Starting phenix.real_space_refine on Thu Mar 14 13:02:01 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5tal_8378/03_2024/5tal_8378_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5tal_8378/03_2024/5tal_8378.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5tal_8378/03_2024/5tal_8378.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5tal_8378/03_2024/5tal_8378.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5tal_8378/03_2024/5tal_8378_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5tal_8378/03_2024/5tal_8378_updated.pdb" } resolution = 4.3 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.000 sd= 0.004 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Anisotropic ADP refinement not supported. Converting 76 atoms to isotropic. Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 7 Type Number sf(0) Gaussians Ca 4 9.91 5 Zn 4 6.06 5 P 12 5.49 5 S 644 5.16 5 C 76880 2.51 5 N 21524 2.21 5 O 22388 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "B ARG 76": "NH1" <-> "NH2" Residue "B ARG 178": "NH1" <-> "NH2" Residue "B ARG 266": "NH1" <-> "NH2" Residue "B ARG 426": "NH1" <-> "NH2" Residue "B ARG 553": "NH1" <-> "NH2" Residue "B ARG 1271": "NH1" <-> "NH2" Residue "B ARG 1594": "NH1" <-> "NH2" Residue "B ARG 1607": "NH1" <-> "NH2" Residue "B ARG 1656": "NH1" <-> "NH2" Residue "B ARG 1725": "NH1" <-> "NH2" Residue "B ARG 1743": "NH1" <-> "NH2" Residue "B ARG 1797": "NH1" <-> "NH2" Residue "B ARG 1827": "NH1" <-> "NH2" Residue "B ARG 1996": "NH1" <-> "NH2" Residue "B ARG 2140": "NH1" <-> "NH2" Residue "B ARG 2355": "NH1" <-> "NH2" Residue "B ARG 2452": "NH1" <-> "NH2" Residue "B ARG 3648": "NH1" <-> "NH2" Residue "B ARG 3886": "NH1" <-> "NH2" Residue "B ARG 3904": "NH1" <-> "NH2" Residue "B ARG 3949": "NH1" <-> "NH2" Residue "B ARG 3984": "NH1" <-> "NH2" Residue "B ARG 4042": "NH1" <-> "NH2" Residue "B PHE 4125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 4137": "NH1" <-> "NH2" Residue "B ARG 4159": "NH1" <-> "NH2" Residue "B ARG 4175": "NH1" <-> "NH2" Residue "B ARG 4192": "NH1" <-> "NH2" Residue "B ARG 4548": "NH1" <-> "NH2" Residue "B ARG 4557": "NH1" <-> "NH2" Residue "B ARG 4563": "NH1" <-> "NH2" Residue "B ARG 4673": "NH1" <-> "NH2" Residue "B ARG 4703": "NH1" <-> "NH2" Residue "B ARG 4722": "NH1" <-> "NH2" Residue "B ARG 4734": "NH1" <-> "NH2" Residue "B ARG 4736": "NH1" <-> "NH2" Residue "B ARG 4824": "NH1" <-> "NH2" Residue "B ARG 4860": "NH1" <-> "NH2" Residue "B ARG 4892": "NH1" <-> "NH2" Residue "B ARG 4913": "NH1" <-> "NH2" Residue "B TYR 4988": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 5017": "NH1" <-> "NH2" Residue "B ARG 5029": "NH1" <-> "NH2" Residue "G ARG 76": "NH1" <-> "NH2" Residue "G ARG 178": "NH1" <-> "NH2" Residue "G ARG 266": "NH1" <-> "NH2" Residue "G ARG 426": "NH1" <-> "NH2" Residue "G ARG 553": "NH1" <-> "NH2" Residue "G ARG 1271": "NH1" <-> "NH2" Residue "G ARG 1594": "NH1" <-> "NH2" Residue "G ARG 1607": "NH1" <-> "NH2" Residue "G ARG 1656": "NH1" <-> "NH2" Residue "G ARG 1725": "NH1" <-> "NH2" Residue "G ARG 1743": "NH1" <-> "NH2" Residue "G ARG 1797": "NH1" <-> "NH2" Residue "G ARG 1827": "NH1" <-> "NH2" Residue "G ARG 1996": "NH1" <-> "NH2" Residue "G ARG 2140": "NH1" <-> "NH2" Residue "G ARG 2355": "NH1" <-> "NH2" Residue "G ARG 2452": "NH1" <-> "NH2" Residue "G ARG 3648": "NH1" <-> "NH2" Residue "G ARG 3886": "NH1" <-> "NH2" Residue "G ARG 3904": "NH1" <-> "NH2" Residue "G ARG 3949": "NH1" <-> "NH2" Residue "G ARG 3984": "NH1" <-> "NH2" Residue "G ARG 4042": "NH1" <-> "NH2" Residue "G PHE 4125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 4137": "NH1" <-> "NH2" Residue "G ARG 4159": "NH1" <-> "NH2" Residue "G ARG 4175": "NH1" <-> "NH2" Residue "G ARG 4192": "NH1" <-> "NH2" Residue "G ARG 4548": "NH1" <-> "NH2" Residue "G ARG 4557": "NH1" <-> "NH2" Residue "G ARG 4563": "NH1" <-> "NH2" Residue "G ARG 4673": "NH1" <-> "NH2" Residue "G ARG 4703": "NH1" <-> "NH2" Residue "G ARG 4722": "NH1" <-> "NH2" Residue "G ARG 4734": "NH1" <-> "NH2" Residue "G ARG 4736": "NH1" <-> "NH2" Residue "G ARG 4824": "NH1" <-> "NH2" Residue "G ARG 4860": "NH1" <-> "NH2" Residue "G ARG 4892": "NH1" <-> "NH2" Residue "G ARG 4913": "NH1" <-> "NH2" Residue "G TYR 4988": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 5017": "NH1" <-> "NH2" Residue "G ARG 5029": "NH1" <-> "NH2" Residue "I ARG 76": "NH1" <-> "NH2" Residue "I ARG 178": "NH1" <-> "NH2" Residue "I ARG 266": "NH1" <-> "NH2" Residue "I ARG 426": "NH1" <-> "NH2" Residue "I ARG 553": "NH1" <-> "NH2" Residue "I ARG 1271": "NH1" <-> "NH2" Residue "I ARG 1594": "NH1" <-> "NH2" Residue "I ARG 1607": "NH1" <-> "NH2" Residue "I ARG 1656": "NH1" <-> "NH2" Residue "I ARG 1725": "NH1" <-> "NH2" Residue "I ARG 1743": "NH1" <-> "NH2" Residue "I ARG 1797": "NH1" <-> "NH2" Residue "I ARG 1827": "NH1" <-> "NH2" Residue "I ARG 1996": "NH1" <-> "NH2" Residue "I ARG 2140": "NH1" <-> "NH2" Residue "I ARG 2355": "NH1" <-> "NH2" Residue "I ARG 2452": "NH1" <-> "NH2" Residue "I ARG 3648": "NH1" <-> "NH2" Residue "I ARG 3886": "NH1" <-> "NH2" Residue "I ARG 3904": "NH1" <-> "NH2" Residue "I ARG 3949": "NH1" <-> "NH2" Residue "I ARG 3984": "NH1" <-> "NH2" Residue "I ARG 4042": "NH1" <-> "NH2" Residue "I PHE 4125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 4137": "NH1" <-> "NH2" Residue "I ARG 4159": "NH1" <-> "NH2" Residue "I ARG 4175": "NH1" <-> "NH2" Residue "I ARG 4192": "NH1" <-> "NH2" Residue "I ARG 4548": "NH1" <-> "NH2" Residue "I ARG 4557": "NH1" <-> "NH2" Residue "I ARG 4563": "NH1" <-> "NH2" Residue "I ARG 4673": "NH1" <-> "NH2" Residue "I ARG 4703": "NH1" <-> "NH2" Residue "I ARG 4722": "NH1" <-> "NH2" Residue "I ARG 4734": "NH1" <-> "NH2" Residue "I ARG 4736": "NH1" <-> "NH2" Residue "I ARG 4824": "NH1" <-> "NH2" Residue "I ARG 4860": "NH1" <-> "NH2" Residue "I ARG 4892": "NH1" <-> "NH2" Residue "I ARG 4913": "NH1" <-> "NH2" Residue "I TYR 4988": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 5017": "NH1" <-> "NH2" Residue "I ARG 5029": "NH1" <-> "NH2" Residue "E ARG 76": "NH1" <-> "NH2" Residue "E ARG 178": "NH1" <-> "NH2" Residue "E ARG 266": "NH1" <-> "NH2" Residue "E ARG 426": "NH1" <-> "NH2" Residue "E ARG 553": "NH1" <-> "NH2" Residue "E ARG 1271": "NH1" <-> "NH2" Residue "E ARG 1594": "NH1" <-> "NH2" Residue "E ARG 1607": "NH1" <-> "NH2" Residue "E ARG 1656": "NH1" <-> "NH2" Residue "E ARG 1725": "NH1" <-> "NH2" Residue "E ARG 1743": "NH1" <-> "NH2" Residue "E ARG 1797": "NH1" <-> "NH2" Residue "E ARG 1827": "NH1" <-> "NH2" Residue "E ARG 1996": "NH1" <-> "NH2" Residue "E ARG 2140": "NH1" <-> "NH2" Residue "E ARG 2355": "NH1" <-> "NH2" Residue "E ARG 2452": "NH1" <-> "NH2" Residue "E ARG 3648": "NH1" <-> "NH2" Residue "E ARG 3886": "NH1" <-> "NH2" Residue "E ARG 3904": "NH1" <-> "NH2" Residue "E ARG 3949": "NH1" <-> "NH2" Residue "E ARG 3984": "NH1" <-> "NH2" Residue "E ARG 4042": "NH1" <-> "NH2" Residue "E PHE 4125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 4137": "NH1" <-> "NH2" Residue "E ARG 4159": "NH1" <-> "NH2" Residue "E ARG 4175": "NH1" <-> "NH2" Residue "E ARG 4192": "NH1" <-> "NH2" Residue "E ARG 4548": "NH1" <-> "NH2" Residue "E ARG 4557": "NH1" <-> "NH2" Residue "E ARG 4563": "NH1" <-> "NH2" Residue "E ARG 4673": "NH1" <-> "NH2" Residue "E ARG 4703": "NH1" <-> "NH2" Residue "E ARG 4722": "NH1" <-> "NH2" Residue "E ARG 4734": "NH1" <-> "NH2" Residue "E ARG 4736": "NH1" <-> "NH2" Residue "E ARG 4824": "NH1" <-> "NH2" Residue "E ARG 4860": "NH1" <-> "NH2" Residue "E ARG 4892": "NH1" <-> "NH2" Residue "E ARG 4913": "NH1" <-> "NH2" Residue "E TYR 4988": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 5017": "NH1" <-> "NH2" Residue "E ARG 5029": "NH1" <-> "NH2" Time to flip residues: 0.23s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 121456 Number of models: 1 Model: "" Number of chains: 12 Chain: "F" Number of atoms: 818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 818 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 7, 'TRANS': 99} Chain: "A" Number of atoms: 818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 818 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 7, 'TRANS': 99} Chain: "H" Number of atoms: 818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 818 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 7, 'TRANS': 99} Chain: "J" Number of atoms: 818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 818 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 7, 'TRANS': 99} Chain: "B" Number of atoms: 29499 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4194, 29499 Classifications: {'peptide': 4194} Incomplete info: {'truncation_to_alanine': 1272} Link IDs: {'PCIS': 1, 'PTRANS': 156, 'TRANS': 4036} Chain breaks: 26 Unresolved chain link angles: 5 Unresolved non-hydrogen bonds: 3079 Unresolved non-hydrogen angles: 4307 Unresolved non-hydrogen dihedrals: 1905 Unresolved non-hydrogen chiralities: 57 Planarities with less than four sites: {'GLN:plan1': 18, 'UNK:plan-1': 926, 'ASP:plan': 46, 'TYR:plan': 2, 'ASN:plan1': 16, 'TRP:plan': 3, 'HIS:plan': 7, 'PHE:plan': 4, 'GLU:plan': 83, 'ARG:plan': 34} Unresolved non-hydrogen planarities: 1786 Chain: "G" Number of atoms: 29499 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4194, 29499 Classifications: {'peptide': 4194} Incomplete info: {'truncation_to_alanine': 1272} Link IDs: {'PCIS': 1, 'PTRANS': 156, 'TRANS': 4036} Chain breaks: 26 Unresolved chain link angles: 5 Unresolved non-hydrogen bonds: 3079 Unresolved non-hydrogen angles: 4307 Unresolved non-hydrogen dihedrals: 1905 Unresolved non-hydrogen chiralities: 57 Planarities with less than four sites: {'GLN:plan1': 18, 'UNK:plan-1': 926, 'ASP:plan': 46, 'TYR:plan': 2, 'ASN:plan1': 16, 'TRP:plan': 3, 'HIS:plan': 7, 'PHE:plan': 4, 'GLU:plan': 83, 'ARG:plan': 34} Unresolved non-hydrogen planarities: 1786 Chain: "I" Number of atoms: 29499 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4194, 29499 Classifications: {'peptide': 4194} Incomplete info: {'truncation_to_alanine': 1272} Link IDs: {'PCIS': 1, 'PTRANS': 156, 'TRANS': 4036} Chain breaks: 26 Unresolved chain link angles: 5 Unresolved non-hydrogen bonds: 3079 Unresolved non-hydrogen angles: 4307 Unresolved non-hydrogen dihedrals: 1905 Unresolved non-hydrogen chiralities: 57 Planarities with less than four sites: {'GLN:plan1': 18, 'UNK:plan-1': 926, 'ASP:plan': 46, 'TYR:plan': 2, 'ASN:plan1': 16, 'TRP:plan': 3, 'HIS:plan': 7, 'PHE:plan': 4, 'GLU:plan': 83, 'ARG:plan': 34} Unresolved non-hydrogen planarities: 1786 Chain: "E" Number of atoms: 29499 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4194, 29499 Classifications: {'peptide': 4194} Incomplete info: {'truncation_to_alanine': 1272} Link IDs: {'PCIS': 1, 'PTRANS': 156, 'TRANS': 4036} Chain breaks: 26 Unresolved chain link angles: 5 Unresolved non-hydrogen bonds: 3079 Unresolved non-hydrogen angles: 4307 Unresolved non-hydrogen dihedrals: 1905 Unresolved non-hydrogen chiralities: 57 Planarities with less than four sites: {'GLN:plan1': 18, 'UNK:plan-1': 926, 'ASP:plan': 46, 'TYR:plan': 2, 'ASN:plan1': 16, 'TRP:plan': 3, 'HIS:plan': 7, 'PHE:plan': 4, 'GLU:plan': 83, 'ARG:plan': 34} Unresolved non-hydrogen planarities: 1786 Chain: "B" Number of atoms: 47 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 47 Unusual residues: {' CA': 1, ' ZN': 1, 'ATP': 1, 'CFF': 1} Classifications: {'undetermined': 4} Link IDs: {None: 3} Chain: "G" Number of atoms: 47 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 47 Unusual residues: {' CA': 1, ' ZN': 1, 'ATP': 1, 'CFF': 1} Classifications: {'undetermined': 4} Link IDs: {None: 3} Chain: "I" Number of atoms: 47 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 47 Unusual residues: {' CA': 1, ' ZN': 1, 'ATP': 1, 'CFF': 1} Classifications: {'undetermined': 4} Link IDs: {None: 3} Chain: "E" Number of atoms: 47 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 47 Unusual residues: {' CA': 1, ' ZN': 1, 'ATP': 1, 'CFF': 1} Classifications: {'undetermined': 4} Link IDs: {None: 3} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 32100 SG CYS B4958 176.557 204.325 87.450 1.00 91.04 S ATOM 32125 SG CYS B4961 178.482 204.735 90.414 1.00 85.48 S ATOM 61599 SG CYS G4958 210.030 182.190 87.479 1.00 90.35 S ATOM 61624 SG CYS G4961 208.118 181.786 90.452 1.00 87.50 S ATOM 91098 SG CYS I4958 182.190 176.405 87.478 1.00 92.65 S ATOM 91123 SG CYS I4961 181.793 178.313 90.454 1.00 80.05 S ATOM A0FW5 SG CYS E4958 204.354 210.151 87.393 1.00 79.58 S ATOM A0FWU SG CYS E4961 204.752 208.245 90.370 1.00 74.79 S Time building chain proxies: 45.44, per 1000 atoms: 0.37 Number of scatterers: 121456 At special positions: 0 Unit cell: (387.795, 387.795, 205.82, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 7 Type Number sf(0) Zn 4 29.99 Ca 4 19.99 S 644 16.00 P 12 15.00 O 22388 8.00 N 21524 7.00 C 76880 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 32.21 Conformation dependent library (CDL) restraints added in 14.0 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN B5103 " pdb="ZN ZN B5103 " - pdb=" NE2 HIS B4978 " pdb="ZN ZN B5103 " - pdb=" SG CYS B4961 " pdb="ZN ZN B5103 " - pdb=" NE2 HIS B4983 " pdb="ZN ZN B5103 " - pdb=" SG CYS B4958 " pdb=" ZN E5103 " pdb="ZN ZN E5103 " - pdb=" NE2 HIS E4978 " pdb="ZN ZN E5103 " - pdb=" SG CYS E4961 " pdb="ZN ZN E5103 " - pdb=" NE2 HIS E4983 " pdb="ZN ZN E5103 " - pdb=" SG CYS E4958 " pdb=" ZN G5103 " pdb="ZN ZN G5103 " - pdb=" NE2 HIS G4978 " pdb="ZN ZN G5103 " - pdb=" SG CYS G4961 " pdb="ZN ZN G5103 " - pdb=" NE2 HIS G4983 " pdb="ZN ZN G5103 " - pdb=" SG CYS G4958 " pdb=" ZN I5103 " pdb="ZN ZN I5103 " - pdb=" NE2 HIS I4978 " pdb="ZN ZN I5103 " - pdb=" SG CYS I4961 " pdb="ZN ZN I5103 " - pdb=" NE2 HIS I4983 " pdb="ZN ZN I5103 " - pdb=" SG CYS I4958 " Number of angles added : 8 26712 Ramachandran restraints generated. 13356 Oldfield, 0 Emsley, 13356 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 32568 Finding SS restraints... Warning!!! ksdssp method is not applicable for structures that cannot fit in PDB format. Switching to from_ca. running find_ss_from_ca liberal... Secondary structure from input PDB file: 496 helices and 72 sheets defined 54.8% alpha, 7.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 29.84 Creating SS restraints... Processing helix chain 'F' and resid 38 through 43 removed outlier: 4.228A pdb=" N ARG F 42 " --> pdb=" O SER F 38 " (cutoff:3.500A) Processing helix chain 'F' and resid 56 through 67 removed outlier: 4.025A pdb=" N MET F 66 " --> pdb=" O GLY F 62 " (cutoff:3.500A) removed outlier: 5.421A pdb=" N SER F 67 " --> pdb=" O ALA F 63 " (cutoff:3.500A) Processing helix chain 'F' and resid 77 through 82 removed outlier: 3.811A pdb=" N ALA F 81 " --> pdb=" O THR F 77 " (cutoff:3.500A) Processing helix chain 'A' and resid 38 through 43 removed outlier: 4.227A pdb=" N ARG A 42 " --> pdb=" O SER A 38 " (cutoff:3.500A) Processing helix chain 'A' and resid 56 through 67 removed outlier: 4.025A pdb=" N MET A 66 " --> pdb=" O GLY A 62 " (cutoff:3.500A) removed outlier: 5.422A pdb=" N SER A 67 " --> pdb=" O ALA A 63 " (cutoff:3.500A) Processing helix chain 'A' and resid 77 through 82 removed outlier: 3.811A pdb=" N ALA A 81 " --> pdb=" O THR A 77 " (cutoff:3.500A) Processing helix chain 'H' and resid 38 through 43 removed outlier: 4.228A pdb=" N ARG H 42 " --> pdb=" O SER H 38 " (cutoff:3.500A) Processing helix chain 'H' and resid 56 through 67 removed outlier: 4.025A pdb=" N MET H 66 " --> pdb=" O GLY H 62 " (cutoff:3.500A) removed outlier: 5.422A pdb=" N SER H 67 " --> pdb=" O ALA H 63 " (cutoff:3.500A) Processing helix chain 'H' and resid 77 through 82 removed outlier: 3.810A pdb=" N ALA H 81 " --> pdb=" O THR H 77 " (cutoff:3.500A) Processing helix chain 'J' and resid 38 through 43 removed outlier: 4.227A pdb=" N ARG J 42 " --> pdb=" O SER J 38 " (cutoff:3.500A) Processing helix chain 'J' and resid 56 through 67 removed outlier: 4.025A pdb=" N MET J 66 " --> pdb=" O GLY J 62 " (cutoff:3.500A) removed outlier: 5.421A pdb=" N SER J 67 " --> pdb=" O ALA J 63 " (cutoff:3.500A) Processing helix chain 'J' and resid 77 through 82 removed outlier: 3.810A pdb=" N ALA J 81 " --> pdb=" O THR J 77 " (cutoff:3.500A) Processing helix chain 'B' and resid 61 through 66 removed outlier: 4.180A pdb=" N CYS B 65 " --> pdb=" O ASP B 61 " (cutoff:3.500A) Processing helix chain 'B' and resid 74 through 84 removed outlier: 3.504A pdb=" N GLN B 79 " --> pdb=" O VAL B 75 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ALA B 83 " --> pdb=" O GLN B 79 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N ASN B 84 " --> pdb=" O GLU B 80 " (cutoff:3.500A) Processing helix chain 'B' and resid 249 through 256 removed outlier: 4.172A pdb=" N CYS B 253 " --> pdb=" O GLY B 249 " (cutoff:3.500A) removed outlier: 6.232A pdb=" N THR B 254 " --> pdb=" O GLY B 250 " (cutoff:3.500A) removed outlier: 4.980A pdb=" N HIS B 255 " --> pdb=" O ALA B 251 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N ALA B 256 " --> pdb=" O VAL B 252 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 249 through 256' Processing helix chain 'B' and resid 308 through 313 removed outlier: 6.297A pdb=" N THR B 312 " --> pdb=" O HIS B 308 " (cutoff:3.500A) removed outlier: 4.651A 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: 3.794A pdb=" N LEU B 369 " --> pdb=" O LYS B 365 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N VAL B 371 " --> pdb=" O LEU B 367 " (cutoff:3.500A) Processing helix chain 'B' and resid 395 through 422 removed outlier: 3.764A pdb=" N GLN B 399 " --> pdb=" O GLN B 395 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ALA B 401 " --> pdb=" O GLU B 397 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ARG B 402 " --> pdb=" O SER B 398 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ILE B 404 " --> pdb=" O ALA B 400 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU B 410 " --> pdb=" O SER B 406 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N GLN B 413 " --> pdb=" O GLY B 409 " (cutoff:3.500A) removed outlier: 4.158A pdb=" N LYS B 416 " --> pdb=" O ASN B 412 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N GLY B 417 " --> pdb=" O GLN B 413 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N PHE B 421 " --> pdb=" O GLY B 417 " (cutoff:3.500A) Processing helix chain 'B' and resid 437 through 453 removed outlier: 4.686A pdb=" N VAL B 441 " --> pdb=" O PRO B 437 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLY B 450 " --> pdb=" O GLN B 446 " (cutoff:3.500A) Processing helix chain 'B' and resid 461 through 482 removed outlier: 3.746A pdb=" N SER B 466 " --> pdb=" O GLU B 462 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ARG B 474 " --> pdb=" O SER B 470 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N PHE B 478 " --> pdb=" O ARG B 474 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N GLN B 479 " --> pdb=" O GLN B 475 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N GLU B 480 " --> pdb=" O SER B 476 " (cutoff:3.500A) removed outlier: 4.644A pdb=" N GLU B 481 " --> pdb=" O LEU B 477 " (cutoff:3.500A) removed outlier: 4.744A pdb=" N GLY B 482 " --> pdb=" O PHE B 478 " (cutoff:3.500A) Processing helix chain 'B' and resid 483 through 495 removed outlier: 4.286A pdb=" N VAL B 487 " --> pdb=" O MET B 483 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N CYS B 490 " --> pdb=" O LEU B 486 " (cutoff:3.500A) Processing helix chain 'B' and resid 499 through 504 removed outlier: 6.028A pdb=" N PHE B 503 " --> pdb=" O THR B 499 " (cutoff:3.500A) removed outlier: 3.972A 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: 3.777A pdb=" N ALA B 512 " --> pdb=" O GLY B 508 " (cutoff:3.500A) removed outlier: 5.952A pdb=" N GLU B 513 " --> pdb=" O GLU B 509 " (cutoff:3.500A) removed outlier: 5.001A pdb=" N SER B 514 " --> pdb=" O GLU B 510 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N TRP B 515 " --> pdb=" O ALA B 511 " (cutoff:3.500A) removed outlier: 4.888A pdb=" N LYS B 516 " --> pdb=" O ALA B 512 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N GLU B 517 " --> pdb=" O GLU B 513 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N ILE B 518 " --> pdb=" O SER B 514 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N ILE B 530 " --> pdb=" O LEU B 526 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N ARG B 531 " --> pdb=" O ALA B 527 " (cutoff:3.500A) Processing helix chain 'B' and resid 533 through 541 removed outlier: 4.532A pdb=" N CYS B 537 " --> pdb=" O ASN B 533 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ALA B 538 " --> pdb=" O ARG B 534 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N LEU B 539 " --> pdb=" O ALA B 535 " (cutoff:3.500A) removed outlier: 4.653A pdb=" N PHE B 540 " --> pdb=" O ASN B 536 " (cutoff:3.500A) removed outlier: 5.070A pdb=" N SER B 541 " --> pdb=" O CYS B 537 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 533 through 541' Processing helix chain 'B' and resid 543 through 551 removed outlier: 3.585A pdb=" N VAL B 548 " --> pdb=" O LEU B 544 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N SER B 549 " --> pdb=" O ASP B 545 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N LYS B 550 " --> pdb=" O TRP B 546 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N LEU B 551 " --> pdb=" O VAL B 547 " (cutoff:3.500A) Processing helix chain 'B' and resid 558 through 571 removed outlier: 4.318A pdb=" N GLU B 562 " --> pdb=" O SER B 558 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N ILE B 569 " --> pdb=" O TYR B 565 " (cutoff:3.500A) removed outlier: 4.483A pdb=" N GLU B 570 " --> pdb=" O CYS B 566 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N SER B 571 " --> pdb=" O VAL B 567 " (cutoff:3.500A) Processing helix chain 'B' and resid 572 through 578 removed outlier: 3.663A pdb=" N ILE B 577 " --> pdb=" O GLU B 573 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N ILE B 578 " --> pdb=" O VAL B 574 " (cutoff:3.500A) Processing helix chain 'B' and resid 579 through 593 removed outlier: 6.746A pdb=" N ILE B 583 " --> pdb=" O GLN B 579 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LYS B 584 " --> pdb=" O GLU B 580 " (cutoff:3.500A) Processing helix chain 'B' and resid 596 through 609 removed outlier: 4.282A pdb=" N LEU B 600 " --> pdb=" O ASN B 596 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LEU B 603 " --> pdb=" O VAL B 599 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N CYS B 607 " --> pdb=" O LEU B 603 " (cutoff:3.500A) removed outlier: 4.402A pdb=" N VAL B 608 " --> pdb=" O CYS B 604 " (cutoff:3.500A) removed outlier: 4.881A pdb=" N CYS B 609 " --> pdb=" O SER B 605 " (cutoff:3.500A) Processing helix chain 'B' and resid 614 through 625 removed outlier: 3.909A pdb=" N GLN B 618 " --> pdb=" O VAL B 614 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N THR B 622 " --> pdb=" O GLN B 618 " (cutoff:3.500A) Processing helix chain 'B' and resid 865 through 890 removed outlier: 3.606A pdb=" N ILE B 870 " --> pdb=" O HIS B 866 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N GLU B 872 " --> pdb=" O GLU B 868 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N LYS B 873 " --> pdb=" O ARG B 869 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N LEU B 884 " --> pdb=" O GLU B 880 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N ARG B 886 " --> pdb=" O TRP B 882 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLN B 889 " --> pdb=" O THR B 885 " (cutoff:3.500A) Processing helix chain 'B' and resid 914 through 936 removed outlier: 4.141A pdb=" N ASN B 919 " --> pdb=" O GLU B 915 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N GLU B 927 " --> pdb=" O GLN B 923 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N THR B 928 " --> pdb=" O MET B 924 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N ALA B 934 " --> pdb=" O LYS B 930 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N LEU B 935 " --> pdb=" O THR B 931 " (cutoff:3.500A) removed outlier: 5.555A pdb=" N GLY B 936 " --> pdb=" O LEU B 932 " (cutoff:3.500A) Processing helix chain 'B' and resid 944 through 950 removed outlier: 4.681A pdb=" N ASP B 948 " --> pdb=" O GLU B 944 " (cutoff:3.500A) Processing helix chain 'B' and resid 956 through 961 removed outlier: 3.803A pdb=" N MET B 960 " --> pdb=" O PRO B 956 " (cutoff:3.500A) removed outlier: 5.487A 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: 5.593A pdb=" N THR B 983 " --> pdb=" O PRO B 979 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N LEU B 984 " --> pdb=" O ALA B 980 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N ASP B 986 " --> pdb=" O THR B 982 " (cutoff:3.500A) Processing helix chain 'B' and resid 1028 through 1050 removed outlier: 3.644A pdb=" N LYS B1032 " --> pdb=" O ASP B1028 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N LEU B1039 " --> pdb=" O ASN B1035 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N GLN B1041 " --> pdb=" O ASP B1037 " (cutoff:3.500A) removed outlier: 4.634A pdb=" N ALA B1042 " --> pdb=" O SER B1038 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N VAL B1043 " --> pdb=" O LEU B1039 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N ARG B1044 " --> pdb=" O CYS B1040 " (cutoff:3.500A) removed outlier: 4.320A pdb=" N THR B1045 " --> pdb=" O GLN B1041 " (cutoff:3.500A) Processing helix chain 'B' and resid 1574 through 1580 removed outlier: 4.144A pdb=" N ALA B1578 " --> pdb=" O PRO B1574 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N MET B1579 " --> pdb=" O LEU B1575 " (cutoff:3.500A) removed outlier: 3.815A 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 1652 through 1657 removed outlier: 3.820A pdb=" N LEU B1657 " --> pdb=" O LEU B1653 " (cutoff:3.500A) Processing helix chain 'B' and resid 1658 through 1675 removed outlier: 3.727A pdb=" N TYR B1670 " --> pdb=" O THR B1666 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N ARG B1671 " --> pdb=" O LEU B1667 " (cutoff:3.500A) Processing helix chain 'B' and resid 1678 through 1690 removed outlier: 3.761A pdb=" N ALA B1684 " --> pdb=" O ARG B1680 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N CYS B1686 " --> pdb=" O ALA B1682 " (cutoff:3.500A) removed outlier: 4.494A pdb=" N SER B1687 " --> pdb=" O HIS B1683 " (cutoff:3.500A) removed outlier: 5.134A pdb=" N HIS B1688 " --> pdb=" O ALA B1684 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N VAL B1689 " --> pdb=" O LEU B1685 " (cutoff:3.500A) Processing helix chain 'B' and resid 1691 through 1701 removed outlier: 4.024A pdb=" N LEU B1695 " --> pdb=" O GLN B1691 " (cutoff:3.500A) removed outlier: 4.201A pdb=" N LEU B1698 " --> pdb=" O LEU B1694 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N GLU B1699 " --> pdb=" O LEU B1695 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ASP B1700 " --> pdb=" O HIS B1696 " (cutoff:3.500A) removed outlier: 6.162A pdb=" N ALA B1701 " --> pdb=" O ALA B1697 " (cutoff:3.500A) Processing helix chain 'B' and resid 1707 through 1724 removed outlier: 4.043A pdb=" N TYR B1711 " --> pdb=" O LEU B1707 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N TYR B1712 " --> pdb=" O ARG B1708 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N ASP B1713 " --> pdb=" O ALA B1709 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N LEU B1714 " --> pdb=" O GLY B1710 " (cutoff:3.500A) removed outlier: 4.551A pdb=" N ILE B1716 " --> pdb=" O TYR B1712 " (cutoff:3.500A) removed outlier: 5.492A pdb=" N GLU B1721 " --> pdb=" O SER B1717 " (cutoff:3.500A) removed outlier: 6.446A pdb=" N SER B1722 " --> pdb=" O ILE B1718 " (cutoff:3.500A) removed outlier: 4.839A pdb=" N ALA B1723 " --> pdb=" O HIS B1719 " (cutoff:3.500A) Processing helix chain 'B' and resid 1725 through 1732 removed outlier: 3.950A pdb=" N MET B1730 " --> pdb=" O SER B1726 " (cutoff:3.500A) removed outlier: 4.457A pdb=" N SER B1732 " --> pdb=" O ARG B1728 " (cutoff:3.500A) Processing helix chain 'B' and resid 1739 through 1745 removed outlier: 4.460A pdb=" N ILE B1745 " --> pdb=" O GLU B1741 " (cutoff:3.500A) Processing helix chain 'B' and resid 1754 through 1759 removed outlier: 3.881A pdb=" N ARG B1759 " --> pdb=" O GLY B1755 " (cutoff:3.500A) Processing helix chain 'B' and resid 1803 through 1825 removed outlier: 3.704A pdb=" N ARG B1813 " --> pdb=" O ASP B1809 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N MET B1814 " --> pdb=" O LYS B1810 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LEU B1815 " --> pdb=" O ALA B1811 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N GLY B1816 " --> pdb=" O LEU B1812 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N GLU B1817 " --> pdb=" O ARG B1813 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N GLN B1824 " --> pdb=" O ARG B1820 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N HIS B1825 " --> pdb=" O ASP B1821 " (cutoff:3.500A) Processing helix chain 'B' and resid 1833 through 1852 removed outlier: 3.516A pdb=" N VAL B1839 " --> pdb=" O GLU B1835 " (cutoff:3.500A) Proline residue: B1840 - end of helix removed outlier: 4.534A pdb=" N LYS B1843 " --> pdb=" O VAL B1839 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLY B1852 " --> pdb=" O LEU B1848 " (cutoff:3.500A) Processing helix chain 'B' and resid 1855 through 1867 removed outlier: 3.648A pdb=" N LYS B1864 " --> pdb=" O LYS B1860 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N MET B1865 " --> pdb=" O GLN B1861 " (cutoff:3.500A) removed outlier: 5.102A pdb=" N ILE B1866 " --> pdb=" O ILE B1862 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N GLU B1867 " --> pdb=" O LEU B1863 " (cutoff:3.500A) Processing helix chain 'B' and resid 1933 through 1982 removed outlier: 4.472A pdb=" N LEU B1937 " --> pdb=" O GLU B1933 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N GLN B1938 " --> pdb=" O SER B1934 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N TYR B1945 " --> pdb=" O ASN B1941 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N PHE B1946 " --> pdb=" O LEU B1942 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N GLU B1963 " --> pdb=" O ALA B1959 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N ARG B1964 " --> pdb=" O ALA B1960 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N VAL B1966 " --> pdb=" O ALA B1962 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N LYS B1968 " --> pdb=" O ARG B1964 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ASN B1972 " --> pdb=" O LYS B1968 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N ALA B1978 " --> pdb=" O ARG B1974 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N LEU B1979 " --> pdb=" O SER B1975 