (cutoff:3.500A) Processing helix chain 'B' and resid 2225 through 2243 removed outlier: 3.717A pdb=" N VAL B2229 " --> pdb=" O PHE B2225 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N THR B2230 " --> pdb=" O PRO B2226 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N SER B2231 " --> pdb=" O LYS B2227 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N CYS B2233 " --> pdb=" O VAL B2229 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N TYR B2238 " --> pdb=" O ARG B2234 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N PHE B2239 " --> pdb=" O PHE B2235 " (cutoff:3.500A) removed outlier: 5.253A pdb=" N SER B2243 " --> pdb=" O PHE B2239 " (cutoff:3.500A) Processing helix chain 'B' and resid 2244 through 2255 removed outlier: 5.040A pdb=" N ARG B2248 " --> pdb=" O ARG B2244 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N HIS B2253 " --> pdb=" O SER B2249 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N LEU B2254 " --> pdb=" O MET B2250 " (cutoff:3.500A) removed outlier: 5.324A pdb=" N SER B2255 " --> pdb=" O PHE B2251 " (cutoff:3.500A) Processing helix chain 'B' and resid 2256 through 2265 removed outlier: 3.780A pdb=" N ASN B2260 " --> pdb=" O TYR B2256 " (cutoff:3.500A) removed outlier: 5.141A pdb=" N ILE B2263 " --> pdb=" O GLU B2259 " (cutoff:3.500A) removed outlier: 4.365A pdb=" N GLY B2264 " --> pdb=" O ASN B2260 " (cutoff:3.500A) removed outlier: 5.051A pdb=" N LEU B2265 " --> pdb=" O SER B2261 " (cutoff:3.500A) Processing helix chain 'B' and resid 2271 through 2282 removed outlier: 3.629A pdb=" N ALA B2276 " --> pdb=" O PRO B2272 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N VAL B2280 " --> pdb=" O ALA B2276 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N ILE B2281 " --> pdb=" O ALA B2277 " (cutoff:3.500A) removed outlier: 4.938A pdb=" N ASP B2282 " --> pdb=" O ALA B2278 " (cutoff:3.500A) Processing helix chain 'B' and resid 2283 through 2290 removed outlier: 6.018A pdb=" N ALA B2287 " --> pdb=" O ASN B2283 " (cutoff:3.500A) removed outlier: 4.208A pdb=" N LEU B2288 " --> pdb=" O ASN B2284 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N ALA B2289 " --> pdb=" O GLU B2285 " (cutoff:3.500A) Processing helix chain 'B' and resid 2291 through 2308 removed outlier: 6.390A pdb=" N LEU B2295 " --> pdb=" O GLN B2291 " (cutoff:3.500A) removed outlier: 4.890A pdb=" N GLU B2296 " --> pdb=" O GLU B2292 " (cutoff:3.500A) removed outlier: 4.626A pdb=" N LYS B2297 " --> pdb=" O GLN B2293 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N VAL B2299 " --> pdb=" O LEU B2295 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N SER B2300 " --> pdb=" O GLU B2296 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N LEU B2307 " --> pdb=" O ALA B2303 " (cutoff:3.500A) Processing helix chain 'B' and resid 2310 through 2317 removed outlier: 3.808A pdb=" N ALA B2315 " --> pdb=" O PRO B2311 " (cutoff:3.500A) removed outlier: 4.410A pdb=" N LYS B2316 " --> pdb=" O MET B2312 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N GLY B2317 " --> pdb=" O LEU B2313 " (cutoff:3.500A) Processing helix chain 'B' and resid 2324 through 2340 removed outlier: 4.491A pdb=" N GLU B2329 " --> pdb=" O PRO B2325 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N LEU B2332 " --> pdb=" O GLY B2328 " (cutoff:3.500A) removed outlier: 4.848A pdb=" N ASP B2333 " --> pdb=" O GLU B2329 " (cutoff:3.500A) removed outlier: 5.241A pdb=" N PHE B2334 " --> pdb=" O ARG B2330 " (cutoff:3.500A) removed outlier: 6.091A pdb=" N LEU B2335 " --> pdb=" O TYR B2331 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ALA B2338 " --> pdb=" O PHE B2334 " (cutoff:3.500A) removed outlier: 4.555A pdb=" N VAL B2339 " --> pdb=" O LEU B2335 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N PHE B2340 " --> pdb=" O ARG B2336 " (cutoff:3.500A) Processing helix chain 'B' and resid 2346 through 2361 removed outlier: 3.659A pdb=" N ALA B2350 " --> pdb=" O VAL B2346 " (cutoff:3.500A) removed outlier: 5.107A pdb=" N VAL B2352 " --> pdb=" O GLU B2348 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N VAL B2353 " --> pdb=" O ASN B2349 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LEU B2356 " --> pdb=" O VAL B2352 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N ARG B2359 " --> pdb=" O ARG B2355 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N LYS B2360 " --> pdb=" O LEU B2356 " (cutoff:3.500A) Proline residue: B2361 - end of helix Processing helix chain 'B' and resid 2365 through 2370 removed outlier: 3.909A pdb=" N GLY B2370 " --> pdb=" O PRO B2366 " (cutoff:3.500A) Processing helix chain 'B' and resid 2375 through 2390 removed outlier: 4.086A 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: 4.635A pdb=" N ALA B2421 " --> pdb=" O HIS B2417 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N PHE B2425 " --> pdb=" O ALA B2421 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ILE B2430 " --> pdb=" O TYR B2426 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N ASP B2431 " --> pdb=" O ALA B2427 " (cutoff:3.500A) Processing helix chain 'B' and resid 2440 through 2447 removed outlier: 4.560A pdb=" N ALA B2445 " --> pdb=" O HIS B2441 " (cutoff:3.500A) removed outlier: 4.380A pdb=" N GLY B2446 " --> pdb=" O LEU B2442 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N LYS B2447 " --> pdb=" O ILE B2443 " (cutoff:3.500A) Processing helix chain 'B' and resid 2448 through 2462 removed outlier: 4.482A pdb=" N ARG B2452 " --> pdb=" O GLY B2448 " (cutoff:3.500A) removed outlier: 4.355A 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: 6.438A pdb=" N VAL B2467 " --> pdb=" O LEU B2463 " (cutoff:3.500A) removed outlier: 4.993A pdb=" N GLY B2468 " --> pdb=" O ASP B2464 " (cutoff:3.500A) removed outlier: 3.520A 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: 4.702A pdb=" N VAL B2745 " --> pdb=" O GLU B2741 " (cutoff:3.500A) removed outlier: 5.570A 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: 3.546A pdb=" N ASP B2752 " --> pdb=" O PRO B2748 " (cutoff:3.500A) removed outlier: 4.295A pdb=" N SER B2753 " --> pdb=" O GLU B2749 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N PHE B2754 " --> pdb=" O LYS B2750 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N PHE B2768 " --> pdb=" O GLU B2764 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ASP B2769 " --> pdb=" O LYS B2765 " (cutoff:3.500A) Processing helix chain 'B' and resid 2798 through 2810 removed outlier: 3.567A pdb=" N LYS B2802 " --> pdb=" O SER B2798 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N GLU B2803 " --> pdb=" O GLU B2799 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N TYR B2805 " --> pdb=" O ASP B2801 " (cutoff:3.500A) removed outlier: 3.909A 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: 3.534A pdb=" N ALA B2815 " --> pdb=" O GLU B2811 " (cutoff:3.500A) Processing helix chain 'B' and resid 2868 through 2898 removed outlier: 4.240A pdb=" N MET B2874 " --> pdb=" O GLU B2870 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N TRP B2886 " --> pdb=" O TYR B2882 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N LEU B2894 " --> pdb=" O LYS B2890 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N LYS B2897 " --> pdb=" O GLU B2893 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N GLY B2898 " --> pdb=" O LEU B2894 " (cutoff:3.500A) Processing helix chain 'B' and resid 2912 through 2934 removed outlier: 3.518A pdb=" N LYS B2916 " --> pdb=" O THR B2912 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ASP B2919 " --> pdb=" O GLU B2915 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N ARG B2920 " --> pdb=" O LYS B2916 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N GLU B2921 " --> pdb=" O ALA B2917 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N LEU B2926 " --> pdb=" O LYS B2922 " (cutoff:3.500A) removed outlier: 4.754A pdb=" N ASN B2933 " --> pdb=" O PHE B2929 " (cutoff:3.500A) removed outlier: 4.201A pdb=" N GLY B2934 " --> pdb=" O LEU B2930 " (cutoff:3.500A) Processing helix chain 'B' and resid 3645 through 3657 Processing helix chain 'B' and resid 3667 through 3683 removed outlier: 4.127A pdb=" N ASP B3671 " --> pdb=" O HIS B3667 " (cutoff:3.500A) removed outlier: 4.951A pdb=" N ARG B3672 " --> pdb=" O SER B3668 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N MET B3673 " --> pdb=" O PHE B3669 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ILE B3674 " --> pdb=" O GLU B3670 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ASP B3675 " --> pdb=" O ASP B3671 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N ASP B3676 " --> pdb=" O ARG B3672 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N LEU B3677 " --> pdb=" O MET B3673 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N SER B3678 " --> pdb=" O ILE B3674 " (cutoff:3.500A) removed outlier: 5.368A pdb=" N GLY B3681 " --> pdb=" O LEU B3677 " (cutoff:3.500A) removed outlier: 4.437A pdb=" N GLU B3682 " --> pdb=" O SER B3678 " (cutoff:3.500A) removed outlier: 4.559A pdb=" N GLN B3683 " --> pdb=" O LYS B3679 " (cutoff:3.500A) Processing helix chain 'B' and resid 3696 through 3712 removed outlier: 3.724A pdb=" N LEU B3710 " --> pdb=" O SER B3706 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N THR B3711 " --> pdb=" O ARG B3707 " (cutoff:3.500A) removed outlier: 5.966A pdb=" N GLU B3712 " --> pdb=" O THR B3708 " (cutoff:3.500A) Processing helix chain 'B' and resid 3719 through 3741 removed outlier: 3.622A pdb=" N MET B3723 " --> pdb=" O ASP B3719 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N ALA B3724 " --> pdb=" O TYR B3720 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N TYR B3725 " --> pdb=" O LEU B3721 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N SER B3732 " --> pdb=" O ILE B3728 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N CYS B3733 " --> pdb=" O MET B3729 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N HIS B3734 " --> pdb=" O ALA B3730 " (cutoff:3.500A) removed outlier: 4.683A pdb=" N GLU B3736 " --> pdb=" O SER B3732 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU B3737 " --> pdb=" O CYS B3733 " (cutoff:3.500A) removed outlier: 5.970A pdb=" N GLY B3739 " --> pdb=" O LEU B3735 " (cutoff:3.500A) removed outlier: 4.489A pdb=" N GLU B3740 " --> pdb=" O GLU B3736 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ASN B3741 " --> pdb=" O GLU B3737 " (cutoff:3.500A) Processing helix chain 'B' and resid 3752 through 3771 removed outlier: 3.919A pdb=" N MET B3758 " --> pdb=" O GLU B3754 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N LYS B3760 " --> pdb=" O LYS B3756 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ARG B3762 " --> pdb=" O MET B3758 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N GLN B3766 " --> pdb=" O ARG B3762 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N SER B3768 " --> pdb=" O LEU B3764 " (cutoff:3.500A) removed outlier: 4.246A pdb=" N LEU B3770 " --> pdb=" O GLN B3766 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N HIS B3771 " --> pdb=" O GLN B3767 " (cutoff:3.500A) Processing helix chain 'B' and resid 3772 through 3787 removed outlier: 4.280A pdb=" N GLU B3777 " --> pdb=" O ARG B3773 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N MET B3778 " --> pdb=" O GLY B3774 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N VAL B3779 " --> pdb=" O ALA B3775 " (cutoff:3.500A) removed outlier: 4.687A pdb=" N LEU B3780 " --> pdb=" O ALA B3776 " (cutoff:3.500A) removed outlier: 4.405A pdb=" N GLN B3781 " --> pdb=" O GLU B3777 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N ILE B3783 " --> pdb=" O VAL B3779 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N CYS B3786 " --> pdb=" O MET B3782 " (cutoff:3.500A) removed outlier: 4.952A pdb=" N LYS B3787 " --> pdb=" O ILE B3783 " (cutoff:3.500A) Processing helix chain 'B' and resid 3791 through 3806 removed outlier: 4.470A pdb=" N LYS B3799 " --> pdb=" O SER B3795 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N LEU B3800 " --> pdb=" O SER B3796 " (cutoff:3.500A) removed outlier: 3.993A 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: 6.727A pdb=" N GLN B3830 " --> pdb=" O VAL B3826 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N SER B3831 " --> pdb=" O GLY B3827 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N GLN B3837 " --> pdb=" O GLN B3833 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N CYS B3839 " --> pdb=" O LEU B3835 " (cutoff:3.500A) Processing helix chain 'B' and resid 3843 through 3857 removed outlier: 3.973A pdb=" N ARG B3849 " --> pdb=" O ASN B3845 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N GLN B3850 " --> pdb=" O ALA B3846 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ASN B3851 " --> pdb=" O PHE B3847 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N LYS B3852 " --> pdb=" O GLU B3848 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N LEU B3856 " --> pdb=" O LYS B3852 " (cutoff:3.500A) removed outlier: 4.446A pdb=" N GLY B3857 " --> pdb=" O ALA B3853 " (cutoff:3.500A) Processing helix chain 'B' and resid 3863 through 3869 removed outlier: 5.299A pdb=" N ASN B3867 " --> pdb=" O GLY B3863 " (cutoff:3.500A) removed outlier: 4.927A pdb=" N ARG B3868 " --> pdb=" O THR B3864 " (cutoff:3.500A) removed outlier: 5.579A pdb=" N GLN B3869 " --> pdb=" O VAL B3865 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 3863 through 3869' Processing helix chain 'B' and resid 3878 through 3893 removed outlier: 3.926A pdb=" N GLN B3882 " --> pdb=" O ASP B3878 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N ASP B3883 " --> pdb=" O GLU B3879 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N PHE B3885 " --> pdb=" O THR B3881 " (cutoff:3.500A) removed outlier: 4.226A pdb=" N CYS B3892 " --> pdb=" O LEU B3888 " (cutoff:3.500A) Processing helix chain 'B' and resid 3896 through 3905 removed outlier: 5.873A pdb=" N GLN B3900 " --> pdb=" O ASN B3896 " (cutoff:3.500A) removed outlier: 4.734A pdb=" N ASN B3901 " --> pdb=" O ASN B3897 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ARG B3904 " --> pdb=" O GLN B3900 " (cutoff:3.500A) Processing helix chain 'B' and resid 3914 through 3939 removed outlier: 3.635A pdb=" N CYS B3918 " --> pdb=" O ASN B3914 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ARG B3925 " --> pdb=" O ASP B3921 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N SER B3929 " --> pdb=" O ARG B3925 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N TRP B3935 " --> pdb=" O SER B3931 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N TYR B3936 " --> pdb=" O ASP B3932 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N TYR B3937 " --> pdb=" O PHE B3933 " (cutoff:3.500A) removed outlier: 4.618A pdb=" N GLY B3939 " --> pdb=" O TRP B3935 " (cutoff:3.500A) Processing helix chain 'B' and resid 3944 through 3970 removed outlier: 3.798A pdb=" N LYS B3953 " --> pdb=" O ARG B3949 " (cutoff:3.500A) removed outlier: 4.927A pdb=" N ALA B3954 " --> pdb=" O ASN B3950 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N SER B3956 " --> pdb=" O SER B3952 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N TYR B3968 " --> pdb=" O SER B3964 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N ILE B3969 " --> pdb=" O LEU B3965 " (cutoff:3.500A) Processing helix chain 'B' and resid 3973 through 3984 removed outlier: 3.600A pdb=" N HIS B3982 " --> pdb=" O GLN B3978 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N SER B3983 " --> pdb=" O SER B3979 " (cutoff:3.500A) removed outlier: 4.943A pdb=" N ARG B3984 " --> pdb=" O LEU B3980 " (cutoff:3.500A) Processing helix chain 'B' and resid 3985 through 4004 removed outlier: 3.649A pdb=" N VAL B3990 " --> pdb=" O TRP B3986 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N GLY B3991 " --> pdb=" O ASP B3987 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N PHE B3992 " --> pdb=" O ALA B3988 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N LEU B3993 " --> pdb=" O VAL B3989 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N HIS B3998 " --> pdb=" O HIS B3994 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N MET B4000 " --> pdb=" O PHE B3996 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N MET B4001 " --> pdb=" O ALA B3997 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N ALA B4004 " --> pdb=" O MET B4000 " (cutoff:3.500A) Processing helix chain 'B' and resid 4009 through 4032 removed outlier: 3.542A pdb=" N GLU B4015 " --> pdb=" O GLU B4011 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ASP B4018 " --> pdb=" O LYS B4014 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N LEU B4019 " --> pdb=" O GLU B4015 " (cutoff:3.500A) removed outlier: 4.361A pdb=" N LYS B4021 " --> pdb=" O LEU B4017 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N MET B4026 " --> pdb=" O ASP B4022 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N LEU B4027 " --> pdb=" O MET B4023 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N LEU B4031 " --> pdb=" O LEU B4027 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N GLU B4032 " --> pdb=" O LEU B4028 " (cutoff:3.500A) Processing helix chain 'B' and resid 4038 through 4052 removed outlier: 5.974A pdb=" N ARG B4042 " --> pdb=" O GLY B4038 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N GLN B4043 " --> pdb=" O MET B4039 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N ASP B4046 " --> pdb=" O ARG B4042 " (cutoff:3.500A) Processing helix chain 'B' and resid 4053 through 4072 removed outlier: 3.767A pdb=" N MET B4057 " --> pdb=" O SER B4053 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N PHE B4065 " --> pdb=" O PHE B4061 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N LYS B4069 " --> pdb=" O PHE B4065 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N ASP B4070 " --> pdb=" O LEU B4066 " (cutoff:3.500A) Processing helix chain 'B' and resid 4074 through 4081 removed outlier: 5.269A pdb=" N TYR B4080 " --> pdb=" O ALA B4076 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N VAL B4081 " --> pdb=" O PHE B4077 " (cutoff:3.500A) Processing helix chain 'B' and resid 4089 through 4101 removed outlier: 3.955A pdb=" N PHE B4093 " --> pdb=" O SER B4089 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N MET B4097 " --> pdb=" O PHE B4093 " (cutoff:3.500A) removed outlier: 4.305A pdb=" N ASP B4098 " --> pdb=" O GLN B4094 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N GLN B4100 " --> pdb=" O ALA B4096 " (cutoff:3.500A) removed outlier: 5.006A pdb=" N LYS B4101 " --> pdb=" O MET B4097 " (cutoff:3.500A) Processing helix chain 'B' and resid 4104 through 4116 removed outlier: 5.077A pdb=" N GLU B4116 " --> pdb=" O LEU B4112 " (cutoff:3.500A) Processing helix chain 'B' and resid 4124 through 4134 removed outlier: 4.079A pdb=" N ASN B4130 " --> pdb=" O GLU B4126 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N PHE B4132 " --> pdb=" O PHE B4128 " (cutoff:3.500A) removed outlier: 4.375A pdb=" N GLN B4133 " --> pdb=" O ALA B4129 " (cutoff:3.500A) removed outlier: 4.791A pdb=" N GLU B4134 " --> pdb=" O ASN B4130 " (cutoff:3.500A) Processing helix chain 'B' and resid 4136 through 4154 removed outlier: 3.716A pdb=" N LEU B4146 " --> pdb=" O ASN B4142 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N THR B4148 " --> pdb=" O ALA B4144 " (cutoff:3.500A) Processing helix chain 'B' and resid 4157 through 4168 removed outlier: 3.690A pdb=" N ARG B4161 " --> pdb=" O ASP B4157 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ASN B4162 " --> pdb=" O PRO B4158 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N PHE B4163 " --> pdb=" O ARG B4159 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N GLU B4165 " --> pdb=" O ARG B4161 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N GLU B4168 " --> pdb=" O LEU B4164 " (cutoff:3.500A) Processing helix chain 'B' and resid 4169 through 4179 Proline residue: B4176 - end of helix removed outlier: 5.913A pdb=" N GLY B4179 " --> pdb=" O ARG B4175 " (cutoff:3.500A) Processing helix chain 'B' and resid 4198 through 4207 removed outlier: 4.951A pdb=" N ARG B4202 " --> pdb=" O SER B4198 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N ALA B4203 " --> pdb=" O GLU B4199 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N TRP B4205 " --> pdb=" O ASN B4201 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLU B4206 " --> pdb=" O ARG B4202 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N MET B4207 " --> pdb=" O ALA B4203 " (cutoff:3.500A) Processing helix chain 'B' and resid 4208 through 4225 removed outlier: 3.790A pdb=" N SER B4213 " --> pdb=" O GLN B4209 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N PHE B4219 " --> pdb=" O ARG B4215 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ASP B4220 " --> pdb=" O GLN B4216 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N VAL B4222 " --> pdb=" O ILE B4218 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ASN B4223 " --> pdb=" O PHE B4219 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N GLY B4225 " --> pdb=" O VAL B4221 " (cutoff:3.500A) Processing helix chain 'B' and resid 4227 through 4253 removed outlier: 4.473A pdb=" N MET B4231 " --> pdb=" O GLU B4227 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N PHE B4243 " --> pdb=" O GLU B4239 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLU B4244 " --> pdb=" O ASP B4240 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N ALA B4249 " --> pdb=" O MET B4245 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N GLN B4250 " --> pdb=" O GLN B4246 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ILE B4251 " --> pdb=" O ILE B4247 " (cutoff:3.500A) removed outlier: 4.302A pdb=" N SER B4252 " --> pdb=" O ALA B4248 " (cutoff:3.500A) removed outlier: 6.395A pdb=" N GLU B4253 " --> pdb=" O ALA B4249 " (cutoff:3.500A) Processing helix chain 'B' and resid 4541 through 4559 removed outlier: 5.583A pdb=" N GLU B4545 " --> pdb=" O TRP B4541 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N VAL B4546 " --> pdb=" O GLY B4542 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VAL B4549 " --> pdb=" O GLU B4545 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ASN B4558 " --> pdb=" O TYR B4554 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N PHE B4559 " --> pdb=" O LEU B4555 " (cutoff:3.500A) Processing helix chain 'B' and resid 4560 through 4580 removed outlier: 3.781A pdb=" N ALA B4572 " --> pdb=" O PHE B4568 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LEU B4577 " --> pdb=" O ILE B4573 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU B4578 " --> pdb=" O ASN B4574 " (cutoff:3.500A) removed outlier: 4.930A pdb=" N PHE B4579 " --> pdb=" O PHE B4575 " (cutoff:3.500A) removed outlier: 5.083A pdb=" N TYR B4580 " --> pdb=" O ILE B4576 " (cutoff:3.500A) Processing helix chain 'B' and resid 4640 through 4683 removed outlier: 4.746A pdb=" N TRP B4644 " --> pdb=" O GLU B4640 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N LEU B4648 " --> pdb=" O TRP B4644 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N LEU B4649 " --> pdb=" O CYS B4645 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ILE B4659 " --> pdb=" O PHE B4655 " (cutoff:3.500A) removed outlier: 4.818A pdb=" N VAL B4666 " --> pdb=" O ASN B4662 " (cutoff:3.500A) Proline residue: B4667 - end of helix removed outlier: 5.175A pdb=" N ILE B4670 " --> pdb=" O VAL B4666 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ARG B4673 " --> pdb=" O VAL B4669 " (cutoff:3.500A) Processing helix chain 'B' and resid 4696 through 4707 removed outlier: 3.594A pdb=" N GLN B4700 " --> pdb=" O ASP B4696 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASP B4702 " --> pdb=" O LYS B4698 " (cutoff:3.500A) removed outlier: 4.527A pdb=" N ARG B4703 " --> pdb=" O GLY B4699 " (cutoff:3.500A) removed outlier: 5.102A pdb=" N LEU B4704 " --> pdb=" O GLN B4700 " (cutoff:3.500A) removed outlier: 4.695A pdb=" N VAL B4705 " --> pdb=" O TRP B4701 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N LEU B4706 " --> pdb=" O ASP B4702 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N ASN B4707 " --> pdb=" O ARG B4703 " (cutoff:3.500A) Processing helix chain 'B' and resid 4719 through 4728 removed outlier: 3.649A pdb=" N LYS B4723 " --> pdb=" O PHE B4719 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LEU B4725 " --> pdb=" O LYS B4721 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ASP B4726 " --> pdb=" O ARG B4722 " (cutoff:3.500A) Processing helix chain 'B' and resid 4733 through 4742 removed outlier: 4.986A pdb=" N GLY B4742 " --> pdb=" O ALA B4738 " (cutoff:3.500A) Processing helix chain 'B' and resid 4746 through 4754 removed outlier: 5.765A pdb=" N THR B4751 " --> pdb=" O SER B4747 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ALA B4752 " --> pdb=" O LEU B4748 " (cutoff:3.500A) removed outlier: 4.654A pdb=" N ASN B4754 " --> pdb=" O ILE B4750 " (cutoff:3.500A) Processing helix chain 'B' and resid 4772 through 4787 removed outlier: 5.521A pdb=" N ASN B4787 " --> pdb=" O ILE B4783 " (cutoff:3.500A) Processing helix chain 'B' and resid 4788 through 4803 removed outlier: 3.501A pdb=" N LEU B4792 " --> pdb=" O SER B4788 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N MET B4796 " --> pdb=" O LEU B4792 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N MET B4798 " --> pdb=" O TRP B4794 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N SER B4799 " --> pdb=" O TYR B4795 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N LEU B4800 " --> pdb=" O MET B4796 " (cutoff:3.500A) Processing helix chain 'B' and resid 4807 through 4820 removed outlier: 4.505A pdb=" N ALA B4811 " --> pdb=" O PHE B4807 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N HIS B4812 " --> pdb=" O PHE B4808 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU B4813 " --> pdb=" O PHE B4809 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N LEU B4814 " --> pdb=" O ALA B4810 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N ASP B4815 " --> pdb=" O ALA B4811 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N ILE B4816 " --> pdb=" O HIS B4812 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N MET B4818 " --> pdb=" O LEU B4814 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N GLY B4819 " --> pdb=" O ASP B4815 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N VAL B4820 " --> pdb=" O ILE B4816 " (cutoff:3.500A) Processing helix chain 'B' and resid 4821 through 4832 removed outlier: 3.801A pdb=" N VAL B4830 " --> pdb=" O ILE B4826 " (cutoff:3.500A) Processing helix chain 'B' and resid 4833 through 4858 removed outlier: 4.102A pdb=" N MET B4839 " --> pdb=" O LYS B4835 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLY B4842 " --> pdb=" O VAL B4838 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ALA B4855 " --> pdb=" O TYR B4851 " (cutoff:3.500A) Processing helix chain 'B' and resid 4878 through 4889 removed outlier: 3.896A pdb=" N CYS B4882 " --> pdb=" O ASP B4878 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N MET B4887 " --> pdb=" O TYR B4883 " (cutoff:3.500A) Processing helix chain 'B' and resid 4897 through 4902 removed outlier: 4.517A pdb=" N ILE B4901 " --> pdb=" O ILE B4897 " (cutoff:3.500A) removed outlier: 7.074A 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: 3.615A pdb=" N VAL B4914 " --> pdb=" O GLU B4910 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N VAL B4915 " --> pdb=" O LEU B4911 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N VAL B4924 " --> pdb=" O PHE B4920 " (cutoff:3.500A) Processing helix chain 'B' and resid 4928 through 4956 removed outlier: 4.156A pdb=" N ILE B4936 " --> pdb=" O ILE B4932 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N ILE B4937 " --> pdb=" O GLN B4933 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N PHE B4940 " --> pdb=" O ILE B4936 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N ARG B4944 " --> pdb=" O PHE B4940 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N ASP B4945 " --> pdb=" O GLY B4941 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLN B4947 " --> pdb=" O LEU B4943 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N VAL B4950 " --> pdb=" O GLN B4946 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N LYS B4951 " --> pdb=" O GLN B4947 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N MET B4954 " --> pdb=" O VAL B4950 " (cutoff:3.500A) Processing helix chain 'B' and resid 4964 through 4970 removed outlier: 4.143A pdb=" N PHE B4968 " --> pdb=" O GLY B4964 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N THR B4970 " --> pdb=" O ASP B4966 " (cutoff:3.500A) Processing helix chain 'B' and resid 4973 through 4981 Processing helix chain 'B' and resid 4984 through 4999 removed outlier: 6.873A pdb=" N TYR B4988 " --> pdb=" O ASN B4984 " (cutoff:3.500A) removed outlier: 4.879A pdb=" N MET B4989 " --> pdb=" O LEU B4985 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N MET B4993 " --> pdb=" O MET B4989 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N LEU B4995 " --> pdb=" O PHE B4991 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N ASN B4997 " --> pdb=" O MET B4993 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N LYS B4998 " --> pdb=" O TYR B4994 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N ASP B4999 " --> pdb=" O LEU B4995 " (cutoff:3.500A) Processing helix chain 'B' and resid 5004 through 5017 removed outlier: 3.842A pdb=" N TYR B5009 " --> pdb=" O GLY B5005 " (cutoff:3.500A) Processing helix chain 'B' and resid 5027 through 5033 removed outlier: 5.507A pdb=" N GLN B5031 " --> pdb=" O CYS B5027 " (cutoff:3.500A) Processing helix chain 'E' and resid 61 through 66 removed outlier: 4.007A pdb=" N CYS E 65 " --> pdb=" O ASP E 61 " (cutoff:3.500A) removed outlier: 4.567A 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: 3.613A pdb=" N ALA E 83 " --> pdb=" O GLN E 79 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N ASN E 84 " --> pdb=" O GLU E 80 " (cutoff:3.500A) Processing helix chain 'E' and resid 249 through 256 removed outlier: 4.122A pdb=" N CYS E 253 " --> pdb=" O GLY E 249 " (cutoff:3.500A) removed outlier: 6.317A pdb=" N THR E 254 " --> pdb=" O GLY E 250 " (cutoff:3.500A) removed outlier: 4.814A pdb=" N HIS E 255 " --> pdb=" O ALA E 251 " (cutoff:3.500A) removed outlier: 5.363A 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: 6.139A pdb=" N THR E 312 " --> pdb=" O HIS E 308 " (cutoff:3.500A) removed outlier: 4.474A 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: 3.676A pdb=" N LEU E 369 " --> pdb=" O LYS E 365 " (cutoff:3.500A) Processing helix chain 'E' and resid 395 through 422 removed outlier: 3.872A pdb=" N GLN E 399 " --> pdb=" O GLN E 395 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ARG E 402 " --> pdb=" O SER E 398 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N ILE E 404 " --> pdb=" O ALA E 400 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N HIS E 405 " --> pdb=" O ALA E 401 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N GLN E 413 " --> pdb=" O GLY E 409 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N LYS E 416 " --> pdb=" O ASN E 412 " (cutoff:3.500A) removed outlier: 4.762A pdb=" N GLY E 417 " --> pdb=" O GLN E 413 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N ASP E 419 " --> pdb=" O ILE E 415 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N SER E 420 " --> pdb=" O LYS E 416 " (cutoff:3.500A) removed outlier: 4.704A pdb=" N PHE E 421 " --> pdb=" O GLY E 417 " (cutoff:3.500A) Processing helix chain 'E' and resid 437 through 453 removed outlier: 4.837A pdb=" N VAL E 441 " --> pdb=" O PRO E 437 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N LEU E 448 " --> pdb=" O SER E 444 " (cutoff:3.500A) Processing helix chain 'E' and resid 460 through 482 removed outlier: 3.564A pdb=" N SER E 466 " --> pdb=" O GLU E 462 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ARG E 469 " --> pdb=" O GLN E 465 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N ARG E 474 " --> pdb=" O SER E 470 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N PHE E 478 " --> pdb=" O ARG E 474 " (cutoff:3.500A) removed outlier: 4.244A pdb=" N GLN E 479 " --> pdb=" O GLN E 475 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N GLU E 480 " --> pdb=" O SER E 476 " (cutoff:3.500A) removed outlier: 4.822A pdb=" N GLU E 481 " --> pdb=" O LEU E 477 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N GLY E 482 " --> pdb=" O PHE E 478 " (cutoff:3.500A) Processing helix chain 'E' and resid 483 through 495 removed outlier: 4.321A pdb=" N VAL E 487 " --> pdb=" O MET E 483 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N CYS E 490 " --> pdb=" O LEU E 486 " (cutoff:3.500A) Processing helix chain 'E' and resid 499 through 506 removed outlier: 6.120A pdb=" N PHE E 503 " --> pdb=" O THR E 499 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N ALA E 504 " --> pdb=" O ALA E 500 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N GLU E 505 " --> pdb=" O ALA E 501 " (cutoff:3.500A) removed outlier: 5.001A 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: 3.829A pdb=" N ALA E 512 " --> pdb=" O GLY E 508 " (cutoff:3.500A) removed outlier: 6.438A pdb=" N GLU E 513 " --> pdb=" O GLU E 509 " (cutoff:3.500A) removed outlier: 4.605A pdb=" N SER E 514 " --> pdb=" O GLU E 510 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N TRP E 515 " --> pdb=" O ALA E 511 " (cutoff:3.500A) removed outlier: 4.736A pdb=" N LYS E 516 " --> pdb=" O ALA E 512 " (cutoff:3.500A) removed outlier: 5.447A pdb=" N GLU E 517 " --> pdb=" O GLU E 513 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ASN E 520 " --> pdb=" O LYS E 516 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N LEU E 529 " --> pdb=" O LEU E 525 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ILE E 530 " --> pdb=" O LEU E 526 " (cutoff:3.500A) Processing helix chain 'E' and resid 533 through 544 removed outlier: 4.155A pdb=" N CYS E 537 " --> pdb=" O ASN E 533 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N LEU E 539 " --> pdb=" O ALA E 535 " (cutoff:3.500A) removed outlier: 4.526A pdb=" N PHE E 540 " --> pdb=" O ASN E 536 " (cutoff:3.500A) removed outlier: 4.666A pdb=" N SER E 541 " --> pdb=" O CYS E 537 " (cutoff:3.500A) removed outlier: 5.239A pdb=" N THR E 542 " --> pdb=" O ALA E 538 " (cutoff:3.500A) removed outlier: 5.113A pdb=" N ASN E 543 " --> pdb=" O LEU E 539 " (cutoff:3.500A) Processing helix chain 'E' and resid 545 through 551 removed outlier: 3.761A pdb=" N SER E 549 " --> pdb=" O ASP E 545 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N LYS E 550 " --> pdb=" O TRP E 546 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N LEU E 551 " --> pdb=" O VAL E 547 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 545 through 551' Processing helix chain 'E' and resid 558 through 571 removed outlier: 4.792A pdb=" N GLU E 562 " --> pdb=" O SER E 558 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LEU E 564 " --> pdb=" O ILE E 560 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N VAL E 567 " --> pdb=" O VAL E 563 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N ILE E 569 " --> pdb=" O TYR E 565 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N GLU E 570 " --> pdb=" O CYS E 566 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N SER E 571 " --> pdb=" O VAL E 567 " (cutoff:3.500A) Processing helix chain 'E' and resid 572 through 578 removed outlier: 3.778A pdb=" N ILE E 577 " --> pdb=" O GLU E 573 " (cutoff:3.500A) removed outlier: 4.477A pdb=" N ILE E 578 " --> pdb=" O VAL E 574 " (cutoff:3.500A) Processing helix chain 'E' and resid 579 through 594 removed outlier: 6.811A pdb=" N ILE E 583 " --> pdb=" O GLN E 579 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N SER E 585 " --> pdb=" O ASN E 581 " (cutoff:3.500A) Processing helix chain 'E' and resid 596 through 609 removed outlier: 4.237A pdb=" N LEU E 600 " --> pdb=" O ASN E 596 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N LEU E 603 " --> pdb=" O VAL E 599 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N CYS E 607 " --> pdb=" O LEU E 603 " (cutoff:3.500A) removed outlier: 4.516A pdb=" N VAL E 608 " --> pdb=" O CYS E 604 " (cutoff:3.500A) removed outlier: 5.042A pdb=" N CYS E 609 " --> pdb=" O SER E 605 " (cutoff:3.500A) Processing helix chain 'E' and resid 614 through 625 removed outlier: 4.077A pdb=" N GLN E 618 " --> pdb=" O VAL E 614 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ASP E 619 " --> pdb=" O ARG E 615 " (cutoff:3.500A) Processing helix chain 'E' and resid 865 through 890 removed outlier: 3.610A pdb=" N ILE E 870 " --> pdb=" O HIS E 866 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N GLU E 872 " --> pdb=" O GLU E 868 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N LYS E 873 " --> pdb=" O ARG E 869 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N HIS E 879 " --> pdb=" O ALA E 875 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N ARG E 886 " --> pdb=" O TRP E 882 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N ILE E 887 " --> pdb=" O ALA E 883 " (cutoff:3.500A) Processing helix chain 'E' and resid 914 through 936 removed outlier: 3.609A pdb=" N ASN E 919 " --> pdb=" O GLU E 915 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N GLU E 927 " --> pdb=" O GLN E 923 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N ALA E 934 " --> pdb=" O LYS E 930 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N LEU E 935 " --> pdb=" O THR E 931 " (cutoff:3.500A) removed outlier: 5.023A pdb=" N GLY E 936 " --> pdb=" O LEU E 932 " (cutoff:3.500A) Processing helix chain 'E' and resid 944 through 950 removed outlier: 5.042A pdb=" N ASP E 948 " --> pdb=" O GLU E 944 " (cutoff:3.500A) Processing helix chain 'E' and resid 956 through 961 removed outlier: 3.801A pdb=" N MET E 960 " --> pdb=" O PRO E 956 " (cutoff:3.500A) removed outlier: 5.428A pdb=" N MET E 961 " --> pdb=" O LYS E 957 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 956 through 961' Processing helix chain 'E' and resid 979 through 1001 removed outlier: 4.875A pdb=" N THR E 983 " --> pdb=" O PRO E 979 " (cutoff:3.500A) removed outlier: 4.388A pdb=" N ASP E 986 " --> pdb=" O THR E 982 " (cutoff:3.500A) Processing helix chain 'E' and resid 1028 through 1050 removed outlier: 3.903A pdb=" N LYS E1032 " --> pdb=" O ASP E1028 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N LEU E1039 " --> pdb=" O ASN E1035 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N GLN E1041 " --> pdb=" O ASP E1037 " (cutoff:3.500A) removed outlier: 4.727A pdb=" N ALA E1042 " --> pdb=" O SER E1038 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N VAL E1043 " --> pdb=" O LEU E1039 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N ARG E1044 " --> pdb=" O CYS E1040 " (cutoff:3.500A) removed outlier: 4.429A pdb=" N THR E1045 " --> pdb=" O GLN E1041 " (cutoff:3.500A) Processing helix chain 'E' and resid 1574 through 1580 removed outlier: 4.156A pdb=" N ALA E1578 " --> pdb=" O PRO E1574 " (cutoff:3.500A) removed outlier: 4.248A pdb=" N MET E1579 " --> pdb=" O LEU E1575 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N PHE E1580 " --> pdb=" O SER E1576 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 1574 through 1580' Processing helix chain 'E' and resid 1651 through 1657 removed outlier: 4.879A pdb=" N GLU E1655 " --> pdb=" O LEU E1651 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N LEU E1657 " --> pdb=" O LEU E1653 " (cutoff:3.500A) Processing helix chain 'E' and resid 1658 through 1675 removed outlier: 3.946A pdb=" N TYR E1670 " --> pdb=" O THR E1666 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N ARG E1671 " --> pdb=" O LEU E1667 " (cutoff:3.500A) Processing helix chain 'E' and resid 1678 through 1690 removed outlier: 4.073A pdb=" N ALA E1684 " --> pdb=" O ARG E1680 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N CYS E1686 " --> pdb=" O ALA E1682 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N SER E1687 " --> pdb=" O HIS E1683 " (cutoff:3.500A) removed outlier: 5.086A pdb=" N HIS E1688 " --> pdb=" O ALA E1684 " (cutoff:3.500A) Processing helix chain 'E' and resid 1691 through 1701 removed outlier: 4.035A pdb=" N LEU E1695 " --> pdb=" O GLN E1691 " (cutoff:3.500A) removed outlier: 4.510A pdb=" N LEU E1698 " --> pdb=" O LEU E1694 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLU E1699 " --> pdb=" O LEU E1695 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N ASP E1700 " --> pdb=" O HIS E1696 " (cutoff:3.500A) removed outlier: 5.775A pdb=" N ALA E1701 " --> pdb=" O ALA E1697 " (cutoff:3.500A) Processing helix chain 'E' and resid 1707 through 1724 removed outlier: 4.131A pdb=" N TYR E1711 " --> pdb=" O LEU E1707 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N TYR E1712 " --> pdb=" O ARG E1708 " (cutoff:3.500A) removed outlier: 4.939A pdb=" N ASP E1713 " --> pdb=" O ALA E1709 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N LEU E1714 " --> pdb=" O GLY E1710 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N ILE E1716 " --> pdb=" O TYR E1712 " (cutoff:3.500A) removed outlier: 5.011A pdb=" N GLU E1721 " --> pdb=" O SER E1717 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N SER E1722 " --> pdb=" O ILE E1718 " (cutoff:3.500A) removed outlier: 5.239A pdb=" N ALA E1723 " --> pdb=" O HIS E1719 " (cutoff:3.500A) Processing helix chain 'E' and resid 1725 through 1732 removed outlier: 3.743A pdb=" N MET E1730 " --> pdb=" O SER E1726 " (cutoff:3.500A) removed outlier: 4.577A pdb=" N SER E1732 " --> pdb=" O ARG E1728 " (cutoff:3.500A) Processing helix chain 'E' and resid 1739 through 1745 removed outlier: 4.382A pdb=" N ILE E1745 " --> pdb=" O GLU E1741 " (cutoff:3.500A) Processing helix chain 'E' and resid 1754 through 1759 removed outlier: 3.791A pdb=" N ARG