Starting phenix.real_space_refine on Thu Mar 14 10:56:03 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5tap_8381/03_2024/5tap_8381_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5tap_8381/03_2024/5tap_8381.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.4 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5tap_8381/03_2024/5tap_8381.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5tap_8381/03_2024/5tap_8381.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5tap_8381/03_2024/5tap_8381_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5tap_8381/03_2024/5tap_8381_updated.pdb" } resolution = 4.4 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.005 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: 6 Type Number sf(0) Gaussians Zn 4 6.06 5 P 12 5.49 5 S 644 5.16 5 C 76880 2.51 5 N 21524 2.21 5 O 22388 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "B ARG 76": "NH1" <-> "NH2" Residue "B ARG 178": "NH1" <-> "NH2" Residue "B ARG 266": "NH1" <-> "NH2" Residue "B ARG 426": "NH1" <-> "NH2" Residue "B ARG 553": "NH1" <-> "NH2" Residue "B TYR 1122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 1271": "NH1" <-> "NH2" Residue "B ARG 1594": "NH1" <-> "NH2" Residue "B ARG 1607": "NH1" <-> "NH2" Residue "B ARG 1656": "NH1" <-> "NH2" Residue "B ARG 1725": "NH1" <-> "NH2" Residue "B ARG 1743": "NH1" <-> "NH2" Residue "B ARG 1797": "NH1" <-> "NH2" Residue "B ARG 1827": "NH1" <-> "NH2" Residue "B ARG 1996": "NH1" <-> "NH2" Residue "B ARG 2140": "NH1" <-> "NH2" Residue "B ARG 2355": "NH1" <-> "NH2" Residue "B ARG 2452": "NH1" <-> "NH2" Residue "B TYR 3642": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 3648": "NH1" <-> "NH2" Residue "B ARG 3886": "NH1" <-> "NH2" Residue "B ARG 3904": "NH1" <-> "NH2" Residue "B ARG 3949": "NH1" <-> "NH2" Residue "B ARG 3984": "NH1" <-> "NH2" Residue "B ARG 4042": "NH1" <-> "NH2" Residue "B ARG 4137": "NH1" <-> "NH2" Residue "B ARG 4159": "NH1" <-> "NH2" Residue "B ARG 4175": "NH1" <-> "NH2" Residue "B ARG 4192": "NH1" <-> "NH2" Residue "B ARG 4548": "NH1" <-> "NH2" Residue "B ARG 4557": "NH1" <-> "NH2" Residue "B ARG 4563": "NH1" <-> "NH2" Residue "B TYR 4638": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 4673": "NH1" <-> "NH2" Residue "B ARG 4703": "NH1" <-> "NH2" Residue "B ARG 4722": "NH1" <-> "NH2" Residue "B ARG 4734": "NH1" <-> "NH2" Residue "B ARG 4736": "NH1" <-> "NH2" Residue "B ARG 4824": "NH1" <-> "NH2" Residue "B ARG 4860": "NH1" <-> "NH2" Residue "B ARG 4892": "NH1" <-> "NH2" Residue "B ARG 4913": "NH1" <-> "NH2" Residue "B ARG 5017": "NH1" <-> "NH2" Residue "B ARG 5029": "NH1" <-> "NH2" Residue "E ARG 76": "NH1" <-> "NH2" Residue "E ARG 178": "NH1" <-> "NH2" Residue "E ARG 266": "NH1" <-> "NH2" Residue "E ARG 426": "NH1" <-> "NH2" Residue "E ARG 553": "NH1" <-> "NH2" Residue "E TYR 1122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 1271": "NH1" <-> "NH2" Residue "E ARG 1594": "NH1" <-> "NH2" Residue "E ARG 1607": "NH1" <-> "NH2" Residue "E ARG 1656": "NH1" <-> "NH2" Residue "E ARG 1725": "NH1" <-> "NH2" Residue "E ARG 1743": "NH1" <-> "NH2" Residue "E ARG 1797": "NH1" <-> "NH2" Residue "E ARG 1827": "NH1" <-> "NH2" Residue "E ARG 1996": "NH1" <-> "NH2" Residue "E ARG 2140": "NH1" <-> "NH2" Residue "E ARG 2355": "NH1" <-> "NH2" Residue "E ARG 2452": "NH1" <-> "NH2" Residue "E TYR 3642": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 3648": "NH1" <-> "NH2" Residue "E ARG 3886": "NH1" <-> "NH2" Residue "E ARG 3904": "NH1" <-> "NH2" Residue "E ARG 3949": "NH1" <-> "NH2" Residue "E ARG 3984": "NH1" <-> "NH2" Residue "E ARG 4042": "NH1" <-> "NH2" Residue "E ARG 4137": "NH1" <-> "NH2" Residue "E ARG 4159": "NH1" <-> "NH2" Residue "E ARG 4175": "NH1" <-> "NH2" Residue "E ARG 4192": "NH1" <-> "NH2" Residue "E ARG 4548": "NH1" <-> "NH2" Residue "E ARG 4557": "NH1" <-> "NH2" Residue "E ARG 4563": "NH1" <-> "NH2" Residue "E TYR 4638": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 4673": "NH1" <-> "NH2" Residue "E ARG 4703": "NH1" <-> "NH2" Residue "E ARG 4722": "NH1" <-> "NH2" Residue "E ARG 4734": "NH1" <-> "NH2" Residue "E ARG 4736": "NH1" <-> "NH2" Residue "E ARG 4824": "NH1" <-> "NH2" Residue "E ARG 4860": "NH1" <-> "NH2" Residue "E ARG 4892": "NH1" <-> "NH2" Residue "E ARG 4913": "NH1" <-> "NH2" Residue "E ARG 5017": "NH1" <-> "NH2" Residue "E ARG 5029": "NH1" <-> "NH2" Residue "I ARG 76": "NH1" <-> "NH2" Residue "I ARG 178": "NH1" <-> "NH2" Residue "I ARG 266": "NH1" <-> "NH2" Residue "I ARG 426": "NH1" <-> "NH2" Residue "I ARG 553": "NH1" <-> "NH2" Residue "I TYR 1122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 1271": "NH1" <-> "NH2" Residue "I ARG 1594": "NH1" <-> "NH2" Residue "I ARG 1607": "NH1" <-> "NH2" Residue "I ARG 1656": "NH1" <-> "NH2" Residue "I ARG 1725": "NH1" <-> "NH2" Residue "I ARG 1743": "NH1" <-> "NH2" Residue "I ARG 1797": "NH1" <-> "NH2" Residue "I ARG 1827": "NH1" <-> "NH2" Residue "I ARG 1996": "NH1" <-> "NH2" Residue "I ARG 2140": "NH1" <-> "NH2" Residue "I ARG 2355": "NH1" <-> "NH2" Residue "I ARG 2452": "NH1" <-> "NH2" Residue "I TYR 3642": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 3648": "NH1" <-> "NH2" Residue "I ARG 3886": "NH1" <-> "NH2" Residue "I ARG 3904": "NH1" <-> "NH2" Residue "I ARG 3949": "NH1" <-> "NH2" Residue "I ARG 3984": "NH1" <-> "NH2" Residue "I ARG 4042": "NH1" <-> "NH2" Residue "I ARG 4137": "NH1" <-> "NH2" Residue "I ARG 4159": "NH1" <-> "NH2" Residue "I ARG 4175": "NH1" <-> "NH2" Residue "I ARG 4192": "NH1" <-> "NH2" Residue "I ARG 4548": "NH1" <-> "NH2" Residue "I ARG 4557": "NH1" <-> "NH2" Residue "I ARG 4563": "NH1" <-> "NH2" Residue "I TYR 4638": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 4673": "NH1" <-> "NH2" Residue "I ARG 4703": "NH1" <-> "NH2" Residue "I ARG 4722": "NH1" <-> "NH2" Residue "I ARG 4734": "NH1" <-> "NH2" Residue "I ARG 4736": "NH1" <-> "NH2" Residue "I ARG 4824": "NH1" <-> "NH2" Residue "I ARG 4860": "NH1" <-> "NH2" Residue "I ARG 4892": "NH1" <-> "NH2" Residue "I ARG 4913": "NH1" <-> "NH2" Residue "I ARG 5017": "NH1" <-> "NH2" Residue "I ARG 5029": "NH1" <-> "NH2" Residue "G ARG 76": "NH1" <-> "NH2" Residue "G ARG 178": "NH1" <-> "NH2" Residue "G ARG 266": "NH1" <-> "NH2" Residue "G ARG 426": "NH1" <-> "NH2" Residue "G ARG 553": "NH1" <-> "NH2" Residue "G TYR 1122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 1271": "NH1" <-> "NH2" Residue "G ARG 1594": "NH1" <-> "NH2" Residue "G ARG 1607": "NH1" <-> "NH2" Residue "G ARG 1656": "NH1" <-> "NH2" Residue "G ARG 1725": "NH1" <-> "NH2" Residue "G ARG 1743": "NH1" <-> "NH2" Residue "G ARG 1797": "NH1" <-> "NH2" Residue "G ARG 1827": "NH1" <-> "NH2" Residue "G ARG 1996": "NH1" <-> "NH2" Residue "G ARG 2140": "NH1" <-> "NH2" Residue "G ARG 2355": "NH1" <-> "NH2" Residue "G ARG 2452": "NH1" <-> "NH2" Residue "G TYR 3642": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 3648": "NH1" <-> "NH2" Residue "G ARG 3886": "NH1" <-> "NH2" Residue "G ARG 3904": "NH1" <-> "NH2" Residue "G ARG 3949": "NH1" <-> "NH2" Residue "G ARG 3984": "NH1" <-> "NH2" Residue "G ARG 4042": "NH1" <-> "NH2" Residue "G ARG 4137": "NH1" <-> "NH2" Residue "G ARG 4159": "NH1" <-> "NH2" Residue "G ARG 4175": "NH1" <-> "NH2" Residue "G ARG 4192": "NH1" <-> "NH2" Residue "G ARG 4548": "NH1" <-> "NH2" Residue "G ARG 4557": "NH1" <-> "NH2" Residue "G ARG 4563": "NH1" <-> "NH2" Residue "G TYR 4638": "CD1" <-> "CD2" "CE1" <-> "CE2" 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: 121452 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: 46 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 46 Unusual residues: {' ZN': 1, 'ATP': 1, 'CFF': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "E" Number of atoms: 46 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 46 Unusual residues: {' ZN': 1, 'ATP': 1, 'CFF': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "I" Number of atoms: 46 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 46 Unusual residues: {' ZN': 1, 'ATP': 1, 'CFF': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "G" Number of atoms: 46 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 46 Unusual residues: {' ZN': 1, 'ATP': 1, 'CFF': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 32100 SG CYS B4958 179.185 205.181 90.760 1.00117.18 S ATOM 32125 SG CYS B4961 181.250 204.514 93.627 1.00112.86 S ATOM 61599 SG CYS E4958 205.153 207.329 90.815 1.00117.18 S ATOM 61624 SG CYS E4961 204.488 205.265 93.684 1.00112.86 S ATOM 91098 SG CYS I4958 181.362 179.223 90.813 1.00117.18 S ATOM 91123 SG CYS I4961 182.028 181.288 93.681 1.00112.86 S ATOM A0FW5 SG CYS G4958 207.314 181.379 90.821 1.00117.18 S ATOM A0FWU SG CYS G4961 205.250 182.045 93.690 1.00112.86 S Time building chain proxies: 45.76, per 1000 atoms: 0.38 Number of scatterers: 121452 At special positions: 0 Unit cell: (387.795, 387.795, 213.35, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) Zn 4 29.99 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: 33.25 Conformation dependent library (CDL) restraints added in 14.6 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN B5103 " pdb="ZN ZN B5103 " - pdb=" NE2 HIS B4978 " pdb="ZN ZN B5103 " - pdb=" NE2 HIS B4983 " pdb="ZN ZN B5103 " - pdb=" SG CYS B4958 " pdb="ZN ZN B5103 " - pdb=" SG CYS B4961 " pdb=" ZN E5103 " pdb="ZN ZN E5103 " - pdb=" NE2 HIS E4978 " pdb="ZN ZN E5103 " - pdb=" NE2 HIS E4983 " pdb="ZN ZN E5103 " - pdb=" SG CYS E4958 " pdb="ZN ZN E5103 " - pdb=" SG CYS E4961 " pdb=" ZN G5103 " pdb="ZN ZN G5103 " - pdb=" NE2 HIS G4978 " pdb="ZN ZN G5103 " - pdb=" NE2 HIS G4983 " pdb="ZN ZN G5103 " - pdb=" SG CYS G4958 " pdb="ZN ZN G5103 " - pdb=" SG CYS G4961 " 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 I4958 " pdb="ZN ZN I5103 " - pdb=" SG CYS I4961 " 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: 504 helices and 92 sheets defined 55.1% alpha, 8.7% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 31.20 Creating SS restraints... Processing helix chain 'F' and resid 38 through 43 removed outlier: 4.220A pdb=" N ARG F 42 " --> pdb=" O SER F 38 " (cutoff:3.500A) Processing helix chain 'F' and resid 56 through 67 removed outlier: 3.646A pdb=" N GLY F 62 " --> pdb=" O GLY F 58 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ALA F 64 " --> pdb=" O GLU F 60 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N MET F 66 " --> pdb=" O GLY F 62 " (cutoff:3.500A) removed outlier: 5.465A pdb=" N SER F 67 " --> pdb=" O ALA F 63 " (cutoff:3.500A) Processing helix chain 'F' and resid 77 through 82 removed outlier: 4.077A pdb=" N ALA F 81 " --> pdb=" O THR F 77 " (cutoff:3.500A) Processing helix chain 'A' and resid 38 through 43 removed outlier: 4.220A pdb=" N ARG A 42 " --> pdb=" O SER A 38 " (cutoff:3.500A) Processing helix chain 'A' and resid 56 through 67 removed outlier: 3.646A pdb=" N GLY A 62 " --> pdb=" O GLY A 58 " (cutoff:3.500A) removed outlier: 3.688A 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: 5.466A pdb=" N SER A 67 " --> pdb=" O ALA A 63 " (cutoff:3.500A) Processing helix chain 'A' and resid 77 through 82 removed outlier: 4.077A pdb=" N ALA A 81 " --> pdb=" O THR A 77 " (cutoff:3.500A) Processing helix chain 'H' and resid 38 through 43 removed outlier: 4.220A pdb=" N ARG H 42 " --> pdb=" O SER H 38 " (cutoff:3.500A) Processing helix chain 'H' and resid 56 through 67 removed outlier: 3.646A pdb=" N GLY H 62 " --> pdb=" O GLY H 58 " (cutoff:3.500A) removed outlier: 3.688A 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: 5.465A pdb=" N SER H 67 " --> pdb=" O ALA H 63 " (cutoff:3.500A) Processing helix chain 'H' and resid 77 through 82 removed outlier: 4.077A pdb=" N ALA H 81 " --> pdb=" O THR H 77 " (cutoff:3.500A) Processing helix chain 'J' and resid 38 through 43 removed outlier: 4.220A pdb=" N ARG J 42 " --> pdb=" O SER J 38 " (cutoff:3.500A) Processing helix chain 'J' and resid 56 through 67 removed outlier: 3.646A pdb=" N GLY J 62 " --> pdb=" O GLY J 58 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ALA J 64 " --> pdb=" O GLU J 60 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N MET J 66 " --> pdb=" O GLY J 62 " (cutoff:3.500A) removed outlier: 5.465A pdb=" N SER J 67 " --> pdb=" O ALA J 63 " (cutoff:3.500A) Processing helix chain 'J' and resid 77 through 82 removed outlier: 4.078A pdb=" N ALA J 81 " --> pdb=" O THR J 77 " (cutoff:3.500A) Processing helix chain 'B' and resid 61 through 66 removed outlier: 4.604A pdb=" N CYS B 65 " --> pdb=" O ASP B 61 " (cutoff:3.500A) removed outlier: 4.685A 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: 3.559A pdb=" N GLN B 79 " --> pdb=" O VAL B 75 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N ASN B 84 " --> pdb=" O GLU B 80 " (cutoff:3.500A) Processing helix chain 'B' and resid 249 through 254 removed outlier: 4.445A pdb=" N CYS B 253 " --> pdb=" O GLY B 249 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N THR B 254 " --> pdb=" O GLY B 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 249 through 254' Processing helix chain 'B' and resid 308 through 313 removed outlier: 5.989A pdb=" N THR B 312 " --> pdb=" O HIS B 308 " (cutoff:3.500A) removed outlier: 4.204A 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: 3.655A pdb=" N LEU B 369 " --> pdb=" O LYS B 365 " (cutoff:3.500A) Processing helix chain 'B' and resid 395 through 424 removed outlier: 4.463A pdb=" N GLN B 399 " --> pdb=" O GLN B 395 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N ARG B 402 " --> pdb=" O SER B 398 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ILE B 404 " --> pdb=" O ALA B 400 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N HIS B 405 " --> pdb=" O ALA B 401 " (cutoff:3.500A) removed outlier: 4.637A pdb=" N GLN B 413 " --> pdb=" O GLY B 409 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N PHE B 414 " --> pdb=" O LEU B 410 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N LYS B 416 " --> pdb=" O ASN B 412 " (cutoff:3.500A) removed outlier: 4.365A pdb=" N GLY B 417 " --> pdb=" O GLN B 413 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N LEU B 418 " --> pdb=" O PHE B 414 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ASP B 419 " --> pdb=" O ILE B 415 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N SER B 420 " --> pdb=" O LYS B 416 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N PHE B 421 " --> pdb=" O GLY B 417 " (cutoff:3.500A) removed outlier: 4.571A pdb=" N GLY B 423 " --> pdb=" O ASP B 419 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N LYS B 424 " --> pdb=" O SER B 420 " (cutoff:3.500A) Processing helix chain 'B' and resid 437 through 453 removed outlier: 4.723A pdb=" N VAL B 441 " --> pdb=" O PRO B 437 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N GLN B 446 " --> pdb=" O ILE B 442 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ASP B 447 " --> pdb=" O LEU B 443 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N LEU B 448 " --> pdb=" O SER B 444 " (cutoff:3.500A) Processing helix chain 'B' and resid 460 through 482 removed outlier: 3.767A pdb=" N SER B 466 " --> pdb=" O GLU B 462 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N LYS B 467 " --> pdb=" O GLU B 463 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LEU B 468 " --> pdb=" O LYS B 464 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N ARG B 469 " --> pdb=" O GLN B 465 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N ARG B 474 " --> pdb=" O SER B 470 " (cutoff:3.500A) removed outlier: 4.617A pdb=" N PHE B 478 " --> pdb=" O ARG B 474 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N GLN B 479 " --> pdb=" O GLN B 475 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N GLU B 480 " --> pdb=" O SER B 476 " (cutoff:3.500A) removed outlier: 4.673A pdb=" N GLU B 481 " --> pdb=" O LEU B 477 " (cutoff:3.500A) removed outlier: 4.848A pdb=" N GLY B 482 " --> pdb=" O PHE B 478 " (cutoff:3.500A) Processing helix chain 'B' and resid 483 through 495 removed outlier: 4.477A pdb=" N VAL B 487 " --> pdb=" O MET B 483 " (cutoff:3.500A) Processing helix chain 'B' and resid 499 through 504 removed outlier: 6.155A pdb=" N PHE B 503 " --> pdb=" O THR B 499 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N ALA B 504 " --> pdb=" O ALA B 500 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 499 through 504' Processing helix chain 'B' and resid 508 through 531 removed outlier: 4.400A pdb=" N ALA B 512 " --> pdb=" O GLY B 508 " (cutoff:3.500A) removed outlier: 6.530A pdb=" N GLU B 513 " --> pdb=" O GLU B 509 " (cutoff:3.500A) removed outlier: 4.744A pdb=" N SER B 514 " --> pdb=" O GLU B 510 " (cutoff:3.500A) removed outlier: 4.526A pdb=" N LYS B 516 " --> pdb=" O ALA B 512 " (cutoff:3.500A) removed outlier: 5.688A pdb=" N GLU B 517 " --> pdb=" O GLU B 513 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N TYR B 523 " --> pdb=" O VAL B 519 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N LEU B 529 " --> pdb=" O LEU B 525 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N ILE B 530 " --> pdb=" O LEU B 526 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ARG B 531 " --> pdb=" O ALA B 527 " (cutoff:3.500A) Processing helix chain 'B' and resid 533 through 541 removed outlier: 4.674A pdb=" N CYS B 537 " --> pdb=" O ASN B 533 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N LEU B 539 " --> pdb=" O ALA B 535 " (cutoff:3.500A) removed outlier: 4.549A pdb=" N PHE B 540 " --> pdb=" O ASN B 536 " (cutoff:3.500A) removed outlier: 4.451A pdb=" N SER B 541 " --> pdb=" O CYS B 537 " (cutoff:3.500A) Processing helix chain 'B' and resid 543 through 551 removed outlier: 3.910A pdb=" N VAL B 548 " --> pdb=" O LEU B 544 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N SER B 549 " --> pdb=" O ASP B 545 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N LYS B 550 " --> pdb=" O TRP B 546 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N LEU B 551 " --> pdb=" O VAL B 547 " (cutoff:3.500A) Processing helix chain 'B' and resid 558 through 571 removed outlier: 4.230A pdb=" N GLU B 562 " --> pdb=" O SER B 558 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N TYR B 565 " --> pdb=" O LEU B 561 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N VAL B 567 " --> pdb=" O VAL B 563 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N ILE B 569 " --> pdb=" O TYR B 565 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N GLU B 570 " --> pdb=" O CYS B 566 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N SER B 571 " --> pdb=" O VAL B 567 " (cutoff:3.500A) Processing helix chain 'B' and resid 572 through 578 removed outlier: 3.539A pdb=" N ILE B 577 " --> pdb=" O GLU B 573 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N ILE B 578 " --> pdb=" O VAL B 574 " (cutoff:3.500A) Processing helix chain 'B' and resid 579 through 594 removed outlier: 7.020A pdb=" N ILE B 583 " --> pdb=" O GLN B 579 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N LYS B 584 " --> pdb=" O GLU B 580 " (cutoff:3.500A) Processing helix chain 'B' and resid 596 through 609 removed outlier: 4.175A pdb=" N LEU B 600 " --> pdb=" O ASN B 596 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N LEU B 603 " --> pdb=" O VAL B 599 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N CYS B 607 " --> pdb=" O LEU B 603 " (cutoff:3.500A) removed outlier: 4.341A pdb=" N VAL B 608 " --> pdb=" O CYS B 604 " (cutoff:3.500A) removed outlier: 4.982A pdb=" N CYS B 609 " --> pdb=" O SER B 605 " (cutoff:3.500A) Processing helix chain 'B' and resid 614 through 625 removed outlier: 4.198A pdb=" N GLN B 618 " --> pdb=" O VAL B 614 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ASP B 619 " --> pdb=" O ARG B 615 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR B 622 " --> pdb=" O GLN B 618 " (cutoff:3.500A) Processing helix chain 'B' and resid 865 through 890 removed outlier: 3.785A pdb=" N ILE B 870 " --> pdb=" O HIS B 866 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N GLU B 872 " --> pdb=" O GLU B 868 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N LYS B 873 " --> pdb=" O ARG B 869 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N HIS B 879 " --> pdb=" O ALA B 875 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N ARG B 886 " --> pdb=" O TRP B 882 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ILE B 887 " --> pdb=" O ALA B 883 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLN B 889 " --> pdb=" O THR B 885 " (cutoff:3.500A) Processing helix chain 'B' and resid 914 through 936 removed outlier: 3.709A pdb=" N ASN B 919 " --> pdb=" O GLU B 915 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LEU B 922 " --> pdb=" O ARG B 918 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N ALA B 934 " --> pdb=" O LYS B 930 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N LEU B 935 " --> pdb=" O THR B 931 " (cutoff:3.500A) removed outlier: 4.846A pdb=" N GLY B 936 " --> pdb=" O LEU B 932 " (cutoff:3.500A) Processing helix chain 'B' and resid 944 through 950 removed outlier: 5.036A pdb=" N ASP B 948 " --> pdb=" O GLU B 944 " (cutoff:3.500A) Processing helix chain 'B' and resid 956 through 961 removed outlier: 3.753A pdb=" N MET B 960 " --> pdb=" O PRO B 956 " (cutoff:3.500A) removed outlier: 5.343A pdb=" N MET B 961 " --> pdb=" O LYS B 957 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 956 through 961' Processing helix chain 'B' and resid 979 through 1001 removed outlier: 5.107A pdb=" N THR B 983 " --> pdb=" O PRO B 979 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N LEU B 984 " --> pdb=" O ALA B 980 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N ASP B 986 " --> pdb=" O THR B 982 " (cutoff:3.500A) Processing helix chain 'B' and resid 1028 through 1050 removed outlier: 3.526A pdb=" N LYS B1032 " --> pdb=" O ASP B1028 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N GLN B1041 " --> pdb=" O ASP B1037 " (cutoff:3.500A) removed outlier: 4.795A pdb=" N ALA B1042 " --> pdb=" O SER B1038 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N VAL B1043 " --> pdb=" O LEU B1039 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N ARG B1044 " --> pdb=" O CYS B1040 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N THR B1045 " --> pdb=" O GLN B1041 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N GLY B1048 " --> pdb=" O ARG B1044 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N TYR B1049 " --> pdb=" O THR B1045 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N GLY B1050 " --> pdb=" O LEU B1046 " (cutoff:3.500A) Processing helix chain 'B' and resid 1207 through 1212 removed outlier: 3.519A pdb=" N LEU B1211 " --> pdb=" O ASP B1207 " (cutoff:3.500A) removed outlier: 5.617A pdb=" N ARG B1212 " --> pdb=" O VAL B1208 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 1207 through 1212' Processing helix chain 'B' and resid 1574 through 1580 removed outlier: 4.392A pdb=" N ALA B1578 " --> pdb=" O PRO B1574 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N MET B1579 " --> pdb=" O LEU B1575 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N PHE B1580 " --> pdb=" O SER B1576 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 1574 through 1580' Processing helix chain 'B' and resid 1651 through 1657 removed outlier: 5.029A pdb=" N GLU B1655 " --> pdb=" O LEU B1651 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N LEU B1657 " --> pdb=" O LEU B1653 " (cutoff:3.500A) Processing helix chain 'B' and resid 1658 through 1675 removed outlier: 3.530A pdb=" N HIS B1665 " --> pdb=" O ARG B1661 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N TYR B1670 " --> pdb=" O THR B1666 " (cutoff:3.500A) removed outlier: 4.403A pdb=" N ARG B1671 " --> pdb=" O LEU B1667 " (cutoff:3.500A) Processing helix chain 'B' and resid 1678 through 1690 removed outlier: 4.220A pdb=" N ALA B1684 " --> pdb=" O ARG B1680 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N CYS B1686 " --> pdb=" O ALA B1682 " (cutoff:3.500A) removed outlier: 4.964A pdb=" N SER B1687 " --> pdb=" O HIS B1683 " (cutoff:3.500A) removed outlier: 5.276A pdb=" N HIS B1688 " --> pdb=" O ALA B1684 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N VAL B1689 " --> pdb=" O LEU B1685 " (cutoff:3.500A) Processing helix chain 'B' and resid 1691 through 1701 removed outlier: 4.309A pdb=" N LEU B1695 " --> pdb=" O GLN B1691 " (cutoff:3.500A) removed outlier: 4.217A pdb=" N LEU B1698 " --> pdb=" O LEU B1694 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N GLU B1699 " --> pdb=" O LEU B1695 " (cutoff:3.500A) removed outlier: 5.988A pdb=" N ALA B1701 " --> pdb=" O ALA B1697 " (cutoff:3.500A) Processing helix chain 'B' and resid 1707 through 1724 removed outlier: 4.020A pdb=" N TYR B1711 " --> pdb=" O LEU B1707 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N TYR B1712 " --> pdb=" O ARG B1708 " (cutoff:3.500A) removed outlier: 4.678A pdb=" N ASP B1713 " --> pdb=" O ALA B1709 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N LEU B1714 " --> pdb=" O GLY B1710 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N ILE B1716 " --> pdb=" O TYR B1712 " (cutoff:3.500A) removed outlier: 4.989A pdb=" N GLU B1721 " --> pdb=" O SER B1717 " (cutoff:3.500A) removed outlier: 6.167A pdb=" N SER B1722 " --> pdb=" O ILE B1718 " (cutoff:3.500A) removed outlier: 4.864A pdb=" N ALA B1723 " --> pdb=" O HIS B1719 " (cutoff:3.500A) Processing helix chain 'B' and resid 1725 through 1732 removed outlier: 3.881A pdb=" N MET B1730 " --> pdb=" O SER B1726 " (cutoff:3.500A) removed outlier: 4.669A pdb=" N SER B1732 " --> pdb=" O ARG B1728 " (cutoff:3.500A) Processing helix chain 'B' and resid 1739 through 1745 removed outlier: 3.996A pdb=" N ILE B1745 " --> pdb=" O GLU B1741 " (cutoff:3.500A) Processing helix chain 'B' and resid 1754 through 1759 removed outlier: 3.974A pdb=" N ARG B1759 " --> pdb=" O GLY B1755 " (cutoff:3.500A) Processing helix chain 'B' and resid 1803 through 1825 removed outlier: 3.511A pdb=" N LEU B1812 " --> pdb=" O ARG B1808 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N MET B1814 " --> pdb=" O LYS B1810 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEU B1815 " --> pdb=" O ALA B1811 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N GLY B1816 " --> pdb=" O LEU B1812 " (cutoff:3.500A) removed outlier: 4.181A pdb=" N GLN B1824 " --> pdb=" O ARG B1820 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N HIS B1825 " --> pdb=" O ASP B1821 " (cutoff:3.500A) Processing helix chain 'B' and resid 1833 through 1852 Proline residue: B1840 - end of helix removed outlier: 4.554A pdb=" N LYS B1843 " --> pdb=" O VAL B1839 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N GLY B1852 " --> pdb=" O LEU B1848 " (cutoff:3.500A) Processing helix chain 'B' and resid 1855 through 1866 removed outlier: 3.680A pdb=" N LYS B1864 " --> pdb=" O LYS B1860 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N MET B1865 " --> pdb=" O GLN B1861 " (cutoff:3.500A) removed outlier: 4.937A pdb=" N ILE B1866 " --> pdb=" O ILE B1862 " (cutoff:3.500A) Processing helix chain 'B' and resid 1934 through 1982 removed outlier: 3.599A pdb=" N GLN B1938 " --> pdb=" O SER B1934 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N TYR B1945 " --> pdb=" O ASN B1941 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N PHE B1946 " --> pdb=" O LEU B1942 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ASP B1948 " --> pdb=" O GLU B1944 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N GLU B1963 " --> pdb=" O ALA B1959 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ARG B1964 " --> pdb=" O ALA B1960 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N VAL B1966 " --> pdb=" O ALA B1962 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N LYS B1968 " --> pdb=" O ARG B1964 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ALA B1971 " --> pdb=" O ASP B1967 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N ASN B1972 " --> pdb=" O LYS B1968 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ALA B1978 " --> pdb=" O ARG B1974 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LEU B1980 " --> pdb=" O ARG B1976 " (cutoff:3.500A) Processing helix chain 'B' and resid 1987 through 2000 removed outlier: 3.628A pdb=" N THR B1991 " --> pdb=" O SER B1987 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALA B1992 " --> pdb=" O ALA B1988 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ARG B1994 " --> pdb=" O GLU B1990 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N THR B1995 " --> pdb=" O THR B1991 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ARG B1996 " --> pdb=" O ALA B1992 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N GLU B1997 " --> pdb=" O ARG B1993 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N PHE B1998 " --> pdb=" O ARG B1994 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N SER B2000 " --> pdb=" O ARG B1996 " (cutoff:3.500A) Processing helix chain 'B' and resid 2001 through 2015 removed outlier: 3.649A pdb=" N ILE B2006 " --> pdb=" O PRO B2002 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N ASN B2007 " --> pdb=" O GLN B2003 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N HIS B2011 " --> pdb=" O ASN B2007 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N PHE B2012 " --> pdb=" O MET B2008 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N LYS B2013 " --> pdb=" O LEU B2009 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP B2014 " --> pdb=" O LEU B2010 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N GLU B2015 " --> pdb=" O HIS B2011 " (cutoff:3.500A) Processing helix chain 'B' and resid 2024 through 2043 removed outlier: 3.962A pdb=" N ARG B2028 " --> pdb=" O PRO B2024 " (cutoff:3.500A) removed outlier: 4.515A pdb=" N GLN B2029 " --> pdb=" O GLU B2025 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N ASP B2030 " --> pdb=" O ASP B2026 " (cutoff:3.500A) removed outlier: 4.378A pdb=" N LEU B2031 " --> pdb=" O ILE B2027 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N GLN B2032 " --> pdb=" O ARG B2028 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LEU B2039 " --> pdb=" O HIS B2035 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N GLY B2043 " --> pdb=" O LEU B2039 " (cutoff:3.500A) Processing helix chain 'B' and resid 2093 through 2109 removed outlier: 4.358A pdb=" N VAL B2103 " --> pdb=" O SER B2099 " (cutoff:3.500A) removed outlier: 4.458A pdb=" N ASP B2109 " --> pdb=" O TRP B2105 " (cutoff:3.500A) Processing helix chain 'B' and resid 2113 through 2130 removed outlier: 3.953A pdb=" N VAL B2117 " --> pdb=" O SER B2113 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N ARG B2126 " --> pdb=" O SER B2122 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLN B2127 " --> pdb=" O LEU B2123 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N TYR B2128 " --> pdb=" O LEU B2124 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ASP B2129 " --> pdb=" O HIS B2125 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N GLY B2130 " --> pdb=" O ARG B2126 " (cutoff:3.500A) Processing helix chain 'B' and resid 2131 through 2139 Proline residue: B2139 - end of helix Processing helix chain 'B' and resid 2148 through 2169 removed outlier: 3.503A pdb=" N THR B2152 " --> pdb=" O SER B2148 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N SER B2154 " --> pdb=" O GLU B2150 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLY B2160 " --> pdb=" O LEU B2156 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N GLN B2161 " --> pdb=" O GLU B2157 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N LEU B2165 " --> pdb=" O GLN B2161 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LEU B2166 " --> pdb=" O ILE B2162 " (cutoff:3.500A) removed outlier: 4.451A pdb=" N ILE B2167 " --> pdb=" O ARG B2163 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N VAL B2168 " --> pdb=" O SER B2164 " (cutoff:3.500A) removed outlier: 5.678A pdb=" N GLN B2169 " --> pdb=" O LEU B2165 " (cutoff:3.500A) Processing helix chain 'B' and resid 2171 through 2189 removed outlier: 3.709A pdb=" N LEU B2177 " --> pdb=" O GLN B2173 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N MET B2178 " --> pdb=" O GLU B2174 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N ASN B2187 " --> pdb=" O GLY B2183 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ASN B2188 " --> pdb=" O ASN B2184 " (cutoff:3.500A) removed outlier: 5.493A 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: 3.709A pdb=" N ALA B2200 " --> pdb=" O ASN B2196 " (cutoff:3.500A) Processing helix chain 'B' and resid 2203 through 2216 removed outlier: 3.590A pdb=" N VAL B2207 " --> pdb=" O MET B2203 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N ASN B2213 " --> pdb=" O GLU B2209 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N VAL B2214 " --> pdb=" O VAL B2210 " (cutoff:3.500A) Processing helix chain 'B' and resid 2225 through 2243 removed outlier: 4.386A pdb=" N VAL B2229 " --> pdb=" O PHE B2225 " (cutoff:3.500A) removed outlier: 6.085A pdb=" N THR B2230 " --> pdb=" O PRO B2226 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N SER B2231 " --> pdb=" O LYS B2227 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N CYS B2237 " --> pdb=" O CYS B2233 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N TYR B2238 " --> pdb=" O ARG B2234 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N PHE B2239 " --> pdb=" O PHE B2235 " (cutoff:3.500A) removed outlier: 5.302A pdb=" N SER B2243 " --> pdb=" O PHE B2239 " (cutoff:3.500A) Processing helix chain 'B' and resid 2244 through 2255 removed outlier: 5.195A pdb=" N ARG B2248 " --> pdb=" O ARG B2244 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N ASP B2252 " --> pdb=" O ARG B2248 " (cutoff:3.500A) removed outlier: 4.551A pdb=" N HIS B2253 " --> pdb=" O SER B2249 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU B2254 " --> pdb=" O MET B2250 " (cutoff:3.500A) removed outlier: 5.231A pdb=" N SER B2255 " --> pdb=" O PHE B2251 " (cutoff:3.500A) Processing helix chain 'B' and resid 2256 through 2265 removed outlier: 3.940A pdb=" N ASN B2260 " --> pdb=" O TYR B2256 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N GLY B2262 " --> pdb=" O LEU B2258 " (cutoff:3.500A) removed outlier: 5.068A pdb=" N ILE B2263 " --> pdb=" O GLU B2259 " (cutoff:3.500A) removed outlier: 4.400A pdb=" N GLY B2264 " --> pdb=" O ASN B2260 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N LEU B2265 " --> pdb=" O SER B2261 " (cutoff:3.500A) Processing helix chain 'B' and resid 2271 through 2282 removed outlier: 3.765A pdb=" N ALA B2276 " --> pdb=" O PRO B2272 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N VAL B2280 " --> pdb=" O ALA B2276 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N ILE B2281 " --> pdb=" O ALA B2277 " (cutoff:3.500A) removed outlier: 5.270A pdb=" N ASP B2282 " --> pdb=" O ALA B2278 " (cutoff:3.500A) Processing helix chain 'B' and resid 2283 through 2290 removed outlier: 6.033A pdb=" N ALA B2287 " --> pdb=" O ASN B2283 " (cutoff:3.500A) removed outlier: 5.261A pdb=" N LEU B2288 " --> pdb=" O ASN B2284 " (cutoff:3.500A) removed outlier: 4.360A pdb=" N ALA B2289 " --> pdb=" O GLU B2285 " (cutoff:3.500A) Processing helix chain 'B' and resid 2291 through 2308 removed outlier: 5.808A pdb=" N LEU B2295 " --> pdb=" O GLN B2291 " (cutoff:3.500A) removed outlier: 4.903A pdb=" N GLU B2296 " --> pdb=" O GLU B2292 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N LYS B2297 " --> pdb=" O GLN B2293 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N VAL B2299 " --> pdb=" O LEU B2295 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLY B2306 " --> pdb=" O LEU B2302 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N LEU B2307 " --> pdb=" O ALA B2303 " (cutoff:3.500A) Processing helix chain 'B' and resid 2310 through 2317 removed outlier: 4.184A pdb=" N ALA B2315 " --> pdb=" O PRO B2311 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N LYS B2316 " --> pdb=" O MET B2312 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N GLY B2317 " --> pdb=" O LEU B2313 " (cutoff:3.500A) Processing helix chain 'B' and resid 2324 through 2340 removed outlier: 4.376A pdb=" N GLU B2329 " --> pdb=" O PRO B2325 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N TYR B2331 " --> pdb=" O GLY B2327 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N LEU B2332 " --> pdb=" O GLY B2328 " (cutoff:3.500A) removed outlier: 5.032A pdb=" N ASP B2333 " --> pdb=" O GLU B2329 " (cutoff:3.500A) removed outlier: 5.433A pdb=" N PHE B2334 " --> pdb=" O ARG B2330 " (cutoff:3.500A) removed outlier: 6.359A pdb=" N LEU B2335 " --> pdb=" O TYR B2331 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ARG B2336 " --> pdb=" O LEU B2332 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N ALA B2338 " --> pdb=" O PHE B2334 " (cutoff:3.500A) removed outlier: 4.861A pdb=" N VAL B2339 " --> pdb=" O LEU B2335 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N PHE B2340 " --> pdb=" O ARG B2336 " (cutoff:3.500A) Processing helix chain 'B' and resid 2346 through 2361 removed outlier: 3.816A pdb=" N ALA B2350 " --> pdb=" O VAL B2346 " (cutoff:3.500A) removed outlier: 4.839A pdb=" N VAL B2352 " --> pdb=" O GLU B2348 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N VAL B2353 " --> pdb=" O ASN B2349 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU B2356 " --> pdb=" O VAL B2352 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N ARG B2359 " --> pdb=" O ARG B2355 " (cutoff:3.500A) removed outlier: 3.702A 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: 3.777A pdb=" N GLY B2370 " --> pdb=" O PRO B2366 " (cutoff:3.500A) Processing helix chain 'B' and resid 2375 through 2390 removed outlier: 3.963A 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: 3.716A pdb=" N ALA B2421 " --> pdb=" O HIS B2417 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N PHE B2425 " --> pdb=" O ALA B2421 " (cutoff:3.500A) Processing helix chain 'B' and resid 2440 through 2447 removed outlier: 4.256A pdb=" N ALA B2445 " --> pdb=" O HIS B2441 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N GLY B2446 " --> pdb=" O LEU B2442 " (cutoff:3.500A) Processing helix chain 'B' and resid 2448 through 2462 removed outlier: 3.683A pdb=" N ARG B2452 " --> pdb=" O GLY B2448 " (cutoff:3.500A) removed outlier: 3.925A 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: 6.671A pdb=" N VAL B2467 " --> pdb=" O LEU B2463 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N GLY B2468 " --> pdb=" O ASP B2464 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ILE B2469 " --> pdb=" O ASP B2465 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LEU B2472 " --> pdb=" O GLY B2468 " (cutoff:3.500A) Proline residue: B2473 - end of helix Processing helix chain 'B' and resid 2741 through 2746 removed outlier: 4.615A pdb=" N VAL B2745 " --> pdb=" O GLU B2741 " (cutoff:3.500A) removed outlier: 5.571A pdb=" N ILE B2746 " --> pdb=" O THR B2742 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 2741 through 2746' Processing helix chain 'B' and resid 2748 through 2774 removed outlier: 4.358A pdb=" N SER B2753 " --> pdb=" O GLU B2749 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N PHE B2754 " --> pdb=" O LYS B2750 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ASN B2756 " --> pdb=" O ASP B2752 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N PHE B2768 " --> pdb=" O GLU B2764 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ASP B2769 " --> pdb=" O LYS B2765 " (cutoff:3.500A) Processing helix chain 'B' and resid 2798 through 2807 removed outlier: 4.653A pdb=" N GLU B2803 " --> pdb=" O GLU B2799 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ILE B2804 " --> pdb=" O LYS B2800 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N TYR B2805 " --> pdb=" O ASP B2801 " (cutoff:3.500A) removed outlier: 4.283A pdb=" N TRP B2807 " --> pdb=" O GLU B2803 " (cutoff:3.500A) Processing helix chain 'B' and resid 2808 through 2820 removed outlier: 5.045A pdb=" N SER B2812 " --> pdb=" O PRO B2808 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N ALA B2815 " --> pdb=" O GLU B2811 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N MET B2816 " --> pdb=" O SER B2812 " (cutoff:3.500A) Processing helix chain 'B' and resid 2868 through 2898 removed outlier: 4.139A pdb=" N MET B2874 " --> pdb=" O GLU B2870 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N TRP B2886 " --> pdb=" O TYR B2882 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LEU B2894 " --> pdb=" O LYS B2890 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N LYS B2897 " --> pdb=" O GLU B2893 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N GLY B2898 " --> pdb=" O LEU B2894 " (cutoff:3.500A) Processing helix chain 'B' and resid 2912 through 2934 removed outlier: 3.801A pdb=" N LYS B2916 " --> pdb=" O THR B2912 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N ALA B2917 " --> pdb=" O ALA B2913 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ARG B2918 " --> pdb=" O LYS B2914 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP B2919 " --> pdb=" O GLU B2915 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N ARG B2920 " --> pdb=" O LYS B2916 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N GLU B2921 " --> pdb=" O ALA B2917 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N LEU B2926 " --> pdb=" O LYS B2922 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N MET B2932 " --> pdb=" O LYS B2928 " (cutoff:3.500A) removed outlier: 4.903A pdb=" N ASN B2933 " --> pdb=" O PHE B2929 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N GLY B2934 " --> pdb=" O LEU B2930 " (cutoff:3.500A) Processing helix chain 'B' and resid 3645 through 3657 removed outlier: 3.530A pdb=" N GLU B3655 " --> pdb=" O ASN B3651 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N TYR B3657 " --> pdb=" O PHE B3653 " (cutoff:3.500A) Processing helix chain 'B' and resid 3667 through 3683 removed outlier: 3.998A pdb=" N ASP B3671 " --> pdb=" O HIS B3667 " (cutoff:3.500A) removed outlier: 4.940A pdb=" N ARG B3672 " --> pdb=" O SER B3668 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N MET B3673 " --> pdb=" O PHE B3669 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N ILE B3674 " --> pdb=" O GLU B3670 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ASP B3675 " --> pdb=" O ASP B3671 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N ASP B3676 " --> pdb=" O ARG B3672 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N LEU B3677 " --> pdb=" O MET B3673 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N GLY B3681 " --> pdb=" O LEU B3677 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N GLU B3682 " --> pdb=" O SER B3678 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N GLN B3683 " --> pdb=" O LYS B3679 " (cutoff:3.500A) Processing helix chain 'B' and resid 3696 through 3712 removed outlier: 3.548A pdb=" N LEU B3710 " --> pdb=" O SER B3706 " (cutoff:3.500A) removed outlier: 5.491A pdb=" N GLU B3712 " --> pdb=" O THR B3708 " (cutoff:3.500A) Processing helix chain 'B' and resid 3719 through 3741 removed outlier: 3.539A pdb=" N TYR B3725 " --> pdb=" O LEU B3721 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ASP B3727 " --> pdb=" O MET B3723 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N SER B3732 " --> pdb=" O ILE B3728 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N CYS B3733 " --> pdb=" O MET B3729 " (cutoff:3.500A) removed outlier: 4.518A pdb=" N GLU B3736 " --> pdb=" O SER B3732 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N GLU B3737 " --> pdb=" O CYS B3733 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N GLY B3739 " --> pdb=" O LEU B3735 " (cutoff:3.500A) removed outlier: 4.866A pdb=" N GLU B3740 " --> pdb=" O GLU B3736 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ASN B3741 " --> pdb=" O GLU B3737 " (cutoff:3.500A) Processing helix chain 'B' and resid 3752 through 3771 removed outlier: 3.516A pdb=" N LEU B3763 " --> pdb=" O GLU B3759 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N TYR B3765 " --> pdb=" O GLN B3761 " (cutoff:3.500A) removed outlier: 4.362A pdb=" N GLN B3766 " --> pdb=" O ARG B3762 " (cutoff:3.500A) removed outlier: 4.519A pdb=" N GLN B3767 " --> pdb=" O LEU B3763 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N SER B3768 " --> pdb=" O LEU B3764 " (cutoff:3.500A) Processing helix chain 'B' and resid 3772 through 3787 removed outlier: 5.030A pdb=" N GLU B3777 " --> pdb=" O ARG B3773 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N MET B3778 " --> pdb=" O GLY B3774 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N VAL B3779 " --> pdb=" O ALA B3775 " (cutoff:3.500A) removed outlier: 4.615A pdb=" N LEU B3780 " --> pdb=" O ALA B3776 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N GLN B3781 " --> pdb=" O GLU B3777 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N ILE B3783 " --> pdb=" O VAL B3779 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N CYS B3786 " --> pdb=" O MET B3782 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N LYS B3787 " --> pdb=" O ILE B3783 " (cutoff:3.500A) Processing helix chain 'B' and resid 3791 through 3806 removed outlier: 4.018A pdb=" N LYS B3799 " --> pdb=" O SER B3795 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N LEU B3800 " --> pdb=" O SER B3796 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N SER B3803 " --> pdb=" O LYS B3799 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N LEU B3805 " --> pdb=" O GLY B3801 " (cutoff:3.500A) Processing helix chain 'B' and resid 3809 through 3824 Processing helix chain 'B' and resid 3826 through 3839 removed outlier: 7.122A pdb=" N GLN B3830 " --> pdb=" O VAL B3826 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N SER B3831 " --> pdb=" O GLY B3827 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N CYS B3839 " --> pdb=" O LEU B3835 " (cutoff:3.500A) Processing helix chain 'B' and resid 3843 through 3857 removed outlier: 3.882A pdb=" N ARG B3849 " --> pdb=" O ASN B3845 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N GLN B3850 " --> pdb=" O ALA B3846 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N LYS B3852 " --> pdb=" O GLU B3848 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N GLY B3855 " --> pdb=" O ASN B3851 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLY B3857 " --> pdb=" O ALA B3853 " (cutoff:3.500A) Processing helix chain 'B' and resid 3864 through 3869 removed outlier: 5.021A pdb=" N ARG B3868 " --> pdb=" O THR B3864 " (cutoff:3.500A) removed outlier: 5.906A pdb=" N GLN B3869 " --> pdb=" O VAL B3865 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 3864 through 3869' Processing helix chain 'B' and resid 3880 through 3893 removed outlier: 4.369A pdb=" N CYS B3892 " --> pdb=" O LEU B3888 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N GLU B3893 " --> pdb=" O GLN B3889 " (cutoff:3.500A) Processing helix chain 'B' and resid 3896 through 3905 removed outlier: 5.765A pdb=" N GLN B3900 " --> pdb=" O ASN B3896 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N ASN B3901 " --> pdb=" O ASN B3897 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ARG B3904 " --> pdb=" O GLN B3900 " (cutoff:3.500A) Processing helix chain 'B' and resid 3914 through 3939 removed outlier: 3.813A pdb=" N CYS B3918 " --> pdb=" O ASN B3914 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ARG B3925 " --> pdb=" O ASP B3921 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N SER B3929 " --> pdb=" O ARG B3925 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N TRP B3935 " --> pdb=" O SER B3931 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N TYR B3936 " --> pdb=" O ASP B3932 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N TYR B3937 " --> pdb=" O PHE B3933 " (cutoff:3.500A) removed outlier: 4.731A pdb=" N GLY B3939 " --> pdb=" O TRP B3935 " (cutoff:3.500A) Processing helix chain 'B' and resid 3944 through 3970 removed outlier: 3.920A pdb=" N LYS B3953 " --> pdb=" O ARG B3949 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N ALA B3954 " --> pdb=" O ASN B3950 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N GLN B3960 " --> pdb=" O SER B3956 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N TYR B3968 " --> pdb=" O SER B3964 " (cutoff:3.500A) removed outlier: 4.146A pdb=" N ILE B3969 " --> pdb=" O LEU B3965 " (cutoff:3.500A) Processing helix chain 'B' and resid 3973 through 3984 removed outlier: 3.547A pdb=" N HIS B3982 " --> pdb=" O