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N LEU B1980 " --> pdb=" O ARG B1976 " (cutoff:3.500A) Processing helix chain 'B' and resid 1987 through 2000 removed outlier: 3.560A pdb=" N ARG B1994 " --> pdb=" O GLU B1990 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N THR B1995 " --> pdb=" O THR B1991 " (cutoff:3.500A) removed outlier: 4.607A pdb=" N ARG B1996 " --> pdb=" O ALA B1992 " (cutoff:3.500A) removed outlier: 4.920A pdb=" N GLU B1997 " --> pdb=" O ARG B1993 " (cutoff:3.500A) removed outlier: 4.210A pdb=" N PHE B1998 " --> pdb=" O ARG B1994 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N SER B2000 " --> pdb=" O ARG B1996 " (cutoff:3.500A) Processing helix chain 'B' and resid 2001 through 2015 removed outlier: 3.761A pdb=" N HIS B2011 " --> pdb=" O ASN B2007 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N PHE B2012 " --> pdb=" O MET B2008 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N LYS B2013 " --> pdb=" O LEU B2009 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N GLU B2015 " --> pdb=" O HIS B2011 " (cutoff:3.500A) Processing helix chain 'B' and resid 2024 through 2043 removed outlier: 3.888A pdb=" N ARG B2028 " --> pdb=" O PRO B2024 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N GLN B2029 " --> pdb=" O GLU B2025 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N ASP B2030 " --> pdb=" O ASP B2026 " (cutoff:3.500A) removed outlier: 4.315A pdb=" N LEU B2031 " --> pdb=" O ILE B2027 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N GLN B2032 " --> pdb=" O ARG B2028 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N GLY B2043 " --> pdb=" O LEU B2039 " (cutoff:3.500A) Processing helix chain 'B' and resid 2093 through 2109 removed outlier: 3.510A pdb=" N SER B2099 " --> pdb=" O GLN B2095 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N VAL B2103 " --> pdb=" O SER B2099 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ARG B2104 " --> pdb=" O HIS B2100 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ALA B2106 " --> pdb=" O VAL B2102 " (cutoff:3.500A) removed outlier: 4.245A pdb=" N ASP B2109 " --> pdb=" O TRP B2105 " (cutoff:3.500A) Processing helix chain 'B' and resid 2113 through 2130 removed outlier: 3.926A pdb=" N VAL B2117 " --> pdb=" O SER B2113 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N ARG B2126 " --> pdb=" O SER B2122 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLN B2127 " --> pdb=" O LEU B2123 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N TYR B2128 " --> pdb=" O LEU B2124 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N GLY B2130 " --> pdb=" O ARG B2126 " (cutoff:3.500A) Processing helix chain 'B' and resid 2131 through 2138 Processing helix chain 'B' and resid 2148 through 2169 removed outlier: 3.608A pdb=" N THR B2152 " --> pdb=" O SER B2148 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N GLY B2160 " --> pdb=" O LEU B2156 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N GLN B2161 " --> pdb=" O GLU B2157 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ILE B2162 " --> pdb=" O CYS B2158 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N ILE B2167 " --> pdb=" O ARG B2163 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N VAL B2168 " --> pdb=" O SER B2164 " (cutoff:3.500A) removed outlier: 5.859A pdb=" N GLN B2169 " --> pdb=" O LEU B2165 " (cutoff:3.500A) Processing helix chain 'B' and resid 2171 through 2189 removed outlier: 3.893A pdb=" N ASN B2187 " --> pdb=" O GLY B2183 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N ASN B2188 " --> pdb=" O ASN B2184 " (cutoff:3.500A) removed outlier: 5.800A 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: 3.525A pdb=" N GLY B2202 " --> pdb=" O MET B2198 " (cutoff:3.500A) Processing helix chain 'B' and resid 2203 through 2216 removed outlier: 3.892A pdb=" N ASN B2213 " --> pdb=" O GLU B2209 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N VAL B2214 " --> pdb=" O VAL B2210 " (cutoff:3.500A) Processing helix chain 'B' and resid 2225 through 2243 removed outlier: 3.873A pdb=" N VAL B2229 " --> pdb=" O PHE B2225 " (cutoff:3.500A) removed outlier: 6.132A pdb=" N THR B2230 " --> pdb=" O PRO B2226 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N SER B2231 " --> pdb=" O LYS B2227 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N TYR B2238 " --> pdb=" O ARG B2234 " (cutoff:3.500A) removed outlier: 5.113A pdb=" N SER B2243 " --> pdb=" O PHE B2239 " (cutoff:3.500A) Processing helix chain 'B' and resid 2244 through 2255 removed outlier: 4.613A pdb=" N ARG B2248 " --> pdb=" O ARG B2244 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ASP B2252 " --> pdb=" O ARG B2248 " (cutoff:3.500A) removed outlier: 4.603A pdb=" N HIS B2253 " --> pdb=" O SER B2249 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N LEU B2254 " --> pdb=" O MET B2250 " (cutoff:3.500A) removed outlier: 5.366A pdb=" N SER B2255 " --> pdb=" O PHE B2251 " (cutoff:3.500A) Processing helix chain 'B' and resid 2256 through 2265 removed outlier: 3.895A pdb=" N ASN B2260 " --> pdb=" O TYR B2256 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N GLY B2262 " --> pdb=" O LEU B2258 " (cutoff:3.500A) removed outlier: 4.967A pdb=" N ILE B2263 " --> pdb=" O GLU B2259 " (cutoff:3.500A) removed outlier: 4.514A pdb=" N GLY B2264 " --> pdb=" O ASN B2260 " (cutoff:3.500A) removed outlier: 4.840A pdb=" N LEU B2265 " --> pdb=" O SER B2261 " (cutoff:3.500A) Processing helix chain 'B' and resid 2271 through 2282 removed outlier: 3.914A pdb=" N VAL B2280 " --> pdb=" O ALA B2276 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N ILE B2281 " --> pdb=" O ALA B2277 " (cutoff:3.500A) removed outlier: 4.957A pdb=" N ASP B2282 " --> pdb=" O ALA B2278 " (cutoff:3.500A) Processing helix chain 'B' and resid 2284 through 2290 removed outlier: 5.258A pdb=" N LEU B2288 " --> pdb=" O ASN B2284 " (cutoff:3.500A) removed outlier: 4.223A pdb=" N ALA B2289 " --> pdb=" O GLU B2285 " (cutoff:3.500A) Processing helix chain 'B' and resid 2291 through 2308 removed outlier: 5.954A pdb=" N LEU B2295 " --> pdb=" O GLN B2291 " (cutoff:3.500A) removed outlier: 4.483A pdb=" N GLU B2296 " --> pdb=" O GLU B2292 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N LYS B2297 " --> pdb=" O GLN B2293 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N VAL B2299 " --> pdb=" O LEU B2295 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N SER B2300 " --> pdb=" O GLU B2296 " (cutoff:3.500A) Processing helix chain 'B' and resid 2310 through 2317 removed outlier: 3.964A pdb=" N ALA B2315 " --> pdb=" O PRO B2311 " (cutoff:3.500A) removed outlier: 5.029A pdb=" N LYS B2316 " --> pdb=" O MET B2312 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N GLY B2317 " --> pdb=" O LEU B2313 " (cutoff:3.500A) Processing helix chain 'B' and resid 2324 through 2340 removed outlier: 4.017A pdb=" N GLU B2329 " --> pdb=" O PRO B2325 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N LEU B2332 " --> pdb=" O GLY B2328 " (cutoff:3.500A) removed outlier: 5.015A pdb=" N ASP B2333 " --> pdb=" O GLU B2329 " (cutoff:3.500A) removed outlier: 5.357A pdb=" N PHE B2334 " --> pdb=" O ARG B2330 " (cutoff:3.500A) removed outlier: 6.184A pdb=" N LEU B2335 " --> pdb=" O TYR B2331 " (cutoff:3.500A) removed outlier: 4.381A pdb=" N VAL B2339 " --> pdb=" O LEU B2335 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N PHE B2340 " --> pdb=" O ARG B2336 " (cutoff:3.500A) Processing helix chain 'B' and resid 2346 through 2361 removed outlier: 5.027A pdb=" N VAL B2352 " --> pdb=" O GLU B2348 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N VAL B2353 " --> pdb=" O ASN B2349 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N LEU B2356 " --> pdb=" O VAL B2352 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N ARG B2359 " --> pdb=" O ARG B2355 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N LYS B2360 " --> pdb=" O LEU B2356 " (cutoff:3.500A) Proline residue: B2361 - end of helix Processing helix chain 'B' and resid 2365 through 2370 Processing helix chain 'B' and resid 2375 through 2390 removed outlier: 3.740A pdb=" N ILE B2380 " --> pdb=" O LEU B2376 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N ARG B2385 " --> pdb=" O GLU B2381 " (cutoff:3.500A) Proline residue: B2390 - end of helix Processing helix chain 'B' and resid 2417 through 2437 removed outlier: 4.200A pdb=" N ALA B2421 " --> pdb=" O HIS B2417 " (cutoff:3.500A) Processing helix chain 'B' and resid 2440 through 2447 removed outlier: 3.994A pdb=" N ALA B2445 " --> pdb=" O HIS B2441 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N GLY B2446 " --> pdb=" O LEU B2442 " (cutoff:3.500A) removed outlier: 4.217A pdb=" N LYS B2447 " --> pdb=" O ILE B2443 " (cutoff:3.500A) Processing helix chain 'B' and resid 2448 through 2462 removed outlier: 3.911A pdb=" N ARG B2452 " --> pdb=" O GLY B2448 " (cutoff:3.500A) removed outlier: 4.082A 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: 6.249A pdb=" N VAL B2467 " --> pdb=" O LEU B2463 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N GLY B2468 " --> pdb=" O ASP B2464 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LEU B2472 " --> pdb=" O GLY B2468 " (cutoff:3.500A) Proline residue: B2473 - end of helix Processing helix chain 'B' and resid 2748 through 2774 removed outlier: 3.558A pdb=" N ASP B2752 " --> pdb=" O PRO B2748 " (cutoff:3.500A) removed outlier: 4.139A pdb=" N SER B2753 " --> pdb=" O GLU B2749 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N PHE B2754 " --> pdb=" O LYS B2750 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N HIS B2763 " --> pdb=" O ALA B2759 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N PHE B2768 " --> pdb=" O GLU B2764 " (cutoff:3.500A) Processing helix chain 'B' and resid 2798 through 2807 removed outlier: 3.732A pdb=" N LYS B2802 " --> pdb=" O SER B2798 " (cutoff:3.500A) removed outlier: 4.682A pdb=" N GLU B2803 " --> pdb=" O GLU B2799 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ILE B2804 " --> pdb=" O LYS B2800 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N TYR B2805 " --> pdb=" O ASP B2801 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N TRP B2807 " --> pdb=" O GLU B2803 " (cutoff:3.500A) Processing helix chain 'B' and resid 2808 through 2820 removed outlier: 5.178A pdb=" N SER B2812 " --> pdb=" O PRO B2808 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N ALA B2815 " --> pdb=" O GLU B2811 " (cutoff:3.500A) Processing helix chain 'B' and resid 2868 through 2898 removed outlier: 4.299A pdb=" N MET B2874 " --> pdb=" O GLU B2870 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N ALA B2875 " --> pdb=" O LEU B2871 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLU B2880 " --> pdb=" O GLU B2876 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N TRP B2886 " --> pdb=" O TYR B2882 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N ALA B2896 " --> pdb=" O GLN B2892 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N LYS B2897 " --> pdb=" O GLU B2893 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N GLY B2898 " --> pdb=" O LEU B2894 " (cutoff:3.500A) Processing helix chain 'B' and resid 2912 through 2934 removed outlier: 3.746A pdb=" N LYS B2916 " --> pdb=" O THR B2912 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ALA B2917 " --> pdb=" O ALA B2913 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ARG B2918 " --> pdb=" O LYS B2914 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N ASP B2919 " --> pdb=" O GLU B2915 " (cutoff:3.500A) removed outlier: 5.165A pdb=" N ARG B2920 " --> pdb=" O LYS B2916 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N GLU B2921 " --> pdb=" O ALA B2917 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N LEU B2926 " --> pdb=" O LYS B2922 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N MET B2932 " --> pdb=" O LYS B2928 " (cutoff:3.500A) removed outlier: 4.847A pdb=" N ASN B2933 " --> pdb=" O PHE B2929 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N GLY B2934 " --> pdb=" O LEU B2930 " (cutoff:3.500A) Processing helix chain 'B' and resid 3645 through 3657 removed outlier: 3.542A pdb=" N GLU B3655 " --> pdb=" O ASN B3651 " (cutoff:3.500A) Processing helix chain 'B' and resid 3667 through 3683 removed outlier: 4.425A pdb=" N ASP B3671 " --> pdb=" O HIS B3667 " (cutoff:3.500A) removed outlier: 4.777A pdb=" N ARG B3672 " --> pdb=" O SER B3668 " (cutoff:3.500A) removed outlier: 4.329A pdb=" N MET B3673 " --> pdb=" O PHE B3669 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N ILE B3674 " --> pdb=" O GLU B3670 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ASP B3675 " --> pdb=" O ASP B3671 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N ASP B3676 " --> pdb=" O ARG B3672 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N LEU B3677 " --> pdb=" O MET B3673 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N SER B3678 " --> pdb=" O ILE B3674 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N ALA B3680 " --> pdb=" O ASP B3676 " (cutoff:3.500A) removed outlier: 5.321A pdb=" N GLY B3681 " --> pdb=" O LEU B3677 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N GLU B3682 " --> pdb=" O SER B3678 " (cutoff:3.500A) removed outlier: 4.791A pdb=" N GLN B3683 " --> pdb=" O LYS B3679 " (cutoff:3.500A) Processing helix chain 'B' and resid 3696 through 3712 removed outlier: 3.540A pdb=" N LEU B3701 " --> pdb=" O PRO B3697 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N VAL B3702 " --> pdb=" O LEU B3698 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N LEU B3710 " --> pdb=" O SER B3706 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N THR B3711 " --> pdb=" O ARG B3707 " (cutoff:3.500A) removed outlier: 5.764A pdb=" N GLU B3712 " --> pdb=" O THR B3708 " (cutoff:3.500A) Processing helix chain 'B' and resid 3719 through 3741 removed outlier: 3.557A pdb=" N MET B3723 " --> pdb=" O ASP B3719 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ALA B3724 " --> pdb=" O TYR B3720 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N TYR B3725 " --> pdb=" O LEU B3721 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N CYS B3733 " --> pdb=" O MET B3729 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N HIS B3734 " --> pdb=" O ALA B3730 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N LEU B3735 " --> pdb=" O LYS B3731 " (cutoff:3.500A) removed outlier: 4.929A pdb=" N GLU B3736 " --> pdb=" O SER B3732 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N GLU B3737 " --> pdb=" O CYS B3733 " (cutoff:3.500A) removed outlier: 5.076A pdb=" N GLY B3739 " --> pdb=" O LEU B3735 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N GLU B3740 " --> pdb=" O GLU B3736 " (cutoff:3.500A) Processing helix chain 'B' and resid 3752 through 3776 removed outlier: 3.588A pdb=" N TYR B3765 " --> pdb=" O GLN B3761 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N GLN B3766 " --> pdb=" O ARG B3762 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLN B3767 " --> pdb=" O LEU B3763 " (cutoff:3.500A) removed outlier: 4.193A pdb=" N SER B3768 " --> pdb=" O LEU B3764 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N HIS B3771 " --> pdb=" O GLN B3767 " (cutoff:3.500A) removed outlier: 4.851A pdb=" N THR B3772 " --> pdb=" O SER B3768 " (cutoff:3.500A) removed outlier: 8.800A pdb=" N ARG B3773 " --> pdb=" O ARG B3769 " (cutoff:3.500A) removed outlier: 4.850A pdb=" N GLY B3774 " --> pdb=" O LEU B3770 " (cutoff:3.500A) Processing helix chain 'B' and resid 3777 through 3787 removed outlier: 3.625A pdb=" N GLN B3781 " --> pdb=" O GLU B3777 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N ILE B3783 " --> pdb=" O VAL B3779 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N CYS B3786 " --> pdb=" O MET B3782 " (cutoff:3.500A) removed outlier: 5.211A pdb=" N LYS B3787 " --> pdb=" O ILE B3783 " (cutoff:3.500A) Processing helix chain 'B' and resid 3791 through 3806 removed outlier: 3.865A pdb=" N LYS B3799 " --> pdb=" O SER B3795 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N LEU B3800 " --> pdb=" O SER B3796 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N SER B3803 " --> pdb=" O LYS B3799 " (cutoff:3.500A) Processing helix chain 'B' and resid 3809 through 3824 Processing helix chain 'B' and resid 3826 through 3839 removed outlier: 6.920A pdb=" N GLN B3830 " --> pdb=" O VAL B3826 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N SER B3831 " --> pdb=" O GLY B3827 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N CYS B3839 " --> pdb=" O LEU B3835 " (cutoff:3.500A) Processing helix chain 'B' and resid 3843 through 3857 removed outlier: 3.728A pdb=" N LYS B3852 " --> pdb=" O GLU B3848 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N GLY B3855 " --> pdb=" O ASN B3851 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N GLY B3857 " --> pdb=" O ALA B3853 " (cutoff:3.500A) Processing helix chain 'B' and resid 3863 through 3869 removed outlier: 5.306A pdb=" N ASN B3867 " --> pdb=" O GLY B3863 " (cutoff:3.500A) removed outlier: 5.118A pdb=" N ARG B3868 " --> pdb=" O THR B3864 " (cutoff:3.500A) removed outlier: 5.680A pdb=" N GLN B3869 " --> pdb=" O VAL B3865 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 3863 through 3869' Processing helix chain 'B' and resid 3880 through 3893 removed outlier: 3.664A pdb=" N PHE B3885 " --> pdb=" O THR B3881 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N CYS B3892 " --> pdb=" O LEU B3888 " (cutoff:3.500A) Processing helix chain 'B' and resid 3896 through 3905 removed outlier: 5.801A pdb=" N GLN B3900 " --> pdb=" O ASN B3896 " (cutoff:3.500A) removed outlier: 4.621A pdb=" N ASN B3901 " --> pdb=" O ASN B3897 " (cutoff:3.500A) Processing helix chain 'B' and resid 3914 through 3939 removed outlier: 3.684A pdb=" N SER B3929 " --> pdb=" O ARG B3925 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N PHE B3933 " --> pdb=" O SER B3929 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N TRP B3935 " --> pdb=" O SER B3931 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N TYR B3936 " --> pdb=" O ASP B3932 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N TYR B3937 " --> pdb=" O PHE B3933 " (cutoff:3.500A) removed outlier: 4.608A pdb=" N GLY B3939 " --> pdb=" O TRP B3935 " (cutoff:3.500A) Processing helix chain 'B' and resid 3944 through 3970 removed outlier: 3.813A pdb=" N PHE B3951 " --> pdb=" O GLY B3947 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N LYS B3953 " --> pdb=" O ARG B3949 " (cutoff:3.500A) removed outlier: 4.873A pdb=" N ALA B3954 " --> pdb=" O ASN B3950 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLN B3960 " --> pdb=" O SER B3956 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N TYR B3968 " --> pdb=" O SER B3964 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N ILE B3969 " --> pdb=" O LEU B3965 " (cutoff:3.500A) Processing helix chain 'B' and resid 3973 through 3984 removed outlier: 3.560A pdb=" N ALA B3981 " --> pdb=" O GLN B3977 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N ARG B3984 " --> pdb=" O LEU B3980 " (cutoff:3.500A) Processing helix chain 'B' and resid 3985 through 4005 removed outlier: 3.551A pdb=" N VAL B3990 " --> pdb=" O TRP B3986 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N GLY B3991 " --> pdb=" O ASP B3987 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N PHE B3992 " --> pdb=" O ALA B3988 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N LEU B3993 " --> pdb=" O VAL B3989 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N HIS B3998 " --> pdb=" O HIS B3994 " (cutoff:3.500A) removed outlier: 4.329A pdb=" N MET B4000 " --> pdb=" O PHE B3996 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N MET B4001 " --> pdb=" O ALA B3997 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N ALA B4004 " --> pdb=" O MET B4000 " (cutoff:3.500A) removed outlier: 4.657A pdb=" N GLN B4005 " --> pdb=" O MET B4001 " (cutoff:3.500A) Processing helix chain 'B' and resid 4009 through 4032 removed outlier: 3.743A pdb=" N MET B4026 " --> pdb=" O ASP B4022 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N LEU B4027 " --> pdb=" O MET B4023 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N LEU B4031 " --> pdb=" O LEU B4027 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N GLU B4032 " --> pdb=" O LEU B4028 " (cutoff:3.500A) Processing helix chain 'B' and resid 4038 through 4052 removed outlier: 6.136A pdb=" N ARG B4042 " --> pdb=" O GLY B4038 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N GLN B4043 " --> pdb=" O MET B4039 " (cutoff:3.500A) Processing helix chain 'B' and resid 4053 through 4072 removed outlier: 3.944A pdb=" N PHE B4065 " --> pdb=" O PHE B4061 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N LYS B4067 " --> pdb=" O ASP B4063 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N LYS B4069 " --> pdb=" O PHE B4065 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ASP B4070 " --> pdb=" O LEU B4066 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N VAL B4072 " --> pdb=" O LEU B4068 " (cutoff:3.500A) Processing helix chain 'B' and resid 4074 through 4082 removed outlier: 5.158A pdb=" N TYR B4080 " --> pdb=" O ALA B4076 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N VAL B4081 " --> pdb=" O PHE B4077 " (cutoff:3.500A) removed outlier: 6.323A pdb=" N THR B4082 " --> pdb=" O GLN B4078 " (cutoff:3.500A) Processing helix chain 'B' and resid 4089 through 4101 removed outlier: 4.248A pdb=" N PHE B4093 " --> pdb=" O SER B4089 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N MET B4097 " --> pdb=" O PHE B4093 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N ASP B4098 " --> pdb=" O GLN B4094 " (cutoff:3.500A) removed outlier: 4.883A pdb=" N LYS B4101 " --> pdb=" O MET B4097 " (cutoff:3.500A) Processing helix chain 'B' and resid 4104 through 4116 removed outlier: 4.802A pdb=" N GLU B4116 " --> pdb=" O LEU B4112 " (cutoff:3.500A) Processing helix chain 'B' and resid 4124 through 4134 removed outlier: 3.518A pdb=" N ALA B4129 " --> pdb=" O PHE B4125 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N ASN B4130 " --> pdb=" O GLU B4126 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N PHE B4132 " --> pdb=" O PHE B4128 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N GLN B4133 " --> pdb=" O ALA B4129 " (cutoff:3.500A) removed outlier: 4.279A pdb=" N GLU B4134 " --> pdb=" O ASN B4130 " (cutoff:3.500A) Processing helix chain 'B' and resid 4135 through 4154 removed outlier: 4.521A pdb=" N ILE B4139 " --> pdb=" O PRO B4135 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N GLY B4140 " --> pdb=" O ALA B4136 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N LEU B4146 " --> pdb=" O ASN B4142 " (cutoff:3.500A) Processing helix chain 'B' and resid 4157 through 4168 removed outlier: 3.646A pdb=" N PHE B4163 " --> pdb=" O ARG B4159 " (cutoff:3.500A) Processing helix chain 'B' and resid 4169 through 4175 removed outlier: 3.532A pdb=" N TYR B4173 " --> pdb=" O SER B4169 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N PHE B4174 " --> pdb=" O ILE B4170 " (cutoff:3.500A) Processing helix chain 'B' and resid 4198 through 4207 removed outlier: 3.572A pdb=" N TRP B4205 " --> pdb=" O ASN B4201 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLU B4206 " --> pdb=" O ARG B4202 " (cutoff:3.500A) removed outlier: 4.447A pdb=" N MET B4207 " --> pdb=" O ALA B4203 " (cutoff:3.500A) Processing helix chain 'B' and resid 4208 through 4225 removed outlier: 3.812A pdb=" N SER B4213 " --> pdb=" O GLN B4209 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N PHE B4219 " --> pdb=" O ARG B4215 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ASP B4220 " --> pdb=" O GLN B4216 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N VAL B4222 " --> pdb=" O ILE B4218 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N ASN B4223 " --> pdb=" O PHE B4219 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLY B4225 " --> pdb=" O VAL B4221 " (cutoff:3.500A) Processing helix chain 'B' and resid 4227 through 4252 removed outlier: 4.480A pdb=" N MET B4231 " --> pdb=" O GLU B4227 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N PHE B4234 " --> pdb=" O LYS B4230 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N VAL B4235 " --> pdb=" O MET B4231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ILE B4242 " --> pdb=" O CYS B4238 " (cutoff:3.500A) removed outlier: 4.354A pdb=" N PHE B4243 " --> pdb=" O GLU B4239 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N GLU B4244 " --> pdb=" O ASP B4240 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ALA B4249 " --> pdb=" O MET B4245 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N GLN B4250 " --> pdb=" O GLN B4246 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N ILE B4251 " --> pdb=" O ILE B4247 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N SER B4252 " --> pdb=" O ALA B4248 " (cutoff:3.500A) Processing helix chain 'B' and resid 4542 through 4559 removed outlier: 3.521A pdb=" N VAL B4546 " --> pdb=" O GLY B4542 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LYS B4550 " --> pdb=" O VAL B4546 " (cutoff:3.500A) removed outlier: 4.248A pdb=" N ASN B4558 " --> pdb=" O TYR B4554 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N PHE B4559 " --> pdb=" O LEU B4555 " (cutoff:3.500A) Processing helix chain 'B' and resid 4560 through 4580 removed outlier: 3.572A pdb=" N PHE B4571 " --> pdb=" O LEU B4567 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N ALA B4572 " --> pdb=" O PHE B4568 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N LEU B4577 " --> pdb=" O ILE B4573 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N LEU B4578 " --> pdb=" O ASN B4574 " (cutoff:3.500A) removed outlier: 4.935A pdb=" N PHE B4579 " --> pdb=" O PHE B4575 " (cutoff:3.500A) removed outlier: 5.134A pdb=" N TYR B4580 " --> pdb=" O ILE B4576 " (cutoff:3.500A) Processing helix chain 'B' and resid 4640 through 4683 removed outlier: 4.587A pdb=" N TRP B4644 " --> pdb=" O GLU B4640 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N LEU B4648 " --> pdb=" O TRP B4644 " (cutoff:3.500A) removed outlier: 4.443A pdb=" N LEU B4649 " --> pdb=" O CYS B4645 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N ILE B4659 " --> pdb=" O PHE B4655 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N VAL B4666 " --> pdb=" O ASN B4662 " (cutoff:3.500A) Proline residue: B4667 - end of helix removed outlier: 3.568A pdb=" N ARG B4673 " --> pdb=" O VAL B4669 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ALA B4678 " --> pdb=" O GLU B4674 " (cutoff:3.500A) Processing helix chain 'B' and resid 4696 through 4709 removed outlier: 3.564A pdb=" N GLN B4700 " --> pdb=" O ASP B4696 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N ASP B4702 " --> pdb=" O LYS B4698 " (cutoff:3.500A) removed outlier: 4.703A pdb=" N ARG B4703 " --> pdb=" O GLY B4699 " (cutoff:3.500A) removed outlier: 5.120A pdb=" N LEU B4704 " --> pdb=" O GLN B4700 " (cutoff:3.500A) removed outlier: 4.615A pdb=" N VAL B4705 " --> pdb=" O TRP B4701 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N LEU B4706 " --> pdb=" O ASP B4702 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N ASN B4707 " --> pdb=" O ARG B4703 " (cutoff:3.500A) removed outlier: 5.033A pdb=" N THR B4708 " --> pdb=" O LEU B4704 " (cutoff:3.500A) Proline residue: B4709 - end of helix Processing helix chain 'B' and resid 4719 through 4728 removed outlier: 3.634A pdb=" N LYS B4723 " --> pdb=" O PHE B4719 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N LEU B4725 " --> pdb=" O LYS B4721 " (cutoff:3.500A) Processing helix chain 'B' and resid 4733 through 4742 removed outlier: 5.135A pdb=" N GLY B4742 " --> pdb=" O ALA B4738 " (cutoff:3.500A) Processing helix chain 'B' and resid 4745 through 4755 removed outlier: 5.436A pdb=" N THR B4751 " --> pdb=" O SER B4747 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N ALA B4752 " --> pdb=" O LEU B4748 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N HIS B4753 " --> pdb=" O GLU B4749 " (cutoff:3.500A) removed outlier: 4.714A pdb=" N ASN B4754 " --> pdb=" O ILE B4750 " (cutoff:3.500A) removed outlier: 4.451A pdb=" N GLU B4755 " --> pdb=" O THR B4751 " (cutoff:3.500A) Processing helix chain 'B' and resid 4772 through 4787 removed outlier: 3.669A pdb=" N THR B4785 " --> pdb=" O GLY B4781 " (cutoff:3.500A) removed outlier: 5.574A pdb=" N ASN B4787 " --> pdb=" O ILE B4783 " (cutoff:3.500A) Processing helix chain 'B' and resid 4788 through 4803 removed outlier: 3.680A pdb=" N MET B4796 " --> pdb=" O LEU B4792 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N VAL B4797 " --> pdb=" O GLY B4793 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N SER B4799 " --> pdb=" O TYR B4795 " (cutoff:3.500A) Processing helix chain 'B' and resid 4807 through 4821 removed outlier: 4.627A pdb=" N ALA B4811 " --> pdb=" O PHE B4807 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N HIS B4812 " --> pdb=" O PHE B4808 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N LEU B4813 " --> pdb=" O PHE B4809 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N LEU B4814 " --> pdb=" O ALA B4810 " (cutoff:3.500A) removed outlier: 4.628A pdb=" N ASP B4815 " --> pdb=" O ALA B4811 " (cutoff:3.500A) removed outlier: 5.111A pdb=" N ILE B4816 " --> pdb=" O HIS B4812 " (cutoff:3.500A) removed outlier: 5.130A pdb=" N ALA B4817 " --> pdb=" O LEU B4813 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N MET B4818 " --> pdb=" O LEU B4814 " (cutoff:3.500A) removed outlier: 5.739A pdb=" N LYS B4821 " --> pdb=" O ALA B4817 " (cutoff:3.500A) Processing helix chain 'B' and resid 4822 through 4832 removed outlier: 3.962A pdb=" N VAL B4830 " --> pdb=" O ILE B4826 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N THR B4831 " --> pdb=" O LEU B4827 " (cutoff:3.500A) Processing helix chain 'B' and resid 4833 through 4858 removed outlier: 4.123A pdb=" N MET B4839 " --> pdb=" O LYS B4835 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N LEU B4843 " --> pdb=" O MET B4839 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N VAL B4848 " --> pdb=" O LEU B4844 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N VAL B4854 " --> pdb=" O LEU B4850 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N ALA B4855 " --> pdb=" O TYR B4851 " (cutoff:3.500A) Processing helix chain 'B' and resid 4878 through 4893 removed outlier: 3.709A pdb=" N MET B4887 " --> pdb=" O TYR B4883 " (cutoff:3.500A) removed outlier: 4.988A pdb=" N VAL B4891 " --> pdb=" O MET B4887 " (cutoff:3.500A) removed outlier: 5.160A pdb=" N ARG B4892 " --> pdb=" O TYR B4888 " (cutoff:3.500A) Processing helix chain 'B' and resid 