E1759 " --> pdb=" O GLY E1755 " (cutoff:3.500A) Processing helix chain 'E' and resid 1803 through 1825 removed outlier: 3.653A pdb=" N LEU E1807 " --> pdb=" O PRO E1803 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N MET E1814 " --> pdb=" O LYS E1810 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N LEU E1815 " --> pdb=" O ALA E1811 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLY E1816 " --> pdb=" O LEU E1812 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N GLN E1824 " --> pdb=" O ARG E1820 " (cutoff:3.500A) removed outlier: 4.730A pdb=" N HIS E1825 " --> pdb=" O ASP E1821 " (cutoff:3.500A) Processing helix chain 'E' and resid 1833 through 1852 removed outlier: 3.560A pdb=" N VAL E1839 " --> pdb=" O GLU E1835 " (cutoff:3.500A) Proline residue: E1840 - end of helix removed outlier: 4.740A pdb=" N LYS E1843 " --> pdb=" O VAL E1839 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLY E1852 " --> pdb=" O LEU E1848 " (cutoff:3.500A) Processing helix chain 'E' and resid 1855 through 1867 removed outlier: 3.703A pdb=" N LYS E1864 " --> pdb=" O LYS E1860 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N MET E1865 " --> pdb=" O GLN E1861 " (cutoff:3.500A) removed outlier: 4.670A pdb=" N ILE E1866 " --> pdb=" O ILE E1862 " (cutoff:3.500A) Processing helix chain 'E' and resid 1933 through 1982 removed outlier: 4.027A pdb=" N LEU E1937 " --> pdb=" O GLU E1933 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N GLN E1938 " --> pdb=" O SER E1934 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N TYR E1945 " --> pdb=" O ASN E1941 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N PHE E1946 " --> pdb=" O LEU E1942 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N GLU E1963 " --> pdb=" O ALA E1959 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ARG E1964 " --> pdb=" O ALA E1960 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N VAL E1966 " --> pdb=" O ALA E1962 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ALA E1971 " --> pdb=" O ASP E1967 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N ASN E1972 " --> pdb=" O LYS E1968 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N LEU E1980 " --> pdb=" O ARG E1976 " (cutoff:3.500A) Processing helix chain 'E' and resid 1987 through 2000 removed outlier: 3.622A pdb=" N THR E1991 " --> pdb=" O SER E1987 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ALA E1992 " --> pdb=" O ALA E1988 " (cutoff:3.500A) removed outlier: 4.702A pdb=" N THR E1995 " --> pdb=" O THR E1991 " (cutoff:3.500A) removed outlier: 4.309A pdb=" N ARG E1996 " --> pdb=" O ALA E1992 " (cutoff:3.500A) removed outlier: 4.950A pdb=" N GLU E1997 " --> pdb=" O ARG E1993 " (cutoff:3.500A) removed outlier: 4.320A pdb=" N PHE E1998 " --> pdb=" O ARG E1994 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N SER E2000 " --> pdb=" O ARG E1996 " (cutoff:3.500A) Processing helix chain 'E' and resid 2001 through 2015 removed outlier: 3.640A pdb=" N ASN E2007 " --> pdb=" O GLN E2003 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N HIS E2011 " --> pdb=" O ASN E2007 " (cutoff:3.500A) removed outlier: 4.654A pdb=" N PHE E2012 " --> pdb=" O MET E2008 " (cutoff:3.500A) removed outlier: 4.312A pdb=" N LYS E2013 " --> pdb=" O LEU E2009 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASP E2014 " --> pdb=" O LEU E2010 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N GLU E2015 " --> pdb=" O HIS E2011 " (cutoff:3.500A) Processing helix chain 'E' and resid 2024 through 2043 removed outlier: 4.012A pdb=" N ARG E2028 " --> pdb=" O PRO E2024 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N GLN E2029 " --> pdb=" O GLU E2025 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N ASP E2030 " --> pdb=" O ASP E2026 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N LEU E2031 " --> pdb=" O ILE E2027 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N GLN E2032 " --> pdb=" O ARG E2028 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N LEU E2039 " --> pdb=" O HIS E2035 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N GLY E2043 " --> pdb=" O LEU E2039 " (cutoff:3.500A) Processing helix chain 'E' and resid 2093 through 2109 removed outlier: 3.514A pdb=" N HIS E2100 " --> pdb=" O GLU E2096 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N VAL E2103 " --> pdb=" O SER E2099 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ALA E2106 " --> pdb=" O VAL E2102 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N ASP E2109 " --> pdb=" O TRP E2105 " (cutoff:3.500A) Processing helix chain 'E' and resid 2113 through 2130 removed outlier: 3.966A pdb=" N VAL E2117 " --> pdb=" O SER E2113 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA E2119 " --> pdb=" O GLU E2115 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N LEU E2123 " --> pdb=" O ALA E2119 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ARG E2126 " --> pdb=" O SER E2122 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N GLN E2127 " --> pdb=" O LEU E2123 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N TYR E2128 " --> pdb=" O LEU E2124 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N GLY E2130 " --> pdb=" O ARG E2126 " (cutoff:3.500A) Processing helix chain 'E' and resid 2131 through 2142 removed outlier: 3.990A pdb=" N ALA E2137 " --> pdb=" O GLU E2133 " (cutoff:3.500A) Proline residue: E2139 - end of helix removed outlier: 5.604A pdb=" N TYR E2142 " --> pdb=" O LEU E2138 " (cutoff:3.500A) Processing helix chain 'E' and resid 2148 through 2169 removed outlier: 3.552A pdb=" N THR E2152 " --> pdb=" O SER E2148 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLY E2160 " --> pdb=" O LEU E2156 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N GLN E2161 " --> pdb=" O GLU E2157 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ILE E2162 " --> pdb=" O CYS E2158 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N LEU E2165 " --> pdb=" O GLN E2161 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILE E2167 " --> pdb=" O ARG E2163 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N VAL E2168 " --> pdb=" O SER E2164 " (cutoff:3.500A) removed outlier: 5.808A pdb=" N GLN E2169 " --> pdb=" O LEU E2165 " (cutoff:3.500A) Processing helix chain 'E' and resid 2171 through 2189 removed outlier: 3.701A pdb=" N ASN E2176 " --> pdb=" O PRO E2172 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N LEU E2177 " --> pdb=" O GLN E2173 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ASN E2187 " --> pdb=" O GLY E2183 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ASN E2188 " --> pdb=" O ASN E2184 " (cutoff:3.500A) removed outlier: 5.617A 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: 3.866A pdb=" N ALA E2200 " --> pdb=" O ASN E2196 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N LEU E2201 " --> pdb=" O LEU E2197 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N GLY E2202 " --> pdb=" O MET E2198 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 2196 through 2202' Processing helix chain 'E' and resid 2203 through 2217 removed outlier: 3.914A pdb=" N ASN E2213 " --> pdb=" O GLU E2209 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N VAL E2214 " --> pdb=" O VAL E2210 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N LEU E2215 " --> pdb=" O MET E2211 " (cutoff:3.500A) removed outlier: 5.043A pdb=" N GLY E2217 " --> pdb=" O ASN E2213 " (cutoff:3.500A) Processing helix chain 'E' and resid 2225 through 2243 removed outlier: 3.717A pdb=" N VAL E2229 " --> pdb=" O PHE E2225 " (cutoff:3.500A) removed outlier: 6.189A pdb=" N THR E2230 " --> pdb=" O PRO E2226 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N SER E2231 " --> pdb=" O LYS E2227 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N CYS E2233 " --> pdb=" O VAL E2229 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N TYR E2238 " --> pdb=" O ARG E2234 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N PHE E2239 " --> pdb=" O PHE E2235 " (cutoff:3.500A) removed outlier: 5.254A pdb=" N SER E2243 " --> pdb=" O PHE E2239 " (cutoff:3.500A) Processing helix chain 'E' and resid 2244 through 2255 removed outlier: 5.041A pdb=" N ARG E2248 " --> pdb=" O ARG E2244 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N HIS E2253 " --> pdb=" O SER E2249 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N LEU E2254 " --> pdb=" O MET E2250 " (cutoff:3.500A) removed outlier: 5.324A pdb=" N SER E2255 " --> pdb=" O PHE E2251 " (cutoff:3.500A) Processing helix chain 'E' and resid 2256 through 2265 removed outlier: 3.779A pdb=" N ASN E2260 " --> pdb=" O TYR E2256 " (cutoff:3.500A) removed outlier: 5.141A pdb=" N ILE E2263 " --> pdb=" O GLU E2259 " (cutoff:3.500A) removed outlier: 4.364A pdb=" N GLY E2264 " --> pdb=" O ASN E2260 " (cutoff:3.500A) removed outlier: 5.052A pdb=" N LEU E2265 " --> pdb=" O SER E2261 " (cutoff:3.500A) Processing helix chain 'E' and resid 2271 through 2282 removed outlier: 3.629A pdb=" N ALA E2276 " --> pdb=" O PRO E2272 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N VAL E2280 " --> pdb=" O ALA E2276 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N ILE E2281 " --> pdb=" O ALA E2277 " (cutoff:3.500A) removed outlier: 4.937A pdb=" N ASP E2282 " --> pdb=" O ALA E2278 " (cutoff:3.500A) Processing helix chain 'E' and resid 2283 through 2290 removed outlier: 6.018A pdb=" N ALA E2287 " --> pdb=" O ASN E2283 " (cutoff:3.500A) removed outlier: 4.208A pdb=" N LEU E2288 " --> pdb=" O ASN E2284 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N ALA E2289 " --> pdb=" O GLU E2285 " (cutoff:3.500A) Processing helix chain 'E' and resid 2291 through 2308 removed outlier: 6.389A pdb=" N LEU E2295 " --> pdb=" O GLN E2291 " (cutoff:3.500A) removed outlier: 4.891A pdb=" N GLU E2296 " --> pdb=" O GLU E2292 " (cutoff:3.500A) removed outlier: 4.626A pdb=" N LYS E2297 " --> pdb=" O GLN E2293 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N VAL E2299 " --> pdb=" O LEU E2295 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N SER E2300 " --> pdb=" O GLU E2296 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N LEU E2307 " --> pdb=" O ALA E2303 " (cutoff:3.500A) Processing helix chain 'E' and resid 2310 through 2317 removed outlier: 3.808A pdb=" N ALA E2315 " --> pdb=" O PRO E2311 " (cutoff:3.500A) removed outlier: 4.410A pdb=" N LYS E2316 " --> pdb=" O MET E2312 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N GLY E2317 " --> pdb=" O LEU E2313 " (cutoff:3.500A) Processing helix chain 'E' and resid 2324 through 2340 removed outlier: 4.491A pdb=" N GLU E2329 " --> pdb=" O PRO E2325 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N LEU E2332 " --> pdb=" O GLY E2328 " (cutoff:3.500A) removed outlier: 4.848A pdb=" N ASP E2333 " --> pdb=" O GLU E2329 " (cutoff:3.500A) removed outlier: 5.241A pdb=" N PHE E2334 " --> pdb=" O ARG E2330 " (cutoff:3.500A) removed outlier: 6.090A pdb=" N LEU E2335 " --> pdb=" O TYR E2331 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ALA E2338 " --> pdb=" O PHE E2334 " (cutoff:3.500A) removed outlier: 4.555A pdb=" N VAL E2339 " --> pdb=" O LEU E2335 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N PHE E2340 " --> pdb=" O ARG E2336 " (cutoff:3.500A) Processing helix chain 'E' and resid 2346 through 2361 removed outlier: 3.659A pdb=" N ALA E2350 " --> pdb=" O VAL E2346 " (cutoff:3.500A) removed outlier: 5.106A pdb=" N VAL E2352 " --> pdb=" O GLU E2348 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N VAL E2353 " --> pdb=" O ASN E2349 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LEU E2356 " --> pdb=" O VAL E2352 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N ARG E2359 " --> pdb=" O ARG E2355 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N LYS E2360 " --> pdb=" O LEU E2356 " (cutoff:3.500A) Proline residue: E2361 - end of helix Processing helix chain 'E' and resid 2365 through 2370 removed outlier: 3.909A pdb=" N GLY E2370 " --> pdb=" O PRO E2366 " (cutoff:3.500A) Processing helix chain 'E' and resid 2375 through 2390 removed outlier: 4.086A 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: 4.635A pdb=" N ALA E2421 " --> pdb=" O HIS E2417 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N PHE E2425 " --> pdb=" O ALA E2421 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ILE E2430 " --> pdb=" O TYR E2426 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N ASP E2431 " --> pdb=" O ALA E2427 " (cutoff:3.500A) Processing helix chain 'E' and resid 2440 through 2447 removed outlier: 4.559A pdb=" N ALA E2445 " --> pdb=" O HIS E2441 " (cutoff:3.500A) removed outlier: 4.379A pdb=" N GLY E2446 " --> pdb=" O LEU E2442 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N LYS E2447 " --> pdb=" O ILE E2443 " (cutoff:3.500A) Processing helix chain 'E' and resid 2448 through 2462 removed outlier: 4.484A pdb=" N ARG E2452 " --> pdb=" O GLY E2448 " (cutoff:3.500A) removed outlier: 4.355A 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: 6.439A pdb=" N VAL E2467 " --> pdb=" O LEU E2463 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N GLY E2468 " --> pdb=" O ASP E2464 " (cutoff:3.500A) removed outlier: 3.520A 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: 4.701A pdb=" N VAL E2745 " --> pdb=" O GLU E2741 " (cutoff:3.500A) removed outlier: 5.569A 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: 3.547A pdb=" N ASP E2752 " --> pdb=" O PRO E2748 " (cutoff:3.500A) removed outlier: 4.296A pdb=" N SER E2753 " --> pdb=" O GLU E2749 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N PHE E2754 " --> pdb=" O LYS E2750 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N PHE E2768 " --> pdb=" O GLU E2764 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ASP E2769 " --> pdb=" O LYS E2765 " (cutoff:3.500A) Processing helix chain 'E' and resid 2798 through 2810 removed outlier: 3.567A pdb=" N LYS E2802 " --> pdb=" O SER E2798 " (cutoff:3.500A) removed outlier: 4.320A pdb=" N GLU E2803 " --> pdb=" O GLU E2799 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N TYR E2805 " --> pdb=" O ASP E2801 " (cutoff:3.500A) removed outlier: 3.910A 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: 3.534A pdb=" N ALA E2815 " --> pdb=" O GLU E2811 " (cutoff:3.500A) Processing helix chain 'E' and resid 2868 through 2898 removed outlier: 4.238A pdb=" N MET E2874 " --> pdb=" O GLU E2870 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N TRP E2886 " --> pdb=" O TYR E2882 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N LEU E2894 " --> pdb=" O LYS E2890 " (cutoff:3.500A) removed outlier: 4.251A 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: 3.519A pdb=" N LYS E2916 " --> pdb=" O THR E2912 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ASP E2919 " --> pdb=" O GLU E2915 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N ARG E2920 " --> pdb=" O LYS E2916 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N GLU E2921 " --> pdb=" O ALA E2917 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N LEU E2926 " --> pdb=" O LYS E2922 " (cutoff:3.500A) removed outlier: 4.754A pdb=" N ASN E2933 " --> pdb=" O PHE E2929 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N GLY E2934 " --> pdb=" O LEU E2930 " (cutoff:3.500A) Processing helix chain 'E' and resid 3645 through 3657 Processing helix chain 'E' and resid 3667 through 3683 removed outlier: 4.127A pdb=" N ASP E3671 " --> pdb=" O HIS E3667 " (cutoff:3.500A) removed outlier: 4.951A pdb=" N ARG E3672 " --> pdb=" O SER E3668 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N MET E3673 " --> pdb=" O PHE E3669 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ILE E3674 " --> pdb=" O GLU E3670 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ASP E3675 " --> pdb=" O ASP E3671 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N ASP E3676 " --> pdb=" O ARG E3672 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N LEU E3677 " --> pdb=" O MET E3673 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N SER E3678 " --> pdb=" O ILE E3674 " (cutoff:3.500A) removed outlier: 5.368A pdb=" N GLY E3681 " --> pdb=" O LEU E3677 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU E3682 " --> pdb=" O SER E3678 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N GLN E3683 " --> pdb=" O LYS E3679 " (cutoff:3.500A) Processing helix chain 'E' and resid 3696 through 3712 removed outlier: 3.725A pdb=" N LEU E3710 " --> pdb=" O SER E3706 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N THR E3711 " --> pdb=" O ARG E3707 " (cutoff:3.500A) removed outlier: 5.966A pdb=" N GLU E3712 " --> pdb=" O THR E3708 " (cutoff:3.500A) Processing helix chain 'E' and resid 3719 through 3741 removed outlier: 3.622A pdb=" N MET E3723 " --> pdb=" O ASP E3719 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ALA E3724 " --> pdb=" O TYR E3720 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N TYR E3725 " --> pdb=" O LEU E3721 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N SER E3732 " --> pdb=" O ILE E3728 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N CYS E3733 " --> pdb=" O MET E3729 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N HIS E3734 " --> pdb=" O ALA E3730 " (cutoff:3.500A) removed outlier: 4.683A pdb=" N GLU E3736 " --> pdb=" O SER E3732 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N GLU E3737 " --> pdb=" O CYS E3733 " (cutoff:3.500A) removed outlier: 5.970A pdb=" N GLY E3739 " --> pdb=" O LEU E3735 " (cutoff:3.500A) removed outlier: 4.489A pdb=" N GLU E3740 " --> pdb=" O GLU E3736 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ASN E3741 " --> pdb=" O GLU E3737 " (cutoff:3.500A) Processing helix chain 'E' and resid 3752 through 3771 removed outlier: 3.919A pdb=" N MET E3758 " --> pdb=" O GLU E3754 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N LYS E3760 " --> pdb=" O LYS E3756 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ARG E3762 " --> pdb=" O MET E3758 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N GLN E3766 " --> pdb=" O ARG E3762 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N SER E3768 " --> pdb=" O LEU E3764 " (cutoff:3.500A) removed outlier: 4.247A pdb=" N LEU E3770 " --> pdb=" O GLN E3766 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N HIS E3771 " --> pdb=" O GLN E3767 " (cutoff:3.500A) Processing helix chain 'E' and resid 3772 through 3787 removed outlier: 4.280A pdb=" N GLU E3777 " --> pdb=" O ARG E3773 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N MET E3778 " --> pdb=" O GLY E3774 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N VAL E3779 " --> pdb=" O ALA E3775 " (cutoff:3.500A) removed outlier: 4.687A pdb=" N LEU E3780 " --> pdb=" O ALA E3776 " (cutoff:3.500A) removed outlier: 4.405A pdb=" N GLN E3781 " --> pdb=" O GLU E3777 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N ILE E3783 " --> pdb=" O VAL E3779 " (cutoff:3.500A) removed outlier: 4.325A pdb=" N CYS E3786 " --> pdb=" O MET E3782 " (cutoff:3.500A) removed outlier: 4.952A pdb=" N LYS E3787 " --> pdb=" O ILE E3783 " (cutoff:3.500A) Processing helix chain 'E' and resid 3791 through 3806 removed outlier: 4.470A pdb=" N LYS E3799 " --> pdb=" O SER E3795 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N LEU E3800 " --> pdb=" O SER E3796 " (cutoff:3.500A) removed outlier: 3.994A 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: 6.727A pdb=" N GLN E3830 " --> pdb=" O VAL E3826 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N SER E3831 " --> pdb=" O GLY E3827 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N GLN E3837 " --> pdb=" O GLN E3833 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N CYS E3839 " --> pdb=" O LEU E3835 " (cutoff:3.500A) Processing helix chain 'E' and resid 3843 through 3857 removed outlier: 3.973A pdb=" N ARG E3849 " --> pdb=" O ASN E3845 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N GLN E3850 " --> pdb=" O ALA E3846 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ASN E3851 " --> pdb=" O PHE E3847 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N LYS E3852 " --> pdb=" O GLU E3848 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N LEU E3856 " --> pdb=" O LYS E3852 " (cutoff:3.500A) removed outlier: 4.447A pdb=" N GLY E3857 " --> pdb=" O ALA E3853 " (cutoff:3.500A) Processing helix chain 'E' and resid 3863 through 3869 removed outlier: 5.299A pdb=" N ASN E3867 " --> pdb=" O GLY E3863 " (cutoff:3.500A) removed outlier: 4.927A pdb=" N ARG E3868 " --> pdb=" O THR E3864 " (cutoff:3.500A) removed outlier: 5.579A pdb=" N GLN E3869 " --> pdb=" O VAL E3865 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 3863 through 3869' Processing helix chain 'E' and resid 3878 through 3893 removed outlier: 3.926A pdb=" N GLN E3882 " --> pdb=" O ASP E3878 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N ASP E3883 " --> pdb=" O GLU E3879 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N PHE E3885 " --> pdb=" O THR E3881 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N CYS E3892 " --> pdb=" O LEU E3888 " (cutoff:3.500A) Processing helix chain 'E' and resid 3896 through 3905 removed outlier: 5.873A pdb=" N GLN E3900 " --> pdb=" O ASN E3896 " (cutoff:3.500A) removed outlier: 4.734A pdb=" N ASN E3901 " --> pdb=" O ASN E3897 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ARG E3904 " --> pdb=" O GLN E3900 " (cutoff:3.500A) Processing helix chain 'E' and resid 3914 through 3939 removed outlier: 3.635A pdb=" N CYS E3918 " --> pdb=" O ASN E3914 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ARG E3925 " --> pdb=" O ASP E3921 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N SER E3929 " --> pdb=" O ARG E3925 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N TRP E3935 " --> pdb=" O SER E3931 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N TYR E3936 " --> pdb=" O ASP E3932 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N TYR E3937 " --> pdb=" O PHE E3933 " (cutoff:3.500A) removed outlier: 4.617A pdb=" N GLY E3939 " --> pdb=" O TRP E3935 " (cutoff:3.500A) Processing helix chain 'E' and resid 3944 through 3970 removed outlier: 3.798A pdb=" N LYS E3953 " --> pdb=" O ARG E3949 " (cutoff:3.500A) removed outlier: 4.926A pdb=" N ALA E3954 " --> pdb=" O ASN E3950 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N SER E3956 " --> pdb=" O SER E3952 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N TYR E3968 " --> pdb=" O SER E3964 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N ILE E3969 " --> pdb=" O LEU E3965 " (cutoff:3.500A) Processing helix chain 'E' and resid 3973 through 3984 removed outlier: 3.600A pdb=" N HIS E3982 " --> pdb=" O GLN E3978 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N SER E3983 " --> pdb=" O SER E3979 " (cutoff:3.500A) removed outlier: 4.942A pdb=" N ARG E3984 " --> pdb=" O LEU E3980 " (cutoff:3.500A) Processing helix chain 'E' and resid 3985 through 4004 removed outlier: 3.648A pdb=" N VAL E3990 " --> pdb=" O TRP E3986 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N GLY E3991 " --> pdb=" O ASP E3987 " (cutoff:3.500A) removed outlier: 4.458A pdb=" N PHE E3992 " --> pdb=" O ALA E3988 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N LEU E3993 " --> pdb=" O VAL E3989 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N HIS E3998 " --> pdb=" O HIS E3994 " (cutoff:3.500A) removed outlier: 4.208A pdb=" N MET E4000 " --> pdb=" O PHE E3996 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N MET E4001 " --> pdb=" O ALA E3997 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N ALA E4004 " --> pdb=" O MET E4000 " (cutoff:3.500A) Processing helix chain 'E' and resid 4009 through 4032 removed outlier: 3.542A pdb=" N GLU E4015 " --> pdb=" O GLU E4011 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ASP E4018 " --> pdb=" O LYS E4014 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N LEU E4019 " --> pdb=" O GLU E4015 " (cutoff:3.500A) removed outlier: 4.361A pdb=" N LYS E4021 " --> pdb=" O LEU E4017 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N MET E4026 " --> pdb=" O ASP E4022 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N LEU E4027 " --> pdb=" O MET E4023 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N LEU E4031 " --> pdb=" O LEU E4027 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N GLU E4032 " --> pdb=" O LEU E4028 " (cutoff:3.500A) Processing helix chain 'E' and resid 4038 through 4052 removed outlier: 5.974A pdb=" N ARG E4042 " --> pdb=" O GLY E4038 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N GLN E4043 " --> pdb=" O MET E4039 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N ASP E4046 " --> pdb=" O ARG E4042 " (cutoff:3.500A) Processing helix chain 'E' and resid 4053 through 4072 removed outlier: 3.768A pdb=" N MET E4057 " --> pdb=" O SER E4053 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N PHE E4065 " --> pdb=" O PHE E4061 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N LYS E4069 " --> pdb=" O PHE E4065 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N ASP E4070 " --> pdb=" O LEU E4066 " (cutoff:3.500A) Processing helix chain 'E' and resid 4074 through 4081 removed outlier: 5.269A pdb=" N TYR E4080 " --> pdb=" O ALA E4076 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N VAL E4081 " --> pdb=" O PHE E4077 " (cutoff:3.500A) Processing helix chain 'E' and resid 4089 through 4101 removed outlier: 3.955A pdb=" N PHE E4093 " --> pdb=" O SER E4089 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N MET E4097 " --> pdb=" O PHE E4093 " (cutoff:3.500A) removed outlier: 4.304A pdb=" N ASP E4098 " --> pdb=" O GLN E4094 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N GLN E4100 " --> pdb=" O ALA E4096 " (cutoff:3.500A) removed outlier: 5.006A pdb=" N LYS E4101 " --> pdb=" O MET E4097 " (cutoff:3.500A) Processing helix chain 'E' and resid 4104 through 4116 removed outlier: 5.077A pdb=" N GLU E4116 " --> pdb=" O LEU E4112 " (cutoff:3.500A) Processing helix chain 'E' and resid 4124 through 4134 removed outlier: 4.079A pdb=" N ASN E4130 " --> pdb=" O GLU E4126 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N PHE E4132 " --> pdb=" O PHE E4128 " (cutoff:3.500A) removed outlier: 4.375A pdb=" N GLN E4133 " --> pdb=" O ALA E4129 " (cutoff:3.500A) removed outlier: 4.791A pdb=" N GLU E4134 " --> pdb=" O ASN E4130 " (cutoff:3.500A) Processing helix chain 'E' and resid 4136 through 4154 removed outlier: 3.717A pdb=" N LEU E4146 " --> pdb=" O ASN E4142 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N THR E4148 " --> pdb=" O ALA E4144 " (cutoff:3.500A) Processing helix chain 'E' and resid 4157 through 4168 removed outlier: 3.691A pdb=" N ARG E4161 " --> pdb=" O ASP E4157 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ASN E4162 " --> pdb=" O PRO E4158 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N PHE E4163 " --> pdb=" O ARG E4159 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N GLU E4165 " --> pdb=" O ARG E4161 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N GLU E4168 " --> pdb=" O LEU E4164 " (cutoff:3.500A) Processing helix chain 'E' and resid 4169 through 4179 Proline residue: E4176 - end of helix removed outlier: 5.913A pdb=" N GLY E4179 " --> pdb=" O ARG E4175 " (cutoff:3.500A) Processing helix chain 'E' and resid 4198 through 4207 removed outlier: 4.951A pdb=" N ARG E4202 " --> pdb=" O SER E4198 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N ALA E4203 " --> pdb=" O GLU E4199 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N TRP E4205 " --> pdb=" O ASN E4201 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLU E4206 " --> pdb=" O ARG E4202 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N MET E4207 " --> pdb=" O ALA E4203 " (cutoff:3.500A) Processing helix chain 'E' and resid 4208 through 4225 removed outlier: 3.791A pdb=" N SER E4213 " --> pdb=" O GLN E4209 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N PHE E4219 " --> pdb=" O ARG E4215 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ASP E4220 " --> pdb=" O GLN E4216 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N VAL E4222 " --> pdb=" O ILE E4218 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ASN E4223 " --> pdb=" O PHE E4219 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N GLY E4225 " --> pdb=" O VAL E4221 " (cutoff:3.500A) Processing helix chain 'E' and resid 4227 through 4253 removed outlier: 4.472A pdb=" N MET E4231 " --> pdb=" O GLU E4227 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N PHE E4243 " --> pdb=" O GLU E4239 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N GLU E4244 " --> pdb=" O ASP E4240 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N ALA E4249 " --> pdb=" O MET E4245 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N GLN E4250 " --> pdb=" O GLN E4246 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ILE E4251 " --> pdb=" O ILE E4247 " (cutoff:3.500A) removed outlier: 4.302A pdb=" N SER E4252 " --> pdb=" O ALA E4248 " (cutoff:3.500A) removed outlier: 6.394A pdb=" N GLU E4253 " --> pdb=" O ALA E4249 " (cutoff:3.500A) Processing helix chain 'E' and resid 4541 through 4559 removed outlier: 5.585A pdb=" N GLU E4545 " --> pdb=" O TRP E4541 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N VAL E4546 " --> pdb=" O GLY E4542 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VAL E4549 " --> pdb=" O GLU E4545 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ASN E4558 " --> pdb=" O TYR E4554 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N PHE E4559 " --> pdb=" O LEU E4555 " (cutoff:3.500A) Processing helix chain 'E' and resid 4560 through 4580 removed outlier: 3.781A pdb=" N ALA E4572 " --> pdb=" O PHE E4568 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N LEU E4577 " --> pdb=" O ILE E4573 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU E4578 " --> pdb=" O ASN E4574 " (cutoff:3.500A) removed outlier: 4.930A pdb=" N PHE E4579 " --> pdb=" O PHE E4575 " (cutoff:3.500A) removed outlier: 5.083A pdb=" N TYR E4580 " --> pdb=" O ILE E4576 " (cutoff:3.500A) Processing helix chain 'E' and resid 4640 through 4683 removed outlier: 4.746A pdb=" N TRP E4644 " --> pdb=" O GLU E4640 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N LEU E4648 " --> pdb=" O TRP E4644 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N LEU E4649 " --> pdb=" O CYS E4645 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ILE E4659 " --> pdb=" O PHE E4655 " (cutoff:3.500A) removed outlier: 4.818A pdb=" N VAL E4666 " --> pdb=" O ASN E4662 " (cutoff:3.500A) Proline residue: E4667 - end of helix removed outlier: 5.176A pdb=" N ILE E4670 " --> pdb=" O VAL E4666 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ARG E4673 " --> pdb=" O VAL E4669 " (cutoff:3.500A) Processing helix chain 'E' and resid 4696 through 4707 removed outlier: 3.593A pdb=" N GLN E4700 " --> pdb=" O ASP E4696 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASP E4702 " --> pdb=" O LYS E4698 " (cutoff:3.500A) removed outlier: 4.528A pdb=" N ARG E4703 " --> pdb=" O GLY E4699 " (cutoff:3.500A) removed outlier: 5.103A pdb=" N LEU E4704 " --> pdb=" O GLN E4700 " (cutoff:3.500A) removed outlier: 4.696A pdb=" N VAL E4705 " --> pdb=" O TRP E4701 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N LEU E4706 " --> pdb=" O ASP E4702 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N ASN E4707 " --> pdb=" O ARG E4703 " (cutoff:3.500A) Processing helix chain 'E' and resid 4719 through 4728 removed outlier: 3.649A pdb=" N LYS E4723 " --> pdb=" O PHE E4719 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LEU E4725 " --> pdb=" O LYS E4721 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASP E4726 " --> pdb=" O ARG E4722 " (cutoff:3.500A) Processing helix chain 'E' and resid 4733 through 4742 removed outlier: 4.986A pdb=" N GLY E4742 " --> pdb=" O ALA E4738 " (cutoff:3.500A) Processing helix chain 'E' and resid 4746 through 4754 removed outlier: 5.765A pdb=" N THR E4751 " --> pdb=" O SER E4747 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ALA E4752 " --> pdb=" O LEU E4748 " (cutoff:3.500A) removed outlier: 4.654A pdb=" N ASN E4754 " --> pdb=" O ILE E4750 " (cutoff:3.500A) Processing helix chain 'E' and resid 4772 through 4787 removed outlier: 5.521A pdb=" N ASN E4787 " --> pdb=" O ILE E4783 " (cutoff:3.500A) Processing helix chain 'E' and resid 4788 through 4803 removed outlier: 3.501A pdb=" N LEU E4792 " --> pdb=" O SER E4788 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N MET E4796 " --> pdb=" O LEU E4792 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N MET E4798 " --> pdb=" O TRP E4794 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N SER E4799 " --> pdb=" O TYR E4795 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N LEU E4800 " --> pdb=" O MET E4796 " (cutoff:3.500A) Processing helix chain 'E' and resid 4807 through 4820 removed outlier: 4.505A pdb=" N ALA E4811 " --> pdb=" O PHE E4807 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N HIS E4812 " --> pdb=" O PHE E4808 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU E4813 " --> pdb=" O PHE E4809 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N LEU E4814 " --> pdb=" O ALA E4810 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N ASP E4815 " --> pdb=" O ALA E4811 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ILE E4816 " --> pdb=" O HIS E4812 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N MET E4818 " --> pdb=" O LEU E4814 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N GLY E4819 " --> pdb=" O ASP E4815 " (cutoff:3.500A) removed outlier: 4.472A pdb=" N VAL E4820 " --> pdb=" O ILE E4816 " (cutoff:3.500A) Processing helix chain 'E' and resid 4821 through 4832 removed outlier: 3.801A pdb=" N VAL E4830 " --> pdb=" O ILE E4826 " (cutoff:3.500A) Processing helix chain 'E' and resid 4833 through 4858 removed outlier: 4.102A pdb=" N MET E4839 " --> pdb=" O LYS E4835 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLY E4842 " --> pdb=" O VAL E4838 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ALA E4855 " --> pdb=" O TYR E4851 " (cutoff:3.500A) Processing helix chain 'E' and resid 4878 through 4889 removed outlier: 3.895A pdb=" N CYS E4882 " --> pdb=" O ASP E4878 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N MET E4887 " --> pdb=" O TYR E4883 " (cutoff:3.500A) Processing helix chain 'E' and resid 4897 through 4902 removed outlier: 4.517A pdb=" N ILE E4901 " --> pdb=" O ILE E4897 " (cutoff:3.500A) removed outlier: 7.074A 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: 3.614A pdb=" N VAL E4914 " --> pdb=" O GLU E4910 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N VAL E4915 " --> pdb=" O LEU E4911 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N VAL E4924 " --> pdb=" O PHE E4920 " (cutoff:3.500A) Processing helix chain 'E' and resid 4928 through 4956 removed outlier: 4.155A pdb=" N ILE E4936 " --> pdb=" O ILE E4932 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N ILE E4937 " --> pdb=" O GLN E4933 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N PHE E4940 " --> pdb=" O ILE E4936 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N ARG E4944 " --> pdb=" O PHE E4940 " (cutoff:3.500A) removed outlier: 4.430A pdb=" N ASP E4945 " --> pdb=" O GLY E4941 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLN E4947 " --> pdb=" O LEU E4943 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N VAL E4950 " --> pdb=" O GLN E4946 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N LYS E4951 " --> pdb=" O GLN E4947 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N MET E4954 " --> pdb=" O VAL E4950 " (cutoff:3.500A) Processing helix chain 'E' and resid 4964 through 4970 removed outlier: 4.142A pdb=" N PHE E4968 " --> pdb=" O GLY E4964 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N THR E4970 " --> pdb=" O ASP E4966 " (cutoff:3.500A) Processing helix chain 'E' and resid 4973 through 4981 Processing helix chain 'E' and resid 4984 through 4999 removed outlier: 6.873A pdb=" N TYR E4988 " --> pdb=" O ASN E4984 " (cutoff:3.500A) removed outlier: 4.878A pdb=" N MET E4989 " --> pdb=" O LEU E4985 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N MET E4993 " --> pdb=" O MET E4989 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N LEU E4995 " --> pdb=" O PHE E4991 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ASN E4997 " --> pdb=" O MET E4993 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N LYS E4998 " --> pdb=" O TYR E4994 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N ASP E4999 " --> pdb=" O LEU E4995 " (cutoff:3.500A) Processing helix chain 'E' and resid 5004 through 5017 removed outlier: 3.842A pdb=" N TYR E5009 " --> pdb=" O GLY E5005 " (cutoff:3.500A) Processing helix chain 'E' and resid 5027 through 5033 removed outlier: 5.506A pdb=" N GLN E5031 " --> pdb=" O CYS E5027 " (cutoff:3.500A) Processing helix chain 'I' and resid 61 through 66 removed outlier: 4.007A pdb=" N CYS I 65 " --> pdb=" O ASP I 61 " (cutoff:3.500A) removed outlier: 4.567A 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: 3.614A pdb=" N ALA I 83 " --> pdb=" O GLN I 79 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N ASN I 84 " --> pdb=" O GLU I 80 " (cutoff:3.500A) Processing helix chain 'I' and resid 249 through 256 removed outlier: 4.122A pdb=" N CYS I 253 " --> pdb=" O GLY I 249 " (cutoff:3.500A) removed outlier: 6.318A pdb=" N THR I 254 " --> pdb=" O GLY I 250 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N HIS I 255 " --> pdb=" O ALA I 251 " (cutoff:3.500A) removed outlier: 5.363A 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: 6.138A pdb=" N THR I 312 " --> pdb=" O HIS I 308 " (cutoff:3.500A) removed outlier: 4.474A 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: 3.677A pdb=" N LEU I 369 " --> pdb=" O LYS I 365 " (cutoff:3.500A) Processing helix chain 'I' and resid 395 through 422 removed outlier: 3.873A pdb=" N GLN I 399 " --> pdb=" O GLN I 395 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ARG I 402 " --> pdb=" O SER I 398 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N ILE I 404 " --> pdb=" O ALA I 400 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N HIS I 405 " --> pdb=" O ALA I 401 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N GLN I 413 " --> pdb=" O GLY I 409 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N LYS I 416 " --> pdb=" O ASN I 412 " (cutoff:3.500A) removed outlier: 4.762A pdb=" N GLY I 417 " --> pdb=" O GLN I 413 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N ASP I 419 " --> pdb=" O ILE I 415 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N SER I 420 " --> pdb=" O LYS I 416 " (cutoff:3.500A) removed outlier: 4.704A pdb=" N PHE I 421 " --> pdb=" O GLY I 417 " (cutoff:3.500A) Processing helix chain 'I' and resid 437 through 453 removed outlier: 4.836A pdb=" N VAL I 441 " --> pdb=" O PRO I 437 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N LEU I 448 " --> pdb=" O SER I 444 " (cutoff:3.500A) Processing helix chain 'I' and resid 460 through 482 removed outlier: 3.565A pdb=" N SER I 466 " --> pdb=" O GLU I 462 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ARG I 469 " --> pdb=" O GLN I 465 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N ARG I 474 " --> pdb=" O SER I 470 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N PHE I 478 " --> pdb=" O ARG I 474 " (cutoff:3.500A) removed outlier: 4.244A pdb=" N GLN I 479 " --> pdb=" O GLN I 475 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N GLU I 480 " --> pdb=" O SER I 476 " (cutoff:3.500A) removed outlier: 4.821A pdb=" N GLU I 481 " --> pdb=" O LEU I 477 " (cutoff:3.500A) removed outlier: 4.833A pdb=" N GLY I 482 " --> pdb=" O PHE I 478 " (cutoff:3.500A) Processing helix chain 'I' and resid 483 through 495 removed outlier: 4.321A pdb=" N VAL I 487 " --> pdb=" O MET I 483 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N CYS I 490 " --> pdb=" O LEU I 486 " (cutoff:3.500A) Processing helix chain 'I' and resid 499 through 506 removed outlier: 6.120A pdb=" N PHE I 503 " --> pdb=" O THR I 499 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N ALA I 504 " --> pdb=" O ALA I 500 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N GLU I 505 " --> pdb=" O ALA I 501 " (cutoff:3.500A) removed outlier: 5.002A 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: 3.830A pdb=" N ALA I 512 " --> pdb=" O GLY I 508 " (cutoff:3.500A) removed outlier: 6.438A pdb=" N GLU I 513 " --> pdb=" O GLU I 509 " (cutoff:3.500A) removed outlier: 4.604A pdb=" N SER I 514 " --> pdb=" O GLU I 510 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N TRP I 515 " --> pdb=" O ALA I 511 " (cutoff:3.500A) removed outlier: 4.736A pdb=" N LYS I 516 " --> pdb=" O ALA I 512 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N GLU I 517 " --> pdb=" O GLU I 513 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ASN I 520 " --> pdb=" O LYS I 516 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N LEU I 529 " --> pdb=" O LEU I 525 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ILE I 530 " --> pdb=" O LEU I 526 " (cutoff:3.500A) Processing helix chain 'I' and resid 533 through 544 removed outlier: 4.155A pdb=" N CYS I 537 " --> pdb=" O ASN I 533 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N LEU I 539 " --> pdb=" O ALA I 535 " (cutoff:3.500A) removed outlier: 4.526A pdb=" N PHE I 540 " --> pdb=" O ASN I 536 " (cutoff:3.500A) removed outlier: 4.666A pdb=" N SER I 541 " --> pdb=" O CYS I 537 " (cutoff:3.500A) removed outlier: 5.239A pdb=" N THR I 542 " --> pdb=" O ALA I 538 " (cutoff:3.500A) removed outlier: 5.113A pdb=" N ASN I 543 " --> pdb=" O LEU I 539 " (cutoff:3.500A) Processing helix chain 'I' and resid 545 through 551 removed outlier: 3.760A pdb=" N SER I 549 " --> pdb=" O ASP I 545 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N LYS I 550 " --> pdb=" O