GLN B3978 " (cutoff:3.500A) removed outlier: 5.004A pdb=" N ARG B3984 " --> pdb=" O LEU B3980 " (cutoff:3.500A) Processing helix chain 'B' and resid 3985 through 4004 removed outlier: 3.771A pdb=" N VAL B3990 " --> pdb=" O TRP B3986 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N GLY B3991 " --> pdb=" O ASP B3987 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N PHE B3992 " --> pdb=" O ALA B3988 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N LEU B3993 " --> pdb=" O VAL B3989 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N HIS B3998 " --> pdb=" O HIS B3994 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N MET B4000 " --> pdb=" O PHE B3996 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N MET B4001 " --> pdb=" O ALA B3997 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N ALA B4004 " --> pdb=" O MET B4000 " (cutoff:3.500A) Processing helix chain 'B' and resid 4009 through 4032 removed outlier: 3.551A pdb=" N ASP B4018 " --> pdb=" O LYS B4014 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N LYS B4021 " --> pdb=" O LEU B4017 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N MET B4026 " --> pdb=" O ASP B4022 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N LEU B4031 " --> pdb=" O LEU B4027 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N GLU B4032 " --> pdb=" O LEU B4028 " (cutoff:3.500A) Processing helix chain 'B' and resid 4038 through 4052 removed outlier: 6.018A pdb=" N ARG B4042 " --> pdb=" O GLY B4038 " (cutoff:3.500A) removed outlier: 4.278A pdb=" N GLN B4043 " --> pdb=" O MET B4039 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N ASP B4046 " --> pdb=" O ARG B4042 " (cutoff:3.500A) Processing helix chain 'B' and resid 4053 through 4072 removed outlier: 3.546A pdb=" N PHE B4061 " --> pdb=" O MET B4057 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N PHE B4065 " --> pdb=" O PHE B4061 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N LYS B4067 " --> pdb=" O ASP B4063 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N LYS B4069 " --> pdb=" O PHE B4065 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N ASP B4070 " --> pdb=" O LEU B4066 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N VAL B4072 " --> pdb=" O LEU B4068 " (cutoff:3.500A) Processing helix chain 'B' and resid 4074 through 4082 removed outlier: 4.815A pdb=" N TYR B4080 " --> pdb=" O ALA B4076 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N VAL B4081 " --> pdb=" O PHE B4077 " (cutoff:3.500A) removed outlier: 6.066A pdb=" N THR B4082 " --> pdb=" O GLN B4078 " (cutoff:3.500A) Processing helix chain 'B' and resid 4089 through 4101 removed outlier: 4.199A pdb=" N PHE B4093 " --> pdb=" O SER B4089 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N MET B4097 " --> pdb=" O PHE B4093 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N ASP B4098 " --> pdb=" O GLN B4094 " (cutoff:3.500A) removed outlier: 4.986A pdb=" N LYS B4101 " --> pdb=" O MET B4097 " (cutoff:3.500A) Processing helix chain 'B' and resid 4104 through 4116 removed outlier: 4.855A pdb=" N GLU B4116 " --> pdb=" O LEU B4112 " (cutoff:3.500A) Processing helix chain 'B' and resid 4124 through 4137 removed outlier: 3.734A pdb=" N ASN B4130 " --> pdb=" O GLU B4126 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N PHE B4132 " --> pdb=" O PHE B4128 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N GLN B4133 " --> pdb=" O ALA B4129 " (cutoff:3.500A) removed outlier: 4.705A pdb=" N GLU B4134 " --> pdb=" O ASN B4130 " (cutoff:3.500A) Proline residue: B4135 - end of helix Processing helix chain 'B' and resid 4138 through 4155 removed outlier: 3.523A pdb=" N SER B4151 " --> pdb=" O LEU B4147 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLU B4152 " --> pdb=" O THR B4148 " (cutoff:3.500A) Proline residue: B4155 - end of helix Processing helix chain 'B' and resid 4157 through 4168 removed outlier: 3.933A pdb=" N PHE B4163 " --> pdb=" O ARG B4159 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LEU B4164 " --> pdb=" O LEU B4160 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N GLU B4165 " --> pdb=" O ARG B4161 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N GLU B4168 " --> pdb=" O LEU B4164 " (cutoff:3.500A) Processing helix chain 'B' and resid 4169 through 4175 Processing helix chain 'B' and resid 4198 through 4207 removed outlier: 3.661A pdb=" N GLU B4206 " --> pdb=" O ARG B4202 " (cutoff:3.500A) removed outlier: 4.437A pdb=" N MET B4207 " --> pdb=" O ALA B4203 " (cutoff:3.500A) Processing helix chain 'B' and resid 4208 through 4225 removed outlier: 3.744A pdb=" N VAL B4222 " --> pdb=" O ILE B4218 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N ASN B4223 " --> pdb=" O PHE B4219 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N GLY B4225 " --> pdb=" O VAL B4221 " (cutoff:3.500A) Processing helix chain 'B' and resid 4227 through 4252 removed outlier: 4.658A pdb=" N MET B4231 " --> pdb=" O GLU B4227 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N VAL B4235 " --> pdb=" O MET B4231 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N PHE B4243 " --> pdb=" O GLU B4239 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ALA B4249 " --> pdb=" O MET B4245 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N GLN B4250 " --> pdb=" O GLN B4246 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N ILE B4251 " --> pdb=" O ILE B4247 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N SER B4252 " --> pdb=" O ALA B4248 " (cutoff:3.500A) Processing helix chain 'B' and resid 4541 through 4559 removed outlier: 5.001A pdb=" N GLU B4545 " --> pdb=" O TRP B4541 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N VAL B4546 " --> pdb=" O GLY B4542 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N GLN B4547 " --> pdb=" O GLU B4543 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ARG B4548 " --> pdb=" O LEU B4544 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N VAL B4549 " --> pdb=" O GLU B4545 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N TYR B4554 " --> pdb=" O LYS B4550 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N ASN B4558 " --> pdb=" O TYR B4554 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N PHE B4559 " --> pdb=" O LEU B4555 " (cutoff:3.500A) Processing helix chain 'B' and resid 4560 through 4580 removed outlier: 3.514A pdb=" N ALA B4570 " --> pdb=" O ALA B4566 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N PHE B4571 " --> pdb=" O LEU B4567 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N ALA B4572 " --> pdb=" O PHE B4568 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ASN B4574 " --> pdb=" O ALA B4570 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N LEU B4577 " --> pdb=" O ILE B4573 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N LEU B4578 " --> pdb=" O ASN B4574 " (cutoff:3.500A) removed outlier: 4.940A pdb=" N PHE B4579 " --> pdb=" O PHE B4575 " (cutoff:3.500A) removed outlier: 4.843A pdb=" N TYR B4580 " --> pdb=" O ILE B4576 " (cutoff:3.500A) Processing helix chain 'B' and resid 4640 through 4683 removed outlier: 4.809A pdb=" N TRP B4644 " --> pdb=" O GLU B4640 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N LEU B4648 " --> pdb=" O TRP B4644 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N LEU B4649 " --> pdb=" O CYS B4645 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ILE B4658 " --> pdb=" O ALA B4654 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N ILE B4659 " --> pdb=" O PHE B4655 " (cutoff:3.500A) removed outlier: 4.689A pdb=" N VAL B4666 " --> pdb=" O ASN B4662 " (cutoff:3.500A) Proline residue: B4667 - end of helix removed outlier: 5.381A pdb=" N ILE B4670 " --> pdb=" O VAL B4666 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N GLU B4676 " --> pdb=" O LYS B4672 " (cutoff:3.500A) Processing helix chain 'B' and resid 4696 through 4707 removed outlier: 3.930A pdb=" N GLN B4700 " --> pdb=" O ASP B4696 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ASP B4702 " --> pdb=" O LYS B4698 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N ARG B4703 " --> pdb=" O GLY B4699 " (cutoff:3.500A) removed outlier: 4.939A pdb=" N LEU B4704 " --> pdb=" O GLN B4700 " (cutoff:3.500A) removed outlier: 4.653A pdb=" N VAL B4705 " --> pdb=" O TRP B4701 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N LEU B4706 " --> pdb=" O ASP B4702 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N ASN B4707 " --> pdb=" O ARG B4703 " (cutoff:3.500A) Processing helix chain 'B' and resid 4719 through 4733 removed outlier: 3.669A pdb=" N LYS B4723 " --> pdb=" O PHE B4719 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N LEU B4725 " --> pdb=" O LYS B4721 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N GLY B4729 " --> pdb=" O LEU B4725 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N ASP B4730 " --> pdb=" O ASP B4726 " (cutoff:3.500A) removed outlier: 5.190A pdb=" N ILE B4731 " --> pdb=" O LYS B4727 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N PHE B4732 " --> pdb=" O HIS B4728 " (cutoff:3.500A) removed outlier: 4.622A pdb=" N GLY B4733 " --> pdb=" O GLY B4729 " (cutoff:3.500A) Processing helix chain 'B' and resid 4734 through 4742 removed outlier: 5.240A pdb=" N GLY B4742 " --> pdb=" O ALA B4738 " (cutoff:3.500A) Processing helix chain 'B' and resid 4746 through 4753 removed outlier: 5.738A pdb=" N THR B4751 " --> pdb=" O SER B4747 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ALA B4752 " --> pdb=" O LEU B4748 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N HIS B4753 " --> pdb=" O GLU B4749 " (cutoff:3.500A) Processing helix chain 'B' and resid 4772 through 4787 removed outlier: 5.668A pdb=" N ASN B4787 " --> pdb=" O ILE B4783 " (cutoff:3.500A) Processing helix chain 'B' and resid 4788 through 4805 removed outlier: 3.517A pdb=" N MET B4798 " --> pdb=" O TRP B4794 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N SER B4799 " --> pdb=" O TYR B4795 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N HIS B4803 " --> pdb=" O SER B4799 " (cutoff:3.500A) removed outlier: 4.584A pdb=" N TYR B4804 " --> pdb=" O LEU B4800 " (cutoff:3.500A) removed outlier: 5.260A pdb=" N ASN B4805 " --> pdb=" O LEU B4801 " (cutoff:3.500A) Processing helix chain 'B' and resid 4807 through 4820 removed outlier: 3.674A pdb=" N ALA B4811 " --> pdb=" O PHE B4807 " (cutoff:3.500A) removed outlier: 4.603A pdb=" N HIS B4812 " --> pdb=" O PHE B4808 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N LEU B4813 " --> pdb=" O PHE B4809 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N LEU B4814 " --> pdb=" O ALA B4810 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ASP B4815 " --> pdb=" O ALA B4811 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N ILE B4816 " --> pdb=" O HIS B4812 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N ALA B4817 " --> pdb=" O LEU B4813 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N MET B4818 " --> pdb=" O LEU B4814 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N GLY B4819 " --> pdb=" O ASP B4815 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N VAL B4820 " --> pdb=" O ILE B4816 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 4807 through 4820' Processing helix chain 'B' and resid 4821 through 4834 removed outlier: 3.947A pdb=" N THR B4825 " --> pdb=" O LYS B4821 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N ILE B4826 " --> pdb=" O THR B4822 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N ASN B4833 " --> pdb=" O SER B4829 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N GLY B4834 " --> pdb=" O VAL B4830 " (cutoff:3.500A) Processing helix chain 'B' and resid 4835 through 4858 removed outlier: 4.119A pdb=" N MET B4839 " --> pdb=" O LYS B4835 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N THR B4840 " --> pdb=" O GLN B4836 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N VAL B4847 " --> pdb=" O LEU B4843 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N VAL B4853 " --> pdb=" O TYR B4849 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N VAL B4854 " --> pdb=" O LEU B4850 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N ALA B4855 " --> pdb=" O TYR B4851 " (cutoff:3.500A) Processing helix chain 'B' and resid 4878 through 4889 removed outlier: 3.762A pdb=" N CYS B4882 " --> pdb=" O ASP B4878 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N MET B4887 " --> pdb=" O TYR B4883 " (cutoff:3.500A) Processing helix chain 'B' and resid 4897 through 4902 removed outlier: 4.424A pdb=" N ILE B4901 " --> pdb=" O ILE B4897 " (cutoff:3.500A) removed outlier: 7.343A 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: 3.967A pdb=" N ILE B4918 " --> pdb=" O VAL B4914 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N VAL B4924 " --> pdb=" O PHE B4920 " (cutoff:3.500A) Processing helix chain 'B' and resid 4928 through 4957 removed outlier: 3.892A pdb=" N ILE B4936 " --> pdb=" O ILE B4932 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N LEU B4943 " --> pdb=" O ALA B4939 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N ARG B4944 " --> pdb=" O PHE B4940 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ASP B4945 " --> pdb=" O GLY B4941 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N MET B4954 " --> pdb=" O VAL B4950 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N GLU B4955 " --> pdb=" O LYS B4951 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N THR B4956 " --> pdb=" O GLU B4952 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LYS B4957 " --> pdb=" O ASP B4953 " (cutoff:3.500A) Processing helix chain 'B' and resid 4964 through 4970 removed outlier: 4.063A pdb=" N PHE B4968 " --> pdb=" O GLY B4964 " (cutoff:3.500A) removed outlier: 4.495A pdb=" N THR B4970 " --> pdb=" O ASP B4966 " (cutoff:3.500A) Processing helix chain 'B' and resid 4973 through 4981 removed outlier: 3.828A pdb=" N LEU B4980 " --> pdb=" O GLU B4976 " (cutoff:3.500A) Processing helix chain 'B' and resid 4986 through 4999 removed outlier: 3.596A pdb=" N PHE B4990 " --> pdb=" O ALA B4986 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ILE B4996 " --> pdb=" O LEU B4992 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N ASN B4997 " --> pdb=" O MET B4993 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N LYS B4998 " --> pdb=" O TYR B4994 " (cutoff:3.500A) removed outlier: 5.674A pdb=" N ASP B4999 " --> pdb=" O LEU B4995 " (cutoff:3.500A) Processing helix chain 'B' and resid 5004 through 5017 removed outlier: 4.217A pdb=" N TYR B5009 " --> pdb=" O GLY B5005 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N GLN B5015 " --> pdb=" O TRP B5011 " (cutoff:3.500A) Processing helix chain 'B' and resid 5027 through 5033 removed outlier: 5.486A pdb=" N GLN B5031 " --> pdb=" O CYS B5027 " (cutoff:3.500A) Processing helix chain 'B' and resid 54 through 59 Proline residue: B 59 - end of helix No H-bonds generated for 'chain 'B' and resid 54 through 59' Processing helix chain 'B' and resid 4685 through 4690 Processing helix chain 'E' and resid 61 through 66 removed outlier: 4.604A pdb=" N CYS E 65 " --> pdb=" O ASP E 61 " (cutoff:3.500A) removed outlier: 4.685A 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: 3.558A pdb=" N GLN E 79 " --> pdb=" O VAL E 75 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N ASN E 84 " --> pdb=" O GLU E 80 " (cutoff:3.500A) Processing helix chain 'E' and resid 249 through 254 removed outlier: 4.446A pdb=" N CYS E 253 " --> pdb=" O GLY E 249 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N THR E 254 " --> pdb=" O GLY E 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 249 through 254' Processing helix chain 'E' and resid 308 through 313 removed outlier: 5.989A pdb=" N THR E 312 " --> pdb=" O HIS E 308 " (cutoff:3.500A) removed outlier: 4.203A 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: 3.655A pdb=" N LEU E 369 " --> pdb=" O LYS E 365 " (cutoff:3.500A) Processing helix chain 'E' and resid 395 through 424 removed outlier: 4.463A pdb=" N GLN E 399 " --> pdb=" O GLN E 395 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N ARG E 402 " --> pdb=" O SER E 398 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ILE E 404 " --> pdb=" O ALA E 400 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N HIS E 405 " --> pdb=" O ALA E 401 " (cutoff:3.500A) removed outlier: 4.637A pdb=" N GLN E 413 " --> pdb=" O GLY E 409 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N PHE E 414 " --> pdb=" O LEU E 410 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N LYS E 416 " --> pdb=" O ASN E 412 " (cutoff:3.500A) removed outlier: 4.366A pdb=" N GLY E 417 " --> pdb=" O GLN E 413 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N LEU E 418 " --> pdb=" O PHE E 414 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ASP E 419 " --> pdb=" O ILE E 415 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N SER E 420 " --> pdb=" O LYS E 416 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N PHE E 421 " --> pdb=" O GLY E 417 " (cutoff:3.500A) removed outlier: 4.571A pdb=" N GLY E 423 " --> pdb=" O ASP E 419 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N LYS E 424 " --> pdb=" O SER E 420 " (cutoff:3.500A) Processing helix chain 'E' and resid 437 through 453 removed outlier: 4.723A pdb=" N VAL E 441 " --> pdb=" O PRO E 437 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N GLN E 446 " --> pdb=" O ILE E 442 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ASP E 447 " --> pdb=" O LEU E 443 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N LEU E 448 " --> pdb=" O SER E 444 " (cutoff:3.500A) Processing helix chain 'E' and resid 460 through 482 removed outlier: 3.767A pdb=" N SER E 466 " --> pdb=" O GLU E 462 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N LYS E 467 " --> pdb=" O GLU E 463 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N LEU E 468 " --> pdb=" O LYS E 464 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N ARG E 469 " --> pdb=" O GLN E 465 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N ARG E 474 " --> pdb=" O SER E 470 " (cutoff:3.500A) removed outlier: 4.617A pdb=" N PHE E 478 " --> pdb=" O ARG E 474 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N GLN E 479 " --> pdb=" O GLN E 475 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N GLU E 480 " --> pdb=" O SER E 476 " (cutoff:3.500A) removed outlier: 4.674A pdb=" N GLU E 481 " --> pdb=" O LEU E 477 " (cutoff:3.500A) removed outlier: 4.848A pdb=" N GLY E 482 " --> pdb=" O PHE E 478 " (cutoff:3.500A) Processing helix chain 'E' and resid 483 through 495 removed outlier: 4.478A pdb=" N VAL E 487 " --> pdb=" O MET E 483 " (cutoff:3.500A) Processing helix chain 'E' and resid 499 through 504 removed outlier: 6.155A pdb=" N PHE E 503 " --> pdb=" O THR E 499 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N ALA E 504 " --> pdb=" O ALA E 500 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 499 through 504' Processing helix chain 'E' and resid 508 through 531 removed outlier: 4.399A pdb=" N ALA E 512 " --> pdb=" O GLY E 508 " (cutoff:3.500A) removed outlier: 6.530A pdb=" N GLU E 513 " --> pdb=" O GLU E 509 " (cutoff:3.500A) removed outlier: 4.743A pdb=" N SER E 514 " --> pdb=" O GLU E 510 " (cutoff:3.500A) removed outlier: 4.527A pdb=" N LYS E 516 " --> pdb=" O ALA E 512 " (cutoff:3.500A) removed outlier: 5.688A pdb=" N GLU E 517 " --> pdb=" O GLU E 513 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N TYR E 523 " --> pdb=" O VAL E 519 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N LEU E 529 " --> pdb=" O LEU E 525 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N ILE E 530 " --> pdb=" O LEU E 526 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ARG E 531 " --> pdb=" O ALA E 527 " (cutoff:3.500A) Processing helix chain 'E' and resid 533 through 541 removed outlier: 4.674A pdb=" N CYS E 537 " --> pdb=" O ASN E 533 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N LEU E 539 " --> pdb=" O ALA E 535 " (cutoff:3.500A) removed outlier: 4.549A pdb=" N PHE E 540 " --> pdb=" O ASN E 536 " (cutoff:3.500A) removed outlier: 4.451A pdb=" N SER E 541 " --> pdb=" O CYS E 537 " (cutoff:3.500A) Processing helix chain 'E' and resid 543 through 551 removed outlier: 3.909A pdb=" N VAL E 548 " --> pdb=" O LEU E 544 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N SER E 549 " --> pdb=" O ASP E 545 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N LYS E 550 " --> pdb=" O TRP E 546 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N LEU E 551 " --> pdb=" O VAL E 547 " (cutoff:3.500A) Processing helix chain 'E' and resid 558 through 571 removed outlier: 4.230A pdb=" N GLU E 562 " --> pdb=" O SER E 558 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N TYR E 565 " --> pdb=" O LEU E 561 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N VAL E 567 " --> pdb=" O VAL E 563 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N ILE E 569 " --> pdb=" O TYR E 565 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N GLU E 570 " --> pdb=" O CYS E 566 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N SER E 571 " --> pdb=" O VAL E 567 " (cutoff:3.500A) Processing helix chain 'E' and resid 572 through 578 removed outlier: 3.539A pdb=" N ILE E 577 " --> pdb=" O GLU E 573 " (cutoff:3.500A) removed outlier: 4.203A pdb=" N ILE E 578 " --> pdb=" O VAL E 574 " (cutoff:3.500A) Processing helix chain 'E' and resid 579 through 594 removed outlier: 7.020A pdb=" N ILE E 583 " --> pdb=" O GLN E 579 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N LYS E 584 " --> pdb=" O GLU E 580 " (cutoff:3.500A) Processing helix chain 'E' and resid 596 through 609 removed outlier: 4.175A pdb=" N LEU E 600 " --> pdb=" O ASN E 596 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N LEU E 603 " --> pdb=" O VAL E 599 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N CYS E 607 " --> pdb=" O LEU E 603 " (cutoff:3.500A) removed outlier: 4.341A pdb=" N VAL E 608 " --> pdb=" O CYS E 604 " (cutoff:3.500A) removed outlier: 4.983A pdb=" N CYS E 609 " --> pdb=" O SER E 605 " (cutoff:3.500A) Processing helix chain 'E' and resid 614 through 625 removed outlier: 4.199A pdb=" N GLN E 618 " --> pdb=" O VAL E 614 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ASP E 619 " --> pdb=" O ARG E 615 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N THR E 622 " --> pdb=" O GLN E 618 " (cutoff:3.500A) Processing helix chain 'E' and resid 865 through 890 removed outlier: 3.786A pdb=" N ILE E 870 " --> pdb=" O HIS E 866 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N GLU E 872 " --> pdb=" O GLU E 868 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N LYS E 873 " --> pdb=" O ARG E 869 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N HIS E 879 " --> pdb=" O ALA E 875 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ARG E 886 " --> pdb=" O TRP E 882 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ILE E 887 " --> pdb=" O ALA E 883 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N GLN E 889 " --> pdb=" O THR E 885 " (cutoff:3.500A) Processing helix chain 'E' and resid 914 through 936 removed outlier: 3.709A pdb=" N ASN E 919 " --> pdb=" O GLU E 915 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N LEU E 922 " --> pdb=" O ARG E 918 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N ALA E 934 " --> pdb=" O LYS E 930 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N LEU E 935 " --> pdb=" O THR E 931 " (cutoff:3.500A) removed outlier: 4.846A pdb=" N GLY E 936 " --> pdb=" O LEU E 932 " (cutoff:3.500A) Processing helix chain 'E' and resid 944 through 950 removed outlier: 5.036A pdb=" N ASP E 948 " --> pdb=" O GLU E 944 " (cutoff:3.500A) Processing helix chain 'E' and resid 956 through 961 removed outlier: 3.753A pdb=" N MET E 960 " --> pdb=" O PRO E 956 " (cutoff:3.500A) removed outlier: 5.343A pdb=" N MET E 961 " --> pdb=" O LYS E 957 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 956 through 961' Processing helix chain 'E' and resid 979 through 1001 removed outlier: 5.106A pdb=" N THR E 983 " --> pdb=" O PRO E 979 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N LEU E 984 " --> pdb=" O ALA E 980 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N ASP E 986 " --> pdb=" O THR E 982 " (cutoff:3.500A) Processing helix chain 'E' and resid 1028 through 1050 removed outlier: 3.526A pdb=" N LYS E1032 " --> pdb=" O ASP E1028 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N GLN E1041 " --> pdb=" O ASP E1037 " (cutoff:3.500A) removed outlier: 4.795A pdb=" N ALA E1042 " --> pdb=" O SER E1038 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N VAL E1043 " --> pdb=" O LEU E1039 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N ARG E1044 " --> pdb=" O CYS E1040 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N THR E1045 " --> pdb=" O GLN E1041 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N GLY E1048 " --> pdb=" O ARG E1044 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N TYR E1049 " --> pdb=" O THR E1045 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N GLY E1050 " --> pdb=" O LEU E1046 " (cutoff:3.500A) Processing helix chain 'E' and resid 1207 through 1212 removed outlier: 3.519A pdb=" N LEU E1211 " --> pdb=" O ASP E1207 " (cutoff:3.500A) removed outlier: 5.616A pdb=" N ARG E1212 " --> pdb=" O VAL E1208 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 1207 through 1212' Processing helix chain 'E' and resid 1574 through 1580 removed outlier: 4.393A pdb=" N ALA E1578 " --> pdb=" O PRO E1574 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N MET E1579 " --> pdb=" O LEU E1575 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N PHE E1580 " --> pdb=" O SER E1576 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 1574 through 1580' Processing helix chain 'E' and resid 1651 through 1657 removed outlier: 5.028A pdb=" N GLU E1655 " --> pdb=" O LEU E1651 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N LEU E1657 " --> pdb=" O LEU E1653 " (cutoff:3.500A) Processing helix chain 'E' and resid 1658 through 1675 removed outlier: 3.530A pdb=" N HIS E1665 " --> pdb=" O ARG E1661 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N TYR E1670 " --> pdb=" O THR E1666 " (cutoff:3.500A) removed outlier: 4.404A pdb=" N ARG E1671 " --> pdb=" O LEU E1667 " (cutoff:3.500A) Processing helix chain 'E' and resid 1678 through 1690 removed outlier: 4.220A pdb=" N ALA E1684 " --> pdb=" O ARG E1680 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N CYS E1686 " --> pdb=" O ALA E1682 " (cutoff:3.500A) removed outlier: 4.963A pdb=" N SER E1687 " --> pdb=" O HIS E1683 " (cutoff:3.500A) removed outlier: 5.276A pdb=" N HIS E1688 " --> pdb=" O ALA E1684 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N VAL E1689 " --> pdb=" O LEU E1685 " (cutoff:3.500A) Processing helix chain 'E' and resid 1691 through 1701 removed outlier: 4.309A pdb=" N LEU E1695 " --> pdb=" O GLN E1691 " (cutoff:3.500A) removed outlier: 4.217A pdb=" N LEU E1698 " --> pdb=" O LEU E1694 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N GLU E1699 " --> pdb=" O LEU E1695 " (cutoff:3.500A) removed outlier: 5.987A pdb=" N ALA E1701 " --> pdb=" O ALA E1697 " (cutoff:3.500A) Processing helix chain 'E' and resid 1707 through 1724 removed outlier: 4.020A pdb=" N TYR E1711 " --> pdb=" O LEU E1707 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N TYR E1712 " --> pdb=" O ARG E1708 " (cutoff:3.500A) removed outlier: 4.678A pdb=" N ASP E1713 " --> pdb=" O ALA E1709 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N LEU E1714 " --> pdb=" O GLY E1710 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N ILE E1716 " --> pdb=" O TYR E1712 " (cutoff:3.500A) removed outlier: 4.989A pdb=" N GLU E1721 " --> pdb=" O SER E1717 " (cutoff:3.500A) removed outlier: 6.167A pdb=" N SER E1722 " --> pdb=" O ILE E1718 " (cutoff:3.500A) removed outlier: 4.864A pdb=" N ALA E1723 " --> pdb=" O HIS E1719 " (cutoff:3.500A) Processing helix chain 'E' and resid 1725 through 1732 removed outlier: 3.881A pdb=" N MET E1730 " --> pdb=" O SER E1726 " (cutoff:3.500A) removed outlier: 4.668A pdb=" N SER E1732 " --> pdb=" O ARG E1728 " (cutoff:3.500A) Processing helix chain 'E' and resid 1739 through 1745 removed outlier: 3.996A pdb=" N ILE E1745 " --> pdb=" O GLU E1741 " (cutoff:3.500A) Processing helix chain 'E' and resid 1754 through 1759 removed outlier: 3.974A pdb=" N ARG E1759 " --> pdb=" O GLY E1755 " (cutoff:3.500A) Processing helix chain 'E' and resid 1803 through 1825 removed outlier: 3.511A pdb=" N LEU E1812 " --> pdb=" O ARG E1808 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N MET E1814 " --> pdb=" O LYS E1810 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU E1815 " --> pdb=" O ALA E1811 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N GLY E1816 " --> pdb=" O LEU E1812 " (cutoff:3.500A) removed outlier: 4.182A pdb=" N GLN E1824 " --> pdb=" O ARG E1820 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N HIS E1825 " --> pdb=" O ASP E1821 " (cutoff:3.500A) Processing helix chain 'E' and resid 1833 through 1852 Proline residue: E1840 - end of helix removed outlier: 4.555A pdb=" N LYS E1843 " --> pdb=" O VAL E1839 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N GLY E1852 " --> pdb=" O LEU E1848 " (cutoff:3.500A) Processing helix chain 'E' and resid 1855 through 1866 removed outlier: 3.680A pdb=" N LYS E1864 " --> pdb=" O LYS E1860 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N MET E1865 " --> pdb=" O GLN E1861 " (cutoff:3.500A) removed outlier: 4.937A pdb=" N ILE E1866 " --> pdb=" O ILE E1862 " (cutoff:3.500A) Processing helix chain 'E' and resid 1934 through 1982 removed outlier: 3.599A pdb=" N GLN E1938 " --> pdb=" O SER E1934 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N TYR E1945 " --> pdb=" O ASN E1941 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N PHE E1946 " --> pdb=" O LEU E1942 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ASP E1948 " --> pdb=" O GLU E1944 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N GLU E1963 " --> pdb=" O ALA E1959 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ARG E1964 " --> pdb=" O ALA E1960 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N VAL E1966 " --> pdb=" O ALA E1962 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N LYS E1968 " --> pdb=" O ARG E1964 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ALA E1971 " --> pdb=" O ASP E1967 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N ASN E1972 " --> pdb=" O LYS E1968 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ALA E1978 " --> pdb=" O ARG E1974 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LEU E1980 " --> pdb=" O ARG E1976 " (cutoff:3.500A) Processing helix chain 'E' and resid 1987 through 2000 removed outlier: 3.628A pdb=" N THR E1991 " --> pdb=" O SER E1987 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALA E1992 " --> pdb=" O ALA E1988 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ARG E1994 " --> pdb=" O GLU E1990 " (cutoff:3.500A) removed outlier: 4.466A pdb=" N THR E1995 " --> pdb=" O THR E1991 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ARG E1996 " --> pdb=" O ALA E1992 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N GLU E1997 " --> pdb=" O ARG E1993 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N PHE E1998 " --> pdb=" O ARG E1994 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N SER E2000 " --> pdb=" O ARG E1996 " (cutoff:3.500A) Processing helix chain 'E' and resid 2001 through 2015 removed outlier: 3.648A pdb=" N ILE E2006 " --> pdb=" O PRO E2002 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ASN E2007 " --> pdb=" O GLN E2003 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N HIS E2011 " --> pdb=" O ASN E2007 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N PHE E2012 " --> pdb=" O MET E2008 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N LYS E2013 " --> pdb=" O LEU E2009 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP E2014 " --> pdb=" O LEU E2010 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N GLU E2015 " --> pdb=" O HIS E2011 " (cutoff:3.500A) Processing helix chain 'E' and resid 2024 through 2043 removed outlier: 3.962A pdb=" N ARG E2028 " --> pdb=" O PRO E2024 " (cutoff:3.500A) removed outlier: 4.515A pdb=" N GLN E2029 " --> pdb=" O GLU E2025 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N ASP E2030 " --> pdb=" O ASP E2026 " (cutoff:3.500A) removed outlier: 4.378A pdb=" N LEU E2031 " --> pdb=" O ILE E2027 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N GLN E2032 " --> pdb=" O ARG E2028 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LEU E2039 " --> pdb=" O HIS E2035 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N GLY E2043 " --> pdb=" O LEU E2039 " (cutoff:3.500A) Processing helix chain 'E' and resid 2093 through 2109 removed outlier: 4.358A pdb=" N VAL E2103 " --> pdb=" O SER E2099 " (cutoff:3.500A) removed outlier: 4.458A pdb=" N ASP E2109 " --> pdb=" O TRP E2105 " (cutoff:3.500A) Processing helix chain 'E' and resid 2113 through 2130 removed outlier: 3.953A pdb=" N VAL E2117 " --> pdb=" O SER E2113 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N ARG E2126 " --> pdb=" O SER E2122 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLN E2127 " --> pdb=" O LEU E2123 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N TYR E2128 " --> pdb=" O LEU E2124 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ASP E2129 " --> pdb=" O HIS E2125 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N GLY E2130 " --> pdb=" O ARG E2126 " (cutoff:3.500A) Processing helix chain 'E' and resid 2131 through 2139 Proline residue: E2139 - end of helix Processing helix chain 'E' and resid 2148 through 2169 removed outlier: 3.503A pdb=" N THR E2152 " --> pdb=" O SER E2148 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N SER E2154 " --> pdb=" O GLU E2150 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLY E2160 " --> pdb=" O LEU E2156 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N GLN E2161 " --> pdb=" O GLU E2157 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N LEU E2165 " --> pdb=" O GLN E2161 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N LEU E2166 " --> pdb=" O ILE E2162 " (cutoff:3.500A) removed outlier: 4.451A pdb=" N ILE E2167 " --> pdb=" O ARG E2163 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N VAL E2168 " --> pdb=" O SER E2164 " (cutoff:3.500A) removed outlier: 5.678A pdb=" N GLN E2169 " --> pdb=" O LEU E2165 " (cutoff:3.500A) Processing helix chain 'E' and resid 2171 through 2189 removed outlier: 3.709A pdb=" N LEU E2177 " --> pdb=" O GLN E2173 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N MET E2178 " --> pdb=" O GLU E2174 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N ASN E2187 " --> pdb=" O GLY E2183 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N ASN E2188 " --> pdb=" O ASN E2184 " (cutoff:3.500A) removed outlier: 5.492A 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: 3.709A pdb=" N ALA E2200 " --> pdb=" O ASN E2196 " (cutoff:3.500A) Processing helix chain 'E' and resid 2203 through 2216 removed outlier: 3.590A pdb=" N VAL E2207 " --> pdb=" O MET E2203 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N ASN E2213 " --> pdb=" O GLU E2209 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N VAL E2214 " --> pdb=" O VAL E2210 " (cutoff:3.500A) Processing helix chain 'E' and resid 2225 through 2243 removed outlier: 4.386A pdb=" N VAL E2229 " --> pdb=" O PHE E2225 " (cutoff:3.500A) removed outlier: 6.084A pdb=" N THR E2230 " --> pdb=" O PRO E2226 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N SER E2231 " --> pdb=" O LYS E2227 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N CYS E2237 " --> pdb=" O CYS E2233 " (cutoff:3.500A) removed outlier: 4.141A pdb=" N TYR E2238 " --> pdb=" O ARG E2234 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N PHE E2239 " --> pdb=" O PHE E2235 " (cutoff:3.500A) removed outlier: 5.302A pdb=" N SER E2243 " --> pdb=" O PHE E2239 " (cutoff:3.500A) Processing helix chain 'E' and resid 2244 through 2255 removed outlier: 5.195A pdb=" N ARG E2248 " --> pdb=" O ARG E2244 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N ASP E2252 " --> pdb=" O ARG E2248 " (cutoff:3.500A) removed outlier: 4.551A pdb=" N HIS E2253 " --> pdb=" O SER E2249 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU E2254 " --> pdb=" O MET E2250 " (cutoff:3.500A) removed outlier: 5.231A pdb=" N SER E2255 " --> pdb=" O PHE E2251 " (cutoff:3.500A) Processing helix chain 'E' and resid 2256 through 2265 removed outlier: 3.940A pdb=" N ASN E2260 " --> pdb=" O TYR E2256 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N GLY E2262 " --> pdb=" O LEU E2258 " (cutoff:3.500A) removed outlier: 5.068A pdb=" N ILE E2263 " --> pdb=" O GLU E2259 " (cutoff:3.500A) removed outlier: 4.400A pdb=" N GLY E2264 " --> pdb=" O ASN E2260 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N LEU E2265 " --> pdb=" O SER E2261 " (cutoff:3.500A) Processing helix chain 'E' and resid 2271 through 2282 removed outlier: 3.765A pdb=" N ALA E2276 " --> pdb=" O PRO E2272 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N VAL E2280 " --> pdb=" O ALA E2276 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N ILE E2281 " --> pdb=" O ALA E2277 " (cutoff:3.500A) removed outlier: 5.269A pdb=" N ASP E2282 " --> pdb=" O ALA E2278 " (cutoff:3.500A) Processing helix chain 'E' and resid 2283 through 2290 removed outlier: 6.033A pdb=" N ALA E2287 " --> pdb=" O ASN E2283 " (cutoff:3.500A) removed outlier: 5.261A pdb=" N LEU E2288 " --> pdb=" O ASN E2284 " (cutoff:3.500A) removed outlier: 4.361A pdb=" N ALA E2289 " --> pdb=" O GLU E2285 " (cutoff:3.500A) Processing helix chain 'E' and resid 2291 through 2308 removed outlier: 5.808A pdb=" N LEU E2295 " --> pdb=" O GLN E2291 " (cutoff:3.500A) removed outlier: 4.904A pdb=" N GLU E2296 " --> pdb=" O GLU E2292 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N LYS E2297 " --> pdb=" O GLN E2293 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N VAL E2299 " --> pdb=" O LEU E2295 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLY E2306 " --> pdb=" O LEU E2302 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N LEU E2307 " --> pdb=" O ALA E2303 " (cutoff:3.500A) Processing helix chain 'E' and resid 2310 through 2317 removed outlier: 4.183A pdb=" N ALA E2315 " --> pdb=" O PRO E2311 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N LYS E2316 " --> pdb=" O MET E2312 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N GLY E2317 " --> pdb=" O LEU E2313 " (cutoff:3.500A) Processing helix chain 'E' and resid 2324 through 2340 removed outlier: 4.376A pdb=" N GLU E2329 " --> pdb=" O PRO E2325 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N TYR E2331 " --> pdb=" O GLY E2327 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N LEU E2332 " --> pdb=" O GLY E2328 " (cutoff:3.500A) removed outlier: 5.032A pdb=" N ASP E2333 " --> pdb=" O GLU E2329 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N PHE E2334 " --> pdb=" O ARG E2330 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N LEU E2335 " --> pdb=" O TYR E2331 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ARG E2336 " --> pdb=" O LEU E2332 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N ALA E2338 " --> pdb=" O PHE E2334 " (cutoff:3.500A) removed outlier: 4.862A pdb=" N VAL E2339 " --> pdb=" O LEU E2335 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N PHE E2340 " --> pdb=" O ARG E2336 " (cutoff:3.500A) Processing helix chain 'E' and resid 2346 through 2361 removed outlier: 3.816A pdb=" N ALA E2350 " --> pdb=" O VAL E2346 " (cutoff:3.500A) removed outlier: 4.840A pdb=" N VAL E2352 " --> pdb=" O GLU E2348 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N VAL E2353 " --> pdb=" O ASN E2349 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N LEU E2356 " --> pdb=" O VAL E2352 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N ARG E2359 " --> pdb=" O ARG E2355 " (cutoff:3.500A) removed outlier: 3.701A 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: 3.777A pdb=" N GLY E2370 " --> pdb=" O PRO E2366 " (cutoff:3.500A) Processing helix chain 'E' and resid 2375 through 2390 removed outlier: 3.964A 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: 3.717A pdb=" N ALA E2421 " --> pdb=" O HIS E2417 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N PHE E2425 " --> pdb=" O ALA E2421 " (cutoff:3.500A) Processing helix chain 'E' and resid 2440 through 2447 removed outlier: 4.256A pdb=" N ALA E2445 " --> pdb=" O HIS E2441 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N GLY E2446 " --> pdb=" O LEU E2442 " (cutoff:3.500A) Processing helix chain 'E' and resid 2448 through 2462 removed outlier: 3.684A pdb=" N ARG E2452 " --> pdb=" O GLY E2448 " (cutoff:3.500A) removed outlier: 3.926A 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: 6.671A pdb=" N VAL E2467 " --> pdb=" O LEU E2463 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N GLY E2468 " --> pdb=" O ASP E2464 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ILE E2469 " --> pdb=" O ASP E2465 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LEU E2472 " --> pdb=" O GLY E2468 " (cutoff:3.500A) Proline residue: E2473 - end of helix Processing helix chain 'E' and resid 2741 through 2746 removed outlier: 4.615A pdb=" N VAL E2745 " --> pdb=" O GLU E2741 " (cutoff:3.500A) removed outlier: 5.570A pdb=" N ILE E2746 " --> pdb=" O THR E2742 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 2741 through 2746' Processing helix chain 'E' and resid 2748 through 2774 removed outlier: 4.358A pdb=" N SER E2753 " --> pdb=" O GLU E2749 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N PHE E2754 " --> pdb=" O LYS E2750 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ASN E2756 " --> pdb=" O ASP E2752 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N PHE E2768 " --> pdb=" O GLU E2764 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ASP E2769 " --> pdb=" O LYS E2765 " (cutoff:3.500A) Processing helix chain 'E' and resid 2798 through 2807 removed outlier: 4.652A pdb=" N GLU E2803 " --> pdb=" O GLU E2799 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ILE E2804 " --> pdb=" O LYS E2800 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N TYR E2805 " --> pdb=" O ASP E2801 " (cutoff:3.500A) removed outlier: 4.284A pdb=" N TRP E2807 " --> pdb=" O GLU E2803 " (cutoff:3.500A) Processing helix chain 'E' and resid 2808 through 2820 removed outlier: 5.045A pdb=" N SER E2812 " --> pdb=" O PRO E2808 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N ALA E2815 " --> pdb=" O GLU E2811 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N MET E2816 " --> pdb=" O SER E2812 " (cutoff:3.500A) Processing helix chain 'E' and resid 2868 through 2898 removed outlier: 4.139A pdb=" N MET E2874 " --> pdb=" O GLU E2870 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N TRP E2886 " --> pdb=" O TYR E2882 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N LEU E2894 " --> pdb=" O LYS E2890 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N LYS E2897 " --> pdb=" O GLU E2893 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N GLY E2898 " --> pdb=" O LEU E2894 " (cutoff:3.500A) Processing helix chain 'E' and resid 2912 through 2934 removed outlier: 3.801A pdb=" N LYS E2916 " --> pdb=" O THR E2912 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N ALA E2917 " --> pdb=" O ALA E2913 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ARG E2918 " --> pdb=" O LYS E2914 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP E2919 " --> pdb=" O GLU E2915 " (cutoff:3.500A) removed outlier: 4.787A pdb=" N ARG E2920 " --> pdb=" O LYS E2916 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N GLU E2921 " --> pdb=" O ALA E2917 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N LEU E2926 " --> pdb=" O LYS E2922 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N MET E2932 " --> pdb=" O LYS E2928 " (cutoff:3.500A) removed outlier: 4.904A pdb=" N ASN E2933 " --> pdb=" O PHE E2929 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N GLY E2934 " --> pdb=" O LEU E2930 " (cutoff:3.500A) Processing helix chain 'E' and resid 3645 through 3657 removed outlier: 3.530A pdb=" N GLU E3655 " --> pdb=" O ASN E3651 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N TYR E3657 " --> pdb=" O PHE E3653 " (cutoff:3.500A) Processing helix chain 'E' and resid 3667 through 3683 removed outlier: 3.997A pdb=" N ASP E3671 " --> pdb=" O HIS E3667 " (cutoff:3.500A) removed outlier: 4.940A pdb=" N ARG E3672 " --> pdb=" O SER E3668 " (cutoff:3.500A) removed outlier: 4.543A pdb=" N MET E3673 " --> pdb=" O PHE E3669 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ILE E3674 " --> pdb=" O GLU E3670 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ASP E3675 " --> pdb=" O ASP E3671 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N ASP E3676 " --> pdb=" O ARG E3672 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N LEU E3677 " --> pdb=" O MET E3673 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N GLY E3681 " --> pdb=" O LEU E3677 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N GLU E3682 " --> pdb=" O SER E3678 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N GLN E3683 " --> pdb=" O LYS E3679 " (cutoff:3.500A) Processing helix chain 'E' and resid 3696 through 3712 removed outlier: 3.548A pdb=" N LEU E3710 " --> pdb=" O SER E3706 " (cutoff:3.500A) removed outlier: 5.492A pdb=" N GLU E3712 " --> pdb=" O THR E3708 " (cutoff:3.500A) Processing helix chain 'E' and resid 3719 through 3741 removed outlier: 3.539A pdb=" N TYR E3725 " --> pdb=" O LEU E3721 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ASP E3727 " --> pdb=" O MET E3723 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N SER E3732 " --> pdb=" O ILE E3728 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N CYS E3733 " --> pdb=" O MET E3729 " (cutoff:3.500A) removed outlier: 4.519A pdb=" N GLU E3736 " --> pdb=" O SER E3732 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N GLU E3737 " --> pdb=" O CYS E3733 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N GLY E3739 " --> pdb=" O LEU E3735 " (cutoff:3.500A) removed outlier: 4.866A pdb=" N GLU E3740 " --> pdb=" O GLU E3736 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ASN E3741 " --> pdb=" O GLU E3737 " (cutoff:3.500A) Processing helix chain 'E' and resid 3752 through 3771 removed outlier: 3.516A pdb=" N LEU E3763 " --> pdb=" O GLU E3759 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N TYR E3765 " --> pdb=" O GLN E3761 " (cutoff:3.500A) removed outlier: 4.362A pdb=" N GLN E3766 " --> pdb=" O ARG E3762 " (cutoff:3.500A) removed outlier: 4.518A pdb=" N GLN E3767 " --> pdb=" O LEU E3763 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N SER E3768 " --> pdb=" O LEU E3764 " (cutoff:3.500A) Processing helix chain 'E' and resid 3772 through 3787 removed outlier: 5.030A pdb=" N GLU E3777 " --> pdb=" O ARG E3773 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N MET E3778 " --> pdb=" O GLY E3774 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N VAL E3779 " --> pdb=" O ALA E3775 " (cutoff:3.500A) removed outlier: 4.615A pdb=" N LEU E3780 " --> pdb=" O ALA E3776 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N GLN E3781 " --> pdb=" O GLU E3777 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N ILE E3783 " --> pdb=" O VAL E3779 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N CYS E3786 " --> pdb=" O MET E3782 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N LYS E3787 " --> pdb=" O ILE E3783 " (cutoff:3.500A) Processing helix chain 'E' and resid 3791 through 3806 removed outlier: 4.017A pdb=" N LYS E3799 " --> pdb=" O SER E3795 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N LEU E3800 " --> pdb=" O SER E3796 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N SER E3803 " --> pdb=" O LYS E3799 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N LEU E3805 " --> pdb=" O GLY E3801 " (cutoff:3.500A) Processing helix chain 'E' and resid 3809 through 3824 Processing helix chain 'E' and resid 3826 through 3839 removed outlier: 7.121A pdb=" N GLN E3830 " --> pdb=" O VAL E3826 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N SER E3831 " --> pdb=" O GLY E3827 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N