4897 through 4902 removed outlier: 4.564A pdb=" N ILE B4901 " --> pdb=" O ILE B4897 " (cutoff:3.500A) removed outlier: 6.943A 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: 3.613A pdb=" N VAL B4914 " --> pdb=" O GLU B4910 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N PHE B4923 " --> pdb=" O THR B4919 " (cutoff:3.500A) Processing helix chain 'B' and resid 4928 through 4957 removed outlier: 3.533A pdb=" N ASP B4938 " --> pdb=" O GLY B4934 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N ASP B4945 " --> pdb=" O GLY B4941 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N VAL B4950 " --> pdb=" O GLN B4946 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N LYS B4951 " --> pdb=" O GLN B4947 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N MET B4954 " --> pdb=" O VAL B4950 " (cutoff:3.500A) Processing helix chain 'B' and resid 4964 through 4970 removed outlier: 4.308A pdb=" N PHE B4968 " --> pdb=" O GLY B4964 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N THR B4970 " --> pdb=" O ASP B4966 " (cutoff:3.500A) Processing helix chain 'B' and resid 4973 through 4981 removed outlier: 3.525A pdb=" N HIS B4978 " --> pdb=" O GLY B4974 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N LEU B4980 " --> pdb=" O GLU B4976 " (cutoff:3.500A) Processing helix chain 'B' and resid 4984 through 4999 removed outlier: 7.004A pdb=" N TYR B4988 " --> pdb=" O ASN B4984 " (cutoff:3.500A) removed outlier: 5.160A pdb=" N MET B4989 " --> pdb=" O LEU B4985 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N LYS B4998 " --> pdb=" O TYR B4994 " (cutoff:3.500A) removed outlier: 5.893A pdb=" N ASP B4999 " --> pdb=" O LEU B4995 " (cutoff:3.500A) Processing helix chain 'B' and resid 5004 through 5017 removed outlier: 3.610A pdb=" N TYR B5009 " --> pdb=" O GLY B5005 " (cutoff:3.500A) Processing helix chain 'B' and resid 5027 through 5033 removed outlier: 5.829A pdb=" N GLN B5031 " --> pdb=" O CYS B5027 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N TYR B5032 " --> pdb=" O PHE B5028 " (cutoff:3.500A) Processing helix chain 'B' and resid 54 through 59 Proline residue: B 59 - end of helix No H-bonds generated for 'chain 'B' and resid 54 through 59' Processing helix chain 'B' and resid 4685 through 4690 Processing helix chain 'G' and resid 61 through 66 removed outlier: 4.181A pdb=" N CYS G 65 " --> pdb=" O ASP G 61 " (cutoff:3.500A) Processing helix chain 'G' and resid 74 through 84 removed outlier: 3.505A pdb=" N GLN G 79 " --> pdb=" O VAL G 75 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ALA G 83 " --> pdb=" O GLN G 79 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N ASN G 84 " --> pdb=" O GLU G 80 " (cutoff:3.500A) Processing helix chain 'G' and resid 249 through 256 removed outlier: 4.172A pdb=" N CYS G 253 " --> pdb=" O GLY G 249 " (cutoff:3.500A) removed outlier: 6.232A pdb=" N THR G 254 " --> pdb=" O GLY G 250 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N HIS G 255 " --> pdb=" O ALA G 251 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N ALA G 256 " --> pdb=" O VAL G 252 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 249 through 256' Processing helix chain 'G' and resid 308 through 313 removed outlier: 6.297A pdb=" N THR G 312 " --> pdb=" O HIS G 308 " (cutoff:3.500A) removed outlier: 4.651A 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: 3.794A pdb=" N LEU G 369 " --> pdb=" O LYS G 365 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N VAL G 371 " --> pdb=" O LEU G 367 " (cutoff:3.500A) Processing helix chain 'G' and resid 395 through 422 removed outlier: 3.764A pdb=" N GLN G 399 " --> pdb=" O GLN G 395 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ALA G 401 " --> pdb=" O GLU G 397 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N ARG G 402 " --> pdb=" O SER G 398 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ILE G 404 " --> pdb=" O ALA G 400 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU G 410 " --> pdb=" O SER G 406 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N GLN G 413 " --> pdb=" O GLY G 409 " (cutoff:3.500A) removed outlier: 4.158A pdb=" N LYS G 416 " --> pdb=" O ASN G 412 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N GLY G 417 " --> pdb=" O GLN G 413 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N PHE G 421 " --> pdb=" O GLY G 417 " (cutoff:3.500A) Processing helix chain 'G' and resid 437 through 453 removed outlier: 4.686A pdb=" N VAL G 441 " --> pdb=" O PRO G 437 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLY G 450 " --> pdb=" O GLN G 446 " (cutoff:3.500A) Processing helix chain 'G' and resid 461 through 482 removed outlier: 3.747A pdb=" N SER G 466 " --> pdb=" O GLU G 462 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ARG G 474 " --> pdb=" O SER G 470 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N PHE G 478 " --> pdb=" O ARG G 474 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N GLN G 479 " --> pdb=" O GLN G 475 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N GLU G 480 " --> pdb=" O SER G 476 " (cutoff:3.500A) removed outlier: 4.644A pdb=" N GLU G 481 " --> pdb=" O LEU G 477 " (cutoff:3.500A) removed outlier: 4.743A pdb=" N GLY G 482 " --> pdb=" O PHE G 478 " (cutoff:3.500A) Processing helix chain 'G' and resid 483 through 495 removed outlier: 4.286A pdb=" N VAL G 487 " --> pdb=" O MET G 483 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N CYS G 490 " --> pdb=" O LEU G 486 " (cutoff:3.500A) Processing helix chain 'G' and resid 499 through 504 removed outlier: 6.029A pdb=" N PHE G 503 " --> pdb=" O THR G 499 " (cutoff:3.500A) removed outlier: 3.974A 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: 3.776A pdb=" N ALA G 512 " --> pdb=" O GLY G 508 " (cutoff:3.500A) removed outlier: 5.951A pdb=" N GLU G 513 " --> pdb=" O GLU G 509 " (cutoff:3.500A) removed outlier: 5.002A pdb=" N SER G 514 " --> pdb=" O GLU G 510 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N TRP G 515 " --> pdb=" O ALA G 511 " (cutoff:3.500A) removed outlier: 4.888A pdb=" N LYS G 516 " --> pdb=" O ALA G 512 " (cutoff:3.500A) removed outlier: 5.635A pdb=" N GLU G 517 " --> pdb=" O GLU G 513 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N ILE G 518 " --> pdb=" O SER G 514 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N ILE G 530 " --> pdb=" O LEU G 526 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N ARG G 531 " --> pdb=" O ALA G 527 " (cutoff:3.500A) Processing helix chain 'G' and resid 533 through 541 removed outlier: 4.532A pdb=" N CYS G 537 " --> pdb=" O ASN G 533 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ALA G 538 " --> pdb=" O ARG G 534 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N LEU G 539 " --> pdb=" O ALA G 535 " (cutoff:3.500A) removed outlier: 4.653A pdb=" N PHE G 540 " --> pdb=" O ASN G 536 " (cutoff:3.500A) removed outlier: 5.070A pdb=" N SER G 541 " --> pdb=" O CYS G 537 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 533 through 541' Processing helix chain 'G' and resid 543 through 551 removed outlier: 3.585A pdb=" N VAL G 548 " --> pdb=" O LEU G 544 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N SER G 549 " --> pdb=" O ASP G 545 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N LYS G 550 " --> pdb=" O TRP G 546 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N LEU G 551 " --> pdb=" O VAL G 547 " (cutoff:3.500A) Processing helix chain 'G' and resid 558 through 571 removed outlier: 4.318A pdb=" N GLU G 562 " --> pdb=" O SER G 558 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N ILE G 569 " --> pdb=" O TYR G 565 " (cutoff:3.500A) removed outlier: 4.483A pdb=" N GLU G 570 " --> pdb=" O CYS G 566 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N SER G 571 " --> pdb=" O VAL G 567 " (cutoff:3.500A) Processing helix chain 'G' and resid 572 through 578 removed outlier: 3.664A pdb=" N ILE G 577 " --> pdb=" O GLU G 573 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N ILE G 578 " --> pdb=" O VAL G 574 " (cutoff:3.500A) Processing helix chain 'G' and resid 579 through 593 removed outlier: 6.746A pdb=" N ILE G 583 " --> pdb=" O GLN G 579 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LYS G 584 " --> pdb=" O GLU G 580 " (cutoff:3.500A) Processing helix chain 'G' and resid 596 through 609 removed outlier: 4.283A pdb=" N LEU G 600 " --> pdb=" O ASN G 596 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N LEU G 603 " --> pdb=" O VAL G 599 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N CYS G 607 " --> pdb=" O LEU G 603 " (cutoff:3.500A) removed outlier: 4.402A pdb=" N VAL G 608 " --> pdb=" O CYS G 604 " (cutoff:3.500A) removed outlier: 4.880A pdb=" N CYS G 609 " --> pdb=" O SER G 605 " (cutoff:3.500A) Processing helix chain 'G' and resid 614 through 625 removed outlier: 3.909A pdb=" N GLN G 618 " --> pdb=" O VAL G 614 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N THR G 622 " --> pdb=" O GLN G 618 " (cutoff:3.500A) Processing helix chain 'G' and resid 865 through 890 removed outlier: 3.607A pdb=" N ILE G 870 " --> pdb=" O HIS G 866 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N GLU G 872 " --> pdb=" O GLU G 868 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N LYS G 873 " --> pdb=" O ARG G 869 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N LEU G 884 " --> pdb=" O GLU G 880 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N ARG G 886 " --> pdb=" O TRP G 882 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLN G 889 " --> pdb=" O THR G 885 " (cutoff:3.500A) Processing helix chain 'G' and resid 914 through 936 removed outlier: 4.141A pdb=" N ASN G 919 " --> pdb=" O GLU G 915 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N GLU G 927 " --> pdb=" O GLN G 923 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N THR G 928 " --> pdb=" O MET G 924 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N ALA G 934 " --> pdb=" O LYS G 930 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N LEU G 935 " --> pdb=" O THR G 931 " (cutoff:3.500A) removed outlier: 5.555A pdb=" N GLY G 936 " --> pdb=" O LEU G 932 " (cutoff:3.500A) Processing helix chain 'G' and resid 944 through 950 removed outlier: 4.680A pdb=" N ASP G 948 " --> pdb=" O GLU G 944 " (cutoff:3.500A) Processing helix chain 'G' and resid 956 through 961 removed outlier: 3.803A pdb=" N MET G 960 " --> pdb=" O PRO G 956 " (cutoff:3.500A) removed outlier: 5.487A 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: 5.594A pdb=" N THR G 983 " --> pdb=" O PRO G 979 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N LEU G 984 " --> pdb=" O ALA G 980 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N ASP G 986 " --> pdb=" O THR G 982 " (cutoff:3.500A) Processing helix chain 'G' and resid 1028 through 1050 removed outlier: 3.645A pdb=" N LYS G1032 " --> pdb=" O ASP G1028 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N LEU G1039 " --> pdb=" O ASN G1035 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N GLN G1041 " --> pdb=" O ASP G1037 " (cutoff:3.500A) removed outlier: 4.635A pdb=" N ALA G1042 " --> pdb=" O SER G1038 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N VAL G1043 " --> pdb=" O LEU G1039 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N ARG G1044 " --> pdb=" O CYS G1040 " (cutoff:3.500A) removed outlier: 4.321A pdb=" N THR G1045 " --> pdb=" O GLN G1041 " (cutoff:3.500A) Processing helix chain 'G' and resid 1574 through 1580 removed outlier: 4.144A pdb=" N ALA G1578 " --> pdb=" O PRO G1574 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N MET G1579 " --> pdb=" O LEU G1575 " (cutoff:3.500A) removed outlier: 3.815A 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 1652 through 1657 removed outlier: 3.820A pdb=" N LEU G1657 " --> pdb=" O LEU G1653 " (cutoff:3.500A) Processing helix chain 'G' and resid 1658 through 1675 removed outlier: 3.728A pdb=" N TYR G1670 " --> pdb=" O THR G1666 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N ARG G1671 " --> pdb=" O LEU G1667 " (cutoff:3.500A) Processing helix chain 'G' and resid 1678 through 1690 removed outlier: 3.760A pdb=" N ALA G1684 " --> pdb=" O ARG G1680 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N CYS G1686 " --> pdb=" O ALA G1682 " (cutoff:3.500A) removed outlier: 4.494A pdb=" N SER G1687 " --> pdb=" O HIS G1683 " (cutoff:3.500A) removed outlier: 5.135A pdb=" N HIS G1688 " --> pdb=" O ALA G1684 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N VAL G1689 " --> pdb=" O LEU G1685 " (cutoff:3.500A) Processing helix chain 'G' and resid 1691 through 1701 removed outlier: 4.025A pdb=" N LEU G1695 " --> pdb=" O GLN G1691 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N LEU G1698 " --> pdb=" O LEU G1694 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N GLU G1699 " --> pdb=" O LEU G1695 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ASP G1700 " --> pdb=" O HIS G1696 " (cutoff:3.500A) removed outlier: 6.162A pdb=" N ALA G1701 " --> pdb=" O ALA G1697 " (cutoff:3.500A) Processing helix chain 'G' and resid 1707 through 1724 removed outlier: 4.044A pdb=" N TYR G1711 " --> pdb=" O LEU G1707 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N TYR G1712 " --> pdb=" O ARG G1708 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N ASP G1713 " --> pdb=" O ALA G1709 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N LEU G1714 " --> pdb=" O GLY G1710 " (cutoff:3.500A) removed outlier: 4.551A pdb=" N ILE G1716 " --> pdb=" O TYR G1712 " (cutoff:3.500A) removed outlier: 5.494A pdb=" N GLU G1721 " --> pdb=" O SER G1717 " (cutoff:3.500A) removed outlier: 6.447A pdb=" N SER G1722 " --> pdb=" O ILE G1718 " (cutoff:3.500A) removed outlier: 4.839A pdb=" N ALA G1723 " --> pdb=" O HIS G1719 " (cutoff:3.500A) Processing helix chain 'G' and resid 1725 through 1732 removed outlier: 3.951A pdb=" N MET G1730 " --> pdb=" O SER G1726 " (cutoff:3.500A) removed outlier: 4.458A pdb=" N SER G1732 " --> pdb=" O ARG G1728 " (cutoff:3.500A) Processing helix chain 'G' and resid 1739 through 1745 removed outlier: 4.460A pdb=" N ILE G1745 " --> pdb=" O GLU G1741 " (cutoff:3.500A) Processing helix chain 'G' and resid 1754 through 1759 removed outlier: 3.881A pdb=" N ARG G1759 " --> pdb=" O GLY G1755 " (cutoff:3.500A) Processing helix chain 'G' and resid 1803 through 1825 removed outlier: 3.705A pdb=" N ARG G1813 " --> pdb=" O ASP G1809 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N MET G1814 " --> pdb=" O LYS G1810 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LEU G1815 " --> pdb=" O ALA G1811 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N GLY G1816 " --> pdb=" O LEU G1812 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLU G1817 " --> pdb=" O ARG G1813 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N GLN G1824 " --> pdb=" O ARG G1820 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N HIS G1825 " --> pdb=" O ASP G1821 " (cutoff:3.500A) Processing helix chain 'G' and resid 1833 through 1852 removed outlier: 3.516A pdb=" N VAL G1839 " --> pdb=" O GLU G1835 " (cutoff:3.500A) Proline residue: G1840 - end of helix removed outlier: 4.534A pdb=" N LYS G1843 " --> pdb=" O VAL G1839 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLY G1852 " --> pdb=" O LEU G1848 " (cutoff:3.500A) Processing helix chain 'G' and resid 1855 through 1867 removed outlier: 3.648A pdb=" N LYS G1864 " --> pdb=" O LYS G1860 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N MET G1865 " --> pdb=" O GLN G1861 " (cutoff:3.500A) removed outlier: 5.101A pdb=" N ILE G1866 " --> pdb=" O ILE G1862 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N GLU G1867 " --> pdb=" O LEU G1863 " (cutoff:3.500A) Processing helix chain 'G' and resid 1933 through 1982 removed outlier: 4.472A pdb=" N LEU G1937 " --> pdb=" O GLU G1933 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N GLN G1938 " --> pdb=" O SER G1934 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N TYR G1945 " --> pdb=" O ASN G1941 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N PHE G1946 " --> pdb=" O LEU G1942 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N GLU G1963 " --> pdb=" O ALA G1959 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ARG G1964 " --> pdb=" O ALA G1960 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N VAL G1966 " --> pdb=" O ALA G1962 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N LYS G1968 " --> pdb=" O ARG G1964 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ASN G1972 " --> pdb=" O LYS G1968 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ALA G1978 " --> pdb=" O ARG G1974 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N LEU G1979 " --> pdb=" O SER G1975 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N LEU G1980 " --> pdb=" O ARG G1976 " (cutoff:3.500A) Processing helix chain 'G' and resid 1987 through 2000 removed outlier: 3.559A pdb=" N ARG G1994 " --> pdb=" O GLU G1990 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N THR G1995 " --> pdb=" O THR G1991 " (cutoff:3.500A) removed outlier: 4.607A pdb=" N ARG G1996 " --> pdb=" O ALA G1992 " (cutoff:3.500A) removed outlier: 4.921A pdb=" N GLU G1997 " --> pdb=" O ARG G1993 " (cutoff:3.500A) removed outlier: 4.212A pdb=" N PHE G1998 " --> pdb=" O ARG G1994 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N SER G2000 " --> pdb=" O ARG G1996 " (cutoff:3.500A) Processing helix chain 'G' and resid 2001 through 2015 removed outlier: 3.761A pdb=" N HIS G2011 " --> pdb=" O ASN G2007 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N PHE G2012 " --> pdb=" O MET G2008 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N LYS G2013 " --> pdb=" O LEU G2009 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N GLU G2015 " --> pdb=" O HIS G2011 " (cutoff:3.500A) Processing helix chain 'G' and resid 2024 through 2043 removed outlier: 3.888A pdb=" N ARG G2028 " --> pdb=" O PRO G2024 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N GLN G2029 " --> pdb=" O GLU G2025 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N ASP G2030 " --> pdb=" O ASP G2026 " (cutoff:3.500A) removed outlier: 4.314A pdb=" N LEU G2031 " --> pdb=" O ILE G2027 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N GLN G2032 " --> pdb=" O ARG G2028 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N GLY G2043 " --> pdb=" O LEU G2039 " (cutoff:3.500A) Processing helix chain 'G' and resid 2093 through 2109 removed outlier: 3.509A pdb=" N SER G2099 " --> pdb=" O GLN G2095 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N VAL G2103 " --> pdb=" O SER G2099 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ARG G2104 " --> pdb=" O HIS G2100 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ALA G2106 " --> pdb=" O VAL G2102 " (cutoff:3.500A) removed outlier: 4.244A pdb=" N ASP G2109 " --> pdb=" O TRP G2105 " (cutoff:3.500A) Processing helix chain 'G' and resid 2113 through 2130 removed outlier: 3.926A pdb=" N VAL G2117 " --> pdb=" O SER G2113 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N ARG G2126 " --> pdb=" O SER G2122 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLN G2127 " --> pdb=" O LEU G2123 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N TYR G2128 " --> pdb=" O LEU G2124 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N GLY G2130 " --> pdb=" O ARG G2126 " (cutoff:3.500A) Processing helix chain 'G' and resid 2131 through 2138 Processing helix chain 'G' and resid 2148 through 2169 removed outlier: 3.608A pdb=" N THR G2152 " --> pdb=" O SER G2148 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N GLY G2160 " --> pdb=" O LEU G2156 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N GLN G2161 " --> pdb=" O GLU G2157 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ILE G2162 " --> pdb=" O CYS G2158 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N ILE G2167 " --> pdb=" O ARG G2163 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N VAL G2168 " --> pdb=" O SER G2164 " (cutoff:3.500A) removed outlier: 5.859A pdb=" N GLN G2169 " --> pdb=" O LEU G2165 " (cutoff:3.500A) Processing helix chain 'G' and resid 2171 through 2189 removed outlier: 3.894A pdb=" N ASN G2187 " --> pdb=" O GLY G2183 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASN G2188 " --> pdb=" O ASN G2184 " (cutoff:3.500A) removed outlier: 5.799A 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: 3.526A pdb=" N GLY G2202 " --> pdb=" O MET G2198 " (cutoff:3.500A) Processing helix chain 'G' and resid 2203 through 2216 removed outlier: 3.891A pdb=" N ASN G2213 " --> pdb=" O GLU G2209 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N VAL G2214 " --> pdb=" O VAL G2210 " (cutoff:3.500A) Processing helix chain 'G' and resid 2225 through 2243 removed outlier: 3.874A pdb=" N VAL G2229 " --> pdb=" O PHE G2225 " (cutoff:3.500A) removed outlier: 6.133A pdb=" N THR G2230 " --> pdb=" O PRO G2226 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N SER G2231 " --> pdb=" O LYS G2227 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N TYR G2238 " --> pdb=" O ARG G2234 " (cutoff:3.500A) removed outlier: 5.114A pdb=" N SER G2243 " --> pdb=" O PHE G2239 " (cutoff:3.500A) Processing helix chain 'G' and resid 2244 through 2255 removed outlier: 4.613A pdb=" N ARG G2248 " --> pdb=" O ARG G2244 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ASP G2252 " --> pdb=" O ARG G2248 " (cutoff:3.500A) removed outlier: 4.603A pdb=" N HIS G2253 " --> pdb=" O SER G2249 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N LEU G2254 " --> pdb=" O MET G2250 " (cutoff:3.500A) removed outlier: 5.365A pdb=" N SER G2255 " --> pdb=" O PHE G2251 " (cutoff:3.500A) Processing helix chain 'G' and resid 2256 through 2265 removed outlier: 3.895A pdb=" N ASN G2260 " --> pdb=" O TYR G2256 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLY G2262 " --> pdb=" O LEU G2258 " (cutoff:3.500A) removed outlier: 4.967A pdb=" N ILE G2263 " --> pdb=" O GLU G2259 " (cutoff:3.500A) removed outlier: 4.515A pdb=" N GLY G2264 " --> pdb=" O ASN G2260 " (cutoff:3.500A) removed outlier: 4.840A pdb=" N LEU G2265 " --> pdb=" O SER G2261 " (cutoff:3.500A) Processing helix chain 'G' and resid 2271 through 2282 removed outlier: 3.913A pdb=" N VAL G2280 " --> pdb=" O ALA G2276 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N ILE G2281 " --> pdb=" O ALA G2277 " (cutoff:3.500A) removed outlier: 4.957A pdb=" N ASP G2282 " --> pdb=" O ALA G2278 " (cutoff:3.500A) Processing helix chain 'G' and resid 2284 through 2290 removed outlier: 5.258A pdb=" N LEU G2288 " --> pdb=" O ASN G2284 " (cutoff:3.500A) removed outlier: 4.223A pdb=" N ALA G2289 " --> pdb=" O GLU G2285 " (cutoff:3.500A) Processing helix chain 'G' and resid 2291 through 2308 removed outlier: 5.954A pdb=" N LEU G2295 " --> pdb=" O GLN G2291 " (cutoff:3.500A) removed outlier: 4.484A pdb=" N GLU G2296 " --> pdb=" O GLU G2292 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N LYS G2297 " --> pdb=" O GLN G2293 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N VAL G2299 " --> pdb=" O LEU G2295 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N SER G2300 " --> pdb=" O GLU G2296 " (cutoff:3.500A) Processing helix chain 'G' and resid 2310 through 2317 removed outlier: 3.965A pdb=" N ALA G2315 " --> pdb=" O PRO G2311 " (cutoff:3.500A) removed outlier: 5.029A pdb=" N LYS G2316 " --> pdb=" O MET G2312 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N GLY G2317 " --> pdb=" O LEU G2313 " (cutoff:3.500A) Processing helix chain 'G' and resid 2324 through 2340 removed outlier: 4.017A pdb=" N GLU G2329 " --> pdb=" O PRO G2325 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N LEU G2332 " --> pdb=" O GLY G2328 " (cutoff:3.500A) removed outlier: 5.016A pdb=" N ASP G2333 " --> pdb=" O GLU G2329 " (cutoff:3.500A) removed outlier: 5.357A pdb=" N PHE G2334 " --> pdb=" O ARG G2330 " (cutoff:3.500A) removed outlier: 6.185A pdb=" N LEU G2335 " --> pdb=" O TYR G2331 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N VAL G2339 " --> pdb=" O LEU G2335 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N PHE G2340 " --> pdb=" O ARG G2336 " (cutoff:3.500A) Processing helix chain 'G' and resid 2346 through 2361 removed outlier: 5.027A pdb=" N VAL G2352 " --> pdb=" O GLU G2348 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N VAL G2353 " --> pdb=" O ASN G2349 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N LEU G2356 " --> pdb=" O VAL G2352 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N ARG G2359 " --> pdb=" O ARG G2355 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N LYS G2360 " --> pdb=" O LEU G2356 " (cutoff:3.500A) Proline residue: G2361 - end of helix Processing helix chain 'G' and resid 2365 through 2370 Processing helix chain 'G' and resid 2375 through 2390 removed outlier: 3.741A pdb=" N ILE G2380 " --> pdb=" O LEU G2376 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N ARG G2385 " --> pdb=" O GLU G2381 " (cutoff:3.500A) Proline residue: G2390 - end of helix Processing helix chain 'G' and resid 2417 through 2437 removed outlier: 4.200A pdb=" N ALA G2421 " --> pdb=" O HIS G2417 " (cutoff:3.500A) Processing helix chain 'G' and resid 2440 through 2447 removed outlier: 3.994A pdb=" N ALA G2445 " --> pdb=" O HIS G2441 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N GLY G2446 " --> pdb=" O LEU G2442 " (cutoff:3.500A) removed outlier: 4.218A pdb=" N LYS G2447 " --> pdb=" O ILE G2443 " (cutoff:3.500A) Processing helix chain 'G' and resid 2448 through 2462 removed outlier: 3.912A pdb=" N ARG G2452 " --> pdb=" O GLY G2448 " (cutoff:3.500A) removed outlier: 4.083A 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: 6.250A pdb=" N VAL G2467 " --> pdb=" O LEU G2463 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N GLY G2468 " --> pdb=" O ASP G2464 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LEU G2472 " --> pdb=" O GLY G2468 " (cutoff:3.500A) Proline residue: G2473 - end of helix Processing helix chain 'G' and resid 2748 through 2774 removed outlier: 3.559A pdb=" N ASP G2752 " --> pdb=" O PRO G2748 " (cutoff:3.500A) removed outlier: 4.139A pdb=" N SER G2753 " --> pdb=" O GLU G2749 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N PHE G2754 " --> pdb=" O LYS G2750 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N HIS G2763 " --> pdb=" O ALA G2759 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N PHE G2768 " --> pdb=" O GLU G2764 " (cutoff:3.500A) Processing helix chain 'G' and resid 2798 through 2807 removed outlier: 3.732A pdb=" N LYS G2802 " --> pdb=" O SER G2798 " (cutoff:3.500A) removed outlier: 4.682A pdb=" N GLU G2803 " --> pdb=" O GLU G2799 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ILE G2804 " --> pdb=" O LYS G2800 " (cutoff:3.500A) removed outlier: 4.146A pdb=" N TYR G2805 " --> pdb=" O ASP G2801 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N TRP G2807 " --> pdb=" O GLU G2803 " (cutoff:3.500A) Processing helix chain 'G' and resid 2808 through 2820 removed outlier: 5.178A pdb=" N SER G2812 " --> pdb=" O PRO G2808 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N ALA G2815 " --> pdb=" O GLU G2811 " (cutoff:3.500A) Processing helix chain 'G' and resid 2868 through 2898 removed outlier: 4.300A pdb=" N MET G2874 " --> pdb=" O GLU G2870 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N ALA G2875 " --> pdb=" O LEU G2871 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLU G2880 " --> pdb=" O GLU G2876 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N TRP G2886 " --> pdb=" O TYR G2882 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N ALA G2896 " --> pdb=" O GLN G2892 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N LYS G2897 " --> pdb=" O GLU G2893 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N GLY G2898 " --> pdb=" O LEU G2894 " (cutoff:3.500A) Processing helix chain 'G' and resid 2912 through 2934 removed outlier: 3.745A pdb=" N LYS G2916 " --> pdb=" O THR G2912 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ALA G2917 " --> pdb=" O ALA G2913 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ARG G2918 " --> pdb=" O LYS G2914 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N ASP G2919 " --> pdb=" O GLU G2915 " (cutoff:3.500A) removed outlier: 5.166A pdb=" N ARG G2920 " --> pdb=" O LYS G2916 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N GLU G2921 " --> pdb=" O ALA G2917 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N LEU G2926 " --> pdb=" O LYS G2922 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N MET G2932 " --> pdb=" O LYS G2928 " (cutoff:3.500A) removed outlier: 4.849A pdb=" N ASN G2933 " --> pdb=" O PHE G2929 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N GLY G2934 " --> pdb=" O LEU G2930 " (cutoff:3.500A) Processing helix chain 'G' and resid 3645 through 3657 removed outlier: 3.541A pdb=" N GLU G3655 " --> pdb=" O ASN G3651 " (cutoff:3.500A) Processing helix chain 'G' and resid 3667 through 3683 removed outlier: 4.425A pdb=" N ASP G3671 " --> pdb=" O HIS G3667 " (cutoff:3.500A) removed outlier: 4.777A pdb=" N ARG G3672 " --> pdb=" O SER G3668 " (cutoff:3.500A) removed outlier: 4.329A pdb=" N MET G3673 " --> pdb=" O PHE G3669 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N ILE G3674 " --> pdb=" O GLU G3670 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ASP G3675 " --> pdb=" O ASP G3671 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ASP G3676 " --> pdb=" O ARG G3672 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N LEU G3677 " --> pdb=" O MET G3673 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N SER G3678 " --> pdb=" O ILE G3674 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N ALA G3680 " --> pdb=" O ASP G3676 " (cutoff:3.500A) removed outlier: 5.321A pdb=" N GLY G3681 " --> pdb=" O LEU G3677 " (cutoff:3.500A) removed outlier: 4.787A pdb=" N GLU G3682 " --> pdb=" O SER G3678 " (cutoff:3.500A) removed outlier: 4.791A pdb=" N GLN G3683 " --> pdb=" O LYS G3679 " (cutoff:3.500A) Processing helix chain 'G' and resid 3696 through 3712 removed outlier: 3.541A pdb=" N LEU G3701 " --> pdb=" O PRO G3697 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N VAL G3702 " --> pdb=" O LEU G3698 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N LEU G3710 " --> pdb=" O SER G3706 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N THR G3711 " --> pdb=" O ARG G3707 " (cutoff:3.500A) removed outlier: 5.765A pdb=" N GLU G3712 " --> pdb=" O THR G3708 " (cutoff:3.500A) Processing helix chain 'G' and resid 3719 through 3741 removed outlier: 3.557A pdb=" N MET G3723 " --> pdb=" O ASP G3719 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ALA G3724 " --> pdb=" O