TRP I 546 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N LEU I 551 " --> pdb=" O VAL I 547 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 545 through 551' Processing helix chain 'I' and resid 558 through 571 removed outlier: 4.792A pdb=" N GLU I 562 " --> pdb=" O SER I 558 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LEU I 564 " --> pdb=" O ILE I 560 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N VAL I 567 " --> pdb=" O VAL I 563 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N ILE I 569 " --> pdb=" O TYR I 565 " (cutoff:3.500A) removed outlier: 4.370A pdb=" N GLU I 570 " --> pdb=" O CYS I 566 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N SER I 571 " --> pdb=" O VAL I 567 " (cutoff:3.500A) Processing helix chain 'I' and resid 572 through 578 removed outlier: 3.778A pdb=" N ILE I 577 " --> pdb=" O GLU I 573 " (cutoff:3.500A) removed outlier: 4.476A pdb=" N ILE I 578 " --> pdb=" O VAL I 574 " (cutoff:3.500A) Processing helix chain 'I' and resid 579 through 594 removed outlier: 6.811A pdb=" N ILE I 583 " --> pdb=" O GLN I 579 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N SER I 585 " --> pdb=" O ASN I 581 " (cutoff:3.500A) Processing helix chain 'I' and resid 596 through 609 removed outlier: 4.237A pdb=" N LEU I 600 " --> pdb=" O ASN I 596 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N LEU I 603 " --> pdb=" O VAL I 599 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N CYS I 607 " --> pdb=" O LEU I 603 " (cutoff:3.500A) removed outlier: 4.516A pdb=" N VAL I 608 " --> pdb=" O CYS I 604 " (cutoff:3.500A) removed outlier: 5.042A pdb=" N CYS I 609 " --> pdb=" O SER I 605 " (cutoff:3.500A) Processing helix chain 'I' and resid 614 through 625 removed outlier: 4.078A pdb=" N GLN I 618 " --> pdb=" O VAL I 614 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ASP I 619 " --> pdb=" O ARG I 615 " (cutoff:3.500A) Processing helix chain 'I' and resid 865 through 890 removed outlier: 3.610A pdb=" N ILE I 870 " --> pdb=" O HIS I 866 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N GLU I 872 " --> pdb=" O GLU I 868 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N LYS I 873 " --> pdb=" O ARG I 869 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N HIS I 879 " --> pdb=" O ALA I 875 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N ARG I 886 " --> pdb=" O TRP I 882 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N ILE I 887 " --> pdb=" O ALA I 883 " (cutoff:3.500A) Processing helix chain 'I' and resid 914 through 936 removed outlier: 3.608A pdb=" N ASN I 919 " --> pdb=" O GLU I 915 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N GLU I 927 " --> pdb=" O GLN I 923 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA I 934 " --> pdb=" O LYS I 930 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N LEU I 935 " --> pdb=" O THR I 931 " (cutoff:3.500A) removed outlier: 5.023A pdb=" N GLY I 936 " --> pdb=" O LEU I 932 " (cutoff:3.500A) Processing helix chain 'I' and resid 944 through 950 removed outlier: 5.043A pdb=" N ASP I 948 " --> pdb=" O GLU I 944 " (cutoff:3.500A) Processing helix chain 'I' and resid 956 through 961 removed outlier: 3.801A pdb=" N MET I 960 " --> pdb=" O PRO I 956 " (cutoff:3.500A) removed outlier: 5.428A pdb=" N MET I 961 " --> pdb=" O LYS I 957 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 956 through 961' Processing helix chain 'I' and resid 979 through 1001 removed outlier: 4.875A pdb=" N THR I 983 " --> pdb=" O PRO I 979 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N ASP I 986 " --> pdb=" O THR I 982 " (cutoff:3.500A) Processing helix chain 'I' and resid 1028 through 1050 removed outlier: 3.903A pdb=" N LYS I1032 " --> pdb=" O ASP I1028 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N LEU I1039 " --> pdb=" O ASN I1035 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N GLN I1041 " --> pdb=" O ASP I1037 " (cutoff:3.500A) removed outlier: 4.727A pdb=" N ALA I1042 " --> pdb=" O SER I1038 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N VAL I1043 " --> pdb=" O LEU I1039 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N ARG I1044 " --> pdb=" O CYS I1040 " (cutoff:3.500A) removed outlier: 4.429A pdb=" N THR I1045 " --> pdb=" O GLN I1041 " (cutoff:3.500A) Processing helix chain 'I' and resid 1574 through 1580 removed outlier: 4.156A pdb=" N ALA I1578 " --> pdb=" O PRO I1574 " (cutoff:3.500A) removed outlier: 4.248A pdb=" N MET I1579 " --> pdb=" O LEU I1575 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N PHE I1580 " --> pdb=" O SER I1576 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 1574 through 1580' Processing helix chain 'I' and resid 1651 through 1657 removed outlier: 4.879A pdb=" N GLU I1655 " --> pdb=" O LEU I1651 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N LEU I1657 " --> pdb=" O LEU I1653 " (cutoff:3.500A) Processing helix chain 'I' and resid 1658 through 1675 removed outlier: 3.946A pdb=" N TYR I1670 " --> pdb=" O THR I1666 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N ARG I1671 " --> pdb=" O LEU I1667 " (cutoff:3.500A) Processing helix chain 'I' and resid 1678 through 1690 removed outlier: 4.071A pdb=" N ALA I1684 " --> pdb=" O ARG I1680 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N CYS I1686 " --> pdb=" O ALA I1682 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N SER I1687 " --> pdb=" O HIS I1683 " (cutoff:3.500A) removed outlier: 5.087A pdb=" N HIS I1688 " --> pdb=" O ALA I1684 " (cutoff:3.500A) Processing helix chain 'I' and resid 1691 through 1701 removed outlier: 4.035A pdb=" N LEU I1695 " --> pdb=" O GLN I1691 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N LEU I1698 " --> pdb=" O LEU I1694 " (cutoff:3.500A) removed outlier: 4.568A pdb=" N GLU I1699 " --> pdb=" O LEU I1695 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N ASP I1700 " --> pdb=" O HIS I1696 " (cutoff:3.500A) removed outlier: 5.775A pdb=" N ALA I1701 " --> pdb=" O ALA I1697 " (cutoff:3.500A) Processing helix chain 'I' and resid 1707 through 1724 removed outlier: 4.132A pdb=" N TYR I1711 " --> pdb=" O LEU I1707 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N TYR I1712 " --> pdb=" O ARG I1708 " (cutoff:3.500A) removed outlier: 4.940A pdb=" N ASP I1713 " --> pdb=" O ALA I1709 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N LEU I1714 " --> pdb=" O GLY I1710 " (cutoff:3.500A) removed outlier: 4.399A pdb=" N ILE I1716 " --> pdb=" O TYR I1712 " (cutoff:3.500A) removed outlier: 5.010A pdb=" N GLU I1721 " --> pdb=" O SER I1717 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N SER I1722 " --> pdb=" O ILE I1718 " (cutoff:3.500A) removed outlier: 5.238A pdb=" N ALA I1723 " --> pdb=" O HIS I1719 " (cutoff:3.500A) Processing helix chain 'I' and resid 1725 through 1732 removed outlier: 3.744A pdb=" N MET I1730 " --> pdb=" O SER I1726 " (cutoff:3.500A) removed outlier: 4.576A pdb=" N SER I1732 " --> pdb=" O ARG I1728 " (cutoff:3.500A) Processing helix chain 'I' and resid 1739 through 1745 removed outlier: 4.383A pdb=" N ILE I1745 " --> pdb=" O GLU I1741 " (cutoff:3.500A) Processing helix chain 'I' and resid 1754 through 1759 removed outlier: 3.791A pdb=" N ARG I1759 " --> pdb=" O GLY I1755 " (cutoff:3.500A) Processing helix chain 'I' and resid 1803 through 1825 removed outlier: 3.654A pdb=" N LEU I1807 " --> pdb=" O PRO I1803 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N MET I1814 " --> pdb=" O LYS I1810 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N LEU I1815 " --> pdb=" O ALA I1811 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLY I1816 " --> pdb=" O LEU I1812 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N GLN I1824 " --> pdb=" O ARG I1820 " (cutoff:3.500A) removed outlier: 4.729A pdb=" N HIS I1825 " --> pdb=" O ASP I1821 " (cutoff:3.500A) Processing helix chain 'I' and resid 1833 through 1852 removed outlier: 3.560A pdb=" N VAL I1839 " --> pdb=" O GLU I1835 " (cutoff:3.500A) Proline residue: I1840 - end of helix removed outlier: 4.739A pdb=" N LYS I1843 " --> pdb=" O VAL I1839 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLY I1852 " --> pdb=" O LEU I1848 " (cutoff:3.500A) Processing helix chain 'I' and resid 1855 through 1867 removed outlier: 3.702A pdb=" N LYS I1864 " --> pdb=" O LYS I1860 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N MET I1865 " --> pdb=" O GLN I1861 " (cutoff:3.500A) removed outlier: 4.669A pdb=" N ILE I1866 " --> pdb=" O ILE I1862 " (cutoff:3.500A) Processing helix chain 'I' and resid 1933 through 1982 removed outlier: 4.027A pdb=" N LEU I1937 " --> pdb=" O GLU I1933 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N GLN I1938 " --> pdb=" O SER I1934 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N TYR I1945 " --> pdb=" O ASN I1941 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N PHE I1946 " --> pdb=" O LEU I1942 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N GLU I1963 " --> pdb=" O ALA I1959 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ARG I1964 " --> pdb=" O ALA I1960 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N VAL I1966 " --> pdb=" O ALA I1962 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ALA I1971 " --> pdb=" O ASP I1967 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N ASN I1972 " --> pdb=" O LYS I1968 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N LEU I1980 " --> pdb=" O ARG I1976 " (cutoff:3.500A) Processing helix chain 'I' and resid 1987 through 2000 removed outlier: 3.621A pdb=" N THR I1991 " --> pdb=" O SER I1987 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ALA I1992 " --> pdb=" O ALA I1988 " (cutoff:3.500A) removed outlier: 4.702A pdb=" N THR I1995 " --> pdb=" O THR I1991 " (cutoff:3.500A) removed outlier: 4.309A pdb=" N ARG I1996 " --> pdb=" O ALA I1992 " (cutoff:3.500A) removed outlier: 4.951A pdb=" N GLU I1997 " --> pdb=" O ARG I1993 " (cutoff:3.500A) removed outlier: 4.320A pdb=" N PHE I1998 " --> pdb=" O ARG I1994 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N SER I2000 " --> pdb=" O ARG I1996 " (cutoff:3.500A) Processing helix chain 'I' and resid 2001 through 2015 removed outlier: 3.640A pdb=" N ASN I2007 " --> pdb=" O GLN I2003 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N HIS I2011 " --> pdb=" O ASN I2007 " (cutoff:3.500A) removed outlier: 4.653A pdb=" N PHE I2012 " --> pdb=" O MET I2008 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N LYS I2013 " --> pdb=" O LEU I2009 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASP I2014 " --> pdb=" O LEU I2010 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N GLU I2015 " --> pdb=" O HIS I2011 " (cutoff:3.500A) Processing helix chain 'I' and resid 2024 through 2043 removed outlier: 4.012A pdb=" N ARG I2028 " --> pdb=" O PRO I2024 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N GLN I2029 " --> pdb=" O GLU I2025 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N ASP I2030 " --> pdb=" O ASP I2026 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N LEU I2031 " --> pdb=" O ILE I2027 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N GLN I2032 " --> pdb=" O ARG I2028 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N LEU I2039 " --> pdb=" O HIS I2035 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N GLY I2043 " --> pdb=" O LEU I2039 " (cutoff:3.500A) Processing helix chain 'I' and resid 2093 through 2109 removed outlier: 3.514A pdb=" N HIS I2100 " --> pdb=" O GLU I2096 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N VAL I2103 " --> pdb=" O SER I2099 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N ALA I2106 " --> pdb=" O VAL I2102 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N ASP I2109 " --> pdb=" O TRP I2105 " (cutoff:3.500A) Processing helix chain 'I' and resid 2113 through 2130 removed outlier: 3.966A pdb=" N VAL I2117 " --> pdb=" O SER I2113 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA I2119 " --> pdb=" O GLU I2115 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N LEU I2123 " --> pdb=" O ALA I2119 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ARG I2126 " --> pdb=" O SER I2122 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLN I2127 " --> pdb=" O LEU I2123 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N TYR I2128 " --> pdb=" O LEU I2124 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N GLY I2130 " --> pdb=" O ARG I2126 " (cutoff:3.500A) Processing helix chain 'I' and resid 2131 through 2142 removed outlier: 3.989A pdb=" N ALA I2137 " --> pdb=" O GLU I2133 " (cutoff:3.500A) Proline residue: I2139 - end of helix removed outlier: 5.604A pdb=" N TYR I2142 " --> pdb=" O LEU I2138 " (cutoff:3.500A) Processing helix chain 'I' and resid 2148 through 2169 removed outlier: 3.552A pdb=" N THR I2152 " --> pdb=" O SER I2148 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N GLY I2160 " --> pdb=" O LEU I2156 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N GLN I2161 " --> pdb=" O GLU I2157 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ILE I2162 " --> pdb=" O CYS I2158 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LEU I2165 " --> pdb=" O GLN I2161 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N ILE I2167 " --> pdb=" O ARG I2163 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N VAL I2168 " --> pdb=" O SER I2164 " (cutoff:3.500A) removed outlier: 5.808A pdb=" N GLN I2169 " --> pdb=" O LEU I2165 " (cutoff:3.500A) Processing helix chain 'I' and resid 2171 through 2189 removed outlier: 3.701A pdb=" N ASN I2176 " --> pdb=" O PRO I2172 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N LEU I2177 " --> pdb=" O GLN I2173 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ASN I2187 " --> pdb=" O GLY I2183 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ASN I2188 " --> pdb=" O ASN I2184 " (cutoff:3.500A) removed outlier: 5.617A 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: 3.866A pdb=" N ALA I2200 " --> pdb=" O ASN I2196 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N LEU I2201 " --> pdb=" O LEU I2197 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N GLY I2202 " --> pdb=" O MET I2198 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 2196 through 2202' Processing helix chain 'I' and resid 2203 through 2217 removed outlier: 3.915A pdb=" N ASN I2213 " --> pdb=" O GLU I2209 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N VAL I2214 " --> pdb=" O VAL I2210 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N LEU I2215 " --> pdb=" O MET I2211 " (cutoff:3.500A) removed outlier: 5.044A pdb=" N GLY I2217 " --> pdb=" O ASN I2213 " (cutoff:3.500A) Processing helix chain 'I' and resid 2225 through 2243 removed outlier: 3.718A pdb=" N VAL I2229 " --> pdb=" O PHE I2225 " (cutoff:3.500A) removed outlier: 6.189A pdb=" N THR I2230 " --> pdb=" O PRO I2226 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N SER I2231 " --> pdb=" O LYS I2227 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N CYS I2233 " --> pdb=" O VAL I2229 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N TYR I2238 " --> pdb=" O ARG I2234 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N PHE I2239 " --> pdb=" O PHE I2235 " (cutoff:3.500A) removed outlier: 5.252A pdb=" N SER I2243 " --> pdb=" O PHE I2239 " (cutoff:3.500A) Processing helix chain 'I' and resid 2244 through 2255 removed outlier: 5.040A pdb=" N ARG I2248 " --> pdb=" O ARG I2244 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N HIS I2253 " --> pdb=" O SER I2249 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N LEU I2254 " --> pdb=" O MET I2250 " (cutoff:3.500A) removed outlier: 5.324A pdb=" N SER I2255 " --> pdb=" O PHE I2251 " (cutoff:3.500A) Processing helix chain 'I' and resid 2256 through 2265 removed outlier: 3.780A pdb=" N ASN I2260 " --> pdb=" O TYR I2256 " (cutoff:3.500A) removed outlier: 5.141A pdb=" N ILE I2263 " --> pdb=" O GLU I2259 " (cutoff:3.500A) removed outlier: 4.365A pdb=" N GLY I2264 " --> pdb=" O ASN I2260 " (cutoff:3.500A) removed outlier: 5.051A pdb=" N LEU I2265 " --> pdb=" O SER I2261 " (cutoff:3.500A) Processing helix chain 'I' and resid 2271 through 2282 removed outlier: 3.629A pdb=" N ALA I2276 " --> pdb=" O PRO I2272 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N VAL I2280 " --> pdb=" O ALA I2276 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N ILE I2281 " --> pdb=" O ALA I2277 " (cutoff:3.500A) removed outlier: 4.938A pdb=" N ASP I2282 " --> pdb=" O ALA I2278 " (cutoff:3.500A) Processing helix chain 'I' and resid 2283 through 2290 removed outlier: 6.018A pdb=" N ALA I2287 " --> pdb=" O ASN I2283 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N LEU I2288 " --> pdb=" O ASN I2284 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N ALA I2289 " --> pdb=" O GLU I2285 " (cutoff:3.500A) Processing helix chain 'I' and resid 2291 through 2308 removed outlier: 6.390A pdb=" N LEU I2295 " --> pdb=" O GLN I2291 " (cutoff:3.500A) removed outlier: 4.890A pdb=" N GLU I2296 " --> pdb=" O GLU I2292 " (cutoff:3.500A) removed outlier: 4.626A pdb=" N LYS I2297 " --> pdb=" O GLN I2293 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N VAL I2299 " --> pdb=" O LEU I2295 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N SER I2300 " --> pdb=" O GLU I2296 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N LEU I2307 " --> pdb=" O ALA I2303 " (cutoff:3.500A) Processing helix chain 'I' and resid 2310 through 2317 removed outlier: 3.809A pdb=" N ALA I2315 " --> pdb=" O PRO I2311 " (cutoff:3.500A) removed outlier: 4.410A pdb=" N LYS I2316 " --> pdb=" O MET I2312 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N GLY I2317 " --> pdb=" O LEU I2313 " (cutoff:3.500A) Processing helix chain 'I' and resid 2324 through 2340 removed outlier: 4.491A pdb=" N GLU I2329 " --> pdb=" O PRO I2325 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N LEU I2332 " --> pdb=" O GLY I2328 " (cutoff:3.500A) removed outlier: 4.848A pdb=" N ASP I2333 " --> pdb=" O GLU I2329 " (cutoff:3.500A) removed outlier: 5.241A pdb=" N PHE I2334 " --> pdb=" O ARG I2330 " (cutoff:3.500A) removed outlier: 6.091A pdb=" N LEU I2335 " --> pdb=" O TYR I2331 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ALA I2338 " --> pdb=" O PHE I2334 " (cutoff:3.500A) removed outlier: 4.555A pdb=" N VAL I2339 " --> pdb=" O LEU I2335 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N PHE I2340 " --> pdb=" O ARG I2336 " (cutoff:3.500A) Processing helix chain 'I' and resid 2346 through 2361 removed outlier: 3.659A pdb=" N ALA I2350 " --> pdb=" O VAL I2346 " (cutoff:3.500A) removed outlier: 5.106A pdb=" N VAL I2352 " --> pdb=" O GLU I2348 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N VAL I2353 " --> pdb=" O ASN I2349 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LEU I2356 " --> pdb=" O VAL I2352 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N ARG I2359 " --> pdb=" O ARG I2355 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N LYS I2360 " --> pdb=" O LEU I2356 " (cutoff:3.500A) Proline residue: I2361 - end of helix Processing helix chain 'I' and resid 2365 through 2370 removed outlier: 3.909A pdb=" N GLY I2370 " --> pdb=" O PRO I2366 " (cutoff:3.500A) Processing helix chain 'I' and resid 2375 through 2390 removed outlier: 4.086A 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: 4.635A pdb=" N ALA I2421 " --> pdb=" O HIS I2417 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N PHE I2425 " --> pdb=" O ALA I2421 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ILE I2430 " --> pdb=" O TYR I2426 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N ASP I2431 " --> pdb=" O ALA I2427 " (cutoff:3.500A) Processing helix chain 'I' and resid 2440 through 2447 removed outlier: 4.560A pdb=" N ALA I2445 " --> pdb=" O HIS I2441 " (cutoff:3.500A) removed outlier: 4.379A pdb=" N GLY I2446 " --> pdb=" O LEU I2442 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N LYS I2447 " --> pdb=" O ILE I2443 " (cutoff:3.500A) Processing helix chain 'I' and resid 2448 through 2462 removed outlier: 4.483A pdb=" N ARG I2452 " --> pdb=" O GLY I2448 " (cutoff:3.500A) removed outlier: 4.354A 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: 6.439A pdb=" N VAL I2467 " --> pdb=" O LEU I2463 " (cutoff:3.500A) removed outlier: 4.992A pdb=" N GLY I2468 " --> pdb=" O ASP I2464 " (cutoff:3.500A) removed outlier: 3.519A 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: 4.702A pdb=" N VAL I2745 " --> pdb=" O GLU I2741 " (cutoff:3.500A) removed outlier: 5.570A 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: 3.547A pdb=" N ASP I2752 " --> pdb=" O PRO I2748 " (cutoff:3.500A) removed outlier: 4.295A pdb=" N SER I2753 " --> pdb=" O GLU I2749 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N PHE I2754 " --> pdb=" O LYS I2750 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N PHE I2768 " --> pdb=" O GLU I2764 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ASP I2769 " --> pdb=" O LYS I2765 " (cutoff:3.500A) Processing helix chain 'I' and resid 2798 through 2810 removed outlier: 3.566A pdb=" N LYS I2802 " --> pdb=" O SER I2798 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N GLU I2803 " --> pdb=" O GLU I2799 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N TYR I2805 " --> pdb=" O ASP I2801 " (cutoff:3.500A) removed outlier: 3.909A 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: 3.533A pdb=" N ALA I2815 " --> pdb=" O GLU I2811 " (cutoff:3.500A) Processing helix chain 'I' and resid 2868 through 2898 removed outlier: 4.239A pdb=" N MET I2874 " --> pdb=" O GLU I2870 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N TRP I2886 " --> pdb=" O TYR I2882 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N LEU I2894 " --> pdb=" O LYS I2890 " (cutoff:3.500A) removed outlier: 4.251A 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: 3.518A pdb=" N LYS I2916 " --> pdb=" O THR I2912 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ASP I2919 " --> pdb=" O GLU I2915 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N ARG I2920 " --> pdb=" O LYS I2916 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N GLU I2921 " --> pdb=" O ALA I2917 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N LEU I2926 " --> pdb=" O LYS I2922 " (cutoff:3.500A) removed outlier: 4.754A pdb=" N ASN I2933 " --> pdb=" O PHE I2929 " (cutoff:3.500A) removed outlier: 4.201A pdb=" N GLY I2934 " --> pdb=" O LEU I2930 " (cutoff:3.500A) Processing helix chain 'I' and resid 3645 through 3657 Processing helix chain 'I' and resid 3667 through 3683 removed outlier: 4.127A pdb=" N ASP I3671 " --> pdb=" O HIS I3667 " (cutoff:3.500A) removed outlier: 4.950A pdb=" N ARG I3672 " --> pdb=" O SER I3668 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N MET I3673 " --> pdb=" O PHE I3669 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ILE I3674 " --> pdb=" O GLU I3670 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ASP I3675 " --> pdb=" O ASP I3671 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N ASP I3676 " --> pdb=" O ARG I3672 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N LEU I3677 " --> pdb=" O MET I3673 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N SER I3678 " --> pdb=" O ILE I3674 " (cutoff:3.500A) removed outlier: 5.368A pdb=" N GLY I3681 " --> pdb=" O LEU I3677 " (cutoff:3.500A) removed outlier: 4.437A pdb=" N GLU I3682 " --> pdb=" O SER I3678 " (cutoff:3.500A) removed outlier: 4.559A pdb=" N GLN I3683 " --> pdb=" O LYS I3679 " (cutoff:3.500A) Processing helix chain 'I' and resid 3696 through 3712 removed outlier: 3.724A pdb=" N LEU I3710 " --> pdb=" O SER I3706 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N THR I3711 " --> pdb=" O ARG I3707 " (cutoff:3.500A) removed outlier: 5.966A pdb=" N GLU I3712 " --> pdb=" O THR I3708 " (cutoff:3.500A) Processing helix chain 'I' and resid 3719 through 3741 removed outlier: 3.621A pdb=" N MET I3723 " --> pdb=" O ASP I3719 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N ALA I3724 " --> pdb=" O TYR I3720 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N TYR I3725 " --> pdb=" O LEU I3721 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N SER I3732 " --> pdb=" O ILE I3728 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N CYS I3733 " --> pdb=" O MET I3729 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N HIS I3734 " --> pdb=" O ALA I3730 " (cutoff:3.500A) removed outlier: 4.682A pdb=" N GLU I3736 " --> pdb=" O SER I3732 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU I3737 " --> pdb=" O CYS I3733 " (cutoff:3.500A) removed outlier: 5.970A pdb=" N GLY I3739 " --> pdb=" O LEU I3735 " (cutoff:3.500A) removed outlier: 4.489A pdb=" N GLU I3740 " --> pdb=" O GLU I3736 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ASN I3741 " --> pdb=" O GLU I3737 " (cutoff:3.500A) Processing helix chain 'I' and resid 3752 through 3771 removed outlier: 3.919A pdb=" N MET I3758 " --> pdb=" O GLU I3754 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LYS I3760 " --> pdb=" O LYS I3756 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N ARG I3762 " --> pdb=" O MET I3758 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N GLN I3766 " --> pdb=" O ARG I3762 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N SER I3768 " --> pdb=" O LEU I3764 " (cutoff:3.500A) removed outlier: 4.246A pdb=" N LEU I3770 " --> pdb=" O GLN I3766 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N HIS I3771 " --> pdb=" O GLN I3767 " (cutoff:3.500A) Processing helix chain 'I' and resid 3772 through 3787 removed outlier: 4.280A pdb=" N GLU I3777 " --> pdb=" O ARG I3773 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N MET I3778 " --> pdb=" O GLY I3774 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N VAL I3779 " --> pdb=" O ALA I3775 " (cutoff:3.500A) removed outlier: 4.687A pdb=" N LEU I3780 " --> pdb=" O ALA I3776 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N GLN I3781 " --> pdb=" O GLU I3777 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N ILE I3783 " --> pdb=" O VAL I3779 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N CYS I3786 " --> pdb=" O MET I3782 " (cutoff:3.500A) removed outlier: 4.952A pdb=" N LYS I3787 " --> pdb=" O ILE I3783 " (cutoff:3.500A) Processing helix chain 'I' and resid 3791 through 3806 removed outlier: 4.469A pdb=" N LYS I3799 " --> pdb=" O SER I3795 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N LEU I3800 " --> pdb=" O SER I3796 " (cutoff:3.500A) removed outlier: 3.994A 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: 6.727A pdb=" N GLN I3830 " --> pdb=" O VAL I3826 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N SER I3831 " --> pdb=" O GLY I3827 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N GLN I3837 " --> pdb=" O GLN I3833 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N CYS I3839 " --> pdb=" O LEU I3835 " (cutoff:3.500A) Processing helix chain 'I' and resid 3843 through 3857 removed outlier: 3.973A pdb=" N ARG I3849 " --> pdb=" O ASN I3845 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N GLN I3850 " --> pdb=" O ALA I3846 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ASN I3851 " --> pdb=" O PHE I3847 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N LYS I3852 " --> pdb=" O GLU I3848 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N LEU I3856 " --> pdb=" O LYS I3852 " (cutoff:3.500A) removed outlier: 4.447A pdb=" N GLY I3857 " --> pdb=" O ALA I3853 " (cutoff:3.500A) Processing helix chain 'I' and resid 3863 through 3869 removed outlier: 5.299A pdb=" N ASN I3867 " --> pdb=" O GLY I3863 " (cutoff:3.500A) removed outlier: 4.927A pdb=" N ARG I3868 " --> pdb=" O THR I3864 " (cutoff:3.500A) removed outlier: 5.579A pdb=" N GLN I3869 " --> pdb=" O VAL I3865 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 3863 through 3869' Processing helix chain 'I' and resid 3878 through 3893 removed outlier: 3.926A pdb=" N GLN I3882 " --> pdb=" O ASP I3878 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N ASP I3883 " --> pdb=" O GLU I3879 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N PHE I3885 " --> pdb=" O THR I3881 " (cutoff:3.500A) removed outlier: 4.226A pdb=" N CYS I3892 " --> pdb=" O LEU I3888 " (cutoff:3.500A) Processing helix chain 'I' and resid 3896 through 3905 removed outlier: 5.873A pdb=" N GLN I3900 " --> pdb=" O ASN I3896 " (cutoff:3.500A) removed outlier: 4.734A pdb=" N ASN I3901 " --> pdb=" O ASN I3897 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ARG I3904 " --> pdb=" O GLN I3900 " (cutoff:3.500A) Processing helix chain 'I' and resid 3914 through 3939 removed outlier: 3.635A pdb=" N CYS I3918 " --> pdb=" O ASN I3914 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ARG I3925 " --> pdb=" O ASP I3921 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N SER I3929 " --> pdb=" O ARG I3925 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N TRP I3935 " --> pdb=" O SER I3931 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N TYR I3936 " --> pdb=" O ASP I3932 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N TYR I3937 " --> pdb=" O PHE I3933 " (cutoff:3.500A) removed outlier: 4.617A pdb=" N GLY I3939 " --> pdb=" O TRP I3935 " (cutoff:3.500A) Processing helix chain 'I' and resid 3944 through 3970 removed outlier: 3.799A pdb=" N LYS I3953 " --> pdb=" O ARG I3949 " (cutoff:3.500A) removed outlier: 4.927A pdb=" N ALA I3954 " --> pdb=" O ASN I3950 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N SER I3956 " --> pdb=" O SER I3952 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N TYR I3968 " --> pdb=" O SER I3964 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N ILE I3969 " --> pdb=" O LEU I3965 " (cutoff:3.500A) Processing helix chain 'I' and resid 3973 through 3984 removed outlier: 3.600A pdb=" N HIS I3982 " --> pdb=" O GLN I3978 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N SER I3983 " --> pdb=" O SER I3979 " (cutoff:3.500A) removed outlier: 4.942A pdb=" N ARG I3984 " --> pdb=" O LEU I3980 " (cutoff:3.500A) Processing helix chain 'I' and resid 3985 through 4004 removed outlier: 3.650A pdb=" N VAL I3990 " --> pdb=" O TRP I3986 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N GLY I3991 " --> pdb=" O ASP I3987 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N PHE I3992 " --> pdb=" O ALA I3988 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N LEU I3993 " --> pdb=" O VAL I3989 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N HIS I3998 " --> pdb=" O HIS I3994 " (cutoff:3.500A) removed outlier: 4.208A pdb=" N MET I4000 " --> pdb=" O PHE I3996 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N MET I4001 " --> pdb=" O ALA I3997 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ALA I4004 " --> pdb=" O MET I4000 " (cutoff:3.500A) Processing helix chain 'I' and resid 4009 through 4032 removed outlier: 3.542A pdb=" N GLU I4015 " --> pdb=" O GLU I4011 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N ASP I4018 " --> pdb=" O LYS I4014 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N LEU I4019 " --> pdb=" O GLU I4015 " (cutoff:3.500A) removed outlier: 4.361A pdb=" N LYS I4021 " --> pdb=" O LEU I4017 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N MET I4026 " --> pdb=" O ASP I4022 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N LEU I4027 " --> pdb=" O MET I4023 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N LEU I4031 " --> pdb=" O LEU I4027 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N GLU I4032 " --> pdb=" O LEU I4028 " (cutoff:3.500A) Processing helix chain 'I' and resid 4038 through 4052 removed outlier: 5.975A pdb=" N ARG I4042 " --> pdb=" O GLY I4038 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N GLN I4043 " --> pdb=" O MET I4039 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N ASP I4046 " --> pdb=" O ARG I4042 " (cutoff:3.500A) Processing helix chain 'I' and resid 4053 through 4072 removed outlier: 3.768A pdb=" N MET I4057 " --> pdb=" O SER I4053 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N PHE I4065 " --> pdb=" O PHE I4061 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N LYS I4069 " --> pdb=" O PHE I4065 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N ASP I4070 " --> pdb=" O LEU I4066 " (cutoff:3.500A) Processing helix chain 'I' and resid 4074 through 4081 removed outlier: 5.270A pdb=" N TYR I4080 " --> pdb=" O ALA I4076 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N VAL I4081 " --> pdb=" O PHE I4077 " (cutoff:3.500A) Processing helix chain 'I' and resid 4089 through 4101 removed outlier: 3.954A pdb=" N PHE I4093 " --> pdb=" O SER I4089 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N MET I4097 " --> pdb=" O PHE I4093 " (cutoff:3.500A) removed outlier: 4.304A pdb=" N ASP I4098 " --> pdb=" O GLN I4094 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N GLN I4100 " --> pdb=" O ALA I4096 " (cutoff:3.500A) removed outlier: 5.005A pdb=" N LYS I4101 " --> pdb=" O MET I4097 " (cutoff:3.500A) Processing helix chain 'I' and resid 4104 through 4116 removed outlier: 5.078A pdb=" N GLU I4116 " --> pdb=" O LEU I4112 " (cutoff:3.500A) Processing helix chain 'I' and resid 4124 through 4134 removed outlier: 4.080A pdb=" N ASN I4130 " --> pdb=" O GLU I4126 " (cutoff:3.500A) removed outlier: 5.077A pdb=" N PHE I4132 " --> pdb=" O PHE I4128 " (cutoff:3.500A) removed outlier: 4.376A pdb=" N GLN I4133 " --> pdb=" O ALA I4129 " (cutoff:3.500A) removed outlier: 4.791A pdb=" N GLU I4134 " --> pdb=" O ASN I4130 " (cutoff:3.500A) Processing helix chain 'I' and resid 4136 through 4154 removed outlier: 3.717A pdb=" N LEU I4146 " --> pdb=" O ASN I4142 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N THR I4148 " --> pdb=" O ALA I4144 " (cutoff:3.500A) Processing helix chain 'I' and resid 4157 through 4168 removed outlier: 3.690A pdb=" N ARG I4161 " --> pdb=" O ASP I4157 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASN I4162 " --> pdb=" O PRO I4158 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N PHE I4163 " --> pdb=" O ARG I4159 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N GLU I4165 " --> pdb=" O ARG I4161 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N GLU I4168 " --> pdb=" O LEU I4164 " (cutoff:3.500A) Processing helix chain 'I' and resid 4169 through 4179 Proline residue: I4176 - end of helix removed outlier: 5.913A pdb=" N GLY I4179 " --> pdb=" O ARG I4175 " (cutoff:3.500A) Processing helix chain 'I' and resid 4198 through 4207 removed outlier: 4.951A pdb=" N ARG I4202 " --> pdb=" O SER I4198 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N ALA I4203 " --> pdb=" O GLU I4199 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N TRP I4205 " --> pdb=" O ASN I4201 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N GLU I4206 " --> pdb=" O ARG I4202 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N MET I4207 " --> pdb=" O ALA I4203 " (cutoff:3.500A) Processing helix chain 'I' and resid 4208 through 4225 removed outlier: 3.790A pdb=" N SER I4213 " --> pdb=" O GLN I4209 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N PHE I4219 " --> pdb=" O ARG I4215 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ASP I4220 " --> pdb=" O GLN I4216 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N VAL I4222 " --> pdb=" O ILE I4218 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ASN I4223 " --> pdb=" O PHE I4219 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N GLY I4225 " --> pdb=" O VAL I4221 " (cutoff:3.500A) Processing helix chain 'I' and resid 4227 through 4253 removed outlier: 4.473A pdb=" N MET I4231 " --> pdb=" O GLU I4227 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N PHE I4243 " --> pdb=" O GLU I4239 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N GLU I4244 " --> pdb=" O ASP I4240 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ALA I4249 " --> pdb=" O MET I4245 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N GLN I4250 " --> pdb=" O GLN I4246 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ILE I4251 " --> pdb=" O ILE I4247 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N SER I4252 " --> pdb=" O ALA I4248 " (cutoff:3.500A) removed outlier: 6.394A pdb=" N GLU I4253 " --> pdb=" O ALA I4249 " (cutoff:3.500A) Processing helix chain 'I' and resid 4541 through 4559 removed outlier: 5.584A pdb=" N GLU I4545 " --> pdb=" O TRP I4541 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N VAL I4546 " --> pdb=" O GLY I4542 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N VAL I4549 " --> pdb=" O GLU I4545 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N ASN I4558 " --> pdb=" O TYR I4554 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N PHE I4559 " --> pdb=" O LEU I4555 " (cutoff:3.500A) Processing helix chain 'I' and resid 4560 through 4580 removed outlier: 3.781A pdb=" N ALA I4572 " --> pdb=" O PHE I4568 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N LEU I4577 " --> pdb=" O ILE I4573 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU I4578 " --> pdb=" O ASN I4574 " (cutoff:3.500A) removed outlier: 4.930A pdb=" N PHE I4579 " --> pdb=" O PHE I4575 " (cutoff:3.500A) removed outlier: 5.082A pdb=" N TYR I4580 " --> pdb=" O ILE I4576 " (cutoff:3.500A) Processing helix chain 'I' and resid 4640 through 4683 removed outlier: 4.745A pdb=" N TRP I4644 " --> pdb=" O GLU I4640 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N LEU I4648 " --> pdb=" O TRP I4644 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N LEU I4649 " --> pdb=" O CYS I4645 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N ILE I4659 " --> pdb=" O PHE I4655 " (cutoff:3.500A) removed outlier: 4.817A pdb=" N VAL I4666 " --> pdb=" O ASN I4662 " (cutoff:3.500A) Proline residue: I4667 - end of helix removed outlier: 5.175A pdb=" N ILE I4670 " --> pdb=" O VAL I4666 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ARG I4673 " --> pdb=" O VAL I4669 " (cutoff:3.500A) Processing helix chain 'I' and resid 4696 through 4707 removed outlier: 3.593A pdb=" N GLN I4700 " --> pdb=" O ASP I4696 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASP I4702 " --> pdb=" O LYS I4698 " (cutoff:3.500A) removed outlier: 4.528A pdb=" N ARG I4703 " --> pdb=" O GLY I4699 " (cutoff:3.500A) removed outlier: 5.103A pdb=" N LEU I4704 " --> pdb=" O GLN I4700 " (cutoff:3.500A) removed outlier: 4.696A pdb=" N VAL I4705 " --> pdb=" O TRP I4701 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N LEU I4706 " --> pdb=" O ASP I4702 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N ASN I4707 " --> pdb=" O ARG I4703 " (cutoff:3.500A) Processing helix chain 'I' and resid 4719 through 4728 removed outlier: 3.648A pdb=" N LYS I4723 " --> pdb=" O PHE I4719 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N LEU I4725 " --> pdb=" O LYS I4721 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ASP I4726 " --> pdb=" O ARG I4722 " (cutoff:3.500A) Processing helix chain 'I' and resid 4733 through 4742 removed outlier: 4.985A pdb=" N GLY I4742 " --> pdb=" O ALA I4738 " (cutoff:3.500A) Processing helix chain 'I' and resid 4746 through 4754 removed outlier: 5.764A pdb=" N THR I4751 " --> pdb=" O SER I4747 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ALA I4752 " --> pdb=" O LEU I4748 " (cutoff:3.500A) removed outlier: 4.655A pdb=" N ASN I4754 " --> pdb=" O ILE I4750 " (cutoff:3.500A) Processing helix chain 'I' and resid 4772 through 4787 removed outlier: 5.520A pdb=" N ASN I4787 " --> pdb=" O ILE I4783 " (cutoff:3.500A) Processing helix chain 'I' and resid 4788 through 4803 removed outlier: 3.501A pdb=" N LEU I4792 " --> pdb=" O SER I4788 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N MET I4796 " --> pdb=" O LEU I4792 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N MET I4798 " --> pdb=" O TRP I4794 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N SER I4799 " --> pdb=" O TYR I4795 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N LEU I4800 " --> pdb=" O MET I4796 " (cutoff:3.500A) Processing helix chain 'I' and resid 4807 through 4820 removed outlier: 4.505A pdb=" N ALA I4811 " --> pdb=" O PHE I4807 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N HIS I4812 " --> pdb=" O PHE I4808 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEU I4813 " --> pdb=" O PHE I4809 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N LEU I4814 " --> pdb=" O ALA I4810 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N ASP I4815 " --> pdb=" O ALA I4811 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ILE I4816 " --> pdb=" O HIS I4812 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N MET I4818 " --> pdb=" O LEU I4814 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N GLY I4819 " --> pdb=" O ASP I4815 " (cutoff:3.500A) removed outlier: 4.472A pdb=" N VAL I4820 " --> pdb=" O ILE I4816 " (cutoff:3.500A) Processing helix chain 'I' and resid 4821 through 4832 removed outlier: 3.802A pdb=" N VAL I4830 " --> pdb=" O ILE I4826 " (cutoff:3.500A) Processing helix chain 'I' and resid 4833 through 4858 removed outlier: 4.102A pdb=" N MET I4839 " --> pdb=" O LYS I4835 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLY I4842 " --> pdb=" O VAL I4838 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ALA I4855 " --> pdb=" O TYR I4851 " (cutoff:3.500A) Processing helix chain 'I' and resid 4878 through 4889 removed outlier: 3.895A pdb=" N CYS I4882 " --> pdb=" O ASP I4878 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N MET I4887 " --> pdb=" O TYR I4883 " (cutoff:3.500A) Processing helix chain 'I' and resid 4897 through 4902 removed outlier: 4.516A pdb=" N ILE I4901 " --> pdb=" O ILE I4897 " (cutoff:3.500A) removed outlier: 7.074A 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: 3.615A pdb=" N VAL I4914 " --> pdb=" O GLU I4910 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N VAL I4915 " --> pdb=" O LEU I4911 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N VAL I4924 " --> pdb=" O PHE I4920 " (cutoff:3.500A) Processing helix chain 'I' and resid 4928 through 4956 removed outlier: 4.155A pdb=" N ILE I4936 " --> pdb=" O ILE I4932 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N ILE I4937 " --> pdb=" O GLN I4933 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE I4940 " --> pdb=" O ILE I4936 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N ARG I4944 " --> pdb=" O PHE I4940 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N ASP I4945 " --> pdb=" O GLY I4941 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLN I4947 " --> pdb=" O LEU I4943 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N VAL I4950 " --> pdb=" O GLN I4946 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N LYS I4951 " --> pdb=" O GLN I4947 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N MET I4954 " --> pdb=" O VAL I4950 " (cutoff:3.500A) Processing helix chain 'I' and resid 4964 through 4970 removed outlier: 4.142A pdb=" N PHE I4968 " --> pdb=" O GLY I4964 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N THR I4970 " --> pdb=" O ASP I4966 " (cutoff:3.500A) Processing helix chain 'I' and resid 4973 through 4981 Processing helix chain 'I' and resid 4984 through 4999 removed outlier: 6.873A pdb=" N TYR I4988 " --> pdb=" O ASN I4984 " (cutoff:3.500A) removed outlier: 4.878A pdb=" N MET I4989 " --> pdb=" O LEU I4985 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N MET I4993 " --> pdb=" O MET I4989 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N LEU I4995 " --> pdb=" O PHE I4991 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ASN I4997 " --> pdb=" O MET I4993 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N LYS I4998 " --> pdb=" O TYR I4994 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N ASP I4999 " --> pdb=" O LEU I4995 " (cutoff:3.500A) Processing helix chain 'I' and resid 5004 through 5017 removed outlier: 3.841A pdb=" N TYR I5009 " --> pdb=" O GLY I5005 " (cutoff:3.500A) Processing helix chain 'I' and resid 5027 through 5033 removed outlier: 5.505A pdb=" N GLN I5031 " --> pdb=" O CYS I5027 " (cutoff:3.500A) Processing helix chain 'G' and resid 61 through 66 removed outlier: 4.008A pdb=" N CYS G 65 " --> pdb=" O ASP G 61 " (cutoff:3.500A) removed outlier: 4.567A 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: 3.614A pdb=" N ALA G 83 " --> pdb=" O GLN G 79 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N ASN G 84 " --> pdb=" O GLU G 80 " (cutoff:3.500A) Processing helix chain 'G' and resid 249 through 256 removed outlier: 4.123A pdb=" N CYS G 253 " --> pdb=" O GLY G 249 " (cutoff:3.500A) removed outlier: 6.318A pdb=" N THR G 254 " --> pdb=" O GLY G 250 " (cutoff:3.500A) removed outlier: 4.814A pdb=" N HIS G 255 " --> pdb=" O ALA G 251 " (cutoff:3.500A) removed outlier: 5.362A 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: 6.139A pdb=" N THR G 312 " --> pdb=" O HIS G 308 " (cutoff:3.500A) removed outlier: 4.475A 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: 3.677A pdb=" N LEU G 369 " --> pdb=" O LYS G 365 " (cutoff:3.500A) Processing helix chain 'G' and resid 395 through 422 removed outlier: 3.873A pdb=" N GLN G 399 " --> pdb=" O GLN G 395 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ARG G 402 " --> pdb=" O SER G 398 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N ILE G 404 " --> pdb=" O ALA G 400 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N HIS G 405 " --> pdb=" O ALA G 401 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N GLN G 413 " --> pdb=" O GLY G 409 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N LYS G 416 " --> pdb=" O ASN G 412 " (cutoff:3.500A) removed outlier: 4.762A pdb=" N GLY G 417 " --> pdb=" O GLN G 413 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N ASP G 419 " --> pdb=" O ILE G 415 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N SER G 420 " --> pdb=" O LYS G 416 " (cutoff:3.500A) removed outlier: 4.704A pdb=" N PHE G 421 " --> pdb=" O GLY G 417 " (cutoff:3.500A) Processing helix chain 'G' and resid 437 through 453 removed outlier: 4.836A pdb=" N VAL G 441 " --> pdb=" O PRO G 437 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N LEU G 448 " --> pdb=" O SER G 444 " (cutoff:3.500A) Processing helix chain 'G' and resid 460 through 482 removed outlier: 3.565A pdb=" N SER G 466 " --> pdb=" O GLU G 462 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ARG G 469 " --> pdb=" O GLN G 465 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N ARG G 474 " --> pdb=" O SER G 470 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N PHE G 478 " --> pdb=" O ARG G 474 " (cutoff:3.500A) removed outlier: 4.244A pdb=" N GLN G 479 " --> pdb=" O GLN G 475 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N GLU G 480 " --> pdb=" O SER G 476 " (cutoff:3.500A) removed outlier: 4.822A pdb=" N GLU G 481 " --> pdb=" O LEU G 477 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N GLY G 482 " --> pdb=" O PHE G 478 " (cutoff:3.500A) Processing helix chain 'G' and resid 483 through 495 removed outlier: 4.321A pdb=" N VAL G 487 " --> pdb=" O MET G 483 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N CYS G 490 " --> pdb=" O LEU G 486 " (cutoff:3.500A) Processing helix chain 'G' and resid 499 through 506 removed outlier: 6.119A pdb=" N PHE G 503 " --> pdb=" O THR G 499 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N ALA G 504 " --> pdb=" O ALA G 500 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N GLU G 505 " --> pdb=" O ALA G 501 " (cutoff:3.500A) removed outlier: 5.002A 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: 3.829A pdb=" N ALA G 512 " --> pdb=" O GLY G 508 " (cutoff:3.500A) removed outlier: 6.439A pdb=" N GLU G 513 " --> pdb=" O GLU G 509 " (cutoff:3.500A) removed outlier: 4.604A pdb=" N SER G 514 " --> pdb=" O GLU G 510 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N TRP G 515 " --> pdb=" O ALA G 511 " (cutoff:3.500A) removed outlier: 4.736A pdb=" N LYS G 516 " --> pdb=" O ALA G 512 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N GLU G 517 " --> pdb=" O GLU G 513 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N ASN G 520 " --> pdb=" O LYS G 516 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N LEU G 529 " --> pdb=" O LEU G 525 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ILE G 530 " --> pdb=" O LEU G 526 " (cutoff:3.500A) Processing helix chain 'G' and resid 533 through 544 removed outlier: 4.155A pdb=" N CYS G 537 " --> pdb=" O ASN G 533 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N LEU G 539 " --> pdb=" O ALA G 535 " (cutoff:3.500A) removed outlier: 4.526A pdb=" N PHE G 540 " --> pdb=" O ASN G 536 " (cutoff:3.500A) removed outlier: 4.666A pdb=" N SER G 541 " --> pdb=" O CYS G 537 " (cutoff:3.500A) removed outlier: 5.240A pdb=" N THR G 542 " --> pdb=" O ALA G 538 " (cutoff:3.500A) removed outlier: 5.113A pdb=" N ASN G 543 " --> pdb=" O LEU G 539 " (cutoff:3.500A) Processing helix chain 'G' and resid 545 through 551 removed outlier: 3.760A pdb=" N SER G 549 " --> pdb=" O ASP G 545 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N LYS G 550 " --> pdb=" O TRP G 546 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N LEU G 551 " --> pdb=" O VAL G 547 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 545 through 551' Processing helix chain 'G' and resid 558 through 571 removed outlier: 4.792A pdb=" N GLU G 562 " --> pdb=" O SER G 558 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LEU G 564 " --> pdb=" O ILE G 560 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N VAL G 567 " --> pdb=" O VAL G 563 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N ILE G 569 " --> pdb=" O TYR G 565 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N GLU G 570 " --> pdb=" O CYS G 566 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N SER G 571 " --> pdb=" O VAL G 567 " (cutoff:3.500A) Processing helix chain 'G' and resid 572 through 578 removed outlier: 3.778A pdb=" N ILE G 577 " --> pdb=" O GLU G 573 " (cutoff:3.500A) removed outlier: 4.477A pdb=" N ILE G 578 " --> pdb=" O VAL G 574 " (cutoff:3.500A) Processing helix chain 'G' and resid 579 through 594 removed outlier: 6.811A pdb=" N ILE G 583 " --> pdb=" O GLN G 579 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N SER G 585 " --> pdb=" O ASN G 581 " (cutoff:3.500A) Processing helix chain 'G' and resid 596 through 609 removed outlier: 4.237A pdb=" N LEU G 600 " --> pdb=" O ASN G 596 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N LEU G 603 " --> pdb=" O VAL G 599 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N CYS G 607 " --> pdb=" O LEU G 603 " (cutoff:3.500A) removed outlier: 4.516A pdb=" N VAL G 608 " --> pdb=" O CYS G 604 " (cutoff:3.500A) removed outlier: 5.042A pdb=" N CYS G 609 " --> pdb=" O SER G 605 " (cutoff:3.500A) Processing helix chain 'G' and resid 614 through 625 removed outlier: 4.078A pdb=" N GLN G 618 " --> pdb=" O VAL G 614 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ASP G 619 " --> pdb=" O ARG G 615 " (cutoff:3.500A) Processing helix chain 'G' and resid 865 through 890 removed outlier: 3.610A pdb=" N ILE G 870 " --> pdb=" O HIS G 866 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N GLU G 872 " --> pdb=" O GLU G 868 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N LYS G 873 " --> pdb=" O ARG G 869 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N HIS G 879 " --> pdb=" O ALA G 875 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N ARG G 886 " --> pdb=" O TRP G 882 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N ILE G 887 " --> pdb=" O ALA G 883 " (cutoff:3.500A) Processing helix chain 'G' and resid 914 through 936 removed outlier: 3.609A pdb=" N ASN G 919 " --> pdb=" O GLU G 915 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N GLU G 927 " --> pdb=" O GLN G 923 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N ALA G 934 " --> pdb=" O LYS G 930 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N LEU G 935 " --> pdb=" O THR G 931 " (cutoff:3.500A) removed outlier: 5.023A pdb=" N GLY G 936 " --> pdb=" O LEU G 932 " (cutoff:3.500A) Processing helix chain 'G' and resid 944 through 950 removed outlier: 5.042A pdb=" N ASP G 948 " --> pdb=" O GLU G 944 " (cutoff:3.500A) Processing helix chain 'G' and resid 956 through 961 removed outlier: 3.802A pdb=" N MET G 960 " --> pdb=" O PRO G 956 " (cutoff:3.500A) removed outlier: 5.429A pdb=" N MET G 961 " --> pdb=" O LYS G 957 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 956 through 961' Processing helix chain 'G' and resid 979 through 1001 removed outlier: 4.875A pdb=" N THR G 983 " --> pdb=" O PRO G 979 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N ASP G 986 " --> pdb=" O THR G 982 " (cutoff:3.500A) Processing helix chain 'G' and resid 1028 through 1050 removed outlier: 3.903A pdb=" N LYS G1032 " --> pdb=" O ASP G1028 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N LEU G1039 " --> pdb=" O ASN G1035 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N GLN G1041 " --> pdb=" O ASP G1037 " (cutoff:3.500A) removed outlier: 4.728A pdb=" N ALA G1042 " --> pdb=" O SER G1038 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N VAL G1043 " --> pdb=" O LEU G1039 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N ARG G1044 " --> pdb=" O CYS G1040 " (cutoff:3.500A) removed outlier: 4.429A pdb=" N THR G1045 " --> pdb=" O GLN G1041 " (cutoff:3.500A) Processing helix chain 'G' and resid 1574 through 1580 removed outlier: 4.155A pdb=" N ALA G1578 " --> pdb=" O PRO G1574 " (cutoff:3.500A) removed outlier: 4.247A pdb=" N MET G1579 " --> pdb=" O LEU G1575 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N PHE G1580 " --> pdb=" O SER G1576 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 1574 through 1580' Processing helix chain 'G' and resid 1651 through 1657 removed outlier: 4.879A pdb=" N GLU G1655 " --> pdb=" O LEU G1651 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N LEU G1657 " --> pdb=" O LEU G1653 " (cutoff:3.500A) Processing helix chain 'G' and resid 1658 through 1675 removed outlier: 3.946A pdb=" N TYR G1670 " --> pdb=" O THR G1666 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N ARG G1671 " --> pdb=" O LEU G1667 " (cutoff:3.500A) Processing helix chain 'G' and resid 1678 through 1690 removed outlier: 4.072A pdb=" N ALA G1684 " --> pdb=" O ARG G1680 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N CYS G1686 " --> pdb=" O ALA G1682 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N SER G1687 " --> pdb=" O HIS G1683 " (cutoff:3.500A) removed outlier: 5.087A pdb=" N HIS G1688 " --> pdb=" O ALA G1684 " (cutoff:3.500A) Processing helix chain 'G' and resid 1691 through 1701 removed outlier: 4.035A pdb=" N LEU G1695 " --> pdb=" O GLN G1691 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N LEU G1698 " --> pdb=" O LEU G1694 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N GLU G1699 " --> pdb=" O LEU G1695 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N ASP G1700 " --> pdb=" O HIS G1696 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N ALA G1701 " --> pdb=" O ALA G1697 " (cutoff:3.500A) Processing helix chain 'G' and resid 1707 through 1724 removed outlier: 4.131A pdb=" N TYR G1711 " --> pdb=" O LEU G1707 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N TYR G1712 " --> pdb=" O ARG G1708 " (cutoff:3.500A) removed outlier: 4.940A pdb=" N ASP G1713 " --> pdb=" O ALA G1709 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N LEU G1714 " --> pdb=" O GLY G1710 " (cutoff:3.500A) removed outlier: 4.399A pdb=" N ILE G1716 " --> pdb=" O TYR G1712 " (cutoff:3.500A) removed outlier: 5.009A pdb=" N GLU G1721 " --> pdb=" O SER G1717 " (cutoff:3.500A) removed outlier: 6.144A pdb=" N SER G1722 " --> pdb=" O ILE G1718 " (cutoff:3.500A) removed outlier: 5.238A pdb=" N ALA G1723 " --> pdb=" O HIS G1719 " (cutoff:3.500A) Processing helix chain 'G' and resid 1725 through 1732 removed outlier: 3.743A pdb=" N MET G1730 " --> pdb=" O SER G1726 " (cutoff:3.500A) removed outlier: 4.577A pdb=" N SER G1732 " --> pdb=" O ARG G1728 " (cutoff:3.500A) Processing helix chain 'G' and resid 1739 through 1745 removed outlier: 4.382A pdb=" N ILE G1745 " --> pdb=" O GLU G1741 " (cutoff:3.500A) Processing helix chain 'G' and resid 1754 through 1759 removed outlier: 3.792A pdb=" N ARG G1759 " --> pdb=" O GLY G1755 " (cutoff:3.500A) Processing helix chain 'G' and resid 1803 through 1825 removed outlier: 3.653A pdb=" N LEU G1807 " --> pdb=" O PRO G1803 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N MET G1814 " --> pdb=" O LYS G1810 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N LEU G1815 " --> pdb=" O ALA G1811 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLY G1816 " --> pdb=" O LEU G1812 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N GLN G1824 " --> pdb=" O ARG G1820 " (cutoff:3.500A) removed outlier: 4.729A pdb=" N HIS G1825 " --> pdb=" O ASP G1821 " (cutoff:3.500A) Processing helix chain 'G' and resid 1833 through 1852 removed outlier: 3.560A pdb=" N VAL G1839 " --> pdb=" O GLU G1835 " (cutoff:3.500A) Proline residue: G1840 - end of helix removed outlier: 4.739A pdb=" N LYS G1843 " --> pdb=" O VAL G1839 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLY G1852 " --> pdb=" O LEU G1848 " (cutoff:3.500A) Processing helix chain 'G' and resid 1855 through 1867 removed outlier: 3.702A pdb=" N LYS G1864 " --> pdb=" O LYS G1860 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N MET G1865 " --> pdb=" O GLN G1861 " (cutoff:3.500A) removed outlier: 4.670A pdb=" N ILE G1866 " --> pdb=" O ILE G1862 " (cutoff:3.500A) Processing helix chain 'G' and resid 1933 through 1982 removed outlier: 4.027A pdb=" N LEU G1937 " --> pdb=" O GLU G1933 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLN G1938 " --> pdb=" O SER G1934 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N TYR G1945 " --> pdb=" O ASN G1941 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N PHE G1946 " --> pdb=" O LEU G1942 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N GLU G1963 " --> pdb=" O ALA G1959 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ARG G1964 " --> pdb=" O ALA G1960 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N VAL G1966 " --> pdb=" O ALA G1962 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ALA G1971 " --> pdb=" O ASP G1967 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N ASN G1972 " --> pdb=" O LYS G1968 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N LEU G1980 " --> pdb=" O ARG G1976 " (cutoff:3.500A) Processing helix chain 'G' and resid 1987 through 2000 removed outlier: 3.621A pdb=" N THR G1991 " --> pdb=" O SER G1987 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ALA G1992 " --> pdb=" O ALA G1988 " (cutoff:3.500A) removed outlier: 4.702A pdb=" N THR G1995 " --> pdb=" O THR G1991 " (cutoff:3.500A) removed outlier: 4.309A pdb=" N ARG G1996 " --> pdb=" O ALA G1992 " (cutoff:3.500A) removed outlier: 4.951A pdb=" N GLU G1997 " --> pdb=" O ARG G1993 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N PHE G1998 " --> pdb=" O ARG G1994 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N SER G2000 " --> pdb=" O ARG G1996 " (cutoff:3.500A) Processing helix chain 'G' and resid 2001 through 2015 removed outlier: 3.639A pdb=" N ASN G2007 " --> pdb=" O GLN G2003 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N HIS G2011 " --> pdb=" O ASN G2007 " (cutoff:3.500A) removed outlier: 4.655A pdb=" N PHE G2012 " --> pdb=" O MET G2008 " (cutoff:3.500A) removed outlier: 4.312A pdb=" N LYS G2013 " --> pdb=" O LEU G2009 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ASP G2014 " --> pdb=" O LEU G2010 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N GLU G2015 " --> pdb=" O HIS G2011 " (cutoff:3.500A) Processing helix chain 'G' and resid 2024 through 2043 removed outlier: 4.012A pdb=" N ARG G2028 " --> pdb=" O PRO G2024 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N GLN G2029 " --> pdb=" O GLU G2025 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N ASP G2030 " --> pdb=" O ASP G2026 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N LEU G2031 " --> pdb=" O ILE G2027 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N GLN G2032 " --> pdb=" O ARG G2028 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N LEU G2039 " --> pdb=" O HIS G2035 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N GLY G2043 " --> pdb=" O LEU G2039 " (cutoff:3.500A) Processing helix chain 'G' and resid 2093 through 2109 removed outlier: 3.514A pdb=" N HIS G2100 " --> pdb=" O GLU G2096 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N VAL G2103 " --> pdb=" O SER G2099 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ALA G2106 " --> pdb=" O VAL G2102 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N ASP G2109 " --> pdb=" O TRP G2105 " (cutoff:3.500A) Processing helix chain 'G' and resid 2113 through 2130 removed outlier: 3.966A pdb=" N VAL G2117 " --> pdb=" O SER G2113 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ALA G2119 " --> pdb=" O GLU G2115 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N LEU G2123 " --> pdb=" O ALA G2119 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ARG G2126 " --> pdb=" O SER G2122 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N GLN G2127 " --> pdb=" O LEU G2123 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N TYR G2128 " --> pdb=" O LEU G2124 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N GLY G2130 " --> pdb=" O ARG G2126 " (cutoff:3.500A) Processing helix chain 'G' and resid 2131 through 2142 removed outlier: 3.989A pdb=" N ALA G2137 " --> pdb=" O GLU G2133 " (cutoff:3.500A) Proline residue: G2139 - end of helix removed outlier: 5.604A pdb=" N TYR G2142 " --> pdb=" O LEU G2138 " (cutoff:3.500A) Processing helix chain 'G' and resid 2148 through 2169 removed outlier: 3.552A pdb=" N THR G2152 " --> pdb=" O SER G2148 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N GLY G2160 " --> pdb=" O LEU G2156 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N GLN G2161 " --> pdb=" O GLU G2157 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ILE G2162 " --> pdb=" O CYS G2158 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LEU G2165 " --> pdb=" O GLN G2161 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILE G2167 " --> pdb=" O ARG G2163 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N VAL G2168 " --> pdb=" O SER G2164 " (cutoff:3.500A) removed outlier: 5.807A pdb=" N GLN G2169 " --> pdb=" O LEU G2165 " (cutoff:3.500A) Processing helix chain 'G' and resid 2171 through 2189 removed outlier: 3.701A pdb=" N ASN G2176 " --> pdb=" O PRO G2172 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N LEU G2177 " --> pdb=" O GLN G2173 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ASN G2187 " --> pdb=" O GLY G2183 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ASN G2188 " --> pdb=" O ASN G2184 " (cutoff:3.500A) removed outlier: 5.617A 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: 3.867A pdb=" N ALA G2200 " --> pdb=" O ASN G2196 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N LEU G2201 " --> pdb=" O LEU G2197 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N GLY G2202 " --> pdb=" O MET G2198 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 2196 through 2202' Processing helix chain 'G' and resid 2203 through 2217 removed outlier: 3.916A pdb=" N ASN G2213 " --> pdb=" O GLU G2209 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N VAL G2214 " --> pdb=" O VAL G2210 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N LEU G2215 " --> pdb=" O MET G2211 " (cutoff:3.500A) removed outlier: 5.044A pdb=" N GLY G2217 " --> pdb=" O ASN G2213 " (cutoff:3.500A) Processing helix chain 'G' and resid 2225 through 2243 removed outlier: 3.717A pdb=" N VAL G2229 " --> pdb=" O PHE G2225 " (cutoff:3.500A) removed outlier: 6.189A pdb=" N THR G2230 " --> pdb=" O PRO G2226 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N SER G2231 " --> pdb=" O LYS G2227 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N CYS G2233 " --> pdb=" O VAL G2229 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N TYR G2238 " --> pdb=" O ARG G2234 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N PHE G2239 " --> pdb=" O PHE G2235 " (cutoff:3.500A) removed outlier: 5.253A pdb=" N SER G2243 " --> pdb=" O PHE G2239 " (cutoff:3.500A) Processing helix chain 'G' and resid 2244 through 2255 removed outlier: 5.040A pdb=" N ARG G2248 " --> pdb=" O ARG G2244 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N HIS G2253 " --> pdb=" O SER G2249 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N LEU G2254 " --> pdb=" O MET G2250 " (cutoff:3.500A) removed outlier: 5.324A pdb=" N SER G2255 " --> pdb=" O PHE G2251 " (cutoff:3.500A) Processing helix chain 'G' and resid 2256 through 2265 removed outlier: 3.780A pdb=" N ASN G2260 " --> pdb=" O TYR G2256 " (cutoff:3.500A) removed outlier: 5.141A pdb=" N ILE G2263 " --> pdb=" O GLU G2259 " (cutoff:3.500A) removed outlier: 4.364A pdb=" N GLY G2264 " --> pdb=" O ASN G2260 " (cutoff:3.500A) removed outlier: 5.051A pdb=" N LEU G2265 " --> pdb=" O SER G2261 " (cutoff:3.500A) Processing helix chain 'G' and resid 2271 through 2282 removed outlier: 3.629A pdb=" N ALA G2276 " --> pdb=" O PRO G2272 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N VAL G2280 " --> pdb=" O ALA G2276 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N ILE G2281 " --> pdb=" O ALA G2277 " (cutoff:3.500A) removed outlier: 4.938A pdb=" N ASP G2282 " --> pdb=" O ALA G2278 " (cutoff:3.500A) Processing helix chain 'G' and resid 2283 through 2290 removed outlier: 6.017A pdb=" N ALA G2287 " --> pdb=" O ASN G2283 " (cutoff:3.500A) removed outlier: 4.208A pdb=" N LEU G2288 " --> pdb=" O ASN G2284 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N ALA G2289 " --> pdb=" O GLU G2285 " (cutoff:3.500A) Processing helix chain 'G' and resid 2291 through 2308 removed outlier: 6.390A pdb=" N LEU G2295 " --> pdb=" O GLN G2291 " (cutoff:3.500A) removed outlier: 4.890A pdb=" N GLU G2296 " --> pdb=" O GLU G2292 " (cutoff:3.500A) removed outlier: 4.626A pdb=" N LYS G2297 " --> pdb=" O GLN G2293 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N VAL G2299 " --> pdb=" O LEU G2295 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N SER G2300 " --> pdb=" O GLU G2296 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N LEU G2307 " --> pdb=" O ALA G2303 " (cutoff:3.500A) Processing helix chain 'G' and resid 2310 through 2317 removed outlier: 3.809A pdb=" N ALA G2315 " --> pdb=" O PRO G2311 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N LYS G2316 " --> pdb=" O MET G2312 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N GLY G2317 " --> pdb=" O LEU G2313 " (cutoff:3.500A) Processing helix chain 'G' and resid 2324 through 2340 removed outlier: 4.491A pdb=" N GLU G2329 " --> pdb=" O PRO G2325 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N LEU G2332 " --> pdb=" O GLY G2328 " (cutoff:3.500A) removed outlier: 4.848A pdb=" N ASP G2333 " --> pdb=" O GLU G2329 " (cutoff:3.500A) removed outlier: 5.241A pdb=" N PHE G2334 " --> pdb=" O ARG G2330 " (cutoff:3.500A) removed outlier: 6.092A pdb=" N LEU G2335 " --> pdb=" O TYR G2331 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ALA G2338 " --> pdb=" O PHE G2334 " (cutoff:3.500A) removed outlier: 4.555A pdb=" N VAL G2339 " --> pdb=" O LEU G2335 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N PHE G2340 " --> pdb=" O ARG G2336 " (cutoff:3.500A) Processing helix chain 'G' and resid 2346 through 2361 removed outlier: 3.659A pdb=" N ALA G2350 " --> pdb=" O VAL G2346 " (cutoff:3.500A) removed outlier: 5.107A pdb=" N VAL G2352 " --> pdb=" O GLU G2348 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N VAL G2353 " --> pdb=" O ASN G2349 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N LEU G2356 " --> pdb=" O VAL G2352 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N ARG G2359 " --> pdb=" O ARG G2355 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N LYS G2360 " --> pdb=" O LEU G2356 " (cutoff:3.500A) Proline residue: G2361 - end of helix Processing helix chain 'G' and resid 2365 through 2370 removed outlier: 3.909A pdb=" N GLY G2370 " --> pdb=" O PRO G2366 " (cutoff:3.500A) Processing helix chain 'G' and resid 2375 through 2390 removed outlier: 4.087A 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: 4.634A pdb=" N ALA G2421 " --> pdb=" O HIS G2417 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N PHE G2425 " --> pdb=" O ALA G2421 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ILE G2430 " --> pdb=" O TYR G2426 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N ASP G2431 " --> pdb=" O ALA G2427 " (cutoff:3.500A) Processing helix chain 'G' and resid 2440 through 2447 removed outlier: 4.560A pdb=" N ALA G2445 " --> pdb=" O HIS G2441 " (cutoff:3.500A) removed outlier: 4.379A pdb=" N GLY G2446 " --> pdb=" O LEU G2442 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N LYS G2447 " --> pdb=" O ILE G2443 " (cutoff:3.500A) Processing helix chain 'G' and resid 2448 through 2462 removed outlier: 4.483A pdb=" N ARG G2452 " --> pdb=" O GLY G2448 " (cutoff:3.500A) removed outlier: 4.355A 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: 6.438A pdb=" N VAL G2467 " --> pdb=" O LEU G2463 " (cutoff:3.500A) removed outlier: 4.992A pdb=" N GLY G2468 " --> pdb=" O ASP G2464 " (cutoff:3.500A) removed outlier: 3.521A 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: 4.702A pdb=" N VAL G2745 " --> pdb=" O GLU G2741 " (cutoff:3.500A) removed outlier: 5.571A 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: 3.546A pdb=" N ASP G2752 " --> pdb=" O PRO G2748 " (cutoff:3.500A) removed outlier: 4.296A pdb=" N SER G2753 " --> pdb=" O GLU G2749 " (cutoff:3.500A) removed outlier: 4.223A pdb=" N PHE G2754 " --> pdb=" O LYS G2750 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N PHE G2768 " --> pdb=" O GLU G2764 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ASP G2769 " --> pdb=" O LYS G2765 " (cutoff:3.500A) Processing helix chain 'G' and resid 2798 through 2810 removed outlier: 3.567A pdb=" N LYS G2802 " --> pdb=" O SER G2798 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N GLU G2803 " --> pdb=" O GLU G2799 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N TYR G2805 " --> pdb=" O ASP G2801 " (cutoff:3.500A) removed outlier: 3.909A 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: 3.534A pdb=" N ALA G2815 " --> pdb=" O GLU G2811 " (cutoff:3.500A) Processing helix chain 'G' and resid 2868 through 2898 removed outlier: 4.239A pdb=" N MET G2874 " --> pdb=" O GLU G2870 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N TRP G2886 " --> pdb=" O TYR G2882 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N LEU G2894 " --> pdb=" O LYS G2890 " (cutoff:3.500A) removed outlier: 4.251A 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: 3.518A pdb=" N LYS G2916 " --> pdb=" O THR G2912 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ASP G2919 " --> pdb=" O GLU G2915 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N ARG G2920 " --> pdb=" O LYS G2916 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N GLU G2921 " --> pdb=" O ALA G2917 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N LEU G2926 " --> pdb=" O LYS G2922 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N ASN G2933 " --> pdb=" O PHE G2929 " (cutoff:3.500A) removed outlier: 4.201A pdb=" N GLY G2934 " --> pdb=" O LEU G2930 " (cutoff:3.500A) Processing helix chain 'G' and resid 3645 through 3657 Processing helix chain 'G' and resid 3667 through 3683 removed outlier: 4.127A pdb=" N ASP G3671 " --> pdb=" O HIS G3667 " (cutoff:3.500A) removed outlier: 4.951A pdb=" N ARG G3672 " --> pdb=" O SER G3668 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N MET G3673 " --> pdb=" O PHE G3669 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ILE G3674 " --> pdb=" O GLU G3670 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ASP G3675 " --> pdb=" O ASP G3671 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N ASP G3676 " --> pdb=" O ARG G3672 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N LEU G3677 " --> pdb=" O MET G3673 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N SER G3678 " --> pdb=" O ILE G3674 " (cutoff:3.500A) removed outlier: 5.368A pdb=" N GLY G3681 " --> pdb=" O LEU G3677 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU G3682 " --> pdb=" O SER G3678 " (cutoff:3.500A) removed outlier: 4.559A pdb=" N GLN G3683 " --> pdb=" O LYS G3679 " (cutoff:3.500A) Processing helix chain 'G' and resid 3696 through 3712 removed outlier: 3.724A pdb=" N LEU G3710 " --> pdb=" O SER G3706 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N THR G3711 " --> pdb=" O ARG G3707 " (cutoff:3.500A) removed outlier: 5.967A pdb=" N GLU G3712 " --> pdb=" O THR G3708 " (cutoff:3.500A) Processing helix chain 'G' and resid 3719 through 3741 removed outlier: 3.622A pdb=" N MET G3723 " --> pdb=" O ASP G3719 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N ALA G3724 " --> pdb=" O TYR G3720 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N TYR G3725 " --> pdb=" O LEU G3721 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N SER G3732 " --> pdb=" O ILE G3728 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N CYS G3733 " --> pdb=" O MET G3729 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N HIS G3734 " --> pdb=" O ALA G3730 " (cutoff:3.500A) removed outlier: 4.682A pdb=" N GLU G3736 " --> pdb=" O SER G3732 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU G3737 " --> pdb=" O CYS G3733 " (cutoff:3.500A) removed outlier: 5.969A pdb=" N GLY G3739 " --> pdb=" O LEU G3735 " (cutoff:3.500A) removed outlier: 4.489A pdb=" N GLU G3740 " --> pdb=" O GLU G3736 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ASN G3741 " --> pdb=" O GLU G3737 " (cutoff:3.500A) Processing helix chain 'G' and resid 3752 through 3771 removed outlier: 3.920A pdb=" N MET G3758 " --> pdb=" O GLU G3754 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LYS G3760 " --> pdb=" O LYS G3756 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ARG G3762 " --> pdb=" O MET G3758 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N GLN G3766 " --> pdb=" O ARG G3762 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N SER G3768 " --> pdb=" O LEU G3764 " (cutoff:3.500A) removed outlier: 4.245A pdb=" N LEU G3770 " --> pdb=" O GLN G3766 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N HIS G3771 " --> pdb=" O GLN G3767 " (cutoff:3.500A) Processing helix chain 'G' and resid 3772 through 3787 removed outlier: 4.279A pdb=" N GLU G3777 " --> pdb=" O ARG G3773 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N MET G3778 " --> pdb=" O GLY G3774 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N VAL G3779 " --> pdb=" O ALA G3775 " (cutoff:3.500A) removed outlier: 4.687A pdb=" N LEU G3780 " --> pdb=" O ALA G3776 " (cutoff:3.500A) removed outlier: 4.405A pdb=" N GLN G3781 " --> pdb=" O GLU G3777 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N ILE G3783 " --> pdb=" O VAL G3779 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N CYS G3786 " --> pdb=" O MET G3782 " (cutoff:3.500A) removed outlier: 4.953A pdb=" N LYS G3787 " --> pdb=" O ILE G3783 " (cutoff:3.500A) Processing helix chain 'G' and resid 3791 through 3806 removed outlier: 4.469A pdb=" N LYS G3799 " --> pdb=" O SER G3795 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N LEU G3800 " --> pdb=" O SER G3796 " (cutoff:3.500A) removed outlier: 3.994A 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: 6.727A pdb=" N GLN G3830 " --> pdb=" O VAL G3826 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N SER G3831 " --> pdb=" O GLY G3827 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N GLN G3837 " --> pdb=" O GLN G3833 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N CYS G3839 " --> pdb=" O LEU G3835 " (cutoff:3.500A) Processing helix chain 'G' and resid 3843 through 3857 removed outlier: 3.973A pdb=" N ARG G3849 " --> pdb=" O ASN G3845 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N GLN G3850 " --> pdb=" O ALA G3846 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ASN G3851 " --> pdb=" O PHE G3847 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N LYS G3852 " --> pdb=" O GLU G3848 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N LEU G3856 " --> pdb=" O LYS G3852 " (cutoff:3.500A) removed outlier: 4.446A pdb=" N GLY G3857 " --> pdb=" O ALA G3853 " (cutoff:3.500A) Processing helix chain 'G' and resid 3863 through 3869 removed outlier: 5.299A pdb=" N ASN G3867 " --> pdb=" O GLY G3863 " (cutoff:3.500A) removed outlier: 4.927A pdb=" N ARG G3868 " --> pdb=" O THR G3864 " (cutoff:3.500A) removed outlier: 5.579A pdb=" N GLN G3869 " --> pdb=" O VAL G3865 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 3863 through 3869' Processing helix chain 'G' and resid 3878 through 3893 removed outlier: 3.926A pdb=" N GLN G3882 " --> pdb=" O ASP G3878 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N ASP G3883 " --> pdb=" O GLU G3879 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N PHE G3885 " --> pdb=" O THR G3881 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N CYS G3892 " --> pdb=" O LEU G3888 " (cutoff:3.500A) Processing helix chain 'G' and resid 3896 through 3905 removed outlier: 5.873A pdb=" N GLN G3900 " --> pdb=" O ASN G3896 " (cutoff:3.500A) removed outlier: 4.734A pdb=" N ASN G3901 " --> pdb=" O ASN G3897 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ARG G3904 " --> pdb=" O GLN G3900 " (cutoff:3.500A) Processing helix chain 'G' and resid 3914 through 3939 removed outlier: 3.634A pdb=" N CYS G3918 " --> pdb=" O ASN G3914 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ARG G3925 " --> pdb=" O ASP G3921 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N SER G3929 " --> pdb=" O ARG G3925 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N TRP G3935 " --> pdb=" O SER G3931 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N TYR G3936 " --> pdb=" O ASP G3932 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N TYR G3937 " --> pdb=" O PHE G3933 " (cutoff:3.500A) removed outlier: 4.617A pdb=" N GLY G3939 " --> pdb=" O TRP G3935 " (cutoff:3.500A) Processing helix chain 'G' and resid 3944 through 3970 removed outlier: 3.799A pdb=" N LYS G3953 " --> pdb=" O ARG G3949 " (cutoff:3.500A) removed outlier: 4.926A pdb=" N ALA G3954 " --> pdb=" O ASN G3950 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N SER G3956 " --> pdb=" O SER G3952 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N TYR G3968 " --> pdb=" O SER G3964 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N ILE G3969 " --> pdb=" O LEU G3965 " (cutoff:3.500A) Processing helix chain 'G' and resid 3973 through 3984 removed outlier: 3.601A pdb=" N HIS G3982 " --> pdb=" O GLN G3978 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N SER G3983 " --> pdb=" O SER G3979 " (cutoff:3.500A) removed outlier: 4.943A pdb=" N ARG G3984 " --> pdb=" O LEU G3980 " (cutoff:3.500A) Processing helix chain 'G' and resid 3985 through 4004 removed outlier: 3.650A pdb=" N VAL G3990 " --> pdb=" O TRP G3986 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N GLY G3991 " --> pdb=" O ASP G3987 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N PHE G3992 " --> pdb=" O ALA G3988 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N LEU G3993 " --> pdb=" O VAL G3989 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N HIS G3998 " --> pdb=" O HIS G3994 " (cutoff:3.500A) removed outlier: 4.208A pdb=" N MET G4000 " --> pdb=" O PHE G3996 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N MET G4001 " --> pdb=" O ALA G3997 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N ALA G4004 " --> pdb=" O MET G4000 " (cutoff:3.500A) Processing helix chain 'G' and resid 4009 through 4032 removed outlier: 3.541A pdb=" N GLU G4015 " --> pdb=" O GLU G4011 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ASP G4018 " --> pdb=" O LYS G4014 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N LEU G4019 " --> pdb=" O GLU G4015 " (cutoff:3.500A) removed outlier: 4.362A pdb=" N LYS G4021 " --> pdb=" O LEU G4017 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N MET G4026 " --> pdb=" O ASP G4022 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N LEU G4027 " --> pdb=" O MET G4023 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N LEU G4031 " --> pdb=" O LEU G4027 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N GLU G4032 " --> pdb=" O LEU G4028 " (cutoff:3.500A) Processing helix chain 'G' and resid 4038 through 4052 removed outlier: 5.975A pdb=" N ARG G4042 " --> pdb=" O GLY G4038 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N GLN G4043 " --> pdb=" O MET G4039 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N ASP G4046 " --> pdb=" O ARG G4042 " (cutoff:3.500A) Processing helix chain 'G' and resid 4053 through 4072 removed outlier: 3.768A pdb=" N MET G4057 " --> pdb=" O SER G4053 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N PHE G4065 " --> pdb=" O PHE G4061 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N LYS G4069 " --> pdb=" O PHE G4065 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N ASP G4070 " --> pdb=" O LEU G4066 " (cutoff:3.500A) Processing helix chain 'G' and resid 4074 through 4081 removed outlier: 5.270A pdb=" N TYR G4080 " --> pdb=" O ALA G4076 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N VAL G4081 " --> pdb=" O PHE G4077 " (cutoff:3.500A) Processing helix chain 'G' and resid 4089 through 4101 removed outlier: 3.954A pdb=" N PHE G4093 " --> pdb=" O SER G4089 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N MET G4097 " --> pdb=" O PHE G4093 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N ASP G4098 " --> pdb=" O GLN G4094 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N GLN G4100 " --> pdb=" O ALA G4096 " (cutoff:3.500A) removed outlier: 5.006A pdb=" N LYS G4101 " --> pdb=" O MET G4097 " (cutoff:3.500A) Processing helix chain 'G' and resid 4104 through 4116 removed outlier: 5.078A pdb=" N GLU G4116 " --> pdb=" O LEU G4112 " (cutoff:3.500A) Processing helix chain 'G' and resid 4124 through 4134 removed outlier: 4.078A pdb=" N ASN G4130 " --> pdb=" O GLU G4126 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N PHE G4132 " --> pdb=" O PHE G4128 " (cutoff:3.500A) removed outlier: 4.374A pdb=" N GLN G4133 " --> pdb=" O ALA G4129 " (cutoff:3.500A) removed outlier: 4.792A pdb=" N GLU G4134 " --> pdb=" O ASN G4130 " (cutoff:3.500A) Processing helix chain 'G' and resid 4136 through 4154 removed outlier: 3.716A pdb=" N LEU G4146 " --> pdb=" O ASN G4142 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N THR G4148 " --> pdb=" O ALA G4144 " (cutoff:3.500A) Processing helix chain 'G' and resid 4157 through 4168 removed outlier: 3.690A pdb=" N ARG G4161 " --> pdb=" O ASP G4157 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ASN G4162 " --> pdb=" O PRO G4158 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N PHE G4163 " --> pdb=" O ARG G4159 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N GLU G4165 " --> pdb=" O ARG G4161 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N GLU G4168 " --> pdb=" O LEU G4164 " (cutoff:3.500A) Processing helix chain 'G' and resid 4169 through 4179 Proline residue: G4176 - end of helix removed outlier: 5.913A pdb=" N GLY G4179 " --> pdb=" O ARG G4175 " (cutoff:3.500A) Processing helix chain 'G' and resid 4198 through 4207 removed outlier: 4.951A pdb=" N ARG G4202 " --> pdb=" O SER G4198 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N ALA G4203 " --> pdb=" O GLU G4199 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N TRP G4205 " --> pdb=" O ASN G4201 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLU G4206 " --> pdb=" O ARG G4202 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N MET G4207 " --> pdb=" O ALA G4203 " (cutoff:3.500A) Processing helix chain 'G' and resid 4208 through 4225 removed outlier: 3.791A pdb=" N SER G4213 " --> pdb=" O GLN G4209 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N PHE G4219 " --> pdb=" O ARG G4215 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ASP G4220 " --> pdb=" O GLN G4216 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N VAL G4222 " --> pdb=" O ILE G4218 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ASN G4223 " --> pdb=" O PHE G4219 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N GLY G4225 " --> pdb=" O VAL G4221 " (cutoff:3.500A) Processing helix chain 'G' and resid 4227 through 4253 removed outlier: 4.473A pdb=" N MET G4231 " --> pdb=" O GLU G4227 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N PHE G4243 " --> pdb=" O GLU G4239 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N GLU G4244 " --> pdb=" O ASP G4240 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ALA G4249 " --> pdb=" O MET G4245 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N GLN G4250 " --> pdb=" O GLN G4246 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ILE G4251 " --> pdb=" O ILE G4247 " (cutoff:3.500A) removed outlier: 4.302A pdb=" N SER G4252 " --> pdb=" O ALA G4248 " (cutoff:3.500A) removed outlier: 6.394A pdb=" N GLU G4253 " --> pdb=" O ALA G4249 " (cutoff:3.500A) Processing helix chain 'G' and resid 4541 through 4559 removed outlier: 5.584A pdb=" N GLU G4545 " --> pdb=" O TRP G4541 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N VAL G4546 " --> pdb=" O GLY G4542 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VAL G4549 " --> pdb=" O GLU G4545 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ASN G4558 " --> pdb=" O TYR G4554 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N PHE G4559 " --> pdb=" O LEU G4555 " (cutoff:3.500A) Processing helix chain 'G' and resid 4560 through 4580 removed outlier: 3.782A pdb=" N ALA G4572 " --> pdb=" O PHE G4568 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LEU G4577 " --> pdb=" O ILE G4573 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU G4578 " --> pdb=" O ASN G4574 " (cutoff:3.500A) removed outlier: 4.930A pdb=" N PHE G4579 " --> pdb=" O PHE G4575 " (cutoff:3.500A) removed outlier: 5.083A pdb=" N TYR G4580 " --> pdb=" O ILE G4576 " (cutoff:3.500A) Processing helix chain 'G' and resid 4640 through 4683 removed outlier: 4.746A pdb=" N TRP G4644 " --> pdb=" O GLU G4640 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N LEU G4648 " --> pdb=" O TRP G4644 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N LEU G4649 " --> pdb=" O CYS G4645 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N ILE G4659 " --> pdb=" O PHE G4655 " (cutoff:3.500A) removed outlier: 4.817A pdb=" N VAL G4666 " --> pdb=" O ASN G4662 " (cutoff:3.500A) Proline residue: G4667 - end of helix removed outlier: 5.176A pdb=" N ILE G4670 " --> pdb=" O VAL G4666 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ARG G4673 " --> pdb=" O VAL G4669 " (cutoff:3.500A) Processing helix chain 'G' and resid 4696 through 4707 removed outlier: 3.594A pdb=" N GLN G4700 " --> pdb=" O ASP G4696 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASP G4702 " --> pdb=" O LYS G4698 " (cutoff:3.500A) removed outlier: 4.528A pdb=" N ARG G4703 " --> pdb=" O GLY G4699 " (cutoff:3.500A) removed outlier: 5.102A pdb=" N LEU G4704 " --> pdb=" O GLN G4700 " (cutoff:3.500A) removed outlier: 4.695A pdb=" N VAL G4705 " --> pdb=" O TRP G4701 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N LEU G4706 " --> pdb=" O ASP G4702 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N ASN G4707 " --> pdb=" O ARG G4703 " (cutoff:3.500A) Processing helix chain 'G' and resid 4719 through 4728 removed outlier: 3.648A pdb=" N LYS G4723 " --> pdb=" O PHE G4719 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N LEU G4725 " --> pdb=" O LYS G4721 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASP G4726 " --> pdb=" O ARG G4722 " (cutoff:3.500A) Processing helix chain 'G' and resid 4733 through 4742 removed outlier: 4.986A pdb=" N GLY G4742 " --> pdb=" O ALA G4738 " (cutoff:3.500A) Processing helix chain 'G' and resid 4746 through 4754 removed outlier: 5.764A pdb=" N THR G4751 " --> pdb=" O SER G4747 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ALA G4752 " --> pdb=" O LEU G4748 " (cutoff:3.500A) removed outlier: 4.654A pdb=" N ASN G4754 " --> pdb=" O ILE G4750 " (cutoff:3.500A) Processing helix chain 'G' and resid 4772 through 4787 removed outlier: 5.521A pdb=" N ASN G4787 " --> pdb=" O ILE G4783 " (cutoff:3.500A) Processing helix chain 'G' and resid 4788 through 4803 removed outlier: 3.501A pdb=" N LEU G4792 " --> pdb=" O SER G4788 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N MET G4796 " --> pdb=" O LEU G4792 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N MET G4798 " --> pdb=" O TRP G4794 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N SER G4799 " --> pdb=" O TYR G4795 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N LEU G4800 " --> pdb=" O MET G4796 " (cutoff:3.500A) Processing helix chain 'G' and resid 4807 through 4820 removed outlier: 4.505A pdb=" N ALA G4811 " --> pdb=" O PHE G4807 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N HIS G4812 " --> pdb=" O PHE G4808 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU G4813 " --> pdb=" O PHE G4809 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N LEU G4814 " --> pdb=" O ALA G4810 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N ASP G4815 " --> pdb=" O ALA G4811 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N ILE G4816 " --> pdb=" O HIS G4812 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N MET G4818 " --> pdb=" O LEU G4814 " (cutoff:3.500A) removed outlier: 4.172A pdb=" N GLY G4819 " --> pdb=" O ASP G4815 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N VAL G4820 " --> pdb=" O ILE G4816 " (cutoff:3.500A) Processing helix chain 'G' and resid 4821 through 4832 removed outlier: 3.802A pdb=" N VAL G4830 " --> pdb=" O ILE G4826 " (cutoff:3.500A) Processing helix chain 'G' and resid 4833 through 4858 removed outlier: 4.102A pdb=" N MET G4839 " --> pdb=" O LYS G4835 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLY G4842 " --> pdb=" O VAL G4838 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ALA G4855 " --> pdb=" O TYR G4851 " (cutoff:3.500A) Processing helix chain 'G' and resid 4878 through 4889 removed outlier: 3.895A pdb=" N CYS G4882 " --> pdb=" O ASP G4878 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N MET G4887 " --> pdb=" O TYR G4883 " (cutoff:3.500A) Processing helix chain 'G' and resid 4897 through 4902 removed outlier: 4.517A pdb=" N ILE G4901 " --> pdb=" O ILE G4897 " (cutoff:3.500A) removed outlier: 7.075A 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: 3.615A pdb=" N VAL G4914 " --> pdb=" O GLU G4910 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N VAL G4915 " --> pdb=" O LEU G4911 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N VAL G4924 " --> pdb=" O PHE G4920 " (cutoff:3.500A) Processing helix chain 'G' and resid 4928 through 4956 removed outlier: 4.155A pdb=" N ILE G4936 " --> pdb=" O ILE G4932 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N ILE G4937 " --> pdb=" O GLN G4933 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE G4940 " --> pdb=" O ILE G4936 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N ARG G4944 " --> pdb=" O PHE G4940 " (cutoff:3.500A) removed outlier: 4.430A pdb=" N ASP G4945 " --> pdb=" O GLY G4941 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLN G4947 " --> pdb=" O LEU G4943 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N VAL G4950 " --> pdb=" O GLN G4946 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N LYS G4951 " --> pdb=" O GLN G4947 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N MET G4954 " --> pdb=" O VAL G4950 " (cutoff:3.500A) Processing helix chain 'G' and resid 4964 through 4970 removed outlier: 4.142A pdb=" N PHE G4968 " --> pdb=" O GLY G4964 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N THR G4970 " --> pdb=" O ASP G4966 " (cutoff:3.500A) Processing helix chain 'G' and resid 4973 through 4981 Processing helix chain 'G' and resid 4984 through 4999 removed outlier: 6.874A pdb=" N TYR G4988 " --> pdb=" O ASN G4984 " (cutoff:3.500A) removed outlier: 4.878A pdb=" N MET G4989 " --> pdb=" O LEU G4985 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N MET G4993 " --> pdb=" O MET G4989 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N LEU G4995 " --> pdb=" O PHE G4991 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N ASN G4997 " --> pdb=" O MET G4993 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N LYS G4998 " --> pdb=" O TYR G4994 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N ASP G4999 " --> pdb=" O LEU G4995 " (cutoff:3.500A) Processing helix chain 'G' and resid 5004 through 5017 removed outlier: 3.841A pdb=" N TYR G5009 " --> pdb=" O GLY G5005 " (cutoff:3.500A) Processing helix chain 'G' and resid 5027 through 5033 removed outlier: 5.507A pdb=" N GLN G5031 " --> pdb=" O CYS G5027 " (cutoff:3.500A) Processing sheet with id= 1, first strand: chain 'F' and resid 2 through 7 removed outlier: 3.937A pdb=" N GLU F 3 " --> pdb=" O THR F 75 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N THR F 75 " --> pdb=" O GLU F 3 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N GLU F 5 " --> pdb=" O LYS F 73 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LYS F 73 " --> pdb=" O GLU F 5 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N GLN F 70 " --> pdb=" O LEU F 103 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VAL F 101 " --> pdb=" O ALA F 72 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N PHE F 99 " --> pdb=" O LEU F 74 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N GLU F 102 " --> pdb=" O HIS F 25 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N VAL F 23 " --> pdb=" O LEU F 104 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'A' and resid 2 through 7 removed outlier: 3.936A pdb=" N GLU A 3 " --> pdb=" O THR A 75 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N THR A 75 " --> pdb=" O GLU A 3 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N GLU A 5 " --> pdb=" O LYS A 73 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LYS A 73 " --> pdb=" O GLU A 5 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N GLN A 70 " --> pdb=" O LEU A 103 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL A 101 " --> pdb=" O ALA A 72 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N PHE A 99 " --> pdb=" O LEU A 74 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N GLU A 102 " --> pdb=" O HIS A 25 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N VAL A 23 " --> pdb=" O LEU A 104 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'H' and resid 2 through 7 removed outlier: 3.936A pdb=" N GLU H 3 " --> pdb=" O THR H 75 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N THR H 75 " --> pdb=" O GLU H 3 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N GLU H 5 " --> pdb=" O LYS H 73 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LYS H 73 " --> pdb=" O GLU H 5 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N GLN H 70 " --> pdb=" O LEU H 103 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL H 101 " --> pdb=" O ALA H 72 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N PHE H 99 " --> pdb=" O LEU H 74 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N GLU H 102 " --> pdb=" O HIS H 25 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N VAL H 23 " --> pdb=" O LEU H 104 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'J' and resid 2 through 7 removed outlier: 3.937A pdb=" N GLU J 3 " --> pdb=" O THR J 75 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N THR J 75 " --> pdb=" O GLU J 3 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N GLU J 5 " --> pdb=" O LYS J 73 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LYS J 73 " --> pdb=" O GLU J 5 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N GLN J 70 " --> pdb=" O LEU J 103 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL J 101 " --> pdb=" O ALA J 72 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N PHE J 99 " --> pdb=" O LEU J 74 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N GLU J 102 " --> pdb=" O HIS J 25 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N VAL J 23 " --> pdb=" O LEU J 104 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'B' and resid 47 through 52 removed outlier: 5.183A pdb=" N LYS B 34 " --> pdb=" O THR B 52 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N LEU B 33 " --> pdb=" O ALA B 26 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N LEU B 37 " --> pdb=" O LEU B 22 " (cutoff:3.500A) removed outlier: 5.323A pdb=" N LEU B 22 " --> pdb=" O LEU B 37 " (cutoff:3.500A) removed outlier: 10.694A pdb=" N ALA B 39 " --> pdb=" O VAL B 20 " (cutoff:3.500A) removed outlier: 13.631A pdb=" N VAL B 20 " --> pdb=" O ALA B 39 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'B' and resid 67 through 70 removed outlier: 6.832A pdb=" N LEU B 108 " --> pdb=" O GLU B 70 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'B' and resid 149 through 153 removed outlier: 8.699A pdb=" N ASP B 168 " --> pdb=" O ALA B 153 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'B' and resid 230 through 233 No H-bonds generated for sheet with id= 8 Processing sheet with id= 9, first strand: chain 'B' and resid 280 through 284 removed outlier: 3.653A pdb=" N LEU B 262 " --> pdb=" O HIS B 218 " (cutoff:3.500A) removed outlier: 4.670A pdb=" N HIS B 218 " --> pdb=" O LEU B 262 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N THR B 391 " --> pdb=" O ARG B 221 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N PHE B 389 " --> pdb=" O PHE B 223 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'B' and resid 289 through 293 Processing sheet with id= 11, first strand: chain 'B' and resid 357 through 361 removed outlier: 6.895A pdb=" N LYS B 375 " --> pdb=" O ALA B 360 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'B' and resid 634 through 639 removed outlier: 4.961A pdb=" N TRP B1626 " --> pdb=" O PHE B 791 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N PHE B 791 " --> pdb=" O TRP B1626 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N CYS B1630 " --> pdb=" O VAL B 787 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'B' and resid 661 through 669 removed outlier: 6.849A pdb=" N TRP B 662 " --> pdb=" O CYS B 747 " (cutoff:3.500A) removed outlier: 5.058A pdb=" N CYS B 747 " --> pdb=" O TRP B 662 " (cutoff:3.500A) removed outlier: 6.254A pdb=" N PHE B 664 " --> pdb=" O SER B 745 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N SER B 745 " --> pdb=" O PHE B 664 " (cutoff:3.500A) removed outlier: 6.232A pdb=" N VAL B 666 " --> pdb=" O VAL B 743 " (cutoff:3.500A) removed outlier: 4.315A pdb=" N VAL B 743 " --> pdb=" O VAL B 666 " (cutoff:3.500A) removed outlier: 6.670A pdb=" N VAL B 668 " --> pdb=" O GLU B 741 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'B' and resid 714 through 717 Processing sheet with id= 15, first strand: chain 'B' and resid 719 through 723 removed outlier: 7.070A pdb=" N LEU B 719 " --> pdb=" O VAL B 730 " (cutoff:3.500A) removed outlier: 4.452A pdb=" N VAL B 730 " --> pdb=" O LEU B 719 " (cutoff:3.500A) removed outlier: 4.350A pdb=" N ARG B 728 " --> pdb=" O LEU B 721 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N THR B 723 " --> pdb=" O VAL B 726 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'B' and resid 838 through 841 removed outlier: 5.503A pdb=" N GLN B1198 " --> pdb=" O GLY B 841 " (cutoff:3.500A) removed outlier: 6.986A pdb=" N VAL B1199 " --> pdb=" O VAL B1095 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N VAL B1095 " --> pdb=" O VAL B1199 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N GLY B1086 " --> pdb=" O LEU B1155 " (cutoff:3.500A) removed outlier: 4.362A pdb=" N ASP B1147 " --> pdb=" O ALA B1094 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'B' and resid 891 through 894 removed outlier: 3.960A 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: 3.783A pdb=" N ARG B1101 " --> pdb=" O SER B1193 " (cutoff:3.500A) removed outlier: 6.775A pdb=" N GLU B1099 " --> pdb=" O GLY B1195 " (cutoff:3.500A) removed outlier: 7.430A pdb=" N MET B1100 " --> pdb=" O GLY B1126 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N GLY B1126 " --> pdb=" O MET B1100 " (cutoff:3.500A) removed outlier: 4.818A pdb=" N GLY B1129 " --> pdb=" O PHE B1139 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'B' and resid 4180 through 4184 removed outlier: 3.627A pdb=" N ILE B4181 " --> pdb=" O ILE B4193 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N ILE B4193 " --> pdb=" O ILE B4181 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'B' and resid 1087 through 1090 Processing sheet with id= 22, first strand: chain 'E' and resid 47 through 52 removed outlier: 5.182A pdb=" N LYS E 34 " --> pdb=" O THR E 52 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N LEU E 33 " --> pdb=" O ALA E 26 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N LEU E 37 " --> pdb=" O LEU E 22 " (cutoff:3.500A) removed outlier: 5.323A pdb=" N LEU E 22 " --> pdb=" O LEU E 37 " (cutoff:3.500A) removed outlier: 10.694A pdb=" N ALA E 39 " --> pdb=" O VAL E 20 " (cutoff:3.500A) removed outlier: 13.632A pdb=" N VAL E 20 " --> pdb=" O ALA E 39 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'E' and resid 67 through 70 removed outlier: 6.832A pdb=" N LEU E 108 " --> pdb=" O GLU E 70 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'E' and resid 149 through 153 removed outlier: 8.699A pdb=" N ASP E 168 " --> pdb=" O ALA E 153 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'E' and resid 230 through 233 No H-bonds generated for sheet with id= 25 Processing sheet with id= 26, first strand: chain 'E' and resid 280 through 284 removed outlier: 3.653A pdb=" N LEU E 262 " --> pdb=" O HIS E 218 " (cutoff:3.500A) removed outlier: 4.669A pdb=" N HIS E 218 " --> pdb=" O LEU E 262 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N THR E 391 " --> pdb=" O ARG E 221 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N PHE E 389 " --> pdb=" O PHE E 223 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'E' and resid 289 through 293 Processing sheet with id= 28, first strand: chain 'E' and resid 357 through 361 removed outlier: 6.895A pdb=" N LYS E 375 " --> pdb=" O ALA E 360 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'E' and resid 634 through 639 removed outlier: 4.961A pdb=" N TRP E1626 " --> pdb=" O PHE E 791 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N PHE E 791 " --> pdb=" O TRP E1626 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N CYS E1630 " --> pdb=" O VAL E 787 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'E' and resid 661 through 669 removed outlier: 6.849A pdb=" N TRP E 662 " --> pdb=" O CYS E 747 " (cutoff:3.500A) removed outlier: 5.058A pdb=" N CYS E 747 " --> pdb=" O TRP E 662 " (cutoff:3.500A) removed outlier: 6.254A pdb=" N PHE E 664 " --> pdb=" O SER E 745 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N SER E 745 " --> pdb=" O PHE E 664 " (cutoff:3.500A) removed outlier: 6.232A pdb=" N VAL E 666 " --> pdb=" O VAL E 743 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N VAL E 743 " --> pdb=" O VAL E 666 " (cutoff:3.500A) removed outlier: 6.669A pdb=" N VAL E 668 " --> pdb=" O GLU E 741 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'E' and resid 714 through 717 Processing sheet with id= 32, first strand: chain 'E' and resid 719 through 723 removed outlier: 7.070A pdb=" N LEU E 719 " --> pdb=" O VAL E 730 " (cutoff:3.500A) removed outlier: 4.451A pdb=" N VAL E 730 " --> pdb=" O LEU E 719 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ARG E 728 " --> pdb=" O LEU E 721 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N THR E 723 " --> pdb=" O VAL E 726 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'E' and resid 838 through 841 removed outlier: 5.502A pdb=" N GLN E1198 " --> pdb=" O GLY E 841 " (cutoff:3.500A) removed outlier: 6.985A pdb=" N VAL E1199 " --> pdb=" O VAL E1095 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N VAL E1095 " --> pdb=" O VAL E1199 " (cutoff:3.500A) removed outlier: 6.472A pdb=" N GLY E1086 " --> pdb=" O LEU E1155 " (cutoff:3.500A) removed outlier: 4.361A pdb=" N ASP E1147 " --> pdb=" O ALA E1094 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'E' and resid 891 through 894 removed outlier: 3.960A pdb=" N GLY E 894 " --> pdb=" O HIS E 904 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'E' and resid 938 through 941 Processing sheet with id= 36, first strand: chain 'E' and resid 1072 through 1076 removed outlier: 3.782A pdb=" N ARG E1101 " --> pdb=" O SER E1193 " (cutoff:3.500A) removed outlier: 6.775A pdb=" N GLU E1099 " --> pdb=" O GLY E1195 " (cutoff:3.500A) removed outlier: 7.430A pdb=" N MET E1100 " --> pdb=" O GLY E1126 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N GLY E1126 " --> pdb=" O MET E1100 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N GLY E1129 " --> pdb=" O PHE E1139 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'E' and resid 4180 through 4184 removed outlier: 3.628A pdb=" N ILE E4181 " --> pdb=" O ILE E4193 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N ILE E4193 " --> pdb=" O ILE E4181 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'E' and resid 1087 through 1090 Processing sheet with id= 39, first strand: chain 'I' and resid 47 through 52 removed outlier: 5.182A pdb=" N LYS I 34 " --> pdb=" O THR I 52 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N LEU I 33 " --> pdb=" O ALA I 26 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N LEU I 37 " --> pdb=" O LEU I 22 " (cutoff:3.500A) removed outlier: 5.323A pdb=" N LEU I 22 " --> pdb=" O LEU I 37 " (cutoff:3.500A) removed outlier: 10.693A pdb=" N ALA I 39 " --> pdb=" O VAL I 20 " (cutoff:3.500A) removed outlier: 13.632A pdb=" N VAL I 20 " --> pdb=" O ALA I 39 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'I' and resid 67 through 70 removed outlier: 6.833A pdb=" N LEU I 108 " --> pdb=" O GLU I 70 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'I' and resid 149 through 153 removed outlier: 8.699A pdb=" N ASP I 168 " --> pdb=" O ALA I 153 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'I' and resid 230 through 233 No H-bonds generated for sheet with id= 42 Processing sheet with id= 43, first strand: chain 'I' and resid 280 through 284 removed outlier: 3.653A pdb=" N LEU I 262 " --> pdb=" O HIS I 218 " (cutoff:3.500A) removed outlier: 4.670A pdb=" N HIS I 218 " --> pdb=" O LEU I 262 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N THR I 391 " --> pdb=" O ARG I 221 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N PHE I 389 " --> pdb=" O PHE I 223 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'I' and resid 289 through 293 Processing sheet with id= 45, first strand: chain 'I' and resid 357 through 361 removed outlier: 6.895A pdb=" N LYS I 375 " --> pdb=" O ALA I 360 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'I' and resid 634 through 639 removed outlier: 4.961A pdb=" N TRP I1626 " --> pdb=" O PHE I 791 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N PHE I 791 " --> pdb=" O TRP I1626 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N CYS I1630 " --> pdb=" O VAL I 787 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'I' and resid 661 through 669 removed outlier: 6.850A pdb=" N TRP I 662 " --> pdb=" O CYS I 747 " (cutoff:3.500A) removed outlier: 5.058A pdb=" N CYS I 747 " --> pdb=" O TRP I 662 " (cutoff:3.500A) removed outlier: 6.254A pdb=" N PHE I 664 " --> pdb=" O SER I 745 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N SER I 745 " --> pdb=" O PHE I 664 " (cutoff:3.500A) removed outlier: 6.231A pdb=" N VAL I 666 " --> pdb=" O VAL I 743 " (cutoff:3.500A) removed outlier: 4.314A pdb=" N VAL I 743 " --> pdb=" O VAL I 666 " (cutoff:3.500A) removed outlier: 6.670A pdb=" N VAL I 668 " --> pdb=" O GLU I 741 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'I' and resid 714 through 717 Processing sheet with id= 49, first strand: chain 'I' and resid 719 through 723 removed outlier: 7.071A pdb=" N LEU I 719 " --> pdb=" O VAL I 730 " (cutoff:3.500A) removed outlier: 4.451A pdb=" N VAL I 730 " --> pdb=" O LEU I 719 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ARG I 728 " --> pdb=" O LEU I 721 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N THR I 723 " --> pdb=" O VAL I 726 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'I' and resid 838 through 841 removed outlier: 5.502A pdb=" N GLN I1198 " --> pdb=" O GLY I 841 " (cutoff:3.500A) removed outlier: 6.985A pdb=" N VAL I1199 " --> pdb=" O VAL I1095 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N VAL I1095 " --> pdb=" O VAL I1199 " (cutoff:3.500A) removed outlier: 6.474A pdb=" N GLY I1086 " --> pdb=" O LEU I1155 " (cutoff:3.500A) removed outlier: 4.362A pdb=" N ASP I1147 " --> pdb=" O ALA I1094 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'I' and resid 891 through 894 removed outlier: 3.960A pdb=" N GLY I 894 " --> pdb=" O HIS I 904 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'I' and resid 938 through 941 Processing sheet with id= 53, first strand: chain 'I' and resid 1072 through 1076 removed outlier: 3.783A pdb=" N ARG I1101 " --> pdb=" O SER I1193 " (cutoff:3.500A) removed outlier: 6.776A pdb=" N GLU I1099 " --> pdb=" O GLY I1195 " (cutoff:3.500A) removed outlier: 7.430A pdb=" N MET I1100 " --> pdb=" O GLY I1126 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N GLY I1126 " --> pdb=" O MET I1100 " (cutoff:3.500A) removed outlier: 4.818A pdb=" N GLY I1129 " --> pdb=" O PHE I1139 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'I' and resid 4180 through 4184 removed outlier: 3.628A pdb=" N ILE I4181 " --> pdb=" O ILE I4193 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N ILE I4193 " --> pdb=" O ILE I4181 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'I' and resid 1087 through 1090 Processing sheet with id= 56, first strand: chain 'G' and resid 47 through 52 removed outlier: 5.182A pdb=" N LYS G 34 " --> pdb=" O THR G 52 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N LEU G 33 " --> pdb=" O ALA G 26 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N LEU G 37 " --> pdb=" O LEU G 22 " (cutoff:3.500A) removed outlier: 5.322A pdb=" N LEU G 22 " --> pdb=" O LEU G 37 " (cutoff:3.500A) removed outlier: 10.694A pdb=" N ALA G 39 " --> pdb=" O VAL G 20 " (cutoff:3.500A) removed outlier: 13.631A pdb=" N VAL G 20 " --> pdb=" O ALA G 39 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'G' and resid 67 through 70 removed outlier: 6.833A pdb=" N LEU G 108 " --> pdb=" O GLU G 70 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'G' and resid 149 through 153 removed outlier: 8.700A pdb=" N ASP G 168 " --> pdb=" O ALA G 153 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'G' and resid 230 through 233 No H-bonds generated for sheet with id= 59 Processing sheet with id= 60, first strand: chain 'G' and resid 280 through 284 removed outlier: 3.653A pdb=" N LEU G 262 " --> pdb=" O HIS G 218 " (cutoff:3.500A) removed outlier: 4.669A pdb=" N HIS G 218 " --> pdb=" O LEU G 262 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N THR G 391 " --> pdb=" O ARG G 221 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N PHE G 389 " --> pdb=" O PHE G 223 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'G' and resid 289 through 293 Processing sheet with id= 62, first strand: chain 'G' and resid 357 through 361 removed outlier: 6.895A pdb=" N LYS G 375 " --> pdb=" O ALA G 360 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'G' and resid 634 through 639 removed outlier: 4.961A pdb=" N TRP G1626 " --> pdb=" O PHE G 791 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N PHE G 791 " --> pdb=" O TRP G1626 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N CYS G1630 " --> pdb=" O VAL G 787 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'G' and resid 661 through 669 removed outlier: 6.850A pdb=" N TRP G 662 " --> pdb=" O CYS G 747 " (cutoff:3.500A) removed outlier: 5.058A pdb=" N CYS G 747 " --> pdb=" O TRP G 662 " (cutoff:3.500A) removed outlier: 6.254A pdb=" N PHE G 664 " --> pdb=" O SER G 745 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N SER G 745 " --> pdb=" O PHE G 664 " (cutoff:3.500A) removed outlier: 6.231A pdb=" N VAL G 666 " --> pdb=" O VAL G 743 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N VAL G 743 " --> pdb=" O VAL G 666 " (cutoff:3.500A) removed outlier: 6.671A pdb=" N VAL G 668 " --> pdb=" O GLU G 741 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'G' and resid 714 through 717 Processing sheet with id= 66, first strand: chain 'G' and resid 719 through 723 removed outlier: 7.071A pdb=" N LEU G 719 " --> pdb=" O VAL G 730 " (cutoff:3.500A) removed outlier: 4.451A pdb=" N VAL G 730 " --> pdb=" O LEU G 719 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ARG G 728 " --> pdb=" O LEU G 721 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N THR G 723 " --> pdb=" O VAL G 726 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'G' and resid 838 through 841 removed outlier: 5.503A pdb=" N GLN G1198 " --> pdb=" O GLY G 841 " (cutoff:3.500A) removed outlier: 6.985A pdb=" N VAL G1199 " --> pdb=" O VAL G1095 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N VAL G1095 " --> pdb=" O VAL G1199 " (cutoff:3.500A) removed outlier: 6.474A pdb=" N GLY G1086 " --> pdb=" O LEU G1155 " (cutoff:3.500A) removed outlier: 4.363A pdb=" N ASP G1147 " --> pdb=" O ALA G1094 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'G' and resid 891 through 894 removed outlier: 3.959A pdb=" N GLY G 894 " --> pdb=" O HIS G 904 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'G' and resid 938 through 941 Processing sheet with id= 70, first strand: chain 'G' and resid 1072 through 1076 removed outlier: 3.784A pdb=" N ARG G1101 " --> pdb=" O SER G1193 " (cutoff:3.500A) removed outlier: 6.776A pdb=" N GLU G1099 " --> pdb=" O GLY G1195 " (cutoff:3.500A) removed outlier: 7.429A pdb=" N MET G1100 " --> pdb=" O GLY G1126 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N GLY G1126 " --> pdb=" O MET G1100 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N GLY G1129 " --> pdb=" O PHE G1139 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'G' and resid 4180 through 4184 removed outlier: 3.628A pdb=" N ILE G4181 " --> pdb=" O ILE G4193 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N ILE G4193 " --> pdb=" O ILE G4181 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'G' and resid 1087 through 1090 3804 hydrogen bonds defined for protein. 11328 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: 65.17 Time building geometry restraints manager: 36.86 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: 20767 1.31 - 1.43: 31357 1.43 - 1.56: 70556 1.56 - 1.69: 20 1.69 - 1.81: 1020 Bond restraints: 123720 Sorted by residual: bond pdb=" C4 ATP I5101 " pdb=" C5 ATP I5101 " ideal model delta sigma weight residual 1.388 1.463 -0.075 1.00e-02 1.00e+04 5.63e+01 bond pdb=" C4 ATP E5101 " pdb=" C5 ATP E5101 " ideal model delta sigma weight residual 1.388 1.463 -0.075 1.00e-02 1.00e+04 5.61e+01 bond pdb=" C4 ATP G5101 " pdb=" C5 ATP G5101 " ideal model delta sigma weight residual 1.388 1.463 -0.075 1.00e-02 1.00e+04 5.59e+01 bond pdb=" C4 ATP B5101 " pdb=" C5 ATP B5101 " ideal model delta sigma weight residual 1.388 1.463 -0.075 1.00e-02 1.00e+04 5.57e+01 bond pdb=" C5 ATP B5101 " pdb=" C6 ATP B5101 " ideal model delta sigma weight residual 1.409 1.468 -0.059 1.00e-02 1.00e+04 3.51e+01 ... (remaining 123715 not shown) Histogram of bond angle deviations from ideal: 95.47 - 104.36: 1970 104.36 - 113.25: 68222 113.25 - 122.14: 74342 122.14 - 131.03: 23635 131.03 - 139.91: 567 Bond angle restraints: 168736 Sorted by residual: angle pdb=" PB ATP I5101 " pdb=" O3B ATP I5101 " pdb=" PG ATP I5101 " ideal model delta sigma weight residual 139.87 120.69 19.18 1.00e+00 1.00e+00 3.68e+02 angle pdb=" PB ATP E5101 " pdb=" O3B ATP E5101 " pdb=" PG ATP E5101 " ideal model delta sigma weight residual 139.87 120.71 19.16 1.00e+00 1.00e+00 3.67e+02 angle pdb=" PB ATP G5101 " pdb=" O3B ATP G5101 " pdb=" PG ATP G5101 " ideal model delta sigma weight residual 139.87 120.77 19.10 1.00e+00 1.00e+00 3.65e+02 angle pdb=" PB ATP B5101 " pdb=" O3B ATP B5101 " pdb=" PG ATP B5101 " ideal model delta sigma weight residual 139.87 120.80 19.07 1.00e+00 1.00e+00 3.64e+02 angle pdb=" PA ATP E5101 " pdb=" O3A ATP E5101 " pdb=" PB ATP E5101 " ideal model delta sigma weight residual 136.83 121.34 15.49 1.00e+00 1.00e+00 2.40e+02 ... (remaining 168731 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.78: 71182 17.78 - 35.56: 2175 35.56 - 53.34: 383 53.34 - 71.12: 72 71.12 - 88.91: 56 Dihedral angle restraints: 73868 sinusoidal: 23792 harmonic: 50076 Sorted by residual: dihedral pdb=" CA GLY B2343 " pdb=" C GLY B2343 " pdb=" N GLU B2344 " pdb=" CA GLU B2344 " ideal model delta harmonic sigma weight residual -180.00 -121.26 -58.74 0 5.00e+00 4.00e-02 1.38e+02 dihedral pdb=" CA GLY E2343 " pdb=" C GLY E2343 " pdb=" N GLU E2344 " pdb=" CA GLU E2344 " ideal model delta harmonic sigma weight residual -180.00 -121.28 -58.72 0 5.00e+00 4.00e-02 1.38e+02 dihedral pdb=" CA GLY I2343 " pdb=" C GLY I2343 " pdb=" N GLU I2344 " pdb=" CA GLU I2344 " ideal model delta harmonic sigma weight residual -180.00 -121.30 -58.70 0 5.00e+00 4.00e-02 1.38e+02 ... (remaining 73865 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.076: 17457 0.076 - 0.151: 1995 0.151 - 0.227: 223 0.227 - 0.303: 25 0.303 - 0.378: 20 Chirality restraints: 19720 Sorted by residual: chirality pdb=" CG LEU B 131 " pdb=" CB LEU B 131 " pdb=" CD1 LEU B 131 " pdb=" CD2 LEU B 131 " both_signs ideal model delta sigma weight residual False -2.59 -2.21 -0.38 2.00e-01 2.50e+01 3.58e+00 chirality pdb=" CG LEU I 131 " pdb=" CB LEU I 131 " pdb=" CD1 LEU I 131 " pdb=" CD2 LEU I 131 " both_signs ideal model delta sigma weight residual False -2.59 -2.21 -0.38 2.00e-01 2.50e+01 3.53e+00 chirality pdb=" CG LEU E 131 " pdb=" CB LEU E 131 " pdb=" CD1 LEU E 131 " pdb=" CD2 LEU E 131 " both_signs ideal model delta sigma weight residual False -2.59 -2.21 -0.38 2.00e-01 2.50e+01 3.52e+00 ... (remaining 19717 not shown) Planarity restraints: 22200 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C VAL E4666 " 0.069 5.00e-02 4.00e+02 1.05e-01 1.76e+01 pdb=" N PRO E4667 " -0.181 5.00e-02 4.00e+02 pdb=" CA PRO E4667 " 0.049 5.00e-02 4.00e+02 pdb=" CD PRO E4667 " 0.063 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C VAL I4666 " -0.069 5.00e-02 4.00e+02 1.05e-01 1.76e+01 pdb=" N PRO I4667 " 0.181 5.00e-02 4.00e+02 pdb=" CA PRO I4667 " -0.049 5.00e-02 4.00e+02 pdb=" CD PRO I4667 " -0.063 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C VAL B4666 " 0.069 5.00e-02 4.00e+02 1.05e-01 1.75e+01 pdb=" N PRO B4667 " -0.181 5.00e-02 4.00e+02 pdb=" CA PRO B4667 " 0.049 5.00e-02 4.00e+02 pdb=" CD PRO B4667 " 0.063 5.00e-02 4.00e+02 ... (remaining 22197 not shown) Histogram of nonbonded interaction distances: 1.37 - 2.08: 20 2.08 - 2.78: 30656 2.78 - 3.49: 156978 3.49 - 4.19: 270059 4.19 - 4.90: 444188 Nonbonded interactions: 901901 Sorted by model distance: nonbonded pdb=" O UNK I3557 " pdb=" CB UNK I3561 " model vdw 1.373 3.440 nonbonded pdb=" O UNK E3557 " pdb=" CB UNK E3561 " model vdw 1.373 3.440 nonbonded pdb=" O UNK B3557 " pdb=" CB UNK B3561 " model vdw 1.373 3.440 nonbonded pdb=" O UNK G3557 " pdb=" CB UNK G3561 " model vdw 1.373 3.440 nonbonded pdb=" CB UNK G1297 " pdb=" O UNK G1452 " model vdw 1.374 3.440 ... (remaining 901896 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: 2.590 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.550 Construct map_model_manager: 0.110 Extract box with map and model: 17.760 Check model and map are aligned: 1.280 Set scattering table: 0.800 Process input model: 281.710 Find NCS groups from input model: 6.470 Set up NCS constraints: 0.610 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.220 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 314.120 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7778 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 0.084 123720 Z= 0.337 Angle : 0.970 19.180 168736 Z= 0.514 Chirality : 0.051 0.378 19720 Planarity : 0.007 0.105 22200 Dihedral : 10.307 88.906 41300 Min Nonbonded Distance : 1.373 Molprobity Statistics. All-atom Clashscore : 4.58 Ramachandran Plot: Outliers : 0.18 % Allowed : 10.87 % Favored : 88.95 % Rotamer: Outliers : 0.43 % Allowed : 2.83 % Favored : 96.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 3.66 % Twisted General : 0.44 % 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: -5.26 (0.05), residues: 13356 helix: -3.95 (0.03), residues: 5548 sheet: -2.51 (0.14), residues: 1172 loop : -3.24 (0.06), residues: 6636 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.003 TRP I5019 HIS 0.010 0.002 HIS G5003 PHE 0.027 0.003 PHE I1748 TYR 0.035 0.002 TYR G1712 ARG 0.010 0.001 ARG B 392 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26712 Ramachandran restraints generated. 13356 Oldfield, 0 Emsley, 13356 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26712 Ramachandran restraints generated. 