CYS E3839 " --> pdb=" O LEU E3835 " (cutoff:3.500A) Processing helix chain 'E' and resid 3843 through 3857 removed outlier: 3.883A pdb=" N ARG E3849 " --> pdb=" O ASN E3845 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N GLN E3850 " --> pdb=" O ALA E3846 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N LYS E3852 " --> pdb=" O GLU E3848 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N GLY E3855 " --> pdb=" O ASN E3851 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLY E3857 " --> pdb=" O ALA E3853 " (cutoff:3.500A) Processing helix chain 'E' and resid 3864 through 3869 removed outlier: 5.021A pdb=" N ARG E3868 " --> pdb=" O THR E3864 " (cutoff:3.500A) removed outlier: 5.905A pdb=" N GLN E3869 " --> pdb=" O VAL E3865 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 3864 through 3869' Processing helix chain 'E' and resid 3880 through 3893 removed outlier: 4.370A pdb=" N CYS E3892 " --> pdb=" O LEU E3888 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N GLU E3893 " --> pdb=" O GLN E3889 " (cutoff:3.500A) Processing helix chain 'E' and resid 3896 through 3905 removed outlier: 5.765A pdb=" N GLN E3900 " --> pdb=" O ASN E3896 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N ASN E3901 " --> pdb=" O ASN E3897 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ARG E3904 " --> pdb=" O GLN E3900 " (cutoff:3.500A) Processing helix chain 'E' and resid 3914 through 3939 removed outlier: 3.813A pdb=" N CYS E3918 " --> pdb=" O ASN E3914 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ARG E3925 " --> pdb=" O ASP E3921 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N SER E3929 " --> pdb=" O ARG E3925 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N TRP E3935 " --> pdb=" O SER E3931 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N TYR E3936 " --> pdb=" O ASP E3932 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N TYR E3937 " --> pdb=" O PHE E3933 " (cutoff:3.500A) removed outlier: 4.732A pdb=" N GLY E3939 " --> pdb=" O TRP E3935 " (cutoff:3.500A) Processing helix chain 'E' and resid 3944 through 3970 removed outlier: 3.920A pdb=" N LYS E3953 " --> pdb=" O ARG E3949 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N ALA E3954 " --> pdb=" O ASN E3950 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N GLN E3960 " --> pdb=" O SER E3956 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N TYR E3968 " --> pdb=" O SER E3964 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N ILE E3969 " --> pdb=" O LEU E3965 " (cutoff:3.500A) Processing helix chain 'E' and resid 3973 through 3984 removed outlier: 3.546A pdb=" N HIS E3982 " --> pdb=" O GLN E3978 " (cutoff:3.500A) removed outlier: 5.004A pdb=" N ARG E3984 " --> pdb=" O LEU E3980 " (cutoff:3.500A) Processing helix chain 'E' and resid 3985 through 4004 removed outlier: 3.771A pdb=" N VAL E3990 " --> pdb=" O TRP E3986 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N GLY E3991 " --> pdb=" O ASP E3987 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N PHE E3992 " --> pdb=" O ALA E3988 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N LEU E3993 " --> pdb=" O VAL E3989 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N HIS E3998 " --> pdb=" O HIS E3994 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N MET E4000 " --> pdb=" O PHE E3996 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N MET E4001 " --> pdb=" O ALA E3997 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N ALA E4004 " --> pdb=" O MET E4000 " (cutoff:3.500A) Processing helix chain 'E' and resid 4009 through 4032 removed outlier: 3.551A pdb=" N ASP E4018 " --> pdb=" O LYS E4014 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N LYS E4021 " --> pdb=" O LEU E4017 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N MET E4026 " --> pdb=" O ASP E4022 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N LEU E4031 " --> pdb=" O LEU E4027 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N GLU E4032 " --> pdb=" O LEU E4028 " (cutoff:3.500A) Processing helix chain 'E' and resid 4038 through 4052 removed outlier: 6.018A pdb=" N ARG E4042 " --> pdb=" O GLY E4038 " (cutoff:3.500A) removed outlier: 4.278A pdb=" N GLN E4043 " --> pdb=" O MET E4039 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N ASP E4046 " --> pdb=" O ARG E4042 " (cutoff:3.500A) Processing helix chain 'E' and resid 4053 through 4072 removed outlier: 3.547A pdb=" N PHE E4061 " --> pdb=" O MET E4057 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N PHE E4065 " --> pdb=" O PHE E4061 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N LYS E4067 " --> pdb=" O ASP E4063 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N LYS E4069 " --> pdb=" O PHE E4065 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N ASP E4070 " --> pdb=" O LEU E4066 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N VAL E4072 " --> pdb=" O LEU E4068 " (cutoff:3.500A) Processing helix chain 'E' and resid 4074 through 4082 removed outlier: 4.815A pdb=" N TYR E4080 " --> pdb=" O ALA E4076 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N VAL E4081 " --> pdb=" O PHE E4077 " (cutoff:3.500A) removed outlier: 6.066A pdb=" N THR E4082 " --> pdb=" O GLN E4078 " (cutoff:3.500A) Processing helix chain 'E' and resid 4089 through 4101 removed outlier: 4.199A pdb=" N PHE E4093 " --> pdb=" O SER E4089 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N MET E4097 " --> pdb=" O PHE E4093 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N ASP E4098 " --> pdb=" O GLN E4094 " (cutoff:3.500A) removed outlier: 4.986A pdb=" N LYS E4101 " --> pdb=" O MET E4097 " (cutoff:3.500A) Processing helix chain 'E' and resid 4104 through 4116 removed outlier: 4.855A pdb=" N GLU E4116 " --> pdb=" O LEU E4112 " (cutoff:3.500A) Processing helix chain 'E' and resid 4124 through 4137 removed outlier: 3.734A pdb=" N ASN E4130 " --> pdb=" O GLU E4126 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N PHE E4132 " --> pdb=" O PHE E4128 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N GLN E4133 " --> pdb=" O ALA E4129 " (cutoff:3.500A) removed outlier: 4.705A pdb=" N GLU E4134 " --> pdb=" O ASN E4130 " (cutoff:3.500A) Proline residue: E4135 - end of helix Processing helix chain 'E' and resid 4138 through 4155 removed outlier: 3.523A pdb=" N SER E4151 " --> pdb=" O LEU E4147 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLU E4152 " --> pdb=" O THR E4148 " (cutoff:3.500A) Proline residue: E4155 - end of helix Processing helix chain 'E' and resid 4157 through 4168 removed outlier: 3.933A pdb=" N PHE E4163 " --> pdb=" O ARG E4159 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N LEU E4164 " --> pdb=" O LEU E4160 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N GLU E4165 " --> pdb=" O ARG E4161 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N GLU E4168 " --> pdb=" O LEU E4164 " (cutoff:3.500A) Processing helix chain 'E' and resid 4169 through 4175 Processing helix chain 'E' and resid 4198 through 4207 removed outlier: 3.661A pdb=" N GLU E4206 " --> pdb=" O ARG E4202 " (cutoff:3.500A) removed outlier: 4.437A pdb=" N MET E4207 " --> pdb=" O ALA E4203 " (cutoff:3.500A) Processing helix chain 'E' and resid 4208 through 4225 removed outlier: 3.744A pdb=" N VAL E4222 " --> pdb=" O ILE E4218 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ASN E4223 " --> pdb=" O PHE E4219 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N GLY E4225 " --> pdb=" O VAL E4221 " (cutoff:3.500A) Processing helix chain 'E' and resid 4227 through 4252 removed outlier: 4.659A pdb=" N MET E4231 " --> pdb=" O GLU E4227 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N VAL E4235 " --> pdb=" O MET E4231 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N PHE E4243 " --> pdb=" O GLU E4239 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ALA E4249 " --> pdb=" O MET E4245 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N GLN E4250 " --> pdb=" O GLN E4246 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N ILE E4251 " --> pdb=" O ILE E4247 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N SER E4252 " --> pdb=" O ALA E4248 " (cutoff:3.500A) Processing helix chain 'E' and resid 4541 through 4559 removed outlier: 5.001A pdb=" N GLU E4545 " --> pdb=" O TRP E4541 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N VAL E4546 " --> pdb=" O GLY E4542 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N GLN E4547 " --> pdb=" O GLU E4543 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ARG E4548 " --> pdb=" O LEU E4544 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N VAL E4549 " --> pdb=" O GLU E4545 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N TYR E4554 " --> pdb=" O LYS E4550 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N ASN E4558 " --> pdb=" O TYR E4554 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N PHE E4559 " --> pdb=" O LEU E4555 " (cutoff:3.500A) Processing helix chain 'E' and resid 4560 through 4580 removed outlier: 3.513A pdb=" N ALA E4570 " --> pdb=" O ALA E4566 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N PHE E4571 " --> pdb=" O LEU E4567 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N ALA E4572 " --> pdb=" O PHE E4568 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ASN E4574 " --> pdb=" O ALA E4570 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N LEU E4577 " --> pdb=" O ILE E4573 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N LEU E4578 " --> pdb=" O ASN E4574 " (cutoff:3.500A) removed outlier: 4.940A pdb=" N PHE E4579 " --> pdb=" O PHE E4575 " (cutoff:3.500A) removed outlier: 4.843A pdb=" N TYR E4580 " --> pdb=" O ILE E4576 " (cutoff:3.500A) Processing helix chain 'E' and resid 4640 through 4683 removed outlier: 4.809A pdb=" N TRP E4644 " --> pdb=" O GLU E4640 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N LEU E4648 " --> pdb=" O TRP E4644 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N LEU E4649 " --> pdb=" O CYS E4645 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ILE E4658 " --> pdb=" O ALA E4654 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N ILE E4659 " --> pdb=" O PHE E4655 " (cutoff:3.500A) removed outlier: 4.689A pdb=" N VAL E4666 " --> pdb=" O ASN E4662 " (cutoff:3.500A) Proline residue: E4667 - end of helix removed outlier: 5.381A pdb=" N ILE E4670 " --> pdb=" O VAL E4666 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N GLU E4676 " --> pdb=" O LYS E4672 " (cutoff:3.500A) Processing helix chain 'E' and resid 4696 through 4707 removed outlier: 3.930A pdb=" N GLN E4700 " --> pdb=" O ASP E4696 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ASP E4702 " --> pdb=" O LYS E4698 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N ARG E4703 " --> pdb=" O GLY E4699 " (cutoff:3.500A) removed outlier: 4.939A pdb=" N LEU E4704 " --> pdb=" O GLN E4700 " (cutoff:3.500A) removed outlier: 4.653A pdb=" N VAL E4705 " --> pdb=" O TRP E4701 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N LEU E4706 " --> pdb=" O ASP E4702 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N ASN E4707 " --> pdb=" O ARG E4703 " (cutoff:3.500A) Processing helix chain 'E' and resid 4719 through 4733 removed outlier: 3.669A pdb=" N LYS E4723 " --> pdb=" O PHE E4719 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N LEU E4725 " --> pdb=" O LYS E4721 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N GLY E4729 " --> pdb=" O LEU E4725 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N ASP E4730 " --> pdb=" O ASP E4726 " (cutoff:3.500A) removed outlier: 5.190A pdb=" N ILE E4731 " --> pdb=" O LYS E4727 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N PHE E4732 " --> pdb=" O HIS E4728 " (cutoff:3.500A) removed outlier: 4.622A pdb=" N GLY E4733 " --> pdb=" O GLY E4729 " (cutoff:3.500A) Processing helix chain 'E' and resid 4734 through 4742 removed outlier: 5.240A pdb=" N GLY E4742 " --> pdb=" O ALA E4738 " (cutoff:3.500A) Processing helix chain 'E' and resid 4746 through 4753 removed outlier: 5.738A pdb=" N THR E4751 " --> pdb=" O SER E4747 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ALA E4752 " --> pdb=" O LEU E4748 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N HIS E4753 " --> pdb=" O GLU E4749 " (cutoff:3.500A) Processing helix chain 'E' and resid 4772 through 4787 removed outlier: 5.668A pdb=" N ASN E4787 " --> pdb=" O ILE E4783 " (cutoff:3.500A) Processing helix chain 'E' and resid 4788 through 4805 removed outlier: 3.517A pdb=" N MET E4798 " --> pdb=" O TRP E4794 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N SER E4799 " --> pdb=" O TYR E4795 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N HIS E4803 " --> pdb=" O SER E4799 " (cutoff:3.500A) removed outlier: 4.584A pdb=" N TYR E4804 " --> pdb=" O LEU E4800 " (cutoff:3.500A) removed outlier: 5.260A pdb=" N ASN E4805 " --> pdb=" O LEU E4801 " (cutoff:3.500A) Processing helix chain 'E' and resid 4807 through 4820 removed outlier: 3.675A pdb=" N ALA E4811 " --> pdb=" O PHE E4807 " (cutoff:3.500A) removed outlier: 4.603A pdb=" N HIS E4812 " --> pdb=" O PHE E4808 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N LEU E4813 " --> pdb=" O PHE E4809 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N LEU E4814 " --> pdb=" O ALA E4810 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ASP E4815 " --> pdb=" O ALA E4811 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N ILE E4816 " --> pdb=" O HIS E4812 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N ALA E4817 " --> pdb=" O LEU E4813 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N MET E4818 " --> pdb=" O LEU E4814 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N GLY E4819 " --> pdb=" O ASP E4815 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N VAL E4820 " --> pdb=" O ILE E4816 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 4807 through 4820' Processing helix chain 'E' and resid 4821 through 4834 removed outlier: 3.947A pdb=" N THR E4825 " --> pdb=" O LYS E4821 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N ILE E4826 " --> pdb=" O THR E4822 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N ASN E4833 " --> pdb=" O SER E4829 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N GLY E4834 " --> pdb=" O VAL E4830 " (cutoff:3.500A) Processing helix chain 'E' and resid 4835 through 4858 removed outlier: 4.119A pdb=" N MET E4839 " --> pdb=" O LYS E4835 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N THR E4840 " --> pdb=" O GLN E4836 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N VAL E4847 " --> pdb=" O LEU E4843 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N VAL E4853 " --> pdb=" O TYR E4849 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N VAL E4854 " --> pdb=" O LEU E4850 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N ALA E4855 " --> pdb=" O TYR E4851 " (cutoff:3.500A) Processing helix chain 'E' and resid 4878 through 4889 removed outlier: 3.762A pdb=" N CYS E4882 " --> pdb=" O ASP E4878 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N MET E4887 " --> pdb=" O TYR E4883 " (cutoff:3.500A) Processing helix chain 'E' and resid 4897 through 4902 removed outlier: 4.424A pdb=" N ILE E4901 " --> pdb=" O ILE E4897 " (cutoff:3.500A) removed outlier: 7.344A 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: 3.967A pdb=" N ILE E4918 " --> pdb=" O VAL E4914 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N VAL E4924 " --> pdb=" O PHE E4920 " (cutoff:3.500A) Processing helix chain 'E' and resid 4928 through 4957 removed outlier: 3.892A pdb=" N ILE E4936 " --> pdb=" O ILE E4932 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N LEU E4943 " --> pdb=" O ALA E4939 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N ARG E4944 " --> pdb=" O PHE E4940 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ASP E4945 " --> pdb=" O GLY E4941 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N MET E4954 " --> pdb=" O VAL E4950 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N GLU E4955 " --> pdb=" O LYS E4951 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N THR E4956 " --> pdb=" O GLU E4952 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LYS E4957 " --> pdb=" O ASP E4953 " (cutoff:3.500A) Processing helix chain 'E' and resid 4964 through 4970 removed outlier: 4.063A pdb=" N PHE E4968 " --> pdb=" O GLY E4964 " (cutoff:3.500A) removed outlier: 4.496A pdb=" N THR E4970 " --> pdb=" O ASP E4966 " (cutoff:3.500A) Processing helix chain 'E' and resid 4973 through 4981 removed outlier: 3.828A pdb=" N LEU E4980 " --> pdb=" O GLU E4976 " (cutoff:3.500A) Processing helix chain 'E' and resid 4986 through 4999 removed outlier: 3.597A pdb=" N PHE E4990 " --> pdb=" O ALA E4986 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ILE E4996 " --> pdb=" O LEU E4992 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N ASN E4997 " --> pdb=" O MET E4993 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N LYS E4998 " --> pdb=" O TYR E4994 " (cutoff:3.500A) removed outlier: 5.674A pdb=" N ASP E4999 " --> pdb=" O LEU E4995 " (cutoff:3.500A) Processing helix chain 'E' and resid 5004 through 5017 removed outlier: 4.218A pdb=" N TYR E5009 " --> pdb=" O GLY E5005 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N GLN E5015 " --> pdb=" O TRP E5011 " (cutoff:3.500A) Processing helix chain 'E' and resid 5027 through 5033 removed outlier: 5.486A pdb=" N GLN E5031 " --> pdb=" O CYS E5027 " (cutoff:3.500A) Processing helix chain 'E' and resid 54 through 59 Proline residue: E 59 - end of helix No H-bonds generated for 'chain 'E' and resid 54 through 59' Processing helix chain 'E' and resid 4685 through 4690 Processing helix chain 'I' and resid 61 through 66 removed outlier: 4.604A pdb=" N CYS I 65 " --> pdb=" O ASP I 61 " (cutoff:3.500A) removed outlier: 4.685A 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: 3.559A pdb=" N GLN I 79 " --> pdb=" O VAL I 75 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N ASN I 84 " --> pdb=" O GLU I 80 " (cutoff:3.500A) Processing helix chain 'I' and resid 249 through 254 removed outlier: 4.445A pdb=" N CYS I 253 " --> pdb=" O GLY I 249 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N THR I 254 " --> pdb=" O GLY I 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 249 through 254' Processing helix chain 'I' and resid 308 through 313 removed outlier: 5.989A pdb=" N THR I 312 " --> pdb=" O HIS I 308 " (cutoff:3.500A) removed outlier: 4.203A 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: 3.654A pdb=" N LEU I 369 " --> pdb=" O LYS I 365 " (cutoff:3.500A) Processing helix chain 'I' and resid 395 through 424 removed outlier: 4.463A pdb=" N GLN I 399 " --> pdb=" O GLN I 395 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N ARG I 402 " --> pdb=" O SER I 398 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ILE I 404 " --> pdb=" O ALA I 400 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N HIS I 405 " --> pdb=" O ALA I 401 " (cutoff:3.500A) removed outlier: 4.636A pdb=" N GLN I 413 " --> pdb=" O GLY I 409 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N PHE I 414 " --> pdb=" O LEU I 410 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N LYS I 416 " --> pdb=" O ASN I 412 " (cutoff:3.500A) removed outlier: 4.366A pdb=" N GLY I 417 " --> pdb=" O GLN I 413 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N LEU I 418 " --> pdb=" O PHE I 414 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ASP I 419 " --> pdb=" O ILE I 415 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N SER I 420 " --> pdb=" O LYS I 416 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N PHE I 421 " --> pdb=" O GLY I 417 " (cutoff:3.500A) removed outlier: 4.570A pdb=" N GLY I 423 " --> pdb=" O ASP I 419 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N LYS I 424 " --> pdb=" O SER I 420 " (cutoff:3.500A) Processing helix chain 'I' and resid 437 through 453 removed outlier: 4.723A pdb=" N VAL I 441 " --> pdb=" O PRO I 437 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N GLN I 446 " --> pdb=" O ILE I 442 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ASP I 447 " --> pdb=" O LEU I 443 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N LEU I 448 " --> pdb=" O SER I 444 " (cutoff:3.500A) Processing helix chain 'I' and resid 460 through 482 removed outlier: 3.767A pdb=" N SER I 466 " --> pdb=" O GLU I 462 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N LYS I 467 " --> pdb=" O GLU I 463 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N LEU I 468 " --> pdb=" O LYS I 464 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ARG I 469 " --> pdb=" O GLN I 465 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N ARG I 474 " --> pdb=" O SER I 470 " (cutoff:3.500A) removed outlier: 4.617A pdb=" N PHE I 478 " --> pdb=" O ARG I 474 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N GLN I 479 " --> pdb=" O GLN I 475 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N GLU I 480 " --> pdb=" O SER I 476 " (cutoff:3.500A) removed outlier: 4.673A pdb=" N GLU I 481 " --> pdb=" O LEU I 477 " (cutoff:3.500A) removed outlier: 4.848A pdb=" N GLY I 482 " --> pdb=" O PHE I 478 " (cutoff:3.500A) Processing helix chain 'I' and resid 483 through 495 removed outlier: 4.477A pdb=" N VAL I 487 " --> pdb=" O MET I 483 " (cutoff:3.500A) Processing helix chain 'I' and resid 499 through 504 removed outlier: 6.154A pdb=" N PHE I 503 " --> pdb=" O THR I 499 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N ALA I 504 " --> pdb=" O ALA I 500 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 499 through 504' Processing helix chain 'I' and resid 508 through 531 removed outlier: 4.400A pdb=" N ALA I 512 " --> pdb=" O GLY I 508 " (cutoff:3.500A) removed outlier: 6.530A pdb=" N GLU I 513 " --> pdb=" O GLU I 509 " (cutoff:3.500A) removed outlier: 4.744A pdb=" N SER I 514 " --> pdb=" O GLU I 510 " (cutoff:3.500A) removed outlier: 4.527A pdb=" N LYS I 516 " --> pdb=" O ALA I 512 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N GLU I 517 " --> pdb=" O GLU I 513 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N TYR I 523 " --> pdb=" O VAL I 519 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N LEU I 529 " --> pdb=" O LEU I 525 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N ILE I 530 " --> pdb=" O LEU I 526 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ARG I 531 " --> pdb=" O ALA I 527 " (cutoff:3.500A) Processing helix chain 'I' and resid 533 through 541 removed outlier: 4.674A pdb=" N CYS I 537 " --> pdb=" O ASN I 533 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N LEU I 539 " --> pdb=" O ALA I 535 " (cutoff:3.500A) removed outlier: 4.549A pdb=" N PHE I 540 " --> pdb=" O ASN I 536 " (cutoff:3.500A) removed outlier: 4.451A pdb=" N SER I 541 " --> pdb=" O CYS I 537 " (cutoff:3.500A) Processing helix chain 'I' and resid 543 through 551 removed outlier: 3.910A pdb=" N VAL I 548 " --> pdb=" O LEU I 544 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N SER I 549 " --> pdb=" O ASP I 545 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N LYS I 550 " --> pdb=" O TRP I 546 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N LEU I 551 " --> pdb=" O VAL I 547 " (cutoff:3.500A) Processing helix chain 'I' and resid 558 through 571 removed outlier: 4.230A pdb=" N GLU I 562 " --> pdb=" O SER I 558 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N TYR I 565 " --> pdb=" O LEU I 561 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N VAL I 567 " --> pdb=" O VAL I 563 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N ILE I 569 " --> pdb=" O TYR I 565 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N GLU I 570 " --> pdb=" O CYS I 566 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N SER I 571 " --> pdb=" O VAL I 567 " (cutoff:3.500A) Processing helix chain 'I' and resid 572 through 578 removed outlier: 3.539A pdb=" N ILE I 577 " --> pdb=" O GLU I 573 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N ILE I 578 " --> pdb=" O VAL I 574 " (cutoff:3.500A) Processing helix chain 'I' and resid 579 through 594 removed outlier: 7.019A pdb=" N ILE I 583 " --> pdb=" O GLN I 579 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N LYS I 584 " --> pdb=" O GLU I 580 " (cutoff:3.500A) Processing helix chain 'I' and resid 596 through 609 removed outlier: 4.174A pdb=" N LEU I 600 " --> pdb=" O ASN I 596 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N LEU I 603 " --> pdb=" O VAL I 599 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N CYS I 607 " --> pdb=" O LEU I 603 " (cutoff:3.500A) removed outlier: 4.341A pdb=" N VAL I 608 " --> pdb=" O CYS I 604 " (cutoff:3.500A) removed outlier: 4.983A pdb=" N CYS I 609 " --> pdb=" O SER I 605 " (cutoff:3.500A) Processing helix chain 'I' and resid 614 through 625 removed outlier: 4.197A pdb=" N GLN I 618 " --> pdb=" O VAL I 614 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ASP I 619 " --> pdb=" O ARG I 615 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR I 622 " --> pdb=" O GLN I 618 " (cutoff:3.500A) Processing helix chain 'I' and resid 865 through 890 removed outlier: 3.785A pdb=" N ILE I 870 " --> pdb=" O HIS I 866 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N GLU I 872 " --> pdb=" O GLU I 868 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N LYS I 873 " --> pdb=" O ARG I 869 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N HIS I 879 " --> pdb=" O ALA I 875 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N ARG I 886 " --> pdb=" O TRP I 882 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ILE I 887 " --> pdb=" O ALA I 883 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N GLN I 889 " --> pdb=" O THR I 885 " (cutoff:3.500A) Processing helix chain 'I' and resid 914 through 936 removed outlier: 3.709A pdb=" N ASN I 919 " --> pdb=" O GLU I 915 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LEU I 922 " --> pdb=" O ARG I 918 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N ALA I 934 " --> pdb=" O LYS I 930 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N LEU I 935 " --> pdb=" O THR I 931 " (cutoff:3.500A) removed outlier: 4.846A pdb=" N GLY I 936 " --> pdb=" O LEU I 932 " (cutoff:3.500A) Processing helix chain 'I' and resid 944 through 950 removed outlier: 5.035A pdb=" N ASP I 948 " --> pdb=" O GLU I 944 " (cutoff:3.500A) Processing helix chain 'I' and resid 956 through 961 removed outlier: 3.752A pdb=" N MET I 960 " --> pdb=" O PRO I 956 " (cutoff:3.500A) removed outlier: 5.343A pdb=" N MET I 961 " --> pdb=" O LYS I 957 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 956 through 961' Processing helix chain 'I' and resid 979 through 1001 removed outlier: 5.107A pdb=" N THR I 983 " --> pdb=" O PRO I 979 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N LEU I 984 " --> pdb=" O ALA I 980 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N ASP I 986 " --> pdb=" O THR I 982 " (cutoff:3.500A) Processing helix chain 'I' and resid 1028 through 1050 removed outlier: 3.526A pdb=" N LYS I1032 " --> pdb=" O ASP I1028 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N GLN I1041 " --> pdb=" O ASP I1037 " (cutoff:3.500A) removed outlier: 4.794A pdb=" N ALA I1042 " --> pdb=" O SER I1038 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N VAL I1043 " --> pdb=" O LEU I1039 " (cutoff:3.500A) removed outlier: 4.177A pdb=" N ARG I1044 " --> pdb=" O CYS I1040 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N THR I1045 " --> pdb=" O GLN I1041 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N GLY I1048 " --> pdb=" O ARG I1044 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N TYR I1049 " --> pdb=" O THR I1045 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N GLY I1050 " --> pdb=" O LEU I1046 " (cutoff:3.500A) Processing helix chain 'I' and resid 1207 through 1212 removed outlier: 3.519A pdb=" N LEU I1211 " --> pdb=" O ASP I1207 " (cutoff:3.500A) removed outlier: 5.617A pdb=" N ARG I1212 " --> pdb=" O VAL I1208 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 1207 through 1212' Processing helix chain 'I' and resid 1574 through 1580 removed outlier: 4.392A pdb=" N ALA I1578 " --> pdb=" O PRO I1574 " (cutoff:3.500A) removed outlier: 4.388A pdb=" N MET I1579 " --> pdb=" O LEU I1575 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N PHE I1580 " --> pdb=" O SER I1576 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 1574 through 1580' Processing helix chain 'I' and resid 1651 through 1657 removed outlier: 5.029A pdb=" N GLU I1655 " --> pdb=" O LEU I1651 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N LEU I1657 " --> pdb=" O LEU I1653 " (cutoff:3.500A) Processing helix chain 'I' and resid 1658 through 1675 removed outlier: 3.530A pdb=" N HIS I1665 " --> pdb=" O ARG I1661 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N TYR I1670 " --> pdb=" O THR I1666 " (cutoff:3.500A) removed outlier: 4.403A pdb=" N ARG I1671 " --> pdb=" O LEU I1667 " (cutoff:3.500A) Processing helix chain 'I' and resid 1678 through 1690 removed outlier: 4.219A pdb=" N ALA I1684 " --> pdb=" O ARG I1680 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N CYS I1686 " --> pdb=" O ALA I1682 " (cutoff:3.500A) removed outlier: 4.964A pdb=" N SER I1687 " --> pdb=" O HIS I1683 " (cutoff:3.500A) removed outlier: 5.276A pdb=" N HIS I1688 " --> pdb=" O ALA I1684 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N VAL I1689 " --> pdb=" O LEU I1685 " (cutoff:3.500A) Processing helix chain 'I' and resid 1691 through 1701 removed outlier: 4.309A pdb=" N LEU I1695 " --> pdb=" O GLN I1691 " (cutoff:3.500A) removed outlier: 4.217A pdb=" N LEU I1698 " --> pdb=" O LEU I1694 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N GLU I1699 " --> pdb=" O LEU I1695 " (cutoff:3.500A) removed outlier: 5.988A pdb=" N ALA I1701 " --> pdb=" O ALA I1697 " (cutoff:3.500A) Processing helix chain 'I' and resid 1707 through 1724 removed outlier: 4.020A pdb=" N TYR I1711 " --> pdb=" O LEU I1707 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N TYR I1712 " --> pdb=" O ARG I1708 " (cutoff:3.500A) removed outlier: 4.678A pdb=" N ASP I1713 " --> pdb=" O ALA I1709 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N LEU I1714 " --> pdb=" O GLY I1710 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N ILE I1716 " --> pdb=" O TYR I1712 " (cutoff:3.500A) removed outlier: 4.990A pdb=" N GLU I1721 " --> pdb=" O SER I1717 " (cutoff:3.500A) removed outlier: 6.168A pdb=" N SER I1722 " --> pdb=" O ILE I1718 " (cutoff:3.500A) removed outlier: 4.865A pdb=" N ALA I1723 " --> pdb=" O HIS I1719 " (cutoff:3.500A) Processing helix chain 'I' and resid 1725 through 1732 removed outlier: 3.882A pdb=" N MET I1730 " --> pdb=" O SER I1726 " (cutoff:3.500A) removed outlier: 4.669A pdb=" N SER I1732 " --> pdb=" O ARG I1728 " (cutoff:3.500A) Processing helix chain 'I' and resid 1739 through 1745 removed outlier: 3.996A pdb=" N ILE I1745 " --> pdb=" O GLU I1741 " (cutoff:3.500A) Processing helix chain 'I' and resid 1754 through 1759 removed outlier: 3.975A pdb=" N ARG I1759 " --> pdb=" O GLY I1755 " (cutoff:3.500A) Processing helix chain 'I' and resid 1803 through 1825 removed outlier: 3.511A pdb=" N LEU I1812 " --> pdb=" O ARG I1808 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N MET I1814 " --> pdb=" O LYS I1810 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEU I1815 " --> pdb=" O ALA I1811 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N GLY I1816 " --> pdb=" O LEU I1812 " (cutoff:3.500A) removed outlier: 4.181A pdb=" N GLN I1824 " --> pdb=" O ARG I1820 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N HIS I1825 " --> pdb=" O ASP I1821 " (cutoff:3.500A) Processing helix chain 'I' and resid 1833 through 1852 Proline residue: I1840 - end of helix removed outlier: 4.554A pdb=" N LYS I1843 " --> pdb=" O VAL I1839 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N GLY I1852 " --> pdb=" O LEU I1848 " (cutoff:3.500A) Processing helix chain 'I' and resid 1855 through 1866 removed outlier: 3.680A pdb=" N LYS I1864 " --> pdb=" O LYS I1860 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N MET I1865 " --> pdb=" O GLN I1861 " (cutoff:3.500A) removed outlier: 4.936A pdb=" N ILE I1866 " --> pdb=" O ILE I1862 " (cutoff:3.500A) Processing helix chain 'I' and resid 1934 through 1982 removed outlier: 3.599A pdb=" N GLN I1938 " --> pdb=" O SER I1934 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N TYR I1945 " --> pdb=" O ASN I1941 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N PHE I1946 " --> pdb=" O LEU I1942 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ASP I1948 " --> pdb=" O GLU I1944 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N GLU I1963 " --> pdb=" O ALA I1959 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ARG I1964 " --> pdb=" O ALA I1960 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N VAL I1966 " --> pdb=" O ALA I1962 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N LYS I1968 " --> pdb=" O ARG I1964 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ALA I1971 " --> pdb=" O ASP I1967 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N ASN I1972 " --> pdb=" O LYS I1968 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ALA I1978 " --> pdb=" O ARG I1974 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LEU I1980 " --> pdb=" O ARG I1976 " (cutoff:3.500A) Processing helix chain 'I' and resid 1987 through 2000 removed outlier: 3.628A pdb=" N THR I1991 " --> pdb=" O SER I1987 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALA I1992 " --> pdb=" O ALA I1988 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ARG I1994 " --> pdb=" O GLU I1990 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N THR I1995 " --> pdb=" O THR I1991 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ARG I1996 " --> pdb=" O ALA I1992 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N GLU I1997 " --> pdb=" O ARG I1993 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N PHE I1998 " --> pdb=" O ARG I1994 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N SER I2000 " --> pdb=" O ARG I1996 " (cutoff:3.500A) Processing helix chain 'I' and resid 2001 through 2015 removed outlier: 3.649A pdb=" N ILE I2006 " --> pdb=" O PRO I2002 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N ASN I2007 " --> pdb=" O GLN I2003 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N HIS I2011 " --> pdb=" O ASN I2007 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N PHE I2012 " --> pdb=" O MET I2008 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N LYS I2013 " --> pdb=" O LEU I2009 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP I2014 " --> pdb=" O LEU I2010 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N GLU I2015 " --> pdb=" O HIS I2011 " (cutoff:3.500A) Processing helix chain 'I' and resid 2024 through 2043 removed outlier: 3.962A pdb=" N ARG I2028 " --> pdb=" O PRO I2024 " (cutoff:3.500A) removed outlier: 4.514A pdb=" N GLN I2029 " --> pdb=" O GLU I2025 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N ASP I2030 " --> pdb=" O ASP I2026 " (cutoff:3.500A) removed outlier: 4.378A pdb=" N LEU I2031 " --> pdb=" O ILE I2027 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N GLN I2032 " --> pdb=" O ARG I2028 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LEU I2039 " --> pdb=" O HIS I2035 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N GLY I2043 " --> pdb=" O LEU I2039 " (cutoff:3.500A) Processing helix chain 'I' and resid 2093 through 2109 removed outlier: 4.358A pdb=" N VAL I2103 " --> pdb=" O SER I2099 " (cutoff:3.500A) removed outlier: 4.458A pdb=" N ASP I2109 " --> pdb=" O TRP I2105 " (cutoff:3.500A) Processing helix chain 'I' and resid 2113 through 2130 removed outlier: 3.954A pdb=" N VAL I2117 " --> pdb=" O SER I2113 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N ARG I2126 " --> pdb=" O SER I2122 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N GLN I2127 " --> pdb=" O LEU I2123 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N TYR I2128 " --> pdb=" O LEU I2124 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ASP I2129 " --> pdb=" O HIS I2125 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N GLY I2130 " --> pdb=" O ARG I2126 " (cutoff:3.500A) Processing helix chain 'I' and resid 2131 through 2139 Proline residue: I2139 - end of helix Processing helix chain 'I' and resid 2148 through 2169 removed outlier: 3.503A pdb=" N THR I2152 " --> pdb=" O SER I2148 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N SER I2154 " --> pdb=" O GLU I2150 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLY I2160 " --> pdb=" O LEU I2156 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N GLN I2161 " --> pdb=" O GLU I2157 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N LEU I2165 " --> pdb=" O GLN I2161 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LEU I2166 " --> pdb=" O ILE I2162 " (cutoff:3.500A) removed outlier: 4.450A pdb=" N ILE I2167 " --> pdb=" O ARG I2163 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N VAL I2168 " --> pdb=" O SER I2164 " (cutoff:3.500A) removed outlier: 5.677A pdb=" N GLN I2169 " --> pdb=" O LEU I2165 " (cutoff:3.500A) Processing helix chain 'I' and resid 2171 through 2189 removed outlier: 3.709A pdb=" N LEU I2177 " --> pdb=" O GLN I2173 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N MET I2178 " --> pdb=" O GLU I2174 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ASN I2187 " --> pdb=" O GLY I2183 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ASN I2188 " --> pdb=" O ASN I2184 " (cutoff:3.500A) removed outlier: 5.492A 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: 3.709A pdb=" N ALA I2200 " --> pdb=" O ASN I2196 " (cutoff:3.500A) Processing helix chain 'I' and resid 2203 through 2216 removed outlier: 3.590A pdb=" N VAL I2207 " --> pdb=" O MET I2203 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N ASN I2213 " --> pdb=" O GLU I2209 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N VAL I2214 " --> pdb=" O VAL I2210 " (cutoff:3.500A) Processing helix chain 'I' and resid 2225 through 2243 removed outlier: 4.386A pdb=" N VAL I2229 " --> pdb=" O PHE I2225 " (cutoff:3.500A) removed outlier: 6.085A pdb=" N THR I2230 " --> pdb=" O PRO I2226 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N SER I2231 " --> pdb=" O LYS I2227 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N CYS I2237 " --> pdb=" O CYS I2233 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N TYR I2238 " --> pdb=" O ARG I2234 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N PHE I2239 " --> pdb=" O PHE I2235 " (cutoff:3.500A) removed outlier: 5.302A pdb=" N SER I2243 " --> pdb=" O PHE I2239 " (cutoff:3.500A) Processing helix chain 'I' and resid 2244 through 2255 removed outlier: 5.194A pdb=" N ARG I2248 " --> pdb=" O ARG I2244 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N ASP I2252 " --> pdb=" O ARG I2248 " (cutoff:3.500A) removed outlier: 4.552A pdb=" N HIS I2253 " --> pdb=" O SER I2249 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N LEU I2254 " --> pdb=" O MET I2250 " (cutoff:3.500A) removed outlier: 5.231A pdb=" N SER I2255 " --> pdb=" O PHE I2251 " (cutoff:3.500A) Processing helix chain 'I' and resid 2256 through 2265 removed outlier: 3.941A pdb=" N ASN I2260 " --> pdb=" O TYR I2256 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N GLY I2262 " --> pdb=" O LEU I2258 " (cutoff:3.500A) removed outlier: 5.068A pdb=" N ILE I2263 " --> pdb=" O GLU I2259 " (cutoff:3.500A) removed outlier: 4.400A pdb=" N GLY I2264 " --> pdb=" O ASN I2260 " (cutoff:3.500A) removed outlier: 4.577A pdb=" N LEU I2265 " --> pdb=" O SER I2261 " (cutoff:3.500A) Processing helix chain 'I' and resid 2271 through 2282 removed outlier: 3.765A pdb=" N ALA I2276 " --> pdb=" O PRO I2272 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N VAL I2280 " --> pdb=" O ALA I2276 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N ILE I2281 " --> pdb=" O ALA I2277 " (cutoff:3.500A) removed outlier: 5.270A pdb=" N ASP I2282 " --> pdb=" O ALA I2278 " (cutoff:3.500A) Processing helix chain 'I' and resid 2283 through 2290 removed outlier: 6.033A pdb=" N ALA I2287 " --> pdb=" O ASN I2283 " (cutoff:3.500A) removed outlier: 5.261A pdb=" N LEU I2288 " --> pdb=" O ASN I2284 " (cutoff:3.500A) removed outlier: 4.360A pdb=" N ALA I2289 " --> pdb=" O GLU I2285 " (cutoff:3.500A) Processing helix chain 'I' and resid 2291 through 2308 removed outlier: 5.808A pdb=" N LEU I2295 " --> pdb=" O GLN I2291 " (cutoff:3.500A) removed outlier: 4.903A pdb=" N GLU I2296 " --> pdb=" O GLU I2292 " (cutoff:3.500A) removed outlier: 4.839A pdb=" N LYS I2297 " --> pdb=" O GLN I2293 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N VAL I2299 " --> pdb=" O LEU I2295 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLY I2306 " --> pdb=" O LEU I2302 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N LEU I2307 " --> pdb=" O ALA I2303 " (cutoff:3.500A) Processing helix chain 'I' and resid 2310 through 2317 removed outlier: 4.183A pdb=" N ALA I2315 " --> pdb=" O PRO I2311 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N LYS I2316 " --> pdb=" O MET I2312 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N GLY I2317 " --> pdb=" O LEU I2313 " (cutoff:3.500A) Processing helix chain 'I' and resid 2324 through 2340 removed outlier: 4.376A pdb=" N GLU I2329 " --> pdb=" O PRO I2325 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N TYR I2331 " --> pdb=" O GLY I2327 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N LEU I2332 " --> pdb=" O GLY I2328 " (cutoff:3.500A) removed outlier: 5.032A pdb=" N ASP I2333 " --> pdb=" O GLU I2329 " (cutoff:3.500A) removed outlier: 5.433A pdb=" N PHE I2334 " --> pdb=" O ARG I2330 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N LEU I2335 " --> pdb=" O TYR I2331 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ARG I2336 " --> pdb=" O LEU I2332 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N ALA I2338 " --> pdb=" O PHE I2334 " (cutoff:3.500A) removed outlier: 4.862A pdb=" N VAL I2339 " --> pdb=" O LEU I2335 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N PHE I2340 " --> pdb=" O ARG I2336 " (cutoff:3.500A) Processing helix chain 'I' and resid 2346 through 2361 removed outlier: 3.816A pdb=" N ALA I2350 " --> pdb=" O VAL I2346 " (cutoff:3.500A) removed outlier: 4.840A pdb=" N VAL I2352 " --> pdb=" O GLU I2348 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N VAL I2353 " --> pdb=" O ASN I2349 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU I2356 " --> pdb=" O VAL I2352 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N ARG I2359 " --> pdb=" O ARG I2355 " (cutoff:3.500A) removed outlier: 3.701A 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: 3.777A pdb=" N GLY I2370 " --> pdb=" O PRO I2366 " (cutoff:3.500A) Processing helix chain 'I' and resid 2375 through 2390 removed outlier: 3.964A 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: 3.716A pdb=" N ALA I2421 " --> pdb=" O HIS I2417 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N PHE I2425 " --> pdb=" O ALA I2421 " (cutoff:3.500A) Processing helix chain 'I' and resid 2440 through 2447 removed outlier: 4.256A pdb=" N ALA I2445 " --> pdb=" O HIS I2441 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N GLY I2446 " --> pdb=" O LEU I2442 " (cutoff:3.500A) Processing helix chain 'I' and resid 2448 through 2462 removed outlier: 3.683A pdb=" N ARG I2452 " --> pdb=" O GLY I2448 " (cutoff:3.500A) removed outlier: 3.925A 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: 6.670A pdb=" N VAL I2467 " --> pdb=" O LEU I2463 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N GLY I2468 " --> pdb=" O ASP I2464 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ILE I2469 " --> pdb=" O ASP I2465 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LEU I2472 " --> pdb=" O GLY I2468 " (cutoff:3.500A) Proline residue: I2473 - end of helix Processing helix chain 'I' and resid 2741 through 2746 removed outlier: 4.615A pdb=" N VAL I2745 " --> pdb=" O GLU I2741 " (cutoff:3.500A) removed outlier: 5.572A pdb=" N ILE I2746 " --> pdb=" O THR I2742 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 2741 through 2746' Processing helix chain 'I' and resid 2748 through 2774 removed outlier: 4.358A pdb=" N SER I2753 " --> pdb=" O GLU I2749 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N PHE I2754 " --> pdb=" O LYS I2750 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ASN I2756 " --> pdb=" O ASP I2752 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N PHE I2768 " --> pdb=" O GLU I2764 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ASP I2769 " --> pdb=" O LYS I2765 " (cutoff:3.500A) Processing helix chain 'I' and resid 2798 through 2807 removed outlier: 4.652A pdb=" N GLU I2803 " --> pdb=" O GLU I2799 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ILE I2804 " --> pdb=" O LYS I2800 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N TYR I2805 " --> pdb=" O ASP I2801 " (cutoff:3.500A) removed outlier: 4.284A pdb=" N TRP I2807 " --> pdb=" O GLU I2803 " (cutoff:3.500A) Processing helix chain 'I' and resid 2808 through 2820 removed outlier: 5.045A pdb=" N SER I2812 " --> pdb=" O PRO I2808 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N ALA I2815 " --> pdb=" O GLU I2811 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N MET I2816 " --> pdb=" O SER I2812 " (cutoff:3.500A) Processing helix chain 'I' and resid 2868 through 2898 removed outlier: 4.139A pdb=" N MET I2874 " --> pdb=" O GLU I2870 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N TRP I2886 " --> pdb=" O TYR I2882 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LEU I2894 " --> pdb=" O LYS I2890 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N LYS I2897 " --> pdb=" O GLU I2893 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N GLY I2898 " --> pdb=" O LEU I2894 " (cutoff:3.500A) Processing helix chain 'I' and resid 2912 through 2934 removed outlier: 3.801A pdb=" N LYS I2916 " --> pdb=" O THR I2912 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N ALA I2917 " --> pdb=" O ALA I2913 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ARG I2918 " --> pdb=" O LYS I2914 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ASP I2919 " --> pdb=" O GLU I2915 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N ARG I2920 " --> pdb=" O LYS I2916 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N GLU I2921 " --> pdb=" O ALA I2917 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N LEU I2926 " --> pdb=" O LYS I2922 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N MET I2932 " --> pdb=" O LYS I2928 " (cutoff:3.500A) removed outlier: 4.903A pdb=" N ASN I2933 " --> pdb=" O PHE I2929 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N GLY I2934 " --> pdb=" O LEU I2930 " (cutoff:3.500A) Processing helix chain 'I' and resid 3645 through 3657 removed outlier: 3.530A pdb=" N GLU I3655 " --> pdb=" O ASN I3651 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N TYR I3657 " --> pdb=" O PHE I3653 " (cutoff:3.500A) Processing helix chain 'I' and resid 3667 through 3683 removed outlier: 3.998A pdb=" N ASP I3671 " --> pdb=" O HIS I3667 " (cutoff:3.500A) removed outlier: 4.941A pdb=" N ARG I3672 " --> pdb=" O SER I3668 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N MET I3673 " --> pdb=" O PHE I3669 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N ILE I3674 " --> pdb=" O GLU I3670 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ASP I3675 " --> pdb=" O ASP I3671 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N ASP I3676 " --> pdb=" O ARG I3672 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N LEU I3677 " --> pdb=" O MET I3673 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N GLY I3681 " --> pdb=" O LEU I3677 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N GLU I3682 " --> pdb=" O SER I3678 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N GLN I3683 " --> pdb=" O LYS I3679 " (cutoff:3.500A) Processing helix chain 'I' and resid 3696 through 3712 removed outlier: 3.549A pdb=" N LEU I3710 " --> pdb=" O SER I3706 " (cutoff:3.500A) removed outlier: 5.491A pdb=" N GLU I3712 " --> pdb=" O THR I3708 " (cutoff:3.500A) Processing helix chain 'I' and resid 3719 through 3741 removed outlier: 3.538A pdb=" N TYR I3725 " --> pdb=" O LEU I3721 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ASP