TYR G3720 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N TYR G3725 " --> pdb=" O LEU G3721 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N CYS G3733 " --> pdb=" O MET G3729 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N HIS G3734 " --> pdb=" O ALA G3730 " (cutoff:3.500A) removed outlier: 4.156A pdb=" N LEU G3735 " --> pdb=" O LYS G3731 " (cutoff:3.500A) removed outlier: 4.929A pdb=" N GLU G3736 " --> pdb=" O SER G3732 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N GLU G3737 " --> pdb=" O CYS G3733 " (cutoff:3.500A) removed outlier: 5.076A pdb=" N GLY G3739 " --> pdb=" O LEU G3735 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N GLU G3740 " --> pdb=" O GLU G3736 " (cutoff:3.500A) Processing helix chain 'G' and resid 3752 through 3776 removed outlier: 3.588A pdb=" N TYR G3765 " --> pdb=" O GLN G3761 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N GLN G3766 " --> pdb=" O ARG G3762 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLN G3767 " --> pdb=" O LEU G3763 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N SER G3768 " --> pdb=" O LEU G3764 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N HIS G3771 " --> pdb=" O GLN G3767 " (cutoff:3.500A) removed outlier: 4.851A pdb=" N THR G3772 " --> pdb=" O SER G3768 " (cutoff:3.500A) removed outlier: 8.799A pdb=" N ARG G3773 " --> pdb=" O ARG G3769 " (cutoff:3.500A) removed outlier: 4.850A pdb=" N GLY G3774 " --> pdb=" O LEU G3770 " (cutoff:3.500A) Processing helix chain 'G' and resid 3777 through 3787 removed outlier: 3.625A pdb=" N GLN G3781 " --> pdb=" O GLU G3777 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N ILE G3783 " --> pdb=" O VAL G3779 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N CYS G3786 " --> pdb=" O MET G3782 " (cutoff:3.500A) removed outlier: 5.211A pdb=" N LYS G3787 " --> pdb=" O ILE G3783 " (cutoff:3.500A) Processing helix chain 'G' and resid 3791 through 3806 removed outlier: 3.865A pdb=" N LYS G3799 " --> pdb=" O SER G3795 " (cutoff:3.500A) removed outlier: 4.410A pdb=" N LEU G3800 " --> pdb=" O SER G3796 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N SER G3803 " --> pdb=" O LYS G3799 " (cutoff:3.500A) Processing helix chain 'G' and resid 3809 through 3824 Processing helix chain 'G' and resid 3826 through 3839 removed outlier: 6.920A pdb=" N GLN G3830 " --> pdb=" O VAL G3826 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N SER G3831 " --> pdb=" O GLY G3827 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N CYS G3839 " --> pdb=" O LEU G3835 " (cutoff:3.500A) Processing helix chain 'G' and resid 3843 through 3857 removed outlier: 3.727A pdb=" N LYS G3852 " --> pdb=" O GLU G3848 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N GLY G3855 " --> pdb=" O ASN G3851 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N GLY G3857 " --> pdb=" O ALA G3853 " (cutoff:3.500A) Processing helix chain 'G' and resid 3863 through 3869 removed outlier: 5.307A pdb=" N ASN G3867 " --> pdb=" O GLY G3863 " (cutoff:3.500A) removed outlier: 5.118A pdb=" N ARG G3868 " --> pdb=" O THR G3864 " (cutoff:3.500A) removed outlier: 5.680A pdb=" N GLN G3869 " --> pdb=" O VAL G3865 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 3863 through 3869' Processing helix chain 'G' and resid 3880 through 3893 removed outlier: 3.663A pdb=" N PHE G3885 " --> pdb=" O THR G3881 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N CYS G3892 " --> pdb=" O LEU G3888 " (cutoff:3.500A) Processing helix chain 'G' and resid 3896 through 3905 removed outlier: 5.801A pdb=" N GLN G3900 " --> pdb=" O ASN G3896 " (cutoff:3.500A) removed outlier: 4.620A pdb=" N ASN G3901 " --> pdb=" O ASN G3897 " (cutoff:3.500A) Processing helix chain 'G' and resid 3914 through 3939 removed outlier: 3.684A pdb=" N SER G3929 " --> pdb=" O ARG G3925 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N PHE G3933 " --> pdb=" O SER G3929 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N TRP G3935 " --> pdb=" O SER G3931 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N TYR G3936 " --> pdb=" O ASP G3932 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N TYR G3937 " --> pdb=" O PHE G3933 " (cutoff:3.500A) removed outlier: 4.608A pdb=" N GLY G3939 " --> pdb=" O TRP G3935 " (cutoff:3.500A) Processing helix chain 'G' and resid 3944 through 3970 removed outlier: 3.813A pdb=" N PHE G3951 " --> pdb=" O GLY G3947 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N LYS G3953 " --> pdb=" O ARG G3949 " (cutoff:3.500A) removed outlier: 4.873A pdb=" N ALA G3954 " --> pdb=" O ASN G3950 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLN G3960 " --> pdb=" O SER G3956 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N TYR G3968 " --> pdb=" O SER G3964 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N ILE G3969 " --> pdb=" O LEU G3965 " (cutoff:3.500A) Processing helix chain 'G' and resid 3973 through 3984 removed outlier: 3.560A pdb=" N ALA G3981 " --> pdb=" O GLN G3977 " (cutoff:3.500A) removed outlier: 5.341A pdb=" N ARG G3984 " --> pdb=" O LEU G3980 " (cutoff:3.500A) Processing helix chain 'G' and resid 3985 through 4005 removed outlier: 3.551A pdb=" N VAL G3990 " --> pdb=" O TRP G3986 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N GLY G3991 " --> pdb=" O ASP G3987 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N PHE G3992 " --> pdb=" O ALA G3988 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N LEU G3993 " --> pdb=" O VAL G3989 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N HIS G3998 " --> pdb=" O HIS G3994 " (cutoff:3.500A) removed outlier: 4.329A pdb=" N MET G4000 " --> pdb=" O PHE G3996 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N MET G4001 " --> pdb=" O ALA G3997 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N ALA G4004 " --> pdb=" O MET G4000 " (cutoff:3.500A) removed outlier: 4.657A pdb=" N GLN G4005 " --> pdb=" O MET G4001 " (cutoff:3.500A) Processing helix chain 'G' and resid 4009 through 4032 removed outlier: 3.743A pdb=" N MET G4026 " --> pdb=" O ASP G4022 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N LEU G4027 " --> pdb=" O MET G4023 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N LEU G4031 " --> pdb=" O LEU G4027 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N GLU G4032 " --> pdb=" O LEU G4028 " (cutoff:3.500A) Processing helix chain 'G' and resid 4038 through 4052 removed outlier: 6.135A pdb=" N ARG G4042 " --> pdb=" O GLY G4038 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N GLN G4043 " --> pdb=" O MET G4039 " (cutoff:3.500A) Processing helix chain 'G' and resid 4053 through 4072 removed outlier: 3.943A pdb=" N PHE G4065 " --> pdb=" O PHE G4061 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N LYS G4067 " --> pdb=" O ASP G4063 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N LYS G4069 " --> pdb=" O PHE G4065 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ASP G4070 " --> pdb=" O LEU G4066 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N VAL G4072 " --> pdb=" O LEU G4068 " (cutoff:3.500A) Processing helix chain 'G' and resid 4074 through 4082 removed outlier: 5.158A pdb=" N TYR G4080 " --> pdb=" O ALA G4076 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N VAL G4081 " --> pdb=" O PHE G4077 " (cutoff:3.500A) removed outlier: 6.323A pdb=" N THR G4082 " --> pdb=" O GLN G4078 " (cutoff:3.500A) Processing helix chain 'G' and resid 4089 through 4101 removed outlier: 4.247A pdb=" N PHE G4093 " --> pdb=" O SER G4089 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N MET G4097 " --> pdb=" O PHE G4093 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N ASP G4098 " --> pdb=" O GLN G4094 " (cutoff:3.500A) removed outlier: 4.883A pdb=" N LYS G4101 " --> pdb=" O MET G4097 " (cutoff:3.500A) Processing helix chain 'G' and resid 4104 through 4116 removed outlier: 4.801A pdb=" N GLU G4116 " --> pdb=" O LEU G4112 " (cutoff:3.500A) Processing helix chain 'G' and resid 4124 through 4134 removed outlier: 3.518A pdb=" N ALA G4129 " --> pdb=" O PHE G4125 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N ASN G4130 " --> pdb=" O GLU G4126 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N PHE G4132 " --> pdb=" O PHE G4128 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N GLN G4133 " --> pdb=" O ALA G4129 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N GLU G4134 " --> pdb=" O ASN G4130 " (cutoff:3.500A) Processing helix chain 'G' and resid 4135 through 4154 removed outlier: 4.521A pdb=" N ILE G4139 " --> pdb=" O PRO G4135 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N GLY G4140 " --> pdb=" O ALA G4136 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N LEU G4146 " --> pdb=" O ASN G4142 " (cutoff:3.500A) Processing helix chain 'G' and resid 4157 through 4168 removed outlier: 3.646A pdb=" N PHE G4163 " --> pdb=" O ARG G4159 " (cutoff:3.500A) Processing helix chain 'G' and resid 4169 through 4175 removed outlier: 3.531A pdb=" N TYR G4173 " --> pdb=" O SER G4169 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N PHE G4174 " --> pdb=" O ILE G4170 " (cutoff:3.500A) Processing helix chain 'G' and resid 4198 through 4207 removed outlier: 3.572A pdb=" N TRP G4205 " --> pdb=" O ASN G4201 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLU G4206 " --> pdb=" O ARG G4202 " (cutoff:3.500A) removed outlier: 4.448A pdb=" N MET G4207 " --> pdb=" O ALA G4203 " (cutoff:3.500A) Processing helix chain 'G' and resid 4208 through 4225 removed outlier: 3.812A pdb=" N SER G4213 " --> pdb=" O GLN G4209 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N PHE G4219 " --> pdb=" O ARG G4215 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ASP G4220 " --> pdb=" O GLN G4216 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N VAL G4222 " --> pdb=" O ILE G4218 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N ASN G4223 " --> pdb=" O PHE G4219 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLY G4225 " --> pdb=" O VAL G4221 " (cutoff:3.500A) Processing helix chain 'G' and resid 4227 through 4252 removed outlier: 4.481A pdb=" N MET G4231 " --> pdb=" O GLU G4227 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N PHE G4234 " --> pdb=" O LYS G4230 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N VAL G4235 " --> pdb=" O MET G4231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ILE G4242 " --> pdb=" O CYS G4238 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N PHE G4243 " --> pdb=" O GLU G4239 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N GLU G4244 " --> pdb=" O ASP G4240 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ALA G4249 " --> pdb=" O MET G4245 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N GLN G4250 " --> pdb=" O GLN G4246 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N ILE G4251 " --> pdb=" O ILE G4247 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N SER G4252 " --> pdb=" O ALA G4248 " (cutoff:3.500A) Processing helix chain 'G' and resid 4542 through 4559 removed outlier: 3.521A pdb=" N VAL G4546 " --> pdb=" O GLY G4542 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N LYS G4550 " --> pdb=" O VAL G4546 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N ASN G4558 " --> pdb=" O TYR G4554 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N PHE G4559 " --> pdb=" O LEU G4555 " (cutoff:3.500A) Processing helix chain 'G' and resid 4560 through 4580 removed outlier: 3.572A pdb=" N PHE G4571 " --> pdb=" O LEU G4567 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N ALA G4572 " --> pdb=" O PHE G4568 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N LEU G4577 " --> pdb=" O ILE G4573 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N LEU G4578 " --> pdb=" O ASN G4574 " (cutoff:3.500A) removed outlier: 4.934A pdb=" N PHE G4579 " --> pdb=" O PHE G4575 " (cutoff:3.500A) removed outlier: 5.135A pdb=" N TYR G4580 " --> pdb=" O ILE G4576 " (cutoff:3.500A) Processing helix chain 'G' and resid 4640 through 4683 removed outlier: 4.588A pdb=" N TRP G4644 " --> pdb=" O GLU G4640 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N LEU G4648 " --> pdb=" O TRP G4644 " (cutoff:3.500A) removed outlier: 4.443A pdb=" N LEU G4649 " --> pdb=" O CYS G4645 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N ILE G4659 " --> pdb=" O PHE G4655 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N VAL G4666 " --> pdb=" O ASN G4662 " (cutoff:3.500A) Proline residue: G4667 - end of helix removed outlier: 3.568A pdb=" N ARG G4673 " --> pdb=" O VAL G4669 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N ALA G4678 " --> pdb=" O GLU G4674 " (cutoff:3.500A) Processing helix chain 'G' and resid 4696 through 4709 removed outlier: 3.565A pdb=" N GLN G4700 " --> pdb=" O ASP G4696 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N ASP G4702 " --> pdb=" O LYS G4698 " (cutoff:3.500A) removed outlier: 4.702A pdb=" N ARG G4703 " --> pdb=" O GLY G4699 " (cutoff:3.500A) removed outlier: 5.120A pdb=" N LEU G4704 " --> pdb=" O GLN G4700 " (cutoff:3.500A) removed outlier: 4.615A pdb=" N VAL G4705 " --> pdb=" O TRP G4701 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N LEU G4706 " --> pdb=" O ASP G4702 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N ASN G4707 " --> pdb=" O ARG G4703 " (cutoff:3.500A) removed outlier: 5.033A pdb=" N THR G4708 " --> pdb=" O LEU G4704 " (cutoff:3.500A) Proline residue: G4709 - end of helix Processing helix chain 'G' and resid 4719 through 4728 removed outlier: 3.634A pdb=" N LYS G4723 " --> pdb=" O PHE G4719 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N LEU G4725 " --> pdb=" O LYS G4721 " (cutoff:3.500A) Processing helix chain 'G' and resid 4733 through 4742 removed outlier: 5.135A pdb=" N GLY G4742 " --> pdb=" O ALA G4738 " (cutoff:3.500A) Processing helix chain 'G' and resid 4745 through 4755 removed outlier: 5.436A pdb=" N THR G4751 " --> pdb=" O SER G4747 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N ALA G4752 " --> pdb=" O LEU G4748 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N HIS G4753 " --> pdb=" O GLU G4749 " (cutoff:3.500A) removed outlier: 4.714A pdb=" N ASN G4754 " --> pdb=" O ILE G4750 " (cutoff:3.500A) removed outlier: 4.451A pdb=" N GLU G4755 " --> pdb=" O THR G4751 " (cutoff:3.500A) Processing helix chain 'G' and resid 4772 through 4787 removed outlier: 3.669A pdb=" N THR G4785 " --> pdb=" O GLY G4781 " (cutoff:3.500A) removed outlier: 5.574A pdb=" N ASN G4787 " --> pdb=" O ILE G4783 " (cutoff:3.500A) Processing helix chain 'G' and resid 4788 through 4803 removed outlier: 3.680A pdb=" N MET G4796 " --> pdb=" O LEU G4792 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N VAL G4797 " --> pdb=" O GLY G4793 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N SER G4799 " --> pdb=" O TYR G4795 " (cutoff:3.500A) Processing helix chain 'G' and resid 4807 through 4821 removed outlier: 4.627A pdb=" N ALA G4811 " --> pdb=" O PHE G4807 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N HIS G4812 " --> pdb=" O PHE G4808 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N LEU G4813 " --> pdb=" O PHE G4809 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N LEU G4814 " --> pdb=" O ALA G4810 " (cutoff:3.500A) removed outlier: 4.628A pdb=" N ASP G4815 " --> pdb=" O ALA G4811 " (cutoff:3.500A) removed outlier: 5.110A pdb=" N ILE G4816 " --> pdb=" O HIS G4812 " (cutoff:3.500A) removed outlier: 5.129A pdb=" N ALA G4817 " --> pdb=" O LEU G4813 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N MET G4818 " --> pdb=" O LEU G4814 " (cutoff:3.500A) removed outlier: 5.740A pdb=" N LYS G4821 " --> pdb=" O ALA G4817 " (cutoff:3.500A) Processing helix chain 'G' and resid 4822 through 4832 removed outlier: 3.962A pdb=" N VAL G4830 " --> pdb=" O ILE G4826 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N THR G4831 " --> pdb=" O LEU G4827 " (cutoff:3.500A) Processing helix chain 'G' and resid 4833 through 4858 removed outlier: 4.123A pdb=" N MET G4839 " --> pdb=" O LYS G4835 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N LEU G4843 " --> pdb=" O MET G4839 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N VAL G4848 " --> pdb=" O LEU G4844 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N VAL G4854 " --> pdb=" O LEU G4850 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N ALA G4855 " --> pdb=" O TYR G4851 " (cutoff:3.500A) Processing helix chain 'G' and resid 4878 through 4893 removed outlier: 3.710A pdb=" N MET G4887 " --> pdb=" O TYR G4883 " (cutoff:3.500A) removed outlier: 4.988A pdb=" N VAL G4891 " --> pdb=" O MET G4887 " (cutoff:3.500A) removed outlier: 5.160A pdb=" N ARG G4892 " --> pdb=" O TYR G4888 " (cutoff:3.500A) Processing helix chain 'G' and resid 4897 through 4902 removed outlier: 4.564A pdb=" N ILE G4901 " --> pdb=" O ILE G4897 " (cutoff:3.500A) removed outlier: 6.943A 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: 3.612A pdb=" N VAL G4914 " --> pdb=" O GLU G4910 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N PHE G4923 " --> pdb=" O THR G4919 " (cutoff:3.500A) Processing helix chain 'G' and resid 4928 through 4957 removed outlier: 3.533A pdb=" N ASP G4938 " --> pdb=" O GLY G4934 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N ASP G4945 " --> pdb=" O GLY G4941 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N VAL G4950 " --> pdb=" O GLN G4946 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N LYS G4951 " --> pdb=" O GLN G4947 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N MET G4954 " --> pdb=" O VAL G4950 " (cutoff:3.500A) Processing helix chain 'G' and resid 4964 through 4970 removed outlier: 4.308A pdb=" N PHE G4968 " --> pdb=" O GLY G4964 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N THR G4970 " --> pdb=" O ASP G4966 " (cutoff:3.500A) Processing helix chain 'G' and resid 4973 through 4981 removed outlier: 3.524A pdb=" N HIS G4978 " --> pdb=" O GLY G4974 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N LEU G4980 " --> pdb=" O GLU G4976 " (cutoff:3.500A) Processing helix chain 'G' and resid 4984 through 4999 removed outlier: 7.004A pdb=" N TYR G4988 " --> pdb=" O ASN G4984 " (cutoff:3.500A) removed outlier: 5.161A pdb=" N MET G4989 " --> pdb=" O LEU G4985 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N LYS G4998 " --> pdb=" O TYR G4994 " (cutoff:3.500A) removed outlier: 5.891A pdb=" N ASP G4999 " --> pdb=" O LEU G4995 " (cutoff:3.500A) Processing helix chain 'G' and resid 5004 through 5017 removed outlier: 3.610A pdb=" N TYR G5009 " --> pdb=" O GLY G5005 " (cutoff:3.500A) Processing helix chain 'G' and resid 5027 through 5033 removed outlier: 5.829A pdb=" N GLN G5031 " --> pdb=" O CYS G5027 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N TYR G5032 " --> pdb=" O PHE G5028 " (cutoff:3.500A) Processing helix chain 'G' and resid 54 through 59 Proline residue: G 59 - end of helix No H-bonds generated for 'chain 'G' and resid 54 through 59' Processing helix chain 'G' and resid 4685 through 4690 Processing helix chain 'I' and resid 61 through 66 removed outlier: 4.180A pdb=" N CYS I 65 " --> pdb=" O ASP I 61 " (cutoff:3.500A) Processing helix chain 'I' and resid 74 through 84 removed outlier: 3.505A pdb=" N GLN I 79 " --> pdb=" O VAL I 75 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ALA I 83 " --> pdb=" O GLN I 79 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N ASN I 84 " --> pdb=" O GLU I 80 " (cutoff:3.500A) Processing helix chain 'I' and resid 249 through 256 removed outlier: 4.173A pdb=" N CYS I 253 " --> pdb=" O GLY I 249 " (cutoff:3.500A) removed outlier: 6.231A pdb=" N THR I 254 " --> pdb=" O GLY I 250 " (cutoff:3.500A) removed outlier: 4.980A pdb=" N HIS I 255 " --> pdb=" O ALA I 251 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N ALA I 256 " --> pdb=" O VAL I 252 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 249 through 256' Processing helix chain 'I' and resid 308 through 313 removed outlier: 6.297A pdb=" N THR I 312 " --> pdb=" O HIS I 308 " (cutoff:3.500A) removed outlier: 4.652A 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: 3.794A pdb=" N LEU I 369 " --> pdb=" O LYS I 365 " (cutoff:3.500A) removed outlier: 3.987A pdb=" N VAL I 371 " --> pdb=" O LEU I 367 " (cutoff:3.500A) Processing helix chain 'I' and resid 395 through 422 removed outlier: 3.763A pdb=" N GLN I 399 " --> pdb=" O GLN I 395 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ALA I 401 " --> pdb=" O GLU I 397 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N ARG I 402 " --> pdb=" O SER I 398 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ILE I 404 " --> pdb=" O ALA I 400 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU I 410 " --> pdb=" O SER I 406 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N GLN I 413 " --> pdb=" O GLY I 409 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N LYS I 416 " --> pdb=" O ASN I 412 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N GLY I 417 " --> pdb=" O GLN I 413 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N PHE I 421 " --> pdb=" O GLY I 417 " (cutoff:3.500A) Processing helix chain 'I' and resid 437 through 453 removed outlier: 4.686A pdb=" N VAL I 441 " --> pdb=" O PRO I 437 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLY I 450 " --> pdb=" O GLN I 446 " (cutoff:3.500A) Processing helix chain 'I' and resid 461 through 482 removed outlier: 3.746A pdb=" N SER I 466 " --> pdb=" O GLU I 462 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ARG I 474 " --> pdb=" O SER I 470 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N PHE I 478 " --> pdb=" O ARG I 474 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N GLN I 479 " --> pdb=" O GLN I 475 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N GLU I 480 " --> pdb=" O SER I 476 " (cutoff:3.500A) removed outlier: 4.644A pdb=" N GLU I 481 " --> pdb=" O LEU I 477 " (cutoff:3.500A) removed outlier: 4.743A pdb=" N GLY I 482 " --> pdb=" O PHE I 478 " (cutoff:3.500A) Processing helix chain 'I' and resid 483 through 495 removed outlier: 4.285A pdb=" N VAL I 487 " --> pdb=" O MET I 483 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N CYS I 490 " --> pdb=" O LEU I 486 " (cutoff:3.500A) Processing helix chain 'I' and resid 499 through 504 removed outlier: 6.028A pdb=" N PHE I 503 " --> pdb=" O THR I 499 " (cutoff:3.500A) removed outlier: 3.973A 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: 3.776A pdb=" N ALA I 512 " --> pdb=" O GLY I 508 " (cutoff:3.500A) removed outlier: 5.951A pdb=" N GLU I 513 " --> pdb=" O GLU I 509 " (cutoff:3.500A) removed outlier: 5.003A pdb=" N SER I 514 " --> pdb=" O GLU I 510 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N TRP I 515 " --> pdb=" O ALA I 511 " (cutoff:3.500A) removed outlier: 4.887A pdb=" N LYS I 516 " --> pdb=" O ALA I 512 " (cutoff:3.500A) removed outlier: 5.635A pdb=" N GLU I 517 " --> pdb=" O GLU I 513 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N ILE I 518 " --> pdb=" O SER I 514 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N ILE I 530 " --> pdb=" O LEU I 526 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N ARG I 531 " --> pdb=" O ALA I 527 " (cutoff:3.500A) Processing helix chain 'I' and resid 533 through 541 removed outlier: 4.532A pdb=" N CYS I 537 " --> pdb=" O ASN I 533 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ALA I 538 " --> pdb=" O ARG I 534 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N LEU I 539 " --> pdb=" O ALA I 535 " (cutoff:3.500A) removed outlier: 4.653A pdb=" N PHE I 540 " --> pdb=" O ASN I 536 " (cutoff:3.500A) removed outlier: 5.070A pdb=" N SER I 541 " --> pdb=" O CYS I 537 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 533 through 541' Processing helix chain 'I' and resid 543 through 551 removed outlier: 3.585A pdb=" N VAL I 548 " --> pdb=" O LEU I 544 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N SER I 549 " --> pdb=" O ASP I 545 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N LYS I 550 " --> pdb=" O TRP I 546 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N LEU I 551 " --> pdb=" O VAL I 547 " (cutoff:3.500A) Processing helix chain 'I' and resid 558 through 571 removed outlier: 4.318A pdb=" N GLU I 562 " --> pdb=" O SER I 558 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N ILE I 569 " --> pdb=" O TYR I 565 " (cutoff:3.500A) removed outlier: 4.483A pdb=" N GLU I 570 " --> pdb=" O CYS I 566 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N SER I 571 " --> pdb=" O VAL I 567 " (cutoff:3.500A) Processing helix chain 'I' and resid 572 through 578 removed outlier: 3.664A pdb=" N ILE I 577 " --> pdb=" O GLU I 573 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N ILE I 578 " --> pdb=" O VAL I 574 " (cutoff:3.500A) Processing helix chain 'I' and resid 579 through 593 removed outlier: 6.746A pdb=" N ILE I 583 " --> pdb=" O GLN I 579 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LYS I 584 " --> pdb=" O GLU I 580 " (cutoff:3.500A) Processing helix chain 'I' and resid 596 through 609 removed outlier: 4.282A pdb=" N LEU I 600 " --> pdb=" O ASN I 596 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LEU I 603 " --> pdb=" O VAL I 599 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N CYS I 607 " --> pdb=" O LEU I 603 " (cutoff:3.500A) removed outlier: 4.402A pdb=" N VAL I 608 " --> pdb=" O CYS I 604 " (cutoff:3.500A) removed outlier: 4.881A pdb=" N CYS I 609 " --> pdb=" O SER I 605 " (cutoff:3.500A) Processing helix chain 'I' and resid 614 through 625 removed outlier: 3.909A pdb=" N GLN I 618 " --> pdb=" O VAL I 614 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N THR I 622 " --> pdb=" O GLN I 618 " (cutoff:3.500A) Processing helix chain 'I' and resid 865 through 890 removed outlier: 3.607A pdb=" N ILE I 870 " --> pdb=" O HIS I 866 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N GLU I 872 " --> pdb=" O GLU I 868 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N LYS I 873 " --> pdb=" O ARG I 869 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N LEU I 884 " --> pdb=" O GLU I 880 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N ARG I 886 " --> pdb=" O TRP I 882 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLN I 889 " --> pdb=" O THR I 885 " (cutoff:3.500A) Processing helix chain 'I' and resid 914 through 936 removed outlier: 4.140A pdb=" N ASN I 919 " --> pdb=" O GLU I 915 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N GLU I 927 " --> pdb=" O GLN I 923 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N THR I 928 " --> pdb=" O MET I 924 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N ALA I 934 " --> pdb=" O LYS I 930 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N LEU I 935 " --> pdb=" O THR I 931 " (cutoff:3.500A) removed outlier: 5.555A pdb=" N GLY I 936 " --> pdb=" O LEU I 932 " (cutoff:3.500A) Processing helix chain 'I' and resid 944 through 950 removed outlier: 4.680A pdb=" N ASP I 948 " --> pdb=" O GLU I 944 " (cutoff:3.500A) Processing helix chain 'I' and resid 956 through 961 removed outlier: 3.803A pdb=" N MET I 960 " --> pdb=" O PRO I 956 " (cutoff:3.500A) removed outlier: 5.487A 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: 5.593A pdb=" N THR I 983 " --> pdb=" O PRO I 979 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N LEU I 984 " --> pdb=" O ALA I 980 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N ASP I 986 " --> pdb=" O THR I 982 " (cutoff:3.500A) Processing helix chain 'I' and resid 1028 through 1050 removed outlier: 3.644A pdb=" N LYS I1032 " --> pdb=" O ASP I1028 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N LEU I1039 " --> pdb=" O ASN I1035 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N GLN I1041 " --> pdb=" O ASP I1037 " (cutoff:3.500A) removed outlier: 4.635A pdb=" N ALA I1042 " --> pdb=" O SER I1038 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N VAL I1043 " --> pdb=" O LEU I1039 " (cutoff:3.500A) removed outlier: 4.612A pdb=" N ARG I1044 " --> pdb=" O CYS I1040 " (cutoff:3.500A) removed outlier: 4.321A pdb=" N THR I1045 " --> pdb=" O GLN I1041 " (cutoff:3.500A) Processing helix chain 'I' and resid 1574 through 1580 removed outlier: 4.144A pdb=" N ALA I1578 " --> pdb=" O PRO I1574 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N MET I1579 " --> pdb=" O LEU I1575 " (cutoff:3.500A) removed outlier: 3.815A 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 1652 through 1657 removed outlier: 3.820A pdb=" N LEU I1657 " --> pdb=" O LEU I1653 " (cutoff:3.500A) Processing helix chain 'I' and resid 1658 through 1675 removed outlier: 3.728A pdb=" N TYR I1670 " --> pdb=" O THR I1666 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N ARG I1671 " --> pdb=" O LEU I1667 " (cutoff:3.500A) Processing helix chain 'I' and resid 1678 through 1690 removed outlier: 3.760A pdb=" N ALA I1684 " --> pdb=" O ARG I1680 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N CYS I1686 " --> pdb=" O ALA I1682 " (cutoff:3.500A) removed outlier: 4.494A pdb=" N SER I1687 " --> pdb=" O HIS I1683 " (cutoff:3.500A) removed outlier: 5.134A pdb=" N HIS I1688 " --> pdb=" O ALA I1684 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N VAL I1689 " --> pdb=" O LEU I1685 " (cutoff:3.500A) Processing helix chain 'I' and resid 1691 through 1701 removed outlier: 4.024A pdb=" N LEU I1695 " --> pdb=" O GLN I1691 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N LEU I1698 " --> pdb=" O LEU I1694 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N GLU I1699 " --> pdb=" O LEU I1695 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ASP I1700 " --> pdb=" O HIS I1696 " (cutoff:3.500A) removed outlier: 6.163A pdb=" N ALA I1701 " --> pdb=" O ALA I1697 " (cutoff:3.500A) Processing helix chain 'I' and resid 1707 through 1724 removed outlier: 4.043A pdb=" N TYR I1711 " --> pdb=" O LEU I1707 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N TYR I1712 " --> pdb=" O ARG I1708 " (cutoff:3.500A) removed outlier: 4.857A pdb=" N ASP I1713 " --> pdb=" O ALA I1709 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N LEU I1714 " --> pdb=" O GLY I1710 " (cutoff:3.500A) removed outlier: 4.551A pdb=" N ILE I1716 " --> pdb=" O TYR I1712 " (cutoff:3.500A) removed outlier: 5.493A pdb=" N GLU I1721 " --> pdb=" O SER I1717 " (cutoff:3.500A) removed outlier: 6.446A pdb=" N SER I1722 " --> pdb=" O ILE I1718 " (cutoff:3.500A) removed outlier: 4.839A pdb=" N ALA I1723 " --> pdb=" O HIS I1719 " (cutoff:3.500A) Processing helix chain 'I' and resid 1725 through 1732 removed outlier: 3.951A pdb=" N MET I1730 " --> pdb=" O SER I1726 " (cutoff:3.500A) removed outlier: 4.457A pdb=" N SER I1732 " --> pdb=" O ARG I1728 " (cutoff:3.500A) Processing helix chain 'I' and resid 1739 through 1745 removed outlier: 4.460A pdb=" N ILE I1745 " --> pdb=" O GLU I1741 " (cutoff:3.500A) Processing helix chain 'I' and resid 1754 through 1759 removed outlier: 3.881A pdb=" N ARG I1759 " --> pdb=" O GLY I1755 " (cutoff:3.500A) Processing helix chain 'I' and resid 1803 through 1825 removed outlier: 3.705A pdb=" N ARG I1813 " --> pdb=" O ASP I1809 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N MET I1814 " --> pdb=" O LYS I1810 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LEU I1815 " --> pdb=" O ALA I1811 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N GLY I1816 " --> pdb=" O LEU I1812 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N GLU I1817 " --> pdb=" O ARG I1813 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N GLN I1824 " --> pdb=" O ARG I1820 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N HIS I1825 " --> pdb=" O ASP I1821 " (cutoff:3.500A) Processing helix chain 'I' and resid 1833 through 1852 removed outlier: 3.516A pdb=" N VAL I1839 " --> pdb=" O GLU I1835 " (cutoff:3.500A) Proline residue: I1840 - end of helix removed outlier: 4.534A pdb=" N LYS I1843 " --> pdb=" O VAL I1839 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLY I1852 " --> pdb=" O LEU I1848 " (cutoff:3.500A) Processing helix chain 'I' and resid 1855 through 1867 removed outlier: 3.649A pdb=" N LYS I1864 " --> pdb=" O LYS I1860 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N MET I1865 " --> pdb=" O GLN I1861 " (cutoff:3.500A) removed outlier: 5.102A pdb=" N ILE I1866 " --> pdb=" O ILE I1862 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N GLU I1867 " --> pdb=" O LEU I1863 " (cutoff:3.500A) Processing helix chain 'I' and resid 1933 through 1982 removed outlier: 4.471A pdb=" N LEU I1937 " --> pdb=" O GLU I1933 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N GLN I1938 " --> pdb=" O SER I1934 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N TYR I1945 " --> pdb=" O ASN I1941 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N PHE I1946 " --> pdb=" O LEU I1942 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N GLU I1963 " --> pdb=" O ALA I1959 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N ARG I1964 " --> pdb=" O ALA I1960 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N VAL I1966 " --> pdb=" O ALA I1962 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N LYS I1968 " --> pdb=" O ARG I1964 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ASN I1972 " --> pdb=" O LYS I1968 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N ALA I1978 " --> pdb=" O ARG I1974 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LEU I1979 " --> pdb=" O SER I1975 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N LEU I1980 " --> pdb=" O ARG I1976 " (cutoff:3.500A) Processing helix chain 'I' and resid 1987 through 2000 removed outlier: 3.560A pdb=" N ARG I1994 " --> pdb=" O GLU I1990 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N THR I1995 " --> pdb=" O THR I1991 " (cutoff:3.500A) removed outlier: 4.606A pdb=" N ARG I1996 " --> pdb=" O ALA I1992 " (cutoff:3.500A) removed outlier: 4.919A pdb=" N GLU I1997 " --> pdb=" O ARG I1993 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N PHE I1998 " --> pdb=" O ARG I1994 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N SER I2000 " --> pdb=" O ARG I1996 " (cutoff:3.500A) Processing helix chain 'I' and resid 2001 through 2015 removed outlier: 3.761A pdb=" N HIS I2011 " --> pdb=" O ASN I2007 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N PHE I2012 " --> pdb=" O MET I2008 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N LYS I2013 " --> pdb=" O LEU I2009 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N GLU I2015 " --> pdb=" O HIS I2011 " (cutoff:3.500A) Processing helix chain 'I' and resid 2024 through 2043 removed outlier: 3.887A pdb=" N ARG I2028 " --> pdb=" O PRO I2024 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N GLN I2029 " --> pdb=" O GLU I2025 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N ASP I2030 " --> pdb=" O ASP I2026 " (cutoff:3.500A) removed outlier: 4.314A pdb=" N LEU I2031 " --> pdb=" O ILE I2027 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N GLN I2032 " --> pdb=" O ARG I2028 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N GLY I2043 " --> pdb=" O LEU I2039 " (cutoff:3.500A) Processing helix chain 'I' and resid 2093 through 2109 removed outlier: 3.510A pdb=" N SER I2099 " --> pdb=" O GLN I2095 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N VAL I2103 " --> pdb=" O SER I2099 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ARG I2104 " --> pdb=" O HIS I2100 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ALA I2106 " --> pdb=" O VAL I2102 " (cutoff:3.500A) removed outlier: 4.244A pdb=" N ASP I2109 " --> pdb=" O TRP I2105 " (cutoff:3.500A) Processing helix chain 'I' and resid 2113 through 2130 removed outlier: 3.926A pdb=" N VAL I2117 " --> pdb=" O SER I2113 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N ARG I2126 " --> pdb=" O SER I2122 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLN I2127 " --> pdb=" O LEU I2123 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N TYR I2128 " --> pdb=" O LEU I2124 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N GLY I2130 " --> pdb=" O ARG I2126 " (cutoff:3.500A) Processing helix chain 'I' and resid 2131 through 2138 Processing helix chain 'I' and resid 2148 through 2169 removed outlier: 3.608A pdb=" N THR I2152 " --> pdb=" O SER I2148 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N GLY I2160 " --> pdb=" O LEU I2156 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N GLN I2161 " --> pdb=" O GLU I2157 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ILE I2162 " --> pdb=" O CYS I2158 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N ILE I2167 " --> pdb=" O ARG I2163 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N VAL I2168 " --> pdb=" O SER I2164 " (cutoff:3.500A) removed outlier: 5.859A pdb=" N GLN I2169 " --> pdb=" O LEU I2165 " (cutoff:3.500A) Processing helix chain 'I' and resid 2171 through 2189 removed outlier: 3.893A pdb=" N ASN I2187 " --> pdb=" O GLY I2183 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N ASN I2188 " --> pdb=" O ASN I2184 " (cutoff:3.500A) removed outlier: 5.800A 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: 3.526A pdb=" N GLY I2202 " --> pdb=" O MET I2198 " (cutoff:3.500A) Processing helix chain 'I' and resid 2203 through 2216 removed outlier: 3.892A pdb=" N ASN I2213 " --> pdb=" O GLU I2209 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N VAL I2214 " --> pdb=" O VAL I2210 " (cutoff:3.500A) Processing helix chain 'I' and resid 2225 through 2243 removed outlier: 3.873A pdb=" N VAL I2229 " --> pdb=" O PHE I2225 " (cutoff:3.500A) removed outlier: 6.133A pdb=" N THR I2230 " --> pdb=" O PRO I2226 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N SER I2231 " --> pdb=" O LYS I2227 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N TYR I2238 " --> pdb=" O ARG I2234 " (cutoff:3.500A) removed outlier: 5.114A pdb=" N SER I2243 " --> pdb=" O PHE I2239 " (cutoff:3.500A) Processing helix chain 'I' and resid 2244 through 2255 removed outlier: 4.613A pdb=" N ARG I2248 " --> pdb=" O ARG I2244 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ASP I2252 " --> pdb=" O ARG I2248 " (cutoff:3.500A) removed outlier: 4.603A pdb=" N HIS I2253 " --> pdb=" O SER I2249 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N LEU I2254 " --> pdb=" O MET I2250 " (cutoff:3.500A) removed outlier: 5.366A pdb=" N SER I2255 " --> pdb=" O PHE I2251 " (cutoff:3.500A) Processing helix chain 'I' and resid 2256 through 2265 removed outlier: 3.895A pdb=" N ASN I2260 " --> pdb=" O TYR I2256 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLY I2262 " --> pdb=" O LEU I2258 " (cutoff:3.500A) removed outlier: 4.967A pdb=" N ILE I2263 " --> pdb=" O GLU I2259 " (cutoff:3.500A) removed outlier: 4.514A pdb=" N GLY I2264 " --> pdb=" O ASN I2260 " (cutoff:3.500A) removed outlier: 4.839A pdb=" N LEU I2265 " --> pdb=" O SER I2261 " (cutoff:3.500A) Processing helix chain 'I' and resid 2271 through 2282 removed outlier: 3.913A pdb=" N VAL I2280 " --> pdb=" O ALA I2276 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N ILE I2281 " --> pdb=" O ALA I2277 " (cutoff:3.500A) removed outlier: 4.957A pdb=" N ASP I2282 " --> pdb=" O ALA I2278 " (cutoff:3.500A) Processing helix chain 'I' and resid 2284 through 2290 removed outlier: 5.259A pdb=" N LEU I2288 " --> pdb=" O ASN I2284 " (cutoff:3.500A) removed outlier: 4.223A pdb=" N ALA I2289 " --> pdb=" O GLU I2285 " (cutoff:3.500A) Processing helix chain 'I' and resid 2291 through 2308 removed outlier: 5.954A pdb=" N LEU I2295 " --> pdb=" O GLN I2291 " (cutoff:3.500A) removed outlier: 4.483A pdb=" N GLU I2296 " --> pdb=" O GLU I2292 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N LYS I2297 " --> pdb=" O GLN I2293 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N VAL I2299 " --> pdb=" O LEU I2295 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N SER I2300 " --> pdb=" O GLU I2296 " (cutoff:3.500A) Processing helix chain 'I' and resid 2310 through 2317 removed outlier: 3.965A pdb=" N ALA I2315 " --> pdb=" O PRO I2311 " (cutoff:3.500A) removed outlier: 5.029A pdb=" N LYS I2316 " --> pdb=" O MET I2312 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N GLY I2317 " --> pdb=" O LEU I2313 " (cutoff:3.500A) Processing helix chain 'I' and resid 2324 through 2340 removed outlier: 4.018A pdb=" N GLU I2329 " --> pdb=" O PRO I2325 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N LEU I2332 " --> pdb=" O GLY I2328 " (cutoff:3.500A) removed outlier: 5.015A pdb=" N ASP I2333 " --> pdb=" O GLU I2329 " (cutoff:3.500A) removed outlier: 5.357A pdb=" N PHE I2334 " --> pdb=" O ARG I2330 " (cutoff:3.500A) removed outlier: 6.185A pdb=" N LEU I2335 " --> pdb=" O TYR I2331 " (cutoff:3.500A) removed outlier: 4.381A pdb=" N VAL I2339 " --> pdb=" O LEU I2335 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N PHE I2340 " --> pdb=" O ARG I2336 " (cutoff:3.500A) Processing helix chain 'I' and resid 2346 through 2361 removed outlier: 5.027A pdb=" N VAL I2352 " --> pdb=" O GLU I2348 " (cutoff:3.500A) removed outlier: 4.385A pdb=" N VAL I2353 " --> pdb=" O ASN I2349 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N LEU I2356 " --> pdb=" O VAL I2352 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N ARG I2359 " --> pdb=" O ARG I2355 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N LYS I2360 " --> pdb=" O LEU I2356 " (cutoff:3.500A) Proline residue: I2361 - end of helix Processing helix chain 'I' and resid 2365 through 2370 Processing helix chain 'I' and resid 2375 through 2390 removed outlier: 3.740A pdb=" N ILE I2380 " --> pdb=" O LEU I2376 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N ARG I2385 " --> pdb=" O GLU I2381 " (cutoff:3.500A) Proline residue: I2390 - end of helix Processing helix chain 'I' and resid 2417 through 2437 removed outlier: 4.200A pdb=" N ALA I2421 " --> pdb=" O HIS I2417 " (cutoff:3.500A) Processing helix chain 'I' and resid 2440 through 2447 removed outlier: 3.994A pdb=" N ALA I2445 " --> pdb=" O HIS I2441 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N GLY I2446 " --> pdb=" O LEU I2442 " (cutoff:3.500A) removed outlier: 4.218A pdb=" N LYS I2447 " --> pdb=" O ILE I2443 " (cutoff:3.500A) Processing helix chain 'I' and resid 2448 through 2462 removed outlier: 3.911A pdb=" N ARG I2452 " --> pdb=" O GLY I2448 " (cutoff:3.500A) removed outlier: 4.082A 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: 6.251A pdb=" N VAL I2467 " --> pdb=" O LEU I2463 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N GLY I2468 " --> pdb=" O ASP I2464 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LEU I2472 " --> pdb=" O GLY I2468 " (cutoff:3.500A) Proline residue: I2473 - end of helix Processing helix chain 'I' and resid 2748 through 2774 removed outlier: 3.558A pdb=" N ASP I2752 " --> pdb=" O PRO I2748 " (cutoff:3.500A) removed outlier: 4.139A pdb=" N SER I2753 " --> pdb=" O GLU I2749 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N PHE I2754 " --> pdb=" O LYS I2750 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N HIS I2763 " --> pdb=" O ALA I2759 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N PHE I2768 " --> pdb=" O GLU I2764 " (cutoff:3.500A) Processing helix chain 'I' and resid 2798 through 2807 removed outlier: 3.732A pdb=" N LYS I2802 " --> pdb=" O SER I2798 " (cutoff:3.500A) removed outlier: 4.682A pdb=" N GLU I2803 " --> pdb=" O GLU I2799 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ILE I2804 " --> pdb=" O LYS I2800 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N TYR I2805 " --> pdb=" O ASP I2801 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N TRP I2807 " --> pdb=" O GLU I2803 " (cutoff:3.500A) Processing helix chain 'I' and resid 2808 through 2820 removed outlier: 5.178A pdb=" N SER I2812 " --> pdb=" O PRO I2808 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N ALA I2815 " --> pdb=" O GLU I2811 " (cutoff:3.500A) Processing helix chain 'I' and resid 2868 through 2898 removed outlier: 4.299A pdb=" N MET I2874 " --> pdb=" O GLU I2870 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N ALA I2875 " --> pdb=" O LEU I2871 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLU I2880 " --> pdb=" O GLU I2876 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N TRP I2886 " --> pdb=" O TYR I2882 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N ALA I2896 " --> pdb=" O GLN I2892 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N LYS I2897 " --> pdb=" O GLU I2893 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N GLY I2898 " --> pdb=" O LEU I2894 " (cutoff:3.500A) Processing helix chain 'I' and resid 2912 through 2934 removed outlier: 3.746A pdb=" N LYS I2916 " --> pdb=" O THR I2912 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ALA I2917 " --> pdb=" O ALA I2913 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ARG I2918 " --> pdb=" O LYS I2914 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N ASP I2919 " --> pdb=" O GLU I2915 " (cutoff:3.500A) removed outlier: 5.164A pdb=" N ARG I2920 " --> pdb=" O LYS I2916 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N GLU I2921 " --> pdb=" O ALA I2917 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N LEU I2926 " --> pdb=" O LYS I2922 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N MET I2932 " --> pdb=" O LYS I2928 " (cutoff:3.500A) removed outlier: 4.847A pdb=" N ASN I2933 " --> pdb=" O PHE I2929 " (cutoff:3.500A) removed outlier: 4.174A pdb=" N GLY I2934 " --> pdb=" O LEU I2930 " (cutoff:3.500A) Processing helix chain 'I' and resid 3645 through 3657 removed outlier: 3.542A pdb=" N GLU I3655 " --> pdb=" O ASN I3651 " (cutoff:3.500A) Processing helix chain 'I' and resid 3667 through 3683 removed outlier: 4.425A pdb=" N ASP I3671 " --> pdb=" O HIS I3667 " (cutoff:3.500A) removed outlier: 4.777A pdb=" N ARG I3672 " --> pdb=" O SER I3668 " (cutoff:3.500A) removed outlier: 4.329A pdb=" N MET I3673 " --> pdb=" O PHE I3669 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N ILE I3674 " --> pdb=" O GLU I3670 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ASP I3675 " --> pdb=" O ASP I3671 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N ASP I3676 " --> pdb=" O ARG I3672 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N LEU I3677 " --> pdb=" O MET I3673 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N SER I3678 " --> pdb=" O ILE I3674 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N ALA I3680 " --> pdb=" O ASP I3676 " (cutoff:3.500A) removed outlier: 5.320A pdb=" N GLY I3681 " --> pdb=" O LEU I3677 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N GLU I3682 " --> pdb=" O SER I3678 " (cutoff:3.500A) removed outlier: 4.791A pdb=" N GLN I3683 " --> pdb=" O LYS I3679 " (cutoff:3.500A) Processing helix chain 'I' and resid 3696 through 3712 removed outlier: 3.541A pdb=" N LEU I3701 " --> pdb=" O PRO I3697 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N VAL I3702 " --> pdb=" O LEU I3698 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N LEU I3710 " --> pdb=" O SER I3706 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N THR I3711 " --> pdb=" O ARG I3707 " (cutoff:3.500A) removed outlier: 5.764A pdb=" N GLU I3712 " --> pdb=" O THR I3708 " (cutoff:3.500A) Processing helix chain 'I' and resid 3719 through 3741 removed outlier: 3.557A pdb=" N MET I3723 " --> pdb=" O ASP I3719 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ALA I3724 " --> pdb=" O TYR I3720 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N TYR I3725 " --> pdb=" O LEU I3721 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N CYS I3733 " --> pdb=" O MET I3729 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N HIS I3734 " --> pdb=" O ALA I3730 " (cutoff:3.500A) removed outlier: 4.156A pdb=" N LEU I3735 " --> pdb=" O LYS I3731 " (cutoff:3.500A) removed outlier: 4.929A pdb=" N GLU I3736 " --> pdb=" O SER I3732 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N GLU I3737 " --> pdb=" O CYS I3733 " (cutoff:3.500A) removed outlier: 5.076A pdb=" N GLY I3739 " --> pdb=" O LEU I3735 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N GLU I3740 " --> pdb=" O GLU I3736 " (cutoff:3.500A) Processing helix chain 'I' and resid 3752 through 3776 removed outlier: 3.588A pdb=" N TYR I3765 " --> pdb=" O GLN I3761 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N GLN I3766 " --> pdb=" O ARG I3762 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLN I3767 " --> pdb=" O LEU I3763 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N SER I3768 " --> pdb=" O LEU I3764 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N HIS I3771 " --> pdb=" O GLN I3767 " (cutoff:3.500A) removed outlier: 4.851A pdb=" N THR I3772 " --> pdb=" O SER I3768 " (cutoff:3.500A) removed outlier: 8.799A pdb=" N ARG I3773 " --> pdb=" O ARG I3769 " (cutoff:3.500A) removed outlier: 4.851A pdb=" N GLY I3774 " --> pdb=" O LEU I3770 " (cutoff:3.500A) Processing helix chain 'I' and resid 3777 through 3787 removed outlier: 3.625A pdb=" N GLN I3781 " --> pdb=" O GLU I3777 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N ILE I3783 " --> pdb=" O VAL I3779 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N CYS I3786 " --> pdb=" O MET I3782 " (cutoff:3.500A) removed outlier: 5.210A pdb=" N LYS I3787 " --> pdb=" O ILE I3783 " (cutoff:3.500A) Processing helix chain 'I' and resid 3791 through 3806 removed outlier: 3.865A pdb=" N LYS I3799 " --> pdb=" O SER I3795 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N LEU I3800 " --> pdb=" O SER I3796 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N SER I3803 " --> pdb=" O LYS I3799 " (cutoff:3.500A) Processing helix chain 'I' and resid 3809 through 3824 Processing helix chain 'I' and resid 3826 through 3839 removed outlier: 6.920A pdb=" N GLN I3830 " --> pdb=" O VAL I3826 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N SER I3831 " --> pdb=" O GLY I3827 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N CYS I3839 " --> pdb=" O LEU I3835 " (cutoff:3.500A) Processing helix chain 'I' and resid 3843 through 3857 removed outlier: 3.728A pdb=" N LYS I3852 " --> pdb=" O GLU I3848 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N GLY I3855 " --> pdb=" O ASN I3851 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N GLY I3857 " --> pdb=" O ALA I3853 " (cutoff:3.500A) Processing helix chain 'I' and resid 3863 through 3869 removed outlier: 5.306A pdb=" N ASN I3867 " --> pdb=" O GLY I3863 " (cutoff:3.500A) removed outlier: 5.118A pdb=" N ARG I3868 " --> pdb=" O THR I3864 " (cutoff:3.500A) removed outlier: 5.680A pdb=" N GLN I3869 " --> pdb=" O VAL I3865 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 3863 through 3869' Processing helix chain 'I' and resid 3880 through 3893 removed outlier: 3.663A pdb=" N PHE I3885 " --> pdb=" O THR I3881 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N CYS I3892 " --> pdb=" O LEU I3888 " (cutoff:3.500A) Processing helix chain 'I' and resid 3896 through 3905 removed outlier: 5.802A pdb=" N GLN I3900 " --> pdb=" O ASN I3896 " (cutoff:3.500A) removed outlier: 4.620A pdb=" N ASN I3901 " --> pdb=" O ASN I3897 " (cutoff:3.500A) Processing helix chain 'I' and resid 3914 through 3939 removed outlier: 3.683A pdb=" N SER I3929 " --> pdb=" O ARG I3925 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N PHE I3933 " --> pdb=" O SER I3929 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N TRP I3935 " --> pdb=" O SER I3931 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N TYR I3936 " --> pdb=" O ASP I3932 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N TYR I3937 " --> pdb=" O PHE I3933 " (cutoff:3.500A) removed outlier: 4.609A pdb=" N GLY I3939 " --> pdb=" O TRP I3935 " (cutoff:3.500A) Processing helix chain 'I' and resid 3944 through 3970 removed outlier: 3.813A pdb=" N PHE I3951 " --> pdb=" O GLY I3947 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N LYS I3953 " --> pdb=" O ARG I3949 " (cutoff:3.500A) removed outlier: 4.874A pdb=" N ALA I3954 " --> pdb=" O ASN I3950 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N GLN I3960 " --> pdb=" O SER I3956 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N TYR I3968 " --> pdb=" O SER I3964 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N ILE I3969 " --> pdb=" O LEU I3965 " (cutoff:3.500A) Processing helix chain 'I' and resid 3973 through 3984 removed outlier: 3.559A pdb=" N ALA I3981 " --> pdb=" O GLN I3977 " (cutoff:3.500A) removed outlier: 5.341A pdb=" N ARG I3984 " --> pdb=" O LEU I3980 " (cutoff:3.500A) Processing helix chain 'I' and resid 3985 through 4005 removed outlier: 3.552A pdb=" N VAL I3990 " --> pdb=" O TRP I3986 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N GLY I3991 " --> pdb=" O ASP I3987 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N PHE I3992 " --> pdb=" O ALA I3988 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N LEU I3993 " --> pdb=" O VAL I3989 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N HIS I3998 " --> pdb=" O HIS I3994 " (cutoff:3.500A) removed outlier: 4.329A pdb=" N MET I4000 " --> pdb=" O PHE I3996 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N MET I4001 " --> pdb=" O ALA I3997 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N ALA I4004 " --> pdb=" O MET I4000 " (cutoff:3.500A) removed outlier: 4.657A pdb=" N GLN I4005 " --> pdb=" O MET I4001 " (cutoff:3.500A) Processing helix chain 'I' and resid 4009 through 4032 removed outlier: 3.743A pdb=" N MET I4026 " --> pdb=" O ASP I4022 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N LEU I4027 " --> pdb=" O MET I4023 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N LEU I4031 " --> pdb=" O LEU I4027 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N GLU I4032 " --> pdb=" O LEU I4028 " (cutoff:3.500A) Processing helix chain 'I' and resid 4038 through 4052 removed outlier: 6.135A pdb=" N ARG I4042 " --> pdb=" O GLY I4038 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N GLN I4043 " --> pdb=" O MET I4039 " (cutoff:3.500A) Processing helix chain 'I' and resid 4053 through 4072 removed outlier: 3.943A pdb=" N PHE I4065 " --> pdb=" O PHE I4061 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N LYS I4067 " --> pdb=" O ASP I4063 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N LYS I4069 " --> pdb=" O PHE I4065 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ASP I4070 " --> pdb=" O LEU I4066 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N VAL I4072 " --> pdb=" O LEU I4068 " (cutoff:3.500A) Processing helix chain 'I' and resid 4074 through 4082 removed outlier: 5.158A pdb=" N TYR I4080 " --> pdb=" O ALA I4076 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N VAL I4081 " --> pdb=" O PHE I4077 " (cutoff:3.500A) removed outlier: 6.323A pdb=" N THR I4082 " --> pdb=" O GLN I4078 " (cutoff:3.500A) Processing helix chain 'I' and resid 4089 through 4101 removed outlier: 4.247A pdb=" N PHE I4093 " --> pdb=" O SER I4089 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N MET I4097 " --> pdb=" O PHE I4093 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N ASP I4098 " --> pdb=" O GLN I4094 " (cutoff:3.500A) removed outlier: 4.883A pdb=" N LYS I4101 " --> pdb=" O MET I4097 " (cutoff:3.500A) Processing helix chain 'I' and resid 4104 through 4116 removed outlier: 4.801A pdb=" N GLU I4116 " --> pdb=" O LEU I4112 " (cutoff:3.500A) Processing helix chain 'I' and resid 4124 through 4134 removed outlier: 3.518A pdb=" N ALA I4129 " --> pdb=" O PHE I4125 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N ASN I4130 " --> pdb=" O GLU I4126 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N PHE I4132 " --> pdb=" O PHE I4128 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N GLN I4133 " --> pdb=" O ALA I4129 " (cutoff:3.500A) removed outlier: 4.279A pdb=" N GLU I4134 " --> pdb=" O ASN I4130 " (cutoff:3.500A) Processing helix chain 'I' and resid 4135 through 4154 removed outlier: 4.521A pdb=" N ILE I4139 " --> pdb=" O PRO I4135 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N GLY I4140 " --> pdb=" O ALA I4136 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N LEU I4146 " --> pdb=" O ASN I4142 " (cutoff:3.500A) Processing helix chain 'I' and resid 4157 through 4168 removed outlier: 3.646A pdb=" N PHE I4163 " --> pdb=" O ARG I4159 " (cutoff:3.500A) Processing helix chain 'I' and resid 4169 through 4175 removed outlier: 3.531A pdb=" N TYR I4173 " --> pdb=" O SER I4169 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N PHE I4174 " --> pdb=" O ILE I4170 " (cutoff:3.500A) Processing helix chain 'I' and resid 4198 through 4207 removed outlier: 3.573A pdb=" N TRP I4205 " --> pdb=" O ASN I4201 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU I4206 " --> pdb=" O ARG I4202 " (cutoff:3.500A) removed outlier: 4.448A pdb=" N MET I4207 " --> pdb=" O ALA I4203 " (cutoff:3.500A) Processing helix chain 'I' and resid 4208 through 4225 removed outlier: 3.812A pdb=" N SER I4213 " --> pdb=" O GLN I4209 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N PHE I4219 " --> pdb=" O ARG I4215 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ASP I4220 " --> pdb=" O GLN I4216 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N VAL I4222 " --> pdb=" O ILE I4218 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N ASN I4223 " --> pdb=" O PHE I4219 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N GLY I4225 " --> pdb=" O VAL I4221 " (cutoff:3.500A) Processing helix chain 'I' and resid 4227 through 4252 removed outlier: 4.481A pdb=" N MET I4231 " --> pdb=" O GLU I4227 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N PHE I4234 " --> pdb=" O LYS I4230 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N VAL I4235 " --> pdb=" O MET I4231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ILE I4242 " --> pdb=" O CYS I4238 " (cutoff:3.500A) removed outlier: 4.354A pdb=" N PHE I4243 " --> pdb=" O GLU I4239 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N GLU I4244 " --> pdb=" O ASP I4240 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ALA I4249 " --> pdb=" O MET I4245 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N GLN I4250 " --> pdb=" O GLN I4246 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N ILE I4251 " --> pdb=" O ILE I4247 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N SER I4252 " --> pdb=" O ALA I4248 " (cutoff:3.500A) Processing helix chain 'I' and resid 4542 through 4559 removed outlier: 3.522A pdb=" N VAL I4546 " --> pdb=" O GLY I4542 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N LYS I4550 " --> pdb=" O VAL I4546 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N ASN I4558 " --> pdb=" O TYR I4554 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N PHE I4559 " --> pdb=" O LEU I4555 " (cutoff:3.500A) Processing helix chain 'I' and resid 4560 through 4580 removed outlier: 3.572A pdb=" N PHE I4571 " --> pdb=" O LEU I4567 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N ALA I4572 " --> pdb=" O PHE I4568 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N LEU I4577 " --> pdb=" O ILE I4573 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N LEU I4578 " --> pdb=" O ASN I4574 " (cutoff:3.500A) removed outlier: 4.934A pdb=" N PHE I4579 " --> pdb=" O PHE I4575 " (cutoff:3.500A) removed outlier: 5.134A pdb=" N TYR I4580 " --> pdb=" O ILE I4576 " (cutoff:3.500A) Processing helix chain 'I' and resid 4640 through 4683 removed outlier: 4.587A pdb=" N TRP I4644 " --> pdb=" O GLU I4640 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N LEU I4648 " --> pdb=" O TRP I4644 " (cutoff:3.500A) removed outlier: 4.444A pdb=" N LEU I4649 " --> pdb=" O CYS I4645 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N ILE I4659 " --> pdb=" O PHE I4655 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N VAL I4666 " --> pdb=" O ASN I4662 " (cutoff:3.500A) Proline residue: I4667 - end of helix removed outlier: 3.569A pdb=" N ARG I4673 " --> pdb=" O VAL I4669 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N ALA I4678 " --> pdb=" O GLU I4674 " (cutoff:3.500A) Processing helix chain 'I' and resid 4696 through 4709 removed outlier: 3.565A pdb=" N GLN I4700 " --> pdb=" O ASP I4696 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N ASP I4702 " --> pdb=" O LYS I4698 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N ARG I4703 " --> pdb=" O GLY I4699 " (cutoff:3.500A) removed outlier: 5.120A pdb=" N LEU I4704 " --> pdb=" O GLN I4700 " (cutoff:3.500A) removed outlier: 4.616A pdb=" N VAL I4705 " --> pdb=" O TRP I4701 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LEU I4706 " --> pdb=" O ASP I4702 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N ASN I4707 " --> pdb=" O ARG I4703 " (cutoff:3.500A) removed outlier: 5.034A pdb=" N THR I4708 " --> pdb=" O LEU I4704 " (cutoff:3.500A) Proline residue: I4709 - end of helix Processing helix chain 'I' and resid 4719 through 4728 removed outlier: 3.634A pdb=" N LYS I4723 " --> pdb=" O PHE I4719 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N LEU I4725 " --> pdb=" O LYS I4721 " (cutoff:3.500A) Processing helix chain 'I' and resid 4733 through 4742 removed outlier: 5.135A pdb=" N GLY I4742 " --> pdb=" O ALA I4738 " (cutoff:3.500A) Processing helix chain 'I' and resid 4745 through 4755 removed outlier: 5.436A pdb=" N THR I4751 " --> pdb=" O SER I4747 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N ALA I4752 " --> pdb=" O