13356 Oldfield, 0 Emsley, 13356 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2535 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 44 poor density : 2491 time to evaluate : 9.261 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: F 13 ARG cc_start: 0.8702 (ptt-90) cc_final: 0.8282 (ptt90) REVERT: F 26 TYR cc_start: 0.8764 (p90) cc_final: 0.8403 (p90) REVERT: F 37 ASP cc_start: 0.7063 (t0) cc_final: 0.5800 (t0) REVERT: F 41 ASP cc_start: 0.9142 (m-30) cc_final: 0.8902 (p0) REVERT: F 49 ARG cc_start: 0.8241 (ptm160) cc_final: 0.7987 (ptm160) REVERT: F 61 GLU cc_start: 0.8931 (mt-10) cc_final: 0.8540 (mt-10) REVERT: F 73 LYS cc_start: 0.9190 (tttm) cc_final: 0.8253 (tmtt) REVERT: A 29 MET cc_start: 0.7430 (tpp) cc_final: 0.7228 (tpt) REVERT: A 37 ASP cc_start: 0.6943 (t0) cc_final: 0.6143 (t0) REVERT: A 41 ASP cc_start: 0.9129 (m-30) cc_final: 0.8912 (p0) REVERT: A 49 ARG cc_start: 0.8081 (ptm160) cc_final: 0.7611 (ptp-170) REVERT: A 52 LYS cc_start: 0.8577 (mmtm) cc_final: 0.8080 (mmtp) REVERT: A 73 LYS cc_start: 0.9126 (tttm) cc_final: 0.8206 (tmtt) REVERT: A 96 THR cc_start: 0.9327 (m) cc_final: 0.9083 (p) REVERT: H 37 ASP cc_start: 0.6765 (t0) cc_final: 0.6129 (t0) REVERT: H 49 ARG cc_start: 0.7940 (ptm160) cc_final: 0.7440 (ptp-170) REVERT: H 52 LYS cc_start: 0.8411 (mmtm) cc_final: 0.7943 (mmtp) REVERT: H 73 LYS cc_start: 0.9180 (tttm) cc_final: 0.8374 (tmtt) REVERT: H 96 THR cc_start: 0.9318 (m) cc_final: 0.9100 (p) REVERT: J 26 TYR cc_start: 0.8759 (p90) cc_final: 0.8535 (p90) REVERT: J 37 ASP cc_start: 0.6952 (t0) cc_final: 0.5861 (t0) REVERT: J 49 ARG cc_start: 0.7863 (ptm160) cc_final: 0.7500 (ptp-170) REVERT: J 61 GLU cc_start: 0.8832 (mt-10) cc_final: 0.8453 (mt-10) REVERT: J 73 LYS cc_start: 0.9166 (tttm) cc_final: 0.8404 (tmtt) REVERT: B 33 LEU cc_start: 0.8356 (tp) cc_final: 0.7616 (mp) REVERT: B 44 ASN cc_start: 0.8160 (t0) cc_final: 0.7596 (t0) REVERT: B 78 LEU cc_start: 0.9557 (tp) cc_final: 0.9303 (tp) REVERT: B 197 GLN cc_start: 0.8969 (mt0) cc_final: 0.8630 (mp10) REVERT: B 202 MET cc_start: 0.8819 (mmt) cc_final: 0.8438 (mmm) REVERT: B 260 TRP cc_start: 0.6011 (m100) cc_final: 0.5798 (m100) REVERT: B 334 MET cc_start: 0.8569 (mmm) cc_final: 0.8067 (tpt) REVERT: B 389 PHE cc_start: 0.7757 (p90) cc_final: 0.7262 (p90) REVERT: B 399 GLN cc_start: 0.9136 (tt0) cc_final: 0.8698 (tm-30) REVERT: B 403 MET cc_start: 0.8697 (mtt) cc_final: 0.8363 (mtp) REVERT: B 537 CYS cc_start: 0.8003 (m) cc_final: 0.7615 (m) REVERT: B 635 THR cc_start: 0.7827 (t) cc_final: 0.7566 (t) REVERT: B 637 LEU cc_start: 0.8742 (mt) cc_final: 0.8361 (mt) REVERT: B 667 MET cc_start: 0.7513 (tpt) cc_final: 0.6841 (tpt) REVERT: B 692 TYR cc_start: 0.7614 (m-10) cc_final: 0.6913 (m-10) REVERT: B 826 ILE cc_start: 0.9056 (tt) cc_final: 0.8806 (tp) REVERT: B 1223 PHE cc_start: 0.8086 (m-80) cc_final: 0.7303 (m-80) REVERT: B 1260 MET cc_start: 0.7943 (mmp) cc_final: 0.7567 (mmm) REVERT: B 1713 ASP cc_start: 0.8434 (t70) cc_final: 0.8227 (t0) REVERT: B 1768 THR cc_start: 0.8296 (p) cc_final: 0.7966 (t) REVERT: B 2120 MET cc_start: 0.8963 (mtp) cc_final: 0.8317 (mtp) REVERT: B 2198 MET cc_start: 0.8606 (mmp) cc_final: 0.8216 (mmm) REVERT: B 2423 MET cc_start: 0.8475 (ppp) cc_final: 0.8099 (ppp) REVERT: B 2474 LEU cc_start: 0.7069 (pt) cc_final: 0.6846 (tp) REVERT: B 3665 GLU cc_start: 0.7956 (tp30) cc_final: 0.7168 (tm-30) REVERT: B 3671 ASP cc_start: 0.8529 (t0) cc_final: 0.8079 (t0) REVERT: B 3731 LYS cc_start: 0.9083 (mtpp) cc_final: 0.8723 (ttmt) REVERT: B 3754 GLU cc_start: 0.8178 (tm-30) cc_final: 0.7910 (tm-30) REVERT: B 3758 MET cc_start: 0.8710 (mmm) cc_final: 0.7756 (tpt) REVERT: B 3778 MET cc_start: 0.8332 (ppp) cc_final: 0.8111 (ppp) REVERT: B 3796 SER cc_start: 0.9374 (m) cc_final: 0.9064 (t) REVERT: B 3805 LEU cc_start: 0.8992 (OUTLIER) cc_final: 0.8362 (pp) REVERT: B 4001 MET cc_start: 0.9230 (mmt) cc_final: 0.8809 (tpp) REVERT: B 4035 VAL cc_start: 0.8996 (p) cc_final: 0.8578 (p) REVERT: B 4120 ASN cc_start: 0.8254 (t160) cc_final: 0.8012 (t0) REVERT: B 4250 GLN cc_start: 0.8286 (mt0) cc_final: 0.7522 (tm-30) REVERT: B 4663 CYS cc_start: 0.8220 (m) cc_final: 0.7528 (t) REVERT: B 4769 MET cc_start: 0.6660 (ptm) cc_final: 0.5263 (tpt) REVERT: B 4792 LEU cc_start: 0.9347 (OUTLIER) cc_final: 0.9015 (tt) REVERT: B 4876 CYS cc_start: 0.8667 (m) cc_final: 0.8189 (m) REVERT: B 4953 ASP cc_start: 0.7334 (t70) cc_final: 0.7024 (t70) REVERT: B 5026 ASP cc_start: 0.7956 (t0) cc_final: 0.7705 (p0) REVERT: E 33 LEU cc_start: 0.8251 (tp) cc_final: 0.7515 (mp) REVERT: E 44 ASN cc_start: 0.8243 (t0) cc_final: 0.7687 (t0) REVERT: E 197 GLN cc_start: 0.8887 (mt0) cc_final: 0.8611 (mp10) REVERT: E 202 MET cc_start: 0.8929 (mmt) cc_final: 0.8612 (mmm) REVERT: E 334 MET cc_start: 0.8716 (mmm) cc_final: 0.8214 (tpt) REVERT: E 389 PHE cc_start: 0.7870 (p90) cc_final: 0.7391 (p90) REVERT: E 399 GLN cc_start: 0.9089 (tt0) cc_final: 0.8689 (tm-30) REVERT: E 403 MET cc_start: 0.8701 (mtt) cc_final: 0.8388 (mtp) REVERT: E 537 CYS cc_start: 0.7776 (m) cc_final: 0.7388 (m) REVERT: E 635 THR cc_start: 0.7991 (t) cc_final: 0.7721 (t) REVERT: E 637 LEU cc_start: 0.8708 (mt) cc_final: 0.8279 (mt) REVERT: E 667 MET cc_start: 0.7637 (tpt) cc_final: 0.7386 (tpt) REVERT: E 1223 PHE cc_start: 0.8144 (m-80) cc_final: 0.7351 (m-80) REVERT: E 1260 MET cc_start: 0.7909 (mmp) cc_final: 0.7569 (mmm) REVERT: E 1768 THR cc_start: 0.8378 (p) cc_final: 0.8052 (t) REVERT: E 2120 MET cc_start: 0.9000 (mtp) cc_final: 0.8434 (mtp) REVERT: E 2198 MET cc_start: 0.8570 (mmp) cc_final: 0.8203 (mmm) REVERT: E 3665 GLU cc_start: 0.7721 (tp30) cc_final: 0.7075 (tm-30) REVERT: E 3671 ASP cc_start: 0.8389 (t0) cc_final: 0.7999 (t70) REVERT: E 3731 LYS cc_start: 0.9035 (mtpp) cc_final: 0.8570 (ttmt) REVERT: E 3758 MET cc_start: 0.8617 (mmm) cc_final: 0.7802 (tpt) REVERT: E 3796 SER cc_start: 0.9353 (m) cc_final: 0.9005 (t) REVERT: E 3805 LEU cc_start: 0.9351 (OUTLIER) cc_final: 0.8739 (pp) REVERT: E 3959 LYS cc_start: 0.9000 (ttmt) cc_final: 0.8756 (ttpp) REVERT: E 4028 LEU cc_start: 0.9290 (mt) cc_final: 0.9072 (mt) REVERT: E 4068 LEU cc_start: 0.9545 (tp) cc_final: 0.9340 (tt) REVERT: E 4250 GLN cc_start: 0.8441 (mt0) cc_final: 0.8184 (tt0) REVERT: E 4648 LEU cc_start: 0.8918 (pp) cc_final: 0.8694 (tt) REVERT: E 4663 CYS cc_start: 0.8076 (m) cc_final: 0.7785 (t) REVERT: E 4769 MET cc_start: 0.6513 (ptm) cc_final: 0.5239 (tpt) REVERT: E 4792 LEU cc_start: 0.9189 (OUTLIER) cc_final: 0.8932 (tt) REVERT: E 4838 VAL cc_start: 0.9234 (m) cc_final: 0.9028 (t) REVERT: E 4876 CYS cc_start: 0.8977 (m) cc_final: 0.8520 (m) REVERT: E 4953 ASP cc_start: 0.7519 (t70) cc_final: 0.7066 (t70) REVERT: E 5026 ASP cc_start: 0.8015 (t0) cc_final: 0.7615 (p0) REVERT: I 33 LEU cc_start: 0.8297 (tp) cc_final: 0.7505 (mp) REVERT: I 44 ASN cc_start: 0.8140 (t0) cc_final: 0.7602 (t0) REVERT: I 78 LEU cc_start: 0.9600 (tp) cc_final: 0.9352 (tp) REVERT: I 197 GLN cc_start: 0.8959 (mt0) cc_final: 0.8626 (mp10) REVERT: I 202 MET cc_start: 0.8848 (mmt) cc_final: 0.8404 (mmm) REVERT: I 334 MET cc_start: 0.8738 (mmm) cc_final: 0.8260 (tpt) REVERT: I 389 PHE cc_start: 0.7752 (p90) cc_final: 0.7331 (p90) REVERT: I 399 GLN cc_start: 0.9128 (tt0) cc_final: 0.8701 (tm-30) REVERT: I 403 MET cc_start: 0.8751 (mtt) cc_final: 0.8381 (mtp) REVERT: I 537 CYS cc_start: 0.7951 (m) cc_final: 0.7567 (m) REVERT: I 635 THR cc_start: 0.7835 (t) cc_final: 0.7617 (t) REVERT: I 637 LEU cc_start: 0.8721 (mt) cc_final: 0.8312 (mt) REVERT: I 667 MET cc_start: 0.7530 (tpt) cc_final: 0.7191 (tpt) REVERT: I 868 GLU cc_start: 0.8486 (mt-10) cc_final: 0.8272 (mt-10) REVERT: I 1223 PHE cc_start: 0.8192 (m-80) cc_final: 0.7342 (m-80) REVERT: I 1260 MET cc_start: 0.7938 (mmp) cc_final: 0.7571 (mmm) REVERT: I 1768 THR cc_start: 0.8400 (p) cc_final: 0.8082 (t) REVERT: I 2120 MET cc_start: 0.8980 (mtp) cc_final: 0.8466 (mtp) REVERT: I 2198 MET cc_start: 0.8632 (mmp) cc_final: 0.8261 (mmm) REVERT: I 3665 GLU cc_start: 0.7901 (tp30) cc_final: 0.7136 (tm-30) REVERT: I 3671 ASP cc_start: 0.8451 (t0) cc_final: 0.8020 (t70) REVERT: I 3731 LYS cc_start: 0.9071 (mtpp) cc_final: 0.8610 (ttmt) REVERT: I 3758 MET cc_start: 0.8518 (mmm) cc_final: 0.7708 (tpt) REVERT: I 3778 MET cc_start: 0.8483 (ppp) cc_final: 0.8259 (tmm) REVERT: I 3796 SER cc_start: 0.9359 (m) cc_final: 0.9071 (t) REVERT: I 3799 LYS cc_start: 0.8953 (mtmt) cc_final: 0.8673 (ttmm) REVERT: I 3805 LEU cc_start: 0.9036 (OUTLIER) cc_final: 0.8370 (pp) REVERT: I 3959 LYS cc_start: 0.8984 (ttmt) cc_final: 0.8750 (tttm) REVERT: I 4068 LEU cc_start: 0.9536 (tp) cc_final: 0.9336 (tt) REVERT: I 4250 GLN cc_start: 0.8460 (mt0) cc_final: 0.8163 (tt0) REVERT: I 4663 CYS cc_start: 0.8056 (m) cc_final: 0.7749 (t) REVERT: I 4769 MET cc_start: 0.6647 (ptm) cc_final: 0.5403 (tpt) REVERT: I 4792 LEU cc_start: 0.9165 (OUTLIER) cc_final: 0.8919 (tt) REVERT: I 4838 VAL cc_start: 0.9240 (m) cc_final: 0.9014 (t) REVERT: I 4876 CYS cc_start: 0.8914 (m) cc_final: 0.8206 (m) REVERT: I 4880 MET cc_start: 0.8213 (mtp) cc_final: 0.7869 (ttm) REVERT: I 4938 ASP cc_start: 0.7707 (t70) cc_final: 0.7173 (t70) REVERT: I 4940 PHE cc_start: 0.8174 (m-80) cc_final: 0.7928 (m-10) REVERT: I 4953 ASP cc_start: 0.7471 (t70) cc_final: 0.7023 (t70) REVERT: G 33 LEU cc_start: 0.8318 (tp) cc_final: 0.7540 (mp) REVERT: G 44 ASN cc_start: 0.8202 (t0) cc_final: 0.7627 (t0) REVERT: G 78 LEU cc_start: 0.9565 (tp) cc_final: 0.9302 (tp) REVERT: G 197 GLN cc_start: 0.8972 (mt0) cc_final: 0.8592 (mp10) REVERT: G 202 MET cc_start: 0.8954 (mmt) cc_final: 0.8610 (mmm) REVERT: G 334 MET cc_start: 0.8734 (mmm) cc_final: 0.8240 (tpt) REVERT: G 389 PHE cc_start: 0.7667 (p90) cc_final: 0.7152 (p90) REVERT: G 399 GLN cc_start: 0.9137 (tt0) cc_final: 0.8693 (tm-30) REVERT: G 403 MET cc_start: 0.8741 (mtt) cc_final: 0.8406 (mtp) REVERT: G 537 CYS cc_start: 0.8003 (m) cc_final: 0.7594 (m) REVERT: G 635 THR cc_start: 0.7890 (t) cc_final: 0.7602 (t) REVERT: G 637 LEU cc_start: 0.8694 (mt) cc_final: 0.8268 (mt) REVERT: G 667 MET cc_start: 0.7632 (tpt) cc_final: 0.6880 (tpt) REVERT: G 1186 ASP cc_start: 0.8858 (m-30) cc_final: 0.8600 (m-30) REVERT: G 1223 PHE cc_start: 0.8264 (m-80) cc_final: 0.7471 (m-80) REVERT: G 1260 MET cc_start: 0.7928 (mmp) cc_final: 0.7605 (mmm) REVERT: G 1768 THR cc_start: 0.8400 (p) cc_final: 0.8080 (t) REVERT: G 2120 MET cc_start: 0.8978 (mtp) cc_final: 0.8417 (mtp) REVERT: G 2198 MET cc_start: 0.8712 (mmp) cc_final: 0.8354 (mmm) REVERT: G 3665 GLU cc_start: 0.7935 (tp30) cc_final: 0.7128 (tm-30) REVERT: G 3671 ASP cc_start: 0.8445 (t0) cc_final: 0.8019 (t70) REVERT: G 3731 LYS cc_start: 0.9084 (mtpp) cc_final: 0.8618 (ttmt) REVERT: G 3758 MET cc_start: 0.8579 (mmm) cc_final: 0.7752 (tpt) REVERT: G 3796 SER cc_start: 0.9389 (m) cc_final: 0.9079 (t) REVERT: G 3799 LYS cc_start: 0.8942 (mtmt) cc_final: 0.8442 (ttmm) REVERT: G 3805 LEU cc_start: 0.9042 (OUTLIER) cc_final: 0.8397 (pp) REVERT: G 4068 LEU cc_start: 0.9547 (tp) cc_final: 0.9336 (tt) REVERT: G 4250 GLN cc_start: 0.8455 (mt0) cc_final: 0.8196 (tt0) REVERT: G 4648 LEU cc_start: 0.8967 (pp) cc_final: 0.8764 (tt) REVERT: G 4663 CYS cc_start: 0.8044 (m) cc_final: 0.7779 (t) REVERT: G 4769 MET cc_start: 0.6578 (ptm) cc_final: 0.5306 (tpt) REVERT: G 4792 LEU cc_start: 0.9152 (OUTLIER) cc_final: 0.8901 (tt) REVERT: G 4838 VAL cc_start: 0.9227 (m) cc_final: 0.9010 (t) REVERT: G 4876 CYS cc_start: 0.9019 (m) cc_final: 0.8600 (m) REVERT: G 4938 ASP cc_start: 0.7699 (t70) cc_final: 0.7322 (t70) REVERT: G 4953 ASP cc_start: 0.7556 (t70) cc_final: 0.7134 (t70) outliers start: 44 outliers final: 10 residues processed: 2527 average time/residue: 1.0111 time to fit residues: 4437.3813 Evaluate side-chains 1284 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 1266 time to evaluate : 9.112 ------------------------------------------------------------------------------- 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: 0.7980 chunk 30 optimal weight: 20.0000 chunk 16 optimal weight: 6.9990 chunk 10 optimal weight: 10.0000 chunk 20 optimal weight: 20.0000 chunk 31 optimal weight: 30.0000 chunk 12 optimal weight: 0.9990 chunk 19 optimal weight: 0.0670 chunk 23 optimal weight: 0.9990 chunk 36 optimal weight: 6.9990 chunk 11 optimal weight: 20.0000 overall best weight: 1.9724 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 25 HIS F 87 HIS ** A 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 25 HIS A 87 HIS ** H 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 25 HIS H 87 HIS J 25 HIS J 87 HIS B 57 ASN ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 113 HIS B 224 HIS B 273 HIS B 379 HIS ** B 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 495 ASN B 520 ASN ** B 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 597 HIS B 949 ASN B1231 GLN B1598 GLN B1663 HIS B1679 ASN B1702 HIS ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1775 HIS B1972 ASN B2005 GLN B2011 HIS B2127 GLN B2291 GLN B3781 GLN B3809 ASN B3830 GLN B4054 ASN B4142 ASN B4153 HIS B4156 HIS B4209 GLN B4553 ASN B4691 GLN B4806 ASN B5003 HIS E 57 ASN ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 113 HIS E 224 HIS E 273 HIS E 379 HIS ** E 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 495 ASN E 520 ASN ** E 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 597 HIS E 877 ASN E 949 ASN E1598 GLN E1663 HIS E1679 ASN E1702 HIS ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1775 HIS E1928 GLN E1972 ASN E2005 GLN E2032 GLN E2127 GLN E2291 GLN E3781 GLN E3809 ASN E3830 GLN E4054 ASN E4120 ASN E4142 ASN E4153 HIS E4156 HIS E4553 ASN ** E4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E4806 ASN E4933 GLN E5003 HIS I 57 ASN I 105 HIS ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 113 HIS I 224 HIS I 273 HIS I 379 HIS ** I 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 495 ASN I 520 ASN ** I 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 597 HIS I 949 ASN I1598 GLN I1663 HIS I1679 ASN I1702 HIS ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1775 HIS I1928 GLN I1972 ASN I2005 GLN I2032 GLN I2127 GLN I2291 GLN I2884 ASN I3781 GLN I3809 ASN I3830 GLN I4054 ASN I4120 ASN I4142 ASN I4153 HIS I4156 HIS I4553 ASN ** I4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4806 ASN I5003 HIS G 57 ASN ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 113 HIS G 224 HIS G 273 HIS G 379 HIS ** G 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 495 ASN G 520 ASN ** G 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 597 HIS G 949 ASN G1598 GLN G1663 HIS G1679 ASN G1702 HIS ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1775 HIS G1928 GLN G1972 ASN G2005 GLN G2032 GLN G2127 GLN G2291 GLN G3781 GLN G3809 ASN G3830 GLN G4054 ASN G4120 ASN G4142 ASN G4153 HIS G4156 HIS G4553 ASN ** G4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G4806 ASN G4933 GLN G5003 HIS Total number of N/Q/H flips: 138 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7817 moved from start: 0.2395 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.057 123720 Z= 0.206 Angle : 0.673 10.511 168736 Z= 0.349 Chirality : 0.040 0.188 19720 Planarity : 0.006 0.088 22200 Dihedral : 6.780 88.374 18292 Min Nonbonded Distance : 2.106 Molprobity Statistics. All-atom Clashscore : 9.85 Ramachandran Plot: Outliers : 0.12 % Allowed : 10.23 % Favored : 89.65 % Rotamer: Outliers : 0.05 % Allowed : 3.01 % Favored : 96.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 3.05 % 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: -3.49 (0.06), residues: 13356 helix: -1.86 (0.06), residues: 5624 sheet: -2.22 (0.16), residues: 988 loop : -2.76 (0.07), residues: 6744 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP I4716 HIS 0.008 0.001 HIS E4973 PHE 0.031 0.002 PHE E 910 TYR 0.039 0.002 TYR E1051 ARG 0.009 0.001 ARG I 553 *********************** 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 1824 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 1819 time to evaluate : 9.215 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: F 37 ASP cc_start: 0.7132 (t0) cc_final: 0.6727 (t0) REVERT: F 41 ASP cc_start: 0.9109 (m-30) cc_final: 0.8846 (p0) REVERT: F 73 LYS cc_start: 0.8913 (tttm) cc_final: 0.8605 (tmtt) REVERT: F 74 LEU cc_start: 0.7862 (mm) cc_final: 0.7623 (mm) REVERT: F 103 LEU cc_start: 0.8813 (tp) cc_final: 0.8486 (tp) REVERT: A 29 MET cc_start: 0.7527 (tpp) cc_final: 0.7215 (tpt) REVERT: A 36 PHE cc_start: 0.8539 (p90) cc_final: 0.8288 (p90) REVERT: A 37 ASP cc_start: 0.7015 (t0) cc_final: 0.5947 (t0) REVERT: A 41 ASP cc_start: 0.9169 (m-30) cc_final: 0.8946 (p0) REVERT: A 73 LYS cc_start: 0.8848 (tttm) cc_final: 0.8521 (tmtt) REVERT: A 74 LEU cc_start: 0.7695 (mm) cc_final: 0.7363 (mm) REVERT: A 103 LEU cc_start: 0.8839 (tp) cc_final: 0.8517 (tp) REVERT: H 37 ASP cc_start: 0.6616 (t0) cc_final: 0.5435 (t0) REVERT: H 103 LEU cc_start: 0.8913 (tp) cc_final: 0.8591 (tp) REVERT: J 18 LYS cc_start: 0.6949 (tptp) cc_final: 0.6617 (tptp) REVERT: J 37 ASP cc_start: 0.6896 (t0) cc_final: 0.6503 (t0) REVERT: J 49 ARG cc_start: 0.7702 (ptm160) cc_final: 0.7474 (ptp-170) REVERT: J 73 LYS cc_start: 0.8918 (tttm) cc_final: 0.8700 (tmtt) REVERT: J 103 LEU cc_start: 0.8716 (tp) cc_final: 0.8435 (tp) REVERT: B 33 LEU cc_start: 0.8186 (tp) cc_final: 0.7479 (mp) REVERT: B 44 ASN cc_start: 0.8246 (t0) cc_final: 0.7683 (t0) REVERT: B 196 MET cc_start: 0.8493 (mtm) cc_final: 0.8143 (mmt) REVERT: B 197 GLN cc_start: 0.8936 (mt0) cc_final: 0.8571 (mp10) REVERT: B 334 MET cc_start: 0.8678 (mmm) cc_final: 0.8089 (tpp) REVERT: B 381 GLU cc_start: 0.9057 (tp30) cc_final: 0.8719 (tp30) REVERT: B 510 GLU cc_start: 0.8382 (mp0) cc_final: 0.8164 (mp0) REVERT: B 599 VAL cc_start: 0.9367 (m) cc_final: 0.9132 (t) REVERT: B 635 THR cc_start: 0.7999 (t) cc_final: 0.7759 (t) REVERT: B 941 MET cc_start: 0.4154 (mmt) cc_final: 0.3281 (mmt) REVERT: B 1223 PHE cc_start: 0.8011 (m-80) cc_final: 0.6913 (m-80) REVERT: B 1636 MET cc_start: 0.8391 (ppp) cc_final: 0.8050 (ppp) REVERT: B 1713 ASP cc_start: 0.8595 (t70) cc_final: 0.8142 (t0) REVERT: B 1733 GLU cc_start: 0.7734 (mm-30) cc_final: 0.7197 (mp0) REVERT: B 1865 MET cc_start: 0.9049 (mpp) cc_final: 0.8048 (mpp) REVERT: B 2010 LEU cc_start: 0.8949 (tp) cc_final: 0.8348 (pp) REVERT: B 2184 ASN cc_start: 0.8861 (t0) cc_final: 0.8590 (t0) REVERT: B 2228 MET cc_start: 0.8634 (tmm) cc_final: 0.8353 (tmm) REVERT: B 3665 GLU cc_start: 0.7797 (tp30) cc_final: 0.7055 (tm-30) REVERT: B 3731 LYS cc_start: 0.8932 (mtpp) cc_final: 0.8639 (ttmt) REVERT: B 3754 GLU cc_start: 0.8106 (tm-30) cc_final: 0.7807 (tm-30) REVERT: B 3758 MET cc_start: 0.8640 (mmm) cc_final: 0.7680 (tmm) REVERT: B 3796 SER cc_start: 0.9395 (m) cc_final: 0.9056 (t) REVERT: B 3955 MET cc_start: 0.8174 (ttp) cc_final: 0.7806 (ttp) REVERT: B 4001 MET cc_start: 0.9237 (mmt) cc_final: 0.8920 (tpp) REVERT: B 4097 MET cc_start: 0.9254 (mmm) cc_final: 0.8987 (tpp) REVERT: B 4190 ILE cc_start: 0.9422 (mp) cc_final: 0.8461 (mm) REVERT: B 4227 GLU cc_start: 0.5427 (tp30) cc_final: 0.5164 (tp30) REVERT: B 4702 ASP cc_start: 0.9112 (m-30) cc_final: 0.8425 (m-30) REVERT: B 4769 MET cc_start: 0.6806 (ptm) cc_final: 0.5178 (tpt) REVERT: B 4796 MET cc_start: 0.9092 (tpt) cc_final: 0.8880 (tpt) REVERT: B 4816 ILE cc_start: 0.8497 (pt) cc_final: 0.8102 (pt) REVERT: B 4851 TYR cc_start: 0.8742 (m-10) cc_final: 0.8401 (m-10) REVERT: B 4868 ASP cc_start: 0.8019 (m-30) cc_final: 0.7743 (m-30) REVERT: B 4876 CYS cc_start: 0.8782 (m) cc_final: 0.8529 (m) REVERT: B 4938 ASP cc_start: 0.7987 (t70) cc_final: 0.7665 (t70) REVERT: B 4996 ILE cc_start: 0.9275 (OUTLIER) cc_final: 0.8999 (mm) REVERT: E 18 ASP cc_start: 0.8390 (t70) cc_final: 0.8171 (t0) REVERT: E 33 LEU cc_start: 0.8058 (tp) cc_final: 0.7273 (mp) REVERT: E 44 ASN cc_start: 0.8290 (t0) cc_final: 0.7740 (t0) REVERT: E 196 MET cc_start: 0.8431 (mtm) cc_final: 0.8096 (mmt) REVERT: E 197 GLN cc_start: 0.8854 (mt0) cc_final: 0.8578 (mp10) REVERT: E 334 MET cc_start: 0.8719 (mmm) cc_final: 0.8281 (tpp) REVERT: E 381 GLU cc_start: 0.8929 (tp30) cc_final: 0.8552 (tp30) REVERT: E 510 GLU cc_start: 0.8325 (mp0) cc_final: 0.8098 (mp0) REVERT: E 599 VAL cc_start: 0.9384 (m) cc_final: 0.9179 (t) REVERT: E 635 THR cc_start: 0.8091 (t) cc_final: 0.7821 (t) REVERT: E 773 LEU cc_start: 0.8825 (mt) cc_final: 0.8522 (pt) REVERT: E 910 PHE cc_start: 0.6074 (m-80) cc_final: 0.5511 (t80) REVERT: E 941 MET cc_start: 0.4002 (mmt) cc_final: 0.3387 (mmt) REVERT: E 1223 PHE cc_start: 0.8047 (m-80) cc_final: 0.6954 (m-80) REVERT: E 1251 GLU cc_start: 0.8965 (tm-30) cc_final: 0.8665 (tm-30) REVERT: E 1260 MET cc_start: 0.7936 (mmp) cc_final: 0.7637 (mmm) REVERT: E 1636 MET cc_start: 0.8245 (ppp) cc_final: 0.7975 (ppp) REVERT: E 1733 GLU cc_start: 0.7690 (mm-30) cc_final: 0.7347 (mp0) REVERT: E 1865 MET cc_start: 0.9054 (mpp) cc_final: 0.7898 (mpp) REVERT: E 2010 LEU cc_start: 0.8796 (tp) cc_final: 0.8307 (pp) REVERT: E 2178 MET cc_start: 0.8745 (ttp) cc_final: 0.8534 (ttp) REVERT: E 2215 LEU cc_start: 0.9263 (mp) cc_final: 0.8803 (mp) REVERT: E 2228 MET cc_start: 0.8487 (tmm) cc_final: 0.8112 (tmm) REVERT: E 2874 MET cc_start: -0.0148 (tpt) cc_final: -0.0460 (tpp) REVERT: E 3665 GLU cc_start: 0.7628 (tp30) cc_final: 0.7036 (tm-30) REVERT: E 3758 MET cc_start: 0.8576 (mmm) cc_final: 0.7665 (tmm) REVERT: E 3796 SER cc_start: 0.9438 (m) cc_final: 0.9053 (t) REVERT: E 3883 ASP cc_start: 0.8167 (t0) cc_final: 0.7887 (t0) REVERT: E 3955 MET cc_start: 0.8285 (ttp) cc_final: 0.8003 (ttp) REVERT: E 4018 ASP cc_start: 0.8068 (t0) cc_final: 0.7841 (t0) REVERT: E 4064 MET cc_start: 0.8540 (mtm) cc_final: 0.8261 (mtp) REVERT: E 4161 ARG cc_start: 0.8678 (mmt180) cc_final: 0.8476 (mmm-85) REVERT: E 4190 ILE cc_start: 0.9484 (mp) cc_final: 0.8400 (mm) REVERT: E 4227 GLU cc_start: 0.4885 (tp30) cc_final: 0.4465 (tp30) REVERT: E 4573 ILE cc_start: 0.9496 (tt) cc_final: 0.9189 (tt) REVERT: E 4741 LEU cc_start: 0.9200 (mp) cc_final: 0.8804 (tp) REVERT: E 4769 MET cc_start: 0.6710 (ptm) cc_final: 0.5202 (tpt) REVERT: E 4876 CYS cc_start: 0.8941 (m) cc_final: 0.8383 (m) REVERT: E 4938 ASP cc_start: 0.8093 (t70) cc_final: 0.7671 (t70) REVERT: E 4953 ASP cc_start: 0.7339 (t70) cc_final: 0.7069 (t70) REVERT: I 33 LEU cc_start: 0.8072 (tp) cc_final: 0.7212 (mp) REVERT: I 44 ASN cc_start: 0.8194 (t0) cc_final: 0.7633 (t0) REVERT: I 196 MET cc_start: 0.8474 (mtm) cc_final: 0.8093 (mmt) REVERT: I 197 GLN cc_start: 0.8910 (mt0) cc_final: 0.8621 (mp10) REVERT: I 334 MET cc_start: 0.8820 (mmm) cc_final: 0.8432 (tpt) REVERT: I 381 GLU cc_start: 0.8952 (tp30) cc_final: 0.8591 (tp30) REVERT: I 510 GLU cc_start: 0.8446 (mp0) cc_final: 0.8205 (mp0) REVERT: I 599 VAL cc_start: 0.9350 (m) cc_final: 0.9103 (t) REVERT: I 635 THR cc_start: 0.7915 (t) cc_final: 0.7672 (t) REVERT: I 773 LEU cc_start: 0.8858 (mt) cc_final: 0.8570 (pt) REVERT: I 1223 PHE cc_start: 0.8140 (m-80) cc_final: 0.6990 (m-80) REVERT: I 1251 GLU cc_start: 0.9046 (tm-30) cc_final: 0.8781 (tm-30) REVERT: I 1636 MET cc_start: 0.8175 (ppp) cc_final: 0.7910 (ppp) REVERT: I 1733 GLU cc_start: 0.7720 (mm-30) cc_final: 0.7373 (mp0) REVERT: I 1865 MET cc_start: 0.9026 (mpp) cc_final: 0.7840 (mpp) REVERT: I 2010 LEU cc_start: 0.8869 (tp) cc_final: 0.8372 (pp) REVERT: I 2184 ASN cc_start: 0.8835 (t0) cc_final: 0.8564 (t0) REVERT: I 2228 MET cc_start: 0.8611 (tmm) cc_final: 0.8272 (tmm) REVERT: I 2874 MET cc_start: -0.0100 (tpt) cc_final: -0.0427 (tpp) REVERT: I 3665 GLU cc_start: 0.7798 (tp30) cc_final: 0.7089 (tm-30) REVERT: I 3758 MET cc_start: 0.8490 (mmm) cc_final: 0.7615 (tmm) REVERT: I 3778 MET cc_start: 0.8534 (ppp) cc_final: 0.8194 (tmm) REVERT: I 3796 SER cc_start: 0.9414 (m) cc_final: 0.9014 (t) REVERT: I 3883 ASP cc_start: 0.8462 (t0) cc_final: 0.8226 (t0) REVERT: I 3955 MET cc_start: 0.8404 (ttp) cc_final: 0.8112 (ttp) REVERT: I 4161 ARG cc_start: 0.8751 (tpp80) cc_final: 0.8488 (mmm-85) REVERT: I 4573 ILE cc_start: 0.9456 (tt) cc_final: 0.9210 (tt) REVERT: I 4741 LEU cc_start: 0.9217 (mp) cc_final: 0.8724 (tp) REVERT: I 4769 MET cc_start: 0.6857 (ptm) cc_final: 0.5351 (tpt) REVERT: I 4876 CYS cc_start: 0.8913 (m) cc_final: 0.8204 (m) REVERT: I 4880 MET cc_start: 0.8053 (mtp) cc_final: 0.7826 (ttm) REVERT: I 4938 ASP cc_start: 0.7965 (t70) cc_final: 0.7718 (t70) REVERT: I 4953 ASP cc_start: 0.7389 (t70) cc_final: 0.7182 (t70) REVERT: I 4954 MET cc_start: 0.9020 (mmp) cc_final: 0.8745 (mmp) REVERT: G 33 LEU cc_start: 0.8135 (tp) cc_final: 0.7356 (mp) REVERT: G 44 ASN cc_start: 0.8262 (t0) cc_final: 0.7689 (t0) REVERT: G 177 GLU cc_start: 0.7943 (mm-30) cc_final: 0.7737 (tp30) REVERT: G 196 MET cc_start: 0.8474 (mtm) cc_final: 0.8118 (mmt) REVERT: G 197 GLN cc_start: 0.8915 (mt0) cc_final: 0.8546 (mp10) REVERT: G 334 MET cc_start: 0.8782 (mmm) cc_final: 0.8226 (tpt) REVERT: G 381 GLU cc_start: 0.8937 (tp30) cc_final: 0.8579 (tp30) REVERT: G 399 GLN cc_start: 0.9123 (tt0) cc_final: 0.8861 (tm-30) REVERT: G 483 MET cc_start: 0.8016 (mmp) cc_final: 0.7814 (mmm) REVERT: G 510 GLU cc_start: 0.8419 (mp0) cc_final: 0.8208 (mp0) REVERT: G 599 VAL cc_start: 0.9376 (m) cc_final: 0.9153 (t) REVERT: G 610 ASN cc_start: 0.8693 (m-40) cc_final: 0.8436 (m-40) REVERT: G 635 THR cc_start: 0.8036 (t) cc_final: 0.7819 (t) REVERT: G 773 LEU cc_start: 0.8844 (mt) cc_final: 0.8584 (pt) REVERT: G 941 MET cc_start: 0.3584 (mmt) cc_final: 0.2995 (mmt) REVERT: G 1223 PHE cc_start: 0.8189 (m-80) cc_final: 0.7080 (m-80) REVERT: G 1251 GLU cc_start: 0.9100 (tm-30) cc_final: 0.8802 (tm-30) REVERT: G 1636 MET cc_start: 0.8202 (ppp) cc_final: 0.7964 (ppp) REVERT: G 1733 GLU cc_start: 0.7734 (mm-30) cc_final: 0.7368 (mp0) REVERT: G 1865 MET cc_start: 0.9036 (mpp) cc_final: 0.7843 (mpp) REVERT: G 2010 LEU cc_start: 0.8869 (tp) cc_final: 0.8359 (pp) REVERT: G 2184 ASN cc_start: 0.8858 (t0) cc_final: 0.8583 (t0) REVERT: G 2211 MET cc_start: 0.8762 (tmm) cc_final: 0.8444 (tmm) REVERT: G 2215 LEU cc_start: 0.9272 (mp) cc_final: 0.8775 (mp) REVERT: G 2228 MET cc_start: 0.8645 (tmm) cc_final: 0.8282 (tmm) REVERT: G 2874 MET cc_start: -0.0105 (tpt) cc_final: -0.0446 (tpp) REVERT: G 3665 GLU cc_start: 0.7822 (tp30) cc_final: 0.7089 (tm-30) REVERT: G 3758 MET cc_start: 0.8545 (mmm) cc_final: 0.7640 (tmm) REVERT: G 3796 SER cc_start: 0.9436 (m) cc_final: 0.9020 (t) REVERT: G 3883 ASP cc_start: 0.8438 (t0) cc_final: 0.8198 (t0) REVERT: G 3955 MET cc_start: 0.8416 (ttp) cc_final: 0.8112 (ttp) REVERT: G 4064 MET cc_start: 0.8548 (mtm) cc_final: 0.8247 (mtp) REVERT: G 4161 ARG cc_start: 0.8854 (tpp80) cc_final: 0.8419 (mmm-85) REVERT: G 4227 GLU cc_start: 0.5180 (tp30) cc_final: 0.4421 (tp30) REVERT: G 4573 ILE cc_start: 0.9457 (tt) cc_final: 0.9174 (tt) REVERT: G 4741 LEU cc_start: 0.9221 (mp) cc_final: 0.8773 (tp) REVERT: G 4769 MET cc_start: 0.6781 (ptm) cc_final: 0.5256 (tpt) REVERT: G 4868 ASP cc_start: 0.7906 (m-30) cc_final: 0.7701 (m-30) REVERT: G 4876 CYS cc_start: 0.8955 (m) cc_final: 0.8249 (m) REVERT: G 4880 MET cc_start: 0.8450 (mmm) cc_final: 0.8249 (mmm) REVERT: G 4938 ASP cc_start: 0.8046 (t70) cc_final: 0.7636 (t70) REVERT: G 4953 ASP cc_start: 0.7387 (t70) cc_final: 0.7131 (t70) outliers start: 5 outliers final: 0 residues processed: 1820 average time/residue: 1.0097 time to fit residues: 3287.4968 Evaluate side-chains 1149 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1148 time to evaluate : 9.249 ------------------------------------------------------------------------------- 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: 9.9990 chunk 39 optimal weight: 6.9990 chunk 32 optimal weight: 5.9990 chunk 12 optimal weight: 0.2980 chunk 29 optimal weight: 9.9990 chunk 35 optimal weight: 6.9990 chunk 27 optimal weight: 8.9990 chunk 18 optimal weight: 0.6980 overall best weight: 3.9986 ------------------------------------------------------------------------------- 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** F 25 HIS ** A 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 25 HIS ** H 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 25 HIS J 25 HIS B 105 HIS ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 495 ASN ** B 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 597 HIS B 725 HIS B 877 ASN ** B 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2884 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B3771 HIS B3781 GLN B3830 GLN B4020 GLN B4120 ASN B4886 HIS E 105 HIS ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 495 ASN ** E 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 597 HIS E 725 HIS ** E1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E2291 GLN ** E2881 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E3771 HIS E3781 GLN E3830 GLN E4020 GLN E4156 HIS E4250 GLN E4803 HIS E4886 HIS ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 495 ASN ** I 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 597 HIS I 725 HIS ** I1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I2291 GLN ** I2881 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I3771 HIS I3781 GLN I3830 GLN I4020 GLN I4156 HIS I4250 GLN I4803 HIS I4886 HIS G 105 HIS ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 495 ASN ** G 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 597 HIS G 725 HIS ** G1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G2291 GLN ** G2881 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G3771 HIS G3781 GLN G3830 GLN G4020 GLN G4156 HIS ** G4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G4803 HIS G4886 HIS Total number of N/Q/H flips: 52 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7921 moved from start: 0.3210 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.089 123720 Z= 0.314 Angle : 0.717 13.003 168736 Z= 0.366 Chirality : 0.042 0.235 19720 Planarity : 0.005 0.088 22200 Dihedral : 6.528 82.730 18292 Min Nonbonded Distance : 2.078 Molprobity Statistics. All-atom Clashscore : 11.95 Ramachandran Plot: Outliers : 0.12 % Allowed : 11.02 % Favored : 88.86 % Rotamer: Outliers : 0.04 % Allowed : 4.12 % Favored : 95.84 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 2.44 % Twisted General : 0.20 % 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: -2.69 (0.07), residues: 13356 helix: -0.78 (0.07), residues: 5748 sheet: -2.27 (0.16), residues: 996 loop : -2.68 (0.07), residues: 6612 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP G4716 HIS 0.009 0.002 HIS B 284 PHE 0.030 0.002 PHE B 910 TYR 0.039 0.002 TYR I1712 ARG 0.009 0.001 ARG E1646 *********************** 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 1416 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 1412 time to evaluate : 9.281 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: F 26 TYR cc_start: 0.8989 (p90) cc_final: 0.8529 (p90) REVERT: F 37 ASP cc_start: 0.7437 (t0) cc_final: 0.5987 (t0) REVERT: F 41 ASP cc_start: 0.9194 (m-30) cc_final: 0.8899 (p0) REVERT: F 73 LYS cc_start: 0.8988 (tttm) cc_final: 0.8700 (tmtt) REVERT: F 74 LEU cc_start: 0.7951 (mm) cc_final: 0.7283 (mm) REVERT: F 103 LEU cc_start: 0.8786 (tp) cc_final: 0.8395 (tt) REVERT: A 26 TYR cc_start: 0.8926 (p90) cc_final: 0.8456 (p90) REVERT: A 36 PHE cc_start: 0.8684 (p90) cc_final: 0.8418 (p90) REVERT: A 37 ASP cc_start: 0.7373 (t0) cc_final: 0.5929 (t0) REVERT: A 41 ASP cc_start: 0.9258 (m-30) cc_final: 0.8987 (p0) REVERT: A 47 LYS cc_start: 0.9145 (mmmm) cc_final: 0.8630 (mmmm) REVERT: A 73 LYS cc_start: 0.8984 (tttm) cc_final: 0.8595 (tmtt) REVERT: A 74 LEU cc_start: 0.7891 (mm) cc_final: 0.7212 (mm) REVERT: A 103 LEU cc_start: 0.8870 (tp) cc_final: 0.8526 (tp) REVERT: H 36 PHE cc_start: 0.8541 (p90) cc_final: 0.8262 (p90) REVERT: H 73 LYS cc_start: 0.8676 (tmtt) cc_final: 0.8276 (tmtt) REVERT: H 74 LEU cc_start: 0.8144 (mm) cc_final: 0.7741 (mm) REVERT: H 103 LEU cc_start: 0.8944 (tp) cc_final: 0.8635 (tp) REVERT: J 26 TYR cc_start: 0.8865 (p90) cc_final: 0.8421 (p90) REVERT: J 37 ASP cc_start: 0.7138 (t0) cc_final: 0.5619 (t0) REVERT: B 44 ASN cc_start: 0.8339 (t0) cc_final: 0.7724 (t0) REVERT: B 177 GLU cc_start: 0.7868 (tp30) cc_final: 0.7456 (tp30) REVERT: B 196 MET cc_start: 0.8557 (mtm) cc_final: 0.8116 (mmt) REVERT: B 202 MET cc_start: 0.8443 (mmm) cc_final: 0.8004 (mmm) REVERT: B 334 MET cc_start: 0.8802 (mmm) cc_final: 0.8220 (tpp) REVERT: B 381 GLU cc_start: 0.9050 (tp30) cc_final: 0.8665 (tp30) REVERT: B 403 MET cc_start: 0.8959 (ttm) cc_final: 0.8685 (ttm) REVERT: B 510 GLU cc_start: 0.8435 (mp0) cc_final: 0.8025 (mp0) REVERT: B 537 CYS cc_start: 0.7990 (m) cc_final: 0.7681 (m) REVERT: B 599 VAL cc_start: 0.9401 (m) cc_final: 0.9198 (t) REVERT: B 667 MET cc_start: 0.7483 (tpt) cc_final: 0.6691 (tpt) REVERT: B 941 MET cc_start: 0.4239 (mmt) cc_final: 0.3866 (mmt) REVERT: B 1223 PHE cc_start: 0.8260 (m-80) cc_final: 0.7641 (m-80) REVERT: B 1251 GLU cc_start: 0.9119 (tm-30) cc_final: 0.8849 (tm-30) REVERT: B 1636 MET cc_start: 0.8726 (ppp) cc_final: 0.8096 (ppp) REVERT: B 1637 MET cc_start: 0.8102 (ptm) cc_final: 0.7540 (ptp) REVERT: B 1713 ASP cc_start: 0.8529 (t70) cc_final: 0.7996 (t0) REVERT: B 1733 GLU cc_start: 0.7977 (mm-30) cc_final: 0.7625 (mm-30) REVERT: B 1865 MET cc_start: 0.9053 (mpp) cc_final: 0.7890 (mpp) REVERT: B 2208 MET cc_start: 0.8635 (mtp) cc_final: 0.7895 (mmm) REVERT: B 2211 MET cc_start: 0.8899 (tmm) cc_final: 0.8406 (tmm) REVERT: B 2228 MET cc_start: 0.8790 (tmm) cc_final: 0.8474 (tmm) REVERT: B 2874 MET cc_start: 0.0941 (tpp) cc_final: 0.0520 (tpp) REVERT: B 3665 GLU cc_start: 0.7946 (tp30) cc_final: 0.7126 (tm-30) REVERT: B 3754 GLU cc_start: 0.8274 (tm-30) cc_final: 0.8016 (tm-30) REVERT: B 3758 MET cc_start: 0.8549 (mmm) cc_final: 0.7852 (tmm) REVERT: B 3796 SER cc_start: 0.9417 (m) cc_final: 0.8985 (t) REVERT: B 3897 ASN cc_start: 0.8321 (t0) cc_final: 0.8120 (t0) REVERT: B 3928 GLU cc_start: 0.8872 (tp30) cc_final: 0.7918 (tp30) REVERT: B 4097 MET cc_start: 0.9274 (mmm) cc_final: 0.9058 (tpp) REVERT: B 4184 MET cc_start: 0.8695 (tmm) cc_final: 0.8239 (tmm) REVERT: B 4190 ILE cc_start: 0.9376 (mp) cc_final: 0.8776 (mm) REVERT: B 4227 GLU cc_start: 0.5455 (tp30) cc_final: 0.5129 (tp30) REVERT: B 4639 MET cc_start: 0.7441 (ttm) cc_final: 0.7173 (mtm) REVERT: B 4702 ASP cc_start: 0.9227 (m-30) cc_final: 0.8573 (m-30) REVERT: B 4769 MET cc_start: 0.6855 (ptm) cc_final: 0.5275 (tpt) REVERT: B 4876 CYS cc_start: 0.8704 (m) cc_final: 0.8495 (m) REVERT: B 4938 ASP cc_start: 0.8235 (t70) cc_final: 0.7935 (t70) REVERT: E 44 ASN cc_start: 0.8377 (t0) cc_final: 0.7765 (t0) REVERT: E 196 MET cc_start: 0.8466 (mtm) cc_final: 0.8040 (mmt) REVERT: E 202 MET cc_start: 0.8496 (mmm) cc_final: 0.8081 (mmm) REVERT: E 334 MET cc_start: 0.8901 (mmm) cc_final: 0.8374 (tpp) REVERT: E 381 GLU cc_start: 0.8977 (tp30) cc_final: 0.8569 (tp30) REVERT: E 403 MET cc_start: 0.8987 (ttm) cc_final: 0.8702 (ttm) REVERT: E 510 GLU cc_start: 0.8363 (mp0) cc_final: 0.7957 (mp0) REVERT: E 537 CYS cc_start: 0.7783 (m) cc_final: 0.7058 (t) REVERT: E 686 TRP cc_start: 0.7101 (m100) cc_final: 0.6219 (m100) REVERT: E 773 LEU cc_start: 0.8767 (mt) cc_final: 0.8546 (pt) REVERT: E 910 PHE cc_start: 0.6255 (m-80) cc_final: 0.5536 (t80) REVERT: E 1223 PHE cc_start: 0.8313 (m-80) cc_final: 0.7767 (m-80) REVERT: E 1251 GLU cc_start: 0.9029 (tm-30) cc_final: 0.8801 (tm-30) REVERT: E 1260 MET cc_start: 0.8080 (mmp) cc_final: 0.7708 (mmm) REVERT: E 1271 ARG cc_start: 0.6013 (tpt170) cc_final: 0.5789 (tpt170) REVERT: E 1636 MET cc_start: 0.8691 (ppp) cc_final: 0.8058 (ppp) REVERT: E 1637 MET cc_start: 0.8144 (ptm) cc_final: 0.7453 (ptp) REVERT: E 1733 GLU cc_start: 0.8020 (mm-30) cc_final: 0.7700 (mm-30) REVERT: E 1939 MET cc_start: 0.8224 (mmm) cc_final: 0.7962 (ttm) REVERT: E 2116 LEU cc_start: 0.9589 (tp) cc_final: 0.9365 (tp) REVERT: E 2120 MET cc_start: 0.9011 (mtp) cc_final: 0.8784 (mtp) REVERT: E 2211 MET cc_start: 0.8801 (tmm) cc_final: 0.8130 (tmm) REVERT: E 2215 LEU cc_start: 0.9240 (mp) cc_final: 0.8950 (mp) REVERT: E 2228 MET cc_start: 0.8556 (tmm) cc_final: 0.8325 (tmm) REVERT: E 2460 LEU cc_start: 0.9493 (tp) cc_final: 0.9229 (tt) REVERT: E 2874 MET cc_start: 0.0524 (tpt) cc_final: 0.0051 (tpp) REVERT: E 3665 GLU cc_start: 0.7799 (tp30) cc_final: 0.7112 (tm-30) REVERT: E 3723 MET cc_start: 0.9189 (mmm) cc_final: 0.8411 (mmm) REVERT: E 3758 MET cc_start: 0.8568 (mmm) cc_final: 0.7823 (tmm) REVERT: E 3796 SER cc_start: 0.9412 (m) cc_final: 0.8616 (t) REVERT: E 3897 ASN cc_start: 0.7945 (t0) cc_final: 0.7722 (t0) REVERT: E 3955 MET cc_start: 0.8368 (ttt) cc_final: 0.7667 (tmm) REVERT: E 4064 MET cc_start: 0.8557 (mtm) cc_final: 0.8298 (mtp) REVERT: E 4184 MET cc_start: 0.8375 (tmm) cc_final: 0.8058 (tmm) REVERT: E 4190 ILE cc_start: 0.9436 (mp) cc_final: 0.8733 (mm) REVERT: E 4573 ILE cc_start: 0.9591 (tt) cc_final: 0.9354 (tt) REVERT: E 4648 LEU cc_start: 0.9027 (pp) cc_final: 0.8768 (tt) REVERT: E 4769 MET cc_start: 0.6810 (ptm) cc_final: 0.5192 (tpt) REVERT: E 4876 CYS cc_start: 0.8887 (m) cc_final: 0.8630 (m) REVERT: E 4938 ASP cc_start: 0.8306 (t70) cc_final: 0.7880 (t70) REVERT: I 44 ASN cc_start: 0.8323 (t0) cc_final: 0.7713 (t0) REVERT: I 177 GLU cc_start: 0.7919 (tp30) cc_final: 0.7700 (tp30) REVERT: I 196 MET cc_start: 0.8490 (mtm) cc_final: 0.8085 (mmt) REVERT: I 202 MET cc_start: 0.8474 (mmm) cc_final: 0.8043 (mmm) REVERT: I 334 MET cc_start: 0.8900 (mmm) cc_final: 0.8250 (tpt) REVERT: I 381 GLU cc_start: 0.8977 (tp30) cc_final: 0.8591 (tp30) REVERT: I 403 MET cc_start: 0.9027 (ttm) cc_final: 0.8794 (ttm) REVERT: I 510 GLU cc_start: 0.8536 (mp0) cc_final: 0.8060 (mp0) REVERT: I 537 CYS cc_start: 0.7945 (m) cc_final: 0.7124 (t) REVERT: I 599 VAL cc_start: 0.9403 (m) cc_final: 0.9186 (t) REVERT: I 686 TRP cc_start: 0.7197 (m100) cc_final: 0.6109 (m100) REVERT: I 773 LEU cc_start: 0.8850 (mt) cc_final: 0.8621 (pt) REVERT: I 941 MET cc_start: 0.5067 (mmt) cc_final: 0.4732 (mmm) REVERT: I 1119 GLU cc_start: 0.8818 (pm20) cc_final: 0.8380 (pm20) REVERT: I 1223 PHE cc_start: 0.8399 (m-80) cc_final: 0.7801 (m-80) REVERT: I 1251 GLU cc_start: 0.9113 (tm-30) cc_final: 0.8900 (tm-30) REVERT: I 1636 MET cc_start: 0.8672 (ppp) cc_final: 0.8042 (ppp) REVERT: I 1637 MET cc_start: 0.8123 (ptm) cc_final: 0.7457 (ptp) REVERT: I 1733 GLU cc_start: 0.8021 (mm-30) cc_final: 0.7684 (mm-30) REVERT: I 1865 MET cc_start: 0.9156 (mpp) cc_final: 0.7902 (mpp) REVERT: I 1939 MET cc_start: 0.8118 (mmm) cc_final: 0.7840 (ttm) REVERT: I 2116 LEU cc_start: 0.9584 (tp) cc_final: 0.9354 (tp) REVERT: I 2120 MET cc_start: 0.8992 (mtp) cc_final: 0.8759 (mtp) REVERT: I 2211 MET cc_start: 0.8917 (tmm) cc_final: 0.8555 (tmm) REVERT: I 2228 MET cc_start: 0.8758 (tmm) cc_final: 0.8237 (tmm) REVERT: I 2874 MET cc_start: 0.0521 (tpt) cc_final: 0.0048 (tpp) REVERT: I 3665 GLU cc_start: 0.7990 (tp30) cc_final: 0.7137 (tm-30) REVERT: I 3723 MET cc_start: 0.9028 (mmm) cc_final: 0.8391 (mmm) REVERT: I 3758 MET cc_start: 0.8584 (mmm) cc_final: 0.7750 (tmm) REVERT: I 3778 MET cc_start: 0.8822 (ppp) cc_final: 0.8610 (tmm) REVERT: I 3796 SER cc_start: 0.9358 (m) cc_final: 0.8621 (t) REVERT: I 3897 ASN cc_start: 0.8292 (t0) cc_final: 0.8086 (t0) REVERT: I 3928 GLU cc_start: 0.8864 (tp30) cc_final: 0.8107 (tp30) REVERT: I 3955 MET cc_start: 0.8420 (ttt) cc_final: 0.7766 (tmm) REVERT: I 4064 MET cc_start: 0.8411 (mpp) cc_final: 0.8156 (mpp) REVERT: I 4227 GLU cc_start: 0.5032 (tp30) cc_final: 0.4755 (tp30) REVERT: I 4573 ILE cc_start: 0.9568 (tt) cc_final: 0.9340 (tt) REVERT: I 4769 MET cc_start: 0.6932 (ptm) cc_final: 0.5343 (tpt) REVERT: I 4876 CYS cc_start: 0.8915 (m) cc_final: 0.8600 (m) REVERT: I 4938 ASP cc_start: 0.8247 (t70) cc_final: 0.7962 (t70) REVERT: G 44 ASN cc_start: 0.8342 (t0) cc_final: 0.7711 (t0) REVERT: G 196 MET cc_start: 0.8529 (mtm) cc_final: 0.8065 (mmt) REVERT: G 202 MET cc_start: 0.8478 (mmm) cc_final: 0.8059 (mmm) REVERT: G 334 MET cc_start: 0.8885 (mmm) cc_final: 0.8225 (tpt) REVERT: G 383 HIS cc_start: 0.7347 (m90) cc_final: 0.7061 (m90) REVERT: G 403 MET cc_start: 0.9028 (ttm) cc_final: 0.8771 (ttm) REVERT: G 510 GLU cc_start: 0.8479 (mp0) cc_final: 0.8089 (mp0) REVERT: G 537 CYS cc_start: 0.8057 (m) cc_final: 0.7766 (m) REVERT: G 599 VAL cc_start: 0.9405 (m) cc_final: 0.9202 (t) REVERT: G 686 TRP cc_start: 0.7186 (m100) cc_final: 0.6074 (m100) REVERT: G 773 LEU cc_start: 0.8863 (mt) cc_final: 0.8642 (pt) REVERT: G 941 MET cc_start: 0.3905 (mmt) cc_final: 0.3680 (mmt) REVERT: G 1223 PHE cc_start: 0.8437 (m-80) cc_final: 0.7828 (m-80) REVERT: G 1251 GLU cc_start: 0.9152 (tm-30) cc_final: 0.8930 (tm-30) REVERT: G 1636 MET cc_start: 0.8698 (ppp) cc_final: 0.8091 (ppp) REVERT: G 1637 MET cc_start: 0.8175 (ptm) cc_final: 0.7528 (ptp) REVERT: G 1733 GLU cc_start: 0.8043 (mm-30) cc_final: 0.7720 (mm-30) REVERT: G 1939 MET cc_start: 0.8202 (mmm) cc_final: 0.8000 (ttm) REVERT: G 2116 LEU cc_start: 0.9601 (tp) cc_final: 0.9376 (tp) REVERT: G 2120 MET cc_start: 0.8994 (mtp) cc_final: 0.8761 (mtp) REVERT: G 2211 MET cc_start: 0.8902 (tmm) cc_final: 0.8198 (tmm) REVERT: G 2228 MET cc_start: 0.8762 (tmm) cc_final: 0.8245 (tmm) REVERT: G 2874 MET cc_start: 0.0524 (tpt) cc_final: 0.0173 (tpt) REVERT: G 2884 ASN cc_start: 0.5691 (p0) cc_final: 0.4918 (t0) REVERT: G 3665 GLU cc_start: 0.7969 (tp30) cc_final: 0.7060 (tm-30) REVERT: G 3723 MET cc_start: 0.9204 (mmm) cc_final: 0.8452 (mmm) REVERT: G 3758 MET cc_start: 0.8673 (mmm) cc_final: 0.7834 (tmm) REVERT: G 3796 SER cc_start: 0.9388 (m) cc_final: 0.8593 (t) REVERT: G 3897 ASN cc_start: 0.7976 (t0) cc_final: 0.7773 (t0) REVERT: G 3955 MET cc_start: 0.8474 (ttt) cc_final: 0.7722 (tmm) REVERT: G 4064 MET cc_start: 0.8557 (mtm) cc_final: 0.8313 (mtp) REVERT: G 4184 MET cc_start: 0.8405 (tmm) cc_final: 0.8126 (ttt) REVERT: G 4573 ILE cc_start: 0.9559 (tt) cc_final: 0.9327 (tt) REVERT: G 4648 LEU cc_start: 0.9080 (pp) cc_final: 0.8837 (tt) REVERT: G 4769 MET cc_start: 0.6864 (ptm) cc_final: 0.5254 (tpt) REVERT: G 4876 CYS cc_start: 0.8878 (m) cc_final: 0.8620 (m) REVERT: G 4880 MET cc_start: 0.8633 (mmm) cc_final: 0.8360 (mmm) REVERT: G 4938 ASP cc_start: 0.8217 (t70) cc_final: 0.7856 (t70) outliers start: 4 outliers final: 0 residues processed: 1415 average time/residue: 0.9460 time to fit residues: 2407.9235 Evaluate side-chains 1023 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1023 time to evaluate : 9.246 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 4 optimal weight: 5.9990 chunk 17 optimal weight: 8.9990 chunk 24 optimal weight: 0.0670 chunk 36 optimal weight: 4.9990 chunk 38 optimal weight: 10.0000 chunk 19 optimal weight: 0.9980 chunk 34 optimal weight: 10.0000 chunk 10 optimal weight: 5.9990 chunk 32 optimal weight: 9.9990 chunk 21 optimal weight: 20.0000 chunk 0 optimal weight: 20.0000 overall best weight: 3.6124 ------------------------------------------------------------------------------- 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** F 25 HIS A 25 HIS H 25 HIS ** J 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 25 HIS ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1165 ASN ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B2041 HIS ** B2291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3781 GLN B3830 GLN B4156 HIS B4833 ASN B4933 GLN B5031 GLN ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E1693 GLN ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E2041 HIS E3830 GLN ** E3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E4156 HIS E5031 GLN ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I1693 GLN ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I3781 GLN I3830 GLN ** I3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I4156 HIS ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 399 GLN ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G1693 GLN ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2881 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G3830 GLN ** G3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4156 HIS G4250 GLN ** G5003 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7926 moved from start: 0.3608 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.052 123720 Z= 0.275 Angle : 0.671 14.338 168736 Z= 0.341 Chirality : 0.041 0.232 19720 Planarity : 0.005 0.085 22200 Dihedral : 6.202 88.352 18292 Min Nonbonded Distance : 1.991 Molprobity Statistics. All-atom Clashscore : 11.71 Ramachandran Plot: Outliers : 0.12 % Allowed : 10.71 % Favored : 89.17 % Rotamer: Outliers : 0.04 % Allowed : 3.43 % Favored : 96.