I3727 " --> pdb=" O MET I3723 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N SER I3732 " --> pdb=" O ILE I3728 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N CYS I3733 " --> pdb=" O MET I3729 " (cutoff:3.500A) removed outlier: 4.518A pdb=" N GLU I3736 " --> pdb=" O SER I3732 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N GLU I3737 " --> pdb=" O CYS I3733 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N GLY I3739 " --> pdb=" O LEU I3735 " (cutoff:3.500A) removed outlier: 4.866A pdb=" N GLU I3740 " --> pdb=" O GLU I3736 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ASN I3741 " --> pdb=" O GLU I3737 " (cutoff:3.500A) Processing helix chain 'I' and resid 3752 through 3771 removed outlier: 3.517A pdb=" N LEU I3763 " --> pdb=" O GLU I3759 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N TYR I3765 " --> pdb=" O GLN I3761 " (cutoff:3.500A) removed outlier: 4.361A pdb=" N GLN I3766 " --> pdb=" O ARG I3762 " (cutoff:3.500A) removed outlier: 4.519A pdb=" N GLN I3767 " --> pdb=" O LEU I3763 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N SER I3768 " --> pdb=" O LEU I3764 " (cutoff:3.500A) Processing helix chain 'I' and resid 3772 through 3787 removed outlier: 5.030A pdb=" N GLU I3777 " --> pdb=" O ARG I3773 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N MET I3778 " --> pdb=" O GLY I3774 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N VAL I3779 " --> pdb=" O ALA I3775 " (cutoff:3.500A) removed outlier: 4.616A pdb=" N LEU I3780 " --> pdb=" O ALA I3776 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N GLN I3781 " --> pdb=" O GLU I3777 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N ILE I3783 " --> pdb=" O VAL I3779 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N CYS I3786 " --> pdb=" O MET I3782 " (cutoff:3.500A) removed outlier: 5.411A pdb=" N LYS I3787 " --> pdb=" O ILE I3783 " (cutoff:3.500A) Processing helix chain 'I' and resid 3791 through 3806 removed outlier: 4.017A pdb=" N LYS I3799 " --> pdb=" O SER I3795 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N LEU I3800 " --> pdb=" O SER I3796 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N SER I3803 " --> pdb=" O LYS I3799 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N LEU I3805 " --> pdb=" O GLY I3801 " (cutoff:3.500A) Processing helix chain 'I' and resid 3809 through 3824 Processing helix chain 'I' and resid 3826 through 3839 removed outlier: 7.121A pdb=" N GLN I3830 " --> pdb=" O VAL I3826 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N SER I3831 " --> pdb=" O GLY I3827 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N CYS I3839 " --> pdb=" O LEU I3835 " (cutoff:3.500A) Processing helix chain 'I' and resid 3843 through 3857 removed outlier: 3.882A pdb=" N ARG I3849 " --> pdb=" O ASN I3845 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N GLN I3850 " --> pdb=" O ALA I3846 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N LYS I3852 " --> pdb=" O GLU I3848 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N GLY I3855 " --> pdb=" O ASN I3851 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N GLY I3857 " --> pdb=" O ALA I3853 " (cutoff:3.500A) Processing helix chain 'I' and resid 3864 through 3869 removed outlier: 5.021A pdb=" N ARG I3868 " --> pdb=" O THR I3864 " (cutoff:3.500A) removed outlier: 5.906A pdb=" N GLN I3869 " --> pdb=" O VAL I3865 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 3864 through 3869' Processing helix chain 'I' and resid 3880 through 3893 removed outlier: 4.369A pdb=" N CYS I3892 " --> pdb=" O LEU I3888 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N GLU I3893 " --> pdb=" O GLN I3889 " (cutoff:3.500A) Processing helix chain 'I' and resid 3896 through 3905 removed outlier: 5.764A pdb=" N GLN I3900 " --> pdb=" O ASN I3896 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N ASN I3901 " --> pdb=" O ASN I3897 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ARG I3904 " --> pdb=" O GLN I3900 " (cutoff:3.500A) Processing helix chain 'I' and resid 3914 through 3939 removed outlier: 3.813A pdb=" N CYS I3918 " --> pdb=" O ASN I3914 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ARG I3925 " --> pdb=" O ASP I3921 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N SER I3929 " --> pdb=" O ARG I3925 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N TRP I3935 " --> pdb=" O SER I3931 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N TYR I3936 " --> pdb=" O ASP I3932 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N TYR I3937 " --> pdb=" O PHE I3933 " (cutoff:3.500A) removed outlier: 4.732A pdb=" N GLY I3939 " --> pdb=" O TRP I3935 " (cutoff:3.500A) Processing helix chain 'I' and resid 3944 through 3970 removed outlier: 3.920A pdb=" N LYS I3953 " --> pdb=" O ARG I3949 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N ALA I3954 " --> pdb=" O ASN I3950 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N GLN I3960 " --> pdb=" O SER I3956 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N TYR I3968 " --> pdb=" O SER I3964 " (cutoff:3.500A) removed outlier: 4.146A pdb=" N ILE I3969 " --> pdb=" O LEU I3965 " (cutoff:3.500A) Processing helix chain 'I' and resid 3973 through 3984 removed outlier: 3.546A pdb=" N HIS I3982 " --> pdb=" O GLN I3978 " (cutoff:3.500A) removed outlier: 5.003A pdb=" N ARG I3984 " --> pdb=" O LEU I3980 " (cutoff:3.500A) Processing helix chain 'I' and resid 3985 through 4004 removed outlier: 3.771A pdb=" N VAL I3990 " --> pdb=" O TRP I3986 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N GLY I3991 " --> pdb=" O ASP I3987 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N PHE I3992 " --> pdb=" O ALA I3988 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N LEU I3993 " --> pdb=" O VAL I3989 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N HIS I3998 " --> pdb=" O HIS I3994 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N MET I4000 " --> pdb=" O PHE I3996 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N MET I4001 " --> pdb=" O ALA I3997 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N ALA I4004 " --> pdb=" O MET I4000 " (cutoff:3.500A) Processing helix chain 'I' and resid 4009 through 4032 removed outlier: 3.552A pdb=" N ASP I4018 " --> pdb=" O LYS I4014 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N LYS I4021 " --> pdb=" O LEU I4017 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N MET I4026 " --> pdb=" O ASP I4022 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N LEU I4031 " --> pdb=" O LEU I4027 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N GLU I4032 " --> pdb=" O LEU I4028 " (cutoff:3.500A) Processing helix chain 'I' and resid 4038 through 4052 removed outlier: 6.018A pdb=" N ARG I4042 " --> pdb=" O GLY I4038 " (cutoff:3.500A) removed outlier: 4.278A pdb=" N GLN I4043 " --> pdb=" O MET I4039 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N ASP I4046 " --> pdb=" O ARG I4042 " (cutoff:3.500A) Processing helix chain 'I' and resid 4053 through 4072 removed outlier: 3.547A pdb=" N PHE I4061 " --> pdb=" O MET I4057 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N PHE I4065 " --> pdb=" O PHE I4061 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N LYS I4067 " --> pdb=" O ASP I4063 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N LYS I4069 " --> pdb=" O PHE I4065 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N ASP I4070 " --> pdb=" O LEU I4066 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N VAL I4072 " --> pdb=" O LEU I4068 " (cutoff:3.500A) Processing helix chain 'I' and resid 4074 through 4082 removed outlier: 4.814A pdb=" N TYR I4080 " --> pdb=" O ALA I4076 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N VAL I4081 " --> pdb=" O PHE I4077 " (cutoff:3.500A) removed outlier: 6.066A pdb=" N THR I4082 " --> pdb=" O GLN I4078 " (cutoff:3.500A) Processing helix chain 'I' and resid 4089 through 4101 removed outlier: 4.199A pdb=" N PHE I4093 " --> pdb=" O SER I4089 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N MET I4097 " --> pdb=" O PHE I4093 " (cutoff:3.500A) removed outlier: 4.507A pdb=" N ASP I4098 " --> pdb=" O GLN I4094 " (cutoff:3.500A) removed outlier: 4.986A pdb=" N LYS I4101 " --> pdb=" O MET I4097 " (cutoff:3.500A) Processing helix chain 'I' and resid 4104 through 4116 removed outlier: 4.855A pdb=" N GLU I4116 " --> pdb=" O LEU I4112 " (cutoff:3.500A) Processing helix chain 'I' and resid 4124 through 4137 removed outlier: 3.735A pdb=" N ASN I4130 " --> pdb=" O GLU I4126 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N PHE I4132 " --> pdb=" O PHE I4128 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N GLN I4133 " --> pdb=" O ALA I4129 " (cutoff:3.500A) removed outlier: 4.705A pdb=" N GLU I4134 " --> pdb=" O ASN I4130 " (cutoff:3.500A) Proline residue: I4135 - end of helix Processing helix chain 'I' and resid 4138 through 4155 removed outlier: 3.522A pdb=" N SER I4151 " --> pdb=" O LEU I4147 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLU I4152 " --> pdb=" O THR I4148 " (cutoff:3.500A) Proline residue: I4155 - end of helix Processing helix chain 'I' and resid 4157 through 4168 removed outlier: 3.932A pdb=" N PHE I4163 " --> pdb=" O ARG I4159 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N LEU I4164 " --> pdb=" O LEU I4160 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N GLU I4165 " --> pdb=" O ARG I4161 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N GLU I4168 " --> pdb=" O LEU I4164 " (cutoff:3.500A) Processing helix chain 'I' and resid 4169 through 4175 Processing helix chain 'I' and resid 4198 through 4207 removed outlier: 3.660A pdb=" N GLU I4206 " --> pdb=" O ARG I4202 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N MET I4207 " --> pdb=" O ALA I4203 " (cutoff:3.500A) Processing helix chain 'I' and resid 4208 through 4225 removed outlier: 3.744A pdb=" N VAL I4222 " --> pdb=" O ILE I4218 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N ASN I4223 " --> pdb=" O PHE I4219 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N GLY I4225 " --> pdb=" O VAL I4221 " (cutoff:3.500A) Processing helix chain 'I' and resid 4227 through 4252 removed outlier: 4.658A pdb=" N MET I4231 " --> pdb=" O GLU I4227 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N VAL I4235 " --> pdb=" O MET I4231 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N PHE I4243 " --> pdb=" O GLU I4239 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ALA I4249 " --> pdb=" O MET I4245 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N GLN I4250 " --> pdb=" O GLN I4246 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N ILE I4251 " --> pdb=" O ILE I4247 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N SER I4252 " --> pdb=" O ALA I4248 " (cutoff:3.500A) Processing helix chain 'I' and resid 4541 through 4559 removed outlier: 5.001A pdb=" N GLU I4545 " --> pdb=" O TRP I4541 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N VAL I4546 " --> pdb=" O GLY I4542 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N GLN I4547 " --> pdb=" O GLU I4543 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ARG I4548 " --> pdb=" O LEU I4544 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N VAL I4549 " --> pdb=" O GLU I4545 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N TYR I4554 " --> pdb=" O LYS I4550 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N ASN I4558 " --> pdb=" O TYR I4554 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N PHE I4559 " --> pdb=" O LEU I4555 " (cutoff:3.500A) Processing helix chain 'I' and resid 4560 through 4580 removed outlier: 3.514A pdb=" N ALA I4570 " --> pdb=" O ALA I4566 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N PHE I4571 " --> pdb=" O LEU I4567 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N ALA I4572 " --> pdb=" O PHE I4568 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ASN I4574 " --> pdb=" O ALA I4570 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N LEU I4577 " --> pdb=" O ILE I4573 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N LEU I4578 " --> pdb=" O ASN I4574 " (cutoff:3.500A) removed outlier: 4.940A pdb=" N PHE I4579 " --> pdb=" O PHE I4575 " (cutoff:3.500A) removed outlier: 4.843A pdb=" N TYR I4580 " --> pdb=" O ILE I4576 " (cutoff:3.500A) Processing helix chain 'I' and resid 4640 through 4683 removed outlier: 4.810A pdb=" N TRP I4644 " --> pdb=" O GLU I4640 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N LEU I4648 " --> pdb=" O TRP I4644 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N LEU I4649 " --> pdb=" O CYS I4645 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ILE I4658 " --> pdb=" O ALA I4654 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N ILE I4659 " --> pdb=" O PHE I4655 " (cutoff:3.500A) removed outlier: 4.689A pdb=" N VAL I4666 " --> pdb=" O ASN I4662 " (cutoff:3.500A) Proline residue: I4667 - end of helix removed outlier: 5.381A pdb=" N ILE I4670 " --> pdb=" O VAL I4666 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N GLU I4676 " --> pdb=" O LYS I4672 " (cutoff:3.500A) Processing helix chain 'I' and resid 4696 through 4707 removed outlier: 3.930A pdb=" N GLN I4700 " --> pdb=" O ASP I4696 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ASP I4702 " --> pdb=" O LYS I4698 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N ARG I4703 " --> pdb=" O GLY I4699 " (cutoff:3.500A) removed outlier: 4.939A pdb=" N LEU I4704 " --> pdb=" O GLN I4700 " (cutoff:3.500A) removed outlier: 4.653A pdb=" N VAL I4705 " --> pdb=" O TRP I4701 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N LEU I4706 " --> pdb=" O ASP I4702 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N ASN I4707 " --> pdb=" O ARG I4703 " (cutoff:3.500A) Processing helix chain 'I' and resid 4719 through 4733 removed outlier: 3.669A pdb=" N LYS I4723 " --> pdb=" O PHE I4719 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N LEU I4725 " --> pdb=" O LYS I4721 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N GLY I4729 " --> pdb=" O LEU I4725 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N ASP I4730 " --> pdb=" O ASP I4726 " (cutoff:3.500A) removed outlier: 5.190A pdb=" N ILE I4731 " --> pdb=" O LYS I4727 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N PHE I4732 " --> pdb=" O HIS I4728 " (cutoff:3.500A) removed outlier: 4.622A pdb=" N GLY I4733 " --> pdb=" O GLY I4729 " (cutoff:3.500A) Processing helix chain 'I' and resid 4734 through 4742 removed outlier: 5.241A pdb=" N GLY I4742 " --> pdb=" O ALA I4738 " (cutoff:3.500A) Processing helix chain 'I' and resid 4746 through 4753 removed outlier: 5.738A pdb=" N THR I4751 " --> pdb=" O SER I4747 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ALA I4752 " --> pdb=" O LEU I4748 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N HIS I4753 " --> pdb=" O GLU I4749 " (cutoff:3.500A) Processing helix chain 'I' and resid 4772 through 4787 removed outlier: 5.668A pdb=" N ASN I4787 " --> pdb=" O ILE I4783 " (cutoff:3.500A) Processing helix chain 'I' and resid 4788 through 4805 removed outlier: 3.516A pdb=" N MET I4798 " --> pdb=" O TRP I4794 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N SER I4799 " --> pdb=" O TYR I4795 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N HIS I4803 " --> pdb=" O SER I4799 " (cutoff:3.500A) removed outlier: 4.584A pdb=" N TYR I4804 " --> pdb=" O LEU I4800 " (cutoff:3.500A) removed outlier: 5.261A pdb=" N ASN I4805 " --> pdb=" O LEU I4801 " (cutoff:3.500A) Processing helix chain 'I' and resid 4807 through 4820 removed outlier: 3.674A pdb=" N ALA I4811 " --> pdb=" O PHE I4807 " (cutoff:3.500A) removed outlier: 4.603A pdb=" N HIS I4812 " --> pdb=" O PHE I4808 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N LEU I4813 " --> pdb=" O PHE I4809 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N LEU I4814 " --> pdb=" O ALA I4810 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ASP I4815 " --> pdb=" O ALA I4811 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N ILE I4816 " --> pdb=" O HIS I4812 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N ALA I4817 " --> pdb=" O LEU I4813 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N MET I4818 " --> pdb=" O LEU I4814 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N GLY I4819 " --> pdb=" O ASP I4815 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N VAL I4820 " --> pdb=" O ILE I4816 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 4807 through 4820' Processing helix chain 'I' and resid 4821 through 4834 removed outlier: 3.947A pdb=" N THR I4825 " --> pdb=" O LYS I4821 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N ILE I4826 " --> pdb=" O THR I4822 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N ASN I4833 " --> pdb=" O SER I4829 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N GLY I4834 " --> pdb=" O VAL I4830 " (cutoff:3.500A) Processing helix chain 'I' and resid 4835 through 4858 removed outlier: 4.120A pdb=" N MET I4839 " --> pdb=" O LYS I4835 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N THR I4840 " --> pdb=" O GLN I4836 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N VAL I4847 " --> pdb=" O LEU I4843 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N VAL I4853 " --> pdb=" O TYR I4849 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N VAL I4854 " --> pdb=" O LEU I4850 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N ALA I4855 " --> pdb=" O TYR I4851 " (cutoff:3.500A) Processing helix chain 'I' and resid 4878 through 4889 removed outlier: 3.762A pdb=" N CYS I4882 " --> pdb=" O ASP I4878 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N MET I4887 " --> pdb=" O TYR I4883 " (cutoff:3.500A) Processing helix chain 'I' and resid 4897 through 4902 removed outlier: 4.424A pdb=" N ILE I4901 " --> pdb=" O ILE I4897 " (cutoff:3.500A) removed outlier: 7.343A 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: 3.967A pdb=" N ILE I4918 " --> pdb=" O VAL I4914 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N VAL I4924 " --> pdb=" O PHE I4920 " (cutoff:3.500A) Processing helix chain 'I' and resid 4928 through 4957 removed outlier: 3.892A pdb=" N ILE I4936 " --> pdb=" O ILE I4932 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N LEU I4943 " --> pdb=" O ALA I4939 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N ARG I4944 " --> pdb=" O PHE I4940 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ASP I4945 " --> pdb=" O GLY I4941 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N MET I4954 " --> pdb=" O VAL I4950 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N GLU I4955 " --> pdb=" O LYS I4951 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N THR I4956 " --> pdb=" O GLU I4952 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LYS I4957 " --> pdb=" O ASP I4953 " (cutoff:3.500A) Processing helix chain 'I' and resid 4964 through 4970 removed outlier: 4.063A pdb=" N PHE I4968 " --> pdb=" O GLY I4964 " (cutoff:3.500A) removed outlier: 4.495A pdb=" N THR I4970 " --> pdb=" O ASP I4966 " (cutoff:3.500A) Processing helix chain 'I' and resid 4973 through 4981 removed outlier: 3.828A pdb=" N LEU I4980 " --> pdb=" O GLU I4976 " (cutoff:3.500A) Processing helix chain 'I' and resid 4986 through 4999 removed outlier: 3.596A pdb=" N PHE I4990 " --> pdb=" O ALA I4986 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ILE I4996 " --> pdb=" O LEU I4992 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N ASN I4997 " --> pdb=" O MET I4993 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N LYS I4998 " --> pdb=" O TYR I4994 " (cutoff:3.500A) removed outlier: 5.674A pdb=" N ASP I4999 " --> pdb=" O LEU I4995 " (cutoff:3.500A) Processing helix chain 'I' and resid 5004 through 5017 removed outlier: 4.218A pdb=" N TYR I5009 " --> pdb=" O GLY I5005 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N GLN I5015 " --> pdb=" O TRP I5011 " (cutoff:3.500A) Processing helix chain 'I' and resid 5027 through 5033 removed outlier: 5.486A pdb=" N GLN I5031 " --> pdb=" O CYS I5027 " (cutoff:3.500A) Processing helix chain 'I' and resid 54 through 59 Proline residue: I 59 - end of helix No H-bonds generated for 'chain 'I' and resid 54 through 59' Processing helix chain 'I' and resid 4685 through 4690 Processing helix chain 'G' and resid 61 through 66 removed outlier: 4.604A pdb=" N CYS G 65 " --> pdb=" O ASP G 61 " (cutoff:3.500A) removed outlier: 4.685A 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: 3.558A pdb=" N GLN G 79 " --> pdb=" O VAL G 75 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N ASN G 84 " --> pdb=" O GLU G 80 " (cutoff:3.500A) Processing helix chain 'G' and resid 249 through 254 removed outlier: 4.445A pdb=" N CYS G 253 " --> pdb=" O GLY G 249 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N THR G 254 " --> pdb=" O GLY G 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 249 through 254' Processing helix chain 'G' and resid 308 through 313 removed outlier: 5.989A pdb=" N THR G 312 " --> pdb=" O HIS G 308 " (cutoff:3.500A) removed outlier: 4.204A 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: 3.655A pdb=" N LEU G 369 " --> pdb=" O LYS G 365 " (cutoff:3.500A) Processing helix chain 'G' and resid 395 through 424 removed outlier: 4.463A pdb=" N GLN G 399 " --> pdb=" O GLN G 395 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N ARG G 402 " --> pdb=" O SER G 398 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ILE G 404 " --> pdb=" O ALA G 400 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N HIS G 405 " --> pdb=" O ALA G 401 " (cutoff:3.500A) removed outlier: 4.637A pdb=" N GLN G 413 " --> pdb=" O GLY G 409 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N PHE G 414 " --> pdb=" O LEU G 410 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N LYS G 416 " --> pdb=" O ASN G 412 " (cutoff:3.500A) removed outlier: 4.366A pdb=" N GLY G 417 " --> pdb=" O GLN G 413 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N LEU G 418 " --> pdb=" O PHE G 414 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ASP G 419 " --> pdb=" O ILE G 415 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N SER G 420 " --> pdb=" O LYS G 416 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N PHE G 421 " --> pdb=" O GLY G 417 " (cutoff:3.500A) removed outlier: 4.571A pdb=" N GLY G 423 " --> pdb=" O ASP G 419 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N LYS G 424 " --> pdb=" O SER G 420 " (cutoff:3.500A) Processing helix chain 'G' and resid 437 through 453 removed outlier: 4.723A pdb=" N VAL G 441 " --> pdb=" O PRO G 437 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N GLN G 446 " --> pdb=" O ILE G 442 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ASP G 447 " --> pdb=" O LEU G 443 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N LEU G 448 " --> pdb=" O SER G 444 " (cutoff:3.500A) Processing helix chain 'G' and resid 460 through 482 removed outlier: 3.768A pdb=" N SER G 466 " --> pdb=" O GLU G 462 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N LYS G 467 " --> pdb=" O GLU G 463 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LEU G 468 " --> pdb=" O LYS G 464 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N ARG G 469 " --> pdb=" O GLN G 465 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N ARG G 474 " --> pdb=" O SER G 470 " (cutoff:3.500A) removed outlier: 4.617A pdb=" N PHE G 478 " --> pdb=" O ARG G 474 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N GLN G 479 " --> pdb=" O GLN G 475 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N GLU G 480 " --> pdb=" O SER G 476 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N GLU G 481 " --> pdb=" O LEU G 477 " (cutoff:3.500A) removed outlier: 4.848A pdb=" N GLY G 482 " --> pdb=" O PHE G 478 " (cutoff:3.500A) Processing helix chain 'G' and resid 483 through 495 removed outlier: 4.478A pdb=" N VAL G 487 " --> pdb=" O MET G 483 " (cutoff:3.500A) Processing helix chain 'G' and resid 499 through 504 removed outlier: 6.155A pdb=" N PHE G 503 " --> pdb=" O THR G 499 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N ALA G 504 " --> pdb=" O ALA G 500 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 499 through 504' Processing helix chain 'G' and resid 508 through 531 removed outlier: 4.400A pdb=" N ALA G 512 " --> pdb=" O GLY G 508 " (cutoff:3.500A) removed outlier: 6.530A pdb=" N GLU G 513 " --> pdb=" O GLU G 509 " (cutoff:3.500A) removed outlier: 4.743A pdb=" N SER G 514 " --> pdb=" O GLU G 510 " (cutoff:3.500A) removed outlier: 4.527A pdb=" N LYS G 516 " --> pdb=" O ALA G 512 " (cutoff:3.500A) removed outlier: 5.688A pdb=" N GLU G 517 " --> pdb=" O GLU G 513 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N TYR G 523 " --> pdb=" O VAL G 519 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N LEU G 529 " --> pdb=" O LEU G 525 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N ILE G 530 " --> pdb=" O LEU G 526 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ARG G 531 " --> pdb=" O ALA G 527 " (cutoff:3.500A) Processing helix chain 'G' and resid 533 through 541 removed outlier: 4.675A pdb=" N CYS G 537 " --> pdb=" O ASN G 533 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N LEU G 539 " --> pdb=" O ALA G 535 " (cutoff:3.500A) removed outlier: 4.549A pdb=" N PHE G 540 " --> pdb=" O ASN G 536 " (cutoff:3.500A) removed outlier: 4.452A pdb=" N SER G 541 " --> pdb=" O CYS G 537 " (cutoff:3.500A) Processing helix chain 'G' and resid 543 through 551 removed outlier: 3.910A pdb=" N VAL G 548 " --> pdb=" O LEU G 544 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N SER G 549 " --> pdb=" O ASP G 545 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N LYS G 550 " --> pdb=" O TRP G 546 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N LEU G 551 " --> pdb=" O VAL G 547 " (cutoff:3.500A) Processing helix chain 'G' and resid 558 through 571 removed outlier: 4.231A pdb=" N GLU G 562 " --> pdb=" O SER G 558 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N TYR G 565 " --> pdb=" O LEU G 561 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N VAL G 567 " --> pdb=" O VAL G 563 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N ILE G 569 " --> pdb=" O TYR G 565 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N GLU G 570 " --> pdb=" O CYS G 566 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N SER G 571 " --> pdb=" O VAL G 567 " (cutoff:3.500A) Processing helix chain 'G' and resid 572 through 578 removed outlier: 3.539A pdb=" N ILE G 577 " --> pdb=" O GLU G 573 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N ILE G 578 " --> pdb=" O VAL G 574 " (cutoff:3.500A) Processing helix chain 'G' and resid 579 through 594 removed outlier: 7.020A pdb=" N ILE G 583 " --> pdb=" O GLN G 579 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N LYS G 584 " --> pdb=" O GLU G 580 " (cutoff:3.500A) Processing helix chain 'G' and resid 596 through 609 removed outlier: 4.175A pdb=" N LEU G 600 " --> pdb=" O ASN G 596 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N LEU G 603 " --> pdb=" O VAL G 599 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N CYS G 607 " --> pdb=" O LEU G 603 " (cutoff:3.500A) removed outlier: 4.341A pdb=" N VAL G 608 " --> pdb=" O CYS G 604 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N CYS G 609 " --> pdb=" O SER G 605 " (cutoff:3.500A) Processing helix chain 'G' and resid 614 through 625 removed outlier: 4.199A pdb=" N GLN G 618 " --> pdb=" O VAL G 614 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ASP G 619 " --> pdb=" O ARG G 615 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR G 622 " --> pdb=" O GLN G 618 " (cutoff:3.500A) Processing helix chain 'G' and resid 865 through 890 removed outlier: 3.785A pdb=" N ILE G 870 " --> pdb=" O HIS G 866 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N GLU G 872 " --> pdb=" O GLU G 868 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N LYS G 873 " --> pdb=" O ARG G 869 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N HIS G 879 " --> pdb=" O ALA G 875 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N ARG G 886 " --> pdb=" O TRP G 882 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ILE G 887 " --> pdb=" O ALA G 883 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N GLN G 889 " --> pdb=" O THR G 885 " (cutoff:3.500A) Processing helix chain 'G' and resid 914 through 936 removed outlier: 3.709A pdb=" N ASN G 919 " --> pdb=" O GLU G 915 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N LEU G 922 " --> pdb=" O ARG G 918 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N ALA G 934 " --> pdb=" O LYS G 930 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N LEU G 935 " --> pdb=" O THR G 931 " (cutoff:3.500A) removed outlier: 4.846A pdb=" N GLY G 936 " --> pdb=" O LEU G 932 " (cutoff:3.500A) Processing helix chain 'G' and resid 944 through 950 removed outlier: 5.036A pdb=" N ASP G 948 " --> pdb=" O GLU G 944 " (cutoff:3.500A) Processing helix chain 'G' and resid 956 through 961 removed outlier: 3.753A pdb=" N MET G 960 " --> pdb=" O PRO G 956 " (cutoff:3.500A) removed outlier: 5.343A pdb=" N MET G 961 " --> pdb=" O LYS G 957 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 956 through 961' Processing helix chain 'G' and resid 979 through 1001 removed outlier: 5.107A pdb=" N THR G 983 " --> pdb=" O PRO G 979 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N LEU G 984 " --> pdb=" O ALA G 980 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N ASP G 986 " --> pdb=" O THR G 982 " (cutoff:3.500A) Processing helix chain 'G' and resid 1028 through 1050 removed outlier: 3.526A pdb=" N LYS G1032 " --> pdb=" O ASP G1028 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N GLN G1041 " --> pdb=" O ASP G1037 " (cutoff:3.500A) removed outlier: 4.794A pdb=" N ALA G1042 " --> pdb=" O SER G1038 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N VAL G1043 " --> pdb=" O LEU G1039 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N ARG G1044 " --> pdb=" O CYS G1040 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N THR G1045 " --> pdb=" O GLN G1041 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N GLY G1048 " --> pdb=" O ARG G1044 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N TYR G1049 " --> pdb=" O THR G1045 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N GLY G1050 " --> pdb=" O LEU G1046 " (cutoff:3.500A) Processing helix chain 'G' and resid 1207 through 1212 removed outlier: 3.519A pdb=" N LEU G1211 " --> pdb=" O ASP G1207 " (cutoff:3.500A) removed outlier: 5.617A pdb=" N ARG G1212 " --> pdb=" O VAL G1208 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 1207 through 1212' Processing helix chain 'G' and resid 1574 through 1580 removed outlier: 4.392A pdb=" N ALA G1578 " --> pdb=" O PRO G1574 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N MET G1579 " --> pdb=" O LEU G1575 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N PHE G1580 " --> pdb=" O SER G1576 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 1574 through 1580' Processing helix chain 'G' and resid 1651 through 1657 removed outlier: 5.029A pdb=" N GLU G1655 " --> pdb=" O LEU G1651 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N LEU G1657 " --> pdb=" O LEU G1653 " (cutoff:3.500A) Processing helix chain 'G' and resid 1658 through 1675 removed outlier: 3.530A pdb=" N HIS G1665 " --> pdb=" O ARG G1661 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N TYR G1670 " --> pdb=" O THR G1666 " (cutoff:3.500A) removed outlier: 4.403A pdb=" N ARG G1671 " --> pdb=" O LEU G1667 " (cutoff:3.500A) Processing helix chain 'G' and resid 1678 through 1690 removed outlier: 4.220A pdb=" N ALA G1684 " --> pdb=" O ARG G1680 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N CYS G1686 " --> pdb=" O ALA G1682 " (cutoff:3.500A) removed outlier: 4.963A pdb=" N SER G1687 " --> pdb=" O HIS G1683 " (cutoff:3.500A) removed outlier: 5.275A pdb=" N HIS G1688 " --> pdb=" O ALA G1684 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N VAL G1689 " --> pdb=" O LEU G1685 " (cutoff:3.500A) Processing helix chain 'G' and resid 1691 through 1701 removed outlier: 4.310A pdb=" N LEU G1695 " --> pdb=" O GLN G1691 " (cutoff:3.500A) removed outlier: 4.217A pdb=" N LEU G1698 " --> pdb=" O LEU G1694 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N GLU G1699 " --> pdb=" O LEU G1695 " (cutoff:3.500A) removed outlier: 5.987A pdb=" N ALA G1701 " --> pdb=" O ALA G1697 " (cutoff:3.500A) Processing helix chain 'G' and resid 1707 through 1724 removed outlier: 4.020A pdb=" N TYR G1711 " --> pdb=" O LEU G1707 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N TYR G1712 " --> pdb=" O ARG G1708 " (cutoff:3.500A) removed outlier: 4.678A pdb=" N ASP G1713 " --> pdb=" O ALA G1709 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N LEU G1714 " --> pdb=" O GLY G1710 " (cutoff:3.500A) removed outlier: 4.484A pdb=" N ILE G1716 " --> pdb=" O TYR G1712 " (cutoff:3.500A) removed outlier: 4.989A pdb=" N GLU G1721 " --> pdb=" O SER G1717 " (cutoff:3.500A) removed outlier: 6.167A pdb=" N SER G1722 " --> pdb=" O ILE G1718 " (cutoff:3.500A) removed outlier: 4.864A pdb=" N ALA G1723 " --> pdb=" O HIS G1719 " (cutoff:3.500A) Processing helix chain 'G' and resid 1725 through 1732 removed outlier: 3.882A pdb=" N MET G1730 " --> pdb=" O SER G1726 " (cutoff:3.500A) removed outlier: 4.668A pdb=" N SER G1732 " --> pdb=" O ARG G1728 " (cutoff:3.500A) Processing helix chain 'G' and resid 1739 through 1745 removed outlier: 3.996A pdb=" N ILE G1745 " --> pdb=" O GLU G1741 " (cutoff:3.500A) Processing helix chain 'G' and resid 1754 through 1759 removed outlier: 3.975A pdb=" N ARG G1759 " --> pdb=" O GLY G1755 " (cutoff:3.500A) Processing helix chain 'G' and resid 1803 through 1825 removed outlier: 3.511A pdb=" N LEU G1812 " --> pdb=" O ARG G1808 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N MET G1814 " --> pdb=" O LYS G1810 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEU G1815 " --> pdb=" O ALA G1811 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N GLY G1816 " --> pdb=" O LEU G1812 " (cutoff:3.500A) removed outlier: 4.182A pdb=" N GLN G1824 " --> pdb=" O ARG G1820 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N HIS G1825 " --> pdb=" O ASP G1821 " (cutoff:3.500A) Processing helix chain 'G' and resid 1833 through 1852 Proline residue: G1840 - end of helix removed outlier: 4.555A pdb=" N LYS G1843 " --> pdb=" O VAL G1839 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N GLY G1852 " --> pdb=" O LEU G1848 " (cutoff:3.500A) Processing helix chain 'G' and resid 1855 through 1866 removed outlier: 3.679A pdb=" N LYS G1864 " --> pdb=" O LYS G1860 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N MET G1865 " --> pdb=" O GLN G1861 " (cutoff:3.500A) removed outlier: 4.937A pdb=" N ILE G1866 " --> pdb=" O ILE G1862 " (cutoff:3.500A) Processing helix chain 'G' and resid 1934 through 1982 removed outlier: 3.598A pdb=" N GLN G1938 " --> pdb=" O SER G1934 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N TYR G1945 " --> pdb=" O ASN G1941 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N PHE G1946 " --> pdb=" O LEU G1942 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ASP G1948 " --> pdb=" O GLU G1944 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N GLU G1963 " --> pdb=" O ALA G1959 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ARG G1964 " --> pdb=" O ALA G1960 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N VAL G1966 " --> pdb=" O ALA G1962 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N LYS G1968 " --> pdb=" O ARG G1964 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ALA G1971 " --> pdb=" O ASP G1967 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N ASN G1972 " --> pdb=" O LYS G1968 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ALA G1978 " --> pdb=" O ARG G1974 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LEU G1980 " --> pdb=" O ARG G1976 " (cutoff:3.500A) Processing helix chain 'G' and resid 1987 through 2000 removed outlier: 3.629A pdb=" N THR G1991 " --> pdb=" O SER G1987 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALA G1992 " --> pdb=" O ALA G1988 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ARG G1994 " --> pdb=" O GLU G1990 " (cutoff:3.500A) removed outlier: 4.466A pdb=" N THR G1995 " --> pdb=" O THR G1991 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ARG G1996 " --> pdb=" O ALA G1992 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N GLU G1997 " --> pdb=" O ARG G1993 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N PHE G1998 " --> pdb=" O ARG G1994 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N SER G2000 " --> pdb=" O ARG G1996 " (cutoff:3.500A) Processing helix chain 'G' and resid 2001 through 2015 removed outlier: 3.649A pdb=" N ILE G2006 " --> pdb=" O PRO G2002 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N ASN G2007 " --> pdb=" O GLN G2003 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N HIS G2011 " --> pdb=" O ASN G2007 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N PHE G2012 " --> pdb=" O MET G2008 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N LYS G2013 " --> pdb=" O LEU G2009 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ASP G2014 " --> pdb=" O LEU G2010 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N GLU G2015 " --> pdb=" O HIS G2011 " (cutoff:3.500A) Processing helix chain 'G' and resid 2024 through 2043 removed outlier: 3.963A pdb=" N ARG G2028 " --> pdb=" O PRO G2024 " (cutoff:3.500A) removed outlier: 4.515A pdb=" N GLN G2029 " --> pdb=" O GLU G2025 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N ASP G2030 " --> pdb=" O ASP G2026 " (cutoff:3.500A) removed outlier: 4.378A pdb=" N LEU G2031 " --> pdb=" O ILE G2027 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N GLN G2032 " --> pdb=" O ARG G2028 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N LEU G2039 " --> pdb=" O HIS G2035 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N GLY G2043 " --> pdb=" O LEU G2039 " (cutoff:3.500A) Processing helix chain 'G' and resid 2093 through 2109 removed outlier: 4.357A pdb=" N VAL G2103 " --> pdb=" O SER G2099 " (cutoff:3.500A) removed outlier: 4.458A pdb=" N ASP G2109 " --> pdb=" O TRP G2105 " (cutoff:3.500A) Processing helix chain 'G' and resid 2113 through 2130 removed outlier: 3.953A pdb=" N VAL G2117 " --> pdb=" O SER G2113 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N ARG G2126 " --> pdb=" O SER G2122 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLN G2127 " --> pdb=" O LEU G2123 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N TYR G2128 " --> pdb=" O LEU G2124 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ASP G2129 " --> pdb=" O HIS G2125 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N GLY G2130 " --> pdb=" O ARG G2126 " (cutoff:3.500A) Processing helix chain 'G' and resid 2131 through 2139 Proline residue: G2139 - end of helix Processing helix chain 'G' and resid 2148 through 2169 removed outlier: 3.503A pdb=" N THR G2152 " --> pdb=" O SER G2148 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N SER G2154 " --> pdb=" O GLU G2150 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLY G2160 " --> pdb=" O LEU G2156 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N GLN G2161 " --> pdb=" O GLU G2157 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N LEU G2165 " --> pdb=" O GLN G2161 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N LEU G2166 " --> pdb=" O ILE G2162 " (cutoff:3.500A) removed outlier: 4.451A pdb=" N ILE G2167 " --> pdb=" O ARG G2163 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N VAL G2168 " --> pdb=" O SER G2164 " (cutoff:3.500A) removed outlier: 5.678A pdb=" N GLN G2169 " --> pdb=" O LEU G2165 " (cutoff:3.500A) Processing helix chain 'G' and resid 2171 through 2189 removed outlier: 3.709A pdb=" N LEU G2177 " --> pdb=" O GLN G2173 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N MET G2178 " --> pdb=" O GLU G2174 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N ASN G2187 " --> pdb=" O GLY G2183 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ASN G2188 " --> pdb=" O ASN G2184 " (cutoff:3.500A) removed outlier: 5.492A 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: 3.710A pdb=" N ALA G2200 " --> pdb=" O ASN G2196 " (cutoff:3.500A) Processing helix chain 'G' and resid 2203 through 2216 removed outlier: 3.590A pdb=" N VAL G2207 " --> pdb=" O MET G2203 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N ASN G2213 " --> pdb=" O GLU G2209 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N VAL G2214 " --> pdb=" O VAL G2210 " (cutoff:3.500A) Processing helix chain 'G' and resid 2225 through 2243 removed outlier: 4.386A pdb=" N VAL G2229 " --> pdb=" O PHE G2225 " (cutoff:3.500A) removed outlier: 6.085A pdb=" N THR G2230 " --> pdb=" O PRO G2226 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N SER G2231 " --> pdb=" O LYS G2227 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N CYS G2237 " --> pdb=" O CYS G2233 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N TYR G2238 " --> pdb=" O ARG G2234 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N PHE G2239 " --> pdb=" O PHE G2235 " (cutoff:3.500A) removed outlier: 5.302A pdb=" N SER G2243 " --> pdb=" O PHE G2239 " (cutoff:3.500A) Processing helix chain 'G' and resid 2244 through 2255 removed outlier: 5.195A pdb=" N ARG G2248 " --> pdb=" O ARG G2244 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N ASP G2252 " --> pdb=" O ARG G2248 " (cutoff:3.500A) removed outlier: 4.551A pdb=" N HIS G2253 " --> pdb=" O SER G2249 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU G2254 " --> pdb=" O MET G2250 " (cutoff:3.500A) removed outlier: 5.230A pdb=" N SER G2255 " --> pdb=" O PHE G2251 " (cutoff:3.500A) Processing helix chain 'G' and resid 2256 through 2265 removed outlier: 3.940A pdb=" N ASN G2260 " --> pdb=" O TYR G2256 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N GLY G2262 " --> pdb=" O LEU G2258 " (cutoff:3.500A) removed outlier: 5.068A pdb=" N ILE G2263 " --> pdb=" O GLU G2259 " (cutoff:3.500A) removed outlier: 4.400A pdb=" N GLY G2264 " --> pdb=" O ASN G2260 " (cutoff:3.500A) removed outlier: 4.578A pdb=" N LEU G2265 " --> pdb=" O SER G2261 " (cutoff:3.500A) Processing helix chain 'G' and resid 2271 through 2282 removed outlier: 3.765A pdb=" N ALA G2276 " --> pdb=" O PRO G2272 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N VAL G2280 " --> pdb=" O ALA G2276 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N ILE G2281 " --> pdb=" O ALA G2277 " (cutoff:3.500A) removed outlier: 5.269A pdb=" N ASP G2282 " --> pdb=" O ALA G2278 " (cutoff:3.500A) Processing helix chain 'G' and resid 2283 through 2290 removed outlier: 6.033A pdb=" N ALA G2287 " --> pdb=" O ASN G2283 " (cutoff:3.500A) removed outlier: 5.261A pdb=" N LEU G2288 " --> pdb=" O ASN G2284 " (cutoff:3.500A) removed outlier: 4.360A pdb=" N ALA G2289 " --> pdb=" O GLU G2285 " (cutoff:3.500A) Processing helix chain 'G' and resid 2291 through 2308 removed outlier: 5.808A pdb=" N LEU G2295 " --> pdb=" O GLN G2291 " (cutoff:3.500A) removed outlier: 4.903A pdb=" N GLU G2296 " --> pdb=" O GLU G2292 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N LYS G2297 " --> pdb=" O GLN G2293 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N VAL G2299 " --> pdb=" O LEU G2295 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLY G2306 " --> pdb=" O LEU G2302 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N LEU G2307 " --> pdb=" O ALA G2303 " (cutoff:3.500A) Processing helix chain 'G' and resid 2310 through 2317 removed outlier: 4.183A pdb=" N ALA G2315 " --> pdb=" O PRO G2311 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N LYS G2316 " --> pdb=" O MET G2312 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N GLY G2317 " --> pdb=" O LEU G2313 " (cutoff:3.500A) Processing helix chain 'G' and resid 2324 through 2340 removed outlier: 4.376A pdb=" N GLU G2329 " --> pdb=" O PRO G2325 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N TYR G2331 " --> pdb=" O GLY G2327 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N LEU G2332 " --> pdb=" O GLY G2328 " (cutoff:3.500A) removed outlier: 5.032A pdb=" N ASP G2333 " --> pdb=" O GLU G2329 " (cutoff:3.500A) removed outlier: 5.433A pdb=" N PHE G2334 " --> pdb=" O ARG G2330 " (cutoff:3.500A) removed outlier: 6.359A pdb=" N LEU G2335 " --> pdb=" O TYR G2331 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ARG G2336 " --> pdb=" O LEU G2332 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N ALA G2338 " --> pdb=" O PHE G2334 " (cutoff:3.500A) removed outlier: 4.861A pdb=" N VAL G2339 " --> pdb=" O LEU G2335 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N PHE G2340 " --> pdb=" O ARG G2336 " (cutoff:3.500A) Processing helix chain 'G' and resid 2346 through 2361 removed outlier: 3.816A pdb=" N ALA G2350 " --> pdb=" O VAL G2346 " (cutoff:3.500A) removed outlier: 4.839A pdb=" N VAL G2352 " --> pdb=" O GLU G2348 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N VAL G2353 " --> pdb=" O ASN G2349 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU G2356 " --> pdb=" O VAL G2352 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N ARG G2359 " --> pdb=" O ARG G2355 " (cutoff:3.500A) removed outlier: 3.702A 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: 3.776A pdb=" N GLY G2370 " --> pdb=" O PRO G2366 " (cutoff:3.500A) Processing helix chain 'G' and resid 2375 through 2390 removed outlier: 3.963A 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: 3.716A pdb=" N ALA G2421 " --> pdb=" O HIS G2417 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE G2425 " --> pdb=" O ALA G2421 " (cutoff:3.500A) Processing helix chain 'G' and resid 2440 through 2447 removed outlier: 4.256A pdb=" N ALA G2445 " --> pdb=" O HIS G2441 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N GLY G2446 " --> pdb=" O LEU G2442 " (cutoff:3.500A) Processing helix chain 'G' and resid 2448 through 2462 removed outlier: 3.683A pdb=" N ARG G2452 " --> pdb=" O GLY G2448 " (cutoff:3.500A) removed outlier: 3.926A 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: 6.671A pdb=" N VAL G2467 " --> pdb=" O LEU G2463 " (cutoff:3.500A) removed outlier: 4.442A pdb=" N GLY G2468 " --> pdb=" O ASP G2464 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N ILE G2469 " --> pdb=" O ASP G2465 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LEU G2472 " --> pdb=" O GLY G2468 " (cutoff:3.500A) Proline residue: G2473 - end of helix Processing helix chain 'G' and resid 2741 through 2746 removed outlier: 4.615A pdb=" N VAL G2745 " --> pdb=" O GLU G2741 " (cutoff:3.500A) removed outlier: 5.570A pdb=" N ILE G2746 " --> pdb=" O THR G2742 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 2741 through 2746' Processing helix chain 'G' and resid 2748 through 2774 removed outlier: 4.358A pdb=" N SER G2753 " --> pdb=" O GLU G2749 " (cutoff:3.500A) removed outlier: 4.109A pdb=" N PHE G2754 " --> pdb=" O LYS G2750 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ASN G2756 " --> pdb=" O ASP G2752 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N PHE G2768 " --> pdb=" O GLU G2764 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ASP G2769 " --> pdb=" O LYS G2765 " (cutoff:3.500A) Processing helix chain 'G' and resid 2798 through 2807 removed outlier: 4.653A pdb=" N GLU G2803 " --> pdb=" O GLU G2799 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ILE G2804 " --> pdb=" O LYS G2800 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N TYR G2805 " --> pdb=" O ASP G2801 " (cutoff:3.500A) removed outlier: 4.284A pdb=" N TRP G2807 " --> pdb=" O GLU G2803 " (cutoff:3.500A) Processing helix chain 'G' and resid 2808 through 2820 removed outlier: 5.044A pdb=" N SER G2812 " --> pdb=" O PRO G2808 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N ALA G2815 " --> pdb=" O GLU G2811 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N MET G2816 " --> pdb=" O SER G2812 " (cutoff:3.500A) Processing helix chain 'G' and resid 2868 through 2898 removed outlier: 4.139A pdb=" N MET G2874 " --> pdb=" O GLU G2870 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N TRP G2886 " --> pdb=" O TYR G2882 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LEU G2894 " --> pdb=" O LYS G2890 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N