LEU I4748 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N HIS I4753 " --> pdb=" O GLU I4749 " (cutoff:3.500A) removed outlier: 4.715A pdb=" N ASN I4754 " --> pdb=" O ILE I4750 " (cutoff:3.500A) removed outlier: 4.451A pdb=" N GLU I4755 " --> pdb=" O THR I4751 " (cutoff:3.500A) Processing helix chain 'I' and resid 4772 through 4787 removed outlier: 3.668A pdb=" N THR I4785 " --> pdb=" O GLY I4781 " (cutoff:3.500A) removed outlier: 5.574A pdb=" N ASN I4787 " --> pdb=" O ILE I4783 " (cutoff:3.500A) Processing helix chain 'I' and resid 4788 through 4803 removed outlier: 3.680A pdb=" N MET I4796 " --> pdb=" O LEU I4792 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL I4797 " --> pdb=" O GLY I4793 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N SER I4799 " --> pdb=" O TYR I4795 " (cutoff:3.500A) Processing helix chain 'I' and resid 4807 through 4821 removed outlier: 4.627A pdb=" N ALA I4811 " --> pdb=" O PHE I4807 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N HIS I4812 " --> pdb=" O PHE I4808 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N LEU I4813 " --> pdb=" O PHE I4809 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N LEU I4814 " --> pdb=" O ALA I4810 " (cutoff:3.500A) removed outlier: 4.628A pdb=" N ASP I4815 " --> pdb=" O ALA I4811 " (cutoff:3.500A) removed outlier: 5.111A pdb=" N ILE I4816 " --> pdb=" O HIS I4812 " (cutoff:3.500A) removed outlier: 5.129A pdb=" N ALA I4817 " --> pdb=" O LEU I4813 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N MET I4818 " --> pdb=" O LEU I4814 " (cutoff:3.500A) removed outlier: 5.740A pdb=" N LYS I4821 " --> pdb=" O ALA I4817 " (cutoff:3.500A) Processing helix chain 'I' and resid 4822 through 4832 removed outlier: 3.961A pdb=" N VAL I4830 " --> pdb=" O ILE I4826 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N THR I4831 " --> pdb=" O LEU I4827 " (cutoff:3.500A) Processing helix chain 'I' and resid 4833 through 4858 removed outlier: 4.123A pdb=" N MET I4839 " --> pdb=" O LYS I4835 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N LEU I4843 " --> pdb=" O MET I4839 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N VAL I4848 " --> pdb=" O LEU I4844 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N VAL I4854 " --> pdb=" O LEU I4850 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N ALA I4855 " --> pdb=" O TYR I4851 " (cutoff:3.500A) Processing helix chain 'I' and resid 4878 through 4893 removed outlier: 3.709A pdb=" N MET I4887 " --> pdb=" O TYR I4883 " (cutoff:3.500A) removed outlier: 4.988A pdb=" N VAL I4891 " --> pdb=" O MET I4887 " (cutoff:3.500A) removed outlier: 5.160A pdb=" N ARG I4892 " --> pdb=" O TYR I4888 " (cutoff:3.500A) Processing helix chain 'I' and resid 4897 through 4902 removed outlier: 4.564A pdb=" N ILE I4901 " --> pdb=" O ILE I4897 " (cutoff:3.500A) removed outlier: 6.943A 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: 3.613A pdb=" N VAL I4914 " --> pdb=" O GLU I4910 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N PHE I4923 " --> pdb=" O THR I4919 " (cutoff:3.500A) Processing helix chain 'I' and resid 4928 through 4957 removed outlier: 3.533A pdb=" N ASP I4938 " --> pdb=" O GLY I4934 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N ASP I4945 " --> pdb=" O GLY I4941 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N VAL I4950 " --> pdb=" O GLN I4946 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N LYS I4951 " --> pdb=" O GLN I4947 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N MET I4954 " --> pdb=" O VAL I4950 " (cutoff:3.500A) Processing helix chain 'I' and resid 4964 through 4970 removed outlier: 4.309A pdb=" N PHE I4968 " --> pdb=" O GLY I4964 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N THR I4970 " --> pdb=" O ASP I4966 " (cutoff:3.500A) Processing helix chain 'I' and resid 4973 through 4981 removed outlier: 3.525A pdb=" N HIS I4978 " --> pdb=" O GLY I4974 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N LEU I4980 " --> pdb=" O GLU I4976 " (cutoff:3.500A) Processing helix chain 'I' and resid 4984 through 4999 removed outlier: 7.004A pdb=" N TYR I4988 " --> pdb=" O ASN I4984 " (cutoff:3.500A) removed outlier: 5.161A pdb=" N MET I4989 " --> pdb=" O LEU I4985 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N LYS I4998 " --> pdb=" O TYR I4994 " (cutoff:3.500A) removed outlier: 5.893A pdb=" N ASP I4999 " --> pdb=" O LEU I4995 " (cutoff:3.500A) Processing helix chain 'I' and resid 5004 through 5017 removed outlier: 3.610A pdb=" N TYR I5009 " --> pdb=" O GLY I5005 " (cutoff:3.500A) Processing helix chain 'I' and resid 5027 through 5033 removed outlier: 5.829A pdb=" N GLN I5031 " --> pdb=" O CYS I5027 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N TYR I5032 " --> pdb=" O PHE I5028 " (cutoff:3.500A) Processing helix chain 'I' and resid 54 through 59 Proline residue: I 59 - end of helix No H-bonds generated for 'chain 'I' and resid 54 through 59' Processing helix chain 'I' and resid 4685 through 4690 Processing helix chain 'E' and resid 61 through 66 removed outlier: 4.181A pdb=" N CYS E 65 " --> pdb=" O ASP E 61 " (cutoff:3.500A) Processing helix chain 'E' and resid 74 through 84 removed outlier: 3.505A pdb=" N GLN E 79 " --> pdb=" O VAL E 75 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ALA E 83 " --> pdb=" O GLN E 79 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N ASN E 84 " --> pdb=" O GLU E 80 " (cutoff:3.500A) Processing helix chain 'E' and resid 249 through 256 removed outlier: 4.172A pdb=" N CYS E 253 " --> pdb=" O GLY E 249 " (cutoff:3.500A) removed outlier: 6.232A pdb=" N THR E 254 " --> pdb=" O GLY E 250 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N HIS E 255 " --> pdb=" O ALA E 251 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N ALA E 256 " --> pdb=" O VAL E 252 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 249 through 256' Processing helix chain 'E' and resid 308 through 313 removed outlier: 6.296A pdb=" N THR E 312 " --> pdb=" O HIS E 308 " (cutoff:3.500A) removed outlier: 4.652A 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: 3.794A pdb=" N LEU E 369 " --> pdb=" O LYS E 365 " (cutoff:3.500A) removed outlier: 3.987A pdb=" N VAL E 371 " --> pdb=" O LEU E 367 " (cutoff:3.500A) Processing helix chain 'E' and resid 395 through 422 removed outlier: 3.764A pdb=" N GLN E 399 " --> pdb=" O GLN E 395 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ALA E 401 " --> pdb=" O GLU E 397 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ARG E 402 " --> pdb=" O SER E 398 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ILE E 404 " --> pdb=" O ALA E 400 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU E 410 " --> pdb=" O SER E 406 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N GLN E 413 " --> pdb=" O GLY E 409 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N LYS E 416 " --> pdb=" O ASN E 412 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N GLY E 417 " --> pdb=" O GLN E 413 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N PHE E 421 " --> pdb=" O GLY E 417 " (cutoff:3.500A) Processing helix chain 'E' and resid 437 through 453 removed outlier: 4.686A pdb=" N VAL E 441 " --> pdb=" O PRO E 437 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLY E 450 " --> pdb=" O GLN E 446 " (cutoff:3.500A) Processing helix chain 'E' and resid 461 through 482 removed outlier: 3.746A pdb=" N SER E 466 " --> pdb=" O GLU E 462 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ARG E 474 " --> pdb=" O SER E 470 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N PHE E 478 " --> pdb=" O ARG E 474 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N GLN E 479 " --> pdb=" O GLN E 475 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N GLU E 480 " --> pdb=" O SER E 476 " (cutoff:3.500A) removed outlier: 4.644A pdb=" N GLU E 481 " --> pdb=" O LEU E 477 " (cutoff:3.500A) removed outlier: 4.743A pdb=" N GLY E 482 " --> pdb=" O PHE E 478 " (cutoff:3.500A) Processing helix chain 'E' and resid 483 through 495 removed outlier: 4.286A pdb=" N VAL E 487 " --> pdb=" O MET E 483 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N CYS E 490 " --> pdb=" O LEU E 486 " (cutoff:3.500A) Processing helix chain 'E' and resid 499 through 504 removed outlier: 6.028A pdb=" N PHE E 503 " --> pdb=" O THR E 499 " (cutoff:3.500A) removed outlier: 3.973A 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: 3.775A pdb=" N ALA E 512 " --> pdb=" O GLY E 508 " (cutoff:3.500A) removed outlier: 5.952A pdb=" N GLU E 513 " --> pdb=" O GLU E 509 " (cutoff:3.500A) removed outlier: 5.001A pdb=" N SER E 514 " --> pdb=" O GLU E 510 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N TRP E 515 " --> pdb=" O ALA E 511 " (cutoff:3.500A) removed outlier: 4.888A pdb=" N LYS E 516 " --> pdb=" O ALA E 512 " (cutoff:3.500A) removed outlier: 5.635A pdb=" N GLU E 517 " --> pdb=" O GLU E 513 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ILE E 518 " --> pdb=" O SER E 514 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N ILE E 530 " --> pdb=" O LEU E 526 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N ARG E 531 " --> pdb=" O ALA E 527 " (cutoff:3.500A) Processing helix chain 'E' and resid 533 through 541 removed outlier: 4.532A pdb=" N CYS E 537 " --> pdb=" O ASN E 533 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ALA E 538 " --> pdb=" O ARG E 534 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N LEU E 539 " --> pdb=" O ALA E 535 " (cutoff:3.500A) removed outlier: 4.653A pdb=" N PHE E 540 " --> pdb=" O ASN E 536 " (cutoff:3.500A) removed outlier: 5.070A pdb=" N SER E 541 " --> pdb=" O CYS E 537 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 533 through 541' Processing helix chain 'E' and resid 543 through 551 removed outlier: 3.585A pdb=" N VAL E 548 " --> pdb=" O LEU E 544 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N SER E 549 " --> pdb=" O ASP E 545 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N LYS E 550 " --> pdb=" O TRP E 546 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N LEU E 551 " --> pdb=" O VAL E 547 " (cutoff:3.500A) Processing helix chain 'E' and resid 558 through 571 removed outlier: 4.318A pdb=" N GLU E 562 " --> pdb=" O SER E 558 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N ILE E 569 " --> pdb=" O TYR E 565 " (cutoff:3.500A) removed outlier: 4.483A pdb=" N GLU E 570 " --> pdb=" O CYS E 566 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N SER E 571 " --> pdb=" O VAL E 567 " (cutoff:3.500A) Processing helix chain 'E' and resid 572 through 578 removed outlier: 3.663A pdb=" N ILE E 577 " --> pdb=" O GLU E 573 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N ILE E 578 " --> pdb=" O VAL E 574 " (cutoff:3.500A) Processing helix chain 'E' and resid 579 through 593 removed outlier: 6.746A pdb=" N ILE E 583 " --> pdb=" O GLN E 579 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LYS E 584 " --> pdb=" O GLU E 580 " (cutoff:3.500A) Processing helix chain 'E' and resid 596 through 609 removed outlier: 4.283A pdb=" N LEU E 600 " --> pdb=" O ASN E 596 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LEU E 603 " --> pdb=" O VAL E 599 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N CYS E 607 " --> pdb=" O LEU E 603 " (cutoff:3.500A) removed outlier: 4.402A pdb=" N VAL E 608 " --> pdb=" O CYS E 604 " (cutoff:3.500A) removed outlier: 4.881A pdb=" N CYS E 609 " --> pdb=" O SER E 605 " (cutoff:3.500A) Processing helix chain 'E' and resid 614 through 625 removed outlier: 3.909A pdb=" N GLN E 618 " --> pdb=" O VAL E 614 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N THR E 622 " --> pdb=" O GLN E 618 " (cutoff:3.500A) Processing helix chain 'E' and resid 865 through 890 removed outlier: 3.607A pdb=" N ILE E 870 " --> pdb=" O HIS E 866 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N GLU E 872 " --> pdb=" O GLU E 868 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N LYS E 873 " --> pdb=" O ARG E 869 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N LEU E 884 " --> pdb=" O GLU E 880 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N ARG E 886 " --> pdb=" O TRP E 882 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLN E 889 " --> pdb=" O THR E 885 " (cutoff:3.500A) Processing helix chain 'E' and resid 914 through 936 removed outlier: 4.140A pdb=" N ASN E 919 " --> pdb=" O GLU E 915 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N GLU E 927 " --> pdb=" O GLN E 923 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N THR E 928 " --> pdb=" O MET E 924 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N ALA E 934 " --> pdb=" O LYS E 930 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N LEU E 935 " --> pdb=" O THR E 931 " (cutoff:3.500A) removed outlier: 5.555A pdb=" N GLY E 936 " --> pdb=" O LEU E 932 " (cutoff:3.500A) Processing helix chain 'E' and resid 944 through 950 removed outlier: 4.680A pdb=" N ASP E 948 " --> pdb=" O GLU E 944 " (cutoff:3.500A) Processing helix chain 'E' and resid 956 through 961 removed outlier: 3.803A pdb=" N MET E 960 " --> pdb=" O PRO E 956 " (cutoff:3.500A) removed outlier: 5.488A 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: 5.593A pdb=" N THR E 983 " --> pdb=" O PRO E 979 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N LEU E 984 " --> pdb=" O ALA E 980 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N ASP E 986 " --> pdb=" O THR E 982 " (cutoff:3.500A) Processing helix chain 'E' and resid 1028 through 1050 removed outlier: 3.645A pdb=" N LYS E1032 " --> pdb=" O ASP E1028 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N LEU E1039 " --> pdb=" O ASN E1035 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N GLN E1041 " --> pdb=" O ASP E1037 " (cutoff:3.500A) removed outlier: 4.635A pdb=" N ALA E1042 " --> pdb=" O SER E1038 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N VAL E1043 " --> pdb=" O LEU E1039 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N ARG E1044 " --> pdb=" O CYS E1040 " (cutoff:3.500A) removed outlier: 4.321A pdb=" N THR E1045 " --> pdb=" O GLN E1041 " (cutoff:3.500A) Processing helix chain 'E' and resid 1574 through 1580 removed outlier: 4.145A pdb=" N ALA E1578 " --> pdb=" O PRO E1574 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N MET E1579 " --> pdb=" O LEU E1575 " (cutoff:3.500A) removed outlier: 3.815A 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 1652 through 1657 removed outlier: 3.820A pdb=" N LEU E1657 " --> pdb=" O LEU E1653 " (cutoff:3.500A) Processing helix chain 'E' and resid 1658 through 1675 removed outlier: 3.729A pdb=" N TYR E1670 " --> pdb=" O THR E1666 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N ARG E1671 " --> pdb=" O LEU E1667 " (cutoff:3.500A) Processing helix chain 'E' and resid 1678 through 1690 removed outlier: 3.760A pdb=" N ALA E1684 " --> pdb=" O ARG E1680 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N CYS E1686 " --> pdb=" O ALA E1682 " (cutoff:3.500A) removed outlier: 4.493A pdb=" N SER E1687 " --> pdb=" O HIS E1683 " (cutoff:3.500A) removed outlier: 5.134A pdb=" N HIS E1688 " --> pdb=" O ALA E1684 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N VAL E1689 " --> pdb=" O LEU E1685 " (cutoff:3.500A) Processing helix chain 'E' and resid 1691 through 1701 removed outlier: 4.024A pdb=" N LEU E1695 " --> pdb=" O GLN E1691 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N LEU E1698 " --> pdb=" O LEU E1694 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N GLU E1699 " --> pdb=" O LEU E1695 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ASP E1700 " --> pdb=" O HIS E1696 " (cutoff:3.500A) removed outlier: 6.163A pdb=" N ALA E1701 " --> pdb=" O ALA E1697 " (cutoff:3.500A) Processing helix chain 'E' and resid 1707 through 1724 removed outlier: 4.043A pdb=" N TYR E1711 " --> pdb=" O LEU E1707 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N TYR E1712 " --> pdb=" O ARG E1708 " (cutoff:3.500A) removed outlier: 4.857A pdb=" N ASP E1713 " --> pdb=" O ALA E1709 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N LEU E1714 " --> pdb=" O GLY E1710 " (cutoff:3.500A) removed outlier: 4.551A pdb=" N ILE E1716 " --> pdb=" O TYR E1712 " (cutoff:3.500A) removed outlier: 5.493A pdb=" N GLU E1721 " --> pdb=" O SER E1717 " (cutoff:3.500A) removed outlier: 6.446A pdb=" N SER E1722 " --> pdb=" O ILE E1718 " (cutoff:3.500A) removed outlier: 4.839A pdb=" N ALA E1723 " --> pdb=" O HIS E1719 " (cutoff:3.500A) Processing helix chain 'E' and resid 1725 through 1732 removed outlier: 3.951A pdb=" N MET E1730 " --> pdb=" O SER E1726 " (cutoff:3.500A) removed outlier: 4.458A pdb=" N SER E1732 " --> pdb=" O ARG E1728 " (cutoff:3.500A) Processing helix chain 'E' and resid 1739 through 1745 removed outlier: 4.460A pdb=" N ILE E1745 " --> pdb=" O GLU E1741 " (cutoff:3.500A) Processing helix chain 'E' and resid 1754 through 1759 removed outlier: 3.881A pdb=" N ARG E1759 " --> pdb=" O GLY E1755 " (cutoff:3.500A) Processing helix chain 'E' and resid 1803 through 1825 removed outlier: 3.704A pdb=" N ARG E1813 " --> pdb=" O ASP E1809 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N MET E1814 " --> pdb=" O LYS E1810 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LEU E1815 " --> pdb=" O ALA E1811 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N GLY E1816 " --> pdb=" O LEU E1812 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLU E1817 " --> pdb=" O ARG E1813 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N GLN E1824 " --> pdb=" O ARG E1820 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N HIS E1825 " --> pdb=" O ASP E1821 " (cutoff:3.500A) Processing helix chain 'E' and resid 1833 through 1852 removed outlier: 3.516A pdb=" N VAL E1839 " --> pdb=" O GLU E1835 " (cutoff:3.500A) Proline residue: E1840 - end of helix removed outlier: 4.533A pdb=" N LYS E1843 " --> pdb=" O VAL E1839 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLY E1852 " --> pdb=" O LEU E1848 " (cutoff:3.500A) Processing helix chain 'E' and resid 1855 through 1867 removed outlier: 3.649A pdb=" N LYS E1864 " --> pdb=" O LYS E1860 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N MET E1865 " --> pdb=" O GLN E1861 " (cutoff:3.500A) removed outlier: 5.102A pdb=" N ILE E1866 " --> pdb=" O ILE E1862 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N GLU E1867 " --> pdb=" O LEU E1863 " (cutoff:3.500A) Processing helix chain 'E' and resid 1933 through 1982 removed outlier: 4.473A pdb=" N LEU E1937 " --> pdb=" O GLU E1933 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N GLN E1938 " --> pdb=" O SER E1934 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N TYR E1945 " --> pdb=" O ASN E1941 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N PHE E1946 " --> pdb=" O LEU E1942 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N GLU E1963 " --> pdb=" O ALA E1959 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N ARG E1964 " --> pdb=" O ALA E1960 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N VAL E1966 " --> pdb=" O ALA E1962 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N LYS E1968 " --> pdb=" O ARG E1964 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ASN E1972 " --> pdb=" O LYS E1968 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N ALA E1978 " --> pdb=" O ARG E1974 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N LEU E1979 " --> pdb=" O SER E1975 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N LEU E1980 " --> pdb=" O ARG E1976 " (cutoff:3.500A) Processing helix chain 'E' and resid 1987 through 2000 removed outlier: 3.560A pdb=" N ARG E1994 " --> pdb=" O GLU E1990 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N THR E1995 " --> pdb=" O THR E1991 " (cutoff:3.500A) removed outlier: 4.607A pdb=" N ARG E1996 " --> pdb=" O ALA E1992 " (cutoff:3.500A) removed outlier: 4.920A pdb=" N GLU E1997 " --> pdb=" O ARG E1993 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N PHE E1998 " --> pdb=" O ARG E1994 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N SER E2000 " --> pdb=" O ARG E1996 " (cutoff:3.500A) Processing helix chain 'E' and resid 2001 through 2015 removed outlier: 3.762A pdb=" N HIS E2011 " --> pdb=" O ASN E2007 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N PHE E2012 " --> pdb=" O MET E2008 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N LYS E2013 " --> pdb=" O LEU E2009 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N GLU E2015 " --> pdb=" O HIS E2011 " (cutoff:3.500A) Processing helix chain 'E' and resid 2024 through 2043 removed outlier: 3.888A pdb=" N ARG E2028 " --> pdb=" O PRO E2024 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N GLN E2029 " --> pdb=" O GLU E2025 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N ASP E2030 " --> pdb=" O ASP E2026 " (cutoff:3.500A) removed outlier: 4.314A pdb=" N LEU E2031 " --> pdb=" O ILE E2027 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N GLN E2032 " --> pdb=" O ARG E2028 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N GLY E2043 " --> pdb=" O LEU E2039 " (cutoff:3.500A) Processing helix chain 'E' and resid 2093 through 2109 removed outlier: 3.510A pdb=" N SER E2099 " --> pdb=" O GLN E2095 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N VAL E2103 " --> pdb=" O SER E2099 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ARG E2104 " --> pdb=" O HIS E2100 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ALA E2106 " --> pdb=" O VAL E2102 " (cutoff:3.500A) removed outlier: 4.244A pdb=" N ASP E2109 " --> pdb=" O TRP E2105 " (cutoff:3.500A) Processing helix chain 'E' and resid 2113 through 2130 removed outlier: 3.925A pdb=" N VAL E2117 " --> pdb=" O SER E2113 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ARG E2126 " --> pdb=" O SER E2122 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N GLN E2127 " --> pdb=" O LEU E2123 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N TYR E2128 " --> pdb=" O LEU E2124 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N GLY E2130 " --> pdb=" O ARG E2126 " (cutoff:3.500A) Processing helix chain 'E' and resid 2131 through 2138 Processing helix chain 'E' and resid 2148 through 2169 removed outlier: 3.608A pdb=" N THR E2152 " --> pdb=" O SER E2148 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N GLY E2160 " --> pdb=" O LEU E2156 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N GLN E2161 " --> pdb=" O GLU E2157 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ILE E2162 " --> pdb=" O CYS E2158 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N ILE E2167 " --> pdb=" O ARG E2163 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N VAL E2168 " --> pdb=" O SER E2164 " (cutoff:3.500A) removed outlier: 5.860A pdb=" N GLN E2169 " --> pdb=" O LEU E2165 " (cutoff:3.500A) Processing helix chain 'E' and resid 2171 through 2189 removed outlier: 3.893A pdb=" N ASN E2187 " --> pdb=" O GLY E2183 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N ASN E2188 " --> pdb=" O ASN E2184 " (cutoff:3.500A) removed outlier: 5.799A 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: 3.525A pdb=" N GLY E2202 " --> pdb=" O MET E2198 " (cutoff:3.500A) Processing helix chain 'E' and resid 2203 through 2216 removed outlier: 3.892A pdb=" N ASN E2213 " --> pdb=" O GLU E2209 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N VAL E2214 " --> pdb=" O VAL E2210 " (cutoff:3.500A) Processing helix chain 'E' and resid 2225 through 2243 removed outlier: 3.873A pdb=" N VAL E2229 " --> pdb=" O PHE E2225 " (cutoff:3.500A) removed outlier: 6.132A pdb=" N THR E2230 " --> pdb=" O PRO E2226 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N SER E2231 " --> pdb=" O LYS E2227 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N TYR E2238 " --> pdb=" O ARG E2234 " (cutoff:3.500A) removed outlier: 5.114A pdb=" N SER E2243 " --> pdb=" O PHE E2239 " (cutoff:3.500A) Processing helix chain 'E' and resid 2244 through 2255 removed outlier: 4.612A pdb=" N ARG E2248 " --> pdb=" O ARG E2244 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ASP E2252 " --> pdb=" O ARG E2248 " (cutoff:3.500A) removed outlier: 4.602A pdb=" N HIS E2253 " --> pdb=" O SER E2249 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N LEU E2254 " --> pdb=" O MET E2250 " (cutoff:3.500A) removed outlier: 5.366A pdb=" N SER E2255 " --> pdb=" O PHE E2251 " (cutoff:3.500A) Processing helix chain 'E' and resid 2256 through 2265 removed outlier: 3.895A pdb=" N ASN E2260 " --> pdb=" O TYR E2256 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N GLY E2262 " --> pdb=" O LEU E2258 " (cutoff:3.500A) removed outlier: 4.967A pdb=" N ILE E2263 " --> pdb=" O GLU E2259 " (cutoff:3.500A) removed outlier: 4.515A pdb=" N GLY E2264 " --> pdb=" O ASN E2260 " (cutoff:3.500A) removed outlier: 4.840A pdb=" N LEU E2265 " --> pdb=" O SER E2261 " (cutoff:3.500A) Processing helix chain 'E' and resid 2271 through 2282 removed outlier: 3.913A pdb=" N VAL E2280 " --> pdb=" O ALA E2276 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N ILE E2281 " --> pdb=" O ALA E2277 " (cutoff:3.500A) removed outlier: 4.957A pdb=" N ASP E2282 " --> pdb=" O ALA E2278 " (cutoff:3.500A) Processing helix chain 'E' and resid 2284 through 2290 removed outlier: 5.259A pdb=" N LEU E2288 " --> pdb=" O ASN E2284 " (cutoff:3.500A) removed outlier: 4.223A pdb=" N ALA E2289 " --> pdb=" O GLU E2285 " (cutoff:3.500A) Processing helix chain 'E' and resid 2291 through 2308 removed outlier: 5.955A pdb=" N LEU E2295 " --> pdb=" O GLN E2291 " (cutoff:3.500A) removed outlier: 4.484A pdb=" N GLU E2296 " --> pdb=" O GLU E2292 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N LYS E2297 " --> pdb=" O GLN E2293 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N VAL E2299 " --> pdb=" O LEU E2295 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N SER E2300 " --> pdb=" O GLU E2296 " (cutoff:3.500A) Processing helix chain 'E' and resid 2310 through 2317 removed outlier: 3.964A pdb=" N ALA E2315 " --> pdb=" O PRO E2311 " (cutoff:3.500A) removed outlier: 5.029A pdb=" N LYS E2316 " --> pdb=" O MET E2312 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N GLY E2317 " --> pdb=" O LEU E2313 " (cutoff:3.500A) Processing helix chain 'E' and resid 2324 through 2340 removed outlier: 4.017A pdb=" N GLU E2329 " --> pdb=" O PRO E2325 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N LEU E2332 " --> pdb=" O GLY E2328 " (cutoff:3.500A) removed outlier: 5.015A pdb=" N ASP E2333 " --> pdb=" O GLU E2329 " (cutoff:3.500A) removed outlier: 5.357A pdb=" N PHE E2334 " --> pdb=" O ARG E2330 " (cutoff:3.500A) removed outlier: 6.184A pdb=" N LEU E2335 " --> pdb=" O TYR E2331 " (cutoff:3.500A) removed outlier: 4.380A pdb=" N VAL E2339 " --> pdb=" O LEU E2335 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N PHE E2340 " --> pdb=" O ARG E2336 " (cutoff:3.500A) Processing helix chain 'E' and resid 2346 through 2361 removed outlier: 5.027A pdb=" N VAL E2352 " --> pdb=" O GLU E2348 " (cutoff:3.500A) removed outlier: 4.385A pdb=" N VAL E2353 " --> pdb=" O ASN E2349 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N LEU E2356 " --> pdb=" O VAL E2352 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N ARG E2359 " --> pdb=" O ARG E2355 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N LYS E2360 " --> pdb=" O LEU E2356 " (cutoff:3.500A) Proline residue: E2361 - end of helix Processing helix chain 'E' and resid 2365 through 2370 Processing helix chain 'E' and resid 2375 through 2390 removed outlier: 3.740A pdb=" N ILE E2380 " --> pdb=" O LEU E2376 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N ARG E2385 " --> pdb=" O GLU E2381 " (cutoff:3.500A) Proline residue: E2390 - end of helix Processing helix chain 'E' and resid 2417 through 2437 removed outlier: 4.200A pdb=" N ALA E2421 " --> pdb=" O HIS E2417 " (cutoff:3.500A) Processing helix chain 'E' and resid 2440 through 2447 removed outlier: 3.994A pdb=" N ALA E2445 " --> pdb=" O HIS E2441 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N GLY E2446 " --> pdb=" O LEU E2442 " (cutoff:3.500A) removed outlier: 4.218A pdb=" N LYS E2447 " --> pdb=" O ILE E2443 " (cutoff:3.500A) Processing helix chain 'E' and resid 2448 through 2462 removed outlier: 3.911A pdb=" N ARG E2452 " --> pdb=" O GLY E2448 " (cutoff:3.500A) removed outlier: 4.083A 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: 6.250A pdb=" N VAL E2467 " --> pdb=" O LEU E2463 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N GLY E2468 " --> pdb=" O ASP E2464 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LEU E2472 " --> pdb=" O GLY E2468 " (cutoff:3.500A) Proline residue: E2473 - end of helix Processing helix chain 'E' and resid 2748 through 2774 removed outlier: 3.558A pdb=" N ASP E2752 " --> pdb=" O PRO E2748 " (cutoff:3.500A) removed outlier: 4.139A pdb=" N SER E2753 " --> pdb=" O GLU E2749 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N PHE E2754 " --> pdb=" O LYS E2750 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N HIS E2763 " --> pdb=" O ALA E2759 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N PHE E2768 " --> pdb=" O GLU E2764 " (cutoff:3.500A) Processing helix chain 'E' and resid 2798 through 2807 removed outlier: 3.732A pdb=" N LYS E2802 " --> pdb=" O SER E2798 " (cutoff:3.500A) removed outlier: 4.682A pdb=" N GLU E2803 " --> pdb=" O GLU E2799 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ILE E2804 " --> pdb=" O LYS E2800 " (cutoff:3.500A) removed outlier: 4.146A pdb=" N TYR E2805 " --> pdb=" O ASP E2801 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N TRP E2807 " --> pdb=" O GLU E2803 " (cutoff:3.500A) Processing helix chain 'E' and resid 2808 through 2820 removed outlier: 5.179A pdb=" N SER E2812 " --> pdb=" O PRO E2808 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N ALA E2815 " --> pdb=" O GLU E2811 " (cutoff:3.500A) Processing helix chain 'E' and resid 2868 through 2898 removed outlier: 4.299A pdb=" N MET E2874 " --> pdb=" O GLU E2870 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N ALA E2875 " --> pdb=" O LEU E2871 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLU E2880 " --> pdb=" O GLU E2876 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N TRP E2886 " --> pdb=" O TYR E2882 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N ALA E2896 " --> pdb=" O GLN E2892 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N LYS E2897 " --> pdb=" O GLU E2893 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N GLY E2898 " --> pdb=" O LEU E2894 " (cutoff:3.500A) Processing helix chain 'E' and resid 2912 through 2934 removed outlier: 3.746A pdb=" N LYS E2916 " --> pdb=" O THR E2912 