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 2.44 % Twisted General : 0.20 % 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: -0.27 (0.07), residues: 5756 sheet: -2.26 (0.15), residues: 1104 loop : -2.65 (0.07), residues: 6496 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.044 0.002 TRP E3661 HIS 0.009 0.001 HIS I4973 PHE 0.029 0.002 PHE E4571 TYR 0.037 0.002 TYR I1712 ARG 0.006 0.001 ARG E4736 *********************** 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 1336 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 1332 time to evaluate : 9.325 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: F 26 TYR cc_start: 0.8798 (p90) cc_final: 0.8287 (p90) REVERT: F 37 ASP cc_start: 0.7181 (t0) cc_final: 0.5730 (t0) REVERT: F 73 LYS cc_start: 0.9000 (tttm) cc_final: 0.8725 (tmtt) REVERT: F 74 LEU cc_start: 0.7999 (mm) cc_final: 0.7728 (mm) REVERT: A 26 TYR cc_start: 0.8775 (p90) cc_final: 0.8359 (p90) REVERT: A 36 PHE cc_start: 0.8698 (p90) cc_final: 0.8411 (p90) REVERT: A 37 ASP cc_start: 0.7347 (t0) cc_final: 0.5871 (t0) REVERT: A 73 LYS cc_start: 0.8921 (tttm) cc_final: 0.8580 (tmtt) REVERT: A 74 LEU cc_start: 0.8026 (mm) cc_final: 0.7381 (mm) REVERT: A 96 THR cc_start: 0.9387 (m) cc_final: 0.9114 (p) REVERT: A 103 LEU cc_start: 0.8812 (tp) cc_final: 0.8465 (tp) REVERT: H 37 ASP cc_start: 0.7341 (t70) cc_final: 0.6516 (t0) REVERT: H 70 GLN cc_start: 0.7642 (mt0) cc_final: 0.7267 (mm-40) REVERT: H 73 LYS cc_start: 0.8835 (tmtt) cc_final: 0.8359 (tmtt) REVERT: H 74 LEU cc_start: 0.8192 (mm) cc_final: 0.7720 (mm) REVERT: H 100 ASP cc_start: 0.8295 (t0) cc_final: 0.7887 (t0) REVERT: H 102 GLU cc_start: 0.5150 (mp0) cc_final: 0.4857 (mp0) REVERT: H 103 LEU cc_start: 0.8850 (tp) cc_final: 0.8512 (tp) REVERT: J 26 TYR cc_start: 0.8755 (p90) cc_final: 0.8372 (p90) REVERT: J 37 ASP cc_start: 0.6885 (t0) cc_final: 0.5571 (t0) REVERT: B 33 LEU cc_start: 0.8223 (tp) cc_final: 0.7181 (mp) REVERT: B 44 ASN cc_start: 0.8386 (t0) cc_final: 0.7839 (t0) REVERT: B 177 GLU cc_start: 0.7882 (tp30) cc_final: 0.7423 (tp30) REVERT: B 196 MET cc_start: 0.8505 (mtm) cc_final: 0.7903 (mmt) REVERT: B 334 MET cc_start: 0.8754 (mmm) cc_final: 0.8347 (tpp) REVERT: B 483 MET cc_start: 0.8201 (mmp) cc_final: 0.7971 (mmm) REVERT: B 510 GLU cc_start: 0.8508 (mp0) cc_final: 0.7995 (mp0) REVERT: B 537 CYS cc_start: 0.7938 (m) cc_final: 0.7661 (m) REVERT: B 1251 GLU cc_start: 0.9153 (tm-30) cc_final: 0.8930 (tm-30) REVERT: B 1636 MET cc_start: 0.8737 (ppp) cc_final: 0.8400 (ppp) REVERT: B 1713 ASP cc_start: 0.8651 (t70) cc_final: 0.8156 (t0) REVERT: B 1969 LEU cc_start: 0.9386 (tp) cc_final: 0.9176 (tp) REVERT: B 2211 MET cc_start: 0.8966 (tmm) cc_final: 0.8564 (tmm) REVERT: B 2228 MET cc_start: 0.8743 (tmm) cc_final: 0.8364 (tmm) REVERT: B 2250 MET cc_start: 0.9168 (tpp) cc_final: 0.8782 (mmm) REVERT: B 3665 GLU cc_start: 0.7966 (tp30) cc_final: 0.7038 (tm-30) REVERT: B 3758 MET cc_start: 0.8486 (mmm) cc_final: 0.7863 (tmm) REVERT: B 3796 SER cc_start: 0.9435 (m) cc_final: 0.8312 (t) REVERT: B 3814 GLN cc_start: 0.8808 (tp40) cc_final: 0.8606 (tt0) REVERT: B 3897 ASN cc_start: 0.8301 (t0) cc_final: 0.8082 (t0) REVERT: B 3928 GLU cc_start: 0.8863 (tp30) cc_final: 0.8028 (tp30) REVERT: B 3955 MET cc_start: 0.8290 (ttm) cc_final: 0.7510 (ttm) REVERT: B 4064 MET cc_start: 0.8077 (mpp) cc_final: 0.7841 (mpp) REVERT: B 4184 MET cc_start: 0.8732 (tmm) cc_final: 0.8285 (tmm) REVERT: B 4578 LEU cc_start: 0.9315 (mt) cc_final: 0.9071 (mt) REVERT: B 4702 ASP cc_start: 0.9207 (m-30) cc_final: 0.8632 (m-30) REVERT: B 4769 MET cc_start: 0.6873 (ptm) cc_final: 0.5206 (tpt) REVERT: B 4796 MET cc_start: 0.9201 (tpt) cc_final: 0.8891 (tpt) REVERT: B 4876 CYS cc_start: 0.8746 (m) cc_final: 0.8497 (m) REVERT: B 4880 MET cc_start: 0.8816 (mmp) cc_final: 0.8505 (mmp) REVERT: B 4938 ASP cc_start: 0.8266 (t70) cc_final: 0.7878 (t70) REVERT: E 44 ASN cc_start: 0.8426 (t0) cc_final: 0.7888 (t0) REVERT: E 177 GLU cc_start: 0.7812 (tp30) cc_final: 0.7499 (tp30) REVERT: E 196 MET cc_start: 0.8453 (mtm) cc_final: 0.7875 (mmt) REVERT: E 260 TRP cc_start: 0.5342 (m100) cc_final: 0.4983 (m100) REVERT: E 334 MET cc_start: 0.8874 (mmm) cc_final: 0.8378 (tpp) REVERT: E 483 MET cc_start: 0.8016 (mmp) cc_final: 0.7764 (mmm) REVERT: E 510 GLU cc_start: 0.8442 (mp0) cc_final: 0.7899 (mp0) REVERT: E 537 CYS cc_start: 0.7627 (m) cc_final: 0.7390 (m) REVERT: E 773 LEU cc_start: 0.9009 (mt) cc_final: 0.8596 (pt) REVERT: E 910 PHE cc_start: 0.5963 (m-80) cc_final: 0.5213 (t80) REVERT: E 941 MET cc_start: 0.4609 (mmt) cc_final: 0.3961 (mmt) REVERT: E 1230 MET cc_start: 0.8797 (mmm) cc_final: 0.8555 (mmm) REVERT: E 1251 GLU cc_start: 0.9014 (tm-30) cc_final: 0.8802 (tm-30) REVERT: E 1260 MET cc_start: 0.8118 (mmp) cc_final: 0.7716 (mmm) REVERT: E 1271 ARG cc_start: 0.6041 (tpt170) cc_final: 0.5797 (tpt170) REVERT: E 1636 MET cc_start: 0.8663 (ppp) cc_final: 0.8351 (ppp) REVERT: E 2211 MET cc_start: 0.8875 (tmm) cc_final: 0.8450 (tmm) REVERT: E 2228 MET cc_start: 0.8565 (tmm) cc_final: 0.8330 (tmm) REVERT: E 2874 MET cc_start: 0.0342 (tpt) cc_final: -0.0033 (tpp) REVERT: E 3665 GLU cc_start: 0.7811 (tp30) cc_final: 0.7057 (tm-30) REVERT: E 3758 MET cc_start: 0.8441 (mmm) cc_final: 0.7834 (tmm) REVERT: E 3796 SER cc_start: 0.9410 (m) cc_final: 0.9103 (t) REVERT: E 3814 GLN cc_start: 0.8804 (tp40) cc_final: 0.8567 (tt0) REVERT: E 3883 ASP cc_start: 0.8574 (t0) cc_final: 0.8303 (m-30) REVERT: E 3897 ASN cc_start: 0.8018 (t0) cc_final: 0.7787 (t0) REVERT: E 3955 MET cc_start: 0.8108 (ttt) cc_final: 0.7605 (ttt) REVERT: E 4064 MET cc_start: 0.8476 (mtm) cc_final: 0.8216 (mtp) REVERT: E 4184 MET cc_start: 0.8414 (tmm) cc_final: 0.8089 (tmm) REVERT: E 4573 ILE cc_start: 0.9630 (tt) cc_final: 0.9415 (tt) REVERT: E 4702 ASP cc_start: 0.9152 (m-30) cc_final: 0.8513 (m-30) REVERT: E 4769 MET cc_start: 0.6657 (ptm) cc_final: 0.5007 (tpt) REVERT: E 4876 CYS cc_start: 0.8846 (m) cc_final: 0.8451 (m) REVERT: E 4938 ASP cc_start: 0.8208 (t70) cc_final: 0.7843 (t70) REVERT: E 4953 ASP cc_start: 0.7627 (t70) cc_final: 0.7270 (t70) REVERT: I 33 LEU cc_start: 0.8081 (tp) cc_final: 0.6946 (mp) REVERT: I 44 ASN cc_start: 0.8470 (t0) cc_final: 0.7964 (t0) REVERT: I 177 GLU cc_start: 0.7958 (tp30) cc_final: 0.7692 (tp30) REVERT: I 196 MET cc_start: 0.8388 (mtm) cc_final: 0.7871 (mmt) REVERT: I 202 MET cc_start: 0.8635 (mmm) cc_final: 0.8426 (mmm) REVERT: I 210 GLU cc_start: 0.8126 (mm-30) cc_final: 0.7922 (mm-30) REVERT: I 260 TRP cc_start: 0.5477 (m100) cc_final: 0.5051 (m100) REVERT: I 334 MET cc_start: 0.8903 (mmm) cc_final: 0.8370 (tpp) REVERT: I 383 HIS cc_start: 0.7402 (m90) cc_final: 0.7114 (m90) REVERT: I 483 MET cc_start: 0.8137 (mmp) cc_final: 0.7850 (mmm) REVERT: I 510 GLU cc_start: 0.8590 (mp0) cc_final: 0.8081 (mp0) REVERT: I 537 CYS cc_start: 0.7813 (m) cc_final: 0.7556 (m) REVERT: I 773 LEU cc_start: 0.8796 (mt) cc_final: 0.8512 (pt) REVERT: I 1636 MET cc_start: 0.8638 (ppp) cc_final: 0.8317 (ppp) REVERT: I 1712 TYR cc_start: 0.7518 (m-80) cc_final: 0.7083 (m-10) REVERT: I 1865 MET cc_start: 0.9111 (mpp) cc_final: 0.7829 (mpp) REVERT: I 2211 MET cc_start: 0.9002 (tmm) cc_final: 0.8580 (tmm) REVERT: I 2228 MET cc_start: 0.8735 (tmm) cc_final: 0.8320 (tmm) REVERT: I 2874 MET cc_start: 0.0176 (tpt) cc_final: -0.0211 (tpp) REVERT: I 3665 GLU cc_start: 0.8100 (tp30) cc_final: 0.7161 (tm-30) REVERT: I 3723 MET cc_start: 0.9021 (mmm) cc_final: 0.8403 (mmm) REVERT: I 3758 MET cc_start: 0.8504 (mmm) cc_final: 0.7796 (tmm) REVERT: I 3778 MET cc_start: 0.8938 (ppp) cc_final: 0.8525 (tmm) REVERT: I 3796 SER cc_start: 0.9393 (m) cc_final: 0.8760 (t) REVERT: I 3882 GLN cc_start: 0.8833 (tt0) cc_final: 0.8633 (tt0) REVERT: I 3883 ASP cc_start: 0.8770 (t0) cc_final: 0.8556 (m-30) REVERT: I 3897 ASN cc_start: 0.8344 (t0) cc_final: 0.8118 (t0) REVERT: I 3928 GLU cc_start: 0.8839 (tp30) cc_final: 0.8283 (tm-30) REVERT: I 3955 MET cc_start: 0.8202 (ttt) cc_final: 0.7698 (ttt) REVERT: I 4184 MET cc_start: 0.8624 (tmm) cc_final: 0.8226 (tmm) REVERT: I 4573 ILE cc_start: 0.9605 (tt) cc_final: 0.9376 (tt) REVERT: I 4702 ASP cc_start: 0.9189 (m-30) cc_final: 0.8595 (m-30) REVERT: I 4769 MET cc_start: 0.6783 (ptm) cc_final: 0.5161 (tpt) REVERT: I 4876 CYS cc_start: 0.8893 (m) cc_final: 0.8463 (m) REVERT: I 4880 MET cc_start: 0.8602 (mmm) cc_final: 0.8316 (mmm) REVERT: I 4938 ASP cc_start: 0.8198 (t70) cc_final: 0.7928 (t70) REVERT: G 33 LEU cc_start: 0.8041 (tp) cc_final: 0.6868 (mp) REVERT: G 44 ASN cc_start: 0.8421 (t0) cc_final: 0.7847 (t0) REVERT: G 177 GLU cc_start: 0.8099 (tp30) cc_final: 0.7661 (tp30) REVERT: G 196 MET cc_start: 0.8527 (mtm) cc_final: 0.7927 (mmt) REVERT: G 260 TRP cc_start: 0.5428 (m100) cc_final: 0.5004 (m100) REVERT: G 334 MET cc_start: 0.8825 (mmm) cc_final: 0.8316 (tpt) REVERT: G 383 HIS cc_start: 0.7441 (m90) cc_final: 0.7148 (m90) REVERT: G 483 MET cc_start: 0.8154 (mmp) cc_final: 0.7817 (mmm) REVERT: G 510 GLU cc_start: 0.8591 (mp0) cc_final: 0.8091 (mp0) REVERT: G 537 CYS cc_start: 0.7841 (m) cc_final: 0.7583 (m) REVERT: G 773 LEU cc_start: 0.9027 (mt) cc_final: 0.8642 (pt) REVERT: G 941 MET cc_start: 0.4421 (mmt) cc_final: 0.4125 (mmt) REVERT: G 1223 PHE cc_start: 0.7869 (m-80) cc_final: 0.7625 (m-80) REVERT: G 1230 MET cc_start: 0.8799 (mmm) cc_final: 0.8586 (mmm) REVERT: G 1636 MET cc_start: 0.8615 (ppp) cc_final: 0.8326 (ppp) REVERT: G 1712 TYR cc_start: 0.7509 (m-80) cc_final: 0.7100 (m-10) REVERT: G 1865 MET cc_start: 0.9120 (mpp) cc_final: 0.7848 (mpp) REVERT: G 2211 MET cc_start: 0.8980 (tmm) cc_final: 0.8324 (tmm) REVERT: G 2215 LEU cc_start: 0.9261 (mp) cc_final: 0.9052 (mm) REVERT: G 2228 MET cc_start: 0.8768 (tmm) cc_final: 0.8337 (tmm) REVERT: G 2874 MET cc_start: 0.0371 (tpt) cc_final: -0.0031 (tpp) REVERT: G 3665 GLU cc_start: 0.8083 (tp30) cc_final: 0.7118 (tm-30) REVERT: G 3723 MET cc_start: 0.9174 (mmm) cc_final: 0.8403 (mmm) REVERT: G 3758 MET cc_start: 0.8556 (mmm) cc_final: 0.7851 (tmm) REVERT: G 3778 MET cc_start: 0.8761 (tmm) cc_final: 0.8478 (tmm) REVERT: G 3796 SER cc_start: 0.9421 (m) cc_final: 0.8724 (t) REVERT: G 3814 GLN cc_start: 0.8835 (tp40) cc_final: 0.8592 (tt0) REVERT: G 3883 ASP cc_start: 0.8720 (t0) cc_final: 0.8491 (m-30) REVERT: G 3897 ASN cc_start: 0.7922 (t0) cc_final: 0.7705 (t0) REVERT: G 3955 MET cc_start: 0.8224 (ttt) cc_final: 0.7705 (ttt) REVERT: G 4064 MET cc_start: 0.8516 (mtm) cc_final: 0.8255 (mtp) REVERT: G 4184 MET cc_start: 0.8631 (tmm) cc_final: 0.8236 (tmm) REVERT: G 4573 ILE cc_start: 0.9593 (tt) cc_final: 0.9353 (tt) REVERT: G 4648 LEU cc_start: 0.9006 (pp) cc_final: 0.8777 (tt) REVERT: G 4702 ASP cc_start: 0.9212 (m-30) cc_final: 0.8909 (m-30) REVERT: G 4769 MET cc_start: 0.6713 (ptm) cc_final: 0.5083 (tpt) REVERT: G 4876 CYS cc_start: 0.8837 (m) cc_final: 0.8439 (m) REVERT: G 4880 MET cc_start: 0.8582 (mmm) cc_final: 0.8303 (mmm) REVERT: G 4938 ASP cc_start: 0.8205 (t70) cc_final: 0.7866 (t70) REVERT: G 4953 ASP cc_start: 0.7711 (t70) cc_final: 0.7405 (t70) outliers start: 4 outliers final: 0 residues processed: 1336 average time/residue: 1.0141 time to fit residues: 2461.3526 Evaluate side-chains 962 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 962 time to evaluate : 9.208 ------------------------------------------------------------------------------- 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: 0.0010 chunk 15 optimal weight: 10.0000 chunk 32 optimal weight: 7.9990 chunk 26 optimal weight: 20.0000 chunk 0 optimal weight: 20.0000 chunk 19 optimal weight: 9.9990 chunk 34 optimal weight: 3.9990 chunk 9 optimal weight: 10.0000 chunk 13 optimal weight: 8.9990 chunk 7 optimal weight: 9.9990 chunk 22 optimal weight: 5.9990 overall best weight: 5.3994 ------------------------------------------------------------------------------- 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** F 25 HIS A 25 HIS H 25 HIS ** J 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 25 HIS ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 399 GLN ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B2032 GLN ** B2291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3643 ASN B3830 GLN B4156 HIS B4803 HIS B5003 HIS ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E3781 GLN E3830 GLN ** E3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E5003 HIS ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 921 ASN ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I2041 HIS I3643 ASN I3830 GLN ** I3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4833 ASN I5003 HIS ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 399 GLN ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 921 ASN ** G1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G2041 HIS ** G2881 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G3781 GLN G3830 GLN ** G3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G4833 ASN G5003 HIS Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7987 moved from start: 0.4050 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.069 123720 Z= 0.392 Angle : 0.761 14.094 168736 Z= 0.386 Chirality : 0.044 0.417 19720 Planarity : 0.005 0.086 22200 Dihedral : 6.338 82.019 18292 Min Nonbonded Distance : 2.043 Molprobity Statistics. All-atom Clashscore : 14.33 Ramachandran Plot: Outliers : 0.13 % Allowed : 12.26 % Favored : 87.62 % Rotamer: Outliers : 0.02 % Allowed : 3.44 % Favored : 96.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 2.44 % Twisted General : 0.27 % 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: -0.23 (0.07), residues: 5816 sheet: -2.18 (0.16), residues: 976 loop : -2.75 (0.07), residues: 6564 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.051 0.002 TRP B3661 HIS 0.010 0.002 HIS B4973 PHE 0.032 0.002 PHE B1836 TYR 0.040 0.002 TYR I1712 ARG 0.007 0.001 ARG E4563 *********************** 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 1207 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 1205 time to evaluate : 9.242 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: F 26 TYR cc_start: 0.8803 (p90) cc_final: 0.8447 (p90) REVERT: F 37 ASP cc_start: 0.7226 (t0) cc_final: 0.5967 (t0) REVERT: F 73 LYS cc_start: 0.9036 (tttm) cc_final: 0.8730 (tmtt) REVERT: F 74 LEU cc_start: 0.8215 (mm) cc_final: 0.7986 (mm) REVERT: A 26 TYR cc_start: 0.8773 (p90) cc_final: 0.8424 (p90) REVERT: A 36 PHE cc_start: 0.8763 (p90) cc_final: 0.8424 (p90) REVERT: A 37 ASP cc_start: 0.7475 (t0) cc_final: 0.6197 (t0) REVERT: A 73 LYS cc_start: 0.8918 (tttm) cc_final: 0.8533 (tmtt) REVERT: A 74 LEU cc_start: 0.8229 (mm) cc_final: 0.7639 (mm) REVERT: H 26 TYR cc_start: 0.8862 (p90) cc_final: 0.8575 (p90) REVERT: H 37 ASP cc_start: 0.7352 (t70) cc_final: 0.6431 (t0) REVERT: H 73 LYS cc_start: 0.8847 (tmtt) cc_final: 0.8380 (tmtt) REVERT: H 74 LEU cc_start: 0.8162 (mm) cc_final: 0.7662 (mm) REVERT: J 26 TYR cc_start: 0.8801 (p90) cc_final: 0.8473 (p90) REVERT: J 37 ASP cc_start: 0.7103 (t0) cc_final: 0.6034 (t0) REVERT: J 73 LYS cc_start: 0.8991 (tmtt) cc_final: 0.8646 (tmtt) REVERT: J 74 LEU cc_start: 0.8321 (mm) cc_final: 0.7957 (mm) REVERT: B 33 LEU cc_start: 0.8235 (tp) cc_final: 0.7137 (mp) REVERT: B 177 GLU cc_start: 0.8055 (tp30) cc_final: 0.7632 (tp30) REVERT: B 196 MET cc_start: 0.8611 (mtm) cc_final: 0.8002 (mmt) REVERT: B 202 MET cc_start: 0.8569 (mmm) cc_final: 0.8309 (mmm) REVERT: B 260 TRP cc_start: 0.5358 (m100) cc_final: 0.4571 (m100) REVERT: B 334 MET cc_start: 0.8740 (mmm) cc_final: 0.8217 (tpp) REVERT: B 343 GLU cc_start: 0.8004 (mt-10) cc_final: 0.7244 (mm-30) REVERT: B 483 MET cc_start: 0.8446 (mmp) cc_final: 0.8140 (mmm) REVERT: B 510 GLU cc_start: 0.8614 (mp0) cc_final: 0.8064 (mp0) REVERT: B 537 CYS cc_start: 0.7986 (m) cc_final: 0.7637 (m) REVERT: B 1230 MET cc_start: 0.8828 (mmp) cc_final: 0.8437 (mmp) REVERT: B 1636 MET cc_start: 0.8797 (ppp) cc_final: 0.8459 (ppp) REVERT: B 1734 TYR cc_start: 0.8488 (m-10) cc_final: 0.8275 (m-10) REVERT: B 2211 MET cc_start: 0.9018 (tmm) cc_final: 0.8592 (tmm) REVERT: B 2228 MET cc_start: 0.8865 (tmm) cc_final: 0.8472 (tmm) REVERT: B 2250 MET cc_start: 0.9278 (tpp) cc_final: 0.8759 (mmm) REVERT: B 2874 MET cc_start: 0.0912 (tpp) cc_final: 0.0528 (tpp) REVERT: B 3665 GLU cc_start: 0.8240 (tp30) cc_final: 0.7300 (tm-30) REVERT: B 3758 MET cc_start: 0.8349 (mmm) cc_final: 0.7863 (tmm) REVERT: B 3796 SER cc_start: 0.9217 (m) cc_final: 0.8749 (t) REVERT: B 3928 GLU cc_start: 0.8890 (tp30) cc_final: 0.8013 (tp30) REVERT: B 3955 MET cc_start: 0.8458 (ttm) cc_final: 0.8195 (mtp) REVERT: B 4064 MET cc_start: 0.8293 (mpp) cc_final: 0.7994 (mpp) REVERT: B 4184 MET cc_start: 0.8761 (tmm) cc_final: 0.8191 (tmm) REVERT: B 4639 MET cc_start: 0.7956 (mtm) cc_final: 0.7670 (mtp) REVERT: B 4702 ASP cc_start: 0.9162 (m-30) cc_final: 0.8689 (m-30) REVERT: B 4769 MET cc_start: 0.6703 (ptm) cc_final: 0.5212 (tpt) REVERT: B 4798 MET cc_start: 0.7861 (mtt) cc_final: 0.7605 (mtt) REVERT: B 4851 TYR cc_start: 0.8868 (m-10) cc_final: 0.8647 (m-10) REVERT: B 4938 ASP cc_start: 0.8284 (t70) cc_final: 0.8003 (t70) REVERT: B 4952 GLU cc_start: 0.7404 (tm-30) cc_final: 0.7060 (tm-30) REVERT: B 4954 MET cc_start: 0.9029 (mmp) cc_final: 0.8779 (mmm) REVERT: E 177 GLU cc_start: 0.7931 (tp30) cc_final: 0.7675 (tp30) REVERT: E 196 MET cc_start: 0.8546 (mtm) cc_final: 0.7993 (mmt) REVERT: E 260 TRP cc_start: 0.5658 (m100) cc_final: 0.5337 (m100) REVERT: E 334 MET cc_start: 0.8759 (mmm) cc_final: 0.8214 (mmm) REVERT: E 510 GLU cc_start: 0.8546 (mp0) cc_final: 0.7992 (mp0) REVERT: E 537 CYS cc_start: 0.7665 (m) cc_final: 0.7373 (m) REVERT: E 773 LEU cc_start: 0.8933 (mt) cc_final: 0.8556 (pt) REVERT: E 910 PHE cc_start: 0.5811 (m-80) cc_final: 0.4972 (t80) REVERT: E 941 MET cc_start: 0.4554 (mmt) cc_final: 0.4155 (mmt) REVERT: E 1152 MET cc_start: 0.8827 (ttp) cc_final: 0.8476 (ttt) REVERT: E 1260 MET cc_start: 0.8192 (mmp) cc_final: 0.7718 (mmm) REVERT: E 1636 MET cc_start: 0.8700 (ppp) cc_final: 0.8403 (ppp) REVERT: E 2116 LEU cc_start: 0.9638 (tp) cc_final: 0.9427 (tp) REVERT: E 2120 MET cc_start: 0.8996 (mtp) cc_final: 0.8739 (mtp) REVERT: E 2211 MET cc_start: 0.8970 (tmm) cc_final: 0.8550 (tmm) REVERT: E 2228 MET cc_start: 0.8694 (tmm) cc_final: 0.8279 (tmm) REVERT: E 2360 LYS cc_start: 0.8553 (tppp) cc_final: 0.8353 (tppt) REVERT: E 2874 MET cc_start: 0.0064 (tpt) cc_final: -0.0301 (tpp) REVERT: E 3665 GLU cc_start: 0.8127 (tp30) cc_final: 0.7338 (tm-30) REVERT: E 3723 MET cc_start: 0.9387 (mmt) cc_final: 0.9121 (mmt) REVERT: E 3758 MET cc_start: 0.8542 (mmm) cc_final: 0.8049 (tmm) REVERT: E 3796 SER cc_start: 0.9339 (m) cc_final: 0.8811 (t) REVERT: E 3883 ASP cc_start: 0.8465 (t0) cc_final: 0.8261 (m-30) REVERT: E 3955 MET cc_start: 0.8242 (ttt) cc_final: 0.7683 (ttt) REVERT: E 4015 GLU cc_start: 0.8867 (tm-30) cc_final: 0.8663 (tm-30) REVERT: E 4064 MET cc_start: 0.8519 (mtm) cc_final: 0.8003 (mpp) REVERT: E 4184 MET cc_start: 0.8628 (tmm) cc_final: 0.8182 (tmm) REVERT: E 4573 ILE cc_start: 0.9644 (tt) cc_final: 0.9411 (tt) REVERT: E 4702 ASP cc_start: 0.9147 (m-30) cc_final: 0.8628 (m-30) REVERT: E 4769 MET cc_start: 0.6693 (ptm) cc_final: 0.5123 (tpt) REVERT: E 4876 CYS cc_start: 0.8768 (m) cc_final: 0.8453 (m) REVERT: E 4938 ASP cc_start: 0.8173 (t70) cc_final: 0.7902 (t70) REVERT: I 33 LEU cc_start: 0.8121 (tp) cc_final: 0.6899 (mp) REVERT: I 177 GLU cc_start: 0.8118 (tp30) cc_final: 0.7667 (tp30) REVERT: I 196 MET cc_start: 0.8474 (mtm) cc_final: 0.7953 (mmt) REVERT: I 260 TRP cc_start: 0.5668 (m100) cc_final: 0.5336 (m100) REVERT: I 334 MET cc_start: 0.8931 (mmm) cc_final: 0.8287 (tpt) REVERT: I 383 HIS cc_start: 0.7416 (m90) cc_final: 0.7201 (m90) REVERT: I 483 MET cc_start: 0.8355 (mmp) cc_final: 0.7910 (mmm) REVERT: I 510 GLU cc_start: 0.8646 (mp0) cc_final: 0.8117 (mp0) REVERT: I 537 CYS cc_start: 0.7834 (m) cc_final: 0.7518 (m) REVERT: I 773 LEU cc_start: 0.9054 (mt) cc_final: 0.8667 (pt) REVERT: I 941 MET cc_start: 0.4463 (mmm) cc_final: 0.4244 (mmm) REVERT: I 1152 MET cc_start: 0.8947 (ttp) cc_final: 0.8592 (ttt) REVERT: I 1636 MET cc_start: 0.8684 (ppp) cc_final: 0.8394 (ppp) REVERT: I 2120 MET cc_start: 0.8967 (mtp) cc_final: 0.8736 (mtp) REVERT: I 2211 MET cc_start: 0.9034 (tmm) cc_final: 0.8613 (tmm) REVERT: I 2228 MET cc_start: 0.8833 (tmm) cc_final: 0.8435 (tmm) REVERT: I 2874 MET cc_start: 0.0104 (tpt) cc_final: -0.0270 (tpp) REVERT: I 3665 GLU cc_start: 0.8142 (tp30) cc_final: 0.7391 (tm-30) REVERT: I 3758 MET cc_start: 0.8550 (mmm) cc_final: 0.8011 (tmm) REVERT: I 3796 SER cc_start: 0.9341 (m) cc_final: 0.8784 (t) REVERT: I 3883 ASP cc_start: 0.8836 (t0) cc_final: 0.8590 (m-30) REVERT: I 3928 GLU cc_start: 0.8841 (tp30) cc_final: 0.8033 (tp30) REVERT: I 3955 MET cc_start: 0.8348 (ttt) cc_final: 0.7740 (ttt) REVERT: I 4015 GLU cc_start: 0.8884 (tm-30) cc_final: 0.8684 (tm-30) REVERT: I 4184 MET cc_start: 0.8720 (tmm) cc_final: 0.8273 (tmm) REVERT: I 4193 ILE cc_start: 0.9629 (mt) cc_final: 0.9293 (mm) REVERT: I 4573 ILE cc_start: 0.9628 (tt) cc_final: 0.9391 (tt) REVERT: I 4702 ASP cc_start: 0.9201 (m-30) cc_final: 0.8687 (m-30) REVERT: I 4769 MET cc_start: 0.6797 (ptm) cc_final: 0.5252 (tpt) REVERT: I 4876 CYS cc_start: 0.8823 (m) cc_final: 0.8418 (m) REVERT: I 4880 MET cc_start: 0.8722 (mmm) cc_final: 0.8405 (mmm) REVERT: I 4938 ASP cc_start: 0.8249 (t70) cc_final: 0.8025 (t70) REVERT: I 4989 MET cc_start: 0.8893 (tpp) cc_final: 0.8679 (tpp) REVERT: G 33 LEU cc_start: 0.8127 (tp) cc_final: 0.6950 (mp) REVERT: G 196 MET cc_start: 0.8560 (mtm) cc_final: 0.7942 (mmt) REVERT: G 260 TRP cc_start: 0.5677 (m100) cc_final: 0.5325 (m100) REVERT: G 334 MET cc_start: 0.8853 (mmm) cc_final: 0.8344 (tpp) REVERT: G 343 GLU cc_start: 0.8052 (mt-10) cc_final: 0.7092 (mm-30) REVERT: G 383 HIS cc_start: 0.7490 (m90) cc_final: 0.7191 (m90) REVERT: G 483 MET cc_start: 0.8418 (mmp) cc_final: 0.8083 (mmm) REVERT: G 510 GLU cc_start: 0.8649 (mp0) cc_final: 0.8120 (mp0) REVERT: G 537 CYS cc_start: 0.7848 (m) cc_final: 0.7534 (m) REVERT: G 773 LEU cc_start: 0.8974 (mt) cc_final: 0.8614 (pt) REVERT: G 1636 MET cc_start: 0.8682 (ppp) cc_final: 0.8391 (ppp) REVERT: G 2116 LEU cc_start: 0.9648 (tp) cc_final: 0.9437 (tp) REVERT: G 2120 MET cc_start: 0.8960 (mtp) cc_final: 0.8716 (mtp) REVERT: G 2211 MET cc_start: 0.9061 (tmm) cc_final: 0.8637 (tmm) REVERT: G 2228 MET cc_start: 0.8899 (tmm) cc_final: 0.8423 (tmm) REVERT: G 2874 MET cc_start: 0.0278 (tpt) cc_final: 0.0058 (tpt) REVERT: G 3665 GLU cc_start: 0.8392 (tp30) cc_final: 0.7493 (tm-30) REVERT: G 3723 MET cc_start: 0.9392 (mmt) cc_final: 0.9187 (mmt) REVERT: G 3758 MET cc_start: 0.8571 (mmm) cc_final: 0.8055 (tmm) REVERT: G 3778 MET cc_start: 0.8904 (tmm) cc_final: 0.8661 (tmm) REVERT: G 3796 SER cc_start: 0.9305 (m) cc_final: 0.8783 (t) REVERT: G 3883 ASP cc_start: 0.8897 (t0) cc_final: 0.8568 (m-30) REVERT: G 3955 MET cc_start: 0.8334 (ttt) cc_final: 0.7720 (ttt) REVERT: G 4015 GLU cc_start: 0.8860 (tm-30) cc_final: 0.8642 (tm-30) REVERT: G 4064 MET cc_start: 0.8543 (mtm) cc_final: 0.8007 (mpp) REVERT: G 4573 ILE cc_start: 0.9613 (tt) cc_final: 0.9359 (tt) REVERT: G 4702 ASP cc_start: 0.9186 (m-30) cc_final: 0.8698 (m-30) REVERT: G 4769 MET cc_start: 0.6742 (ptm) cc_final: 0.5187 (tpt) REVERT: G 4876 CYS cc_start: 0.8806 (m) cc_final: 0.8455 (m) REVERT: G 4880 MET cc_start: 0.8662 (mmm) cc_final: 0.8323 (mmm) REVERT: G 4938 ASP cc_start: 0.8157 (t70) cc_final: 0.7937 (t70) REVERT: G 4989 MET cc_start: 0.8917 (tpp) cc_final: 0.8706 (tpp) outliers start: 2 outliers final: 0 residues processed: 1207 average time/residue: 0.9397 time to fit residues: 2036.2383 Evaluate side-chains 898 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 898 time to evaluate : 9.192 ------------------------------------------------------------------------------- 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: 10.0000 chunk 38 optimal weight: 4.9990 chunk 32 optimal weight: 9.9990 chunk 17 optimal weight: 0.9980 chunk 3 optimal weight: 9.9990 chunk 12 optimal weight: 6.9990 chunk 20 optimal weight: 20.0000 chunk 37 optimal weight: 6.9990 chunk 4 optimal weight: 4.9990 chunk 22 optimal weight: 1.9990 chunk 28 optimal weight: 8.9990 overall best weight: 3.9988 ------------------------------------------------------------------------------- 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** F 25 HIS A 25 HIS H 25 HIS ** J 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 25 HIS ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3830 GLN B3896 ASN B4156 HIS B4803 HIS ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 113 HIS ** E 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1663 HIS ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E3643 ASN E3830 GLN E3896 ASN ** E3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E4691 GLN E4803 HIS E4833 ASN ** E4864 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1663 HIS ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I3830 GLN I3896 ASN I3950 ASN I4691 GLN I4803 HIS I5035 GLN ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1663 HIS ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G3643 ASN G3830 GLN G3896 ASN G3950 ASN G4691 GLN G4803 HIS Total number of N/Q/H flips: 30 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7962 moved from start: 0.4265 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.055 123720 Z= 0.299 Angle : 0.701 14.125 168736 Z= 0.353 Chirality : 0.042 0.409 19720 Planarity : 0.005 0.084 22200 Dihedral : 6.129 89.210 18292 Min Nonbonded Distance : 2.058 Molprobity Statistics. All-atom Clashscore : 12.95 Ramachandran Plot: Outliers : 0.12 % Allowed : 11.34 % Favored : 88.54 % Rotamer: Outliers : 0.02 % Allowed : 2.02 % Favored : 97.96 % 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: -2.10 (0.07), residues: 13356 helix: 0.03 (0.07), residues: 5800 sheet: -2.12 (0.15), residues: 1080 loop : -2.69 (0.07), residues: 6476 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.057 0.002 TRP B4716 HIS 0.010 0.001 HIS B4973 PHE 0.029 0.002 PHE B 910 TYR 0.028 0.002 TYR I1711 ARG 0.015 0.001 ARG G 553 *********************** 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 1222 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 1220 time to evaluate : 9.202 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: F 73 LYS cc_start: 0.9100 (tttm) cc_final: 0.8771 (tmtt) REVERT: F 74 LEU cc_start: 0.8197 (mm) cc_final: 0.7569 (mm) REVERT: A 26 TYR cc_start: 0.8823 (p90) cc_final: 0.8358 (p90) REVERT: A 36 PHE cc_start: 0.8763 (p90) cc_final: 0.8355 (p90) REVERT: A 73 LYS cc_start: 0.8946 (tttm) cc_final: 0.8569 (tmtt) REVERT: A 74 LEU cc_start: 0.8174 (mm) cc_final: 0.7564 (mm) REVERT: H 36 PHE cc_start: 0.8413 (p90) cc_final: 0.8120 (p90) REVERT: H 70 GLN cc_start: 0.7750 (mt0) cc_final: 0.7417 (mm-40) REVERT: H 73 LYS cc_start: 0.8881 (tmtt) cc_final: 0.8424 (tmtt) REVERT: H 74 LEU cc_start: 0.8152 (mm) cc_final: 0.7661 (mm) REVERT: J 26 TYR cc_start: 0.8805 (p90) cc_final: 0.8502 (p90) REVERT: J 37 ASP cc_start: 0.6881 (t0) cc_final: 0.6184 (t0) REVERT: J 73 LYS cc_start: 0.8978 (tmtt) cc_final: 0.8628 (tmtt) REVERT: J 74 LEU cc_start: 0.8262 (mm) cc_final: 0.7859 (mm) REVERT: B 177 GLU cc_start: 0.8048 (tp30) cc_final: 0.7608 (tp30) REVERT: B 196 MET cc_start: 0.8498 (mtm) cc_final: 0.7958 (mmt) REVERT: B 260 TRP cc_start: 0.5500 (m100) cc_final: 0.4957 (m100) REVERT: B 334 MET cc_start: 0.8689 (mmm) cc_final: 0.8116 (tpt) REVERT: B 343 GLU cc_start: 0.8031 (mt-10) cc_final: 0.7275 (mm-30) REVERT: B 403 MET cc_start: 0.9154 (mtt) cc_final: 0.8848 (mtt) REVERT: B 483 MET cc_start: 0.8413 (mmp) cc_final: 0.8121 (mmm) REVERT: B 510 GLU cc_start: 0.8622 (mp0) cc_final: 0.8042 (mp0) REVERT: B 537 CYS cc_start: 0.7833 (m) cc_final: 0.7619 (m) REVERT: B 1170 MET cc_start: 0.8409 (mmp) cc_final: 0.8130 (mmp) REVERT: B 1636 MET cc_start: 0.8788 (ppp) cc_final: 0.8440 (ppp) REVERT: B 1734 TYR cc_start: 0.8411 (m-10) cc_final: 0.8173 (m-10) REVERT: B 2010 LEU cc_start: 0.9559 (mm) cc_final: 0.9321 (mt) REVERT: B 2211 MET cc_start: 0.9021 (tmm) cc_final: 0.8597 (tmm) REVERT: B 2228 MET cc_start: 0.8767 (tmm) cc_final: 0.8424 (tmm) REVERT: B 2250 MET cc_start: 0.9281 (tpp) cc_final: 0.8754 (mmm) REVERT: B 2423 MET cc_start: 0.8015 (tmm) cc_final: 0.7786 (tmm) REVERT: B 3652 MET cc_start: 0.9130 (ttm) cc_final: 0.8704 (mtm) REVERT: B 3665 GLU cc_start: 0.8208 (tp30) cc_final: 0.7275 (tm-30) REVERT: B 3758 MET cc_start: 0.8365 (mmm) cc_final: 0.8094 (tmm) REVERT: B 3814 GLN cc_start: 0.8886 (tp40) cc_final: 0.8658 (tt0) REVERT: B 3928 GLU cc_start: 0.8825 (tp30) cc_final: 0.7907 (tp30) REVERT: B 3955 MET cc_start: 0.8415 (ttm) cc_final: 0.8199 (ttp) REVERT: B 4064 MET cc_start: 0.8178 (mpp) cc_final: 0.7890 (mpp) REVERT: B 4101 LYS cc_start: 0.8331 (mmtp) cc_final: 0.8023 (mmtm) REVERT: B 4184 MET cc_start: 0.8926 (tmm) cc_final: 0.8351 (tmm) REVERT: B 4639 MET cc_start: 0.7986 (mtm) cc_final: 0.7753 (mtp) REVERT: B 4702 ASP cc_start: 0.9022 (m-30) cc_final: 0.8700 (m-30) REVERT: B 4769 MET cc_start: 0.6705 (ptm) cc_final: 0.5233 (tpt) REVERT: B 4798 MET cc_start: 0.7744 (mtt) cc_final: 0.7519 (mtt) REVERT: B 4876 CYS cc_start: 0.8646 (m) cc_final: 0.8428 (m) REVERT: B 4938 ASP cc_start: 0.8152 (t70) cc_final: 0.7889 (t70) REVERT: B 4952 GLU cc_start: 0.7319 (tm-30) cc_final: 0.7018 (tm-30) REVERT: E 33 LEU cc_start: 0.8004 (tp) cc_final: 0.6760 (mp) REVERT: E 196 MET cc_start: 0.8433 (mtm) cc_final: 0.7925 (mmt) REVERT: E 202 MET cc_start: 0.8632 (mmm) cc_final: 0.8000 (mmm) REVERT: E 260 TRP cc_start: 0.5723 (m100) cc_final: 0.5453 (m100) REVERT: E 334 MET cc_start: 0.8716 (mmm) cc_final: 0.8154 (tpp) REVERT: E 343 GLU cc_start: 0.8092 (mt-10) cc_final: 0.7175 (mm-30) REVERT: E 510 GLU cc_start: 0.8557 (mp0) cc_final: 0.7965 (mp0) REVERT: E 537 CYS cc_start: 0.7581 (m) cc_final: 0.7370 (m) REVERT: E 773 LEU cc_start: 0.8940 (mt) cc_final: 0.8530 (pt) REVERT: E 910 PHE cc_start: 0.5919 (m-80) cc_final: 0.5132 (t80) REVERT: E 941 MET cc_start: 0.4411 (mmt) cc_final: 0.3874 (mmm) REVERT: E 1230 MET cc_start: 0.8903 (mmm) cc_final: 0.8680 (mmm) REVERT: E 1636 MET cc_start: 0.8679 (ppp) cc_final: 0.8403 (ppp) REVERT: E 2120 MET cc_start: 0.8944 (mtp) cc_final: 0.8693 (mtp) REVERT: E 2211 MET cc_start: 0.8959 (tmm) cc_final: 0.8537 (tmm) REVERT: E 2228 MET cc_start: 0.8612 (tmm) cc_final: 0.8272 (tmm) REVERT: E 2874 MET cc_start: -0.0080 (tpt) cc_final: -0.0315 (tpt) REVERT: E 3665 GLU cc_start: 0.8168 (tp30) cc_final: 0.7360 (tm-30) REVERT: E 3758 MET cc_start: 0.8511 (mmm) cc_final: 0.8049 (tmm) REVERT: E 3796 SER cc_start: 0.9281 (m) cc_final: 0.8897 (t) REVERT: E 3814 GLN cc_start: 0.8845 (tp40) cc_final: 0.8599 (tt0) REVERT: E 3883 ASP cc_start: 0.8568 (t0) cc_final: 0.8250 (m-30) REVERT: E 3955 MET cc_start: 0.8257 (ttt) cc_final: 0.7830 (ttp) REVERT: E 4064 MET cc_start: 0.8479 (mtm) cc_final: 0.7914 (mpp) REVERT: E 4184 MET cc_start: 0.8629 (tmm) cc_final: 0.8223 (tmm) REVERT: E 4573 ILE cc_start: 0.9648 (tt) cc_final: 0.9394 (tt) REVERT: E 4702 ASP cc_start: 0.9102 (m-30) cc_final: 0.8633 (m-30) REVERT: E 4769 MET cc_start: 0.6622 (ptm) cc_final: 0.5018 (tpt) REVERT: E 4876 CYS cc_start: 0.8557 (m) cc_final: 0.8158 (m) REVERT: E 4938 ASP cc_start: 0.8060 (t70) cc_final: 0.7809 (t70) REVERT: I 177 GLU cc_start: 0.8067 (tp30) cc_final: 0.7668 (tp30) REVERT: I 196 MET cc_start: 0.8437 (mtm) cc_final: 0.7935 (mmt) REVERT: I 202 MET cc_start: 0.8498 (mmm) cc_final: 0.8282 (mmm) REVERT: I 210 GLU cc_start: 0.8128 (mm-30) cc_final: 0.7922 (mm-30) REVERT: I 260 TRP cc_start: 0.5876 (m100) cc_final: 0.5391 (m100) REVERT: I 334 MET cc_start: 0.8907 (mmm) cc_final: 0.8295 (tpt) REVERT: I 383 HIS cc_start: 0.7428 (m90) cc_final: 0.7213 (m90) REVERT: I 483 MET cc_start: 0.8342 (mmp) cc_final: 0.8092 (mmm) REVERT: I 510 GLU cc_start: 0.8687 (mp0) cc_final: 0.8125 (mp0) REVERT: I 773 LEU cc_start: 0.8960 (mt) cc_final: 0.8586 (pt) REVERT: I 941 MET cc_start: 0.4463 (mmm) cc_final: 0.4232 (mmm) REVERT: I 1636 MET cc_start: 0.8658 (ppp) cc_final: 0.8399 (ppp) REVERT: I 2211 MET cc_start: 0.9018 (tmm) cc_final: 0.8606 (tmm) REVERT: I 2228 MET cc_start: 0.8774 (tmm) cc_final: 0.8405 (tmm) REVERT: I 2874 MET cc_start: -0.0053 (tpt) cc_final: -0.0286 (tpt) REVERT: I 3665 GLU cc_start: 0.8333 (tp30) cc_final: 0.7370 (tm-30) REVERT: I 3723 MET cc_start: 0.9289 (mmt) cc_final: 0.8619 (mmt) REVERT: I 3758 MET cc_start: 0.8474 (mmm) cc_final: 0.8122 (tmm) REVERT: I 3778 MET cc_start: 0.8862 (tmm) cc_final: 0.8598 (tmm) REVERT: I 3796 SER cc_start: 0.9285 (m) cc_final: 0.8386 (t) REVERT: I 3883 ASP cc_start: 0.8864 (t0) cc_final: 0.8535 (m-30) REVERT: I 3928 GLU cc_start: 0.8766 (tp30) cc_final: 0.7885 (tp30) REVERT: I 3955 MET cc_start: 0.8362 (ttt) cc_final: 0.7926 (ttp) REVERT: I 4064 MET cc_start: 0.8152 (mpp) cc_final: 0.7946 (mpp) REVERT: I 4184 MET cc_start: 0.8786 (tmm) cc_final: 0.8306 (tmm) REVERT: I 4193 ILE cc_start: 0.9641 (mt) cc_final: 0.9308 (mm) REVERT: I 4573 ILE cc_start: 0.9624 (tt) cc_final: 0.9388 (tt) REVERT: I 4702 ASP cc_start: 0.9176 (m-30) cc_final: 0.8709 (m-30) REVERT: I 4769 MET cc_start: 0.6736 (ptm) cc_final: 0.5145 (tpt) REVERT: I 4876 CYS cc_start: 0.8795 (m) cc_final: 0.8452 (m) REVERT: I 4880 MET cc_start: 0.8762 (mmm) cc_final: 0.8498 (mmm) REVERT: I 4938 ASP cc_start: 0.8156 (t70) cc_final: 0.7935 (t70) REVERT: G 196 MET cc_start: 0.8491 (mtm) cc_final: 0.7943 (mmt) REVERT: G 202 MET cc_start: 0.8542 (mmm) cc_final: 0.7854 (mmm) REVERT: G 260 TRP cc_start: 0.5759 (m100) cc_final: 0.5306 (m100) REVERT: G 334 MET cc_start: 0.8700 (mmm) cc_final: 0.8238 (tpp) REVERT: G 343 GLU cc_start: 0.8155 (mt-10) cc_final: 0.7202 (mm-30) REVERT: G 383 HIS cc_start: 0.7381 (m90) cc_final: 0.7118 (m90) REVERT: G 483 MET cc_start: 0.8388 (mmp) cc_final: 0.8114 (mmm) REVERT: G 510 GLU cc_start: 0.8582 (mp0) cc_final: 0.8046 (mp0) REVERT: G 537 CYS cc_start: 0.7775 (m) cc_final: 0.7562 (m) REVERT: G 773 LEU cc_start: 0.8972 (mt) cc_final: 0.8594 (pt) REVERT: G 941 MET cc_start: 0.5052 (mmt) cc_final: 0.4800 (mmm) REVERT: G 1152 MET cc_start: 0.8972 (ttp) cc_final: 0.8629 (ttt) REVERT: G 1230 MET cc_start: 0.8971 (mmm) cc_final: 0.8762 (mmm) REVERT: G 1636 MET cc_start: 0.8666 (ppp) cc_final: 0.8392 (ppp) REVERT: G 2120 MET cc_start: 0.8923 (mtp) cc_final: 0.8699 (mtp) REVERT: G 2211 MET cc_start: 0.9087 (tmm) cc_final: 0.8629 (tmm) REVERT: G 2228 MET cc_start: 0.8792 (tmm) cc_final: 0.8397 (tmm) REVERT: G 2874 MET cc_start: -0.0068 (tpt) cc_final: -0.0305 (tpt) REVERT: G 3665 GLU cc_start: 0.8389 (tp30) cc_final: 0.7417 (tm-30) REVERT: G 3758 MET cc_start: 0.8608 (mmm) cc_final: 0.8068 (tmm) REVERT: G 3778 MET cc_start: 0.8909 (tmm) cc_final: 0.8668 (tmm) REVERT: G 3796 SER cc_start: 0.9388 (m) cc_final: 0.9025 (t) REVERT: G 3814 GLN cc_start: 0.8873 (tp40) cc_final: 0.8634 (tt0) REVERT: G 3883 ASP cc_start: 0.8789 (t0) cc_final: 0.8405 (m-30) REVERT: G 3955 MET cc_start: 0.8368 (ttt) cc_final: 0.7797 (ttt) REVERT: G 4064 MET cc_start: 0.8446 (mtm) cc_final: 0.7861 (mpp) REVERT: G 4573 ILE cc_start: 0.9626 (tt) cc_final: 0.9398 (tt) REVERT: G 4702 ASP cc_start: 0.9165 (m-30) cc_final: 0.8714 (m-30) REVERT: G 4769 MET cc_start: 0.6674 (ptm) cc_final: 0.5078 (tpt) REVERT: G 4876 CYS cc_start: 0.8543 (m) cc_final: 0.8128 (m) REVERT: G 4938 ASP cc_start: 0.8019 (t70) cc_final: 0.7788 (t70) outliers start: 2 outliers final: 0 residues processed: 1222 average time/residue: 0.9247 time to fit residues: 2045.7922 Evaluate side-chains 916 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 916 time to evaluate : 9.237 ------------------------------------------------------------------------------- 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: 6.9990 chunk 38 optimal weight: 0.3980 chunk 24 optimal weight: 8.9990 chunk 23 optimal weight: 5.9990 chunk 17 optimal weight: 7.9990 chunk 15 optimal weight: 9.9990 chunk 11 optimal weight: 30.0000 chunk 7 optimal weight: 5.9990 chunk 26 optimal weight: 6.9990 chunk 19 optimal weight: 4.9990 overall best weight: 4.8788 ------------------------------------------------------------------------------- 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** F 25 HIS A 25 HIS H 25 HIS ** J 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 25 HIS ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 399 GLN ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3830 GLN B4156 HIS ** B4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4803 HIS ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1663 HIS ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E3830 GLN ** E3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4864 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 113 HIS ** I 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1663 HIS ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I2029 GLN I3830 GLN I4156 HIS I5035 GLN ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 113 HIS ** G 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1663 HIS ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G3830 GLN Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7992 moved from start: 0.4571 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.067 123720 Z= 0.360 Angle : 0.751 14.246 168736 Z= 0.378 Chirality : 0.044 0.453 19720 Planarity : 0.005 0.084 22200 Dihedral : 6.190 87.116 18292 Min Nonbonded Distance : 2.047 Molprobity Statistics. All-atom Clashscore : 14.46 Ramachandran Plot: Outliers : 0.12 % Allowed : 12.53 % Favored : 87.35 % Rotamer: Outliers : 0.00 % Allowed : 2.00 % Favored : 98.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 1.83 % Twisted General : 0.20 % 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: -2.16 (0.07), residues: 13356 helix: 0.01 (0.07), residues: 5856 sheet: -2.13 (0.15), residues: 1088 loop : -2.77 (0.07), residues: 6412 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.002 TRP B3661 HIS 0.010 0.002 HIS B4973 PHE 0.052 0.002 PHE B 910 TYR 0.022 0.002 TYR B1711 ARG 0.010 0.001 ARG G 553 *********************** 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 1167 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1167 time to evaluate : 9.214 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: F 73 LYS cc_start: 0.9127 (tttm) cc_final: 0.8787 (tmtt) REVERT: F 74 LEU cc_start: 0.8290 (mm) cc_final: 0.7651 (mm) REVERT: A 26 TYR cc_start: 0.8867 (p90) cc_final: 0.8536 (p90) REVERT: A 36 PHE cc_start: 0.8766 (p90) cc_final: 0.8314 (p90) REVERT: A 52 LYS cc_start: 0.8145 (mtmt) cc_final: 0.7669 (ptpp) REVERT: A 66 MET cc_start: 0.7145 (mmm) cc_final: 0.6716 (ptm) REVERT: A 73 LYS cc_start: 0.9065 (tttm) cc_final: 0.8644 (tmtt) REVERT: A 74 LEU cc_start: 0.8313 (mm) cc_final: 0.7719 (mm) REVERT: H 8 SER cc_start: 0.8603 (p) cc_final: 0.8401 (p) REVERT: H 70 GLN cc_start: 0.7739 (mt0) cc_final: 0.7236 (mt0) REVERT: H 73 LYS cc_start: 0.8864 (tmtt) cc_final: 0.8406 (tmtt) REVERT: H 74 LEU cc_start: 0.8254 (mm) cc_final: 0.7827 (mm) REVERT: J 37 ASP cc_start: 0.7022 (t0) cc_final: 0.6250 (t0) REVERT: J 73 LYS cc_start: 0.8987 (tmtt) cc_final: 0.8627 (tmtt) REVERT: J 74 LEU cc_start: 0.8224 (mm) cc_final: 0.7817 (mm) REVERT: B 177 GLU cc_start: 0.8076 (tp30) cc_final: 0.7643 (tp30) REVERT: B 196 MET cc_start: 0.8502 (mtm) cc_final: 0.7973 (mmt) REVERT: B 202 MET cc_start: 0.8670 (mmm) cc_final: 0.8027 (mmm) REVERT: B 260 TRP cc_start: 0.5648 (m100) cc_final: 0.5010 (m100) REVERT: B 334 MET cc_start: 0.8727 (mmm) cc_final: 0.8113 (tpt) REVERT: B 343 GLU cc_start: 0.8234 (mt-10) cc_final: 0.7262 (mm-30) REVERT: B 483 MET cc_start: 0.8391 (mmp) cc_final: 0.8039 (mmm) REVERT: B 510 GLU cc_start: 0.8631 (mp0) cc_final: 0.8061 (mp0) REVERT: B 537 CYS cc_start: 0.7890 (m) cc_final: 0.7577 (m) REVERT: B 941 MET cc_start: 0.4968 (mmm) cc_final: 0.4274 (mmm) REVERT: B 1636 MET cc_start: 0.8780 (ppp) cc_final: 0.8475 (ppp) REVERT: B 2116 LEU cc_start: 0.9611 (tp) cc_final: 0.9380 (tp) REVERT: B 2120 MET cc_start: 0.9022 (mtp) cc_final: 0.8735 (mtp) REVERT: B 2211 MET cc_start: 0.9069 (tmm) cc_final: 0.8709 (tmm) REVERT: B 2228 MET cc_start: 0.8728 (tmm) cc_final: 0.8412 (tmm) REVERT: B 2250 MET cc_start: 0.9303 (tpp) cc_final: 0.8764 (tmm) REVERT: B 2423 MET cc_start: 0.8044 (tmm) cc_final: 0.7765 (tmm) REVERT: B 2874 MET cc_start: 0.0641 (tpp) cc_final: 0.0231 (tpp) REVERT: B 3665 GLU cc_start: 0.8264 (tp30) cc_final: 0.7349 (tm-30) REVERT: B 3723 MET cc_start: 0.9277 (mmt) cc_final: 0.8631 (mmt) REVERT: B 3758 MET cc_start: 0.8619 (mmm) cc_final: 0.8022 (tmm) REVERT: B 3928 GLU cc_start: 0.8798 (tp30) cc_final: 0.7972 (tp30) REVERT: B 3955 MET cc_start: 0.8411 (ttm) cc_final: 0.8171 (ttp) REVERT: B 4064 MET cc_start: 0.8145 (mpp) cc_final: 0.7876 (mpp) REVERT: B 4184 MET cc_start: 0.8898 (tmm) cc_final: 0.8258 (tmm) REVERT: B 4639 MET cc_start: 0.8130 (mtm) cc_final: 0.7786 (mtt) REVERT: B 4702 ASP cc_start: 0.9120 (m-30) cc_final: 0.8807 (m-30) REVERT: B 4769 MET cc_start: 0.6692 (ptm) cc_final: 0.5347 (tpt) REVERT: B 4798 MET cc_start: 0.7945 (mtt) cc_final: 0.7663 (mtt) REVERT: B 4938 ASP cc_start: 0.8221 (t70) cc_final: 0.7988 (t70) REVERT: B 4952 GLU cc_start: 0.7380 (tm-30) cc_final: 0.7054 (tm-30) REVERT: E 196 MET cc_start: 0.8447 (mtm) cc_final: 0.7973 (mmt) REVERT: E 202 MET cc_start: 0.8620 (mmm) cc_final: 0.8085 (mmm) REVERT: E 334 MET cc_start: 0.8729 (mmm) cc_final: 0.8205 (tpp) REVERT: E 343 GLU cc_start: 0.8218 (mt-10) cc_final: 0.7231 (mm-30) REVERT: E 510 GLU cc_start: 0.8657 (mp0) cc_final: 0.8049 (mp0) REVERT: E 537 CYS cc_start: 0.7650 (m) cc_final: 0.7347 (m) REVERT: E 773 LEU cc_start: 0.8948 (mt) cc_final: 0.8558 (pt) REVERT: E 910 PHE cc_start: 0.5804 (m-80) cc_final: 0.5062 (t80) REVERT: E 1271 ARG cc_start: 0.6410 (tpt170) cc_final: 0.6048 (tpt170) REVERT: E 1636 MET cc_start: 0.8714 (ppp) cc_final: 0.8405 (ppp) REVERT: E 1733 GLU cc_start: 0.7849 (mm-30) cc_final: 0.7418 (mm-30) REVERT: E 2211 MET cc_start: 0.8935 (tmm) cc_final: 0.8491 (tmm) REVERT: E 2228 MET cc_start: 0.8592 (tmm) cc_final: 0.8307 (tmm) REVERT: E 2423 MET cc_start: 0.8128 (tmm) cc_final: 0.7853 (tmm) REVERT: E 2874 MET cc_start: -0.0076 (tpt) cc_final: -0.0359 (tpp) REVERT: E 3652 MET cc_start: 0.9072 (ttt) cc_final: 0.8866 (ttm) REVERT: E 3665 GLU cc_start: 0.8179 (tp30) cc_final: 0.7472 (tm-30) REVERT: E 3758 MET cc_start: 0.8524 (mmm) cc_final: 0.8165 (tmm) REVERT: E 3796 SER cc_start: 0.9307 (m) cc_final: 0.8888 (t) REVERT: E 3955 MET cc_start: 0.8342 (ttt) cc_final: 0.8019 (ttt) REVERT: E 4064 MET cc_start: 0.8421 (mtm) cc_final: 0.7924 (mpp) REVERT: E 4573 ILE cc_start: 0.9650 (tt) cc_final: 0.9387 (tt) REVERT: E 4702 ASP cc_start: 0.9093 (m-30) cc_final: 0.8761 (m-30) REVERT: E 4769 MET cc_start: 0.6680 (ptm) cc_final: 0.5131 (tpt) REVERT: E 4876 CYS cc_start: 0.8529 (m) cc_final: 0.8186 (m) REVERT: E 4938 ASP cc_start: 0.8101 (t70) cc_final: 0.7877 (t70) REVERT: I 177 GLU cc_start: 0.8115 (tp30) cc_final: 0.7715 (tp30) REVERT: I 196 MET cc_start: 0.8427 (mtm) cc_final: 0.7922 (mmt) REVERT: I 334 MET cc_start: 0.8823 (mmm) cc_final: 0.8155 (tpt) REVERT: I 343 GLU cc_start: 0.8159 (mt-10) cc_final: 0.7196 (mm-30) REVERT: I 383 HIS cc_start: 0.7347 (m90) cc_final: 0.7082 (m90) REVERT: I 483 MET cc_start: 0.8441 (mmp) cc_final: 0.8123 (mmm) REVERT: I 510 GLU cc_start: 0.8660 (mp0) cc_final: 0.8112 (mp0) REVERT: I 537 CYS cc_start: 0.7927 (m) cc_final: 0.7515 (m) REVERT: I 773 LEU cc_start: 0.8957 (mt) cc_final: 0.8579 (pt) REVERT: I 941 MET cc_start: 0.4873 (mmm) cc_final: 0.4638 (mmm) REVERT: I 1636 MET cc_start: 0.8701 (ppp) cc_final: 0.8427 (ppp) REVERT: I 2211 MET cc_start: 0.9035 (tmm) cc_final: 0.8644 (tmm) REVERT: I 2228 MET cc_start: 0.8697 (tmm) cc_final: 0.8409 (tmm) REVERT: I 2423 MET cc_start: 0.8065 (tmm) cc_final: 0.7783 (tmm) REVERT: I 2874 MET cc_start: -0.0353 (tpt) cc_final: -0.0625 (tpp) REVERT: I 3758 MET cc_start: 0.8438 (mmm) cc_final: 0.7988 (tmm) REVERT: I 3778 MET cc_start: 0.8836 (tmm) cc_final: 0.8560 (tmm) REVERT: I 3796 SER cc_start: 0.9257 (m) cc_final: 0.8841 (t) REVERT: I 3883 ASP cc_start: 0.8878 (t0) cc_final: 0.8484 (m-30) REVERT: I 3928 GLU cc_start: 0.8710 (tp30) cc_final: 0.7965 (tp30) REVERT: I 3955 MET cc_start: 0.8402 (ttt) cc_final: 0.8147 (ttt) REVERT: I 4064 MET cc_start: 0.8196 (mpp) cc_final: 0.7905 (mpp) REVERT: I 4184 MET cc_start: 0.8822 (tmm) cc_final: 0.8326 (tmm) REVERT: I 4193 ILE cc_start: 0.9631 (mt) cc_final: 0.9282 (mm) REVERT: I 4702 ASP cc_start: 0.9177 (m-30) cc_final: 0.8875 (m-30) REVERT: I 4769 MET cc_start: 0.6786 (ptm) cc_final: 0.5244 (tpt) REVERT: I 4876 CYS cc_start: 0.8594 (m) cc_final: 0.8246 (m) REVERT: I 4880 MET cc_start: 0.8877 (mmm) cc_final: 0.8450 (mmm) REVERT: G 196 MET cc_start: 0.8488 (mtm) cc_final: 0.8000 (mmt) REVERT: G 334 MET cc_start: 0.8742 (mmm) cc_final: 0.8162 (tpt) REVERT: G 343 GLU cc_start: 0.8212 (mt-10) cc_final: 0.7237 (mm-30) REVERT: G 483 MET cc_start: 0.8431 (mmp) cc_final: 0.8056 (mmm) REVERT: G 510 GLU cc_start: 0.8662 (mp0) cc_final: 0.8106 (mp0) REVERT: G 537 CYS cc_start: 0.7858 (m) cc_final: 0.7557 (m) REVERT: G 773 LEU cc_start: 0.8983 (mt) cc_final: 0.8622 (pt) REVERT: G 1636 MET cc_start: 0.8695 (ppp) cc_final: 0.8396 (ppp) REVERT: G 2211 MET cc_start: 0.9046 (tmm) cc_final: 0.8580 (tmm) REVERT: G 2228 MET cc_start: 0.8729 (tmm) cc_final: 0.8417 (tmm) REVERT: G 2423 MET cc_start: 0.8029 (tmm) cc_final: 0.7749 (tmm) REVERT: G 2874 MET cc_start: -0.0070 (tpt) cc_final: -0.0324 (tpt) REVERT: G 3723 MET cc_start: 0.9321 (mmt) cc_final: 0.9106 (mmt) REVERT: G 3758 MET cc_start: 0.8618 (mmm) cc_final: 0.8193 (tmm) REVERT: G 3778 MET cc_start: 0.8882 (tmm) cc_final: 0.8638 (tmm) REVERT: G 3796 SER cc_start: 0.9312 (m) cc_final: 0.8740 (t) REVERT: G 3955 MET cc_start: 0.8460 (ttt) cc_final: 0.8127 (ttt) REVERT: G 4064 MET cc_start: 0.8445 (mtm) cc_final: 0.7913 (mpp) REVERT: G 4702 ASP cc_start: 0.9167 (m-30) cc_final: 0.8712 (m-30) REVERT: G 4769 MET cc_start: 0.6727 (ptm) cc_final: 0.5186 (tpt) REVERT: G 4798 MET cc_start: 0.8778 (mmm) cc_final: 0.8410 (mmm) REVERT: G 4864 ASN cc_start: 0.7125 (m110) cc_final: 0.6820 (m-40) REVERT: G 4876 CYS cc_start: 0.8604 (m) cc_final: 0.8241 (m) REVERT: G 4880 MET cc_start: 0.8771 (mmm) cc_final: 0.8507 (mmm) REVERT: G 4938 ASP cc_start: 0.8126 (t70) cc_final: 0.7915 (t70) outliers start: 0 outliers final: 0 residues processed: 1167 average time/residue: 0.9281 time to fit residues: 1961.7964 Evaluate side-chains 880 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 880 time to evaluate : 9.249 ------------------------------------------------------------------------------- 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: 9.9990 chunk 30 optimal weight: 20.0000 chunk 35 optimal weight: 6.9990 chunk 36 optimal weight: 7.9990 chunk 33 optimal weight: 5.9990 chunk 21 optimal weight: 30.0000 chunk 15 optimal weight: 9.9990 chunk 28 optimal weight: 10.0000 chunk 11 optimal weight: 30.0000 chunk 32 optimal weight: 2.9990 chunk 23 optimal weight: 10.0000 overall best weight: 6.