LYS G2897 " --> pdb=" O GLU G2893 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N GLY G2898 " --> pdb=" O LEU G2894 " (cutoff:3.500A) Processing helix chain 'G' and resid 2912 through 2934 removed outlier: 3.801A pdb=" N LYS G2916 " --> pdb=" O THR G2912 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N ALA G2917 " --> pdb=" O ALA G2913 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ARG G2918 " --> pdb=" O LYS G2914 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP G2919 " --> pdb=" O GLU G2915 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N ARG G2920 " --> pdb=" O LYS G2916 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLU G2921 " --> pdb=" O ALA G2917 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N LEU G2926 " --> pdb=" O LYS G2922 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N MET G2932 " --> pdb=" O LYS G2928 " (cutoff:3.500A) removed outlier: 4.903A pdb=" N ASN G2933 " --> pdb=" O PHE G2929 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N GLY G2934 " --> pdb=" O LEU G2930 " (cutoff:3.500A) Processing helix chain 'G' and resid 3645 through 3657 removed outlier: 3.530A pdb=" N GLU G3655 " --> pdb=" O ASN G3651 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N TYR G3657 " --> pdb=" O PHE G3653 " (cutoff:3.500A) Processing helix chain 'G' and resid 3667 through 3683 removed outlier: 3.998A pdb=" N ASP G3671 " --> pdb=" O HIS G3667 " (cutoff:3.500A) removed outlier: 4.940A pdb=" N ARG G3672 " --> pdb=" O SER G3668 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N MET G3673 " --> pdb=" O PHE G3669 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N ILE G3674 " --> pdb=" O GLU G3670 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ASP G3675 " --> pdb=" O ASP G3671 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ASP G3676 " --> pdb=" O ARG G3672 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N LEU G3677 " --> pdb=" O MET G3673 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N GLY G3681 " --> pdb=" O LEU G3677 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N GLU G3682 " --> pdb=" O SER G3678 " (cutoff:3.500A) removed outlier: 4.156A pdb=" N GLN G3683 " --> pdb=" O LYS G3679 " (cutoff:3.500A) Processing helix chain 'G' and resid 3696 through 3712 removed outlier: 3.549A pdb=" N LEU G3710 " --> pdb=" O SER G3706 " (cutoff:3.500A) removed outlier: 5.491A pdb=" N GLU G3712 " --> pdb=" O THR G3708 " (cutoff:3.500A) Processing helix chain 'G' and resid 3719 through 3741 removed outlier: 3.538A pdb=" N TYR G3725 " --> pdb=" O LEU G3721 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ASP G3727 " --> pdb=" O MET G3723 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N SER G3732 " --> pdb=" O ILE G3728 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N CYS G3733 " --> pdb=" O MET G3729 " (cutoff:3.500A) removed outlier: 4.518A pdb=" N GLU G3736 " --> pdb=" O SER G3732 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N GLU G3737 " --> pdb=" O CYS G3733 " (cutoff:3.500A) removed outlier: 5.661A pdb=" N GLY G3739 " --> pdb=" O LEU G3735 " (cutoff:3.500A) removed outlier: 4.866A pdb=" N GLU G3740 " --> pdb=" O GLU G3736 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ASN G3741 " --> pdb=" O GLU G3737 " (cutoff:3.500A) Processing helix chain 'G' and resid 3752 through 3771 removed outlier: 3.516A pdb=" N LEU G3763 " --> pdb=" O GLU G3759 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N TYR G3765 " --> pdb=" O GLN G3761 " (cutoff:3.500A) removed outlier: 4.362A pdb=" N GLN G3766 " --> pdb=" O ARG G3762 " (cutoff:3.500A) removed outlier: 4.519A pdb=" N GLN G3767 " --> pdb=" O LEU G3763 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N SER G3768 " --> pdb=" O LEU G3764 " (cutoff:3.500A) Processing helix chain 'G' and resid 3772 through 3787 removed outlier: 5.031A pdb=" N GLU G3777 " --> pdb=" O ARG G3773 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N MET G3778 " --> pdb=" O GLY G3774 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N VAL G3779 " --> pdb=" O ALA G3775 " (cutoff:3.500A) removed outlier: 4.616A pdb=" N LEU G3780 " --> pdb=" O ALA G3776 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N GLN G3781 " --> pdb=" O GLU G3777 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N ILE G3783 " --> pdb=" O VAL G3779 " (cutoff:3.500A) removed outlier: 4.814A pdb=" N CYS G3786 " --> pdb=" O MET G3782 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N LYS G3787 " --> pdb=" O ILE G3783 " (cutoff:3.500A) Processing helix chain 'G' and resid 3791 through 3806 removed outlier: 4.018A pdb=" N LYS G3799 " --> pdb=" O SER G3795 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N LEU G3800 " --> pdb=" O SER G3796 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N SER G3803 " --> pdb=" O LYS G3799 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N LEU G3805 " --> pdb=" O GLY G3801 " (cutoff:3.500A) Processing helix chain 'G' and resid 3809 through 3824 Processing helix chain 'G' and resid 3826 through 3839 removed outlier: 7.122A pdb=" N GLN G3830 " --> pdb=" O VAL G3826 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N SER G3831 " --> pdb=" O GLY G3827 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N CYS G3839 " --> pdb=" O LEU G3835 " (cutoff:3.500A) Processing helix chain 'G' and resid 3843 through 3857 removed outlier: 3.883A pdb=" N ARG G3849 " --> pdb=" O ASN G3845 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N GLN G3850 " --> pdb=" O ALA G3846 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LYS G3852 " --> pdb=" O GLU G3848 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N GLY G3855 " --> pdb=" O ASN G3851 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLY G3857 " --> pdb=" O ALA G3853 " (cutoff:3.500A) Processing helix chain 'G' and resid 3864 through 3869 removed outlier: 5.021A pdb=" N ARG G3868 " --> pdb=" O THR G3864 " (cutoff:3.500A) removed outlier: 5.906A pdb=" N GLN G3869 " --> pdb=" O VAL G3865 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 3864 through 3869' Processing helix chain 'G' and resid 3880 through 3893 removed outlier: 4.369A pdb=" N CYS G3892 " --> pdb=" O LEU G3888 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N GLU G3893 " --> pdb=" O GLN G3889 " (cutoff:3.500A) Processing helix chain 'G' and resid 3896 through 3905 removed outlier: 5.764A pdb=" N GLN G3900 " --> pdb=" O ASN G3896 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N ASN G3901 " --> pdb=" O ASN G3897 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ARG G3904 " --> pdb=" O GLN G3900 " (cutoff:3.500A) Processing helix chain 'G' and resid 3914 through 3939 removed outlier: 3.814A pdb=" N CYS G3918 " --> pdb=" O ASN G3914 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ARG G3925 " --> pdb=" O ASP G3921 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N SER G3929 " --> pdb=" O ARG G3925 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N TRP G3935 " --> pdb=" O SER G3931 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N TYR G3936 " --> pdb=" O ASP G3932 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N TYR G3937 " --> pdb=" O PHE G3933 " (cutoff:3.500A) removed outlier: 4.732A pdb=" N GLY G3939 " --> pdb=" O TRP G3935 " (cutoff:3.500A) Processing helix chain 'G' and resid 3944 through 3970 removed outlier: 3.921A pdb=" N LYS G3953 " --> pdb=" O ARG G3949 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N ALA G3954 " --> pdb=" O ASN G3950 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N GLN G3960 " --> pdb=" O SER G3956 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N TYR G3968 " --> pdb=" O SER G3964 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N ILE G3969 " --> pdb=" O LEU G3965 " (cutoff:3.500A) Processing helix chain 'G' and resid 3973 through 3984 removed outlier: 3.547A pdb=" N HIS G3982 " --> pdb=" O GLN G3978 " (cutoff:3.500A) removed outlier: 5.004A pdb=" N ARG G3984 " --> pdb=" O LEU G3980 " (cutoff:3.500A) Processing helix chain 'G' and resid 3985 through 4004 removed outlier: 3.771A pdb=" N VAL G3990 " --> pdb=" O TRP G3986 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N GLY G3991 " --> pdb=" O ASP G3987 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N PHE G3992 " --> pdb=" O ALA G3988 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N LEU G3993 " --> pdb=" O VAL G3989 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N HIS G3998 " --> pdb=" O HIS G3994 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N MET G4000 " --> pdb=" O PHE G3996 " (cutoff:3.500A) removed outlier: 4.239A pdb=" N MET G4001 " --> pdb=" O ALA G3997 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N ALA G4004 " --> pdb=" O MET G4000 " (cutoff:3.500A) Processing helix chain 'G' and resid 4009 through 4032 removed outlier: 3.551A pdb=" N ASP G4018 " --> pdb=" O LYS G4014 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N LYS G4021 " --> pdb=" O LEU G4017 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N MET G4026 " --> pdb=" O ASP G4022 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N LEU G4031 " --> pdb=" O LEU G4027 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N GLU G4032 " --> pdb=" O LEU G4028 " (cutoff:3.500A) Processing helix chain 'G' and resid 4038 through 4052 removed outlier: 6.018A pdb=" N ARG G4042 " --> pdb=" O GLY G4038 " (cutoff:3.500A) removed outlier: 4.277A pdb=" N GLN G4043 " --> pdb=" O MET G4039 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N ASP G4046 " --> pdb=" O ARG G4042 " (cutoff:3.500A) Processing helix chain 'G' and resid 4053 through 4072 removed outlier: 3.546A pdb=" N PHE G4061 " --> pdb=" O MET G4057 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N PHE G4065 " --> pdb=" O PHE G4061 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N LYS G4067 " --> pdb=" O ASP G4063 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N LYS G4069 " --> pdb=" O PHE G4065 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N ASP G4070 " --> pdb=" O LEU G4066 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N VAL G4072 " --> pdb=" O LEU G4068 " (cutoff:3.500A) Processing helix chain 'G' and resid 4074 through 4082 removed outlier: 4.815A pdb=" N TYR G4080 " --> pdb=" O ALA G4076 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N VAL G4081 " --> pdb=" O PHE G4077 " (cutoff:3.500A) removed outlier: 6.066A pdb=" N THR G4082 " --> pdb=" O GLN G4078 " (cutoff:3.500A) Processing helix chain 'G' and resid 4089 through 4101 removed outlier: 4.199A pdb=" N PHE G4093 " --> pdb=" O SER G4089 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N MET G4097 " --> pdb=" O PHE G4093 " (cutoff:3.500A) removed outlier: 4.507A pdb=" N ASP G4098 " --> pdb=" O GLN G4094 " (cutoff:3.500A) removed outlier: 4.986A pdb=" N LYS G4101 " --> pdb=" O MET G4097 " (cutoff:3.500A) Processing helix chain 'G' and resid 4104 through 4116 removed outlier: 4.854A pdb=" N GLU G4116 " --> pdb=" O LEU G4112 " (cutoff:3.500A) Processing helix chain 'G' and resid 4124 through 4137 removed outlier: 3.733A pdb=" N ASN G4130 " --> pdb=" O GLU G4126 " (cutoff:3.500A) removed outlier: 4.350A pdb=" N PHE G4132 " --> pdb=" O PHE G4128 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N GLN G4133 " --> pdb=" O ALA G4129 " (cutoff:3.500A) removed outlier: 4.705A pdb=" N GLU G4134 " --> pdb=" O ASN G4130 " (cutoff:3.500A) Proline residue: G4135 - end of helix Processing helix chain 'G' and resid 4138 through 4155 removed outlier: 3.524A pdb=" N SER G4151 " --> pdb=" O LEU G4147 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLU G4152 " --> pdb=" O THR G4148 " (cutoff:3.500A) Proline residue: G4155 - end of helix Processing helix chain 'G' and resid 4157 through 4168 removed outlier: 3.932A pdb=" N PHE G4163 " --> pdb=" O ARG G4159 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LEU G4164 " --> pdb=" O LEU G4160 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N GLU G4165 " --> pdb=" O ARG G4161 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N GLU G4168 " --> pdb=" O LEU G4164 " (cutoff:3.500A) Processing helix chain 'G' and resid 4169 through 4175 Processing helix chain 'G' and resid 4198 through 4207 removed outlier: 3.661A pdb=" N GLU G4206 " --> pdb=" O ARG G4202 " (cutoff:3.500A) removed outlier: 4.437A pdb=" N MET G4207 " --> pdb=" O ALA G4203 " (cutoff:3.500A) Processing helix chain 'G' and resid 4208 through 4225 removed outlier: 3.745A pdb=" N VAL G4222 " --> pdb=" O ILE G4218 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ASN G4223 " --> pdb=" O PHE G4219 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N GLY G4225 " --> pdb=" O VAL G4221 " (cutoff:3.500A) Processing helix chain 'G' and resid 4227 through 4252 removed outlier: 4.658A pdb=" N MET G4231 " --> pdb=" O GLU G4227 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N VAL G4235 " --> pdb=" O MET G4231 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N PHE G4243 " --> pdb=" O GLU G4239 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ALA G4249 " --> pdb=" O MET G4245 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N GLN G4250 " --> pdb=" O GLN G4246 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N ILE G4251 " --> pdb=" O ILE G4247 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N SER G4252 " --> pdb=" O ALA G4248 " (cutoff:3.500A) Processing helix chain 'G' and resid 4541 through 4559 removed outlier: 5.001A pdb=" N GLU G4545 " --> pdb=" O TRP G4541 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N VAL G4546 " --> pdb=" O GLY G4542 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N GLN G4547 " --> pdb=" O GLU G4543 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ARG G4548 " --> pdb=" O LEU G4544 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N VAL G4549 " --> pdb=" O GLU G4545 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N TYR G4554 " --> pdb=" O LYS G4550 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N ASN G4558 " --> pdb=" O TYR G4554 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N PHE G4559 " --> pdb=" O LEU G4555 " (cutoff:3.500A) Processing helix chain 'G' and resid 4560 through 4580 removed outlier: 3.514A pdb=" N ALA G4570 " --> pdb=" O ALA G4566 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N PHE G4571 " --> pdb=" O LEU G4567 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N ALA G4572 " --> pdb=" O PHE G4568 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ASN G4574 " --> pdb=" O ALA G4570 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N LEU G4577 " --> pdb=" O ILE G4573 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N LEU G4578 " --> pdb=" O ASN G4574 " (cutoff:3.500A) removed outlier: 4.940A pdb=" N PHE G4579 " --> pdb=" O PHE G4575 " (cutoff:3.500A) removed outlier: 4.842A pdb=" N TYR G4580 " --> pdb=" O ILE G4576 " (cutoff:3.500A) Processing helix chain 'G' and resid 4640 through 4683 removed outlier: 4.809A pdb=" N TRP G4644 " --> pdb=" O GLU G4640 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N LEU G4648 " --> pdb=" O TRP G4644 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N LEU G4649 " --> pdb=" O CYS G4645 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ILE G4658 " --> pdb=" O ALA G4654 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N ILE G4659 " --> pdb=" O PHE G4655 " (cutoff:3.500A) removed outlier: 4.689A pdb=" N VAL G4666 " --> pdb=" O ASN G4662 " (cutoff:3.500A) Proline residue: G4667 - end of helix removed outlier: 5.382A pdb=" N ILE G4670 " --> pdb=" O VAL G4666 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N GLU G4676 " --> pdb=" O LYS G4672 " (cutoff:3.500A) Processing helix chain 'G' and resid 4696 through 4707 removed outlier: 3.929A pdb=" N GLN G4700 " --> pdb=" O ASP G4696 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ASP G4702 " --> pdb=" O LYS G4698 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N ARG G4703 " --> pdb=" O GLY G4699 " (cutoff:3.500A) removed outlier: 4.939A pdb=" N LEU G4704 " --> pdb=" O GLN G4700 " (cutoff:3.500A) removed outlier: 4.654A pdb=" N VAL G4705 " --> pdb=" O TRP G4701 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N LEU G4706 " --> pdb=" O ASP G4702 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N ASN G4707 " --> pdb=" O ARG G4703 " (cutoff:3.500A) Processing helix chain 'G' and resid 4719 through 4733 removed outlier: 3.669A pdb=" N LYS G4723 " --> pdb=" O PHE G4719 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N LEU G4725 " --> pdb=" O LYS G4721 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N GLY G4729 " --> pdb=" O LEU G4725 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N ASP G4730 " --> pdb=" O ASP G4726 " (cutoff:3.500A) removed outlier: 5.191A pdb=" N ILE G4731 " --> pdb=" O LYS G4727 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N PHE G4732 " --> pdb=" O HIS G4728 " (cutoff:3.500A) removed outlier: 4.622A pdb=" N GLY G4733 " --> pdb=" O GLY G4729 " (cutoff:3.500A) Processing helix chain 'G' and resid 4734 through 4742 removed outlier: 5.241A pdb=" N GLY G4742 " --> pdb=" O ALA G4738 " (cutoff:3.500A) Processing helix chain 'G' and resid 4746 through 4753 removed outlier: 5.737A pdb=" N THR G4751 " --> pdb=" O SER G4747 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ALA G4752 " --> pdb=" O LEU G4748 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N HIS G4753 " --> pdb=" O GLU G4749 " (cutoff:3.500A) Processing helix chain 'G' and resid 4772 through 4787 removed outlier: 5.667A pdb=" N ASN G4787 " --> pdb=" O ILE G4783 " (cutoff:3.500A) Processing helix chain 'G' and resid 4788 through 4805 removed outlier: 3.517A pdb=" N MET G4798 " --> pdb=" O TRP G4794 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N SER G4799 " --> pdb=" O TYR G4795 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N HIS G4803 " --> pdb=" O SER G4799 " (cutoff:3.500A) removed outlier: 4.583A pdb=" N TYR G4804 " --> pdb=" O LEU G4800 " (cutoff:3.500A) removed outlier: 5.260A pdb=" N ASN G4805 " --> pdb=" O LEU G4801 " (cutoff:3.500A) Processing helix chain 'G' and resid 4807 through 4820 removed outlier: 3.674A pdb=" N ALA G4811 " --> pdb=" O PHE G4807 " (cutoff:3.500A) removed outlier: 4.603A pdb=" N HIS G4812 " --> pdb=" O PHE G4808 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N LEU G4813 " --> pdb=" O PHE G4809 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N LEU G4814 " --> pdb=" O ALA G4810 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ASP G4815 " --> pdb=" O ALA G4811 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ILE G4816 " --> pdb=" O HIS G4812 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N ALA G4817 " --> pdb=" O LEU G4813 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N MET G4818 " --> pdb=" O LEU G4814 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N GLY G4819 " --> pdb=" O ASP G4815 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N VAL G4820 " --> pdb=" O ILE G4816 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 4807 through 4820' Processing helix chain 'G' and resid 4821 through 4834 removed outlier: 3.947A pdb=" N THR G4825 " --> pdb=" O LYS G4821 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N ILE G4826 " --> pdb=" O THR G4822 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N ASN G4833 " --> pdb=" O SER G4829 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N GLY G4834 " --> pdb=" O VAL G4830 " (cutoff:3.500A) Processing helix chain 'G' and resid 4835 through 4858 removed outlier: 4.119A pdb=" N MET G4839 " --> pdb=" O LYS G4835 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N THR G4840 " --> pdb=" O GLN G4836 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N VAL G4847 " --> pdb=" O LEU G4843 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N VAL G4853 " --> pdb=" O TYR G4849 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N VAL G4854 " --> pdb=" O LEU G4850 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N ALA G4855 " --> pdb=" O TYR G4851 " (cutoff:3.500A) Processing helix chain 'G' and resid 4878 through 4889 removed outlier: 3.762A pdb=" N CYS G4882 " --> pdb=" O ASP G4878 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N MET G4887 " --> pdb=" O TYR G4883 " (cutoff:3.500A) Processing helix chain 'G' and resid 4897 through 4902 removed outlier: 4.424A pdb=" N ILE G4901 " --> pdb=" O ILE G4897 " (cutoff:3.500A) removed outlier: 7.344A 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: 3.967A pdb=" N ILE G4918 " --> pdb=" O VAL G4914 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N VAL G4924 " --> pdb=" O PHE G4920 " (cutoff:3.500A) Processing helix chain 'G' and resid 4928 through 4957 removed outlier: 3.892A pdb=" N ILE G4936 " --> pdb=" O ILE G4932 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N LEU G4943 " --> pdb=" O ALA G4939 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N ARG G4944 " --> pdb=" O PHE G4940 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ASP G4945 " --> pdb=" O GLY G4941 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N MET G4954 " --> pdb=" O VAL G4950 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N GLU G4955 " --> pdb=" O LYS G4951 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N THR G4956 " --> pdb=" O GLU G4952 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LYS G4957 " --> pdb=" O ASP G4953 " (cutoff:3.500A) Processing helix chain 'G' and resid 4964 through 4970 removed outlier: 4.063A pdb=" N PHE G4968 " --> pdb=" O GLY G4964 " (cutoff:3.500A) removed outlier: 4.495A pdb=" N THR G4970 " --> pdb=" O ASP G4966 " (cutoff:3.500A) Processing helix chain 'G' and resid 4973 through 4981 removed outlier: 3.828A pdb=" N LEU G4980 " --> pdb=" O GLU G4976 " (cutoff:3.500A) Processing helix chain 'G' and resid 4986 through 4999 removed outlier: 3.597A pdb=" N PHE G4990 " --> pdb=" O ALA G4986 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ILE G4996 " --> pdb=" O LEU G4992 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N ASN G4997 " --> pdb=" O MET G4993 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N LYS G4998 " --> pdb=" O TYR G4994 " (cutoff:3.500A) removed outlier: 5.674A pdb=" N ASP G4999 " --> pdb=" O LEU G4995 " (cutoff:3.500A) Processing helix chain 'G' and resid 5004 through 5017 removed outlier: 4.218A pdb=" N TYR G5009 " --> pdb=" O GLY G5005 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N GLN G5015 " --> pdb=" O TRP G5011 " (cutoff:3.500A) Processing helix chain 'G' and resid 5027 through 5033 removed outlier: 5.486A pdb=" N GLN G5031 " --> pdb=" O CYS G5027 " (cutoff:3.500A) Processing helix chain 'G' and resid 54 through 59 Proline residue: G 59 - end of helix No H-bonds generated for 'chain 'G' and resid 54 through 59' Processing helix chain 'G' and resid 4685 through 4690 Processing sheet with id= 1, first strand: chain 'F' and resid 2 through 7 removed outlier: 3.911A pdb=" N GLU F 3 " --> pdb=" O THR F 75 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N THR F 75 " --> pdb=" O GLU F 3 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N GLU F 5 " --> pdb=" O LYS F 73 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N LYS F 73 " --> pdb=" O GLU F 5 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N ARG F 71 " --> pdb=" O ILE F 7 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N VAL F 101 " --> pdb=" O ALA F 72 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N PHE F 99 " --> pdb=" O LEU F 74 " (cutoff:3.500A) removed outlier: 4.416A 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: 3.912A pdb=" N GLU A 3 " --> pdb=" O THR A 75 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N THR A 75 " --> pdb=" O GLU A 3 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N GLU A 5 " --> pdb=" O LYS A 73 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS A 73 " --> pdb=" O GLU A 5 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N ARG A 71 " --> pdb=" O ILE A 7 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N VAL A 101 " --> pdb=" O ALA A 72 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N PHE A 99 " --> pdb=" O LEU A 74 " (cutoff:3.500A) removed outlier: 4.416A 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: 3.911A pdb=" N GLU H 3 " --> pdb=" O THR H 75 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N THR H 75 " --> pdb=" O GLU H 3 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N GLU H 5 " --> pdb=" O LYS H 73 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS H 73 " --> pdb=" O GLU H 5 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N ARG H 71 " --> pdb=" O ILE H 7 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N VAL H 101 " --> pdb=" O ALA H 72 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N PHE H 99 " --> pdb=" O LEU H 74 " (cutoff:3.500A) removed outlier: 4.416A 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: 3.912A pdb=" N GLU J 3 " --> pdb=" O THR J 75 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N THR J 75 " --> pdb=" O GLU J 3 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N GLU J 5 " --> pdb=" O LYS J 73 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS J 73 " --> pdb=" O GLU J 5 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N ARG J 71 " --> pdb=" O ILE J 7 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N VAL J 101 " --> pdb=" O ALA J 72 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N PHE J 99 " --> pdb=" O LEU J 74 " (cutoff:3.500A) removed outlier: 4.416A 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 51 removed outlier: 3.562A pdb=" N ASN B 203 " --> pdb=" O VAL B 21 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'B' and resid 67 through 70 removed outlier: 6.758A pdb=" N LEU B 108 " --> pdb=" O GLU B 70 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'B' and resid 118 through 122 No H-bonds generated for sheet with id= 7 Processing sheet with id= 8, first strand: chain 'B' and resid 148 through 153 No H-bonds generated for sheet with id= 8 Processing sheet with id= 9, first strand: chain 'B' and resid 181 through 184 removed outlier: 3.505A pdb=" N GLN B 190 " --> pdb=" O SER B 183 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'B' and resid 220 through 224 removed outlier: 3.608A pdb=" N PHE B 389 " --> pdb=" O PHE B 223 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'B' and resid 230 through 233 removed outlier: 3.952A pdb=" N THR B 232 " --> pdb=" O TYR B 246 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'B' and resid 260 through 264 Processing sheet with id= 13, first strand: chain 'B' and resid 314 through 318 removed outlier: 5.771A pdb=" N VAL B 348 " --> pdb=" O LEU B 357 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N LEU B 355 " --> pdb=" O HIS B 350 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'B' and resid 660 through 669 removed outlier: 8.091A pdb=" N GLY B 660 " --> pdb=" O LEU B 750 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N VAL B 666 " --> pdb=" O VAL B 744 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N VAL B 744 " --> pdb=" O VAL B 666 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ASP B 742 " --> pdb=" O VAL B 668 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'B' and resid 714 through 717 Processing sheet with id= 16, first strand: chain 'B' and resid 719 through 723 removed outlier: 7.093A pdb=" N LEU B 719 " --> pdb=" O VAL B 730 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N VAL B 730 " --> pdb=" O LEU B 719 " (cutoff:3.500A) removed outlier: 4.272A pdb=" N ARG B 728 " --> pdb=" O LEU B 721 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N THR B 723 " --> pdb=" O VAL B 726 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'B' and resid 786 through 790 removed outlier: 3.733A pdb=" N CYS B1630 " --> pdb=" O VAL B 787 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'B' and resid 838 through 841 removed outlier: 5.973A pdb=" N GLN B1198 " --> pdb=" O GLY B 841 " (cutoff:3.500A) removed outlier: 7.102A pdb=" N VAL B1199 " --> pdb=" O VAL B1095 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N VAL B1095 " --> pdb=" O VAL B1199 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N HIS B1201 " --> pdb=" O GLU B1093 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU B1093 " --> pdb=" O HIS B1201 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N GLU B1091 " --> pdb=" O ASN B1203 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N GLY B1086 " --> pdb=" O LEU B1155 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N ASP B1147 " --> pdb=" O ALA B1094 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'B' and resid 891 through 894 removed outlier: 3.711A pdb=" N GLY B 894 " --> pdb=" O HIS B 904 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'B' and resid 938 through 941 Processing sheet with id= 21, first strand: chain 'B' and resid 1135 through 1139 removed outlier: 3.552A pdb=" N GLY B1135 " --> pdb=" O HIS B1133 " (cutoff:3.500A) removed outlier: 4.811A pdb=" N GLY B1129 " --> pdb=" O PHE B1139 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N VAL B1123 " --> pdb=" O TRP B1132 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N GLY B1126 " --> pdb=" O MET B1100 " (cutoff:3.500A) removed outlier: 7.741A pdb=" N MET B1100 " --> pdb=" O GLY B1126 " (cutoff:3.500A) removed outlier: 6.832A pdb=" N GLU B1099 " --> pdb=" O GLY B1195 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ARG B1101 " --> pdb=" O SER B1193 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N ALA B1077 " --> pdb=" O PRO B1190 " (cutoff:3.500A) removed outlier: 9.782A pdb=" N VAL B1072 " --> pdb=" O SER B1241 " (cutoff:3.500A) removed outlier: 8.047A pdb=" N SER B1241 " --> pdb=" O VAL B1072 " (cutoff:3.500A) removed outlier: 5.589A pdb=" N ILE B1074 " --> pdb=" O SER B1239 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'B' and resid 1254 through 1262 removed outlier: 6.706A pdb=" N HIS B1254 " --> pdb=" O ARG B1275 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N GLU B1256 " --> pdb=" O ALA B1273 " (cutoff:3.500A) removed outlier: 4.761A pdb=" N CYS B1269 " --> pdb=" O MET B1260 " (cutoff:3.500A) removed outlier: 5.199A pdb=" N GLY B1262 " --> pdb=" O PRO B1267 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'B' and resid 1734 through 1737 Processing sheet with id= 24, first strand: chain 'B' and resid 2775 through 2778 removed outlier: 3.728A pdb=" N GLY B2778 " --> pdb=" O HIS B2788 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'B' and resid 4177 through 4184 removed outlier: 5.594A pdb=" N TYR B4177 " --> pdb=" O ILE B4197 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'B' and resid 4581 through 4584 removed outlier: 3.511A pdb=" N TYR B4630 " --> pdb=" O LYS B4581 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'E' and resid 47 through 51 removed outlier: 3.561A pdb=" N ASN E 203 " --> pdb=" O VAL E 21 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'E' and resid 67 through 70 removed outlier: 6.759A pdb=" N LEU E 108 " --> pdb=" O GLU E 70 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'E' and resid 118 through 122 No H-bonds generated for sheet with id= 29 Processing sheet with id= 30, first strand: chain 'E' and resid 148 through 153 No H-bonds generated for sheet with id= 30 Processing sheet with id= 31, first strand: chain 'E' and resid 181 through 184 removed outlier: 3.505A pdb=" N GLN E 190 " --> pdb=" O SER E 183 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'E' and resid 220 through 224 removed outlier: 3.608A pdb=" N PHE E 389 " --> pdb=" O PHE E 223 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'E' and resid 230 through 233 removed outlier: 3.953A pdb=" N THR E 232 " --> pdb=" O TYR E 246 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'E' and resid 260 through 264 Processing sheet with id= 35, first strand: chain 'E' and resid 314 through 318 removed outlier: 5.771A pdb=" N VAL E 348 " --> pdb=" O LEU E 357 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N LEU E 355 " --> pdb=" O HIS E 350 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'E' and resid 660 through 669 removed outlier: 8.091A pdb=" N GLY E 660 " --> pdb=" O LEU E 750 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N VAL E 666 " --> pdb=" O VAL E 744 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N VAL E 744 " --> pdb=" O VAL E 666 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ASP E 742 " --> pdb=" O VAL E 668 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'E' and resid 714 through 717 Processing sheet with id= 38, first strand: chain 'E' and resid 719 through 723 removed outlier: 7.093A pdb=" N LEU E 719 " --> pdb=" O VAL E 730 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N VAL E 730 " --> pdb=" O LEU E 719 " (cutoff:3.500A) removed outlier: 4.272A pdb=" N ARG E 728 " --> pdb=" O LEU E 721 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N THR E 723 " --> pdb=" O VAL E 726 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'E' and resid 786 through 790 removed outlier: 3.733A pdb=" N CYS E1630 " --> pdb=" O VAL E 787 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'E' and resid 838 through 841 removed outlier: 5.973A pdb=" N GLN E1198 " --> pdb=" O GLY E 841 " (cutoff:3.500A) removed outlier: 7.102A pdb=" N VAL E1199 " --> pdb=" O VAL E1095 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N VAL E1095 " --> pdb=" O VAL E1199 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N HIS E1201 " --> pdb=" O GLU E1093 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLU E1093 " --> pdb=" O HIS E1201 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N GLU E1091 " --> pdb=" O ASN E1203 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N GLY E1086 " --> pdb=" O LEU E1155 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N ASP E1147 " --> pdb=" O ALA E1094 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'E' and resid 891 through 894 removed outlier: 3.711A pdb=" N GLY E 894 " --> pdb=" O HIS E 904 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'E' and resid 938 through 941 Processing sheet with id= 43, first strand: chain 'E' and resid 1135 through 1139 removed outlier: 3.551A pdb=" N GLY E1135 " --> pdb=" O HIS E1133 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N GLY E1129 " --> pdb=" O PHE E1139 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N VAL E1123 " --> pdb=" O TRP E1132 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N GLY E1126 " --> pdb=" O MET E1100 " (cutoff:3.500A) removed outlier: 7.741A pdb=" N MET E1100 " --> pdb=" O GLY E1126 " (cutoff:3.500A) removed outlier: 6.833A pdb=" N GLU E1099 " --> pdb=" O GLY E1195 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ARG E1101 " --> pdb=" O SER E1193 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N ALA E1077 " --> pdb=" O PRO E1190 " (cutoff:3.500A) removed outlier: 9.782A pdb=" N VAL E1072 " --> pdb=" O SER E1241 " (cutoff:3.500A) removed outlier: 8.047A pdb=" N SER E1241 " --> pdb=" O VAL E1072 " (cutoff:3.500A) removed outlier: 5.589A pdb=" N ILE E1074 " --> pdb=" O SER E1239 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'E' and resid 1254 through 1262 removed outlier: 6.706A pdb=" N HIS E1254 " --> pdb=" O ARG E1275 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N GLU E1256 " --> pdb=" O ALA E1273 " (cutoff:3.500A) removed outlier: 4.762A pdb=" N CYS E1269 " --> pdb=" O MET E1260 " (cutoff:3.500A) removed outlier: 5.198A pdb=" N GLY E1262 " --> pdb=" O PRO E1267 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'E' and resid 1734 through 1737 Processing sheet with id= 46, first strand: chain 'E' and resid 2775 through 2778 removed outlier: 3.728A pdb=" N GLY E2778 " --> pdb=" O HIS E2788 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'E' and resid 4177 through 4184 removed outlier: 5.594A pdb=" N TYR E4177 " --> pdb=" O ILE E4197 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'E' and resid 4581 through 4584 removed outlier: 3.512A pdb=" N TYR E4630 " --> pdb=" O LYS E4581 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'I' and resid 47 through 51 removed outlier: 3.561A pdb=" N ASN I 203 " --> pdb=" O VAL I 21 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'I' and resid 67 through 70 removed outlier: 6.758A pdb=" N LEU I 108 " --> pdb=" O GLU I 70 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'I' and resid 118 through 122 No H-bonds generated for sheet with id= 51 Processing sheet with id= 52, first strand: chain 'I' and resid 148 through 153 No H-bonds generated for sheet with id= 52 Processing sheet with id= 53, first strand: chain 'I' and resid 181 through 184 removed outlier: 3.505A pdb=" N GLN I 190 " --> pdb=" O SER I 183 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'I' and resid 220 through 224 removed outlier: 3.608A pdb=" N PHE I 389 " --> pdb=" O PHE I 223 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'I' and resid 230 through 233 removed outlier: 3.953A pdb=" N THR I 232 " --> pdb=" O TYR I 246 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'I' and resid 260 through 264 Processing sheet with id= 57, first strand: chain 'I' and resid 314 through 318 removed outlier: 5.771A pdb=" N VAL I 348 " --> pdb=" O LEU I 357 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N LEU I 355 " --> pdb=" O HIS I 350 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'I' and resid 660 through 669 removed outlier: 8.092A pdb=" N GLY I 660 " --> pdb=" O LEU I 750 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N VAL I 666 " --> pdb=" O VAL I 744 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N VAL I 744 " --> pdb=" O VAL I 666 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N ASP I 742 " --> pdb=" O VAL I 668 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'I' and resid 714 through 717 Processing sheet with id= 60, first strand: chain 'I' and resid 719 through 723 removed outlier: 7.094A pdb=" N LEU I 719 " --> pdb=" O VAL I 730 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N VAL I 730 " --> pdb=" O LEU I 719 " (cutoff:3.500A) removed outlier: 4.273A pdb=" N ARG I 728 " --> pdb=" O LEU I 721 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N THR I 723 " --> pdb=" O VAL I 726 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'I' and resid 786 through 790 removed outlier: 3.733A pdb=" N CYS I1630 " --> pdb=" O VAL I 787 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'I' and resid 838 through 841 removed outlier: 5.973A pdb=" N GLN I1198 " --> pdb=" O GLY I 841 " (cutoff:3.500A) removed outlier: 7.102A pdb=" N VAL I1199 " --> pdb=" O VAL I1095 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N VAL I1095 " --> pdb=" O VAL I1199 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N HIS I1201 " --> pdb=" O GLU I1093 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU I1093 " --> pdb=" O HIS I1201 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N GLU I1091 " --> pdb=" O ASN I1203 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N GLY I1086 " --> pdb=" O LEU I1155 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N ASP I1147 " --> pdb=" O ALA I1094 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'I' and resid 891 through 894 removed outlier: 3.711A pdb=" N GLY I 894 " --> pdb=" O HIS I 904 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'I' and resid 938 through 941 Processing sheet with id= 65, first strand: chain 'I' and resid 1135 through 1139 removed outlier: 3.551A pdb=" N GLY I1135 " --> pdb=" O HIS I1133 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N GLY I1129 " --> pdb=" O PHE I1139 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N VAL I1123 " --> pdb=" O TRP I1132 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N GLY I1126 " --> pdb=" O MET I1100 " (cutoff:3.500A) removed outlier: 7.741A pdb=" N MET I1100 " --> pdb=" O GLY I1126 " (cutoff:3.500A) removed outlier: 6.833A pdb=" N GLU I1099 " --> pdb=" O GLY I1195 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ARG I1101 " --> pdb=" O SER I1193 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N ALA I1077 " --> pdb=" O PRO I1190 " (cutoff:3.500A) removed outlier: 9.782A pdb=" N VAL I1072 " --> pdb=" O SER I1241 " (cutoff:3.500A) removed outlier: 8.047A pdb=" N SER I1241 " --> pdb=" O VAL I1072 " (cutoff:3.500A) removed outlier: 5.589A pdb=" N ILE I1074 " --> pdb=" O SER I1239 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'I' and resid 1254 through 1262 removed outlier: 6.706A pdb=" N HIS I1254 " --> pdb=" O ARG I1275 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N GLU I1256 " --> pdb=" O ALA I1273 " (cutoff:3.500A) removed outlier: 4.761A pdb=" N CYS I1269 " --> pdb=" O MET I1260 " (cutoff:3.500A) removed outlier: 5.199A pdb=" N GLY I1262 " --> pdb=" O PRO I1267 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'I' and resid 1734 through 1737 Processing sheet with id= 68, first strand: chain 'I' and resid 2775 through 2778 removed outlier: 3.728A pdb=" N GLY I2778 " --> pdb=" O HIS I2788 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'I' and resid 4177 through 4184 removed outlier: 5.593A pdb=" N TYR I4177 " --> pdb=" O ILE I4197 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'I' and resid 4581 through 4584 removed outlier: 3.511A pdb=" N TYR I4630 " --> pdb=" O LYS I4581 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'G' and resid 47 through 51 removed outlier: 3.562A pdb=" N ASN G 203 " --> pdb=" O VAL G 21 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'G' and resid 67 through 70 removed outlier: 6.758A pdb=" N LEU G 108 " --> pdb=" O GLU G 70 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'G' and resid 118 through 122 No H-bonds generated for sheet with id= 73 Processing sheet with id= 74, first strand: chain 'G' and resid 148 through 153 No H-bonds generated for sheet with id= 74 Processing sheet with id= 75, first strand: chain 'G' and resid 181 through 184 removed outlier: 3.505A pdb=" N GLN G 190 " --> pdb=" O SER G 183 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'G' and resid 220 through 224 removed outlier: 3.608A pdb=" N PHE G 389 " --> pdb=" O PHE G 223 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'G' and resid 230 through 233 removed outlier: 3.952A pdb=" N THR G 232 " --> pdb=" O TYR G 246 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'G' and resid 260 through 264 Processing sheet with id= 79, first strand: chain 'G' and resid 314 through 318 removed outlier: 5.771A pdb=" N VAL G 348 " --> pdb=" O LEU G 357 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N LEU G 355 " --> pdb=" O HIS G 350 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 'G' and resid 660 through 669 removed outlier: 8.092A pdb=" N GLY G 660 " --> pdb=" O LEU G 750 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N VAL G 666 " --> pdb=" O VAL G 744 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N VAL G 744 " --> pdb=" O VAL G 666 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ASP G 742 " --> pdb=" O VAL G 668 " (cutoff:3.500A) Processing sheet with id= 81, first strand: chain 'G' and resid 714 through 717 Processing sheet with id= 82, first strand: chain 'G' and resid 719 through 723 removed outlier: 7.093A pdb=" N LEU G 719 " --> pdb=" O VAL G 730 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N VAL G 730 " --> pdb=" O LEU G 719 " (cutoff:3.500A) removed outlier: 4.271A pdb=" N ARG G 728 " --> pdb=" O LEU G 721 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N THR G 723 " --> pdb=" O VAL G 726 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain 'G' and resid 786 through 790 removed outlier: 3.733A pdb=" N CYS G1630 " --> pdb=" O VAL G 787 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain 'G' and resid 838 through 841 removed outlier: 5.973A pdb=" N GLN G1198 " --> pdb=" O GLY G 841 " (cutoff:3.500A) removed outlier: 7.103A pdb=" N VAL G1199 " --> pdb=" O VAL G1095 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N VAL G1095 " --> pdb=" O VAL G1199 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N HIS G1201 " --> pdb=" O GLU G1093 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU G1093 " --> pdb=" O HIS G1201 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N GLU G1091 " --> pdb=" O ASN G1203 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N GLY G1086 " --> pdb=" O LEU G1155 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N ASP G1147 " --> pdb=" O ALA G1094 " (cutoff:3.500A) Processing sheet with id= 85, first strand: chain 'G' and resid 891 through 894 removed outlier: 3.711A pdb=" N GLY G 894 " --> pdb=" O HIS G 904 " (cutoff:3.500A) Processing sheet with id= 86, first strand: chain 'G' and resid 938 through 941 Processing sheet with id= 87, first strand: chain 'G' and resid 1135 through 1139 removed outlier: 3.551A pdb=" N GLY G1135 " --> pdb=" O HIS G1133 " (cutoff:3.500A) removed outlier: 4.811A pdb=" N GLY G1129 " --> pdb=" O PHE G1139 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N VAL G1123 " --> pdb=" O TRP G1132 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N GLY G1126 " --> pdb=" O MET G1100 " (cutoff:3.500A) removed outlier: 7.740A pdb=" N MET G1100 " --> pdb=" O GLY G1126 " (cutoff:3.500A) removed outlier: 6.833A pdb=" N GLU G1099 " --> pdb=" O GLY G1195 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ARG G1101 " --> pdb=" O SER G1193 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N ALA G1077 " --> pdb=" O PRO G1190 " (cutoff:3.500A) removed outlier: 9.782A pdb=" N VAL G1072 " --> pdb=" O SER G1241 " (cutoff:3.500A) removed outlier: 8.047A pdb=" N SER G1241 " --> pdb=" O VAL G1072 " (cutoff:3.500A) removed outlier: 5.589A pdb=" N ILE G1074 " --> pdb=" O SER G1239 " (cutoff:3.500A) Processing sheet with id= 88, first strand: chain 'G' and resid 1254 through 1262 removed outlier: 6.706A pdb=" N HIS G1254 " --> pdb=" O ARG G1275 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N GLU G1256 " --> pdb=" O ALA G1273 " (cutoff:3.500A) removed outlier: 4.762A pdb=" N CYS G1269 " --> pdb=" O MET G1260 " (cutoff:3.500A) removed outlier: 5.199A pdb=" N GLY G1262 " --> pdb=" O PRO G1267 " (cutoff:3.500A) Processing sheet with id= 89, first strand: chain 'G' and resid 1734 through 1737 Processing sheet with id= 90, first strand: chain 'G' and resid 2775 through 2778 removed outlier: 3.728A pdb=" N GLY G2778 " --> pdb=" O HIS G2788 " (cutoff:3.500A) Processing sheet with id= 91, first strand: chain 'G' and resid 4177 through 4184 removed outlier: 5.594A pdb=" N TYR G4177 " --> pdb=" O ILE G4197 " (cutoff:3.500A) Processing sheet with id= 92, first strand: chain 'G' and resid 4581 through 4584 removed outlier: 3.511A pdb=" N TYR G4630 " --> pdb=" O LYS G4581 " (cutoff:3.500A) 3812 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: 64.28 Time building geometry restraints manager: 37.02 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: 20760 1.31 - 1.44: 31373 1.44 - 1.56: 70547 1.56 - 1.69: 20 1.69 - 1.82: 1020 Bond restraints: 123720 Sorted by residual: bond pdb=" C4 ATP E5101 " pdb=" C5 ATP E5101 " ideal model delta sigma weight residual 1.388 1.460 -0.072 1.00e-02 1.00e+04 5.12e+01 bond pdb=" C4 ATP G5101 " pdb=" C5 ATP G5101 " ideal model delta sigma weight residual 1.388 1.459 -0.071 1.00e-02 1.00e+04 4.99e+01 bond pdb=" C4 ATP B5101 " pdb=" C5 ATP B5101 " ideal model delta sigma weight residual 1.388 1.459 -0.071 1.00e-02 1.00e+04 4.99e+01 bond pdb=" C4 ATP I5101 " pdb=" C5 ATP I5101 " ideal model delta sigma weight residual 1.388 1.458 -0.070 1.00e-02 1.00e+04 4.94e+01 bond pdb=" C5 ATP I5101 " pdb=" C6 ATP I5101 " ideal model delta sigma weight residual 1.409 1.466 -0.057 1.00e-02 1.00e+04 3.30e+01 ... (remaining 123715 not shown) Histogram of bond angle deviations from ideal: 98.37 - 106.61: 3672 106.61 - 114.85: 72763 114.85 - 123.09: 83738 123.09 - 131.32: 8291 131.32 - 139.56: 272 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 139.87 122.87 17.00 1.00e+00 1.00e+00 2.89e+02 angle pdb=" PB ATP B5101 " pdb=" O3B ATP B5101 " pdb=" PG ATP B5101 " ideal model delta sigma weight residual 139.87 122.89 16.98 1.00e+00 1.00e+00 2.88e+02 angle pdb=" PB ATP E5101 " pdb=" O3B ATP E5101 " pdb=" PG ATP E5101 " ideal