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N ALA E2917 " --> pdb=" O ALA E2913 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ARG E2918 " --> pdb=" O LYS E2914 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N ASP E2919 " --> pdb=" O GLU E2915 " (cutoff:3.500A) removed outlier: 5.164A pdb=" N ARG E2920 " --> pdb=" O LYS E2916 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N GLU E2921 " --> pdb=" O ALA E2917 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N LEU E2926 " --> pdb=" O LYS E2922 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N MET E2932 " --> pdb=" O LYS E2928 " (cutoff:3.500A) removed outlier: 4.848A pdb=" N ASN E2933 " --> pdb=" O PHE E2929 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N GLY E2934 " --> pdb=" O LEU E2930 " (cutoff:3.500A) Processing helix chain 'E' and resid 3645 through 3657 removed outlier: 3.542A pdb=" N GLU E3655 " --> pdb=" O ASN E3651 " (cutoff:3.500A) Processing helix chain 'E' and resid 3667 through 3683 removed outlier: 4.425A pdb=" N ASP E3671 " --> pdb=" O HIS E3667 " (cutoff:3.500A) removed outlier: 4.778A pdb=" N ARG E3672 " --> pdb=" O SER E3668 " (cutoff:3.500A) removed outlier: 4.329A pdb=" N MET E3673 " --> pdb=" O PHE E3669 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N ILE E3674 " --> pdb=" O GLU E3670 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ASP E3675 " --> pdb=" O ASP E3671 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ASP E3676 " --> pdb=" O ARG E3672 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N LEU E3677 " --> pdb=" O MET E3673 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N SER E3678 " --> pdb=" O ILE E3674 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N ALA E3680 " --> pdb=" O ASP E3676 " (cutoff:3.500A) removed outlier: 5.321A pdb=" N GLY E3681 " --> pdb=" O LEU E3677 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N GLU E3682 " --> pdb=" O SER E3678 " (cutoff:3.500A) removed outlier: 4.792A pdb=" N GLN E3683 " --> pdb=" O LYS E3679 " (cutoff:3.500A) Processing helix chain 'E' and resid 3696 through 3712 removed outlier: 3.541A pdb=" N LEU E3701 " --> pdb=" O PRO E3697 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N VAL E3702 " --> pdb=" O LEU E3698 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N LEU E3710 " --> pdb=" O SER E3706 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N THR E3711 " --> pdb=" O ARG E3707 " (cutoff:3.500A) removed outlier: 5.764A pdb=" N GLU E3712 " --> pdb=" O THR E3708 " (cutoff:3.500A) Processing helix chain 'E' and resid 3719 through 3741 removed outlier: 3.557A pdb=" N MET E3723 " --> pdb=" O ASP E3719 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ALA E3724 " --> pdb=" O TYR E3720 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N TYR E3725 " --> pdb=" O LEU E3721 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N CYS E3733 " --> pdb=" O MET E3729 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N HIS E3734 " --> pdb=" O ALA E3730 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N LEU E3735 " --> pdb=" O LYS E3731 " (cutoff:3.500A) removed outlier: 4.928A pdb=" N GLU E3736 " --> pdb=" O SER E3732 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N GLU E3737 " --> pdb=" O CYS E3733 " (cutoff:3.500A) removed outlier: 5.076A pdb=" N GLY E3739 " --> pdb=" O LEU E3735 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N GLU E3740 " --> pdb=" O GLU E3736 " (cutoff:3.500A) Processing helix chain 'E' and resid 3752 through 3776 removed outlier: 3.587A pdb=" N TYR E3765 " --> pdb=" O GLN E3761 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N GLN E3766 " --> pdb=" O ARG E3762 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLN E3767 " --> pdb=" O LEU E3763 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N SER E3768 " --> pdb=" O LEU E3764 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N HIS E3771 " --> pdb=" O GLN E3767 " (cutoff:3.500A) removed outlier: 4.850A pdb=" N THR E3772 " --> pdb=" O SER E3768 " (cutoff:3.500A) removed outlier: 8.800A pdb=" N ARG E3773 " --> pdb=" O ARG E3769 " (cutoff:3.500A) removed outlier: 4.850A pdb=" N GLY E3774 " --> pdb=" O LEU E3770 " (cutoff:3.500A) Processing helix chain 'E' and resid 3777 through 3787 removed outlier: 3.625A pdb=" N GLN E3781 " --> pdb=" O GLU E3777 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N ILE E3783 " --> pdb=" O VAL E3779 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N CYS E3786 " --> pdb=" O MET E3782 " (cutoff:3.500A) removed outlier: 5.211A pdb=" N LYS E3787 " --> pdb=" O ILE E3783 " (cutoff:3.500A) Processing helix chain 'E' and resid 3791 through 3806 removed outlier: 3.866A pdb=" N LYS E3799 " --> pdb=" O SER E3795 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N LEU E3800 " --> pdb=" O SER E3796 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N SER E3803 " --> pdb=" O LYS E3799 " (cutoff:3.500A) Processing helix chain 'E' and resid 3809 through 3824 Processing helix chain 'E' and resid 3826 through 3839 removed outlier: 6.920A pdb=" N GLN E3830 " --> pdb=" O VAL E3826 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N SER E3831 " --> pdb=" O GLY E3827 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N CYS E3839 " --> pdb=" O LEU E3835 " (cutoff:3.500A) Processing helix chain 'E' and resid 3843 through 3857 removed outlier: 3.728A pdb=" N LYS E3852 " --> pdb=" O GLU E3848 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N GLY E3855 " --> pdb=" O ASN E3851 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N GLY E3857 " --> pdb=" O ALA E3853 " (cutoff:3.500A) Processing helix chain 'E' and resid 3863 through 3869 removed outlier: 5.306A pdb=" N ASN E3867 " --> pdb=" O GLY E3863 " (cutoff:3.500A) removed outlier: 5.117A pdb=" N ARG E3868 " --> pdb=" O THR E3864 " (cutoff:3.500A) removed outlier: 5.681A pdb=" N GLN E3869 " --> pdb=" O VAL E3865 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 3863 through 3869' Processing helix chain 'E' and resid 3880 through 3893 removed outlier: 3.664A pdb=" N PHE E3885 " --> pdb=" O THR E3881 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N CYS E3892 " --> pdb=" O LEU E3888 " (cutoff:3.500A) Processing helix chain 'E' and resid 3896 through 3905 removed outlier: 5.801A pdb=" N GLN E3900 " --> pdb=" O ASN E3896 " (cutoff:3.500A) removed outlier: 4.620A pdb=" N ASN E3901 " --> pdb=" O ASN E3897 " (cutoff:3.500A) Processing helix chain 'E' and resid 3914 through 3939 removed outlier: 3.683A pdb=" N SER E3929 " --> pdb=" O ARG E3925 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N PHE E3933 " --> pdb=" O SER E3929 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N TRP E3935 " --> pdb=" O SER E3931 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N TYR E3936 " --> pdb=" O ASP E3932 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N TYR E3937 " --> pdb=" O PHE E3933 " (cutoff:3.500A) removed outlier: 4.608A pdb=" N GLY E3939 " --> pdb=" O TRP E3935 " (cutoff:3.500A) Processing helix chain 'E' and resid 3944 through 3970 removed outlier: 3.814A pdb=" N PHE E3951 " --> pdb=" O GLY E3947 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N LYS E3953 " --> pdb=" O ARG E3949 " (cutoff:3.500A) removed outlier: 4.874A pdb=" N ALA E3954 " --> pdb=" O ASN E3950 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLN E3960 " --> pdb=" O SER E3956 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N TYR E3968 " --> pdb=" O SER E3964 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N ILE E3969 " --> pdb=" O LEU E3965 " (cutoff:3.500A) Processing helix chain 'E' and resid 3973 through 3984 removed outlier: 3.560A pdb=" N ALA E3981 " --> pdb=" O GLN E3977 " (cutoff:3.500A) removed outlier: 5.341A pdb=" N ARG E3984 " --> pdb=" O LEU E3980 " (cutoff:3.500A) Processing helix chain 'E' and resid 3985 through 4005 removed outlier: 3.551A pdb=" N VAL E3990 " --> pdb=" O TRP E3986 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N GLY E3991 " --> pdb=" O ASP E3987 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N PHE E3992 " --> pdb=" O ALA E3988 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N LEU E3993 " --> pdb=" O VAL E3989 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N HIS E3998 " --> pdb=" O HIS E3994 " (cutoff:3.500A) removed outlier: 4.329A pdb=" N MET E4000 " --> pdb=" O PHE E3996 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N MET E4001 " --> pdb=" O ALA E3997 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N ALA E4004 " --> pdb=" O MET E4000 " (cutoff:3.500A) removed outlier: 4.657A pdb=" N GLN E4005 " --> pdb=" O MET E4001 " (cutoff:3.500A) Processing helix chain 'E' and resid 4009 through 4032 removed outlier: 3.744A pdb=" N MET E4026 " --> pdb=" O ASP E4022 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LEU E4027 " --> pdb=" O MET E4023 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N LEU E4031 " --> pdb=" O LEU E4027 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N GLU E4032 " --> pdb=" O LEU E4028 " (cutoff:3.500A) Processing helix chain 'E' and resid 4038 through 4052 removed outlier: 6.135A pdb=" N ARG E4042 " --> pdb=" O GLY E4038 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N GLN E4043 " --> pdb=" O MET E4039 " (cutoff:3.500A) Processing helix chain 'E' and resid 4053 through 4072 removed outlier: 3.943A pdb=" N PHE E4065 " --> pdb=" O PHE E4061 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N LYS E4067 " --> pdb=" O ASP E4063 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N LYS E4069 " --> pdb=" O PHE E4065 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ASP E4070 " --> pdb=" O LEU E4066 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N VAL E4072 " --> pdb=" O LEU E4068 " (cutoff:3.500A) Processing helix chain 'E' and resid 4074 through 4082 removed outlier: 5.158A pdb=" N TYR E4080 " --> pdb=" O ALA E4076 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N VAL E4081 " --> pdb=" O PHE E4077 " (cutoff:3.500A) removed outlier: 6.323A pdb=" N THR E4082 " --> pdb=" O GLN E4078 " (cutoff:3.500A) Processing helix chain 'E' and resid 4089 through 4101 removed outlier: 4.247A pdb=" N PHE E4093 " --> pdb=" O SER E4089 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N MET E4097 " --> pdb=" O PHE E4093 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N ASP E4098 " --> pdb=" O GLN E4094 " (cutoff:3.500A) removed outlier: 4.883A pdb=" N LYS E4101 " --> pdb=" O MET E4097 " (cutoff:3.500A) Processing helix chain 'E' and resid 4104 through 4116 removed outlier: 4.802A pdb=" N GLU E4116 " --> pdb=" O LEU E4112 " (cutoff:3.500A) Processing helix chain 'E' and resid 4124 through 4134 removed outlier: 3.518A pdb=" N ALA E4129 " --> pdb=" O PHE E4125 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N ASN E4130 " --> pdb=" O GLU E4126 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N PHE E4132 " --> pdb=" O PHE E4128 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N GLN E4133 " --> pdb=" O ALA E4129 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N GLU E4134 " --> pdb=" O ASN E4130 " (cutoff:3.500A) Processing helix chain 'E' and resid 4135 through 4154 removed outlier: 4.521A pdb=" N ILE E4139 " --> pdb=" O PRO E4135 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N GLY E4140 " --> pdb=" O ALA E4136 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N LEU E4146 " --> pdb=" O ASN E4142 " (cutoff:3.500A) Processing helix chain 'E' and resid 4157 through 4168 removed outlier: 3.646A pdb=" N PHE E4163 " --> pdb=" O ARG E4159 " (cutoff:3.500A) Processing helix chain 'E' and resid 4169 through 4175 removed outlier: 3.531A pdb=" N TYR E4173 " --> pdb=" O SER E4169 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N PHE E4174 " --> pdb=" O ILE E4170 " (cutoff:3.500A) Processing helix chain 'E' and resid 4198 through 4207 removed outlier: 3.572A pdb=" N TRP E4205 " --> pdb=" O ASN E4201 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU E4206 " --> pdb=" O ARG E4202 " (cutoff:3.500A) removed outlier: 4.448A pdb=" N MET E4207 " --> pdb=" O ALA E4203 " (cutoff:3.500A) Processing helix chain 'E' and resid 4208 through 4225 removed outlier: 3.811A pdb=" N SER E4213 " --> pdb=" O GLN E4209 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N PHE E4219 " --> pdb=" O ARG E4215 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ASP E4220 " --> pdb=" O GLN E4216 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N VAL E4222 " --> pdb=" O ILE E4218 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N ASN E4223 " --> pdb=" O PHE E4219 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLY E4225 " --> pdb=" O VAL E4221 " (cutoff:3.500A) Processing helix chain 'E' and resid 4227 through 4252 removed outlier: 4.480A pdb=" N MET E4231 " --> pdb=" O GLU E4227 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N PHE E4234 " --> pdb=" O LYS E4230 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N VAL E4235 " --> pdb=" O MET E4231 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ILE E4242 " --> pdb=" O CYS E4238 " (cutoff:3.500A) removed outlier: 4.354A pdb=" N PHE E4243 " --> pdb=" O GLU E4239 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N GLU E4244 " --> pdb=" O ASP E4240 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ALA E4249 " --> pdb=" O MET E4245 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N GLN E4250 " --> pdb=" O GLN E4246 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N ILE E4251 " --> pdb=" O ILE E4247 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N SER E4252 " --> pdb=" O ALA E4248 " (cutoff:3.500A) Processing helix chain 'E' and resid 4542 through 4559 removed outlier: 3.521A pdb=" N VAL E4546 " --> pdb=" O GLY E4542 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N LYS E4550 " --> pdb=" O VAL E4546 " (cutoff:3.500A) removed outlier: 4.248A pdb=" N ASN E4558 " --> pdb=" O TYR E4554 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N PHE E4559 " --> pdb=" O LEU E4555 " (cutoff:3.500A) Processing helix chain 'E' and resid 4560 through 4580 removed outlier: 3.573A pdb=" N PHE E4571 " --> pdb=" O LEU E4567 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N ALA E4572 " --> pdb=" O PHE E4568 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N LEU E4577 " --> pdb=" O ILE E4573 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N LEU E4578 " --> pdb=" O ASN E4574 " (cutoff:3.500A) removed outlier: 4.935A pdb=" N PHE E4579 " --> pdb=" O PHE E4575 " (cutoff:3.500A) removed outlier: 5.135A pdb=" N TYR E4580 " --> pdb=" O ILE E4576 " (cutoff:3.500A) Processing helix chain 'E' and resid 4640 through 4683 removed outlier: 4.588A pdb=" N TRP E4644 " --> pdb=" O GLU E4640 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N LEU E4648 " --> pdb=" O TRP E4644 " (cutoff:3.500A) removed outlier: 4.443A pdb=" N LEU E4649 " --> pdb=" O CYS E4645 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N ILE E4659 " --> pdb=" O PHE E4655 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N VAL E4666 " --> pdb=" O ASN E4662 " (cutoff:3.500A) Proline residue: E4667 - end of helix removed outlier: 3.568A pdb=" N ARG E4673 " --> pdb=" O VAL E4669 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ALA E4678 " --> pdb=" O GLU E4674 " (cutoff:3.500A) Processing helix chain 'E' and resid 4696 through 4709 removed outlier: 3.564A pdb=" N GLN E4700 " --> pdb=" O ASP E4696 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N ASP E4702 " --> pdb=" O LYS E4698 " (cutoff:3.500A) removed outlier: 4.703A pdb=" N ARG E4703 " --> pdb=" O GLY E4699 " (cutoff:3.500A) removed outlier: 5.120A pdb=" N LEU E4704 " --> pdb=" O GLN E4700 " (cutoff:3.500A) removed outlier: 4.616A pdb=" N VAL E4705 " --> pdb=" O TRP E4701 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N LEU E4706 " --> pdb=" O ASP E4702 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N ASN E4707 " --> pdb=" O ARG E4703 " (cutoff:3.500A) removed outlier: 5.033A pdb=" N THR E4708 " --> pdb=" O LEU E4704 " (cutoff:3.500A) Proline residue: E4709 - end of helix Processing helix chain 'E' and resid 4719 through 4728 removed outlier: 3.634A pdb=" N LYS E4723 " --> pdb=" O PHE E4719 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N LEU E4725 " --> pdb=" O LYS E4721 " (cutoff:3.500A) Processing helix chain 'E' and resid 4733 through 4742 removed outlier: 5.135A pdb=" N GLY E4742 " --> pdb=" O ALA E4738 " (cutoff:3.500A) Processing helix chain 'E' and resid 4745 through 4755 removed outlier: 5.435A pdb=" N THR E4751 " --> pdb=" O SER E4747 " (cutoff:3.500A) removed outlier: 4.174A pdb=" N ALA E4752 " --> pdb=" O LEU E4748 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N HIS E4753 " --> pdb=" O GLU E4749 " (cutoff:3.500A) removed outlier: 4.714A pdb=" N ASN E4754 " --> pdb=" O ILE E4750 " (cutoff:3.500A) removed outlier: 4.452A pdb=" N GLU E4755 " --> pdb=" O THR E4751 " (cutoff:3.500A) Processing helix chain 'E' and resid 4772 through 4787 removed outlier: 3.668A pdb=" N THR E4785 " --> pdb=" O GLY E4781 " (cutoff:3.500A) removed outlier: 5.573A pdb=" N ASN E4787 " --> pdb=" O ILE E4783 " (cutoff:3.500A) Processing helix chain 'E' and resid 4788 through 4803 removed outlier: 3.681A pdb=" N MET E4796 " --> pdb=" O LEU E4792 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL E4797 " --> pdb=" O GLY E4793 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N SER E4799 " --> pdb=" O TYR E4795 " (cutoff:3.500A) Processing helix chain 'E' and resid 4807 through 4821 removed outlier: 4.628A pdb=" N ALA E4811 " --> pdb=" O PHE E4807 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N HIS E4812 " --> pdb=" O PHE E4808 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N LEU E4813 " --> pdb=" O PHE E4809 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N LEU E4814 " --> pdb=" O ALA E4810 " (cutoff:3.500A) removed outlier: 4.628A pdb=" N ASP E4815 " --> pdb=" O ALA E4811 " (cutoff:3.500A) removed outlier: 5.111A pdb=" N ILE E4816 " --> pdb=" O HIS E4812 " (cutoff:3.500A) removed outlier: 5.130A pdb=" N ALA E4817 " --> pdb=" O LEU E4813 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N MET E4818 " --> pdb=" O LEU E4814 " (cutoff:3.500A) removed outlier: 5.740A pdb=" N LYS E4821 " --> pdb=" O ALA E4817 " (cutoff:3.500A) Processing helix chain 'E' and resid 4822 through 4832 removed outlier: 3.962A pdb=" N VAL E4830 " --> pdb=" O ILE E4826 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N THR E4831 " --> pdb=" O LEU E4827 " (cutoff:3.500A) Processing helix chain 'E' and resid 4833 through 4858 removed outlier: 4.123A pdb=" N MET E4839 " --> pdb=" O LYS E4835 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N LEU E4843 " --> pdb=" O MET E4839 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N VAL E4848 " --> pdb=" O LEU E4844 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N VAL E4854 " --> pdb=" O LEU E4850 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N ALA E4855 " --> pdb=" O TYR E4851 " (cutoff:3.500A) Processing helix chain 'E' and resid 4878 through 4893 removed outlier: 3.709A pdb=" N MET E4887 " --> pdb=" O TYR E4883 " (cutoff:3.500A) removed outlier: 4.988A pdb=" N VAL E4891 " --> pdb=" O MET E4887 " (cutoff:3.500A) removed outlier: 5.161A pdb=" N ARG E4892 " --> pdb=" O TYR E4888 " (cutoff:3.500A) Processing helix chain 'E' and resid 4897 through 4902 removed outlier: 4.564A pdb=" N ILE E4901 " --> pdb=" O ILE E4897 " (cutoff:3.500A) removed outlier: 6.943A 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: 3.613A pdb=" N VAL E4914 " --> pdb=" O GLU E4910 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N PHE E4923 " --> pdb=" O THR E4919 " (cutoff:3.500A) Processing helix chain 'E' and resid 4928 through 4957 removed outlier: 3.533A pdb=" N ASP E4938 " --> pdb=" O GLY E4934 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N ASP E4945 " --> pdb=" O GLY E4941 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N VAL E4950 " --> pdb=" O GLN E4946 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N LYS E4951 " --> pdb=" O GLN E4947 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N MET E4954 " --> pdb=" O VAL E4950 " (cutoff:3.500A) Processing helix chain 'E' and resid 4964 through 4970 removed outlier: 4.308A pdb=" N PHE E4968 " --> pdb=" O GLY E4964 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N THR E4970 " --> pdb=" O ASP E4966 " (cutoff:3.500A) Processing helix chain 'E' and resid 4973 through 4981 removed outlier: 3.525A pdb=" N HIS E4978 " --> pdb=" O GLY E4974 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N LEU E4980 " --> pdb=" O GLU E4976 " (cutoff:3.500A) Processing helix chain 'E' and resid 4984 through 4999 removed outlier: 7.005A pdb=" N TYR E4988 " --> pdb=" O ASN E4984 " (cutoff:3.500A) removed outlier: 5.161A pdb=" N MET E4989 " --> pdb=" O LEU E4985 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N LYS E4998 " --> pdb=" O TYR E4994 " (cutoff:3.500A) removed outlier: 5.892A pdb=" N ASP E4999 " --> pdb=" O LEU E4995 " (cutoff:3.500A) Processing helix chain 'E' and resid 5004 through 5017 removed outlier: 3.610A pdb=" N TYR E5009 " --> pdb=" O GLY E5005 " (cutoff:3.500A) Processing helix chain 'E' and resid 5027 through 5033 removed outlier: 5.829A pdb=" N GLN E5031 " --> pdb=" O CYS E5027 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N TYR E5032 " --> pdb=" O PHE E5028 " (cutoff:3.500A) Processing helix chain 'E' and resid 54 through 59 Proline residue: E 59 - end of helix No H-bonds generated for 'chain 'E' and resid 54 through 59' Processing helix chain 'E' and resid 4685 through 4690 Processing sheet with id= 1, first strand: chain 'F' and resid 2 through 7 removed outlier: 4.231A pdb=" N GLU F 3 " --> pdb=" O THR F 75 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N THR F 75 " --> pdb=" O GLU F 3 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N GLU F 5 " --> pdb=" O LYS F 73 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N LYS F 73 " --> pdb=" O GLU F 5 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ARG F 71 " --> pdb=" O ILE F 7 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N GLN F 70 " --> pdb=" O LEU F 103 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N LEU F 103 " --> pdb=" O GLN F 70 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N VAL F 101 " --> pdb=" O ALA F 72 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N PHE F 99 " --> pdb=" O LEU F 74 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N GLU F 102 " --> pdb=" O HIS F 25 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N VAL F 23 " --> pdb=" O LEU F 104 " (cutoff:3.500A) removed outlier: 5.259A pdb=" N GLN F 20 " --> pdb=" O ILE F 50 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N VAL F 24 " --> pdb=" O PHE F 46 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N PHE F 46 " --> pdb=" O VAL F 24 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'A' and resid 2 through 7 removed outlier: 4.230A pdb=" N GLU A 3 " --> pdb=" O THR A 75 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N THR A 75 " --> pdb=" O GLU A 3 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N GLU A 5 " --> pdb=" O LYS A 73 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N LYS A 73 " --> pdb=" O GLU A 5 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ARG A 71 " --> pdb=" O ILE A 7 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N GLN A 70 " --> pdb=" O LEU A 103 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N LEU A 103 " --> pdb=" O GLN A 70 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N VAL A 101 " --> pdb=" O ALA A 72 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N PHE A 99 " --> pdb=" O LEU A 74 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N GLU A 102 " --> pdb=" O HIS A 25 " (cutoff:3.500A) removed outlier: 4.630A pdb=" N VAL A 23 " --> pdb=" O LEU A 104 " (cutoff:3.500A) removed outlier: 5.259A pdb=" N GLN A 20 " --> pdb=" O ILE A 50 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N VAL A 24 " --> pdb=" O PHE A 46 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N PHE A 46 " --> pdb=" O VAL A 24 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'H' and resid 2 through 7 removed outlier: 4.230A pdb=" N GLU H 3 " --> pdb=" O THR H 75 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N THR H 75 " --> pdb=" O GLU H 3 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N GLU H 5 " --> pdb=" O LYS H 73 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LYS H 73 " --> pdb=" O GLU H 5 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ARG H 71 " --> pdb=" O ILE H 7 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N GLN H 70 " --> pdb=" O LEU H 103 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N LEU H 103 " --> pdb=" O GLN H 70 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N VAL H 101 " --> pdb=" O ALA H 72 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N PHE H 99 " --> pdb=" O LEU H 74 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N GLU H 102 " --> pdb=" O HIS H 25 " (cutoff:3.500A) removed outlier: 4.630A pdb=" N VAL H 23 " --> pdb=" O LEU H 104 " (cutoff:3.500A) removed outlier: 5.259A pdb=" N GLN H 20 " --> pdb=" O ILE H 50 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N VAL H 24 " --> pdb=" O PHE H 46 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N PHE H 46 " --> pdb=" O VAL H 24 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'J' and resid 2 through 7 removed outlier: 4.230A pdb=" N GLU J 3 " --> pdb=" O THR J 75 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N THR J 75 " --> pdb=" O GLU J 3 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N GLU J 5 " --> pdb=" O LYS J 73 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N LYS J 73 " --> pdb=" O GLU J 5 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ARG J 71 " --> pdb=" O ILE J 7 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N GLN J 70 " --> pdb=" O LEU J 103 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N LEU J 103 " --> pdb=" O GLN J 70 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N VAL J 101 " --> pdb=" O ALA J 72 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N PHE J 99 " --> pdb=" O LEU J 74 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N GLU J 102 " --> pdb=" O HIS J 25 " (cutoff:3.500A) removed outlier: 4.630A pdb=" N VAL J 23 " --> pdb=" O LEU J 104 " (cutoff:3.500A) removed outlier: 5.260A pdb=" N GLN J 20 " --> pdb=" O ILE J 50 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N VAL J 24 " --> pdb=" O PHE J 46 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N PHE J 46 " --> pdb=" O VAL J 24 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'B' and resid 47 through 52 removed outlier: 5.177A pdb=" N LYS B 34 " --> pdb=" O THR B 52 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'B' and resid 67 through 70 removed outlier: 7.256A pdb=" N LEU B 108 " --> pdb=" O GLU B 70 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'B' and resid 149 through 152 removed outlier: 3.567A pdb=" N HIS B 151 " --> pdb=" O ILE B 170 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'B' and resid 230 through 233 No H-bonds generated for sheet with id= 8 Processing sheet with id= 9, first strand: chain 'B' and resid 280 through 284 removed outlier: 4.487A pdb=" N HIS B 218 " --> pdb=" O LEU B 262 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N PHE B 389 " --> pdb=" O PHE B 223 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'B' and resid 314 through 318 Processing sheet with id= 11, first strand: chain 'B' and resid 660 through 669 removed outlier: 8.399A pdb=" N GLY B 660 " --> pdb=" O LEU B 750 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N VAL B 666 " --> pdb=" O VAL B 744 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N VAL B 744 " --> pdb=" O VAL B 666 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N ASP B 742 " --> pdb=" O VAL B 668 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N SER B 756 " --> pdb=" O CYS B 747 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'B' and resid 714 through 717 Processing sheet with id= 13, first strand: chain 'B' and resid 719 through 723 removed outlier: 7.081A pdb=" N LEU B 719 " --> pdb=" O VAL B 730 " (cutoff:3.500A) removed outlier: 4.519A pdb=" N VAL B 730 " --> pdb=" O LEU B 719 " (cutoff:3.500A) removed outlier: 4.690A pdb=" N ARG B 728 " --> pdb=" O LEU B 721 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N THR B 723 " --> pdb=" O VAL B 726 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'B' and resid 786 through 790 removed outlier: 3.675A pdb=" N CYS B1630 " --> pdb=" O VAL B 787 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'B' and resid 838 through 841 removed outlier: 5.650A pdb=" N GLN B1198 " --> pdb=" O GLY B 841 " (cutoff:3.500A) removed outlier: 7.117A pdb=" N VAL B1199 " --> pdb=" O VAL B1095 " (cutoff:3.500A) removed outlier: 6.350A pdb=" N GLY B1086 " --> pdb=" O LEU B1155 " (cutoff:3.500A) removed outlier: 4.282A pdb=" N ASP B1147 " --> pdb=" O ALA B1094 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'B' and resid 891 through 894 Processing sheet with id= 17, first strand: chain 'B' and resid 938 through 941 removed outlier: 3.948A pdb=" N HIS B 938 " --> pdb=" O GLU B1054 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N GLU B1054 " --> pdb=" O HIS B 938 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'B' and resid 1072 through 1076 removed outlier: 4.198A pdb=" N ARG B1101 " --> pdb=" O SER B1193 " (cutoff:3.500A) removed outlier: 6.784A pdb=" N GLU B1099 " --> pdb=" O GLY B1195 " (cutoff:3.500A) removed outlier: 7.460A pdb=" N MET B1100 " --> pdb=" O GLY B1126 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N GLY B1126 " --> pdb=" O MET B1100 " (cutoff:3.500A) removed outlier: 5.035A pdb=" N GLY B1129 " --> pdb=" O PHE B1139 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'B' and resid 1254 through 1262 removed outlier: 6.461A pdb=" N HIS B1254 " --> pdb=" O ARG B1275 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N ARG B1275 " --> pdb=" O HIS B1254 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N GLU B1256 " --> pdb=" O ALA B1273 " (cutoff:3.500A) removed outlier: 4.778A pdb=" N CYS B1269 " --> pdb=" O MET B1260 " (cutoff:3.500A) removed outlier: 4.807A pdb=" N GLY B1262 " --> pdb=" O PRO B1267 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'B' and resid 1733 through 1737 removed outlier: 3.541A pdb=" N ILE B2144 " --> pdb=" O VAL B1736 