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** F 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 25 HIS ** H 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 25 HIS ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 113 HIS ** B 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 904 HIS B1084 GLN B1165 ASN B1254 HIS ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1952 GLN B1972 ASN ** B1973 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2169 GLN ** B2291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3850 GLN B4156 HIS ** B4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4803 HIS E 84 ASN ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 921 ASN E1084 GLN ** E1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1254 HIS ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1952 GLN ** E1973 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2169 GLN E2349 ASN ** E3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E4803 HIS ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 394 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** I1084 GLN ** I1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1206 GLN ** I1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1973 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I2169 GLN I2349 ASN ** I3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I4156 HIS I4803 HIS I5035 GLN G 84 ASN ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G1084 GLN ** G1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1973 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G2169 GLN G2349 ASN ** G3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4156 HIS G4803 HIS G4933 GLN Total number of N/Q/H flips: 35 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8037 moved from start: 0.4989 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.082 123720 Z= 0.483 Angle : 0.865 17.798 168736 Z= 0.436 Chirality : 0.048 0.495 19720 Planarity : 0.005 0.088 22200 Dihedral : 6.573 87.806 18292 Min Nonbonded Distance : 1.992 Molprobity Statistics. All-atom Clashscore : 17.03 Ramachandran Plot: Outliers : 0.13 % Allowed : 13.57 % Favored : 86.30 % Rotamer: Outliers : 0.00 % Allowed : 1.84 % Favored : 98.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 1.83 % Twisted General : 0.33 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.45 (0.07), residues: 13356 helix: -0.29 (0.07), residues: 5816 sheet: -2.07 (0.16), residues: 976 loop : -2.90 (0.07), residues: 6564 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.062 0.002 TRP B4716 HIS 0.013 0.002 HIS G4886 PHE 0.033 0.003 PHE I1836 TYR 0.031 0.002 TYR G4080 ARG 0.010 0.001 ARG G 553 *********************** 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 1113 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1113 time to evaluate : 9.306 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: F 73 LYS cc_start: 0.9068 (tttm) cc_final: 0.8736 (tmtt) REVERT: F 74 LEU cc_start: 0.8431 (mm) cc_final: 0.8193 (mm) REVERT: A 26 TYR cc_start: 0.8858 (p90) cc_final: 0.8218 (p90) REVERT: A 36 PHE cc_start: 0.8793 (p90) cc_final: 0.8335 (p90) REVERT: A 37 ASP cc_start: 0.7647 (t0) cc_final: 0.7158 (t0) REVERT: A 52 LYS cc_start: 0.8114 (mtmt) cc_final: 0.7731 (mtmm) REVERT: A 73 LYS cc_start: 0.9037 (tttm) cc_final: 0.8684 (tmtt) REVERT: A 74 LEU cc_start: 0.8450 (mm) cc_final: 0.8163 (mm) REVERT: H 73 LYS cc_start: 0.9004 (tmtt) cc_final: 0.8489 (tmtt) REVERT: H 74 LEU cc_start: 0.8367 (mm) cc_final: 0.7755 (mm) REVERT: J 73 LYS cc_start: 0.9003 (tmtt) cc_final: 0.8617 (tmtt) REVERT: J 74 LEU cc_start: 0.8332 (mm) cc_final: 0.7881 (mm) REVERT: B 177 GLU cc_start: 0.8145 (tp30) cc_final: 0.7789 (tp30) REVERT: B 196 MET cc_start: 0.8540 (mtm) cc_final: 0.8018 (mmt) REVERT: B 202 MET cc_start: 0.8619 (mmm) cc_final: 0.8128 (mmm) REVERT: B 260 TRP cc_start: 0.5960 (m100) cc_final: 0.5411 (m100) REVERT: B 334 MET cc_start: 0.8609 (mmm) cc_final: 0.7980 (tpt) REVERT: B 483 MET cc_start: 0.8522 (mmp) cc_final: 0.8113 (mmm) REVERT: B 510 GLU cc_start: 0.8730 (mp0) cc_final: 0.8123 (mp0) REVERT: B 1636 MET cc_start: 0.8772 (ppp) cc_final: 0.8475 (ppp) REVERT: B 2010 LEU cc_start: 0.9593 (mm) cc_final: 0.9382 (mt) REVERT: B 2116 LEU cc_start: 0.9641 (tp) cc_final: 0.9430 (tp) REVERT: B 2211 MET cc_start: 0.9119 (tmm) cc_final: 0.8749 (tmm) REVERT: B 2228 MET cc_start: 0.8787 (tmm) cc_final: 0.8443 (tmm) REVERT: B 2423 MET cc_start: 0.8064 (tmm) cc_final: 0.7734 (tmm) REVERT: B 2874 MET cc_start: 0.0620 (tpp) cc_final: 0.0255 (tpp) REVERT: B 3665 GLU cc_start: 0.8330 (tp30) cc_final: 0.7428 (tm-30) REVERT: B 3758 MET cc_start: 0.8434 (mmm) cc_final: 0.8055 (tmm) REVERT: B 3814 GLN cc_start: 0.9017 (tp40) cc_final: 0.8640 (tp-100) REVERT: B 3883 ASP cc_start: 0.8731 (t0) cc_final: 0.8519 (t0) REVERT: B 3928 GLU cc_start: 0.8811 (tp30) cc_final: 0.8081 (tp30) REVERT: B 3955 MET cc_start: 0.8445 (ttm) cc_final: 0.8150 (ttp) REVERT: B 4064 MET cc_start: 0.8305 (mpp) cc_final: 0.8007 (mpp) REVERT: B 4184 MET cc_start: 0.8937 (tmm) cc_final: 0.8309 (tmm) REVERT: B 4639 MET cc_start: 0.8409 (mtm) cc_final: 0.8053 (mtt) REVERT: B 4702 ASP cc_start: 0.9165 (m-30) cc_final: 0.8865 (m-30) REVERT: B 4816 ILE cc_start: 0.8421 (mm) cc_final: 0.8193 (mm) REVERT: B 4973 HIS cc_start: 0.7469 (m90) cc_final: 0.6777 (m90) REVERT: E 196 MET cc_start: 0.8485 (mtm) cc_final: 0.8003 (mmt) REVERT: E 202 MET cc_start: 0.8654 (mmm) cc_final: 0.8156 (mmm) REVERT: E 334 MET cc_start: 0.8733 (mmm) cc_final: 0.8327 (tpp) REVERT: E 481 GLU cc_start: 0.7464 (mm-30) cc_final: 0.6780 (tp30) REVERT: E 483 MET cc_start: 0.8371 (mmp) cc_final: 0.7593 (mmm) REVERT: E 510 GLU cc_start: 0.8703 (mp0) cc_final: 0.8070 (mp0) REVERT: E 537 CYS cc_start: 0.7633 (m) cc_final: 0.7412 (m) REVERT: E 773 LEU cc_start: 0.9084 (mt) cc_final: 0.8562 (pt) REVERT: E 910 PHE cc_start: 0.5665 (m-80) cc_final: 0.4872 (t80) REVERT: E 941 MET cc_start: 0.5140 (mmm) cc_final: 0.4610 (mmm) REVERT: E 1636 MET cc_start: 0.8750 (ppp) cc_final: 0.8470 (ppp) REVERT: E 2211 MET cc_start: 0.8949 (tmm) cc_final: 0.8516 (tmm) REVERT: E 2228 MET cc_start: 0.8668 (tmm) cc_final: 0.8356 (tmm) REVERT: E 2423 MET cc_start: 0.8151 (tmm) cc_final: 0.7822 (tmm) REVERT: E 2874 MET cc_start: -0.0243 (tpt) cc_final: -0.0562 (tpp) REVERT: E 3723 MET cc_start: 0.9393 (mmt) cc_final: 0.9151 (mmt) REVERT: E 3758 MET cc_start: 0.8436 (mmm) cc_final: 0.7977 (tmm) REVERT: E 3796 SER cc_start: 0.9337 (m) cc_final: 0.8816 (t) REVERT: E 3814 GLN cc_start: 0.8985 (tp40) cc_final: 0.8607 (tp-100) REVERT: E 4064 MET cc_start: 0.8494 (mtm) cc_final: 0.8025 (mpp) REVERT: E 4184 MET cc_start: 0.8670 (ppp) cc_final: 0.8447 (ppp) REVERT: E 4702 ASP cc_start: 0.9157 (m-30) cc_final: 0.8840 (m-30) REVERT: E 4769 MET cc_start: 0.6765 (ptm) cc_final: 0.5537 (tpt) REVERT: E 4876 CYS cc_start: 0.8567 (m) cc_final: 0.8244 (m) REVERT: E 4952 GLU cc_start: 0.8148 (tp30) cc_final: 0.7914 (tm-30) REVERT: E 4973 HIS cc_start: 0.7468 (m90) cc_final: 0.6826 (m90) REVERT: I 177 GLU cc_start: 0.8147 (tp30) cc_final: 0.7733 (tp30) REVERT: I 196 MET cc_start: 0.8456 (mtm) cc_final: 0.7982 (mmt) REVERT: I 202 MET cc_start: 0.8608 (mmm) cc_final: 0.8132 (mmm) REVERT: I 343 GLU cc_start: 0.8136 (mt-10) cc_final: 0.7159 (mm-30) REVERT: I 481 GLU cc_start: 0.7482 (mm-30) cc_final: 0.7064 (mm-30) REVERT: I 483 MET cc_start: 0.8472 (mmp) cc_final: 0.8050 (mmm) REVERT: I 510 GLU cc_start: 0.8783 (mp0) cc_final: 0.8198 (mp0) REVERT: I 537 CYS cc_start: 0.7825 (m) cc_final: 0.7507 (m) REVERT: I 773 LEU cc_start: 0.9106 (mt) cc_final: 0.8611 (pt) REVERT: I 941 MET cc_start: 0.5028 (mmm) cc_final: 0.4718 (mmm) REVERT: I 1115 LEU cc_start: 0.9446 (tp) cc_final: 0.8981 (tt) REVERT: I 1636 MET cc_start: 0.8750 (ppp) cc_final: 0.8468 (ppp) REVERT: I 1703 LEU cc_start: 0.8703 (pt) cc_final: 0.8503 (pt) REVERT: I 2120 MET cc_start: 0.8932 (mtp) cc_final: 0.8621 (mtp) REVERT: I 2211 MET cc_start: 0.9062 (tmm) cc_final: 0.8636 (tmm) REVERT: I 2228 MET cc_start: 0.8767 (tmm) cc_final: 0.8406 (tmm) REVERT: I 2423 MET cc_start: 0.8092 (tmm) cc_final: 0.7757 (tmm) REVERT: I 2874 MET cc_start: -0.0076 (tpt) cc_final: -0.0416 (tpp) REVERT: I 3665 GLU cc_start: 0.8381 (mm-30) cc_final: 0.7647 (tm-30) REVERT: I 3758 MET cc_start: 0.8433 (mmm) cc_final: 0.7975 (tmm) REVERT: I 3778 MET cc_start: 0.8854 (tmm) cc_final: 0.8595 (tmm) REVERT: I 3796 SER cc_start: 0.9166 (m) cc_final: 0.8818 (t) REVERT: I 3928 GLU cc_start: 0.8766 (tp30) cc_final: 0.8100 (tp30) REVERT: I 4064 MET cc_start: 0.8273 (mpp) cc_final: 0.7884 (mpp) REVERT: I 4184 MET cc_start: 0.8847 (tmm) cc_final: 0.8359 (tmm) REVERT: I 4702 ASP cc_start: 0.9185 (m-30) cc_final: 0.8882 (m-30) REVERT: I 4769 MET cc_start: 0.6871 (ptm) cc_final: 0.5641 (tpt) REVERT: I 4798 MET cc_start: 0.7798 (mtt) cc_final: 0.7526 (mtt) REVERT: I 4876 CYS cc_start: 0.8499 (m) cc_final: 0.8258 (m) REVERT: I 4880 MET cc_start: 0.8994 (mmm) cc_final: 0.8754 (mmp) REVERT: G 196 MET cc_start: 0.8530 (mtm) cc_final: 0.8032 (mmt) REVERT: G 202 MET cc_start: 0.8726 (mmm) cc_final: 0.8264 (mmm) REVERT: G 334 MET cc_start: 0.8602 (mmm) cc_final: 0.7952 (tpt) REVERT: G 481 GLU cc_start: 0.7519 (mm-30) cc_final: 0.7101 (mm-30) REVERT: G 483 MET cc_start: 0.8527 (mmp) cc_final: 0.8073 (mmm) REVERT: G 510 GLU cc_start: 0.8773 (mp0) cc_final: 0.8191 (mp0) REVERT: G 773 LEU cc_start: 0.9106 (mt) cc_final: 0.8623 (pt) REVERT: G 941 MET cc_start: 0.4978 (mmt) cc_final: 0.4693 (mmm) REVERT: G 1636 MET cc_start: 0.8747 (ppp) cc_final: 0.8457 (ppp) REVERT: G 2211 MET cc_start: 0.9074 (tmm) cc_final: 0.8617 (tmm) REVERT: G 2228 MET cc_start: 0.8783 (tmm) cc_final: 0.8391 (tmm) REVERT: G 2423 MET cc_start: 0.8080 (tmm) cc_final: 0.7744 (tmm) REVERT: G 2874 MET cc_start: -0.0512 (tpt) cc_final: -0.0803 (tpp) REVERT: G 3665 GLU cc_start: 0.8439 (mm-30) cc_final: 0.7666 (tm-30) REVERT: G 3758 MET cc_start: 0.8540 (mmm) cc_final: 0.8009 (tmm) REVERT: G 3796 SER cc_start: 0.9276 (m) cc_final: 0.8849 (t) REVERT: G 3814 GLN cc_start: 0.9017 (tp40) cc_final: 0.8631 (tp-100) REVERT: G 4064 MET cc_start: 0.8474 (mtm) cc_final: 0.7987 (mpp) REVERT: G 4702 ASP cc_start: 0.9187 (m-30) cc_final: 0.8876 (m-30) REVERT: G 4769 MET cc_start: 0.6830 (ptm) cc_final: 0.5581 (tpt) REVERT: G 4798 MET cc_start: 0.8806 (mmm) cc_final: 0.8451 (mmm) REVERT: G 4864 ASN cc_start: 0.7192 (m110) cc_final: 0.6870 (m-40) REVERT: G 4876 CYS cc_start: 0.8572 (m) cc_final: 0.8281 (m) outliers start: 0 outliers final: 0 residues processed: 1113 average time/residue: 0.9394 time to fit residues: 1890.8123 Evaluate side-chains 862 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 862 time to evaluate : 9.266 ------------------------------------------------------------------------------- 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: 8.9990 chunk 18 optimal weight: 8.9990 chunk 26 optimal weight: 5.9990 chunk 39 optimal weight: 6.9990 chunk 36 optimal weight: 8.9990 chunk 31 optimal weight: 30.0000 chunk 3 optimal weight: 10.0000 chunk 24 optimal weight: 0.1980 chunk 19 optimal weight: 3.9990 chunk 25 optimal weight: 8.9990 overall best weight: 4.6388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** F 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 25 HIS ** J 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 394 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 B1158 ASN ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1972 ASN ** B1973 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2931 GLN B3830 GLN B4156 HIS ** B4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 877 ASN E1084 GLN ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1972 ASN ** E1973 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2194 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E3830 GLN E3850 GLN ** E3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1084 GLN ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1972 ASN I3830 GLN ** I3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I4156 HIS I5035 GLN ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 921 ASN G1084 GLN ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1972 ASN G3830 GLN ** G3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4156 HIS G5035 GLN Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7996 moved from start: 0.5074 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.068 123720 Z= 0.344 Angle : 0.756 16.635 168736 Z= 0.380 Chirality : 0.044 0.550 19720 Planarity : 0.005 0.085 22200 Dihedral : 6.265 85.277 18292 Min Nonbonded Distance : 1.976 Molprobity Statistics. All-atom Clashscore : 14.93 Ramachandran Plot: Outliers : 0.12 % Allowed : 12.48 % Favored : 87.40 % Rotamer: Outliers : 0.00 % Allowed : 0.88 % Favored : 99.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 1.83 % Twisted General : 0.26 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.20 (0.07), residues: 13356 helix: -0.04 (0.07), residues: 5792 sheet: -2.08 (0.16), residues: 1056 loop : -2.77 (0.07), residues: 6508 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.094 0.002 TRP B4716 HIS 0.009 0.001 HIS B4973 PHE 0.024 0.002 PHE E1836 TYR 0.023 0.002 TYR G 920 ARG 0.009 0.001 ARG G 553 *********************** 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 1156 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1156 time to evaluate : 9.497 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: F 73 LYS cc_start: 0.9052 (tttm) cc_final: 0.8725 (tmtt) REVERT: F 74 LEU cc_start: 0.8402 (mm) cc_final: 0.8142 (mm) REVERT: A 36 PHE cc_start: 0.8757 (p90) cc_final: 0.8337 (p90) REVERT: A 37 ASP cc_start: 0.7312 (t0) cc_final: 0.6846 (t0) REVERT: A 52 LYS cc_start: 0.7984 (mtmt) cc_final: 0.7765 (mtmt) REVERT: A 73 LYS cc_start: 0.9062 (tttm) cc_final: 0.8629 (tmtt) REVERT: A 74 LEU cc_start: 0.8435 (mm) cc_final: 0.7836 (mm) REVERT: H 73 LYS cc_start: 0.8976 (tmtt) cc_final: 0.8526 (tmtt) REVERT: H 74 LEU cc_start: 0.8507 (mm) cc_final: 0.8022 (mm) REVERT: J 73 LYS cc_start: 0.9046 (tmtt) cc_final: 0.8644 (tmtt) REVERT: J 74 LEU cc_start: 0.8471 (mm) cc_final: 0.8043 (mm) REVERT: B 116 MET cc_start: 0.8684 (mtm) cc_final: 0.8410 (mtp) REVERT: B 177 GLU cc_start: 0.8035 (tp30) cc_final: 0.7682 (tp30) REVERT: B 196 MET cc_start: 0.8469 (mtm) cc_final: 0.7979 (mmt) REVERT: B 202 MET cc_start: 0.8718 (mmm) cc_final: 0.8161 (mmm) REVERT: B 210 GLU cc_start: 0.8096 (mm-30) cc_final: 0.7858 (mm-30) REVERT: B 260 TRP cc_start: 0.6051 (m100) cc_final: 0.5377 (m100) REVERT: B 334 MET cc_start: 0.8594 (mmm) cc_final: 0.7942 (tpt) REVERT: B 410 LEU cc_start: 0.9042 (tp) cc_final: 0.8753 (tt) REVERT: B 483 MET cc_start: 0.8418 (mmp) cc_final: 0.8037 (mmm) REVERT: B 510 GLU cc_start: 0.8751 (mp0) cc_final: 0.8117 (mp0) REVERT: B 537 CYS cc_start: 0.7945 (m) cc_final: 0.7606 (m) REVERT: B 941 MET cc_start: 0.4776 (mmm) cc_final: 0.4024 (mmm) REVERT: B 1636 MET cc_start: 0.8726 (ppp) cc_final: 0.8431 (ppp) REVERT: B 1713 ASP cc_start: 0.8678 (t70) cc_final: 0.8041 (t0) REVERT: B 2010 LEU cc_start: 0.9513 (mm) cc_final: 0.9291 (mt) REVERT: B 2116 LEU cc_start: 0.9593 (tp) cc_final: 0.9373 (tp) REVERT: B 2120 MET cc_start: 0.9018 (mtp) cc_final: 0.8799 (mtp) REVERT: B 2211 MET cc_start: 0.9105 (tmm) cc_final: 0.8688 (tmm) REVERT: B 2228 MET cc_start: 0.8754 (tmm) cc_final: 0.8438 (tmm) REVERT: B 2250 MET cc_start: 0.9270 (tpp) cc_final: 0.8979 (tpp) REVERT: B 2423 MET cc_start: 0.8063 (tmm) cc_final: 0.7800 (tmm) REVERT: B 2874 MET cc_start: 0.0690 (tpp) cc_final: 0.0306 (tpp) REVERT: B 3758 MET cc_start: 0.8569 (mmm) cc_final: 0.8082 (tmm) REVERT: B 3814 GLN cc_start: 0.8943 (tp40) cc_final: 0.8501 (tp-100) REVERT: B 3928 GLU cc_start: 0.8769 (tp30) cc_final: 0.7974 (tp30) REVERT: B 3955 MET cc_start: 0.8445 (ttm) cc_final: 0.8177 (ttp) REVERT: B 4184 MET cc_start: 0.8845 (tmm) cc_final: 0.8308 (tmm) REVERT: B 4639 MET cc_start: 0.8379 (mtm) cc_final: 0.7991 (mtt) REVERT: B 4702 ASP cc_start: 0.9008 (m-30) cc_final: 0.8573 (m-30) REVERT: B 4798 MET cc_start: 0.7526 (mtt) cc_final: 0.7256 (mtt) REVERT: B 4876 CYS cc_start: 0.8527 (m) cc_final: 0.8250 (m) REVERT: B 4973 HIS cc_start: 0.7500 (m90) cc_final: 0.6792 (m90) REVERT: E 196 MET cc_start: 0.8416 (mtm) cc_final: 0.7972 (mmt) REVERT: E 202 MET cc_start: 0.8671 (mmm) cc_final: 0.8153 (mmm) REVERT: E 260 TRP cc_start: 0.6014 (m100) cc_final: 0.5648 (m100) REVERT: E 334 MET cc_start: 0.8740 (mmm) cc_final: 0.8273 (tpp) REVERT: E 410 LEU cc_start: 0.9047 (tp) cc_final: 0.8771 (tt) REVERT: E 481 GLU cc_start: 0.7409 (mm-30) cc_final: 0.6815 (tp30) REVERT: E 483 MET cc_start: 0.8199 (mmp) cc_final: 0.7186 (mmm) REVERT: E 510 GLU cc_start: 0.8699 (mp0) cc_final: 0.8054 (mp0) REVERT: E 773 LEU cc_start: 0.9076 (mt) cc_final: 0.8539 (pt) REVERT: E 910 PHE cc_start: 0.5909 (m-80) cc_final: 0.5162 (t80) REVERT: E 941 MET cc_start: 0.5156 (mmm) cc_final: 0.4529 (mmm) REVERT: E 1636 MET cc_start: 0.8719 (ppp) cc_final: 0.8437 (ppp) REVERT: E 2211 MET cc_start: 0.8912 (tmm) cc_final: 0.8484 (tmm) REVERT: E 2228 MET cc_start: 0.8642 (tmm) cc_final: 0.8327 (tmm) REVERT: E 2423 MET cc_start: 0.8146 (tmm) cc_final: 0.7866 (tmm) REVERT: E 3723 MET cc_start: 0.9281 (mmt) cc_final: 0.9025 (mmt) REVERT: E 3758 MET cc_start: 0.8515 (mmm) cc_final: 0.8094 (tmm) REVERT: E 3796 SER cc_start: 0.9330 (m) cc_final: 0.8769 (t) REVERT: E 3814 GLN cc_start: 0.8943 (tp40) cc_final: 0.8478 (tp-100) REVERT: E 4035 VAL cc_start: 0.8944 (p) cc_final: 0.8583 (t) REVERT: E 4064 MET cc_start: 0.8394 (mtm) cc_final: 0.7892 (mpp) REVERT: E 4702 ASP cc_start: 0.9000 (m-30) cc_final: 0.8574 (m-30) REVERT: E 4769 MET cc_start: 0.6745 (ptm) cc_final: 0.5450 (tpt) REVERT: E 4876 CYS cc_start: 0.8561 (m) cc_final: 0.8199 (m) REVERT: E 4952 GLU cc_start: 0.8102 (tp30) cc_final: 0.7854 (tm-30) REVERT: E 4973 HIS cc_start: 0.7447 (m90) cc_final: 0.6778 (m90) REVERT: I 177 GLU cc_start: 0.8020 (tp30) cc_final: 0.7716 (tp30) REVERT: I 196 MET cc_start: 0.8414 (mtm) cc_final: 0.7959 (mmt) REVERT: I 202 MET cc_start: 0.8681 (mmm) cc_final: 0.8280 (mmm) REVERT: I 210 GLU cc_start: 0.7476 (mp0) cc_final: 0.7232 (mp0) REVERT: I 260 TRP cc_start: 0.6049 (m100) cc_final: 0.5713 (m100) REVERT: I 334 MET cc_start: 0.8349 (mmm) cc_final: 0.7147 (mtp) REVERT: I 343 GLU cc_start: 0.8120 (mt-10) cc_final: 0.7131 (mm-30) REVERT: I 481 GLU cc_start: 0.7450 (mm-30) cc_final: 0.7058 (mm-30) REVERT: I 483 MET cc_start: 0.8274 (mmp) cc_final: 0.7924 (mmm) REVERT: I 510 GLU cc_start: 0.8777 (mp0) cc_final: 0.8174 (mp0) REVERT: I 537 CYS cc_start: 0.7830 (m) cc_final: 0.7542 (m) REVERT: I 773 LEU cc_start: 0.9102 (mt) cc_final: 0.8554 (pt) REVERT: I 941 MET cc_start: 0.5034 (mmm) cc_final: 0.4720 (mmm) REVERT: I 1636 MET cc_start: 0.8704 (ppp) cc_final: 0.8455 (ppp) REVERT: I 1733 GLU cc_start: 0.8120 (mm-30) cc_final: 0.7744 (mm-30) REVERT: I 1865 MET cc_start: 0.9340 (mmt) cc_final: 0.8981 (mmm) REVERT: I 2211 MET cc_start: 0.8998 (tmm) cc_final: 0.8556 (tmm) REVERT: I 2228 MET cc_start: 0.8690 (tmm) cc_final: 0.8395 (tmm) REVERT: I 2423 MET cc_start: 0.8087 (tmm) cc_final: 0.7793 (tmm) REVERT: I 3652 MET cc_start: 0.9167 (ttm) cc_final: 0.8933 (mtp) REVERT: I 3665 GLU cc_start: 0.8402 (mm-30) cc_final: 0.7666 (tm-30) REVERT: I 3758 MET cc_start: 0.8411 (mmm) cc_final: 0.8036 (tmm) REVERT: I 3778 MET cc_start: 0.8809 (tmm) cc_final: 0.8463 (tmm) REVERT: I 3796 SER cc_start: 0.9142 (m) cc_final: 0.8838 (t) REVERT: I 3928 GLU cc_start: 0.8713 (tp30) cc_final: 0.7974 (tp30) REVERT: I 4035 VAL cc_start: 0.8944 (p) cc_final: 0.8564 (t) REVERT: I 4161 ARG cc_start: 0.8905 (mmm-85) cc_final: 0.8627 (mmt-90) REVERT: I 4184 MET cc_start: 0.8834 (tmm) cc_final: 0.8286 (tmm) REVERT: I 4193 ILE cc_start: 0.9644 (mt) cc_final: 0.9327 (mm) REVERT: I 4573 ILE cc_start: 0.9630 (tt) cc_final: 0.9386 (tt) REVERT: I 4702 ASP cc_start: 0.9098 (m-30) cc_final: 0.8609 (m-30) REVERT: I 4769 MET cc_start: 0.6811 (ptm) cc_final: 0.5551 (tpt) REVERT: I 4798 MET cc_start: 0.7721 (mtt) cc_final: 0.7376 (mtt) REVERT: I 4876 CYS cc_start: 0.8583 (m) cc_final: 0.8233 (m) REVERT: G 196 MET cc_start: 0.8472 (mtm) cc_final: 0.7988 (mmt) REVERT: G 202 MET cc_start: 0.8668 (mmm) cc_final: 0.8294 (mmm) REVERT: G 260 TRP cc_start: 0.6057 (m100) cc_final: 0.5712 (m100) REVERT: G 334 MET cc_start: 0.8583 (mmm) cc_final: 0.7916 (tpt) REVERT: G 481 GLU cc_start: 0.7495 (mm-30) cc_final: 0.7098 (mm-30) REVERT: G 483 MET cc_start: 0.8387 (mmp) cc_final: 0.7949 (mmm) REVERT: G 510 GLU cc_start: 0.8794 (mp0) cc_final: 0.8172 (mp0) REVERT: G 537 CYS cc_start: 0.7857 (m) cc_final: 0.7527 (m) REVERT: G 773 LEU cc_start: 0.9115 (mt) cc_final: 0.8600 (pt) REVERT: G 941 MET cc_start: 0.4930 (mmt) cc_final: 0.4655 (mmm) REVERT: G 1636 MET cc_start: 0.8710 (ppp) cc_final: 0.8438 (ppp) REVERT: G 1733 GLU cc_start: 0.8182 (mm-30) cc_final: 0.7815 (mm-30) REVERT: G 1865 MET cc_start: 0.9342 (mmt) cc_final: 0.8991 (mmm) REVERT: G 2211 MET cc_start: 0.9030 (tmm) cc_final: 0.8569 (tmm) REVERT: G 2228 MET cc_start: 0.8768 (tmm) cc_final: 0.8442 (tmm) REVERT: G 2423 MET cc_start: 0.8072 (tmm) cc_final: 0.7794 (tmm) REVERT: G 2874 MET cc_start: 0.0018 (tpt) cc_final: -0.0262 (tpp) REVERT: G 3652 MET cc_start: 0.9158 (ttm) cc_final: 0.8911 (mtp) REVERT: G 3665 GLU cc_start: 0.8452 (mm-30) cc_final: 0.7690 (tm-30) REVERT: G 3758 MET cc_start: 0.8627 (mmm) cc_final: 0.8121 (tmm) REVERT: G 3796 SER cc_start: 0.9291 (m) cc_final: 0.8762 (t) REVERT: G 3814 GLN cc_start: 0.8923 (tp40) cc_final: 0.8502 (tp-100) REVERT: G 4035 VAL cc_start: 0.8946 (p) cc_final: 0.8576 (t) REVERT: G 4064 MET cc_start: 0.8438 (mtm) cc_final: 0.7951 (mpp) REVERT: G 4702 ASP cc_start: 0.9066 (m-30) cc_final: 0.8580 (m-30) REVERT: G 4769 MET cc_start: 0.6802 (ptm) cc_final: 0.5492 (tpt) REVERT: G 4798 MET cc_start: 0.8737 (mmm) cc_final: 0.8414 (mmm) REVERT: G 4864 ASN cc_start: 0.7101 (m110) cc_final: 0.6816 (m-40) REVERT: G 4876 CYS cc_start: 0.8617 (m) cc_final: 0.8208 (m) outliers start: 0 outliers final: 0 residues processed: 1156 average time/residue: 0.9409 time to fit residues: 1971.7349 Evaluate side-chains 905 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 905 time to evaluate : 9.193 ------------------------------------------------------------------------------- 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: 9.9990 chunk 9 optimal weight: 4.9990 chunk 29 optimal weight: 2.9990 chunk 4 optimal weight: 6.9990 chunk 8 optimal weight: 8.9990 chunk 31 optimal weight: 30.0000 chunk 13 optimal weight: 10.0000 chunk 32 optimal weight: 7.9990 chunk 5 optimal weight: 8.9990 chunk 27 optimal weight: 7.9990 chunk 1 optimal weight: 30.0000 overall best weight: 6.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** F 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 25 HIS ** J 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 921 ASN ** B1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1972 ASN ** B1973 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2763 HIS B3830 GLN B4156 HIS ** B4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1663 HIS ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1972 ASN ** E1973 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3850 GLN ** E3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E4156 HIS ** E4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 84 ASN ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 181 HIS ** I 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1084 GLN ** I1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1663 HIS I1693 GLN ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1972 ASN ** I1973 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I3830 GLN I3850 GLN ** I3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I4156 HIS ** I4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I5035 GLN ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 181 HIS ** G 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 394 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** ** G1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1693 GLN G1702 HIS ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1972 ASN ** G1973 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G3850 GLN ** G3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4156 HIS ** G4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4864 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4933 GLN Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8033 moved from start: 0.5354 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.085 123720 Z= 0.451 Angle : 0.854 17.428 168736 Z= 0.428 Chirality : 0.048 0.562 19720 Planarity : 0.005 0.089 22200 Dihedral : 6.486 68.629 18292 Min Nonbonded Distance : 2.010 Molprobity Statistics. All-atom Clashscore : 17.18 Ramachandran Plot: Outliers : 0.12 % Allowed : 14.04 % Favored : 85.84 % Rotamer: Outliers : 0.00 % Allowed : 0.42 % Favored : 99.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 1.83 % Twisted General : 0.36 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.40 (0.07), residues: 13356 helix: -0.25 (0.07), residues: 5832 sheet: -2.20 (0.16), residues: 936 loop : -2.85 (0.07), residues: 6588 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.077 0.002 TRP B4716 HIS 0.014 0.002 HIS E3667 PHE 0.030 0.003 PHE E1836 TYR 0.036 0.002 TYR B1711 ARG 0.014 0.001 ARG G3849 ********************** 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 1090 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1090 time to evaluate : 9.380 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: F 73 LYS cc_start: 0.9066 (tttm) cc_final: 0.8731 (tmtt) REVERT: F 74 LEU cc_start: 0.8459 (mm) cc_final: 0.8182 (mm) REVERT: A 36 PHE cc_start: 0.8672 (p90) cc_final: 0.8311 (p90) REVERT: A 37 ASP cc_start: 0.7595 (t0) cc_final: 0.7272 (t0) REVERT: A 52 LYS cc_start: 0.8004 (mtmt) cc_final: 0.7417 (ptpt) REVERT: A 73 LYS cc_start: 0.8979 (tttm) cc_final: 0.8521 (tmtt) REVERT: A 74 LEU cc_start: 0.8565 (mm) cc_final: 0.8039 (mm) REVERT: H 73 LYS cc_start: 0.8959 (tmtt) cc_final: 0.8458 (tmtt) REVERT: H 74 LEU cc_start: 0.8530 (mm) cc_final: 0.7983 (mm) REVERT: J 73 LYS cc_start: 0.9024 (tmtt) cc_final: 0.8603 (tmtt) REVERT: J 74 LEU cc_start: 0.8527 (mm) cc_final: 0.8040 (mm) REVERT: B 116 MET cc_start: 0.8639 (mtm) cc_final: 0.8406 (mtp) REVERT: B 177 GLU cc_start: 0.8078 (tp30) cc_final: 0.7709 (tp30) REVERT: B 196 MET cc_start: 0.8516 (mtm) cc_final: 0.8011 (mmt) REVERT: B 202 MET cc_start: 0.8745 (mmm) cc_final: 0.8173 (mmm) REVERT: B 260 TRP cc_start: 0.6008 (m100) cc_final: 0.5340 (m100) REVERT: B 334 MET cc_start: 0.8599 (mmm) cc_final: 0.7946 (tpt) REVERT: B 481 GLU cc_start: 0.7445 (mm-30) cc_final: 0.7039 (mm-30) REVERT: B 483 MET cc_start: 0.8501 (mmp) cc_final: 0.8044 (mmm) REVERT: B 510 GLU cc_start: 0.8815 (mp0) cc_final: 0.8190 (mp0) REVERT: B 537 CYS cc_start: 0.8033 (m) cc_final: 0.7740 (m) REVERT: B 941 MET cc_start: 0.4863 (mmm) cc_final: 0.4103 (mmm) REVERT: B 1636 MET cc_start: 0.8780 (ppp) cc_final: 0.8472 (ppp) REVERT: B 1851 MET cc_start: 0.8612 (mmp) cc_final: 0.8321 (mmp) REVERT: B 2116 LEU cc_start: 0.9627 (tp) cc_final: 0.9381 (tp) REVERT: B 2211 MET cc_start: 0.9084 (tmm) cc_final: 0.8715 (tmm) REVERT: B 2228 MET cc_start: 0.8732 (tmm) cc_final: 0.8302 (tmm) REVERT: B 2250 MET cc_start: 0.9291 (tpp) cc_final: 0.9020 (tpp) REVERT: B 2423 MET cc_start: 0.8097 (tmm) cc_final: 0.7781 (tmm) REVERT: B 2874 MET cc_start: 0.0527 (tpp) cc_final: 0.0135 (tpp) REVERT: B 3652 MET cc_start: 0.9207 (ttt) cc_final: 0.8919 (ttm) REVERT: B 3665 GLU cc_start: 0.8392 (tp30) cc_final: 0.7440 (tm-30) REVERT: B 3673 MET cc_start: 0.9154 (tpp) cc_final: 0.8650 (tpp) REVERT: B 3758 MET cc_start: 0.8643 (mmm) cc_final: 0.8034 (tmm) REVERT: B 3814 GLN cc_start: 0.9035 (tp40) cc_final: 0.8636 (tp-100) REVERT: B 3928 GLU cc_start: 0.8834 (tp30) cc_final: 0.8124 (tp30) REVERT: B 3955 MET cc_start: 0.8481 (ttm) cc_final: 0.8206 (mtp) REVERT: B 4101 LYS cc_start: 0.8493 (mmtp) cc_final: 0.8238 (mmtm) REVERT: B 4184 MET cc_start: 0.8914 (tmm) cc_final: 0.8225 (tmm) REVERT: B 4639 MET cc_start: 0.8465 (mtm) cc_final: 0.8215 (mtp) REVERT: B 4702 ASP cc_start: 0.9041 (m-30) cc_final: 0.8703 (m-30) REVERT: B 4876 CYS cc_start: 0.8457 (m) cc_final: 0.8195 (m) REVERT: B 4973 HIS cc_start: 0.7598 (m90) cc_final: 0.6999 (m90) REVERT: E 116 MET cc_start: 0.8625 (mtm) cc_final: 0.8406 (mtp) REVERT: E 196 MET cc_start: 0.8466 (mtm) cc_final: 0.7997 (mmt) REVERT: E 202 MET cc_start: 0.8621 (mmm) cc_final: 0.8235 (mmm) REVERT: E 334 MET cc_start: 0.8772 (mmm) cc_final: 0.8315 (tpp) REVERT: E 481 GLU cc_start: 0.7310 (mm-30) cc_final: 0.6862 (tp30) REVERT: E 483 MET cc_start: 0.8351 (mmp) cc_final: 0.7240 (mmm) REVERT: E 510 GLU cc_start: 0.8766 (mp0) cc_final: 0.8109 (mp0) REVERT: E 537 CYS cc_start: 0.7783 (m) cc_final: 0.7476 (m) REVERT: E 910 PHE cc_start: 0.5749 (m-80) cc_final: 0.4944 (t80) REVERT: E 941 MET cc_start: 0.5218 (mmm) cc_final: 0.4967 (mmm) REVERT: E 1636 MET cc_start: 0.8757 (ppp) cc_final: 0.8468 (ppp) REVERT: E 1851 MET cc_start: 0.8685 (mmm) cc_final: 0.8343 (mmm) REVERT: E 2211 MET cc_start: 0.8944 (tmm) cc_final: 0.8498 (tmm) REVERT: E 2228 MET cc_start: 0.8665 (tmm) cc_final: 0.8393 (tmm) REVERT: E 2250 MET cc_start: 0.9158 (tpp) cc_final: 0.8853 (tpp) REVERT: E 2423 MET cc_start: 0.8178 (tmm) cc_final: 0.7849 (tmm) REVERT: E 3723 MET cc_start: 0.9424 (mmt) cc_final: 0.8701 (mmt) REVERT: E 3758 MET cc_start: 0.8416 (mmm) cc_final: 0.8086 (tmm) REVERT: E 3796 SER cc_start: 0.9329 (m) cc_final: 0.8214 (t) REVERT: E 3814 GLN cc_start: 0.9013 (tp40) cc_final: 0.8633 (tp-100) REVERT: E 4035 VAL cc_start: 0.8953 (p) cc_final: 0.8576 (t) REVERT: E 4064 MET cc_start: 0.8399 (mtm) cc_final: 0.7936 (mpp) REVERT: E 4702 ASP cc_start: 0.9080 (m-30) cc_final: 0.8739 (m-30) REVERT: E 4876 CYS cc_start: 0.8588 (m) cc_final: 0.8259 (m) REVERT: E 4952 GLU cc_start: 0.8141 (tp30) cc_final: 0.7905 (tm-30) REVERT: E 4973 HIS cc_start: 0.7592 (m90) cc_final: 0.6841 (m90) REVERT: I 177 GLU cc_start: 0.8123 (tp30) cc_final: 0.7691 (tp30) REVERT: I 196 MET cc_start: 0.8426 (mtm) cc_final: 0.7952 (mmt) REVERT: I 202 MET cc_start: 0.8681 (mmm) cc_final: 0.8296 (mmm) REVERT: I 334 MET cc_start: 0.8234 (mmm) cc_final: 0.7219 (mtp) REVERT: I 481 GLU cc_start: 0.7476 (mm-30) cc_final: 0.7146 (mm-30) REVERT: I 483 MET cc_start: 0.8462 (mmp) cc_final: 0.8032 (mmm) REVERT: I 510 GLU cc_start: 0.8848 (mp0) cc_final: 0.8234 (mp0) REVERT: I 537 CYS cc_start: 0.7965 (m) cc_final: 0.7658 (m) REVERT: I 773 LEU cc_start: 0.9123 (mt) cc_final: 0.8575 (pt) REVERT: I 941 MET cc_start: 0.5101 (mmm) cc_final: 0.4782 (mmm) REVERT: I 1636 MET cc_start: 0.8782 (ppp) cc_final: 0.8482 (ppp) REVERT: I 2211 MET cc_start: 0.9015 (tmm) cc_final: 0.8627 (tmm) REVERT: I 2228 MET cc_start: 0.8725 (tmm) cc_final: 0.8418 (tmm) REVERT: I 2423 MET cc_start: 0.8119 (tmm) cc_final: 0.7783 (tmm) REVERT: I 3665 GLU cc_start: 0.8469 (mm-30) cc_final: 0.7733 (tm-30) REVERT: I 3758 MET cc_start: 0.8311 (mmm) cc_final: 0.7990 (tmm) REVERT: I 3778 MET cc_start: 0.8837 (tmm) cc_final: 0.8588 (tmm) REVERT: I 3796 SER cc_start: 0.9132 (m) cc_final: 0.8829 (t) REVERT: I 3928 GLU cc_start: 0.8755 (tp30) cc_final: 0.8106 (tp30) REVERT: I 3999 MET cc_start: 0.8571 (mmm) cc_final: 0.8358 (mmm) REVERT: I 4035 VAL cc_start: 0.8980 (p) cc_final: 0.8603 (t) REVERT: I 4184 MET cc_start: 0.8836 (tmm) cc_final: 0.8376 (tmm) REVERT: I 4702 ASP cc_start: 0.9174 (m-30) cc_final: 0.8859 (m-30) REVERT: I 4798 MET cc_start: 0.7756 (mtt) cc_final: 0.7481 (mtt) REVERT: I 4816 ILE cc_start: 0.8467 (mm) cc_final: 0.8257 (mm) REVERT: I 4876 CYS cc_start: 0.8533 (m) cc_final: 0.8238 (m) REVERT: I 4973 HIS cc_start: 0.7911 (m90) cc_final: 0.6977 (m90) REVERT: G 196 MET cc_start: 0.8495 (mtm) cc_final: 0.8001 (mmt) REVERT: G 202 MET cc_start: 0.8705 (mmm) cc_final: 0.8306 (mmm) REVERT: G 334 MET cc_start: 0.8604 (mmm) cc_final: 0.7944 (tpt) REVERT: G 481 GLU cc_start: 0.7561 (mm-30) cc_final: 0.7226 (mm-30) REVERT: G 483 MET cc_start: 0.8546 (mmp) cc_final: 0.8083 (mmm) REVERT: G 510 GLU cc_start: 0.8844 (mp0) cc_final: 0.8234 (mp0) REVERT: G 537 CYS cc_start: 0.7986 (m) cc_final: 0.7675 (m) REVERT: G 773 LEU cc_start: 0.9151 (mt) cc_final: 0.8597 (pt) REVERT: G 941 MET cc_start: 0.4991 (mmt) cc_final: 0.4696 (mmm) REVERT: G 1152 MET cc_start: 0.9018 (ttp) cc_final: 0.8746 (ttp) REVERT: G 1636 MET cc_start: 0.8792 (ppp) cc_final: 0.8485 (ppp) REVERT: G 1733 GLU cc_start: 0.8116 (mm-30) cc_final: 0.7382 (mp0) REVERT: G 2120 MET cc_start: 0.8913 (mtp) cc_final: 0.8658 (mtp) REVERT: G 2211 MET cc_start: 0.9061 (tmm) cc_final: 0.8587 (tmm) REVERT: G 2228 MET cc_start: 0.8723 (tmm) cc_final: 0.8308 (tmm) REVERT: G 2423 MET cc_start: 0.8108 (tmm) cc_final: 0.7777 (tmm) REVERT: G 2874 MET cc_start: 0.0202 (tpt) cc_final: -0.0246 (tpp) REVERT: G 3665 GLU cc_start: 0.8519 (mm-30) cc_final: 0.7760 (tm-30) REVERT: G 3723 MET cc_start: 0.9292 (mmt) cc_final: 0.9065 (mmt) REVERT: G 3758 MET cc_start: 0.8495 (mmm) cc_final: 0.8105 (tmm) REVERT: G 3796 SER cc_start: 0.9226 (m) cc_final: 0.8679 (t) REVERT: G 3814 GLN cc_start: 0.9065 (tp40) cc_final: 0.8665 (tp-100) REVERT: G 3955 MET cc_start: 0.8038 (ttm) cc_final: 0.7790 (ttm) REVERT: G 4035 VAL cc_start: 0.9071 (p) cc_final: 0.8678 (t) REVERT: G 4064 MET cc_start: 0.8423 (mtm) cc_final: 0.7949 (mpp) REVERT: G 4702 ASP cc_start: 0.9109 (m-30) cc_final: 0.8770 (m-30) REVERT: G 4798 MET cc_start: 0.8836 (mmm) cc_final: 0.8504 (mmm) REVERT: G 4864 ASN cc_start: 0.7111 (m110) cc_final: 0.6763 (m-40) REVERT: G 4876 CYS cc_start: 0.8498 (m) cc_final: 0.8136 (m) REVERT: G 4973 HIS cc_start: 0.7931 (m90) cc_final: 0.6979 (m90) outliers start: 0 outliers final: 0 residues processed: 1090 average time/residue: 0.9139 time to fit residues: 1804.8235 Evaluate side-chains 882 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 882 time to evaluate : 10.018 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 22 optimal weight: 6.9990 chunk 36 optimal weight: 1.9990 chunk 21 optimal weight: 30.0000 chunk 27 optimal weight: 0.9980 chunk 1 optimal weight: 30.0000 chunk 25 optimal weight: 0.0970 chunk 24 optimal weight: 0.9980 chunk 23 optimal weight: 5.9990 chunk 15 optimal weight: 0.6980 chunk 14 optimal weight: 9.9990 chunk 39 optimal weight: 1.9990 overall best weight: 0.9580 ------------------------------------------------------------------------------- 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 273 HIS ** B 394 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 597 HIS ** B1127 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1254 HIS ** B1663 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1972 ASN ** B2291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3830 GLN B4156 HIS B4691 GLN B4987 ASN ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 597 HIS E 877 ASN ** E1127 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1158 ASN E1254 HIS E1693 GLN E1702 HIS ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1972 ASN E2011 HIS E2931 GLN E3830 GLN E3950 ASN E4156 HIS ** E4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E4803 HIS E4987 ASN ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 394 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** I1084 GLN ** I1127 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1158 ASN I1663 HIS I1702 HIS ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1972 ASN I2011 HIS I2931 GLN I3830 GLN I3850 GLN ** I3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I4156 HIS ** I4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4803 HIS I4987 ASN I5035 GLN ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 394 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** ** G1127 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1158 ASN ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1972 ASN G2011 HIS G2931 GLN G3830 GLN G3850 GLN ** G3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4156 HIS ** G4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G4803 HIS G4987 ASN G5035 GLN Total number of N/Q/H flips: 45 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3762 r_free = 0.3762 target = 0.102043 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3370 r_free = 0.3370 target = 0.081383 restraints weight = 489832.763| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3322 r_free = 0.3322 target = 0.079717 restraints weight = 344029.814| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3332 r_free = 0.3332 target = 0.080292 restraints weight = 287248.337| |-----------------------------------------------------------------------------| r_work (final): 0.3323 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7887 moved from start: 0.5301 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 123720 Z= 0.161 Angle : 0.666 15.964 168736 Z= 0.332 Chirality : 0.041 0.515 19720 Planarity : 0.005 0.081 22200 Dihedral : 5.663 52.757 18292 Min Nonbonded Distance : 2.116 Molprobity Statistics. All-atom Clashscore : 11.49 Ramachandran Plot: Outliers : 0.12 % Allowed : 9.49 % Favored : 90.39 % Rotamer: Outliers : 0.00 % Allowed : 0.28 % Favored : 99.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 1.83 % Twisted General : 0.16 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.68 (0.07), residues: 13356 helix: 0.43 (0.07), residues: 5788 sheet: -1.75 (0.16), residues: 1028 loop : -2.55 (0.08), residues: 6540 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.068 0.002 TRP G4716 HIS 0.008 0.001 HIS I4886 PHE 0.034 0.002 PHE I4571 TYR 0.033 0.002 TYR I1711 ARG 0.007 0.001 ARG B1607 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 32950.29 seconds wall clock time: 571 minutes 14.09 seconds (34274.09 seconds total)