model delta sigma weight residual 139.87 122.92 16.95 1.00e+00 1.00e+00 2.87e+02 angle pdb=" PB ATP G5101 " pdb=" O3B ATP G5101 " pdb=" PG ATP G5101 " ideal model delta sigma weight residual 139.87 122.93 16.94 1.00e+00 1.00e+00 2.87e+02 angle pdb=" PA ATP G5101 " pdb=" O3A ATP G5101 " pdb=" PB ATP G5101 " ideal model delta sigma weight residual 136.83 123.92 12.91 1.00e+00 1.00e+00 1.67e+02 ... (remaining 168731 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 16.04: 70800 16.04 - 32.08: 2229 32.08 - 48.12: 674 48.12 - 64.16: 57 64.16 - 80.19: 108 Dihedral angle restraints: 73868 sinusoidal: 23792 harmonic: 50076 Sorted by residual: dihedral pdb=" CA ASP E1828 " pdb=" C ASP E1828 " pdb=" N PRO E1829 " pdb=" CA PRO E1829 " ideal model delta harmonic sigma weight residual -180.00 -125.33 -54.67 0 5.00e+00 4.00e-02 1.20e+02 dihedral pdb=" CA ASP B1828 " pdb=" C ASP B1828 " pdb=" N PRO B1829 " pdb=" CA PRO B1829 " ideal model delta harmonic sigma weight residual -180.00 -125.34 -54.66 0 5.00e+00 4.00e-02 1.19e+02 dihedral pdb=" CA ASP G1828 " pdb=" C ASP G1828 " pdb=" N PRO G1829 " pdb=" CA PRO G1829 " ideal model delta harmonic sigma weight residual -180.00 -125.35 -54.65 0 5.00e+00 4.00e-02 1.19e+02 ... (remaining 73865 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.077: 17778 0.077 - 0.154: 1747 0.154 - 0.231: 139 0.231 - 0.308: 40 0.308 - 0.385: 16 Chirality restraints: 19720 Sorted by residual: chirality pdb=" CB VAL E4666 " pdb=" CA VAL E4666 " pdb=" CG1 VAL E4666 " pdb=" CG2 VAL E4666 " both_signs ideal model delta sigma weight residual False -2.63 -2.24 -0.38 2.00e-01 2.50e+01 3.71e+00 chirality pdb=" CB VAL I4666 " pdb=" CA VAL I4666 " pdb=" CG1 VAL I4666 " pdb=" CG2 VAL I4666 " both_signs ideal model delta sigma weight residual False -2.63 -2.25 -0.38 2.00e-01 2.50e+01 3.67e+00 chirality pdb=" CB VAL B4666 " pdb=" CA VAL B4666 " pdb=" CG1 VAL B4666 " pdb=" CG2 VAL B4666 " both_signs ideal model delta sigma weight residual False -2.63 -2.25 -0.38 2.00e-01 2.50e+01 3.66e+00 ... (remaining 19717 not shown) Planarity restraints: 22200 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C TRP G2807 " -0.067 5.00e-02 4.00e+02 1.01e-01 1.62e+01 pdb=" N PRO G2808 " 0.174 5.00e-02 4.00e+02 pdb=" CA PRO G2808 " -0.053 5.00e-02 4.00e+02 pdb=" CD PRO G2808 " -0.055 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C TRP I2807 " 0.067 5.00e-02 4.00e+02 1.00e-01 1.62e+01 pdb=" N PRO I2808 " -0.174 5.00e-02 4.00e+02 pdb=" CA PRO I2808 " 0.053 5.00e-02 4.00e+02 pdb=" CD PRO I2808 " 0.055 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C TRP B2807 " 0.067 5.00e-02 4.00e+02 1.00e-01 1.61e+01 pdb=" N PRO B2808 " -0.174 5.00e-02 4.00e+02 pdb=" CA PRO B2808 " 0.053 5.00e-02 4.00e+02 pdb=" CD PRO B2808 " 0.055 5.00e-02 4.00e+02 ... (remaining 22197 not shown) Histogram of nonbonded interaction distances: 1.37 - 2.08: 12 2.08 - 2.78: 30922 2.78 - 3.49: 155839 3.49 - 4.19: 266849 4.19 - 4.90: 440143 Nonbonded interactions: 893765 Sorted by model distance: 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 I3557 " pdb=" CB UNK I3561 " model vdw 1.373 3.440 nonbonded pdb=" CB UNK E1297 " pdb=" O UNK E1452 " model vdw 1.374 3.440 nonbonded pdb=" O UNK G3557 " pdb=" CB UNK G3561 " model vdw 1.374 3.440 ... (remaining 893760 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: 2.630 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.510 Construct map_model_manager: 0.080 Extract box with map and model: 17.950 Check model and map are aligned: 1.270 Set scattering table: 0.840 Process input model: 283.420 Find NCS groups from input model: 6.260 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: 0.010 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: 315.800 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7720 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.106 123720 Z= 0.286 Angle : 0.884 18.066 168736 Z= 0.469 Chirality : 0.049 0.385 19720 Planarity : 0.007 0.101 22200 Dihedral : 10.079 80.194 41300 Min Nonbonded Distance : 1.373 Molprobity Statistics. All-atom Clashscore : 4.46 Ramachandran Plot: Outliers : 0.18 % Allowed : 9.90 % Favored : 89.92 % Rotamer: Outliers : 0.54 % Allowed : 2.98 % Favored : 96.47 % Cbeta Deviations : 0.02 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 3.66 % Twisted General : 0.31 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.98 (0.05), residues: 13356 helix: -3.80 (0.04), residues: 5428 sheet: -2.28 (0.16), residues: 972 loop : -3.05 (0.06), residues: 6956 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.003 TRP E5019 HIS 0.010 0.002 HIS E1775 PHE 0.022 0.002 PHE I3669 TYR 0.030 0.002 TYR G1711 ARG 0.011 0.001 ARG E4913 *********************** 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 2422 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 56 poor density : 2366 time to evaluate : 9.219 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: F 3 GLU cc_start: 0.9040 (mt-10) cc_final: 0.8619 (mp0) REVERT: F 29 MET cc_start: 0.7694 (tpp) cc_final: 0.7418 (tpt) REVERT: F 36 PHE cc_start: 0.8577 (p90) cc_final: 0.8083 (p90) REVERT: F 103 LEU cc_start: 0.9073 (tp) cc_final: 0.8763 (tp) REVERT: F 106 LEU cc_start: 0.8481 (mt) cc_final: 0.8117 (pt) REVERT: A 3 GLU cc_start: 0.8977 (mt-10) cc_final: 0.8458 (mp0) REVERT: A 29 MET cc_start: 0.7731 (tpp) cc_final: 0.7443 (tpt) REVERT: A 36 PHE cc_start: 0.8599 (p90) cc_final: 0.8097 (p90) REVERT: A 73 LYS cc_start: 0.9365 (tttm) cc_final: 0.9006 (tmtt) REVERT: A 103 LEU cc_start: 0.9121 (tp) cc_final: 0.8830 (tp) REVERT: A 106 LEU cc_start: 0.8464 (mt) cc_final: 0.8147 (pt) REVERT: H 3 GLU cc_start: 0.8905 (mt-10) cc_final: 0.8477 (mp0) REVERT: H 29 MET cc_start: 0.7782 (tpp) cc_final: 0.7455 (tpt) REVERT: H 36 PHE cc_start: 0.8622 (p90) cc_final: 0.8154 (p90) REVERT: H 46 PHE cc_start: 0.8883 (t80) cc_final: 0.8676 (t80) REVERT: H 73 LYS cc_start: 0.9360 (tttm) cc_final: 0.9010 (tmtt) REVERT: H 103 LEU cc_start: 0.9078 (tp) cc_final: 0.8771 (tp) REVERT: H 106 LEU cc_start: 0.8133 (mt) cc_final: 0.7917 (pt) REVERT: J 3 GLU cc_start: 0.8933 (mt-10) cc_final: 0.8482 (mp0) REVERT: J 29 MET cc_start: 0.7812 (tpp) cc_final: 0.7490 (tpt) REVERT: J 36 PHE cc_start: 0.8656 (p90) cc_final: 0.8196 (p90) REVERT: J 73 LYS cc_start: 0.9360 (tttm) cc_final: 0.9008 (tmtt) REVERT: J 103 LEU cc_start: 0.9107 (tp) cc_final: 0.8811 (tp) REVERT: J 106 LEU cc_start: 0.8299 (mt) cc_final: 0.8018 (pt) REVERT: B 23 GLN cc_start: 0.8723 (tt0) cc_final: 0.8411 (tp40) REVERT: B 169 LEU cc_start: 0.9547 (mt) cc_final: 0.9236 (mm) REVERT: B 346 CYS cc_start: 0.9207 (m) cc_final: 0.8520 (p) REVERT: B 492 ASP cc_start: 0.8590 (m-30) cc_final: 0.8389 (m-30) REVERT: B 584 LYS cc_start: 0.9311 (mtmt) cc_final: 0.9108 (mtpp) REVERT: B 1595 LEU cc_start: 0.9014 (mt) cc_final: 0.8717 (mp) REVERT: B 1600 LEU cc_start: 0.8192 (OUTLIER) cc_final: 0.7890 (pt) REVERT: B 1944 GLU cc_start: 0.8185 (tm-30) cc_final: 0.7900 (tm-30) REVERT: B 2120 MET cc_start: 0.8972 (mtp) cc_final: 0.8769 (mtm) REVERT: B 2153 MET cc_start: 0.8727 (mmm) cc_final: 0.8351 (mmm) REVERT: B 2208 MET cc_start: 0.9449 (mtp) cc_final: 0.9224 (ttm) REVERT: B 2423 MET cc_start: 0.7862 (ppp) cc_final: 0.6974 (ppp) REVERT: B 3719 ASP cc_start: 0.8463 (t0) cc_final: 0.8186 (t0) REVERT: B 3790 THR cc_start: 0.9469 (p) cc_final: 0.9262 (t) REVERT: B 3805 LEU cc_start: 0.9169 (OUTLIER) cc_final: 0.8544 (pp) REVERT: B 3836 MET cc_start: 0.9507 (ttm) cc_final: 0.9279 (ttm) REVERT: B 3843 ASP cc_start: 0.8809 (m-30) cc_final: 0.8586 (m-30) REVERT: B 3882 GLN cc_start: 0.9232 (tt0) cc_final: 0.8859 (tm-30) REVERT: B 3897 ASN cc_start: 0.9061 (t0) cc_final: 0.8756 (t0) REVERT: B 3906 GLN cc_start: 0.9357 (mp10) cc_final: 0.8907 (mp10) REVERT: B 3917 ILE cc_start: 0.9148 (mt) cc_final: 0.8749 (mm) REVERT: B 3931 SER cc_start: 0.9522 (m) cc_final: 0.9222 (t) REVERT: B 3996 PHE cc_start: 0.8530 (m-10) cc_final: 0.6907 (m-80) REVERT: B 4022 ASP cc_start: 0.8723 (m-30) cc_final: 0.8507 (m-30) REVERT: B 4034 ASN cc_start: 0.8947 (t160) cc_final: 0.8328 (t0) REVERT: B 4095 LYS cc_start: 0.8569 (ttpt) cc_final: 0.8322 (ttpt) REVERT: B 4177 TYR cc_start: 0.9199 (m-80) cc_final: 0.8830 (m-80) REVERT: B 4182 GLU cc_start: 0.8665 (mt-10) cc_final: 0.8343 (mm-30) REVERT: B 4230 LYS cc_start: 0.8880 (ttpt) cc_final: 0.8560 (ttmt) REVERT: B 4231 MET cc_start: 0.9340 (mmt) cc_final: 0.9137 (tpt) REVERT: B 4240 ASP cc_start: 0.8985 (t0) cc_final: 0.8666 (t0) REVERT: B 4565 LEU cc_start: 0.9644 (tp) cc_final: 0.9420 (tt) REVERT: B 4581 LYS cc_start: 0.9538 (tttt) cc_final: 0.9295 (ptmm) REVERT: B 4630 TYR cc_start: 0.7797 (t80) cc_final: 0.7319 (t80) REVERT: B 4645 CYS cc_start: 0.9173 (m) cc_final: 0.8825 (t) REVERT: B 4672 LYS cc_start: 0.9595 (mttt) cc_final: 0.9272 (ttmt) REVERT: B 4732 PHE cc_start: 0.8510 (m-10) cc_final: 0.8285 (m-80) REVERT: B 4769 MET cc_start: 0.7087 (ptm) cc_final: 0.6811 (tpp) REVERT: B 4800 LEU cc_start: 0.9536 (mp) cc_final: 0.9214 (tp) REVERT: B 4958 CYS cc_start: 0.7830 (OUTLIER) cc_final: 0.7075 (t) REVERT: B 4977 THR cc_start: 0.9513 (m) cc_final: 0.9002 (p) REVERT: B 4981 GLU cc_start: 0.8257 (mm-30) cc_final: 0.7874 (mt-10) REVERT: B 4993 MET cc_start: 0.8813 (ttp) cc_final: 0.8612 (tmm) REVERT: B 5007 GLU cc_start: 0.9002 (mt-10) cc_final: 0.8704 (mt-10) REVERT: B 5014 TYR cc_start: 0.8538 (t80) cc_final: 0.8289 (t80) REVERT: B 5020 ASP cc_start: 0.8430 (t70) cc_final: 0.7971 (t0) REVERT: E 23 GLN cc_start: 0.8719 (tt0) cc_final: 0.8436 (tp-100) REVERT: E 169 LEU cc_start: 0.9539 (mt) cc_final: 0.9246 (mm) REVERT: E 346 CYS cc_start: 0.9180 (m) cc_final: 0.8466 (p) REVERT: E 453 GLU cc_start: 0.8818 (tt0) cc_final: 0.8616 (pp20) REVERT: E 492 ASP cc_start: 0.8611 (m-30) cc_final: 0.8384 (m-30) REVERT: E 584 LYS cc_start: 0.9284 (mtmt) cc_final: 0.9083 (mtpp) REVERT: E 1595 LEU cc_start: 0.9022 (mt) cc_final: 0.8722 (mp) REVERT: E 1600 LEU cc_start: 0.8256 (OUTLIER) cc_final: 0.7980 (pt) REVERT: E 1674 CYS cc_start: 0.9422 (t) cc_final: 0.9215 (m) REVERT: E 1694 LEU cc_start: 0.9354 (mp) cc_final: 0.9154 (mp) REVERT: E 1713 ASP cc_start: 0.8340 (t70) cc_final: 0.8056 (t0) REVERT: E 1944 GLU cc_start: 0.8191 (tm-30) cc_final: 0.7912 (tm-30) REVERT: E 2153 MET cc_start: 0.8738 (mmm) cc_final: 0.8373 (mmm) REVERT: E 2208 MET cc_start: 0.9416 (mtp) cc_final: 0.9211 (ttm) REVERT: E 2423 MET cc_start: 0.7949 (ppp) cc_final: 0.7067 (ppp) REVERT: E 3719 ASP cc_start: 0.8446 (t0) cc_final: 0.8150 (t0) REVERT: E 3778 MET cc_start: 0.9408 (ppp) cc_final: 0.9035 (ppp) REVERT: E 3805 LEU cc_start: 0.9238 (OUTLIER) cc_final: 0.8677 (pp) REVERT: E 3817 LEU cc_start: 0.9652 (tp) cc_final: 0.9451 (tp) REVERT: E 3836 MET cc_start: 0.9487 (ttm) cc_final: 0.9090 (ttt) REVERT: E 3843 ASP cc_start: 0.8748 (m-30) cc_final: 0.8519 (m-30) REVERT: E 3882 GLN cc_start: 0.9217 (tt0) cc_final: 0.8862 (tm-30) REVERT: E 3897 ASN cc_start: 0.9032 (t0) cc_final: 0.8709 (t0) REVERT: E 3917 ILE cc_start: 0.9156 (mt) cc_final: 0.8701 (tp) REVERT: E 3925 ARG cc_start: 0.8769 (mtm110) cc_final: 0.8381 (ttp80) REVERT: E 3928 GLU cc_start: 0.9159 (tt0) cc_final: 0.8754 (tt0) REVERT: E 3931 SER cc_start: 0.9537 (m) cc_final: 0.9221 (t) REVERT: E 3996 PHE cc_start: 0.8470 (m-10) cc_final: 0.6877 (m-80) REVERT: E 4021 LYS cc_start: 0.9371 (ttpt) cc_final: 0.8981 (ptmm) REVERT: E 4057 MET cc_start: 0.8888 (mtp) cc_final: 0.8665 (mtm) REVERT: E 4064 MET cc_start: 0.9243 (mtm) cc_final: 0.8974 (mtp) REVERT: E 4095 LYS cc_start: 0.8579 (ttpt) cc_final: 0.8259 (ttpt) REVERT: E 4177 TYR cc_start: 0.9225 (m-80) cc_final: 0.8830 (m-80) REVERT: E 4182 GLU cc_start: 0.8610 (mt-10) cc_final: 0.8286 (mm-30) REVERT: E 4230 LYS cc_start: 0.8953 (ttpt) cc_final: 0.8610 (ttmt) REVERT: E 4702 ASP cc_start: 0.8860 (m-30) cc_final: 0.8656 (m-30) REVERT: E 4732 PHE cc_start: 0.8403 (m-10) cc_final: 0.8198 (m-80) REVERT: E 4769 MET cc_start: 0.7014 (ptm) cc_final: 0.6782 (tpp) REVERT: E 4800 LEU cc_start: 0.9552 (mp) cc_final: 0.9251 (tp) REVERT: E 4957 LYS cc_start: 0.9040 (OUTLIER) cc_final: 0.8340 (ttpp) REVERT: E 4958 CYS cc_start: 0.7856 (OUTLIER) cc_final: 0.7085 (t) REVERT: E 4977 THR cc_start: 0.9477 (m) cc_final: 0.8886 (p) REVERT: E 4981 GLU cc_start: 0.8140 (mm-30) cc_final: 0.7845 (mt-10) REVERT: E 4989 MET cc_start: 0.8238 (ttt) cc_final: 0.7922 (ttt) REVERT: E 5007 GLU cc_start: 0.9046 (mt-10) cc_final: 0.8662 (mt-10) REVERT: E 5014 TYR cc_start: 0.8622 (t80) cc_final: 0.8347 (t80) REVERT: E 5020 ASP cc_start: 0.8318 (t70) cc_final: 0.7933 (t0) REVERT: I 23 GLN cc_start: 0.8680 (tt0) cc_final: 0.8396 (tp-100) REVERT: I 169 LEU cc_start: 0.9540 (mt) cc_final: 0.8886 (mp) REVERT: I 346 CYS cc_start: 0.9105 (m) cc_final: 0.8433 (p) REVERT: I 492 ASP cc_start: 0.8626 (m-30) cc_final: 0.8401 (m-30) REVERT: I 1595 LEU cc_start: 0.9018 (mt) cc_final: 0.8714 (mp) REVERT: I 1600 LEU cc_start: 0.8344 (OUTLIER) cc_final: 0.8068 (pt) REVERT: I 1674 CYS cc_start: 0.9431 (t) cc_final: 0.9220 (m) REVERT: I 1713 ASP cc_start: 0.8329 (t70) cc_final: 0.8010 (t0) REVERT: I 1944 GLU cc_start: 0.8181 (tm-30) cc_final: 0.7897 (tm-30) REVERT: I 2153 MET cc_start: 0.8736 (mmm) cc_final: 0.8375 (mmm) REVERT: I 2423 MET cc_start: 0.7883 (ppp) cc_final: 0.7508 (ppp) REVERT: I 3719 ASP cc_start: 0.8457 (t0) cc_final: 0.8131 (t0) REVERT: I 3778 MET cc_start: 0.9428 (ppp) cc_final: 0.9067 (ppp) REVERT: I 3805 LEU cc_start: 0.9189 (OUTLIER) cc_final: 0.8616 (pp) REVERT: I 3817 LEU cc_start: 0.9656 (tp) cc_final: 0.9453 (tp) REVERT: I 3836 MET cc_start: 0.9494 (ttm) cc_final: 0.9097 (ttt) REVERT: I 3843 ASP cc_start: 0.8763 (m-30) cc_final: 0.8550 (m-30) REVERT: I 3882 GLN cc_start: 0.9222 (tt0) cc_final: 0.8872 (tm-30) REVERT: I 3897 ASN cc_start: 0.9007 (t0) cc_final: 0.8686 (t0) REVERT: I 3917 ILE cc_start: 0.9174 (mt) cc_final: 0.8715 (tp) REVERT: I 3925 ARG cc_start: 0.8768 (mtm110) cc_final: 0.8388 (ttp80) REVERT: I 3928 GLU cc_start: 0.9147 (tt0) cc_final: 0.8876 (tt0) REVERT: I 3931 SER cc_start: 0.9535 (m) cc_final: 0.9266 (t) REVERT: I 3996 PHE cc_start: 0.8477 (m-10) cc_final: 0.6782 (m-80) REVERT: I 4021 LYS cc_start: 0.9371 (ttpt) cc_final: 0.8974 (ptmm) REVERT: I 4034 ASN cc_start: 0.9025 (t160) cc_final: 0.8412 (t0) REVERT: I 4035 VAL cc_start: 0.8679 (p) cc_final: 0.8310 (t) REVERT: I 4057 MET cc_start: 0.8879 (mtp) cc_final: 0.8663 (mtm) REVERT: I 4064 MET cc_start: 0.9248 (mtm) cc_final: 0.9002 (mtp) REVERT: I 4095 LYS cc_start: 0.8603 (ttpt) cc_final: 0.8288 (ttpt) REVERT: I 4177 TYR cc_start: 0.9229 (m-80) cc_final: 0.8845 (m-80) REVERT: I 4182 GLU cc_start: 0.8570 (mt-10) cc_final: 0.8307 (mm-30) REVERT: I 4230 LYS cc_start: 0.8927 (ttpt) cc_final: 0.8605 (ttmt) REVERT: I 4672 LYS cc_start: 0.9583 (mttt) cc_final: 0.9345 (mttp) REVERT: I 4800 LEU cc_start: 0.9557 (mp) cc_final: 0.9253 (tp) REVERT: I 4957 LYS cc_start: 0.9039 (OUTLIER) cc_final: 0.8394 (ttpp) REVERT: I 4958 CYS cc_start: 0.7891 (OUTLIER) cc_final: 0.7094 (t) REVERT: I 4977 THR cc_start: 0.9481 (m) cc_final: 0.8913 (p) REVERT: I 4981 GLU cc_start: 0.8221 (mm-30) cc_final: 0.7867 (mt-10) REVERT: I 5007 GLU cc_start: 0.9024 (mt-10) cc_final: 0.8643 (mt-10) REVERT: I 5014 TYR cc_start: 0.8562 (t80) cc_final: 0.8289 (t80) REVERT: I 5020 ASP cc_start: 0.8396 (t70) cc_final: 0.8024 (t0) REVERT: G 23 GLN cc_start: 0.8719 (tt0) cc_final: 0.8454 (tp-100) REVERT: G 169 LEU cc_start: 0.9535 (mt) cc_final: 0.8920 (mp) REVERT: G 346 CYS cc_start: 0.9118 (m) cc_final: 0.8433 (p) REVERT: G 492 ASP cc_start: 0.8625 (m-30) cc_final: 0.8390 (m-30) REVERT: G 584 LYS cc_start: 0.9299 (mtmt) cc_final: 0.9088 (mtpp) REVERT: G 1595 LEU cc_start: 0.9019 (mt) cc_final: 0.8714 (mp) REVERT: G 1600 LEU cc_start: 0.8331 (OUTLIER) cc_final: 0.7968 (pt) REVERT: G 1674 CYS cc_start: 0.9434 (t) cc_final: 0.9217 (m) REVERT: G 1713 ASP cc_start: 0.8332 (t70) cc_final: 0.8002 (t0) REVERT: G 1944 GLU cc_start: 0.8184 (tm-30) cc_final: 0.7900 (tm-30) REVERT: G 2153 MET cc_start: 0.8730 (mmm) cc_final: 0.8370 (mmm) REVERT: G 2423 MET cc_start: 0.7957 (ppp) cc_final: 0.7586 (ppp) REVERT: G 3719 ASP cc_start: 0.8455 (t0) cc_final: 0.8133 (t0) REVERT: G 3778 MET cc_start: 0.9410 (ppp) cc_final: 0.9038 (ppp) REVERT: G 3805 LEU cc_start: 0.9243 (OUTLIER) cc_final: 0.8698 (pp) REVERT: G 3836 MET cc_start: 0.9487 (ttm) cc_final: 0.9103 (ttt) REVERT: G 3843 ASP cc_start: 0.8768 (m-30) cc_final: 0.8557 (m-30) REVERT: G 3882 GLN cc_start: 0.9216 (tt0) cc_final: 0.8873 (tm-30) REVERT: G 3897 ASN cc_start: 0.9046 (t0) cc_final: 0.8722 (t0) REVERT: G 3917 ILE cc_start: 0.9163 (mt) cc_final: 0.8710 (tp) REVERT: G 3925 ARG cc_start: 0.8783 (mtm110) cc_final: 0.8367 (ttp80) REVERT: G 3928 GLU cc_start: 0.9168 (tt0) cc_final: 0.8855 (tt0) REVERT: G 3931 SER cc_start: 0.9537 (m) cc_final: 0.9261 (t) REVERT: G 4021 LYS cc_start: 0.9373 (ttpt) cc_final: 0.8988 (ptmm) REVERT: G 4057 MET cc_start: 0.8882 (mtp) cc_final: 0.8650 (mtm) REVERT: G 4064 MET cc_start: 0.9246 (mtm) cc_final: 0.8997 (mtp) REVERT: G 4095 LYS cc_start: 0.8592 (ttpt) cc_final: 0.8275 (ttpt) REVERT: G 4177 TYR cc_start: 0.9229 (m-80) cc_final: 0.8831 (m-80) REVERT: G 4230 LYS cc_start: 0.8942 (ttpt) cc_final: 0.8593 (ttmt) REVERT: G 4672 LYS cc_start: 0.9594 (mttt) cc_final: 0.9364 (mttp) REVERT: G 4800 LEU cc_start: 0.9550 (mp) cc_final: 0.9254 (tp) REVERT: G 4957 LYS cc_start: 0.9047 (OUTLIER) cc_final: 0.8351 (ttpp) REVERT: G 4958 CYS cc_start: 0.7892 (OUTLIER) cc_final: 0.7054 (t) REVERT: G 4977 THR cc_start: 0.9473 (m) cc_final: 0.8877 (p) REVERT: G 4981 GLU cc_start: 0.8198 (mm-30) cc_final: 0.7852 (mt-10) REVERT: G 4989 MET cc_start: 0.8270 (ttt) cc_final: 0.7975 (ttt) REVERT: G 5007 GLU cc_start: 0.9028 (mt-10) cc_final: 0.8654 (mt-10) REVERT: G 5014 TYR cc_start: 0.8560 (t80) cc_final: 0.8340 (t80) REVERT: G 5020 ASP cc_start: 0.8388 (t70) cc_final: 0.8084 (t0) outliers start: 56 outliers final: 13 residues processed: 2414 average time/residue: 1.0008 time to fit residues: 4204.2259 Evaluate side-chains 1292 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 1264 time to evaluate : 9.196 ------------------------------------------------------------------------------- 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: 8.9990 chunk 30 optimal weight: 30.0000 chunk 16 optimal weight: 5.9990 chunk 10 optimal weight: 30.0000 chunk 20 optimal weight: 30.0000 chunk 31 optimal weight: 0.2980 chunk 12 optimal weight: 7.9990 chunk 19 optimal weight: 8.9990 chunk 23 optimal weight: 7.9990 chunk 36 optimal weight: 10.0000 chunk 11 optimal weight: 40.0000 overall best weight: 6.2588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 43 ASN F 87 HIS A 43 ASN A 87 HIS H 43 ASN H 87 HIS J 43 ASN J 87 HIS B 57 ASN B 111 HIS B 201 ASN B 224 HIS B 273 HIS B 379 HIS B 383 HIS ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 495 ASN ** B 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 597 HIS B 765 GLN B 797 HIS B 877 ASN B 949 ASN B1041 GLN B1598 GLN B1640 HIS B1679 ASN B1688 HIS B1702 HIS ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1760 HIS B1775 HIS B2036 GLN B2041 HIS B2127 GLN B2858 GLN B2884 ASN B2933 ASN B3667 HIS B3771 HIS B3809 ASN B3830 GLN ** B3960 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3994 HIS ** B4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4037 ASN B4054 ASN B4153 HIS B4553 ASN ** B4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4806 ASN B4973 HIS E 57 ASN E 111 HIS E 201 ASN E 224 HIS E 273 HIS E 379 HIS E 383 HIS ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 597 HIS E 765 GLN E 797 HIS E 877 ASN E 949 ASN E1041 GLN E1598 GLN E1640 HIS E1679 ASN E1688 HIS ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1760 HIS E1775 HIS E2036 GLN E2041 HIS E2127 GLN E2291 GLN E2858 GLN E2884 ASN E2933 ASN E3667 HIS E3771 HIS E3809 ASN E3830 GLN ** E3960 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3994 HIS E4020 GLN E4153 HIS E4553 ASN ** E4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E4806 ASN E4946 GLN I 57 ASN I 111 HIS I 201 ASN I 224 HIS I 273 HIS I 379 HIS I 383 HIS ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 597 HIS I 765 GLN I 797 HIS I 877 ASN I 949 ASN I1041 GLN I1598 GLN I1640 HIS ** I1660 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I1679 ASN I1688 HIS I1702 HIS ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1760 HIS I1775 HIS I2036 GLN I2041 HIS I2127 GLN I2291 GLN I2858 GLN I2884 ASN I2933 ASN ** I3667 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I3771 HIS I3809 ASN I3830 GLN I3950 ASN ** I3960 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I3994 HIS I4020 GLN I4153 HIS I4553 ASN I4806 ASN I4946 GLN I4973 HIS G 57 ASN G 111 HIS G 201 ASN G 224 HIS G 273 HIS G 379 HIS G 383 HIS ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 597 HIS G 765 GLN G 797 HIS G 877 ASN G 949 ASN G1041 GLN G1598 GLN G1640 HIS ** G1660 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G1679 ASN G1688 HIS ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1760 HIS G1775 HIS G2036 GLN G2041 HIS G2127 GLN G2291 GLN G2858 GLN G2884 ASN G2933 ASN G3667 HIS G3771 HIS G3809 ASN G3830 GLN ** G3960 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3994 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G4153 HIS G4553 ASN ** G4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G4806 ASN G4946 GLN Total number of N/Q/H flips: 154 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7859 moved from start: 0.2736 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.076 123720 Z= 0.368 Angle : 0.786 10.865 168736 Z= 0.406 Chirality : 0.042 0.227 19720 Planarity : 0.006 0.098 22200 Dihedral : 6.592 84.455 18292 Min Nonbonded Distance : 2.010 Molprobity Statistics. All-atom Clashscore : 12.44 Ramachandran Plot: Outliers : 0.20 % Allowed : 10.71 % Favored : 89.08 % Rotamer: Outliers : 0.09 % Allowed : 3.54 % Favored : 96.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 2.44 % Twisted General : 0.22 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.17 (0.07), residues: 13356 helix: -1.39 (0.06), residues: 5824 sheet: -1.77 (0.17), residues: 1040 loop : -2.87 (0.07), residues: 6492 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP E5019 HIS 0.011 0.002 HIS E 98 PHE 0.043 0.002 PHE E3996 TYR 0.027 0.002 TYR E1712 ARG 0.035 0.001 ARG I2330 *********************** 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 1513 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 1504 time to evaluate : 9.322 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: F 3 GLU cc_start: 0.9019 (mt-10) cc_final: 0.8391 (mp0) REVERT: F 29 MET cc_start: 0.7919 (tpp) cc_final: 0.7364 (tpt) REVERT: F 75 THR cc_start: 0.8714 (m) cc_final: 0.8292 (p) REVERT: A 3 GLU cc_start: 0.8872 (mt-10) cc_final: 0.8536 (mp0) REVERT: A 29 MET cc_start: 0.7944 (tpp) cc_final: 0.7402 (tpt) REVERT: H 3 GLU cc_start: 0.8947 (mt-10) cc_final: 0.8599 (mp0) REVERT: H 29 MET cc_start: 0.7877 (tpp) cc_final: 0.7333 (tpt) REVERT: H 106 LEU cc_start: 0.7518 (mt) cc_final: 0.7316 (pt) REVERT: J 3 GLU cc_start: 0.8964 (mt-10) cc_final: 0.8602 (mp0) REVERT: J 29 MET cc_start: 0.7923 (tpp) cc_final: 0.7476 (tpt) REVERT: B 116 MET cc_start: 0.9024 (mtm) cc_final: 0.8526 (mtt) REVERT: B 169 LEU cc_start: 0.9254 (mt) cc_final: 0.9028 (mp) REVERT: B 196 MET cc_start: 0.8681 (mmp) cc_final: 0.8421 (mmm) REVERT: B 231 LEU cc_start: 0.9472 (tp) cc_final: 0.9100 (tt) REVERT: B 346 CYS cc_start: 0.9298 (m) cc_final: 0.9041 (m) REVERT: B 524 GLU cc_start: 0.9089 (tp30) cc_final: 0.8635 (tm-30) REVERT: B 525 LEU cc_start: 0.9613 (tp) cc_final: 0.9374 (tt) REVERT: B 911 HIS cc_start: 0.7747 (m-70) cc_final: 0.7483 (p-80) REVERT: B 961 MET cc_start: 0.6514 (mmp) cc_final: 0.5985 (mmp) REVERT: B 1608 MET cc_start: 0.7916 (ttp) cc_final: 0.7664 (ttp) REVERT: B 1685 LEU cc_start: 0.9645 (tt) cc_final: 0.9388 (pp) REVERT: B 1944 GLU cc_start: 0.8228 (tm-30) cc_final: 0.7998 (tm-30) REVERT: B 1998 PHE cc_start: 0.6252 (m-80) cc_final: 0.5911 (t80) REVERT: B 2153 MET cc_start: 0.8745 (mmm) cc_final: 0.8139 (mmm) REVERT: B 2211 MET cc_start: 0.9060 (tmm) cc_final: 0.8813 (tmm) REVERT: B 2250 MET cc_start: 0.9076 (mmp) cc_final: 0.8742 (mmm) REVERT: B 2423 MET cc_start: 0.7547 (ppp) cc_final: 0.6566 (ppp) REVERT: B 3719 ASP cc_start: 0.8595 (t0) cc_final: 0.8394 (t0) REVERT: B 3758 MET cc_start: 0.9424 (tpt) cc_final: 0.9208 (tpp) REVERT: B 3782 MET cc_start: 0.8810 (mmm) cc_final: 0.8526 (tpt) REVERT: B 3790 THR cc_start: 0.9497 (p) cc_final: 0.9216 (t) REVERT: B 3803 SER cc_start: 0.9555 (m) cc_final: 0.9347 (p) REVERT: B 3836 MET cc_start: 0.9429 (ttm) cc_final: 0.9226 (ttm) REVERT: B 3882 GLN cc_start: 0.9049 (tt0) cc_final: 0.8795 (tm-30) REVERT: B 3897 ASN cc_start: 0.9238 (t0) cc_final: 0.8870 (t0) REVERT: B 4023 MET cc_start: 0.8995 (tmm) cc_final: 0.8710 (tmm) REVERT: B 4034 ASN cc_start: 0.8685 (t0) cc_final: 0.8317 (t0) REVERT: B 4066 LEU cc_start: 0.9254 (tt) cc_final: 0.9007 (mm) REVERT: B 4238 CYS cc_start: 0.9150 (m) cc_final: 0.8454 (t) REVERT: B 4581 LYS cc_start: 0.9478 (tttt) cc_final: 0.9135 (ptmm) REVERT: B 4630 TYR cc_start: 0.7535 (t80) cc_final: 0.6910 (t80) REVERT: B 4645 CYS cc_start: 0.9200 (m) cc_final: 0.8929 (t) REVERT: B 4680 LYS cc_start: 0.9526 (mtmm) cc_final: 0.9207 (mttt) REVERT: B 4723 LYS cc_start: 0.9631 (ttmm) cc_final: 0.9385 (ttpt) REVERT: B 4732 PHE cc_start: 0.8681 (m-10) cc_final: 0.8446 (m-80) REVERT: B 4796 MET cc_start: 0.8991 (tpt) cc_final: 0.8338 (tpt) REVERT: B 4977 THR cc_start: 0.9654 (m) cc_final: 0.8820 (p) REVERT: B 4981 GLU cc_start: 0.8210 (mm-30) cc_final: 0.8008 (mt-10) REVERT: B 4989 MET cc_start: 0.8460 (tpt) cc_final: 0.7894 (tpt) REVERT: B 5020 ASP cc_start: 0.8681 (t70) cc_final: 0.8371 (t0) REVERT: E 116 MET cc_start: 0.9005 (mtm) cc_final: 0.8480 (mtt) REVERT: E 196 MET cc_start: 0.8753 (mmp) cc_final: 0.8506 (mmm) REVERT: E 231 LEU cc_start: 0.9496 (tp) cc_final: 0.9138 (tt) REVERT: E 346 CYS cc_start: 0.9300 (m) cc_final: 0.9045 (m) REVERT: E 453 GLU cc_start: 0.8780 (tt0) cc_final: 0.8508 (mt-10) REVERT: E 524 GLU cc_start: 0.9090 (tp30) cc_final: 0.8638 (tm-30) REVERT: E 525 LEU cc_start: 0.9601 (tp) cc_final: 0.9342 (tt) REVERT: E 961 MET cc_start: 0.6526 (mmp) cc_final: 0.5967 (mmp) REVERT: E 1608 MET cc_start: 0.7927 (ttp) cc_final: 0.7685 (ttp) REVERT: E 1713 ASP cc_start: 0.8577 (t70) cc_final: 0.8124 (t0) REVERT: E 1944 GLU cc_start: 0.8256 (tm-30) cc_final: 0.7883 (tm-30) REVERT: E 1998 PHE cc_start: 0.6344 (m-80) cc_final: 0.6059 (t80) REVERT: E 2211 MET cc_start: 0.9070 (tmm) cc_final: 0.8810 (tmm) REVERT: E 2250 MET cc_start: 0.9084 (mmp) cc_final: 0.8751 (mmm) REVERT: E 2423 MET cc_start: 0.7424 (ppp) cc_final: 0.6474 (ppp) REVERT: E 3758 MET cc_start: 0.9402 (tpt) cc_final: 0.9177 (tpp) REVERT: E 3778 MET cc_start: 0.9405 (ppp) cc_final: 0.9181 (ppp) REVERT: E 3782 MET cc_start: 0.8778 (mmm) cc_final: 0.8488 (tpt) REVERT: E 3803 SER cc_start: 0.9551 (m) cc_final: 0.9335 (p) REVERT: E 3836 MET cc_start: 0.9394 (ttm) cc_final: 0.9169 (ttm) REVERT: E 3882 GLN cc_start: 0.9090 (tt0) cc_final: 0.8674 (tm-30) REVERT: E 3897 ASN cc_start: 0.9230 (t0) cc_final: 0.8801 (t0) REVERT: E 3921 ASP cc_start: 0.8888 (m-30) cc_final: 0.8594 (m-30) REVERT: E 4023 MET cc_start: 0.8993 (tmm) cc_final: 0.8681 (tmm) REVERT: E 4034 ASN cc_start: 0.8708 (t0) cc_final: 0.8376 (t0) REVERT: E 4066 LEU cc_start: 0.9200 (tt) cc_final: 0.8951 (mm) REVERT: E 4095 LYS cc_start: 0.8502 (ttpt) cc_final: 0.8212 (tmmt) REVERT: E 4177 TYR cc_start: 0.9251 (m-80) cc_final: 0.9044 (m-10) REVERT: E 4196 GLU cc_start: 0.8464 (pp20) cc_final: 0.7997 (pp20) REVERT: E 4630 TYR cc_start: 0.7580 (t80) cc_final: 0.7269 (t80) REVERT: E 4680 LYS cc_start: 0.9553 (mtmm) cc_final: 0.9199 (mtmm) REVERT: E 4723 LYS cc_start: 0.9623 (ttmm) cc_final: 0.9389 (ttpt) REVERT: E 4732 PHE cc_start: 0.8619 (m-10) cc_final: 0.8398 (m-80) REVERT: E 4796 MET cc_start: 0.8994 (tpt) cc_final: 0.8262 (tpt) REVERT: E 4815 ASP cc_start: 0.8390 (p0) cc_final: 0.8046 (p0) REVERT: E 4977 THR cc_start: 0.9628 (m) cc_final: 0.9181 (p) REVERT: E 5007 GLU cc_start: 0.8828 (mt-10) cc_final: 0.8512 (mt-10) REVERT: E 5020 ASP cc_start: 0.8680 (t70) cc_final: 0.8415 (t0) REVERT: E 5036 LEU cc_start: 0.8321 (tp) cc_final: 0.8080 (tp) REVERT: I 116 MET cc_start: 0.9016 (mtm) cc_final: 0.8536 (mtt) REVERT: I 169 LEU cc_start: 0.9308 (mt) cc_final: 0.9078 (mp) REVERT: I 196 MET cc_start: 0.8739 (mmp) cc_final: 0.8528 (mmm) REVERT: I 346 CYS cc_start: 0.9302 (m) cc_final: 0.9043 (m) REVERT: I 524 GLU cc_start: 0.9139 (tp30) cc_final: 0.8684 (tm-30) REVERT: I 525 LEU cc_start: 0.9604 (tp) cc_final: 0.9367 (tt) REVERT: I 911 HIS cc_start: 0.7622 (m-70) cc_final: 0.7409 (p-80) REVERT: I 961 MET cc_start: 0.6525 (mmp) cc_final: 0.6123 (mmp) REVERT: I 1608 MET cc_start: 0.7950 (ttp) cc_final: 0.7716 (ttp) REVERT: I 1944 GLU cc_start: 0.8252 (tm-30) cc_final: 0.7898 (tm-30) REVERT: I 1998 PHE cc_start: 0.6220 (m-80) cc_final: 0.5964 (t80) REVERT: I 2211 MET cc_start: 0.9090 (tmm) cc_final: 0.8841 (tmm) REVERT: I 2250 MET cc_start: 0.9101 (mmp) cc_final: 0.8766 (mmm) REVERT: I 2423 MET cc_start: 0.7375 (ppp) cc_final: 0.6439 (ppp) REVERT: I 3719 ASP cc_start: 0.8643 (t0) cc_final: 0.8430 (t0) REVERT: I 3758 MET cc_start: 0.9417 (tpt) cc_final: 0.9186 (tpp) REVERT: I 3778 MET cc_start: 0.9413 (ppp) cc_final: 0.9187 (ppp) REVERT: I 3782 MET cc_start: 0.8783 (mmm) cc_final: 0.8451 (tpt) REVERT: I 3803 SER cc_start: 0.9526 (m) cc_final: 0.9325 (p) REVERT: I 3836 MET cc_start: 0.9402 (ttm) cc_final: 0.9199 (ttm) REVERT: I 3882 GLN cc_start: 0.9117 (tt0) cc_final: 0.8684 (tm-30) REVERT: I 3897 ASN cc_start: 0.9088 (t0) cc_final: 0.8632 (t0) REVERT: I 3921 ASP cc_start: 0.8904 (m-30) cc_final: 0.8610 (m-30) REVERT: I 4023 MET cc_start: 0.9012 (tmm) cc_final: 0.8703 (tmm) REVERT: I 4034 ASN cc_start: 0.8770 (t0) cc_final: 0.8468 (t0) REVERT: I 4035 VAL cc_start: 0.8474 (p) cc_final: 0.8256 (t) REVERT: I 4064 MET cc_start: 0.9376 (mtm) cc_final: 0.9154 (mtp) REVERT: I 4066 LEU cc_start: 0.9219 (tt) cc_final: 0.8970 (mm) REVERT: I 4095 LYS cc_start: 0.8523 (ttpt) cc_final: 0.8243 (tmmt) REVERT: I 4177 TYR cc_start: 0.9263 (m-80) cc_final: 0.9063 (m-10) REVERT: I 4196 GLU cc_start: 0.8489 (pp20) cc_final: 0.8032 (pp20) REVERT: I 4238 CYS cc_start: 0.9114 (m) cc_final: 0.8664 (t) REVERT: I 4240 ASP cc_start: 0.9227 (t70) cc_final: 0.9005 (t70) REVERT: I 4630 TYR cc_start: 0.7522 (t80) cc_final: 0.7246 (t80) REVERT: I 4680 LYS cc_start: 0.9550 (mtmm) cc_final: 0.9201 (mtmm) REVERT: I 4723 LYS cc_start: 0.9605 (ttmm) cc_final: 0.9308 (ttpt) REVERT: I 4726 ASP cc_start: 0.8602 (m-30) cc_final: 0.8400 (m-30) REVERT: I 4796 MET cc_start: 0.8983 (tpt) cc_final: 0.8334 (tpt) REVERT: I 4815 ASP cc_start: 0.8318 (p0) cc_final: 0.7944 (p0) REVERT: I 4977 THR cc_start: 0.9636 (m) cc_final: 0.8807 (p) REVERT: I 4989 MET cc_start: 0.8490 (tpt) cc_final: 0.7872 (tpt) REVERT: I 5007 GLU cc_start: 0.8810 (mt-10) cc_final: 0.8496 (mt-10) REVERT: I 5020 ASP cc_start: 0.8716 (t70) cc_final: 0.8459 (t0) REVERT: I 5036 LEU cc_start: 0.8339 (tp) cc_final: 0.8079 (tp) REVERT: G 116 MET cc_start: 0.9006 (mtm) cc_final: 0.8483 (mtt) REVERT: G 169 LEU cc_start: 0.9261 (mt) cc_final: 0.9060 (mp) REVERT: G 196 MET cc_start: 0.8755 (mmp) cc_final: 0.8495 (mmm) REVERT: G 346 CYS cc_start: 0.9304 (m) cc_final: 0.9047 (m) REVERT: G 524 GLU cc_start: 0.9127 (tp30) cc_final: 0.8674 (tm-30) REVERT: G 525 LEU cc_start: 0.9600 (tp) cc_final: 0.9357 (tt) REVERT: G 961 MET cc_start: 0.6565 (mmp) cc_final: 0.5998 (mmp) REVERT: G 1109 LEU cc_start: 0.9390 (tp) cc_final: 0.9188 (tp) REVERT: G 1608 MET cc_start: 0.7936 (ttp) cc_final: 0.7702 (ttp) REVERT: G 1944 GLU cc_start: 0.8257 (tm-30) cc_final: 0.7902 (tm-30) REVERT: G 1998 PHE cc_start: 0.6378 (m-80) cc_final: 0.6104 (t80) REVERT: G 2211 MET cc_start: 0.9085 (tmm) cc_final: 0.8820 (tmm) REVERT: G 2250 MET cc_start: 0.9089 (mmp) cc_final: 0.8759 (mmm) REVERT: G 2423 MET cc_start: 0.7368 (ppp) cc_final: 0.6434 (ppp) REVERT: G 3758 MET cc_start: 0.9415 (tpt) cc_final: 0.9177 (tpp) REVERT: G 3778 MET cc_start: 0.9407 (ppp) cc_final: 0.9183 (ppp) REVERT: G 3782 MET cc_start: 0.8761 (mmm) cc_final: 0.8419 (tpt) REVERT: G 3803 SER cc_start: 0.9531 (m) cc_final: 0.9319 (p) REVERT: G 3836 MET cc_start: 0.9391 (ttm) cc_final: 0.9186 (ttm) REVERT: G 3882 GLN cc_start: 0.9109 (tt0) cc_final: 0.8690 (tm-30) REVERT: G 3897 ASN cc_start: 0.9227 (t0) cc_final: 0.8779 (t0) REVERT: G 3921 ASP cc_start: 0.8882 (m-30) cc_final: 0.8589 (m-30) REVERT: G 3996 PHE cc_start: 0.8486 (m-80) cc_final: 0.7495 (m-80) REVERT: G 4023 MET cc_start: 0.9017 (tmm) cc_final: 0.8659 (tmm) REVERT: G 4034 ASN cc_start: 0.8723 (t0) cc_final: 0.8396 (t0) REVERT: G 4064 MET cc_start: 0.9395 (mtm) cc_final: 0.9179 (mtp) REVERT: G 4095 LYS cc_start: 0.8514 (ttpt) cc_final: 0.8228 (tmmt) REVERT: G 4177 TYR cc_start: 0.9201 (m-80) cc_final: 0.8802 (m-80) REVERT: G 4630 TYR cc_start: 0.7526 (t80) cc_final: 0.7233 (t80) REVERT: G 4680 LYS cc_start: 0.9552 (mtmm) cc_final: 0.9199 (mtmm) REVERT: G 4702 ASP cc_start: 0.9033 (m-30) cc_final: 0.8829 (m-30) REVERT: G 4796 MET cc_start: 0.8956 (tpt) cc_final: 0.8264 (tpt) REVERT: G 4815 ASP cc_start: 0.8391 (p0) cc_final: 0.8010 (p0) REVERT: G 4977 THR cc_start: 0.9624 (m) cc_final: 0.8799 (p) REVERT: G 5007 GLU cc_start: 0.8822 (mt-10) cc_final: 0.8513 (mt-10) REVERT: G 5020 ASP cc_start: 0.8720 (t70) cc_final: 0.8449 (t0) REVERT: G 5036 LEU cc_start: 0.8333 (tp) cc_final: 0.8083 (tp) outliers start: 9 outliers final: 2 residues processed: 1510 average time/residue: 1.0286 time to fit residues: 2784.9312 Evaluate side-chains 999 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 997 time to evaluate : 9.031 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 30 optimal weight: 30.0000 chunk 24 optimal weight: 0.8980 chunk 10 optimal weight: 30.0000 chunk 36 optimal weight: 10.0000 chunk 39 optimal weight: 9.9990 chunk 32 optimal weight: 10.0000 chunk 12 optimal weight: 9.9990 chunk 29 optimal weight: 10.0000 chunk 35 optimal weight: 1.9990 chunk 27 optimal weight: 7.9990 chunk 18 optimal weight: 10.0000 overall best weight: 6.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** F 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 203 ASN ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 725 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 877 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1206 GLN ** B1660 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2007 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B3667 HIS ** B3761 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3830 GLN B3895 HIS B3970 GLN B4020 GLN ** B4109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 203 ASN ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 725 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1041 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1206 GLN ** E1660 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2007 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E3667 HIS ** E3761 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3830 GLN E3895 HIS E3970 GLN E4020 GLN E4037 ASN E4973 HIS I 203 ASN ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 725 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1041 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I1206 GLN ** I1660 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2007 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3761 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I3895 HIS I3950 ASN I3970 GLN I4020 GLN G 203 ASN ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 725 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 877 ASN G1041 GLN G1206 GLN ** G1660 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2007 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3761 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G3830 GLN G3895 HIS G3970 GLN G3994 HIS G4037 ASN G4133 GLN G4973 HIS Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7903 moved from start: 0.3619 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.178 123720 Z= 0.354 Angle : 0.759 11.320 168736 Z= 0.388 Chirality : 0.042 0.220 19720 Planarity : 0.005 0.091 22200 Dihedral : 6.534 81.282 18292 Min Nonbonded Distance : 1.790 Molprobity Statistics. All-atom Clashscore : 14.49 Ramachandran Plot: Outliers : 0.12 % Allowed : 11.80 % Favored : 88.08 % Rotamer: Outliers : 0.15 % Allowed : 4.29 % Favored : 95.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 2.44 % Twisted General : 0.23 % 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: -2.65 (0.07), residues: 13356 helix: -0.68 (0.06), residues: 5944 sheet: -1.79 (0.15), residues: 1176 loop : -2.88 (0.07), residues: 6236 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP G4716 HIS 0.012 0.002 HIS G4978 PHE 0.027 0.002 PHE G3996 TYR 0.026 0.002 TYR E1712 ARG 0.008 0.001 ARG E2330 *********************** 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 1317 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 1301 time to evaluate : 9.345 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: F 3 GLU cc_start: 0.9036 (mt-10) cc_final: 0.8726 (mp0) REVERT: F 29 MET cc_start: 0.7812 (tpp) cc_final: 0.7358 (tpt) REVERT: F 36 PHE cc_start: 0.8385 (p90) cc_final: 0.7727 (p90) REVERT: A 3 GLU cc_start: 0.8984 (mt-10) cc_final: 0.8697 (mp0) REVERT: A 29 MET cc_start: 0.7822 (tpp) cc_final: 0.7368 (tpt) REVERT: A 36 PHE cc_start: 0.8392 (p90) cc_final: 0.7750 (p90) REVERT: H 3 GLU cc_start: 0.9029 (mt-10) cc_final: 0.8722 (mp0) REVERT: H 29 MET cc_start: 0.7846 (tpp) cc_final: 0.7398 (tpt) REVERT: H 36 PHE cc_start: 0.8390 (p90) cc_final: 0.7801 (p90) REVERT: H 106 LEU cc_start: 0.7965 (mt) cc_final: 0.7638 (pp) REVERT: J 3 GLU cc_start: 0.9042 (mt-10) cc_final: 0.8727 (mp0) REVERT: J 29 MET cc_start: 0.7877 (tpp) cc_final: 0.7410 (tpt) REVERT: J 36 PHE cc_start: 0.8347 (p90) cc_final: 0.7661 (p90) REVERT: B 116 MET cc_start: 0.9020 (mtm) cc_final: 0.8603 (mtt) REVERT: B 196 MET cc_start: 0.8860 (mmp) cc_final: 0.8535 (mmm) REVERT: B 346 CYS cc_start: 0.9357 (m) cc_final: 0.9007 (m) REVERT: B 524 GLU cc_start: 0.9146 (tp30) cc_final: 0.8667 (tm-30) REVERT: B 911 HIS cc_start: 0.7562 (m-70) cc_final: 0.7170 (p-80) REVERT: B 1713 ASP cc_start: 0.8798 (m-30) cc_final: 0.8304 (t0) REVERT: B 1944 GLU cc_start: 0.8473 (tm-30) cc_final: 0.8103 (tm-30) REVERT: B 2211 MET cc_start: 0.9193 (tmm) cc_final: 0.8946 (tmm) REVERT: B 2423 MET cc_start: 0.7501 (ppp) cc_final: 0.7133 (ppp) REVERT: B 3719 ASP cc_start: 0.8567 (t0) cc_final: 0.8328 (t0) REVERT: B 3723 MET cc_start: 0.9265 (mmm) cc_final: 0.9035 (mmt) REVERT: B 3758 MET cc_start: 0.9431 (tpt) cc_final: 0.9180 (tpp) REVERT: B 3782 MET cc_start: 0.8851 (mmm) cc_final: 0.8441 (tpt) REVERT: B 3790 THR cc_start: 0.9479 (p) cc_final: 0.9257 (t) REVERT: B 3803 SER cc_start: 0.9574 (m) cc_final: 0.9363 (p) REVERT: B 3843 ASP cc_start: 0.8627 (m-30) cc_final: 0.8420 (m-30) REVERT: B 3850 GLN cc_start: 0.9287 (pt0) cc_final: 0.9066 (tm-30) REVERT: B 3882 GLN cc_start: 0.9209 (tt0) cc_final: 0.8832 (tm-30) REVERT: B 3897 ASN cc_start: 0.9269 (t0) cc_final: 0.8832 (t0) REVERT: B 4000 MET cc_start: 0.8391 (ttm) cc_final: 0.8162 (ttm) REVERT: B 4023 MET cc_start: 0.9029 (tmm) cc_final: 0.8813 (tmm) REVERT: B 4034 ASN cc_start: 0.8729 (t0) cc_final: 0.8472 (t0) REVERT: B 4057 MET cc_start: 0.8779 (mtm) cc_final: 0.8428 (mtm) REVERT: B 4066 LEU cc_start: 0.9237 (tt) cc_final: 0.8884 (mm) REVERT: B 4070 ASP cc_start: 0.8857 (m-30) cc_final: 0.8643 (t70) REVERT: B 4165 GLU cc_start: 0.8953 (mt-10) cc_final: 0.8723 (pp20) REVERT: B 4182 GLU cc_start: 0.8649 (mt-10) cc_final: 0.8277 (mm-30) REVERT: B 4238 CYS cc_start: 0.9188 (m) cc_final: 0.8570 (t) REVERT: B 4581 LYS cc_start: 0.9505 (tttt) cc_final: 0.9118 (ptmm) REVERT: B 4630 TYR cc_start: 0.7643 (t80) cc_final: 0.6909 (t80) REVERT: B 4680 LYS cc_start: 0.9476 (mtmm) cc_final: 0.9191 (mttt) REVERT: B 4702 ASP cc_start: 0.8877 (m-30) cc_final: 0.8627 (m-30) REVERT: B 4723 LYS cc_start: 0.9702 (ttmm) cc_final: 0.9447 (ttpp) REVERT: B 4796 MET cc_start: 0.9164 (tpt) cc_final: 0.8688 (tpt) REVERT: B 4977 THR cc_start: 0.9713 (m) cc_final: 0.8844 (p) REVERT: B 4981 GLU cc_start: 0.8379 (mm-30) cc_final: 0.8011 (mt-10) REVERT: B 4989 MET cc_start: 0.8635 (tpt) cc_final: 0.7897 (tpt) REVERT: E 116 MET cc_start: 0.9004 (mtm) cc_final: 0.8596 (mtt) REVERT: E 196 MET cc_start: 0.8868 (mmp) cc_final: 0.8518 (mmm) REVERT: E 346 CYS cc_start: 0.9374 (m) cc_final: 0.9027 (m) REVERT: E 453 GLU cc_start: 0.8776 (tt0) cc_final: 0.8474 (mt-10) REVERT: E 524 GLU cc_start: 0.9110 (tp30) cc_final: 0.8657 (tm-30) REVERT: E 1260 MET cc_start: 0.8983 (tpt) cc_final: 0.8771 (tpp) REVERT: E 1685 LEU cc_start: 0.9666 (tt) cc_final: 0.9401 (pp) REVERT: E 1944 GLU cc_start: 0.8506 (tm-30) cc_final: 0.8161 (tm-30) REVERT: E 1950 GLU cc_start: 0.9317 (tt0) cc_final: 0.8775 (tp30) REVERT: E 2153 MET cc_start: 0.8737 (mmm) cc_final: 0.8105 (mmm) REVERT: E 2211 MET cc_start: 0.9197 (tmm) cc_final: 0.8979 (tmm) REVERT: E 2423 MET cc_start: 0.7499 (ppp) cc_final: 0.7121 (ppp) REVERT: E 3723 MET cc_start: 0.9279 (mmm) cc_final: 0.8993 (mmt) REVERT: E 3758 MET cc_start: 0.9430 (tpt) cc_final: 0.9179 (tpp) REVERT: E 3782 MET cc_start: 0.8842 (mmm) cc_final: 0.8514 (tpt) REVERT: E 3803 SER cc_start: 0.9570 (m) cc_final: 0.9337 (p) REVERT: E 3850 GLN cc_start: 0.9300 (pt0) cc_final: 0.9063 (tm-30) REVERT: E 3875 MET cc_start: 0.8628 (mmp) cc_final: 0.8105 (mmm) REVERT: E 3897 ASN cc_start: 0.9263 (t0) cc_final: 0.8903 (t0) REVERT: E 3996 PHE cc_start: 0.8381 (m-80) cc_final: 0.8092 (m-80) REVERT: E 3999 MET cc_start: 0.9193 (mmm) cc_final: 0.8634 (mpp) REVERT: E 4023 MET cc_start: 0.9082 (tmm) cc_final: 0.8814 (tmm) REVERT: E 4057 MET cc_start: 0.8859 (mtp) cc_final: 0.8614 (mtm) REVERT: E 4066 LEU cc_start: 0.9158 (tt) cc_final: 0.8943 (mm) REVERT: E 4177 TYR cc_start: 0.9256 (m-80) cc_final: 0.9054 (m-10) REVERT: E 4196 GLU cc_start: 0.8573 (pp20) cc_final: 0.8154 (tm-30) REVERT: E 4630 TYR cc_start: 0.7669 (t80) cc_final: 0.7414 (t80) REVERT: E 4680 LYS cc_start: 0.9504 (mtmm) cc_final: 0.9246 (mttt) REVERT: E 4723 LYS cc_start: 0.9694 (ttmm) cc_final: 0.9458 (ttpp) REVERT: E 4732 PHE cc_start: 0.8688 (m-10) cc_final: 0.8453 (m-80) REVERT: E 4796 MET cc_start: 0.9136 (tpt) cc_final: 0.8632 (tpt) REVERT: E 4815 ASP cc_start: 0.8484 (p0) cc_final: 0.7981 (p0) REVERT: E 4954 MET cc_start: 0.9201 (mmp) cc_final: 0.8971 (mmm) REVERT: E 4977 THR cc_start: 0.9545 (m) cc_final: 0.9115 (p) REVERT: E 5007 GLU cc_start: 0.8844 (mt-10) cc_final: 0.8359 (mt-10) REVERT: E 5036 LEU cc_start: 0.8417 (tp) cc_final: 0.8116 (tp) REVERT: I 116 MET cc_start: 0.9016 (mtm) cc_final: 0.8593 (mtt) REVERT: I 196 MET cc_start: 0.8858 (mmp) cc_final: 0.8522 (mmm) REVERT: I 202 MET cc_start: 0.8017 (mmm) cc_final: 0.7814 (mmm) REVERT: I 346 CYS cc_start: 0.9345 (m) cc_final: 0.9058 (m) REVERT: I 524 GLU cc_start: 0.9146 (tp30) cc_final: 0.8688 (tm-30) REVERT: I 911 HIS cc_start: 0.7683 (m-70) cc_final: 0.7339 (p-80) REVERT: I 1685 LEU cc_start: 0.9662 (tt) cc_final: 0.9407 (pp) REVERT: I 1713 ASP cc_start: 0.8836 (m-30) cc_final: 0.8582 (t0) REVERT: I 1944 GLU cc_start: 0.8494 (tm-30) cc_final: 0.8151 (tm-30) REVERT: I 1950 GLU cc_start: 0.9320 (tt0) cc_final: 0.8756 (tp30) REVERT: I 1998 PHE cc_start: 0.6071 (m-80) cc_final: 0.5749 (t80) REVERT: I 2153 MET cc_start: 0.8736 (mmm) cc_final: 0.8077 (mmm) REVERT: I 2208 MET cc_start: 0.9599 (ttm) cc_final: 0.9393 (ttm) REVERT: I 2211 MET cc_start: 0.9216 (tmm) cc_final: 0.9000 (tmm) REVERT: I 2423 MET cc_start: 0.7467 (ppp) cc_final: 0.6566 (ppp) REVERT: I 3723 MET cc_start: 0.9283 (mmm) cc_final: 0.8992 (mmt) REVERT: I 3758 MET cc_start: 0.9439 (tpt) cc_final: 0.9189 (tpp) REVERT: I 3782 MET cc_start: 0.8825 (mmm) cc_final: 0.8518 (tpt) REVERT: I 3803 SER cc_start: 0.9572 (m) cc_final: 0.9344 (p) REVERT: I 3875 MET cc_start: 0.8599 (mmp) cc_final: 0.8068 (mmm) REVERT: I 3897 ASN cc_start: 0.9263 (t0) cc_final: 0.8843 (t0) REVERT: I 3999 MET cc_start: 0.9202 (mmm) cc_final: 0.8666 (mpp) REVERT: I 4000 MET cc_start: 0.8424 (ttm) cc_final: 0.8211 (ttm) REVERT: I 4023 MET cc_start: 0.9103 (tmm) cc_final: 0.8833 (tmm) REVERT: I 4057 MET cc_start: 0.8868 (mtp) cc_final: 0.8622 (mtm) REVERT: I 4064 MET cc_start: 0.9429 (mtm) cc_final: 0.9161 (mtp) REVERT: I 4066 LEU cc_start: 0.9123 (tt) cc_final: 0.8879 (mm) REVERT: I 4196 GLU cc_start: 0.8537 (pp20) cc_final: 0.8139 (tm-30) REVERT: I 4238 CYS cc_start: 0.9189 (m) cc_final: 0.8522 (t) REVERT: I 4630 TYR cc_start: 0.7639 (t80) cc_final: 0.7366 (t80) REVERT: I 4680 LYS cc_start: 0.9498 (mtmm) cc_final: 0.9237 (mttt) REVERT: I 4723 LYS cc_start: 0.9678 (ttmm) cc_final: 0.9468 (ttpp) REVERT: I 4769 MET cc_start: 0.6978 (tpt) cc_final: 0.6703 (tpp) REVERT: I 4796 MET cc_start: 0.9145 (tpt) cc_final: 0.8649 (tpt) REVERT: I 4815 ASP cc_start: 0.8462 (p0) cc_final: 0.7933 (p0) REVERT: I 4977 THR cc_start: 0.9640 (m) cc_final: 0.9157 (p) REVERT: I 4981 GLU cc_start: 0.8789 (mt-10) cc_final: 0.8586 (mt-10) REVERT: I 4989 MET cc_start: 0.8591 (tpt) cc_final: 0.7697 (tpt) REVERT: I 5007 GLU cc_start: 0.8811 (mt-10) cc_final: 0.8348 (mt-10) REVERT: I 5036 LEU cc_start: 0.8387 (tp) cc_final: 0.8115 (tp) REVERT: G 116 MET cc_start: 0.8996 (mtm) cc_final: 0.8586 (mtt) REVERT: G 196 MET cc_start: 0.8876 (mmp) cc_final: 0.8515 (mmm) REVERT: G 346 CYS cc_start: 0.9349 (m) cc_final: 0.9051 (m) REVERT: G 524 GLU cc_start: 0.9134 (tp30) cc_final: 0.8681 (tm-30) REVERT: G 664 PHE cc_start: 0.8242 (m-10) cc_final: 0.8024 (m-10) REVERT: G 961 MET cc_start: 0.6376 (mmp) cc_final: 0.5636 (mmm) REVERT: G 1685 LEU cc_start: 0.9681 (tt) cc_final: 0.9439 (pp) REVERT: G 1713 ASP cc_start: 0.8782 (m-30) cc_final: 0.8237 (t0) REVERT: G 1944 GLU cc_start: 0.8473 (tm-30) cc_final: 0.8098 (tm-30) REVERT: G 1950 GLU cc_start: 0.9316 (tt0) cc_final: 0.8759 (tp30) REVERT: G 1998 PHE cc_start: 0.6034 (m-80) cc_final: 0.5778 (t80) REVERT: G 2153 MET cc_start: 0.8726 (mmm) cc_final: 0.8070 (mmm) REVERT: G 2208 MET cc_start: 0.9597 (ttm) cc_final: 0.9386 (ttm) REVERT: G 2211 MET cc_start: 0.9210 (tmm) cc_final: 0.8994 (tmm) REVERT: G 2423 MET cc_start: 0.7512 (ppp) cc_final: 0.7137 (ppp) REVERT: G 3723 MET cc_start: 0.9264 (mmm) cc_final: 0.8987 (mmt) REVERT: G 3758 MET cc_start: 0.9431 (tpt) cc_final: 0.9190 (tpp) REVERT: G 3782 MET cc_start: 0.8832 (mmm) cc_final: 0.8530 (tpt) REVERT: G 3803 SER cc_start: 0.9564 (m) cc_final: 0.9323 (p) REVERT: G 3875 MET cc_start: 0.8597 (mmp) cc_final: 0.8050 (mmm) REVERT: G 3897 ASN cc_start: 0.9258 (t0) cc_final: 0.8815 (t0) REVERT: G 3999 MET cc_start: 0.9166 (mmm) cc_final: 0.8690 (mpp) REVERT: G 4021 LYS cc_start: 0.9481 (ttpt) cc_final: 0.9246 (ttpp) REVERT: G 4023 MET cc_start: 0.9061 (tmm) cc_final: 0.8698 (tmm) REVERT: G 4057 MET cc_start: 0.8861 (mtp) cc_final: 0.8613 (mtm) REVERT: G 4064 MET cc_start: 0.9424 (mtm) cc_final: 0.9154 (mtp) REVERT: G 4138 ASP cc_start: 0.8937 (p0) cc_final: 0.8467 (p0) REVERT: G 4630 TYR cc_start: 0.7612 (t80) cc_final: 0.7356 (t80) REVERT: G 4680 LYS cc_start: 0.9514 (mtmm) cc_final: 0.9207 (mtmm) REVERT: G 4702 ASP cc_start: 0.8940 (m-30) cc_final: 0.8736 (m-30) REVERT: G 4769 MET cc_start: 0.7076 (tpt) cc_final: 0.6802 (tpp) REVERT: G 4796 MET cc_start: 0.9130 (tpt) cc_final: 0.8637 (tpt) REVERT: G 4815 ASP cc_start: 0.8492 (p0) cc_final: 0.7960 (p0) REVERT: G 4954 MET cc_start: 0.9140 (mmp) cc_final: 0.8864 (mmm) REVERT: G 4976 GLU cc_start: 0.8710 (mm-30) cc_final: 0.8436 (tp30) REVERT: G 4979 THR cc_start: 0.8458 (p) cc_final: 0.7885 (p) REVERT: G 5007 GLU cc_start: 0.8851 (mt-10) cc_final: 0.8394 (mt-10) REVERT: G 5036 LEU cc_start: 0.8410 (tp) cc_final: 0.8094 (tp) outliers start: 16 outliers final: 7 residues processed: 1317 average time/residue: 1.0262 time to fit residues: 2439.0367 Evaluate side-chains 950 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 943 time to evaluate : 9.334 ------------------------------------------------------------------------------- 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: 1.9990 chunk 17 optimal weight: 6.9990 chunk 24 optimal weight: 0.4980 chunk 36 optimal weight: 8.9990 chunk 38 optimal weight: 0.2980 chunk 19 optimal weight: 6.9990 chunk 34 optimal weight: 3.9990 chunk 10 optimal weight: 5.9990 chunk 32 optimal weight: 6.9990 chunk 21 optimal weight: 3.9990 chunk 0 optimal weight: 20.0000 overall best weight: 2.1586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 31 GLN A 31 GLN H 31 GLN J 31 GLN ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 725 HIS B 765 GLN B1041 GLN ** B1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1719 HIS B2005 GLN ** B2007 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B2011 HIS B3830 GLN B4109 GLN ** B4204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4691 GLN B4973 HIS ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 725 HIS E 765 GLN E1041 GLN E1719 HIS E2005 GLN ** E2007 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E2011 HIS ** E3761 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3830 GLN E4691 GLN ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 725 HIS I 765 GLN I1041 GLN ** I1660 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I1719 HIS I2005 GLN ** I2007 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I2011 HIS ** I3761 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4037 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I4691 GLN I4973 HIS ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 725 HIS G 765 GLN G1041 GLN ** G1660 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G1719 HIS G2005 GLN ** G2007 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G2011 HIS G3830 GLN G4691 GLN Total number of N/Q/H flips: 38 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7847 moved from start: 0.3738 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.056 123720 Z= 0.178 Angle : 0.618 11.571 168736 Z= 0.313 Chirality : 0.039 0.233 19720 Planarity : 0.005 0.084 22200 Dihedral : 6.055 81.500 18292 Min Nonbonded Distance : 2.005 Molprobity Statistics. All-atom Clashscore : 10.54 Ramachandran Plot: Outliers : 0.10 % Allowed : 10.15 % Favored : 89.76 % Rotamer: Outliers : 0.06 % Allowed : 2.20 % Favored : 97.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 2.44 % Twisted General : 0.13 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.13 (0.07), residues: 13356 helix: -0.12 (0.07), residues: 5912 sheet: -1.62 (0.16), residues: 1116 loop : -2.71 (0.07), residues: 6328 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP B4716 HIS 0.012 0.001 HIS G4978 PHE 0.022 0.001 PHE I 664 TYR 0.026 0.001 TYR E1712 ARG 0.005 0.000 ARG I1671 *********************** 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 1323 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 1317 time to evaluate : 9.599 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: F 3 GLU cc_start: 0.9115 (mt-10) cc_final: 0.8381 (mp0) REVERT: F 29 MET cc_start: 0.7950 (tpp) cc_final: 0.7281 (tpt) REVERT: F 36 PHE cc_start: 0.8066 (p90) cc_final: 0.7441 (p90) REVERT: F 75 THR cc_start: 0.8784 (m) cc_final: 0.8367 (p) REVERT: A 3 GLU cc_start: 0.9074 (mt-10) cc_final: 0.8487 (mp0) REVERT: A 29 MET cc_start: 0.7951 (tpp) cc_final: 0.7268 (tpt) REVERT: A 36 PHE cc_start: 0.8072 (p90) cc_final: 0.7390 (p90) REVERT: A 75 THR cc_start: 0.8742 (m) cc_final: 0.8462 (p) REVERT: H 3 GLU cc_start: 0.9117 (mt-10) cc_final: 0.8750 (mp0) REVERT: H 29 MET cc_start: 0.7978 (tpp) cc_final: 0.7503 (tpt) REVERT: H 36 PHE cc_start: 0.8240 (p90) cc_final: 0.7541 (p90) REVERT: H 106 LEU cc_start: 0.7823 (mt) cc_final: 0.7615 (pp) REVERT: H 107 GLU cc_start: 0.6801 (pt0) cc_final: 0.6488 (pt0) REVERT: J 3 GLU cc_start: 0.9131 (mt-10) cc_final: 0.8752 (mp0) REVERT: J 29 MET cc_start: 0.7980 (tpp) cc_final: 0.7495 (tpt) REVERT: J 36 PHE cc_start: 0.8289 (p90) cc_final: 0.7642 (p90) REVERT: B 116 MET cc_start: 0.9063 (mtm) cc_final: 0.8561 (mtp) REVERT: B 196 MET cc_start: 0.8779 (mmp) cc_final: 0.8406 (mmm) REVERT: B 231 LEU cc_start: 0.9451 (tp) cc_final: 0.9171 (tt) REVERT: B 346 CYS cc_start: 0.9392 (m) cc_final: 0.9048 (m) REVERT: B 397 GLU cc_start: 0.9257 (tt0) cc_final: 0.8801 (mp0) REVERT: B 524 GLU cc_start: 0.9134 (tp30) cc_final: 0.8664 (tm-30) REVERT: B 664 PHE cc_start: 0.8113 (m-10) cc_final: 0.7861 (m-10) REVERT: B 911 HIS cc_start: 0.7603 (m-70) cc_final: 0.7203 (p-80) REVERT: B 1713 ASP cc_start: 0.8772 (m-30) cc_final: 0.8504 (t0) REVERT: B 1944 GLU cc_start: 0.8355 (tm-30) cc_final: 0.8068 (tm-30) REVERT: B 1950 GLU cc_start: 0.9324 (tt0) cc_final: 0.8780 (tp30) REVERT: B 2198 MET cc_start: 0.9274 (mpp) cc_final: 0.9003 (mpp) REVERT: B 2211 MET cc_start: 0.9250 (tmm) cc_final: 0.9001 (tmm) REVERT: B 2250 MET cc_start: 0.8936 (mmp) cc_final: 0.8719 (mmp) REVERT: B 2356 LEU cc_start: 0.9646 (mm) cc_final: 0.9435 (mm) REVERT: B 2423 MET cc_start: 0.7422 (ppp) cc_final: 0.7014 (ppp) REVERT: B 3673 MET cc_start: 0.9067 (tmm) cc_final: 0.8790 (tmm) REVERT: B 3790 THR cc_start: 0.9433 (p) cc_final: 0.9193 (t) REVERT: B 3803 SER cc_start: 0.9490 (m) cc_final: 0.9023 (t) REVERT: B 3843 ASP cc_start: 0.8539 (m-30) cc_final: 0.8322 (m-30) REVERT: B 3850 GLN cc_start: 0.9266 (pt0) cc_final: 0.9036 (tm-30) REVERT: B 3882 GLN cc_start: 0.9004 (tt0) cc_final: 0.8733 (tm-30) REVERT: B 3897 ASN cc_start: 0.9258 (t0) cc_final: 0.8843 (t0) REVERT: B 3955 MET cc_start: 0.8728 (ttm) cc_final: 0.8501 (ttm) REVERT: B 4023 MET cc_start: 0.9018 (tmm) cc_final: 0.8780 (tmm) REVERT: B 4034 ASN cc_start: 0.8514 (t0) cc_final: 0.8293 (t0) REVERT: B 4057 MET cc_start: 0.8619 (mtm) cc_final: 0.8322 (mtm) REVERT: B 4064 MET cc_start: 0.9448 (mtt) cc_final: 0.9238 (mtt) REVERT: B 4066 LEU cc_start: 0.9141 (tt) cc_final: 0.8831 (mm) REVERT: B 4070 ASP cc_start: 0.8799 (m-30) cc_final: 0.8575 (t70) REVERT: B 4238 CYS cc_start: 0.9250 (m) cc_final: 0.8560 (t) REVERT: B 4581 LYS cc_start: 0.9490 (tttt) cc_final: 0.9167 (ptmm) REVERT: B 4630 TYR cc_start: 0.7565 (t80) cc_final: 0.6774 (t80) REVERT: B 4702 ASP cc_start: 0.8825 (m-30) cc_final: 0.8572 (m-30) REVERT: B 4723 LYS cc_start: 0.9685 (ttmm) cc_final: 0.9434 (ttpp) REVERT: B 4796 MET cc_start: 0.9121 (tpt) cc_final: 0.8736 (tpt) REVERT: B 4954 MET cc_start: 0.9014 (mmp) cc_final: 0.8668 (tmm) REVERT: B 4973 HIS cc_start: 0.7882 (OUTLIER) cc_final: 0.7638 (m170) REVERT: B 4977 THR cc_start: 0.9651 (m) cc_final: 0.8849 (p) REVERT: B 4981 GLU cc_start: 0.8395 (mm-30) cc_final: 0.8087 (mt-10) REVERT: B 4989 MET cc_start: 0.8454 (tpt) cc_final: 0.7752 (tpt) REVERT: E 116 MET cc_start: 0.9018 (mtm) cc_final: 0.8539 (mtp) REVERT: E 196 MET cc_start: 0.8799 (mmp) cc_final: 0.8223 (mmm) REVERT: E 197 GLN cc_start: 0.8771 (mp10) cc_final: 0.8287 (mp10) REVERT: E 346 CYS cc_start: 0.9392 (m) cc_final: 0.9069 (m) REVERT: E 397 GLU cc_start: 0.9270 (tt0) cc_final: 0.8807 (mp0) REVERT: E 449 ILE cc_start: 0.9199 (mt) cc_final: 0.8885 (mm) REVERT: E 453 GLU cc_start: 0.8731 (tt0) cc_final: 0.8382 (mt-10) REVERT: E 961 MET cc_start: 0.6401 (mmp) cc_final: 0.5852 (mmm) REVERT: E 1713 ASP cc_start: 0.9168 (t0) cc_final: 0.8929 (t0) REVERT: E 1730 MET cc_start: 0.8692 (ppp) cc_final: 0.8485 (ppp) REVERT: E 1944 GLU cc_start: 0.8371 (tm-30) cc_final: 0.8088 (tm-30) REVERT: E 1950 GLU cc_start: 0.9336 (tt0) cc_final: 0.8704 (tp30) REVERT: E 2153 MET cc_start: 0.8855 (mmm) cc_final: 0.8220 (mmm) REVERT: E 2198 MET cc_start: 0.9268 (mpp) cc_final: 0.9017 (mpp) REVERT: E 2208 MET cc_start: 0.9474 (ttm) cc_final: 0.9198 (ttm) REVERT: E 2211 MET cc_start: 0.9222 (tmm) cc_final: 0.9007 (tmm) REVERT: E 2250 MET cc_start: 0.8970 (mmp) cc_final: 0.8719 (mmp) REVERT: E 2356 LEU cc_start: 0.9611 (mm) cc_final: 0.9385 (mm) REVERT: E 2423 MET cc_start: 0.7398 (ppp) cc_final: 0.6992 (ppp) REVERT: E 3673 MET cc_start: 0.9035 (tmm) cc_final: 0.8765 (tmm) REVERT: E 3758 MET cc_start: 0.9410 (tpt) cc_final: 0.9183 (tpp) REVERT: E 3803 SER cc_start: 0.9493 (m) cc_final: 0.9266 (p) REVERT: E 3882 GLN cc_start: 0.9065 (tt0) cc_final: 0.8612 (tm-30) REVERT: E 3897 ASN cc_start: 0.9238 (t0) cc_final: 0.8788 (t0) REVERT: E 3955 MET cc_start: 0.8664 (ttm) cc_final: 0.8429 (ttm) REVERT: E 3999 MET cc_start: 0.9145 (mmm) cc_final: 0.8652 (mpp) REVERT: E 4023 MET cc_start: 0.9090 (tmm) cc_final: 0.8775 (tmm) REVERT: E 4057 MET cc_start: 0.8865 (mtp) cc_final: 0.8583 (mtt) REVERT: E 4064 MET cc_start: 0.9304 (mmm) cc_final: 0.8909 (mmm) REVERT: E 4196 GLU cc_start: 0.8494 (pp20) cc_final: 0.8125 (tm-30) REVERT: E 4215 ARG cc_start: 0.8514 (mmt180) cc_final: 0.8205 (mpt180) REVERT: E 4630 TYR cc_start: 0.7719 (t80) cc_final: 0.7452 (t80) REVERT: E 4723 LYS cc_start: 0.9671 (ttmm) cc_final: 0.9409 (ttpp) REVERT: E 4732 PHE cc_start: 0.8737 (m-10) cc_final: 0.8533 (m-80) REVERT: E 4743 MET cc_start: 0.7635 (mmm) cc_final: 0.7154 (mmt) REVERT: E 4796 MET cc_start: 0.9164 (tpt) cc_final: 0.8732 (tpt) REVERT: E 4815 ASP cc_start: 0.8351 (p0) cc_final: 0.8142 (m-30) REVERT: E 4977 THR cc_start: 0.9588 (m) cc_final: 0.8909 (p) REVERT: E 4981 GLU cc_start: 0.8772 (mt-10) cc_final: 0.8480 (mt-10) REVERT: E 4993 MET cc_start: 0.8944 (tmm) cc_final: 0.8723 (tmm) REVERT: E 5007 GLU cc_start: 0.8837 (mt-10) cc_final: 0.8409 (mt-10) REVERT: E 5013 MET cc_start: 0.9389 (tpp) cc_final: 0.9046 (tpp) REVERT: E 5036 LEU cc_start: 0.8383 (tp) cc_final: 0.8159 (tp) REVERT: I 116 MET cc_start: 0.8998 (mtm) cc_final: 0.8514 (mtp) REVERT: I 196 MET cc_start: 0.8794 (mmp) cc_final: 0.8271 (mmm) REVERT: I 197 GLN cc_start: 0.8804 (mp10) cc_final: 0.8365 (mp10) REVERT: I 346 CYS cc_start: 0.9388 (m) cc_final: 0.9084 (m) REVERT: I 397 GLU cc_start: 0.9264 (tt0) cc_final: 0.8797 (mp0) REVERT: I 524 GLU cc_start: 0.9109 (tp30) cc_final: 0.8538 (tm-30) REVERT: I 911 HIS cc_start: 0.7676 (m-70) cc_final: 0.7249 (p-80) REVERT: I 1713 ASP cc_start: 0.8863 (m-30) cc_final: 0.8480 (t0) REVERT: I 1944 GLU cc_start: 0.8383 (tm-30) cc_final: 0.8088 (tm-30) REVERT: I 1950 GLU cc_start: 0.9296 (tt0) cc_final: 0.8742 (tp30) REVERT: I 2153 MET cc_start: 0.8845 (mmm) cc_final: 0.8197 (mmm) REVERT: I 2198 MET cc_start: 0.9278 (mpp) cc_final: 0.9037 (mpp) REVERT: I 2208 MET cc_start: 0.9523 (ttm) cc_final: 0.9200 (ttp) REVERT: I 2211 MET cc_start: 0.9212 (tmm) cc_final: 0.8983 (tmm) REVERT: I 2250 MET cc_start: 0.8929 (mmp) cc_final: 0.8671 (mmp) REVERT: I 2356 LEU cc_start: 0.9613 (mm) cc_final: 0.9387 (mm) REVERT: I 2423 MET cc_start: 0.7430 (ppp) cc_final: 0.7022 (ppp) REVERT: I 3673 MET cc_start: 0.9040 (tmm) cc_final: 0.8797 (tmm) REVERT: I 3758 MET cc_start: 0.9431 (tpt) cc_final: 0.9198 (tpp) REVERT: I 3803 SER cc_start: 0.9474 (m) cc_final: 0.9041 (t) REVERT: I 3882 GLN cc_start: 0.9075 (tt0) cc_final: 0.8601 (tm-30) REVERT: I 3897 ASN cc_start: 0.9236 (t0) cc_final: 0.8782 (t0) REVERT: I 3955 MET cc_start: 0.8625 (ttm) cc_final: 0.8368 (ttm) REVERT: I 3999 MET cc_start: 0.9149 (mmm) cc_final: 0.8659 (mpp) REVERT: I 4000 MET cc_start: 0.8156 (ttm) cc_final: 0.7915 (ttm) REVERT: I 4023 MET cc_start: 0.9082 (tmm) cc_final: 0.8775 (tmm) REVERT: I 4057 MET cc_start: 0.8912 (mtp) cc_final: 0.8636 (mtt) REVERT: I 4064 MET cc_start: 0.9344 (mtm) cc_final: 0.9054 (mtp) REVERT: I 4066 LEU cc_start: 0.9036 (tt) cc_final: 0.8808 (mm) REVERT: I 4196 GLU cc_start: 0.8490 (pp20) cc_final: 0.8131 (tm-30) REVERT: I 4238 CYS cc_start: 0.9268 (m) cc_final: 0.8472 (t) REVERT: I 4630 TYR cc_start: 0.7708 (t80) cc_final: 0.7420 (t80) REVERT: I 4723 LYS cc_start: 0.9646 (ttmm) cc_final: 0.9418 (ttpp) REVERT: I 4743 MET cc_start: 0.7691 (mmm) cc_final: 0.7157 (mmt) REVERT: I 4769 MET cc_start: 0.6891 (tpt) cc_final: 0.6632 (tpp) REVERT: I 4796 MET cc_start: 0.9115 (tpt) cc_final: 0.8710 (tpt) REVERT: I 4925 ILE cc_start: 0.9446 (mp) cc_final: 0.9208 (mt) REVERT: I 4954 MET cc_start: 0.8966 (mmm) cc_final: 0.8161 (mmm) REVERT: I 4977 THR cc_start: 0.9582 (m) cc_final: 0.8869 (p) REVERT: I 4981 GLU cc_start: 0.8704 (mt-10) cc_final: 0.8393 (mt-10) REVERT: I 4989 MET cc_start: 0.8486 (tpt) cc_final: 0.7707 (tpt) REVERT: I 5007 GLU cc_start: 0.8786 (mt-10) cc_final: 0.8374 (mt-10) REVERT: I 5013 MET cc_start: 0.9400 (tpp) cc_final: 0.8902 (tpp) REVERT: I 5036 LEU cc_start: 0.8380 (tp) cc_final: 0.8069 (tp) REVERT: G 116 MET cc_start: 0.8987 (mtm) cc_final: 0.8468 (mtp) REVERT: G 196 MET cc_start: 0.8797 (mmp) cc_final: 0.8211 (mmm) REVERT: G 197 GLN cc_start: 0.8774 (mp10) cc_final: 0.8329 (mp10) REVERT: G 202 MET cc_start: 0.8356 (tpt) cc_final: 0.8095 (tpt) REVERT: G 346 CYS cc_start: 0.9385 (m) cc_final: 0.9062 (m) REVERT: G 524 GLU cc_start: 0.9108 (tp30) cc_final: 0.8635 (tm-30) REVERT: G 1944 GLU cc_start: 0.8387 (tm-30) cc_final: 0.8090 (tm-30) REVERT: G 1950 GLU cc_start: 0.9304 (tt0) cc_final: 0.8750 (tp30) REVERT: G 2153 MET cc_start: 0.8859 (mmm) cc_final: 0.8208 (mmm) REVERT: G 2198 MET cc_start: 0.9385 (mmp) cc_final: 0.9166 (mpp) REVERT: G 2208 MET cc_start: 0.9529 (ttm) cc_final: 0.9207 (ttp) REVERT: G 2211 MET cc_start: 0.9211 (tmm) cc_final: 0.8987 (tmm) REVERT: G 2250 MET cc_start: 0.8947 (mmp) cc_final: 0.8690 (mmp) REVERT: G 2356 LEU cc_start: 0.9617 (mm) cc_final: 0.9402 (mm) REVERT: G 2423 MET cc_start: 0.7411 (ppp) cc_final: 0.7002 (ppp) REVERT: G 3673 MET cc_start: 0.9037 (tmm) cc_final: 0.8764 (tmm) REVERT: G 3758 MET cc_start: 0.9427 (tpt) cc_final: 0.9198 (tpp) REVERT: G 3778 MET cc_start: 0.9373 (ppp) cc_final: 0.9119 (ppp) REVERT: G 3782 MET cc_start: 0.8713 (mmm) cc_final: 0.8500 (tpt) REVERT: G 3803 SER cc_start: 0.9476 (m) cc_final: 0.9014 (t) REVERT: G 3882 GLN cc_start: 0.9060 (tt0) cc_final: 0.8599 (tm-30) REVERT: G 3897 ASN cc_start: 0.9232 (t0) cc_final: 0.8786 (t0) REVERT: G 3955 MET cc_start: 0.8638 (ttm) cc_final: 0.8383 (ttm) REVERT: G 3999 MET cc_start: 0.9132 (mmm) cc_final: 0.8637 (mpp) REVERT: G 4023 MET cc_start: 0.9042 (tmm) cc_final: 0.8647 (tmm) REVERT: G 4057 MET cc_start: 0.8914 (mtp) cc_final: 0.8646 (mtm) REVERT: G 4064 MET cc_start: 0.9307 (mtm) cc_final: 0.9017 (mtm) REVERT: G 4138 ASP cc_start: 0.8884 (p0) cc_final: 0.8272 (p0) REVERT: G 4630 TYR cc_start: 0.7678 (t80) cc_final: 0.7412 (t80) REVERT: G 4743 MET cc_start: 0.7721 (mmm) cc_final: 0.7185 (mmt) REVERT: G 4769 MET cc_start: 0.6898 (tpt) cc_final: 0.6643 (tpp) REVERT: G 4796 MET cc_start: 0.9116 (tpt) cc_final: 0.8723 (tpt) REVERT: G 4879 MET cc_start: 0.8841 (tpt) cc_final: 0.8634 (tpt) REVERT: G 4925 ILE cc_start: 0.9443 (mp) cc_final: 0.9216 (mt) REVERT: G 4952 GLU cc_start: 0.8357 (pp20) cc_final: 0.7840 (pp20) REVERT: G 4976 GLU cc_start: 0.8622 (mm-30) cc_final: 0.8200 (tp30) REVERT: G 4979 THR cc_start: 0.8443 (p) cc_final: 0.7887 (p) REVERT: G 4989 MET cc_start: 0.8243 (ttt) cc_final: 0.8021 (ttt) REVERT: G 5007 GLU cc_start: 0.8790 (mt-10) cc_final: 0.8318 (mt-10) REVERT: G 5013 MET cc_start: 0.9395 (tpp) cc_final: 0.8928 (tpp) outliers start: 6 outliers final: 1 residues processed: 1323 average time/residue: 0.9122 time to fit residues: 2190.9623 Evaluate side-chains 999 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 997 time to evaluate : 9.227 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 28 optimal weight: 8.9990 chunk 15 optimal weight: 10.0000 chunk 32 optimal weight: 9.9990 chunk 26 optimal weight: 20.0000 chunk 0 optimal weight: 30.0000 chunk 19 optimal weight: 3.9990 chunk 34 optimal weight: 4.9990 chunk 9 optimal weight: 0.7980 chunk 13 optimal weight: 0.0040 chunk 7 optimal weight: 8.9990 chunk 22 optimal weight: 10.0000 overall best weight: 3.7598 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 838 HIS B1679 ASN B1941 ASN ** B2007 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4209 GLN ** E 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 838 HIS E1679 ASN ** E2007 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4037 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E4133 GLN E4209 GLN E4973 HIS ** I 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 838 HIS ** I1660 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I1679 ASN ** I2007 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I4209 GLN I4946 GLN ** G 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 838 HIS G1679 ASN G1941 ASN ** G2007 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4209 GLN G4973 HIS Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7875 moved from start: 0.4045 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.077 123720 Z= 0.236 Angle : 0.632 9.976 168736 Z= 0.322 Chirality : 0.040 0.288 19720 Planarity : 0.005 0.086 22200 Dihedral : 5.976 81.123 18292 Min Nonbonded Distance : 1.896 Molprobity Statistics. All-atom Clashscore : 12.12 Ramachandran Plot: Outliers : 0.10 % Allowed : 10.86 % Favored : 89.05 % Rotamer: Outliers : 0.04 % Allowed : 2.62 % Favored : 97.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 2.44 % Twisted General : 0.13 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.93 (0.07), residues: 13356 helix: 0.12 (0.07), residues: 5884 sheet: -1.64 (0.15), residues: 1152 loop : -2.66 (0.07), residues: 6320 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP G4716 HIS 0.012 0.001 HIS B4983 PHE 0.022 0.002 PHE I3996 TYR 0.022 0.001 TYR E1712 ARG 0.010 0.001 ARG I4215 *********************** 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 1223 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 1219 time to evaluate : 9.368 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: F 3 GLU cc_start: 0.9110 (mt-10) cc_final: 0.8657 (mp0) REVERT: F 29 MET cc_start: 0.7996 (tpp) cc_final: 0.7359 (tpt) REVERT: F 36 PHE cc_start: 0.7944 (p90) cc_final: 0.7178 (p90) REVERT: A 3 GLU cc_start: 0.9075 (mt-10) cc_final: 0.8772 (mp0) REVERT: A 29 MET cc_start: 0.8005 (tpp) cc_final: 0.7371 (tpt) REVERT: H 3 GLU cc_start: 0.9126 (mt-10) cc_final: 0.8795 (mp0) REVERT: H 29 MET cc_start: 0.8050 (tpp) cc_final: 0.7408 (tpt) REVERT: H 36 PHE cc_start: 0.8049 (p90) cc_final: 0.7390 (p90) REVERT: H 106 LEU cc_start: 0.7804 (mt) cc_final: 0.7602 (pp) REVERT: H 107 GLU cc_start: 0.6710 (pt0) cc_final: 0.6197 (pt0) REVERT: J 3 GLU cc_start: 0.9140 (mt-10) cc_final: 0.8798 (mp0) REVERT: J 29 MET cc_start: 0.8039 (tpp) cc_final: 0.7426 (tpt) REVERT: B 116 MET cc_start: 0.9047 (mtm) cc_final: 0.8586 (mtt) REVERT: B 346 CYS cc_start: 0.9387 (m) cc_final: 0.9157 (m) REVERT: B 397 GLU cc_start: 0.9290 (tt0) cc_final: 0.8857 (mp0) REVERT: B 524 GLU cc_start: 0.9156 (tp30) cc_final: 0.8655 (tm-30) REVERT: B 911 HIS cc_start: 0.7517 (m-70) cc_final: 0.7156 (p-80) REVERT: B 1713 ASP cc_start: 0.8789 (m-30) cc_final: 0.8578 (t0) REVERT: B 1944 GLU cc_start: 0.8432 (tm-30) cc_final: 0.8146 (tm-30) REVERT: B 1950 GLU cc_start: 0.9325 (tt0) cc_final: 0.8769 (tp30) REVERT: B 2153 MET cc_start: 0.8793 (mmm) cc_final: 0.8109 (mmp) REVERT: B 2198 MET cc_start: 0.9335 (mpp) cc_final: 0.9085 (mpp) REVERT: B 2208 MET cc_start: 0.9545 (ttt) cc_final: 0.9321 (ttt) REVERT: B 2211 MET cc_start: 0.9235 (tmm) cc_final: 0.8979 (tmm) REVERT: B 2423 MET cc_start: 0.7464 (ppp) cc_final: 0.6540 (ppp) REVERT: B 3782 MET cc_start: 0.8573 (tpt) cc_final: 0.8330 (tpt) REVERT: B 3790 THR cc_start: 0.9404 (p) cc_final: 0.9188 (t) REVERT: B 3803 SER cc_start: 0.9521 (m) cc_final: 0.9091 (t) REVERT: B 3843 ASP cc_start: 0.8614 (m-30) cc_final: 0.8388 (m-30) REVERT: B 3850 GLN cc_start: 0.9307 (pt0) cc_final: 0.9104 (tm-30) REVERT: B 3882 GLN cc_start: 0.9082 (tt0) cc_final: 0.8589 (tm-30) REVERT: B 3897 ASN cc_start: 0.9245 (t0) cc_final: 0.8869 (t0) REVERT: B 4023 MET cc_start: 0.9035 (tmm) cc_final: 0.8821 (tmm) REVERT: B 4034 ASN cc_start: 0.8678 (t0) cc_final: 0.8408 (t0) REVERT: B 4057 MET cc_start: 0.8589 (mtm) cc_final: 0.8316 (mtm) REVERT: B 4066 LEU cc_start: 0.9154 (tt) cc_final: 0.8887 (mm) REVERT: B 4238 CYS cc_start: 0.9238 (m) cc_final: 0.8542 (t) REVERT: B 4581 LYS cc_start: 0.9494 (tttt) cc_final: 0.9140 (ptmm) REVERT: B 4630 TYR cc_start: 0.7569 (t80) cc_final: 0.6785 (t80) REVERT: B 4680 LYS cc_start: 0.9413 (mtmm) cc_final: 0.9133 (mttt) REVERT: B 4723 LYS cc_start: 0.9683 (ttmm) cc_final: 0.9452 (ttpp) REVERT: B 4796 MET cc_start: 0.9163 (tpt) cc_final: 0.8799 (tpt) REVERT: B 4954 MET cc_start: 0.9175 (mmp) cc_final: 0.8749 (tmm) REVERT: B 4989 MET cc_start: 0.8516 (tpt) cc_final: 0.7670 (tpt) REVERT: E 116 MET cc_start: 0.8982 (mtm) cc_final: 0.8547 (mtt) REVERT: E 196 MET cc_start: 0.8809 (mmp) cc_final: 0.8484 (mmm) REVERT: E 397 GLU cc_start: 0.9292 (tt0) cc_final: 0.8849 (mp0) REVERT: E 453 GLU cc_start: 0.8770 (tt0) cc_final: 0.8462 (mt-10) REVERT: E 1713 ASP cc_start: 0.9170 (t0) cc_final: 0.8930 (t0) REVERT: E 1944 GLU cc_start: 0.8448 (tm-30) cc_final: 0.8171 (tm-30) REVERT: E 1950 GLU cc_start: 0.9326 (tt0) cc_final: 0.8769 (tp30) REVERT: E 2153 MET cc_start: 0.8829 (mmm) cc_final: 0.8219 (mmm) REVERT: E 2198 MET cc_start: 0.9323 (mpp) cc_final: 0.9075 (mpp) REVERT: E 2208 MET cc_start: 0.9489 (ttm) cc_final: 0.9234 (ttm) REVERT: E 2211 MET cc_start: 0.9221 (tmm) cc_final: 0.9000 (tmm) REVERT: E 2423 MET cc_start: 0.7443 (ppp) cc_final: 0.6526 (ppp) REVERT: E 3673 MET cc_start: 0.9118 (tmm) cc_final: 0.8672 (tmm) REVERT: E 3723 MET cc_start: 0.9211 (mmt) cc_final: 0.9004 (mmt) REVERT: E 3782 MET cc_start: 0.8670 (tpt) cc_final: 0.8453 (tpt) REVERT: E 3803 SER cc_start: 0.9524 (m) cc_final: 0.9073 (t) REVERT: E 3850 GLN cc_start: 0.9295 (pt0) cc_final: 0.9012 (tm-30) REVERT: E 3897 ASN cc_start: 0.9250 (t0) cc_final: 0.8847 (t0) REVERT: E 3921 ASP cc_start: 0.8865 (m-30) cc_final: 0.8635 (m-30) REVERT: E 3955 MET cc_start: 0.8690 (ttm) cc_final: 0.8447 (ttm) REVERT: E 3999 MET cc_start: 0.9162 (mmm) cc_final: 0.8621 (mpp) REVERT: E 4023 MET cc_start: 0.9099 (tmm) cc_final: 0.8715 (tmm) REVERT: E 4057 MET cc_start: 0.8800 (mtp) cc_final: 0.8587 (mtm) REVERT: E 4064 MET cc_start: 0.9407 (mmm) cc_final: 0.8924 (mmm) REVERT: E 4138 ASP cc_start: 0.9067 (p0) cc_final: 0.8309 (p0) REVERT: E 4630 TYR cc_start: 0.7675 (t80) cc_final: 0.7382 (t80) REVERT: E 4680 LYS cc_start: 0.9413 (mtmm) cc_final: 0.9128 (mttt) REVERT: E 4723 LYS cc_start: 0.9684 (ttmm) cc_final: 0.9448 (ttpp) REVERT: E 4743 MET cc_start: 0.7724 (mmm) cc_final: 0.7424 (mmt) REVERT: E 4796 MET cc_start: 0.9150 (tpt) cc_final: 0.8741 (tpt) REVERT: E 4815 ASP cc_start: 0.8423 (p0) cc_final: 0.7861 (p0) REVERT: E 4952 GLU cc_start: 0.8574 (pp20) cc_final: 0.7998 (pp20) REVERT: E 4977 THR cc_start: 0.9637 (m) cc_final: 0.9196 (p) REVERT: E 4993 MET cc_start: 0.8998 (tmm) cc_final: 0.8736 (tmm) REVERT: E 5013 MET cc_start: 0.9411 (tpp) cc_final: 0.9041 (tpp) REVERT: E 5036 LEU cc_start: 0.8456 (tp) cc_final: 0.8067 (tp) REVERT: I 116 MET cc_start: 0.8992 (mtm) cc_final: 0.8540 (mtt) REVERT: I 196 MET cc_start: 0.8792 (mmp) cc_final: 0.8470 (mmm) REVERT: I 397 GLU cc_start: 0.9282 (tt0) cc_final: 0.8913 (mp0) REVERT: I 524 GLU cc_start: 0.9146 (tp30) cc_final: 0.8666 (tm-30) REVERT: I 664 PHE cc_start: 0.7905 (m-10) cc_final: 0.7396 (m-10) REVERT: I 911 HIS cc_start: 0.7639 (m-70) cc_final: 0.7229 (p-80) REVERT: I 1698 LEU cc_start: 0.9587 (tt) cc_final: 0.9376 (tp) REVERT: I 1713 ASP cc_start: 0.8896 (m-30) cc_final: 0.8506 (t0) REVERT: I 1944 GLU cc_start: 0.8436 (tm-30) cc_final: 0.8150 (tm-30) REVERT: I 1950 GLU cc_start: 0.9325 (tt0) cc_final: 0.8763 (tp30) REVERT: I 2153 MET cc_start: 0.8840 (mmm) cc_final: 0.8213 (mmm) REVERT: I 2198 MET cc_start: 0.9365 (mpp) cc_final: 0.9117 (mpp) REVERT: I 2208 MET cc_start: 0.9527 (ttm) cc_final: 0.9208 (ttp) REVERT: I 2211 MET cc_start: 0.9237 (tmm) cc_final: 0.9013 (tmm) REVERT: I 2423 MET cc_start: 0.7455 (ppp) cc_final: 0.7043 (ppp) REVERT: I 3673 MET cc_start: 0.9130 (tmm) cc_final: 0.8696 (tmm) REVERT: I 3723 MET cc_start: 0.9282 (mmt) cc_final: 0.9000 (mmt) REVERT: I 3758 MET cc_start: 0.9472 (tpt) cc_final: 0.9272 (tpp) REVERT: I 3782 MET cc_start: 0.8575 (tpt) cc_final: 0.8227 (tpt) REVERT: I 3803 SER cc_start: 0.9518 (m) cc_final: 0.9079 (t) REVERT: I 3843 ASP cc_start: 0.8588 (m-30) cc_final: 0.8353 (m-30) REVERT: I 3850 GLN cc_start: 0.9299 (pt0) cc_final: 0.9020 (tm-30) REVERT: I 3897 ASN cc_start: 0.9250 (t0) cc_final: 0.8852 (t0) REVERT: I 3955 MET cc_start: 0.8695 (ttm) cc_final: 0.8437 (ttm) REVERT: I 3999 MET cc_start: 0.9174 (mmm) cc_final: 0.8651 (mpp) REVERT: I 4000 MET cc_start: 0.8219 (ttm) cc_final: 0.8007 (ttm) REVERT: I 4023 MET cc_start: 0.9107 (tmm) cc_final: 0.8719 (tmm) REVERT: I 4057 MET cc_start: 0.8899 (mtp) cc_final: 0.8600 (mtt) REVERT: I 4064 MET cc_start: 0.9310 (mtm) cc_final: 0.8955 (mtp) REVERT: I 4066 LEU cc_start: 0.9077 (tt) cc_final: 0.8836 (mm) REVERT: I 4138 ASP cc_start: 0.9071 (p0) cc_final: 0.8323 (p0) REVERT: I 4238 CYS cc_start: 0.9269 (m) cc_final: 0.8506 (t) REVERT: I 4630 TYR cc_start: 0.7710 (t80) cc_final: 0.7404 (t80) REVERT: I 4680 LYS cc_start: 0.9413 (mtmm) cc_final: 0.9116 (mttt) REVERT: I 4723 LYS cc_start: 0.9647 (ttmm) cc_final: 0.9415 (ttpp) REVERT: I 4743 MET cc_start: 0.7753 (mmm) cc_final: 0.7448 (mmt) REVERT: I 4769 MET cc_start: 0.6817 (tpt) cc_final: 0.6603 (tpp) REVERT: I 4796 MET cc_start: 0.9133 (tpt) cc_final: 0.8764 (tpt) REVERT: I 4815 ASP cc_start: 0.8677 (m-30) cc_final: 0.8053 (p0) REVERT: I 4839 MET cc_start: 0.8925 (mmt) cc_final: 0.8720 (mmt) REVERT: I 4952 GLU cc_start: 0.8470 (pp20) cc_final: 0.7979 (pp20) REVERT: I 4954 MET cc_start: 0.9074 (mmm) cc_final: 0.8793 (mmm) REVERT: I 4977 THR cc_start: 0.9610 (m) cc_final: 0.8868 (p) REVERT: I 4981 GLU cc_start: 0.8726 (mt-10) cc_final: 0.8444 (mt-10) REVERT: I 4989 MET cc_start: 0.8423 (tpt) cc_final: 0.7489 (tpt) REVERT: I 5013 MET cc_start: 0.9444 (tpp) cc_final: 0.9078 (tpp) REVERT: I 5036 LEU cc_start: 0.8458 (tp) cc_final: 0.8133 (tp) REVERT: G 116 MET cc_start: 0.8976 (mtm) cc_final: 0.8532 (mtt) REVERT: G 196 MET cc_start: 0.8813 (mmp) cc_final: 0.8476 (mmm) REVERT: G 202 MET cc_start: 0.8577 (tpt) cc_final: 0.8312 (tpt) REVERT: G 346 CYS cc_start: 0.9359 (m) cc_final: 0.9107 (m) REVERT: G 397 GLU cc_start: 0.8273 (mp0) cc_final: 0.8063 (mp0) REVERT: G 524 GLU cc_start: 0.9141 (tp30) cc_final: 0.8682 (tm-30) REVERT: G 525 LEU cc_start: 0.9553 (tp) cc_final: 0.9345 (tt) REVERT: G 959 TYR cc_start: 0.7767 (m-80) cc_final: 0.7555 (m-80) REVERT: G 1698 LEU cc_start: 0.9583 (tt) cc_final: 0.9370 (tp) REVERT: G 1944 GLU cc_start: 0.8399 (tm-30) cc_final: 0.8123 (tm-30) REVERT: G 1950 GLU cc_start: 0.9327 (tt0) cc_final: 0.8771 (tp30) REVERT: G 2153 MET cc_start: 0.8829 (mmm) cc_final: 0.8207 (mmm) REVERT: G 2208 MET cc_start: 0.9521 (ttm) cc_final: 0.9201 (ttt) REVERT: G 2211 MET cc_start: 0.9233 (tmm) cc_final: 0.9005 (tmm) REVERT: G 2423 MET cc_start: 0.7433 (ppp) cc_final: 0.7017 (ppp) REVERT: G 3673 MET cc_start: 0.9108 (tmm) cc_final: 0.8681 (tmm) REVERT: G 3723 MET cc_start: 0.9204 (mmt) cc_final: 0.8987 (mmt) REVERT: G 3782 MET cc_start: 0.8758 (mmm) cc_final: 0.8237 (tpt) REVERT: G 3803 SER cc_start: 0.9512 (m) cc_final: 0.9062 (t) REVERT: G 3843 ASP cc_start: 0.8617 (m-30) cc_final: 0.8387 (m-30) REVERT: G 3850 GLN cc_start: 0.9295 (pt0) cc_final: 0.9026 (tm-30) REVERT: G 3897 ASN cc_start: 0.9246 (t0) cc_final: 0.8848 (t0) REVERT: G 3921 ASP cc_start: 0.8907 (m-30) cc_final: 0.8661 (m-30) REVERT: G 3955 MET cc_start: 0.8703 (ttm) cc_final: 0.8423 (ttm) REVERT: G 3996 PHE cc_start: 0.8407 (m-10) cc_final: 0.8035 (m-10) REVERT: G 3999 MET cc_start: 0.9124 (mmm) cc_final: 0.8592 (mpp) REVERT: G 4001 MET cc_start: 0.8500 (mmt) cc_final: 0.8213 (tpt) REVERT: G 4023 MET cc_start: 0.9067 (tmm) cc_final: 0.8825 (tmm) REVERT: G 4057 MET cc_start: 0.8875 (mtp) cc_final: 0.8591 (mtm) REVERT: G 4110 PHE cc_start: 0.8709 (t80) cc_final: 0.8362 (t80) REVERT: G 4138 ASP cc_start: 0.8928 (p0) cc_final: 0.8318 (p0) REVERT: G 4630 TYR cc_start: 0.7672 (t80) cc_final: 0.7387 (t80) REVERT: G 4680 LYS cc_start: 0.9414 (mtmm) cc_final: 0.9112 (mttt) REVERT: G 4743 MET cc_start: 0.7718 (mmm) cc_final: 0.7451 (mmt) REVERT: G 4769 MET cc_start: 0.6819 (tpt) cc_final: 0.6569 (tpp) REVERT: G 4796 MET cc_start: 0.9114 (tpt) cc_final: 0.8762 (tpt) REVERT: G 4815 ASP cc_start: 0.8697 (m-30) cc_final: 0.8078 (p0) REVERT: G 4952 GLU cc_start: 0.8533 (pp20) cc_final: 0.8029 (pp20) REVERT: G 4976 GLU cc_start: 0.8648 (mm-30) cc_final: 0.8246 (tp30) REVERT: G 4979 THR cc_start: 0.8560 (p) cc_final: 0.7913 (p) REVERT: G 5013 MET cc_start: 0.9436 (tpp) cc_final: 0.9085 (tpp) outliers start: 4 outliers final: 2 residues processed: 1223 average time/residue: 0.9207 time to fit residues: 2045.1982 Evaluate side-chains 964 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 962 time to evaluate : 9.334 ------------------------------------------------------------------------------- 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: 4.9990 chunk 38 optimal weight: 10.0000 chunk 32 optimal weight: 9.9990 chunk 17 optimal weight: 7.9990 chunk 3 optimal weight: 7.9990 chunk 12 optimal weight: 0.5980 chunk 20 optimal weight: 30.0000 chunk 37 optimal weight: 20.0000 chunk 4 optimal weight: 3.9990 chunk 22 optimal weight: 0.7980 chunk 28 optimal weight: 5.9990 overall best weight: 3.2786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2007 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4209 GLN B4973 HIS ** E 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1941 ASN ** E2007 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4037 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E4946 GLN ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I1941 ASN ** I2007 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I4973 HIS ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2007 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4037 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7869 moved from start: 0.4231 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 123720 Z= 0.211 Angle : 0.620 12.796 168736 Z= 0.313 Chirality : 0.039 0.220 19720 Planarity : 0.005 0.087 22200 Dihedral : 5.862 75.012 18292 Min Nonbonded Distance : 2.039 Molprobity Statistics. All-atom Clashscore : 11.48 Ramachandran Plot: Outliers : 0.10 % Allowed : 10.47 % Favored : 89.43 % Rotamer: Outliers : 0.02 % Allowed : 2.36 % Favored : 97.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 2.44 % Twisted General : 0.09 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.71 (0.07), residues: 13356 helix: 0.33 (0.07), residues: 5876 sheet: -1.58 (0.15), residues: 1152 loop : -2.56 (0.08), residues: 6328 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.001 TRP G4716 HIS 0.010 0.001 HIS B4978 PHE 0.022 0.001 PHE I3669 TYR 0.023 0.001 TYR I4560 ARG 0.011 0.000 ARG B1680 *********************** 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 1199 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 1197 time to evaluate : 9.294 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: F 3 GLU cc_start: 0.9097 (mt-10) cc_final: 0.8655 (mp0) REVERT: F 29 MET cc_start: 0.8015 (tpp) cc_final: 0.7567 (tpt) REVERT: A 3 GLU cc_start: 0.9092 (mt-10) cc_final: 0.8783 (mp0) REVERT: A 29 MET cc_start: 0.8003 (tpp) cc_final: 0.7550 (tpt) REVERT: H 3 GLU cc_start: 0.9134 (mt-10) cc_final: 0.8801 (mp0) REVERT: H 29 MET cc_start: 0.8054 (tpp) cc_final: 0.7565 (tpt) REVERT: H 106 LEU cc_start: 0.7884 (mt) cc_final: 0.7650 (pp) REVERT: H 107 GLU cc_start: 0.6915 (pt0) cc_final: 0.6374 (pt0) REVERT: J 3 GLU cc_start: 0.9143 (mt-10) cc_final: 0.8565 (mp0) REVERT: J 29 MET cc_start: 0.8035 (tpp) cc_final: 0.7563 (tpt) REVERT: J 75 THR cc_start: 0.8831 (m) cc_final: 0.8562 (p) REVERT: B 116 MET cc_start: 0.9036 (mtm) cc_final: 0.8555 (mtp) REVERT: B 196 MET cc_start: 0.8915 (mmp) cc_final: 0.8640 (mmm) REVERT: B 346 CYS cc_start: 0.9360 (m) cc_final: 0.9130 (m) REVERT: B 403 MET cc_start: 0.9185 (mmp) cc_final: 0.8983 (mmm) REVERT: B 524 GLU cc_start: 0.9149 (tp30) cc_final: 0.8644 (tm-30) REVERT: B 911 HIS cc_start: 0.7476 (m-70) cc_final: 0.7050 (p-80) REVERT: B 961 MET cc_start: 0.6448 (mmp) cc_final: 0.5732 (mmm) REVERT: B 1713 ASP cc_start: 0.8849 (m-30) cc_final: 0.8580 (t0) REVERT: B 1730 MET cc_start: 0.8763 (ppp) cc_final: 0.8538 (ppp) REVERT: B 1944 GLU cc_start: 0.8464 (tm-30) cc_final: 0.8139 (tm-30) REVERT: B 1950 GLU cc_start: 0.9336 (tt0) cc_final: 0.8766 (tp30) REVERT: B 2153 MET cc_start: 0.8775 (mmm) cc_final: 0.8106 (mmm) REVERT: B 2198 MET cc_start: 0.9366 (mpp) cc_final: 0.9111 (mpp) REVERT: B 2208 MET cc_start: 0.9533 (ttt) cc_final: 0.9320 (ttt) REVERT: B 2211 MET cc_start: 0.9216 (tmm) cc_final: 0.8960 (tmm) REVERT: B 2251 PHE cc_start: 0.8846 (t80) cc_final: 0.8596 (t80) REVERT: B 2423 MET cc_start: 0.7480 (ppp) cc_final: 0.6548 (ppp) REVERT: B 3673 MET cc_start: 0.9014 (tmm) cc_final: 0.8792 (tmm) REVERT: B 3758 MET cc_start: 0.9412 (tpt) cc_final: 0.9153 (tpp) REVERT: B 3782 MET cc_start: 0.8621 (tpt) cc_final: 0.8395 (tpt) REVERT: B 3790 THR cc_start: 0.9402 (p) cc_final: 0.9169 (t) REVERT: B 3803 SER cc_start: 0.9529 (m) cc_final: 0.9083 (t) REVERT: B 3850 GLN cc_start: 0.9296 (pt0) cc_final: 0.9041 (tm-30) REVERT: B 3882 GLN cc_start: 0.9085 (tt0) cc_final: 0.8548 (tm-30) REVERT: B 3897 ASN cc_start: 0.9232 (t0) cc_final: 0.8871 (t0) REVERT: B 4023 MET cc_start: 0.9055 (tmm) cc_final: 0.8842 (tmm) REVERT: B 4034 ASN cc_start: 0.8566 (t0) cc_final: 0.8293 (t0) REVERT: B 4066 LEU cc_start: 0.8909 (tt) cc_final: 0.8695 (mm) REVERT: B 4238 CYS cc_start: 0.9255 (m) cc_final: 0.8609 (t) REVERT: B 4581 LYS cc_start: 0.9507 (tttt) cc_final: 0.9130 (ptmm) REVERT: B 4630 TYR cc_start: 0.7605 (t80) cc_final: 0.6957 (t80) REVERT: B 4680 LYS cc_start: 0.9450 (mtmm) cc_final: 0.9183 (mttt) REVERT: B 4723 LYS cc_start: 0.9688 (ttmm) cc_final: 0.9446 (ttpp) REVERT: B 4796 MET cc_start: 0.9174 (tpt) cc_final: 0.8849 (tpt) REVERT: B 4954 MET cc_start: 0.9169 (mmp) cc_final: 0.8765 (tmm) REVERT: B 4989 MET cc_start: 0.8527 (tpt) cc_final: 0.7703 (tpt) REVERT: E 116 MET cc_start: 0.8964 (mtm) cc_final: 0.8486 (mtp) REVERT: E 196 MET cc_start: 0.8743 (mmp) cc_final: 0.8517 (mmm) REVERT: E 453 GLU cc_start: 0.8773 (tt0) cc_final: 0.8450 (mt-10) REVERT: E 1713 ASP cc_start: 0.9188 (t0) cc_final: 0.8902 (t0) REVERT: E 1944 GLU cc_start: 0.8444 (tm-30) cc_final: 0.8144 (tm-30) REVERT: E 1950 GLU cc_start: 0.9339 (tt0) cc_final: 0.8771 (tp30) REVERT: E 2153 MET cc_start: 0.8837 (mmm) cc_final: 0.8210 (mmm) REVERT: E 2198 MET cc_start: 0.9317 (mpp) cc_final: 0.9066 (mpp) REVERT: E 2208 MET cc_start: 0.9466 (ttm) cc_final: 0.9167 (ttm) REVERT: E 2211 MET cc_start: 0.9220 (tmm) cc_final: 0.8989 (tmm) REVERT: E 2251 PHE cc_start: 0.8924 (t80) cc_final: 0.8671 (t80) REVERT: E 2423 MET cc_start: 0.7460 (ppp) cc_final: 0.6531 (ppp) REVERT: E 3723 MET cc_start: 0.9259 (mmt) cc_final: 0.8990 (mmt) REVERT: E 3803 SER cc_start: 0.9537 (m) cc_final: 0.9072 (t) REVERT: E 3843 ASP cc_start: 0.8618 (m-30) cc_final: 0.8383 (m-30) REVERT: E 3850 GLN cc_start: 0.9273 (pt0) cc_final: 0.9023 (tm-30) REVERT: E 3897 ASN cc_start: 0.9235 (t0) cc_final: 0.8864 (t0) REVERT: E 3999 MET cc_start: 0.9156 (mmm) cc_final: 0.8677 (mpp) REVERT: E 4023 MET cc_start: 0.9083 (tmm) cc_final: 0.8690 (tmm) REVERT: E 4057 MET cc_start: 0.8807 (mtp) cc_final: 0.8597 (mtm) REVERT: E 4064 MET cc_start: 0.9434 (mmm) cc_final: 0.9034 (mmm) REVERT: E 4138 ASP cc_start: 0.9055 (p0) cc_final: 0.8274 (p0) REVERT: E 4196 GLU cc_start: 0.8531 (pp20) cc_final: 0.8196 (tm-30) REVERT: E 4630 TYR cc_start: 0.7644 (t80) cc_final: 0.7368 (t80) REVERT: E 4680 LYS cc_start: 0.9451 (mtmm) cc_final: 0.9185 (mttt) REVERT: E 4723 LYS cc_start: 0.9661 (ttmm) cc_final: 0.9441 (ttpp) REVERT: E 4796 MET cc_start: 0.9176 (tpt) cc_final: 0.8828 (tpt) REVERT: E 4952 GLU cc_start: 0.8481 (pp20) cc_final: 0.7933 (pp20) REVERT: E 4977 THR cc_start: 0.9444 (m) cc_final: 0.9189 (p) REVERT: E 4993 MET cc_start: 0.9025 (tmm) cc_final: 0.8746 (tmm) REVERT: E 5013 MET cc_start: 0.9425 (tpp) cc_final: 0.9022 (tpp) REVERT: E 5036 LEU cc_start: 0.8480 (tp) cc_final: 0.8262 (tp) REVERT: I 116 MET cc_start: 0.8991 (mtm) cc_final: 0.8536 (mtt) REVERT: I 196 MET cc_start: 0.8737 (mmp) cc_final: 0.8509 (mmm) REVERT: I 524 GLU cc_start: 0.9134 (tp30) cc_final: 0.8659 (tm-30) REVERT: I 568 LEU cc_start: 0.9485 (mt) cc_final: 0.9283 (mt) REVERT: I 664 PHE cc_start: 0.8026 (m-10) cc_final: 0.7798 (m-10) REVERT: I 911 HIS cc_start: 0.7397 (m-70) cc_final: 0.6922 (p-80) REVERT: I 1713 ASP cc_start: 0.8953 (m-30) cc_final: 0.8563 (t0) REVERT: I 1944 GLU cc_start: 0.8434 (tm-30) cc_final: 0.8139 (tm-30) REVERT: I 1950 GLU cc_start: 0.9340 (tt0) cc_final: 0.8831 (tp30) REVERT: I 2120 MET cc_start: 0.8989 (mtm) cc_final: 0.8788 (mtm) REVERT: I 2153 MET cc_start: 0.8848 (mmm) cc_final: 0.8206 (mmm) REVERT: I 2198 MET cc_start: 0.9321 (mpp) cc_final: 0.9079 (mpp) REVERT: I 2208 MET cc_start: 0.9511 (ttm) cc_final: 0.9154 (ttt) REVERT: I 2211 MET cc_start: 0.9205 (tmm) cc_final: 0.8963 (tmm) REVERT: I 2423 MET cc_start: 0.7469 (ppp) cc_final: 0.7045 (ppp) REVERT: I 3673 MET cc_start: 0.9175 (tmm) cc_final: 0.8656 (tmm) REVERT: I 3723 MET cc_start: 0.9267 (mmt) cc_final: 0.9053 (mmt) REVERT: I 3782 MET cc_start: 0.8538 (tpt) cc_final: 0.8237 (tpt) REVERT: I 3803 SER cc_start: 0.9534 (m) cc_final: 0.9072 (t) REVERT: I 3843 ASP cc_start: 0.8570 (m-30) cc_final: 0.8328 (m-30) REVERT: I 3850 GLN cc_start: 0.9285 (pt0) cc_final: 0.9053 (tm-30) REVERT: I 3897 ASN cc_start: 0.9248 (t0) cc_final: 0.8857 (t0) REVERT: I 3917 ILE cc_start: 0.8722 (mt) cc_final: 0.8512 (mm) REVERT: I 3999 MET cc_start: 0.9175 (mmm) cc_final: 0.8656 (mpp) REVERT: I 4000 MET cc_start: 0.8185 (ttm) cc_final: 0.7946 (ttm) REVERT: I 4023 MET cc_start: 0.9110 (tmm) cc_final: 0.8695 (tmm) REVERT: I 4057 MET cc_start: 0.8868 (mtp) cc_final: 0.8557 (mtt) REVERT: I 4064 MET cc_start: 0.9318 (mtm) cc_final: 0.8871 (mtm) REVERT: I 4066 LEU cc_start: 0.9020 (tt) cc_final: 0.8594 (mm) REVERT: I 4070 ASP cc_start: 0.8816 (m-30) cc_final: 0.8604 (t70) REVERT: I 4138 ASP cc_start: 0.9058 (p0) cc_final: 0.8271 (p0) REVERT: I 4196 GLU cc_start: 0.8502 (pp20) cc_final: 0.8172 (tm-30) REVERT: I 4238 CYS cc_start: 0.9293 (m) cc_final: 0.8563 (t) REVERT: I 4630 TYR cc_start: 0.7674 (t80) cc_final: 0.7387 (t80) REVERT: I 4702 ASP cc_start: 0.8829 (m-30) cc_final: 0.8509 (m-30) REVERT: I 4769 MET cc_start: 0.6801 (tpt) cc_final: 0.6551 (tpp) REVERT: I 4796 MET cc_start: 0.9133 (tpt) cc_final: 0.8843 (tpt) REVERT: I 4815 ASP cc_start: 0.8682 (m-30) cc_final: 0.8020 (p0) REVERT: I 4839 MET cc_start: 0.8826 (mmt) cc_final: 0.8605 (mmt) REVERT: I 4952 GLU cc_start: 0.8532 (pp20) cc_final: 0.8067 (pp20) REVERT: I 4954 MET cc_start: 0.9117 (mmm) cc_final: 0.8807 (mmm) REVERT: I 4973 HIS cc_start: 0.7829 (OUTLIER) cc_final: 0.7574 (m170) REVERT: I 4977 THR cc_start: 0.9605 (m) cc_final: 0.9047 (p) REVERT: I 4989 MET cc_start: 0.8555 (tpt) cc_final: 0.7722 (tpt) REVERT: I 5013 MET cc_start: 0.9442 (tpp) cc_final: 0.9060 (tpp) REVERT: G 116 MET cc_start: 0.9048 (mtm) cc_final: 0.8548 (mtp) REVERT: G 196 MET cc_start: 0.8769 (mmp) cc_final: 0.8522 (mmm) REVERT: G 202 MET cc_start: 0.8618 (tpt) cc_final: 0.8381 (tpt) REVERT: G 346 CYS cc_start: 0.9366 (m) cc_final: 0.9093 (m) REVERT: G 397 GLU cc_start: 0.8339 (mp0) cc_final: 0.8133 (mp0) REVERT: G 403 MET cc_start: 0.9225 (mmp) cc_final: 0.9013 (mmm) REVERT: G 524 GLU cc_start: 0.9126 (tp30) cc_final: 0.8640 (tm-30) REVERT: G 525 LEU cc_start: 0.9570 (tp) cc_final: 0.9351 (tt) REVERT: G 1944 GLU cc_start: 0.8398 (tm-30) cc_final: 0.8111 (tm-30) REVERT: G 1950 GLU cc_start: 0.9326 (tt0) cc_final: 0.8772 (tp30) REVERT: G 2153 MET cc_start: 0.8841 (mmm) cc_final: 0.8203 (mmm) REVERT: G 2208 MET cc_start: 0.9510 (ttm) cc_final: 0.9160 (ttt) REVERT: G 2211 MET cc_start: 0.9197 (tmm) cc_final: 0.8954 (tmm) REVERT: G 2423 MET cc_start: 0.7468 (ppp) cc_final: 0.7044 (ppp) REVERT: G 3673 MET cc_start: 0.9147 (tmm) cc_final: 0.8588 (tmm) REVERT: G 3723 MET cc_start: 0.9259 (mmt) cc_final: 0.9044 (mmt) REVERT: G 3782 MET cc_start: 0.8764 (mmm) cc_final: 0.8524 (tpt) REVERT: G 3803 SER cc_start: 0.9537 (m) cc_final: 0.9069 (t) REVERT: G 3843 ASP cc_start: 0.8581 (m-30) cc_final: 0.8340 (m-30) REVERT: G 3850 GLN cc_start: 0.9269 (pt0) cc_final: 0.9026 (tm-30) REVERT: G 3897 ASN cc_start: 0.9232 (t0) cc_final: 0.8855 (t0) REVERT: G 3996 PHE cc_start: 0.8357 (m-10) cc_final: 0.8126 (m-10) REVERT: G 4001 MET cc_start: 0.8456 (mmt) cc_final: 0.8105 (tpp) REVERT: G 4023 MET cc_start: 0.9087 (tmm) cc_final: 0.8642 (tmm) REVERT: G 4057 MET cc_start: 0.8825 (mtp) cc_final: 0.8580 (mtt) REVERT: G 4110 PHE cc_start: 0.8777 (t80) cc_final: 0.8369 (t80) REVERT: G 4138 ASP cc_start: 0.8976 (p0) cc_final: 0.8347 (p0) REVERT: G 4630 TYR cc_start: 0.7639 (t80) cc_final: 0.7372 (t80) REVERT: G 4702 ASP cc_start: 0.8834 (m-30) cc_final: 0.8510 (m-30) REVERT: G 4769 MET cc_start: 0.6805 (tpt) cc_final: 0.6561 (tpp) REVERT: G 4796 MET cc_start: 0.9088 (tpt) cc_final: 0.8780 (tpt) REVERT: G 4815 ASP cc_start: 0.8712 (m-30) cc_final: 0.8020 (p0) REVERT: G 4925 ILE cc_start: 0.9425 (mt) cc_final: 0.9189 (mt) REVERT: G 4952 GLU cc_start: 0.8512 (pp20) cc_final: 0.8037 (pp20) REVERT: G 4976 GLU cc_start: 0.8656 (mm-30) cc_final: 0.8260 (tp30) REVERT: G 4979 THR cc_start: 0.8523 (p) cc_final: 0.7911 (p) REVERT: G 5013 MET cc_start: 0.9444 (tpp) cc_final: 0.9068 (tpp) outliers start: 2 outliers final: 0 residues processed: 1199 average time/residue: 0.8966 time to fit residues: 1953.0574 Evaluate side-chains 962 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 961 time to evaluate : 9.261 ------------------------------------------------------------------------------- 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: 9.9990 chunk 32 optimal weight: 10.0000 chunk 38 optimal weight: 5.9990 chunk 24 optimal weight: 6.9990 chunk 23 optimal weight: 6.9990 chunk 17 optimal weight: 8.9990 chunk 15 optimal weight: 2.9990 chunk 11 optimal weight: 6.9990 chunk 7 optimal weight: 20.0000 chunk 26 optimal weight: 0.0670 chunk 19 optimal weight: 6.9990 overall best weight: 4.6126 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 413 GLN ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2007 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B2173 GLN B3781 GLN B3900 GLN B4973 HIS ** E 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 904 HIS ** E2007 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E2173 GLN ** E3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E3900 GLN ** E4037 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E4973 HIS ** I 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2007 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I2173 GLN ** I3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I3900 GLN ** G 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G1084 GLN ** G2007 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G2173 GLN ** G3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G3900 GLN G4020 GLN ** G4037 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4973 HIS Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7897 moved from start: 0.4525 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.076 123720 Z= 0.273 Angle : 0.668 9.933 168736 Z= 0.340 Chirality : 0.041 0.281 19720 Planarity : 0.005 0.087 22200 Dihedral : 5.968 73.648 18292 Min Nonbonded Distance : 1.989 Molprobity Statistics. All-atom Clashscore : 13.52 Ramachandran Plot: Outliers : 0.09 % Allowed : 11.54 % Favored : 88.37 % Rotamer: Outliers : 0.09 % Allowed : 1.52 % Favored : 98.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 2.44 % Twisted General : 0.09 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.74 (0.07), residues: 13356 helix: 0.30 (0.07), residues: 5872 sheet: -1.51 (0.16), residues: 1056 loop : -2.57 (0.07), residues: 6428 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.002 TRP G4716 HIS 0.011 0.001 HIS E4978 PHE 0.040 0.002 PHE I1223 TYR 0.031 0.002 TYR I1089 ARG 0.005 0.001 ARG B4192 *********************** 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 1182 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 1173 time to evaluate : 9.297 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: F 3 GLU cc_start: 0.9092 (mt-10) cc_final: 0.8745 (mp0) REVERT: F 29 MET cc_start: 0.7957 (tpp) cc_final: 0.7512 (tpt) REVERT: F 100 ASP cc_start: 0.9071 (t0) cc_final: 0.8286 (p0) REVERT: A 3 GLU cc_start: 0.9102 (mt-10) cc_final: 0.8778 (mp0) REVERT: A 29 MET cc_start: 0.7936 (tpp) cc_final: 0.7677 (tpt) REVERT: H 3 GLU cc_start: 0.9123 (mt-10) cc_final: 0.8801 (mp0) REVERT: H 29 MET cc_start: 0.7968 (tpp) cc_final: 0.7528 (tpt) REVERT: H 100 ASP cc_start: 0.9087 (t0) cc_final: 0.8252 (p0) REVERT: J 3 GLU cc_start: 0.9123 (mt-10) cc_final: 0.8797 (mp0) REVERT: J 29 MET cc_start: 0.7956 (tpp) cc_final: 0.7542 (tpt) REVERT: J 100 ASP cc_start: 0.9096 (t0) cc_final: 0.8269 (p0) REVERT: B 116 MET cc_start: 0.9005 (mtm) cc_final: 0.8566 (mtt) REVERT: B 196 MET cc_start: 0.8968 (mmp) cc_final: 0.8743 (mmm) REVERT: B 346 CYS cc_start: 0.9355 (m) cc_final: 0.9122 (m) REVERT: B 397 GLU cc_start: 0.8406 (mp0) cc_final: 0.8194 (mp0) REVERT: B 403 MET cc_start: 0.9215 (mmp) cc_final: 0.8992 (mmm) REVERT: B 524 GLU cc_start: 0.9133 (tp30) cc_final: 0.8629 (tm-30) REVERT: B 664 PHE cc_start: 0.8257 (m-10) cc_final: 0.8021 (m-10) REVERT: B 961 MET cc_start: 0.6517 (mmp) cc_final: 0.5626 (mmm) REVERT: B 1713 ASP cc_start: 0.8979 (m-30) cc_final: 0.8602 (t0) REVERT: B 1944 GLU cc_start: 0.8487 (tm-30) cc_final: 0.8012 (tm-30) REVERT: B 1950 GLU cc_start: 0.9360 (tt0) cc_final: 0.8773 (tp30) REVERT: B 2153 MET cc_start: 0.8866 (mmm) cc_final: 0.8227 (mmm) REVERT: B 2198 MET cc_start: 0.9388 (mpp) cc_final: 0.9117 (mpp) REVERT: B 2208 MET cc_start: 0.9502 (ttt) cc_final: 0.9200 (ttt) REVERT: B 2211 MET cc_start: 0.9218 (tmm) cc_final: 0.8951 (tmm) REVERT: B 2423 MET cc_start: 0.7593 (ppp) cc_final: 0.6660 (ppp) REVERT: B 3673 MET cc_start: 0.9082 (tmm) cc_final: 0.8731 (tmm) REVERT: B 3758 MET cc_start: 0.9445 (tpt) cc_final: 0.9174 (tpp) REVERT: B 3790 THR cc_start: 0.9367 (p) cc_final: 0.9128 (t) REVERT: B 3803 SER cc_start: 0.9565 (m) cc_final: 0.9112 (t) REVERT: B 3843 ASP cc_start: 0.8649 (m-30) cc_final: 0.8407 (m-30) REVERT: B 3850 GLN cc_start: 0.9299 (pt0) cc_final: 0.9080 (tm-30) REVERT: B 3882 GLN cc_start: 0.9125 (tt0) cc_final: 0.8686 (tm-30) REVERT: B 3897 ASN cc_start: 0.9255 (t0) cc_final: 0.8958 (t0) REVERT: B 4034 ASN cc_start: 0.8679 (t0) cc_final: 0.8451 (t0) REVERT: B 4066 LEU cc_start: 0.8959 (tt) cc_final: 0.8738 (mm) REVERT: B 4238 CYS cc_start: 0.9303 (m) cc_final: 0.8681 (t) REVERT: B 4581 LYS cc_start: 0.9468 (tttt) cc_final: 0.9214 (ttpp) REVERT: B 4630 TYR cc_start: 0.7595 (t80) cc_final: 0.7177 (t80) REVERT: B 4676 GLU cc_start: 0.9365 (pt0) cc_final: 0.9164 (pt0) REVERT: B 4702 ASP cc_start: 0.8948 (m-30) cc_final: 0.8745 (m-30) REVERT: B 4723 LYS cc_start: 0.9707 (ttmm) cc_final: 0.9492 (ttpp) REVERT: B 4796 MET cc_start: 0.9133 (tpt) cc_final: 0.8747 (tpt) REVERT: B 4954 MET cc_start: 0.9227 (mmp) cc_final: 0.8773 (tmm) REVERT: B 4989 MET cc_start: 0.8588 (tpt) cc_final: 0.7635 (tpt) REVERT: E 116 MET cc_start: 0.9017 (mtm) cc_final: 0.8620 (mtt) REVERT: E 196 MET cc_start: 0.8890 (mmp) cc_final: 0.8511 (mmm) REVERT: E 346 CYS cc_start: 0.9417 (m) cc_final: 0.9206 (m) REVERT: E 397 GLU cc_start: 0.8439 (mp0) cc_final: 0.8231 (mp0) REVERT: E 403 MET cc_start: 0.9207 (mmp) cc_final: 0.8998 (mmm) REVERT: E 453 GLU cc_start: 0.8794 (tt0) cc_final: 0.8506 (mt-10) REVERT: E 664 PHE cc_start: 0.8283 (m-10) cc_final: 0.8035 (m-10) REVERT: E 1713 ASP cc_start: 0.9226 (t0) cc_final: 0.8911 (t0) REVERT: E 1944 GLU cc_start: 0.8498 (tm-30) cc_final: 0.8055 (tm-30) REVERT: E 1950 GLU cc_start: 0.9360 (tt0) cc_final: 0.8769 (tp30) REVERT: E 2153 MET cc_start: 0.8862 (mmm) cc_final: 0.8259 (mmm) REVERT: E 2198 MET cc_start: 0.9337 (mpp) cc_final: 0.9083 (mpp) REVERT: E 2208 MET cc_start: 0.9461 (ttm) cc_final: 0.9154 (ttm) REVERT: E 2211 MET cc_start: 0.9191 (tmm) cc_final: 0.8943 (tmm) REVERT: E 2251 PHE cc_start: 0.8978 (t80) cc_final: 0.8740 (t80) REVERT: E 2423 MET cc_start: 0.7576 (ppp) cc_final: 0.6644 (ppp) REVERT: E 3673 MET cc_start: 0.9007 (tmm) cc_final: 0.8780 (tmm) REVERT: E 3803 SER cc_start: 0.9546 (m) cc_final: 0.9088 (t) REVERT: E 3816 MET cc_start: 0.8641 (mtm) cc_final: 0.8430 (mtm) REVERT: E 3843 ASP cc_start: 0.8603 (m-30) cc_final: 0.8383 (m-30) REVERT: E 3850 GLN cc_start: 0.9289 (pt0) cc_final: 0.9061 (tm-30) REVERT: E 3897 ASN cc_start: 0.9214 (t0) cc_final: 0.8892 (t0) REVERT: E 3999 MET cc_start: 0.9171 (mmm) cc_final: 0.8641 (mpp) REVERT: E 4022 ASP cc_start: 0.8776 (m-30) cc_final: 0.8343 (m-30) REVERT: E 4023 MET cc_start: 0.9165 (tmm) cc_final: 0.8742 (tmm) REVERT: E 4044 MET cc_start: 0.9107 (mtp) cc_final: 0.8830 (mtm) REVERT: E 4064 MET cc_start: 0.9446 (mmm) cc_final: 0.9030 (mmm) REVERT: E 4177 TYR cc_start: 0.9287 (m-80) cc_final: 0.8877 (m-80) REVERT: E 4196 GLU cc_start: 0.8567 (pp20) cc_final: 0.8158 (tm-30) REVERT: E 4245 MET cc_start: 0.8673 (tmm) cc_final: 0.8366 (tmm) REVERT: E 4796 MET cc_start: 0.9125 (tpt) cc_final: 0.8708 (tpt) REVERT: E 4952 GLU cc_start: 0.8578 (pp20) cc_final: 0.8014 (pp20) REVERT: E 4977 THR cc_start: 0.9639 (m) cc_final: 0.9019 (p) REVERT: E 4981 GLU cc_start: 0.8758 (mt-10) cc_final: 0.8491 (mt-10) REVERT: E 4993 MET cc_start: 0.9013 (tmm) cc_final: 0.8783 (tmm) REVERT: E 5013 MET cc_start: 0.9444 (tpp) cc_final: 0.9045 (tpp) REVERT: E 5036 LEU cc_start: 0.8564 (tp) cc_final: 0.8340 (tp) REVERT: I 116 MET cc_start: 0.9033 (mtm) cc_final: 0.8591 (mtt) REVERT: I 196 MET cc_start: 0.8884 (mmp) cc_final: 0.8579 (mmm) REVERT: I 397 GLU cc_start: 0.8440 (mp0) cc_final: 0.8236 (mp0) REVERT: I 524 GLU cc_start: 0.9134 (tp30) cc_final: 0.8725 (tm-30) REVERT: I 525 LEU cc_start: 0.9504 (tt) cc_final: 0.9283 (tp) REVERT: I 911 HIS cc_start: 0.7374 (m-70) cc_final: 0.6950 (p-80) REVERT: I 1713 ASP cc_start: 0.8986 (m-30) cc_final: 0.8587 (t0) REVERT: I 1944 GLU cc_start: 0.8470 (tm-30) cc_final: 0.8046 (tm-30) REVERT: I 1950 GLU cc_start: 0.9365 (tt0) cc_final: 0.8823 (tp30) REVERT: I 2120 MET cc_start: 0.8973 (mtm) cc_final: 0.8763 (mtm) REVERT: I 2153 MET cc_start: 0.8854 (mmm) cc_final: 0.8238 (mmm) REVERT: I 2198 MET cc_start: 0.9390 (mpp) cc_final: 0.9100 (mpp) REVERT: I 2208 MET cc_start: 0.9512 (ttm) cc_final: 0.9182 (ttt) REVERT: I 2211 MET cc_start: 0.9196 (tmm) cc_final: 0.8952 (tmm) REVERT: I 2423 MET cc_start: 0.7605 (ppp) cc_final: 0.6653 (ppp) REVERT: I 3673 MET cc_start: 0.9247 (tmm) cc_final: 0.8715 (tmm) REVERT: I 3803 SER cc_start: 0.9556 (m) cc_final: 0.9100 (t) REVERT: I 3843 ASP cc_start: 0.8571 (m-30) cc_final: 0.8352 (m-30) REVERT: I 3850 GLN cc_start: 0.9295 (pt0) cc_final: 0.9089 (tm-30) REVERT: I 3897 ASN cc_start: 0.9239 (t0) cc_final: 0.8893 (t0) REVERT: I 3917 ILE cc_start: 0.8819 (mt) cc_final: 0.8545 (mm) REVERT: I 3999 MET cc_start: 0.9195 (mmm) cc_final: 0.8677 (mpp) REVERT: I 4022 ASP cc_start: 0.8765 (m-30) cc_final: 0.8357 (m-30) REVERT: I 4023 MET cc_start: 0.9209 (tmm) cc_final: 0.8826 (tmm) REVERT: I 4044 MET cc_start: 0.9115 (mtp) cc_final: 0.8846 (mtm) REVERT: I 4057 MET cc_start: 0.8881 (mtp) cc_final: 0.8574 (mtt) REVERT: I 4064 MET cc_start: 0.9273 (mtm) cc_final: 0.8997 (mtm) REVERT: I 4066 LEU cc_start: 0.9029 (tt) cc_final: 0.8610 (mm) REVERT: I 4196 GLU cc_start: 0.8567 (pp20) cc_final: 0.8252 (tm-30) REVERT: I 4215 ARG cc_start: 0.8951 (ttm110) cc_final: 0.8748 (ttm110) REVERT: I 4238 CYS cc_start: 0.9328 (m) cc_final: 0.8630 (t) REVERT: I 4680 LYS cc_start: 0.9451 (mtmm) cc_final: 0.9228 (mttt) REVERT: I 4702 ASP cc_start: 0.8870 (m-30) cc_final: 0.8644 (m-30) REVERT: I 4743 MET cc_start: 0.8197 (mmt) cc_final: 0.7510 (mmt) REVERT: I 4796 MET cc_start: 0.9100 (tpt) cc_final: 0.8738 (tpt) REVERT: I 4815 ASP cc_start: 0.8713 (m-30) cc_final: 0.7929 (p0) REVERT: I 4952 GLU cc_start: 0.8632 (pp20) cc_final: 0.8108 (pp20) REVERT: I 4954 MET cc_start: 0.9172 (mmm) cc_final: 0.8847 (mmm) REVERT: I 4977 THR cc_start: 0.9439 (m) cc_final: 0.9127 (p) REVERT: I 4981 GLU cc_start: 0.8530 (mt-10) cc_final: 0.8013 (mp0) REVERT: I 4989 MET cc_start: 0.8559 (tpt) cc_final: 0.7612 (tpt) REVERT: I 5013 MET cc_start: 0.9484 (tpp) cc_final: 0.9082 (tpp) REVERT: I 5036 LEU cc_start: 0.8593 (tp) cc_final: 0.8314 (tp) REVERT: G 116 MET cc_start: 0.9024 (mtm) cc_final: 0.8624 (mtt) REVERT: G 196 MET cc_start: 0.8898 (mmp) cc_final: 0.8568 (mmm) REVERT: G 346 CYS cc_start: 0.9381 (m) cc_final: 0.9088 (m) REVERT: G 403 MET cc_start: 0.9217 (mmp) cc_final: 0.8997 (mmm) REVERT: G 524 GLU cc_start: 0.9124 (tp30) cc_final: 0.8728 (tm-30) REVERT: G 525 LEU cc_start: 0.9604 (tp) cc_final: 0.9381 (tt) REVERT: G 664 PHE cc_start: 0.8143 (m-10) cc_final: 0.7912 (m-10) REVERT: G 961 MET cc_start: 0.6044 (mmp) cc_final: 0.5107 (mmm) REVERT: G 1713 ASP cc_start: 0.8673 (p0) cc_final: 0.8455 (p0) REVERT: G 1944 GLU cc_start: 0.8481 (tm-30) cc_final: 0.8047 (tm-30) REVERT: G 1950 GLU cc_start: 0.9365 (tt0) cc_final: 0.8829 (tp30) REVERT: G 2153 MET cc_start: 0.8863 (mmm) cc_final: 0.8257 (mmm) REVERT: G 2208 MET cc_start: 0.9509 (ttm) cc_final: 0.9185 (ttt) REVERT: G 2211 MET cc_start: 0.9187 (tmm) cc_final: 0.8945 (tmm) REVERT: G 2423 MET cc_start: 0.7581 (ppp) cc_final: 0.6647 (ppp) REVERT: G 3673 MET cc_start: 0.9232 (tmm) cc_final: 0.8751 (tmm) REVERT: G 3782 MET cc_start: 0.8821 (mmm) cc_final: 0.8249 (tpt) REVERT: G 3803 SER cc_start: 0.9561 (m) cc_final: 0.9096 (t) REVERT: G 3843 ASP cc_start: 0.8591 (m-30) cc_final: 0.8357 (m-30) REVERT: G 3850 GLN cc_start: 0.9295 (pt0) cc_final: 0.9067 (tm-30) REVERT: G 3897 ASN cc_start: 0.9279 (t0) cc_final: 0.8922 (t0) REVERT: G 4023 MET cc_start: 0.9073 (tmm) cc_final: 0.8786 (tmm) REVERT: G 4026 MET cc_start: 0.9467 (tmm) cc_final: 0.9262 (tmm) REVERT: G 4057 MET cc_start: 0.8749 (mtp) cc_final: 0.8544 (mtm) REVERT: G 4138 ASP cc_start: 0.9001 (p0) cc_final: 0.8397 (p0) REVERT: G 4245 MET cc_start: 0.8681 (tmm) cc_final: 0.8376 (tmm) REVERT: G 4702 ASP cc_start: 0.8882 (m-30) cc_final: 0.8661 (m-30) REVERT: G 4743 MET cc_start: 0.8200 (mmt) cc_final: 0.7538 (mmt) REVERT: G 4796 MET cc_start: 0.9076 (tpt) cc_final: 0.8720 (tpt) REVERT: G 4815 ASP cc_start: 0.8740 (m-30) cc_final: 0.7922 (p0) REVERT: G 4925 ILE cc_start: 0.9452 (mt) cc_final: 0.9156 (mp) REVERT: G 4952 GLU cc_start: 0.8603 (pp20) cc_final: 0.8076 (pp20) REVERT: G 4976 GLU cc_start: 0.8637 (mm-30) cc_final: 0.8229 (tp30) REVERT: G 5013 MET cc_start: 0.9448 (tpp) cc_final: 0.9034 (tpp) REVERT: G 5036 LEU cc_start: 0.8628 (tp) cc_final: 0.8283 (tp) outliers start: 9 outliers final: 2 residues processed: 1181 average time/residue: 0.9328 time to fit residues: 2005.2051 Evaluate side-chains 910 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 908 time to evaluate : 9.348 ------------------------------------------------------------------------------- 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: 30.0000 chunk 35 optimal weight: 20.0000 chunk 36 optimal weight: 9.9990 chunk 33 optimal weight: 10.0000 chunk 21 optimal weight: 8.9990 chunk 15 optimal weight: 4.9990 chunk 28 optimal weight: 0.0370 chunk 11 optimal weight: 9.9990 chunk 32 optimal weight: 10.0000 chunk 23 optimal weight: 9.9990 overall best weight: 6.8066 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 71 GLN ** B 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 181 HIS ** B 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 904 HIS B1084 GLN ** B1775 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2007 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B2349 ASN ** B3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3809 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4805 ASN B4973 HIS E 71 GLN ** E 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 413 GLN ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1084 GLN ** E2007 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E2349 ASN E2858 GLN E2902 HIS ** E3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3809 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E4805 ASN I 71 GLN ** I 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 413 GLN ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 904 HIS I1084 GLN ** I2007 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I2349 ASN I2902 HIS ** I3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I3781 GLN ** I3809 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I4020 GLN ** I4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4700 GLN I4805 ASN I4973 HIS G 71 GLN G 181 HIS G 413 GLN ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 489 ASN G 904 HIS ** G2007 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G2349 ASN G2902 HIS ** G3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3809 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4037 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G4700 GLN G4805 ASN G4973 HIS Total number of N/Q/H flips: 35 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7946 moved from start: 0.4987 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.097 123720 Z= 0.386 Angle : 0.788 19.815 168736 Z= 0.400 Chirality : 0.043 0.242 19720 Planarity : 0.005 0.085 22200 Dihedral : 6.391 74.242 18292 Min Nonbonded Distance : 1.888 Molprobity Statistics. All-atom Clashscore : 17.63 Ramachandran Plot: Outliers : 0.04 % Allowed : 12.55 % Favored : 87.41 % Rotamer: Outliers : 0.07 % Allowed : 1.88 % Favored : 98.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 2.44 % Twisted General : 0.13 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.08 (0.07), residues: 13356 helix: -0.07 (0.07), residues: 5896 sheet: -1.53 (0.17), residues: 1012 loop : -2.70 (0.07), residues: 6448 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.002 TRP E4716 HIS 0.011 0.002 HIS E4978 PHE 0.038 0.003 PHE B1223 TYR 0.026 0.002 TYR G 959 ARG 0.013 0.001 ARG B1101 *********************** 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 1085 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 1078 time to evaluate : 9.365 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 3 GLU cc_start: 0.9079 (mt-10) cc_final: 0.8738 (mp0) REVERT: F 29 MET cc_start: 0.8033 (tpp) cc_final: 0.7579 (tpt) REVERT: F 100 ASP cc_start: 0.9004 (t0) cc_final: 0.8257 (p0) REVERT: A 3 GLU cc_start: 0.9083 (mt-10) cc_final: 0.8729 (mp0) REVERT: A 29 MET cc_start: 0.7974 (tpp) cc_final: 0.7712 (tpt) REVERT: H 3 GLU cc_start: 0.9141 (mt-10) cc_final: 0.8780 (mp0) REVERT: H 29 MET cc_start: 0.8003 (tpp) cc_final: 0.7600 (tpt) REVERT: H 32 ASN cc_start: 0.7925 (m-40) cc_final: 0.7547 (p0) REVERT: H 100 ASP cc_start: 0.8977 (t0) cc_final: 0.8386 (p0) REVERT: J 3 GLU cc_start: 0.9140 (mt-10) cc_final: 0.8774 (mp0) REVERT: J 29 MET cc_start: 0.8009 (tpp) cc_final: 0.7600 (tpt) REVERT: J 100 ASP cc_start: 0.9036 (t0) cc_final: 0.8423 (p0) REVERT: B 116 MET cc_start: 0.9062 (mtm) cc_final: 0.8637 (mtt) REVERT: B 196 MET cc_start: 0.9076 (mmp) cc_final: 0.8676 (mmm) REVERT: B 346 CYS cc_start: 0.9349 (m) cc_final: 0.9115 (m) REVERT: B 397 GLU cc_start: 0.8503 (mp0) cc_final: 0.8273 (mp0) REVERT: B 403 MET cc_start: 0.9230 (mmp) cc_final: 0.8962 (mmm) REVERT: B 664 PHE cc_start: 0.8221 (m-10) cc_final: 0.7893 (m-10) REVERT: B 961 MET cc_start: 0.6195 (mmp) cc_final: 0.5180 (mmm) REVERT: B 1152 MET cc_start: 0.9273 (mmp) cc_final: 0.8830 (mmp) REVERT: B 1713 ASP cc_start: 0.9073 (m-30) cc_final: 0.8783 (t0) REVERT: B 1944 GLU cc_start: 0.8604 (tm-30) cc_final: 0.8257 (tm-30) REVERT: B 1950 GLU cc_start: 0.9437 (tt0) cc_final: 0.8783 (tp30) REVERT: B 2120 MET cc_start: 0.9067 (pmm) cc_final: 0.8765 (pmm) REVERT: B 2153 MET cc_start: 0.8877 (mmm) cc_final: 0.8258 (mmm) REVERT: B 2198 MET cc_start: 0.9362 (mpp) cc_final: 0.9090 (mpp) REVERT: B 2208 MET cc_start: 0.9494 (ttt) cc_final: 0.9215 (ttt) REVERT: B 2211 MET cc_start: 0.9242 (tmm) cc_final: 0.8965 (tmm) REVERT: B 2423 MET cc_start: 0.7603 (ppp) cc_final: 0.7204 (ppp) REVERT: B 3673 MET cc_start: 0.9261 (tmm) cc_final: 0.8802 (tmm) REVERT: B 3790 THR cc_start: 0.9470 (p) cc_final: 0.9216 (t) REVERT: B 3803 SER cc_start: 0.9613 (m) cc_final: 0.9158 (t) REVERT: B 3817 LEU cc_start: 0.9731 (tp) cc_final: 0.9479 (tt) REVERT: B 4022 ASP cc_start: 0.8738 (m-30) cc_final: 0.8326 (m-30) REVERT: B 4023 MET cc_start: 0.9116 (tmm) cc_final: 0.8907 (tmm) REVERT: B 4034 ASN cc_start: 0.8710 (t0) cc_final: 0.8422 (t0) REVERT: B 4057 MET cc_start: 0.8566 (mtm) cc_final: 0.8087 (mtt) REVERT: B 4066 LEU cc_start: 0.8971 (tt) cc_final: 0.8752 (mm) REVERT: B 4238 CYS cc_start: 0.9311 (m) cc_final: 0.8727 (t) REVERT: B 4245 MET cc_start: 0.9283 (tpp) cc_final: 0.8732 (tmm) REVERT: B 4581 LYS cc_start: 0.9409 (tttt) cc_final: 0.9172 (ttpp) REVERT: B 4630 TYR cc_start: 0.7543 (t80) cc_final: 0.7303 (t80) REVERT: B 4796 MET cc_start: 0.9122 (tpt) cc_final: 0.8706 (tpt) REVERT: B 4815 ASP cc_start: 0.8305 (p0) cc_final: 0.8076 (p0) REVERT: B 4981 GLU cc_start: 0.8265 (mm-30) cc_final: 0.8029 (mt-10) REVERT: B 4989 MET cc_start: 0.8672 (tpt) cc_final: 0.7749 (tpt) REVERT: B 4993 MET cc_start: 0.9253 (tmm) cc_final: 0.9051 (tmm) REVERT: E 116 MET cc_start: 0.9072 (mtm) cc_final: 0.8660 (mtt) REVERT: E 196 MET cc_start: 0.8946 (mmp) cc_final: 0.8645 (mmm) REVERT: E 346 CYS cc_start: 0.9416 (m) cc_final: 0.9201 (m) REVERT: E 397 GLU cc_start: 0.8510 (mp0) cc_final: 0.8282 (mp0) REVERT: E 403 MET cc_start: 0.9216 (mmp) cc_final: 0.8963 (mmm) REVERT: E 453 GLU cc_start: 0.8804 (tt0) cc_final: 0.8501 (mt-10) REVERT: E 664 PHE cc_start: 0.8246 (m-10) cc_final: 0.7910 (m-10) REVERT: E 1100 MET cc_start: 0.7159 (mmp) cc_final: 0.6705 (mmp) REVERT: E 1152 MET cc_start: 0.8355 (mmp) cc_final: 0.7792 (mmp) REVERT: E 1713 ASP cc_start: 0.9274 (t0) cc_final: 0.9009 (t0) REVERT: E 1944 GLU cc_start: 0.8652 (tm-30) cc_final: 0.8287 (tm-30) REVERT: E 1950 GLU cc_start: 0.9426 (tt0) cc_final: 0.8775 (tp30) REVERT: E 2153 MET cc_start: 0.8882 (mmm) cc_final: 0.8305 (mmm) REVERT: E 2198 MET cc_start: 0.9357 (mpp) cc_final: 0.9085 (mpp) REVERT: E 2208 MET cc_start: 0.9425 (ttm) cc_final: 0.8984 (ttm) REVERT: E 2211 MET cc_start: 0.9208 (tmm) cc_final: 0.8934 (tmm) REVERT: E 2251 PHE cc_start: 0.9041 (t80) cc_final: 0.8823 (t80) REVERT: E 2423 MET cc_start: 0.7585 (ppp) cc_final: 0.7196 (ppp) REVERT: E 3673 MET cc_start: 0.9197 (tmm) cc_final: 0.8757 (tmm) REVERT: E 3758 MET cc_start: 0.9449 (tpt) cc_final: 0.9232 (tpp) REVERT: E 3803 SER cc_start: 0.9598 (m) cc_final: 0.9180 (t) REVERT: E 3816 MET cc_start: 0.8645 (mtm) cc_final: 0.8347 (mtm) REVERT: E 3836 MET cc_start: 0.9335 (ttm) cc_final: 0.9113 (ttm) REVERT: E 3843 ASP cc_start: 0.8657 (m-30) cc_final: 0.8444 (m-30) REVERT: E 3850 GLN cc_start: 0.9300 (pt0) cc_final: 0.9095 (tm-30) REVERT: E 3897 ASN cc_start: 0.9250 (t0) cc_final: 0.9011 (t0) REVERT: E 3914 ASN cc_start: 0.9056 (t0) cc_final: 0.8789 (m-40) REVERT: E 4023 MET cc_start: 0.9248 (tmm) cc_final: 0.8765 (tmm) REVERT: E 4044 MET cc_start: 0.9164 (mtp) cc_final: 0.8953 (mtp) REVERT: E 4064 MET cc_start: 0.9455 (mmm) cc_final: 0.8899 (mmm) REVERT: E 4630 TYR cc_start: 0.7681 (t80) cc_final: 0.7334 (t80) REVERT: E 4702 ASP cc_start: 0.8944 (m-30) cc_final: 0.8598 (m-30) REVERT: E 4743 MET cc_start: 0.7935 (mmt) cc_final: 0.7453 (mmt) REVERT: E 4796 MET cc_start: 0.9116 (tpt) cc_final: 0.8542 (tpt) REVERT: E 4952 GLU cc_start: 0.8432 (pp20) cc_final: 0.8049 (pp20) REVERT: E 4954 MET cc_start: 0.9152 (mmm) cc_final: 0.8628 (mmm) REVERT: E 4993 MET cc_start: 0.9098 (tmm) cc_final: 0.8831 (tmm) REVERT: E 5013 MET cc_start: 0.9467 (tpp) cc_final: 0.9249 (tpp) REVERT: I 116 MET cc_start: 0.9048 (mtm) cc_final: 0.8628 (mtt) REVERT: I 196 MET cc_start: 0.8946 (mmp) cc_final: 0.8573 (mmm) REVERT: I 397 GLU cc_start: 0.8516 (mp0) cc_final: 0.8287 (mp0) REVERT: I 961 MET cc_start: 0.6136 (mmp) cc_final: 0.5194 (mmm) REVERT: I 1100 MET cc_start: 0.7185 (mmp) cc_final: 0.6721 (mmp) REVERT: I 1152 MET cc_start: 0.8397 (mmp) cc_final: 0.7775 (mmp) REVERT: I 1713 ASP cc_start: 0.9168 (m-30) cc_final: 0.8746 (t0) REVERT: I 1944 GLU cc_start: 0.8632 (tm-30) cc_final: 0.8268 (tm-30) REVERT: I 1950 GLU cc_start: 0.9418 (tt0) cc_final: 0.8815 (tp30) REVERT: I 2153 MET cc_start: 0.8896 (mmm) cc_final: 0.8316 (mmm) REVERT: I 2198 MET cc_start: 0.9341 (mpp) cc_final: 0.9061 (mpp) REVERT: I 2208 MET cc_start: 0.9484 (ttm) cc_final: 0.9109 (ttt) REVERT: I 2211 MET cc_start: 0.9221 (tmm) cc_final: 0.8968 (tmm) REVERT: I 2423 MET cc_start: 0.7625 (ppp) cc_final: 0.7149 (ppp) REVERT: I 2874 MET cc_start: -0.1830 (mtp) cc_final: -0.2040 (mmm) REVERT: I 3673 MET cc_start: 0.9350 (tmm) cc_final: 0.8852 (tmm) REVERT: I 3758 MET cc_start: 0.9449 (tpt) cc_final: 0.9181 (tpp) REVERT: I 3778 MET cc_start: 0.9291 (ppp) cc_final: 0.9046 (ppp) REVERT: I 3803 SER cc_start: 0.9601 (m) cc_final: 0.9172 (t) REVERT: I 4000 MET cc_start: 0.8742 (ttp) cc_final: 0.7978 (tmm) REVERT: I 4023 MET cc_start: 0.9209 (tmm) cc_final: 0.8892 (tmm) REVERT: I 4057 MET cc_start: 0.8828 (mtp) cc_final: 0.8543 (mtp) REVERT: I 4064 MET cc_start: 0.9262 (mtm) cc_final: 0.8995 (mtt) REVERT: I 4066 LEU cc_start: 0.8890 (tt) cc_final: 0.8601 (mm) REVERT: I 4196 GLU cc_start: 0.8603 (pp20) cc_final: 0.8400 (pm20) REVERT: I 4238 CYS cc_start: 0.9323 (m) cc_final: 0.8680 (t) REVERT: I 4630 TYR cc_start: 0.7616 (t80) cc_final: 0.7290 (t80) REVERT: I 4702 ASP cc_start: 0.8932 (m-30) cc_final: 0.8732 (m-30) REVERT: I 4796 MET cc_start: 0.9110 (tpt) cc_final: 0.8661 (tpt) REVERT: I 4952 GLU cc_start: 0.8630 (pp20) cc_final: 0.7968 (pp20) REVERT: I 4954 MET cc_start: 0.9203 (mmm) cc_final: 0.8846 (mmm) REVERT: I 4977 THR cc_start: 0.9489 (m) cc_final: 0.9170 (p) REVERT: I 4989 MET cc_start: 0.8608 (tpt) cc_final: 0.7620 (tpt) REVERT: I 4993 MET cc_start: 0.9231 (tmm) cc_final: 0.9024 (tmm) REVERT: G 101 LEU cc_start: 0.8596 (mt) cc_final: 0.8364 (mt) REVERT: G 116 MET cc_start: 0.9101 (mtm) cc_final: 0.8708 (mtt) REVERT: G 150 MET cc_start: 0.8960 (mtm) cc_final: 0.8640 (mtp) REVERT: G 196 MET cc_start: 0.9027 (mmp) cc_final: 0.8750 (mmm) REVERT: G 346 CYS cc_start: 0.9377 (m) cc_final: 0.9074 (m) REVERT: G 403 MET cc_start: 0.9256 (mmp) cc_final: 0.8977 (mmm) REVERT: G 664 PHE cc_start: 0.8206 (m-10) cc_final: 0.7847 (m-10) REVERT: G 961 MET cc_start: 0.5757 (mmp) cc_final: 0.5453 (mmm) REVERT: G 1100 MET cc_start: 0.7191 (mmp) cc_final: 0.6739 (mmp) REVERT: G 1152 MET cc_start: 0.8331 (mmp) cc_final: 0.7479 (mmp) REVERT: G 1712 TYR cc_start: 0.7268 (m-10) cc_final: 0.7040 (m-10) REVERT: G 1944 GLU cc_start: 0.8641 (tm-30) cc_final: 0.8268 (tm-30) REVERT: G 1950 GLU cc_start: 0.9420 (tt0) cc_final: 0.8816 (tp30) REVERT: G 2153 MET cc_start: 0.8890 (mmm) cc_final: 0.8311 (mmm) REVERT: G 2208 MET cc_start: 0.9475 (ttm) cc_final: 0.9111 (ttt) REVERT: G 2211 MET cc_start: 0.9216 (tmm) cc_final: 0.8958 (tmm) REVERT: G 2251 PHE cc_start: 0.9019 (t80) cc_final: 0.8753 (t80) REVERT: G 2423 MET cc_start: 0.7599 (ppp) cc_final: 0.7179 (ppp) REVERT: G 3673 MET cc_start: 0.9327 (tmm) cc_final: 0.8835 (tmm) REVERT: G 3758 MET cc_start: 0.9449 (tpt) cc_final: 0.9179 (tpp) REVERT: G 3782 MET cc_start: 0.8800 (mmm) cc_final: 0.8563 (tpt) REVERT: G 3803 SER cc_start: 0.9613 (m) cc_final: 0.9185 (t) REVERT: G 3816 MET cc_start: 0.8708 (mtm) cc_final: 0.8435 (mtm) REVERT: G 3897 ASN cc_start: 0.9224 (t0) cc_final: 0.8965 (t0) REVERT: G 3914 ASN cc_start: 0.9060 (t0) cc_final: 0.8749 (m-40) REVERT: G 4023 MET cc_start: 0.9148 (tmm) cc_final: 0.8779 (tmm) REVERT: G 4057 MET cc_start: 0.8795 (mtp) cc_final: 0.8574 (mtt) REVERT: G 4630 TYR cc_start: 0.7663 (t80) cc_final: 0.7320 (t80) REVERT: G 4796 MET cc_start: 0.9073 (tpt) cc_final: 0.8636 (tpt) REVERT: G 4815 ASP cc_start: 0.8771 (m-30) cc_final: 0.7985 (p0) REVERT: G 4925 ILE cc_start: 0.9445 (mt) cc_final: 0.9140 (mp) REVERT: G 4952 GLU cc_start: 0.8472 (pp20) cc_final: 0.8101 (pp20) REVERT: G 4976 GLU cc_start: 0.8650 (mm-30) cc_final: 0.8253 (tp30) outliers start: 7 outliers final: 5 residues processed: 1084 average time/residue: 0.9232 time to fit residues: 1830.8331 Evaluate side-chains 855 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 850 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: 9.9990 chunk 23 optimal weight: 9.9990 chunk 18 optimal weight: 0.4980 chunk 26 optimal weight: 7.9990 chunk 39 optimal weight: 0.6980 chunk 36 optimal weight: 7.9990 chunk 31 optimal weight: 10.0000 chunk 3 optimal weight: 5.9990 chunk 24 optimal weight: 5.9990 chunk 19 optimal weight: 10.0000 chunk 25 optimal weight: 2.9990 overall best weight: 3.2386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 53 GLN A 53 GLN ** B 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 489 ASN ** B2007 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B2253 HIS B3897 ASN ** B4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 181 HIS ** E 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2007 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E4973 HIS ** I 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2007 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I3897 ASN I4020 GLN ** I4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I4973 HIS ** G 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2007 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G2858 GLN ** G4037 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7895 moved from start: 0.5016 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.071 123720 Z= 0.216 Angle : 0.664 13.450 168736 Z= 0.333 Chirality : 0.041 0.291 19720 Planarity : 0.004 0.084 22200 Dihedral : 6.052 73.544 18292 Min Nonbonded Distance : 1.970 Molprobity Statistics. All-atom Clashscore : 13.53 Ramachandran Plot: Outliers : 0.10 % Allowed : 10.95 % Favored : 88.96 % Rotamer: Outliers : 0.04 % Allowed : 0.54 % Favored : 99.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 2.44 % Twisted General : 0.09 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.67 (0.07), residues: 13356 helix: 0.36 (0.07), residues: 5872 sheet: -1.45 (0.16), residues: 1040 loop : -2.55 (0.08), residues: 6444 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP B4716 HIS 0.010 0.001 HIS E4978 PHE 0.023 0.002 PHE E3996 TYR 0.029 0.001 TYR E1712 ARG 0.006 0.000 ARG B4563 *********************** 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 1124 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 1120 time to evaluate : 9.309 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: F 3 GLU cc_start: 0.9081 (mt-10) cc_final: 0.8726 (mp0) REVERT: F 29 MET cc_start: 0.7979 (tpp) cc_final: 0.7732 (tpt) REVERT: A 3 GLU cc_start: 0.9144 (mt-10) cc_final: 0.8756 (mp0) REVERT: A 29 MET cc_start: 0.7894 (tpp) cc_final: 0.7456 (tpt) REVERT: H 3 GLU cc_start: 0.9150 (mt-10) cc_final: 0.8780 (mp0) REVERT: H 29 MET cc_start: 0.7965 (tpp) cc_final: 0.7536 (tpt) REVERT: H 32 ASN cc_start: 0.7874 (m-40) cc_final: 0.7375 (p0) REVERT: H 100 ASP cc_start: 0.8976 (t0) cc_final: 0.8354 (p0) REVERT: J 3 GLU cc_start: 0.9152 (mt-10) cc_final: 0.8777 (mp0) REVERT: J 29 MET cc_start: 0.7999 (tpp) cc_final: 0.7770 (tpt) REVERT: B 116 MET cc_start: 0.9016 (mtm) cc_final: 0.8574 (mtp) REVERT: B 196 MET cc_start: 0.9237 (mmp) cc_final: 0.8915 (mmm) REVERT: B 403 MET cc_start: 0.9210 (mmp) cc_final: 0.8982 (mmm) REVERT: B 524 GLU cc_start: 0.9120 (tp30) cc_final: 0.8609 (tm-30) REVERT: B 525 LEU cc_start: 0.9500 (tt) cc_final: 0.9287 (tp) REVERT: B 664 PHE cc_start: 0.8158 (m-10) cc_final: 0.7872 (m-10) REVERT: B 961 MET cc_start: 0.6145 (mmp) cc_final: 0.5747 (mmm) REVERT: B 1152 MET cc_start: 0.9142 (mmp) cc_final: 0.8504 (mmp) REVERT: B 1608 MET cc_start: 0.7729 (ttp) cc_final: 0.7334 (tmm) REVERT: B 1713 ASP cc_start: 0.9126 (m-30) cc_final: 0.8661 (t0) REVERT: B 1944 GLU cc_start: 0.8495 (tm-30) cc_final: 0.8072 (tm-30) REVERT: B 1950 GLU cc_start: 0.9402 (tt0) cc_final: 0.8760 (tp30) REVERT: B 2120 MET cc_start: 0.9012 (pmm) cc_final: 0.8723 (pmm) REVERT: B 2153 MET cc_start: 0.8856 (mmm) cc_final: 0.8232 (mmm) REVERT: B 2198 MET cc_start: 0.9330 (mpp) cc_final: 0.9056 (mpp) REVERT: B 2208 MET cc_start: 0.9485 (ttt) cc_final: 0.9196 (ttt) REVERT: B 2211 MET cc_start: 0.9242 (tmm) cc_final: 0.8921 (tmm) REVERT: B 2251 PHE cc_start: 0.9181 (t80) cc_final: 0.8748 (t80) REVERT: B 2423 MET cc_start: 0.7570 (ppp) cc_final: 0.6649 (ppp) REVERT: B 3673 MET cc_start: 0.9151 (tmm) cc_final: 0.8675 (tmm) REVERT: B 3790 THR cc_start: 0.9431 (p) cc_final: 0.9162 (t) REVERT: B 3803 SER cc_start: 0.9586 (m) cc_final: 0.9103 (t) REVERT: B 3843 ASP cc_start: 0.8591 (m-30) cc_final: 0.8345 (m-30) REVERT: B 3875 MET cc_start: 0.8316 (mmp) cc_final: 0.7795 (mmm) REVERT: B 3882 GLN cc_start: 0.9083 (tt0) cc_final: 0.8496 (tm-30) REVERT: B 3999 MET cc_start: 0.9232 (mmt) cc_final: 0.8780 (mmm) REVERT: B 4001 MET cc_start: 0.9247 (ptp) cc_final: 0.8895 (mmt) REVERT: B 4023 MET cc_start: 0.9064 (tmm) cc_final: 0.8789 (tmm) REVERT: B 4066 LEU cc_start: 0.8920 (tt) cc_final: 0.8667 (mm) REVERT: B 4177 TYR cc_start: 0.9249 (m-80) cc_final: 0.8742 (m-80) REVERT: B 4238 CYS cc_start: 0.9338 (m) cc_final: 0.8664 (t) REVERT: B 4630 TYR cc_start: 0.7569 (t80) cc_final: 0.7353 (t80) REVERT: B 4645 CYS cc_start: 0.9241 (m) cc_final: 0.8954 (t) REVERT: B 4796 MET cc_start: 0.9134 (tpt) cc_final: 0.8694 (tpt) REVERT: B 4989 MET cc_start: 0.8597 (tpt) cc_final: 0.7819 (tpt) REVERT: E 116 MET cc_start: 0.8945 (mtm) cc_final: 0.8513 (mtp) REVERT: E 196 MET cc_start: 0.8959 (mmp) cc_final: 0.8698 (mmm) REVERT: E 346 CYS cc_start: 0.9417 (m) cc_final: 0.9213 (m) REVERT: E 397 GLU cc_start: 0.8529 (mp0) cc_final: 0.8250 (mp0) REVERT: E 403 MET cc_start: 0.9195 (mmp) cc_final: 0.8979 (mmm) REVERT: E 453 GLU cc_start: 0.8783 (tt0) cc_final: 0.8504 (mt-10) REVERT: E 664 PHE cc_start: 0.8256 (m-10) cc_final: 0.7931 (m-10) REVERT: E 1100 MET cc_start: 0.7255 (mmp) cc_final: 0.6805 (mmp) REVERT: E 1152 MET cc_start: 0.8462 (mmp) cc_final: 0.7884 (mmp) REVERT: E 1608 MET cc_start: 0.7753 (ttp) cc_final: 0.7306 (tmm) REVERT: E 1713 ASP cc_start: 0.9127 (t0) cc_final: 0.8797 (t0) REVERT: E 1944 GLU cc_start: 0.8498 (tm-30) cc_final: 0.8078 (tm-30) REVERT: E 1950 GLU cc_start: 0.9357 (tt0) cc_final: 0.8726 (tp30) REVERT: E 2153 MET cc_start: 0.8852 (mmm) cc_final: 0.8265 (mmm) REVERT: E 2198 MET cc_start: 0.9352 (mpp) cc_final: 0.9089 (mpp) REVERT: E 2208 MET cc_start: 0.9444 (ttm) cc_final: 0.9100 (ttp) REVERT: E 2211 MET cc_start: 0.9231 (tmm) cc_final: 0.8965 (tmm) REVERT: E 2251 PHE cc_start: 0.8965 (t80) cc_final: 0.8762 (t80) REVERT: E 2423 MET cc_start: 0.7553 (ppp) cc_final: 0.6627 (ppp) REVERT: E 3673 MET cc_start: 0.9104 (tmm) cc_final: 0.8631 (tmm) REVERT: E 3758 MET cc_start: 0.9445 (tpt) cc_final: 0.9189 (tpp) REVERT: E 3803 SER cc_start: 0.9573 (m) cc_final: 0.9090 (t) REVERT: E 3816 MET cc_start: 0.8697 (mtm) cc_final: 0.8456 (mtm) REVERT: E 3836 MET cc_start: 0.9356 (ttm) cc_final: 0.9154 (ttm) REVERT: E 3897 ASN cc_start: 0.9257 (t0) cc_final: 0.8942 (t0) REVERT: E 3914 ASN cc_start: 0.8987 (t0) cc_final: 0.8779 (m-40) REVERT: E 3999 MET cc_start: 0.9152 (mmm) cc_final: 0.8632 (mpp) REVERT: E 4022 ASP cc_start: 0.8820 (m-30) cc_final: 0.8375 (m-30) REVERT: E 4023 MET cc_start: 0.9153 (tmm) cc_final: 0.8625 (tmm) REVERT: E 4064 MET cc_start: 0.9481 (mmm) cc_final: 0.9108 (mmm) REVERT: E 4196 GLU cc_start: 0.8726 (pm20) cc_final: 0.8489 (pm20) REVERT: E 4245 MET cc_start: 0.8639 (tmm) cc_final: 0.8326 (tmm) REVERT: E 4630 TYR cc_start: 0.7664 (t80) cc_final: 0.7272 (t80) REVERT: E 4702 ASP cc_start: 0.8852 (m-30) cc_final: 0.8546 (m-30) REVERT: E 4796 MET cc_start: 0.9120 (tpt) cc_final: 0.8732 (tpt) REVERT: E 4879 MET cc_start: 0.9311 (mmm) cc_final: 0.9070 (mmm) REVERT: E 4952 GLU cc_start: 0.8402 (pp20) cc_final: 0.7850 (pp20) REVERT: E 4993 MET cc_start: 0.9039 (tmm) cc_final: 0.8831 (tmm) REVERT: E 5013 MET cc_start: 0.9498 (tpp) cc_final: 0.9057 (tpp) REVERT: I 116 MET cc_start: 0.8900 (mtm) cc_final: 0.8458 (mtp) REVERT: I 196 MET cc_start: 0.8912 (mmp) cc_final: 0.8609 (mmm) REVERT: I 664 PHE cc_start: 0.8092 (m-10) cc_final: 0.7724 (m-10) REVERT: I 961 MET cc_start: 0.5850 (mmp) cc_final: 0.5491 (mmm) REVERT: I 1100 MET cc_start: 0.7140 (mmp) cc_final: 0.6688 (mmp) REVERT: I 1152 MET cc_start: 0.8461 (mmp) cc_final: 0.7913 (mmp) REVERT: I 1608 MET cc_start: 0.7736 (ttp) cc_final: 0.7356 (tmm) REVERT: I 1713 ASP cc_start: 0.9105 (m-30) cc_final: 0.8451 (t0) REVERT: I 1944 GLU cc_start: 0.8479 (tm-30) cc_final: 0.8061 (tm-30) REVERT: I 1950 GLU cc_start: 0.9386 (tt0) cc_final: 0.8823 (tp30) REVERT: I 2153 MET cc_start: 0.8865 (mmm) cc_final: 0.8260 (mmm) REVERT: I 2198 MET cc_start: 0.9360 (mpp) cc_final: 0.9093 (mpp) REVERT: I 2208 MET cc_start: 0.9471 (ttm) cc_final: 0.9074 (ttt) REVERT: I 2211 MET cc_start: 0.9211 (tmm) cc_final: 0.8939 (tmm) REVERT: I 2251 PHE cc_start: 0.8926 (t80) cc_final: 0.8659 (t80) REVERT: I 2423 MET cc_start: 0.7564 (ppp) cc_final: 0.6624 (ppp) REVERT: I 3673 MET cc_start: 0.9338 (tmm) cc_final: 0.8826 (tmm) REVERT: I 3758 MET cc_start: 0.9464 (tpt) cc_final: 0.9197 (tpp) REVERT: I 3803 SER cc_start: 0.9576 (m) cc_final: 0.9095 (t) REVERT: I 3843 ASP cc_start: 0.8591 (m-30) cc_final: 0.8334 (m-30) REVERT: I 3996 PHE cc_start: 0.8475 (m-10) cc_final: 0.8178 (m-80) REVERT: I 4001 MET cc_start: 0.8419 (mmt) cc_final: 0.8002 (mmt) REVERT: I 4023 MET cc_start: 0.9107 (tmm) cc_final: 0.8725 (tmm) REVERT: I 4057 MET cc_start: 0.8846 (mtp) cc_final: 0.8538 (mtp) REVERT: I 4066 LEU cc_start: 0.8868 (tt) cc_final: 0.8596 (mm) REVERT: I 4110 PHE cc_start: 0.8850 (t80) cc_final: 0.7817 (t80) REVERT: I 4196 GLU cc_start: 0.8519 (pp20) cc_final: 0.8316 (pm20) REVERT: I 4238 CYS cc_start: 0.9329 (m) cc_final: 0.8622 (t) REVERT: I 4245 MET cc_start: 0.8691 (tmm) cc_final: 0.8333 (tmm) REVERT: I 4630 TYR cc_start: 0.7632 (t80) cc_final: 0.7254 (t80) REVERT: I 4702 ASP cc_start: 0.8830 (m-30) cc_final: 0.8524 (m-30) REVERT: I 4796 MET cc_start: 0.9128 (tpt) cc_final: 0.8771 (tpt) REVERT: I 4815 ASP cc_start: 0.8617 (m-30) cc_final: 0.8306 (m-30) REVERT: I 4952 GLU cc_start: 0.8487 (pp20) cc_final: 0.7835 (pp20) REVERT: I 4954 MET cc_start: 0.9072 (mmm) cc_final: 0.8693 (mmm) REVERT: I 4973 HIS cc_start: 0.8048 (OUTLIER) cc_final: 0.7786 (m170) REVERT: I 4977 THR cc_start: 0.9589 (m) cc_final: 0.8946 (p) REVERT: I 4981 GLU cc_start: 0.8689 (mt-10) cc_final: 0.8429 (mt-10) REVERT: I 4989 MET cc_start: 0.8547 (tpt) cc_final: 0.7711 (tpt) REVERT: I 5013 MET cc_start: 0.9482 (tpp) cc_final: 0.9101 (tpp) REVERT: G 116 MET cc_start: 0.8988 (mtm) cc_final: 0.8505 (mtp) REVERT: G 196 MET cc_start: 0.9057 (mmp) cc_final: 0.8820 (mmm) REVERT: G 346 CYS cc_start: 0.9420 (m) cc_final: 0.9115 (m) REVERT: G 403 MET cc_start: 0.9228 (mmp) cc_final: 0.8943 (mmm) REVERT: G 664 PHE cc_start: 0.8258 (m-10) cc_final: 0.7951 (m-10) REVERT: G 961 MET cc_start: 0.5983 (mmp) cc_final: 0.5085 (mmm) REVERT: G 1100 MET cc_start: 0.7070 (mmp) cc_final: 0.6568 (mmp) REVERT: G 1152 MET cc_start: 0.8459 (mmp) cc_final: 0.7685 (mmp) REVERT: G 1608 MET cc_start: 0.7750 (ttp) cc_final: 0.7330 (tmm) REVERT: G 1713 ASP cc_start: 0.8615 (p0) cc_final: 0.8408 (p0) REVERT: G 1944 GLU cc_start: 0.8491 (tm-30) cc_final: 0.8047 (tm-30) REVERT: G 1948 ASP cc_start: 0.8809 (m-30) cc_final: 0.8335 (m-30) REVERT: G 1950 GLU cc_start: 0.9371 (tt0) cc_final: 0.8795 (tp30) REVERT: G 2153 MET cc_start: 0.8857 (mmm) cc_final: 0.8258 (mmm) REVERT: G 2208 MET cc_start: 0.9477 (ttm) cc_final: 0.9138 (ttp) REVERT: G 2211 MET cc_start: 0.9206 (tmm) cc_final: 0.8930 (tmm) REVERT: G 2251 PHE cc_start: 0.8962 (t80) cc_final: 0.8681 (t80) REVERT: G 2423 MET cc_start: 0.7544 (ppp) cc_final: 0.6599 (ppp) REVERT: G 3673 MET cc_start: 0.9294 (tmm) cc_final: 0.8772 (tmm) REVERT: G 3758 MET cc_start: 0.9458 (tpt) cc_final: 0.9197 (tpp) REVERT: G 3803 SER cc_start: 0.9598 (m) cc_final: 0.9117 (t) REVERT: G 3843 ASP cc_start: 0.8608 (m-30) cc_final: 0.8350 (m-30) REVERT: G 3897 ASN cc_start: 0.9198 (t0) cc_final: 0.8925 (t0) REVERT: G 3914 ASN cc_start: 0.9021 (t0) cc_final: 0.8792 (m-40) REVERT: G 4023 MET cc_start: 0.9062 (tmm) cc_final: 0.8628 (tmm) REVERT: G 4057 MET cc_start: 0.8617 (mtp) cc_final: 0.8317 (mtp) REVERT: G 4138 ASP cc_start: 0.8997 (p0) cc_final: 0.8332 (p0) REVERT: G 4177 TYR cc_start: 0.9163 (m-80) cc_final: 0.8739 (m-80) REVERT: G 4245 MET cc_start: 0.8658 (tmm) cc_final: 0.8371 (tmm) REVERT: G 4630 TYR cc_start: 0.7685 (t80) cc_final: 0.7278 (t80) REVERT: G 4702 ASP cc_start: 0.8782 (m-30) cc_final: 0.8478 (m-30) REVERT: G 4796 MET cc_start: 0.9124 (tpt) cc_final: 0.8761 (tpt) REVERT: G 4815 ASP cc_start: 0.8626 (m-30) cc_final: 0.8290 (m-30) REVERT: G 4925 ILE cc_start: 0.9419 (mt) cc_final: 0.9127 (mp) REVERT: G 4952 GLU cc_start: 0.8415 (pp20) cc_final: 0.7850 (pp20) REVERT: G 4954 MET cc_start: 0.9153 (mmm) cc_final: 0.8529 (tmm) REVERT: G 4976 GLU cc_start: 0.8531 (mm-30) cc_final: 0.8108 (tp30) REVERT: G 4993 MET cc_start: 0.9069 (tmm) cc_final: 0.8859 (tmm) REVERT: G 5013 MET cc_start: 0.9502 (tpp) cc_final: 0.9121 (tpp) outliers start: 4 outliers final: 0 residues processed: 1122 average time/residue: 0.9178 time to fit residues: 1882.5998 Evaluate side-chains 885 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 884 time to evaluate : 9.069 ------------------------------------------------------------------------------- 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: 5.9990 chunk 9 optimal weight: 7.9990 chunk 29 optimal weight: 6.9990 chunk 4 optimal weight: 5.9990 chunk 8 optimal weight: 5.9990 chunk 31 optimal weight: 10.0000 chunk 13 optimal weight: 7.9990 chunk 32 optimal weight: 6.9990 chunk 5 optimal weight: 6.9990 chunk 27 optimal weight: 6.9990 chunk 1 optimal weight: 10.0000 overall best weight: 6.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 53 GLN J 53 GLN ** B 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1775 HIS ** B2007 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B2858 GLN B2902 HIS ** B3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3809 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4805 ASN ** E 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1775 HIS ** E2007 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3809 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4037 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E4805 ASN ** I 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 181 HIS ** I 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I1775 HIS ** I2007 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I2858 GLN ** I3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3809 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I4034 ASN ** I4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4805 ASN ** G 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G1775 HIS ** G2007 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3809 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4037 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G4805 ASN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7948 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 : 0.006 0.105 123720 Z= 0.364 Angle : 0.777 12.245 168736 Z= 0.392 Chirality : 0.044 0.264 19720 Planarity : 0.005 0.086 22200 Dihedral : 6.354 76.270 18292 Min Nonbonded Distance : 1.783 Molprobity Statistics. All-atom Clashscore : 17.73 Ramachandran Plot: Outliers : 0.07 % Allowed : 13.25 % Favored : 86.67 % Rotamer: Outliers : 0.01 % Allowed : 0.44 % Favored : 99.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 2.44 % Twisted General : 0.13 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.96 (0.07), residues: 13356 helix: 0.04 (0.07), residues: 5864 sheet: -1.43 (0.17), residues: 984 loop : -2.63 (0.07), residues: 6508 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.002 TRP E4716 HIS 0.010 0.002 HIS E4978 PHE 0.037 0.002 PHE G3996 TYR 0.029 0.002 TYR E4851 ARG 0.010 0.001 ARG I3904 ********************** 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 1026 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1025 time to evaluate : 9.465 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 3 GLU cc_start: 0.9066 (mt-10) cc_final: 0.8695 (mp0) REVERT: F 29 MET cc_start: 0.8043 (tpp) cc_final: 0.7606 (tpt) REVERT: A 3 GLU cc_start: 0.9160 (mt-10) cc_final: 0.8753 (mp0) REVERT: A 29 MET cc_start: 0.7916 (tpp) cc_final: 0.7564 (tpt) REVERT: H 3 GLU cc_start: 0.9165 (mt-10) cc_final: 0.8778 (mp0) REVERT: H 29 MET cc_start: 0.8068 (tpp) cc_final: 0.7554 (tpt) REVERT: H 32 ASN cc_start: 0.7903 (m-40) cc_final: 0.7542 (p0) REVERT: H 100 ASP cc_start: 0.8968 (t0) cc_final: 0.8375 (p0) REVERT: J 3 GLU cc_start: 0.9157 (mt-10) cc_final: 0.8768 (mp0) REVERT: J 29 MET cc_start: 0.8132 (tpp) cc_final: 0.7720 (tpt) REVERT: J 32 ASN cc_start: 0.7798 (m-40) cc_final: 0.7349 (p0) REVERT: B 116 MET cc_start: 0.9012 (mtm) cc_final: 0.8600 (mtt) REVERT: B 196 MET cc_start: 0.9210 (mmp) cc_final: 0.8842 (mmm) REVERT: B 403 MET cc_start: 0.9241 (mmp) cc_final: 0.8956 (mmm) REVERT: B 664 PHE cc_start: 0.8259 (m-10) cc_final: 0.7906 (m-10) REVERT: B 961 MET cc_start: 0.6031 (mmp) cc_final: 0.5616 (mmm) REVERT: B 1152 MET cc_start: 0.9193 (mmp) cc_final: 0.8511 (mmp) REVERT: B 1713 ASP cc_start: 0.9199 (m-30) cc_final: 0.8862 (t0) REVERT: B 1944 GLU cc_start: 0.8625 (tm-30) cc_final: 0.8268 (tm-30) REVERT: B 1950 GLU cc_start: 0.9429 (tt0) cc_final: 0.8785 (tp30) REVERT: B 2153 MET cc_start: 0.8876 (mmm) cc_final: 0.8290 (mmm) REVERT: B 2198 MET cc_start: 0.9352 (mpp) cc_final: 0.9051 (mpp) REVERT: B 2208 MET cc_start: 0.9516 (ttt) cc_final: 0.9244 (ttt) REVERT: B 2211 MET cc_start: 0.9207 (tmm) cc_final: 0.8882 (tmm) REVERT: B 2423 MET cc_start: 0.7603 (ppp) cc_final: 0.7274 (ppp) REVERT: B 3673 MET cc_start: 0.9310 (tmm) cc_final: 0.8836 (tmm) REVERT: B 3790 THR cc_start: 0.9451 (p) cc_final: 0.9180 (t) REVERT: B 3803 SER cc_start: 0.9628 (m) cc_final: 0.9188 (t) REVERT: B 3843 ASP cc_start: 0.8680 (m-30) cc_final: 0.8458 (m-30) REVERT: B 4022 ASP cc_start: 0.8816 (m-30) cc_final: 0.8439 (m-30) REVERT: B 4064 MET cc_start: 0.9365 (mtt) cc_final: 0.9132 (mmm) REVERT: B 4066 LEU cc_start: 0.8940 (tt) cc_final: 0.8718 (mm) REVERT: B 4238 CYS cc_start: 0.9323 (m) cc_final: 0.8686 (t) REVERT: B 4245 MET cc_start: 0.9274 (tpp) cc_final: 0.8791 (tmm) REVERT: B 4630 TYR cc_start: 0.7636 (t80) cc_final: 0.7296 (t80) REVERT: B 4702 ASP cc_start: 0.9022 (m-30) cc_final: 0.8822 (m-30) REVERT: B 4796 MET cc_start: 0.9111 (tpt) cc_final: 0.8631 (tpt) REVERT: B 4981 GLU cc_start: 0.8202 (mp0) cc_final: 0.7925 (mp0) REVERT: B 4989 MET cc_start: 0.8639 (tpt) cc_final: 0.7711 (tpt) REVERT: E 116 MET cc_start: 0.8935 (mtm) cc_final: 0.8534 (mtt) REVERT: E 346 CYS cc_start: 0.9401 (m) cc_final: 0.9193 (m) REVERT: E 397 GLU cc_start: 0.8582 (mp0) cc_final: 0.8343 (mp0) REVERT: E 403 MET cc_start: 0.9231 (mmp) cc_final: 0.8956 (mmm) REVERT: E 453 GLU cc_start: 0.8734 (tt0) cc_final: 0.8474 (mt-10) REVERT: E 664 PHE cc_start: 0.8273 (m-10) cc_final: 0.7915 (m-10) REVERT: E 1100 MET cc_start: 0.7402 (mmp) cc_final: 0.6996 (mmp) REVERT: E 1152 MET cc_start: 0.8536 (mmp) cc_final: 0.7961 (mmp) REVERT: E 1713 ASP cc_start: 0.9229 (t0) cc_final: 0.8905 (t0) REVERT: E 1944 GLU cc_start: 0.8662 (tm-30) cc_final: 0.8286 (tm-30) REVERT: E 1950 GLU cc_start: 0.9424 (tt0) cc_final: 0.8783 (tp30) REVERT: E 2120 MET cc_start: 0.9109 (pmm) cc_final: 0.8879 (pmm) REVERT: E 2153 MET cc_start: 0.8884 (mmm) cc_final: 0.8312 (mmm) REVERT: E 2198 MET cc_start: 0.9348 (mpp) cc_final: 0.9061 (mpp) REVERT: E 2208 MET cc_start: 0.9471 (ttm) cc_final: 0.9070 (ttp) REVERT: E 2211 MET cc_start: 0.9229 (tmm) cc_final: 0.8924 (tmm) REVERT: E 2251 PHE cc_start: 0.9069 (t80) cc_final: 0.8830 (t80) REVERT: E 2423 MET cc_start: 0.7588 (ppp) cc_final: 0.7245 (ppp) REVERT: E 3673 MET cc_start: 0.9247 (tmm) cc_final: 0.8790 (tmm) REVERT: E 3758 MET cc_start: 0.9448 (tpt) cc_final: 0.9190 (tpp) REVERT: E 3803 SER cc_start: 0.9611 (m) cc_final: 0.9164 (t) REVERT: E 3816 MET cc_start: 0.8699 (mtm) cc_final: 0.8398 (mtm) REVERT: E 3836 MET cc_start: 0.9312 (ttm) cc_final: 0.9108 (ttm) REVERT: E 3914 ASN cc_start: 0.9063 (t0) cc_final: 0.8737 (m-40) REVERT: E 3999 MET cc_start: 0.9177 (mmm) cc_final: 0.8665 (mpp) REVERT: E 4022 ASP cc_start: 0.8873 (m-30) cc_final: 0.8412 (m-30) REVERT: E 4023 MET cc_start: 0.9208 (tmm) cc_final: 0.8721 (tmm) REVERT: E 4057 MET cc_start: 0.8670 (mtm) cc_final: 0.8392 (mpp) REVERT: E 4064 MET cc_start: 0.9450 (mmm) cc_final: 0.9132 (mmm) REVERT: E 4196 GLU cc_start: 0.8727 (pm20) cc_final: 0.8472 (pm20) REVERT: E 4630 TYR cc_start: 0.7627 (t80) cc_final: 0.7247 (t80) REVERT: E 4702 ASP cc_start: 0.8952 (m-30) cc_final: 0.8619 (m-30) REVERT: E 4743 MET cc_start: 0.8107 (mmt) cc_final: 0.7318 (mmt) REVERT: E 4796 MET cc_start: 0.9080 (tpt) cc_final: 0.8595 (tpt) REVERT: E 4952 GLU cc_start: 0.8524 (pp20) cc_final: 0.7883 (pp20) REVERT: E 4954 MET cc_start: 0.9215 (mmm) cc_final: 0.8869 (mmm) REVERT: E 4993 MET cc_start: 0.9072 (tmm) cc_final: 0.8804 (tmm) REVERT: E 5000 GLU cc_start: 0.9238 (mp0) cc_final: 0.8912 (mp0) REVERT: I 116 MET cc_start: 0.8948 (mtm) cc_final: 0.8520 (mtt) REVERT: I 196 MET cc_start: 0.9018 (mmp) cc_final: 0.8780 (mmm) REVERT: I 664 PHE cc_start: 0.8103 (m-10) cc_final: 0.7679 (m-10) REVERT: I 961 MET cc_start: 0.5905 (mmp) cc_final: 0.5030 (mmm) REVERT: I 1100 MET cc_start: 0.7347 (mmp) cc_final: 0.6962 (mmp) REVERT: I 1152 MET cc_start: 0.8544 (mmp) cc_final: 0.7994 (mmp) REVERT: I 1713 ASP cc_start: 0.9181 (m-30) cc_final: 0.8634 (t0) REVERT: I 1944 GLU cc_start: 0.8651 (tm-30) cc_final: 0.8277 (tm-30) REVERT: I 1950 GLU cc_start: 0.9421 (tt0) cc_final: 0.8807 (tp30) REVERT: I 2120 MET cc_start: 0.9117 (pmm) cc_final: 0.8882 (pmm) REVERT: I 2153 MET cc_start: 0.8895 (mmm) cc_final: 0.8304 (mmm) REVERT: I 2198 MET cc_start: 0.9353 (mpp) cc_final: 0.9062 (mpp) REVERT: I 2208 MET cc_start: 0.9515 (ttm) cc_final: 0.9142 (ttt) REVERT: I 2211 MET cc_start: 0.9237 (tmm) cc_final: 0.8960 (tmm) REVERT: I 2251 PHE cc_start: 0.9051 (t80) cc_final: 0.8723 (t80) REVERT: I 2423 MET cc_start: 0.7608 (ppp) cc_final: 0.7269 (ppp) REVERT: I 3673 MET cc_start: 0.9422 (tmm) cc_final: 0.8927 (tmm) REVERT: I 3758 MET cc_start: 0.9488 (tpt) cc_final: 0.9194 (tpp) REVERT: I 3803 SER cc_start: 0.9601 (m) cc_final: 0.9148 (t) REVERT: I 3843 ASP cc_start: 0.8648 (m-30) cc_final: 0.8445 (m-30) REVERT: I 3996 PHE cc_start: 0.8561 (m-10) cc_final: 0.8348 (m-80) REVERT: I 4022 ASP cc_start: 0.8751 (m-30) cc_final: 0.8314 (m-30) REVERT: I 4023 MET cc_start: 0.9175 (tmm) cc_final: 0.8813 (tmm) REVERT: I 4066 LEU cc_start: 0.8872 (tt) cc_final: 0.8603 (mm) REVERT: I 4238 CYS cc_start: 0.9325 (m) cc_final: 0.8652 (t) REVERT: I 4630 TYR cc_start: 0.7538 (t80) cc_final: 0.7140 (t80) REVERT: I 4702 ASP cc_start: 0.8916 (m-30) cc_final: 0.8619 (m-30) REVERT: I 4769 MET cc_start: 0.6904 (tpt) cc_final: 0.6666 (tpp) REVERT: I 4796 MET cc_start: 0.9120 (tpt) cc_final: 0.8668 (tpt) REVERT: I 4952 GLU cc_start: 0.8637 (pp20) cc_final: 0.7977 (pp20) REVERT: I 4954 MET cc_start: 0.9166 (mmm) cc_final: 0.8850 (mmm) REVERT: I 4976 GLU cc_start: 0.8655 (mm-30) cc_final: 0.8305 (tp30) REVERT: I 4989 MET cc_start: 0.8595 (tpt) cc_final: 0.7657 (tpt) REVERT: I 5013 MET cc_start: 0.9512 (tpp) cc_final: 0.9136 (tpp) REVERT: G 116 MET cc_start: 0.9039 (mtm) cc_final: 0.8623 (mtt) REVERT: G 196 MET cc_start: 0.9075 (mmp) cc_final: 0.8806 (mmm) REVERT: G 346 CYS cc_start: 0.9421 (m) cc_final: 0.9156 (m) REVERT: G 403 MET cc_start: 0.9239 (mmp) cc_final: 0.8957 (mmm) REVERT: G 664 PHE cc_start: 0.8140 (m-10) cc_final: 0.7790 (m-10) REVERT: G 1100 MET cc_start: 0.7355 (mmp) cc_final: 0.6958 (mmp) REVERT: G 1152 MET cc_start: 0.8462 (mmp) cc_final: 0.7631 (mmp) REVERT: G 1944 GLU cc_start: 0.8656 (tm-30) cc_final: 0.8283 (tm-30) REVERT: G 1950 GLU cc_start: 0.9435 (tt0) cc_final: 0.8819 (tp30) REVERT: G 2153 MET cc_start: 0.8888 (mmm) cc_final: 0.8307 (mmm) REVERT: G 2208 MET cc_start: 0.9482 (ttm) cc_final: 0.9164 (ttp) REVERT: G 2211 MET cc_start: 0.9233 (tmm) cc_final: 0.8940 (tmm) REVERT: G 2251 PHE cc_start: 0.9036 (t80) cc_final: 0.8764 (t80) REVERT: G 2423 MET cc_start: 0.7579 (ppp) cc_final: 0.7215 (ppp) REVERT: G 3673 MET cc_start: 0.9378 (tmm) cc_final: 0.8865 (tmm) REVERT: G 3758 MET cc_start: 0.9484 (tpt) cc_final: 0.9200 (tpp) REVERT: G 3803 SER cc_start: 0.9620 (m) cc_final: 0.9157 (t) REVERT: G 3843 ASP cc_start: 0.8679 (m-30) cc_final: 0.8444 (m-30) REVERT: G 3914 ASN cc_start: 0.9042 (t0) cc_final: 0.8715 (m-40) REVERT: G 4022 ASP cc_start: 0.8885 (m-30) cc_final: 0.8440 (m-30) REVERT: G 4023 MET cc_start: 0.9139 (tmm) cc_final: 0.8755 (tmm) REVERT: G 4057 MET cc_start: 0.8696 (mtp) cc_final: 0.8460 (mtp) REVERT: G 4064 MET cc_start: 0.9252 (mtt) cc_final: 0.9050 (mtt) REVERT: G 4177 TYR cc_start: 0.9283 (m-80) cc_final: 0.8891 (m-80) REVERT: G 4630 TYR cc_start: 0.7530 (t80) cc_final: 0.7159 (t80) REVERT: G 4702 ASP cc_start: 0.8944 (m-30) cc_final: 0.8638 (m-30) REVERT: G 4769 MET cc_start: 0.6913 (tpt) cc_final: 0.6675 (tpp) REVERT: G 4796 MET cc_start: 0.9109 (tpt) cc_final: 0.8663 (tpt) REVERT: G 4879 MET cc_start: 0.9357 (mmm) cc_final: 0.9076 (mmm) REVERT: G 4925 ILE cc_start: 0.9461 (mt) cc_final: 0.9131 (mp) REVERT: G 4952 GLU cc_start: 0.8530 (pp20) cc_final: 0.7905 (pp20) REVERT: G 4954 MET cc_start: 0.9266 (mmm) cc_final: 0.8920 (mmm) REVERT: G 4976 GLU cc_start: 0.8601 (mm-30) cc_final: 0.8245 (tp30) REVERT: G 5013 MET cc_start: 0.9493 (tpp) cc_final: 0.9156 (tpp) outliers start: 1 outliers final: 1 residues processed: 1026 average time/residue: 0.8957 time to fit residues: 1686.1702 Evaluate side-chains 843 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 842 time to evaluate : 8.346 ------------------------------------------------------------------------------- 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: 8.9990 chunk 36 optimal weight: 20.0000 chunk 21 optimal weight: 9.9990 chunk 27 optimal weight: 10.0000 chunk 1 optimal weight: 6.9990 chunk 25 optimal weight: 3.9990 chunk 24 optimal weight: 2.9990 chunk 23 optimal weight: 8.9990 chunk 15 optimal weight: 10.0000 chunk 14 optimal weight: 0.9980 chunk 39 optimal weight: 6.9990 overall best weight: 4.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2007 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3809 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4864 ASN E 308 HIS ** E 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2007 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3809 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E3897 ASN ** E4037 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E4805 ASN E4973 HIS ** I 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 308 HIS ** I 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2007 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3809 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4153 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4700 GLN I4805 ASN I4973 HIS ** G 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2007 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3809 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G3897 ASN G4020 GLN ** G4037 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G4700 GLN G4805 ASN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3513 r_free = 0.3513 target = 0.072070 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3086 r_free = 0.3086 target = 0.055479 restraints weight = 801541.090| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 42)----------------| | r_work = 0.3099 r_free = 0.3099 target = 0.055597 restraints weight = 531163.201| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3119 r_free = 0.3119 target = 0.056322 restraints weight = 445169.435| |-----------------------------------------------------------------------------| r_work (final): 0.3092 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8003 moved from start: 0.5419 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.066 123720 Z= 0.265 Angle : 0.694 11.584 168736 Z= 0.349 Chirality : 0.041 0.290 19720 Planarity : 0.005 0.084 22200 Dihedral : 6.176 75.843 18292 Min Nonbonded Distance : 1.875 Molprobity Statistics. All-atom Clashscore : 15.04 Ramachandran Plot: Outliers : 0.10 % Allowed : 11.78 % Favored : 88.12 % Rotamer: Outliers : 0.04 % Allowed : 0.34 % Favored : 99.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 2.44 % Twisted General : 0.09 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.76 (0.07), residues: 13356 helix: 0.24 (0.07), residues: 5836 sheet: -1.46 (0.17), residues: 1040 loop : -2.54 (0.08), residues: 6480 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.002 TRP B4716 HIS 0.009 0.001 HIS E4978 PHE 0.041 0.002 PHE E3996 TYR 0.025 0.002 TYR G 695 ARG 0.015 0.001 ARG I4215 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 31253.73 seconds wall clock time: 542 minutes 19.34 seconds (32539.34 seconds total)