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'B' and resid 4177 through 4184 removed outlier: 5.666A pdb=" N TYR B4177 " --> pdb=" O ILE B4197 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N PHE B4195 " --> pdb=" O GLY B4179 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N ILE B4183 " --> pdb=" O GLU B4191 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'G' and resid 47 through 52 removed outlier: 5.177A pdb=" N LYS G 34 " --> pdb=" O THR G 52 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'G' and resid 67 through 70 removed outlier: 7.256A pdb=" N LEU G 108 " --> pdb=" O GLU G 70 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'G' and resid 149 through 152 removed outlier: 3.567A pdb=" N HIS G 151 " --> pdb=" O ILE G 170 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'G' and resid 230 through 233 No H-bonds generated for sheet with id= 25 Processing sheet with id= 26, first strand: chain 'G' and resid 280 through 284 removed outlier: 4.486A pdb=" N HIS G 218 " --> pdb=" O LEU G 262 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N PHE G 389 " --> pdb=" O PHE G 223 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'G' and resid 314 through 318 Processing sheet with id= 28, first strand: chain 'G' and resid 660 through 669 removed outlier: 8.400A pdb=" N GLY G 660 " --> pdb=" O LEU G 750 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N VAL G 666 " --> pdb=" O VAL G 744 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N VAL G 744 " --> pdb=" O VAL G 666 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N ASP G 742 " --> pdb=" O VAL G 668 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N SER G 756 " --> pdb=" O CYS G 747 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'G' and resid 714 through 717 Processing sheet with id= 30, first strand: chain 'G' and resid 719 through 723 removed outlier: 7.080A pdb=" N LEU G 719 " --> pdb=" O VAL G 730 " (cutoff:3.500A) removed outlier: 4.519A pdb=" N VAL G 730 " --> pdb=" O LEU G 719 " (cutoff:3.500A) removed outlier: 4.690A pdb=" N ARG G 728 " --> pdb=" O LEU G 721 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N THR G 723 " --> pdb=" O VAL G 726 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'G' and resid 786 through 790 removed outlier: 3.675A pdb=" N CYS G1630 " --> pdb=" O VAL G 787 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'G' and resid 838 through 841 removed outlier: 5.651A pdb=" N GLN G1198 " --> pdb=" O GLY G 841 " (cutoff:3.500A) removed outlier: 7.116A pdb=" N VAL G1199 " --> pdb=" O VAL G1095 " (cutoff:3.500A) removed outlier: 6.350A pdb=" N GLY G1086 " --> pdb=" O LEU G1155 " (cutoff:3.500A) removed outlier: 4.282A pdb=" N ASP G1147 " --> pdb=" O ALA G1094 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'G' and resid 891 through 894 Processing sheet with id= 34, first strand: chain 'G' and resid 938 through 941 removed outlier: 3.948A pdb=" N HIS G 938 " --> pdb=" O GLU G1054 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N GLU G1054 " --> pdb=" O HIS G 938 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'G' and resid 1072 through 1076 removed outlier: 4.198A pdb=" N ARG G1101 " --> pdb=" O SER G1193 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N GLU G1099 " --> pdb=" O GLY G1195 " (cutoff:3.500A) removed outlier: 7.459A pdb=" N MET G1100 " --> pdb=" O GLY G1126 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N GLY G1126 " --> pdb=" O MET G1100 " (cutoff:3.500A) removed outlier: 5.036A pdb=" N GLY G1129 " --> pdb=" O PHE G1139 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'G' and resid 1254 through 1262 removed outlier: 6.460A pdb=" N HIS G1254 " --> pdb=" O ARG G1275 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ARG G1275 " --> pdb=" O HIS G1254 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N GLU G1256 " --> pdb=" O ALA G1273 " (cutoff:3.500A) removed outlier: 4.779A pdb=" N CYS G1269 " --> pdb=" O MET G1260 " (cutoff:3.500A) removed outlier: 4.808A pdb=" N GLY G1262 " --> pdb=" O PRO G1267 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'G' and resid 1733 through 1737 removed outlier: 3.542A pdb=" N ILE G2144 " --> pdb=" O VAL G1736 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'G' and resid 4177 through 4184 removed outlier: 5.666A pdb=" N TYR G4177 " --> pdb=" O ILE G4197 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N PHE G4195 " --> pdb=" O GLY G4179 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N ILE G4183 " --> pdb=" O GLU G4191 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'I' and resid 47 through 52 removed outlier: 5.177A pdb=" N LYS I 34 " --> pdb=" O THR I 52 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'I' and resid 67 through 70 removed outlier: 7.256A pdb=" N LEU I 108 " --> pdb=" O GLU I 70 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'I' and resid 149 through 152 removed outlier: 3.566A pdb=" N HIS I 151 " --> pdb=" O ILE I 170 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'I' and resid 230 through 233 No H-bonds generated for sheet with id= 42 Processing sheet with id= 43, first strand: chain 'I' and resid 280 through 284 removed outlier: 4.487A pdb=" N HIS I 218 " --> pdb=" O LEU I 262 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N PHE I 389 " --> pdb=" O PHE I 223 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'I' and resid 314 through 318 Processing sheet with id= 45, first strand: chain 'I' and resid 660 through 669 removed outlier: 8.400A pdb=" N GLY I 660 " --> pdb=" O LEU I 750 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N VAL I 666 " --> pdb=" O VAL I 744 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N VAL I 744 " --> pdb=" O VAL I 666 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N ASP I 742 " --> pdb=" O VAL I 668 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N SER I 756 " --> pdb=" O CYS I 747 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'I' and resid 714 through 717 Processing sheet with id= 47, first strand: chain 'I' and resid 719 through 723 removed outlier: 7.080A pdb=" N LEU I 719 " --> pdb=" O VAL I 730 " (cutoff:3.500A) removed outlier: 4.518A pdb=" N VAL I 730 " --> pdb=" O LEU I 719 " (cutoff:3.500A) removed outlier: 4.690A pdb=" N ARG I 728 " --> pdb=" O LEU I 721 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N THR I 723 " --> pdb=" O VAL I 726 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'I' and resid 786 through 790 removed outlier: 3.675A pdb=" N CYS I1630 " --> pdb=" O VAL I 787 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'I' and resid 838 through 841 removed outlier: 5.650A pdb=" N GLN I1198 " --> pdb=" O GLY I 841 " (cutoff:3.500A) removed outlier: 7.117A pdb=" N VAL I1199 " --> pdb=" O VAL I1095 " (cutoff:3.500A) removed outlier: 6.350A pdb=" N GLY I1086 " --> pdb=" O LEU I1155 " (cutoff:3.500A) removed outlier: 4.282A pdb=" N ASP I1147 " --> pdb=" O ALA I1094 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'I' and resid 891 through 894 Processing sheet with id= 51, first strand: chain 'I' and resid 938 through 941 removed outlier: 3.949A pdb=" N HIS I 938 " --> pdb=" O GLU I1054 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N GLU I1054 " --> pdb=" O HIS I 938 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'I' and resid 1072 through 1076 removed outlier: 4.197A pdb=" N ARG I1101 " --> pdb=" O SER I1193 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N GLU I1099 " --> pdb=" O GLY I1195 " (cutoff:3.500A) removed outlier: 7.460A pdb=" N MET I1100 " --> pdb=" O GLY I1126 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N GLY I1126 " --> pdb=" O MET I1100 " (cutoff:3.500A) removed outlier: 5.036A pdb=" N GLY I1129 " --> pdb=" O PHE I1139 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'I' and resid 1254 through 1262 removed outlier: 6.461A pdb=" N HIS I1254 " --> pdb=" O ARG I1275 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ARG I1275 " --> pdb=" O HIS I1254 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N GLU I1256 " --> pdb=" O ALA I1273 " (cutoff:3.500A) removed outlier: 4.778A pdb=" N CYS I1269 " --> pdb=" O MET I1260 " (cutoff:3.500A) removed outlier: 4.808A pdb=" N GLY I1262 " --> pdb=" O PRO I1267 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'I' and resid 1733 through 1737 removed outlier: 3.541A pdb=" N ILE I2144 " --> pdb=" O VAL I1736 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'I' and resid 4177 through 4184 removed outlier: 5.666A pdb=" N TYR I4177 " --> pdb=" O ILE I4197 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE I4195 " --> pdb=" O GLY I4179 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N ILE I4183 " --> pdb=" O GLU I4191 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'E' and resid 47 through 52 removed outlier: 5.177A pdb=" N LYS E 34 " --> pdb=" O THR E 52 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'E' and resid 67 through 70 removed outlier: 7.256A pdb=" N LEU E 108 " --> pdb=" O GLU E 70 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'E' and resid 149 through 152 removed outlier: 3.567A pdb=" N HIS E 151 " --> pdb=" O ILE E 170 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'E' and resid 230 through 233 No H-bonds generated for sheet with id= 59 Processing sheet with id= 60, first strand: chain 'E' and resid 280 through 284 removed outlier: 4.487A pdb=" N HIS E 218 " --> pdb=" O LEU E 262 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N PHE E 389 " --> pdb=" O PHE E 223 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'E' and resid 314 through 318 Processing sheet with id= 62, first strand: chain 'E' and resid 660 through 669 removed outlier: 8.399A pdb=" N GLY E 660 " --> pdb=" O LEU E 750 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N VAL E 666 " --> pdb=" O VAL E 744 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N VAL E 744 " --> pdb=" O VAL E 666 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N ASP E 742 " --> pdb=" O VAL E 668 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N SER E 756 " --> pdb=" O CYS E 747 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'E' and resid 714 through 717 Processing sheet with id= 64, first strand: chain 'E' and resid 719 through 723 removed outlier: 7.080A pdb=" N LEU E 719 " --> pdb=" O VAL E 730 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N VAL E 730 " --> pdb=" O LEU E 719 " (cutoff:3.500A) removed outlier: 4.689A pdb=" N ARG E 728 " --> pdb=" O LEU E 721 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N THR E 723 " --> pdb=" O VAL E 726 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'E' and resid 786 through 790 removed outlier: 3.675A pdb=" N CYS E1630 " --> pdb=" O VAL E 787 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'E' and resid 838 through 841 removed outlier: 5.651A pdb=" N GLN E1198 " --> pdb=" O GLY E 841 " (cutoff:3.500A) removed outlier: 7.116A pdb=" N VAL E1199 " --> pdb=" O VAL E1095 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N GLY E1086 " --> pdb=" O LEU E1155 " (cutoff:3.500A) removed outlier: 4.283A pdb=" N ASP E1147 " --> pdb=" O ALA E1094 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'E' and resid 891 through 894 Processing sheet with id= 68, first strand: chain 'E' and resid 938 through 941 removed outlier: 3.949A pdb=" N HIS E 938 " --> pdb=" O GLU E1054 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N GLU E1054 " --> pdb=" O HIS E 938 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'E' and resid 1072 through 1076 removed outlier: 4.198A pdb=" N ARG E1101 " --> pdb=" O SER E1193 " (cutoff:3.500A) removed outlier: 6.784A pdb=" N GLU E1099 " --> pdb=" O GLY E1195 " (cutoff:3.500A) removed outlier: 7.460A pdb=" N MET E1100 " --> pdb=" O GLY E1126 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N GLY E1126 " --> pdb=" O MET E1100 " (cutoff:3.500A) removed outlier: 5.035A pdb=" N GLY E1129 " --> pdb=" O PHE E1139 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'E' and resid 1254 through 1262 removed outlier: 6.461A pdb=" N HIS E1254 " --> pdb=" O ARG E1275 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ARG E1275 " --> pdb=" O HIS E1254 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N GLU E1256 " --> pdb=" O ALA E1273 " (cutoff:3.500A) removed outlier: 4.778A pdb=" N CYS E1269 " --> pdb=" O MET E1260 " (cutoff:3.500A) removed outlier: 4.808A pdb=" N GLY E1262 " --> pdb=" O PRO E1267 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'E' and resid 1733 through 1737 removed outlier: 3.541A pdb=" N ILE E2144 " --> pdb=" O VAL E1736 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'E' and resid 4177 through 4184 removed outlier: 5.666A pdb=" N TYR E4177 " --> pdb=" O ILE E4197 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N PHE E4195 " --> pdb=" O GLY E4179 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N ILE E4183 " --> pdb=" O GLU E4191 " (cutoff:3.500A) 3944 hydrogen bonds defined for protein. 11748 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: 66.61 Time building geometry restraints manager: 35.84 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: 20774 1.31 - 1.43: 31362 1.43 - 1.56: 70544 1.56 - 1.69: 20 1.69 - 1.82: 1020 Bond restraints: 123720 Sorted by residual: bond pdb=" C4 ATP I5101 " pdb=" C5 ATP I5101 " ideal model delta sigma weight residual 1.388 1.467 -0.079 1.00e-02 1.00e+04 6.18e+01 bond pdb=" C4 ATP B5101 " pdb=" C5 ATP B5101 " ideal model delta sigma weight residual 1.388 1.466 -0.078 1.00e-02 1.00e+04 6.11e+01 bond pdb=" C4 ATP E5101 " pdb=" C5 ATP E5101 " ideal model delta sigma weight residual 1.388 1.466 -0.078 1.00e-02 1.00e+04 6.03e+01 bond pdb=" C4 ATP G5101 " pdb=" C5 ATP G5101 " ideal model delta sigma weight residual 1.388 1.466 -0.078 1.00e-02 1.00e+04 6.01e+01 bond pdb=" C5 ATP E5101 " pdb=" C6 ATP E5101 " ideal model delta sigma weight residual 1.409 1.474 -0.065 1.00e-02 1.00e+04 4.24e+01 ... (remaining 123715 not shown) Histogram of bond angle deviations from ideal: 97.81 - 106.28: 3447 106.28 - 114.74: 72635 114.74 - 123.21: 85906 123.21 - 131.67: 6520 131.67 - 140.14: 228 Bond angle restraints: 168736 Sorted by residual: angle pdb=" PB ATP I5101 " pdb=" O3B ATP I5101 " pdb=" PG ATP I5101 " ideal model delta sigma weight residual 139.87 120.26 19.61 1.00e+00 1.00e+00 3.84e+02 angle pdb=" PB ATP E5101 " pdb=" O3B ATP E5101 " pdb=" PG ATP E5101 " ideal model delta sigma weight residual 139.87 120.27 19.60 1.00e+00 1.00e+00 3.84e+02 angle pdb=" PB ATP G5101 " pdb=" O3B ATP G5101 " pdb=" PG ATP G5101 " ideal model delta sigma weight residual 139.87 120.32 19.55 1.00e+00 1.00e+00 3.82e+02 angle pdb=" PB ATP B5101 " pdb=" O3B ATP B5101 " pdb=" PG ATP B5101 " ideal model delta sigma weight residual 139.87 120.36 19.51 1.00e+00 1.00e+00 3.81e+02 angle pdb=" PA ATP I5101 " pdb=" O3A ATP I5101 " pdb=" PB ATP I5101 " ideal model delta sigma weight residual 136.83 120.80 16.03 1.00e+00 1.00e+00 2.57e+02 ... (remaining 168731 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.94: 70575 15.94 - 31.88: 2479 31.88 - 47.81: 669 47.81 - 63.75: 41 63.75 - 79.69: 104 Dihedral angle restraints: 73868 sinusoidal: 23792 harmonic: 50076 Sorted by residual: dihedral pdb=" CA LEU B2472 " pdb=" C LEU B2472 " pdb=" N PRO B2473 " pdb=" CA PRO B2473 " ideal model delta harmonic sigma weight residual -180.00 -128.59 -51.41 0 5.00e+00 4.00e-02 1.06e+02 dihedral pdb=" CA LEU I2472 " pdb=" C LEU I2472 " pdb=" N PRO I2473 " pdb=" CA PRO I2473 " ideal model delta harmonic sigma weight residual 180.00 -128.65 -51.35 0 5.00e+00 4.00e-02 1.05e+02 dihedral pdb=" CA LEU E2472 " pdb=" C LEU E2472 " pdb=" N PRO E2473 " pdb=" CA PRO E2473 " ideal model delta harmonic sigma weight residual -180.00 -128.67 -51.33 0 5.00e+00 4.00e-02 1.05e+02 ... (remaining 73865 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.085: 18059 0.085 - 0.170: 1493 0.170 - 0.254: 137 0.254 - 0.339: 23 0.339 - 0.424: 8 Chirality restraints: 19720 Sorted by residual: chirality pdb=" CG LEU B 131 " pdb=" CB LEU B 131 " pdb=" CD1 LEU B 131 " pdb=" CD2 LEU B 131 " both_signs ideal model delta sigma weight residual False -2.59 -2.17 -0.42 2.00e-01 2.50e+01 4.49e+00 chirality pdb=" CG LEU G 131 " pdb=" CB LEU G 131 " pdb=" CD1 LEU G 131 " pdb=" CD2 LEU G 131 " both_signs ideal model delta sigma weight residual False -2.59 -2.17 -0.42 2.00e-01 2.50e+01 4.47e+00 chirality pdb=" CG LEU E 131 " pdb=" CB LEU E 131 " pdb=" CD1 LEU E 131 " pdb=" CD2 LEU E 131 " both_signs ideal model delta sigma weight residual False -2.59 -2.17 -0.42 2.00e-01 2.50e+01 4.41e+00 ... (remaining 19717 not shown) Planarity restraints: 22200 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C TRP B2807 " 0.066 5.00e-02 4.00e+02 9.90e-02 1.57e+01 pdb=" N PRO B2808 " -0.171 5.00e-02 4.00e+02 pdb=" CA PRO B2808 " 0.052 5.00e-02 4.00e+02 pdb=" CD PRO B2808 " 0.054 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C TRP G2807 " -0.065 5.00e-02 4.00e+02 9.89e-02 1.56e+01 pdb=" N PRO G2808 " 0.171 5.00e-02 4.00e+02 pdb=" CA PRO G2808 " -0.052 5.00e-02 4.00e+02 pdb=" CD PRO G2808 " -0.054 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C TRP E2807 " -0.065 5.00e-02 4.00e+02 9.89e-02 1.56e+01 pdb=" N PRO E2808 " 0.171 5.00e-02 4.00e+02 pdb=" CA PRO E2808 " -0.052 5.00e-02 4.00e+02 pdb=" CD PRO E2808 " -0.054 5.00e-02 4.00e+02 ... (remaining 22197 not shown) Histogram of nonbonded interaction distances: 1.37 - 2.08: 16 2.08 - 2.78: 31003 2.78 - 3.49: 158627 3.49 - 4.19: 272126 4.19 - 4.90: 446639 Nonbonded interactions: 908411 Sorted by model distance: nonbonded pdb=" O UNK I3557 " pdb=" CB UNK I3561 " model vdw 1.373 3.440 nonbonded pdb=" O UNK E3557 " pdb=" CB UNK E3561 " model vdw 1.374 3.440 nonbonded pdb=" O UNK B3557 " pdb=" CB UNK B3561 " model vdw 1.374 3.440 nonbonded pdb=" O UNK I1487 " pdb=" CB UNK I1551 " model vdw 1.374 3.440 nonbonded pdb=" O UNK G3557 " pdb=" CB UNK G3561 " model vdw 1.374 3.440 ... (remaining 908406 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: 0.010 Normalize map: mean=0, sd=1: 2.250 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: 0.070 Extract box with map and model: 17.470 Check model and map are aligned: 1.270 Set scattering table: 0.790 Process input model: 280.390 Find NCS groups from input model: 6.200 Set up NCS constraints: 0.620 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:2.530 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 312.120 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7826 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.090 123720 Z= 0.298 Angle : 0.925 19.608 168736 Z= 0.495 Chirality : 0.050 0.424 19720 Planarity : 0.007 0.099 22200 Dihedral : 10.255 79.692 41300 Min Nonbonded Distance : 1.373 Molprobity Statistics. All-atom Clashscore : 5.27 Ramachandran Plot: Outliers : 0.13 % Allowed : 10.53 % Favored : 89.33 % Rotamer: Outliers : 0.62 % Allowed : 2.94 % Favored : 96.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 3.05 % Twisted General : 0.41 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -5.03 (0.05), residues: 13356 helix: -3.79 (0.04), residues: 5496 sheet: -2.55 (0.14), residues: 1224 loop : -3.06 (0.07), residues: 6636 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.003 TRP E5019 HIS 0.009 0.002 HIS E 720 PHE 0.039 0.002 PHE I2012 TYR 0.035 0.002 TYR B1711 ARG 0.016 0.001 ARG I 392 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26712 Ramachandran restraints generated. 13356 Oldfield, 0 Emsley, 13356 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26712 Ramachandran restraints generated. 13356 Oldfield, 0 Emsley, 13356 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2282 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 64 poor density : 2218 time to evaluate : 8.942 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: F 47 LYS cc_start: 0.9492 (mttt) cc_final: 0.9053 (mmtm) REVERT: F 73 LYS cc_start: 0.9192 (tttm) cc_final: 0.8859 (ttpp) REVERT: F 106 LEU cc_start: 0.9030 (mt) cc_final: 0.8774 (pt) REVERT: A 47 LYS cc_start: 0.9522 (mttt) cc_final: 0.9035 (mmtm) REVERT: A 73 LYS cc_start: 0.9164 (tttm) cc_final: 0.8794 (ttpp) REVERT: A 106 LEU cc_start: 0.8991 (mt) cc_final: 0.8715 (pt) REVERT: H 47 LYS cc_start: 0.9406 (mttt) cc_final: 0.8957 (mmtm) REVERT: H 66 MET cc_start: 0.8531 (mtp) cc_final: 0.8299 (mmm) REVERT: H 73 LYS cc_start: 0.9171 (tttm) cc_final: 0.8370 (mtmm) REVERT: H 106 LEU cc_start: 0.9006 (mt) cc_final: 0.8751 (pt) REVERT: J 47 LYS cc_start: 0.9412 (mttt) cc_final: 0.8967 (mmtm) REVERT: J 73 LYS cc_start: 0.9170 (tttm) cc_final: 0.8207 (mtmm) REVERT: J 106 LEU cc_start: 0.8990 (mt) cc_final: 0.8770 (pt) REVERT: B 69 LEU cc_start: 0.8909 (mt) cc_final: 0.8681 (mm) REVERT: B 177 GLU cc_start: 0.8518 (mt-10) cc_final: 0.8215 (tm-30) REVERT: B 316 PHE cc_start: 0.8396 (m-80) cc_final: 0.8022 (m-80) REVERT: B 346 CYS cc_start: 0.8463 (m) cc_final: 0.6852 (m) REVERT: B 399 GLN cc_start: 0.9258 (tt0) cc_final: 0.9056 (tt0) REVERT: B 746 CYS cc_start: 0.9134 (m) cc_final: 0.7505 (m) REVERT: B 757 PHE cc_start: 0.8081 (m-10) cc_final: 0.7167 (m-10) REVERT: B 978 THR cc_start: 0.0234 (OUTLIER) cc_final: -0.0894 (p) REVERT: B 1081 TYR cc_start: 0.9112 (m-80) cc_final: 0.8581 (m-80) REVERT: B 1600 LEU cc_start: 0.8647 (OUTLIER) cc_final: 0.7600 (pt) REVERT: B 1652 GLU cc_start: 0.8638 (mm-30) cc_final: 0.8430 (mm-30) REVERT: B 1733 GLU cc_start: 0.8577 (mm-30) cc_final: 0.8347 (mp0) REVERT: B 2101 MET cc_start: 0.9121 (ttp) cc_final: 0.8707 (tmm) REVERT: B 2120 MET cc_start: 0.9218 (mtp) cc_final: 0.8814 (mtp) REVERT: B 2197 LEU cc_start: 0.9460 (tp) cc_final: 0.9209 (tp) REVERT: B 2209 GLU cc_start: 0.9193 (mt-10) cc_final: 0.8920 (mt-10) REVERT: B 2211 MET cc_start: 0.9450 (ttt) cc_final: 0.8868 (tmm) REVERT: B 2347 GLU cc_start: 0.8251 (pp20) cc_final: 0.7777 (pm20) REVERT: B 2355 ARG cc_start: 0.8817 (mtm180) cc_final: 0.8302 (tpt90) REVERT: B 2932 MET cc_start: -0.0596 (ttm) cc_final: -0.1244 (mmp) REVERT: B 3757 GLU cc_start: 0.9138 (tp30) cc_final: 0.8604 (tm-30) REVERT: B 3778 MET cc_start: 0.9092 (ppp) cc_final: 0.8769 (ppp) REVERT: B 3940 LYS cc_start: 0.7703 (pttt) cc_final: 0.7216 (ptpt) REVERT: B 3996 PHE cc_start: 0.8276 (m-10) cc_final: 0.7732 (m-10) REVERT: B 4056 GLU cc_start: 0.9432 (tt0) cc_final: 0.8966 (tp30) REVERT: B 4064 MET cc_start: 0.9008 (mtm) cc_final: 0.8688 (mtp) REVERT: B 4107 GLU cc_start: 0.9240 (mt-10) cc_final: 0.8793 (mp0) REVERT: B 4119 GLU cc_start: 0.8401 (mm-30) cc_final: 0.8082 (pm20) REVERT: B 4162 ASN cc_start: 0.9164 (t0) cc_final: 0.8881 (t0) REVERT: B 4184 MET cc_start: 0.8505 (tmm) cc_final: 0.8266 (ppp) REVERT: B 4218 ILE cc_start: 0.9365 (mt) cc_final: 0.9105 (tt) REVERT: B 4686 LEU cc_start: 0.8499 (tp) cc_final: 0.8223 (tp) REVERT: B 4741 LEU cc_start: 0.9376 (mt) cc_final: 0.9150 (tp) REVERT: B 4798 MET cc_start: 0.8883 (mmt) cc_final: 0.8530 (mmt) REVERT: B 4800 LEU cc_start: 0.9286 (mp) cc_final: 0.8961 (tt) REVERT: B 4838 VAL cc_start: 0.9002 (m) cc_final: 0.8737 (p) REVERT: B 4887 MET cc_start: 0.8639 (mtm) cc_final: 0.8427 (mtp) REVERT: B 4952 GLU cc_start: 0.8532 (tm-30) cc_final: 0.8225 (tm-30) REVERT: B 4954 MET cc_start: 0.8643 (tmm) cc_final: 0.8362 (tmm) REVERT: G 196 MET cc_start: 0.8543 (mmp) cc_final: 0.8162 (mmm) REVERT: G 197 GLN cc_start: 0.7946 (mt0) cc_final: 0.7688 (mp10) REVERT: G 379 HIS cc_start: 0.8039 (t70) cc_final: 0.7690 (t-90) REVERT: G 562 GLU cc_start: 0.9262 (tt0) cc_final: 0.8959 (tm-30) REVERT: G 566 CYS cc_start: 0.8721 (m) cc_final: 0.6776 (m) REVERT: G 746 CYS cc_start: 0.9125 (m) cc_final: 0.8783 (m) REVERT: G 1081 TYR cc_start: 0.9074 (m-80) cc_final: 0.8667 (m-80) REVERT: G 1600 LEU cc_start: 0.8793 (OUTLIER) cc_final: 0.7813 (pt) REVERT: G 1652 GLU cc_start: 0.8649 (mm-30) cc_final: 0.8435 (mm-30) REVERT: G 1814 MET cc_start: 0.7968 (ttm) cc_final: 0.7767 (ttt) REVERT: G 2101 MET cc_start: 0.9099 (ttp) cc_final: 0.8773 (tmm) REVERT: G 2120 MET cc_start: 0.9142 (mtp) cc_final: 0.8848 (mtp) REVERT: G 2177 LEU cc_start: 0.9031 (tt) cc_final: 0.8570 (tt) REVERT: G 2209 GLU cc_start: 0.9109 (mt-10) cc_final: 0.8902 (mt-10) REVERT: G 2211 MET cc_start: 0.9375 (ttt) cc_final: 0.8833 (tmm) REVERT: G 2231 SER cc_start: 0.8778 (t) cc_final: 0.8577 (p) REVERT: G 2251 PHE cc_start: 0.8945 (t80) cc_final: 0.8557 (t80) REVERT: G 2347 GLU cc_start: 0.7971 (pp20) cc_final: 0.7710 (pm20) REVERT: G 2467 VAL cc_start: 0.9448 (t) cc_final: 0.9212 (p) REVERT: G 2790 MET cc_start: 0.1213 (mtp) cc_final: 0.0369 (mmt) REVERT: G 2932 MET cc_start: 0.1046 (ttm) cc_final: 0.0667 (tpt) REVERT: G 3654 LEU cc_start: 0.9533 (tp) cc_final: 0.9305 (pp) REVERT: G 3698 LEU cc_start: 0.9545 (tp) cc_final: 0.9146 (tp) REVERT: G 3757 GLU cc_start: 0.9104 (tp30) cc_final: 0.8371 (tm-30) REVERT: G 3778 MET cc_start: 0.9046 (ppp) cc_final: 0.8752 (ppp) REVERT: G 3875 MET cc_start: 0.8665 (mmm) cc_final: 0.8266 (mmm) REVERT: G 3897 ASN cc_start: 0.8035 (t0) cc_final: 0.7812 (t0) REVERT: G 3915 ILE cc_start: 0.9414 (mt) cc_final: 0.9171 (tp) REVERT: G 4019 LEU cc_start: 0.9255 (tp) cc_final: 0.9044 (tp) REVERT: G 4056 GLU cc_start: 0.9450 (tt0) cc_final: 0.8866 (tp30) REVERT: G 4095 LYS cc_start: 0.9336 (ttpt) cc_final: 0.8925 (pttp) REVERT: G 4168 GLU cc_start: 0.9004 (tp30) cc_final: 0.8677 (tp30) REVERT: G 4184 MET cc_start: 0.8406 (tmm) cc_final: 0.8077 (ppp) REVERT: G 4218 ILE cc_start: 0.9382 (mt) cc_final: 0.9156 (tt) REVERT: G 4630 TYR cc_start: 0.7596 (t80) cc_final: 0.7380 (t80) REVERT: G 4686 LEU cc_start: 0.8462 (tp) cc_final: 0.8253 (tt) REVERT: G 4798 MET cc_start: 0.8921 (mmt) cc_final: 0.8580 (mmt) REVERT: G 4800 LEU cc_start: 0.9287 (mp) cc_final: 0.8884 (tt) REVERT: G 4838 VAL cc_start: 0.9240 (m) cc_final: 0.8979 (p) REVERT: G 4952 GLU cc_start: 0.8472 (tm-30) cc_final: 0.8177 (tm-30) REVERT: G 4954 MET cc_start: 0.8706 (tmm) cc_final: 0.8349 (tmm) REVERT: G 5000 GLU cc_start: 0.8175 (tt0) cc_final: 0.7955 (tp30) REVERT: I 196 MET cc_start: 0.8367 (mmp) cc_final: 0.7979 (mmt) REVERT: I 197 GLN cc_start: 0.7923 (mt0) cc_final: 0.7627 (mp10) REVERT: I 491 ILE cc_start: 0.9412 (mt) cc_final: 0.9204 (mt) REVERT: I 562 GLU cc_start: 0.9246 (tt0) cc_final: 0.8949 (tm-30) REVERT: I 566 CYS cc_start: 0.8754 (m) cc_final: 0.6704 (m) REVERT: I 746 CYS cc_start: 0.9130 (m) cc_final: 0.8717 (m) REVERT: I 959 TYR cc_start: 0.7339 (m-80) cc_final: 0.7110 (m-80) REVERT: I 1118 ASP cc_start: 0.8507 (p0) cc_final: 0.8064 (p0) REVERT: I 1600 LEU cc_start: 0.8513 (OUTLIER) cc_final: 0.7516 (pt) REVERT: I 2101 MET cc_start: 0.9091 (ttp) cc_final: 0.8820 (tmm) REVERT: I 2120 MET cc_start: 0.9069 (mtp) cc_final: 0.8794 (mtp) REVERT: I 2144 ILE cc_start: 0.8479 (OUTLIER) cc_final: 0.8250 (pp) REVERT: I 2153 MET cc_start: 0.9037 (mmm) cc_final: 0.8837 (mmp) REVERT: I 2177 LEU cc_start: 0.8946 (tt) cc_final: 0.8615 (tt) REVERT: I 2197 LEU cc_start: 0.9331 (tp) cc_final: 0.9129 (tp) REVERT: I 2208 MET cc_start: 0.8915 (mtp) cc_final: 0.8651 (ttp) REVERT: I 2211 MET cc_start: 0.9391 (ttt) cc_final: 0.8768 (tmm) REVERT: I 2347 GLU cc_start: 0.7969 (pp20) cc_final: 0.7741 (pm20) REVERT: I 2457 LEU cc_start: 0.9538 (mt) cc_final: 0.9329 (tp) REVERT: I 2467 VAL cc_start: 0.9322 (t) cc_final: 0.9064 (p) REVERT: I 2790 MET cc_start: 0.1138 (mtp) cc_final: -0.0341 (mmt) REVERT: I 2932 MET cc_start: 0.1138 (ttm) cc_final: 0.0795 (mmt) REVERT: I 3654 LEU cc_start: 0.9520 (tp) cc_final: 0.9306 (pp) REVERT: I 3673 MET cc_start: 0.8900 (ttt) cc_final: 0.8583 (ttp) REVERT: I 3698 LEU cc_start: 0.9548 (tp) cc_final: 0.9102 (tp) REVERT: I 3757 GLU cc_start: 0.9084 (tp30) cc_final: 0.8338 (tm-30) REVERT: I 3778 MET cc_start: 0.9023 (ppp) cc_final: 0.8687 (ppp) REVERT: I 3875 MET cc_start: 0.8614 (mmm) cc_final: 0.8165 (mmm) REVERT: I 3897 ASN cc_start: 0.8212 (t0) cc_final: 0.7961 (t0) REVERT: I 4024 VAL cc_start: 0.8757 (p) cc_final: 0.8555 (p) REVERT: I 4056 GLU cc_start: 0.9365 (tt0) cc_final: 0.8873 (tp30) REVERT: I 4064 MET cc_start: 0.9044 (mtm) cc_final: 0.8246 (mpp) REVERT: I 4095 LYS cc_start: 0.9389 (ttpt) cc_final: 0.8964 (pptt) REVERT: I 4168 GLU cc_start: 0.9124 (tp30) cc_final: 0.8760 (tp30) REVERT: I 4218 ILE cc_start: 0.9369 (mt) cc_final: 0.9127 (tt) REVERT: I 4798 MET cc_start: 0.8886 (mmt) cc_final: 0.8550 (mmt) REVERT: I 4800 LEU cc_start: 0.9273 (mp) cc_final: 0.8856 (tt) REVERT: I 4838 VAL cc_start: 0.9238 (m) cc_final: 0.8966 (p) REVERT: I 4952 GLU cc_start: 0.8477 (tm-30) cc_final: 0.8170 (tm-30) REVERT: I 4954 MET cc_start: 0.8543 (tmm) cc_final: 0.8071 (tmm) REVERT: E 196 MET cc_start: 0.8519 (mmp) cc_final: 0.8168 (mmt) REVERT: E 197 GLN cc_start: 0.7929 (mt0) cc_final: 0.7717 (mp10) REVERT: E 379 HIS cc_start: 0.7903 (t70) cc_final: 0.7679 (t-90) REVERT: E 491 ILE cc_start: 0.9476 (mt) cc_final: 0.9209 (mt) REVERT: E 562 GLU cc_start: 0.9055 (tt0) cc_final: 0.8777 (tm-30) REVERT: E 566 CYS cc_start: 0.8681 (m) cc_final: 0.6589 (m) REVERT: E 746 CYS cc_start: 0.9083 (m) cc_final: 0.8820 (m) REVERT: E 961 MET cc_start: 0.4733 (mmp) cc_final: 0.4452 (mmm) REVERT: E 1081 TYR cc_start: 0.9010 (m-80) cc_final: 0.8597 (m-80) REVERT: E 1600 LEU cc_start: 0.8560 (OUTLIER) cc_final: 0.7569 (pt) REVERT: E 1652 GLU cc_start: 0.8494 (mm-30) cc_final: 0.7865 (tp30) REVERT: E 1673 VAL cc_start: 0.9667 (t) cc_final: 0.9455 (p) REVERT: E 2101 MET cc_start: 0.8929 (ttp) cc_final: 0.8471 (tmm) REVERT: E 2120 MET cc_start: 0.8987 (mtp) cc_final: 0.8712 (mtp) REVERT: E 2144 ILE cc_start: 0.8436 (OUTLIER) cc_final: 0.8226 (pp) REVERT: E 2153 MET cc_start: 0.8842 (mmm) cc_final: 0.8620 (mmp) REVERT: E 2211 MET cc_start: 0.9163 (ttt) cc_final: 0.8684 (tmm) REVERT: E 2231 SER cc_start: 0.8553 (t) cc_final: 0.8316 (p) REVERT: E 2302 LEU cc_start: 0.9462 (tp) cc_final: 0.9252 (tp) REVERT: E 2932 MET cc_start: 0.1547 (ttm) cc_final: 0.1088 (mmt) REVERT: E 3698 LEU cc_start: 0.9513 (tp) cc_final: 0.9117 (tp) REVERT: E 3758 MET cc_start: 0.8636 (tpt) cc_final: 0.8254 (tpp) REVERT: E 3778 MET cc_start: 0.8868 (ppp) cc_final: 0.8623 (ppp) REVERT: E 3875 MET cc_start: 0.8671 (mmm) cc_final: 0.8315 (mmm) REVERT: E 3897 ASN cc_start: 0.7860 (t0) cc_final: 0.7597 (t0) REVERT: E 3930 ILE cc_start: 0.9518 (mt) cc_final: 0.9317 (mt) REVERT: E 4019 LEU cc_start: 0.9257 (tp) cc_final: 0.8951 (tp) REVERT: E 4024 VAL cc_start: 0.8650 (p) cc_final: 0.8439 (p) REVERT: E 4056 GLU cc_start: 0.9281 (tt0) cc_final: 0.8745 (tp30) REVERT: E 4095 LYS cc_start: 0.9396 (ttpt) cc_final: 0.8914 (pptt) REVERT: E 4181 ILE cc_start: 0.8976 (tt) cc_final: 0.8776 (mm) REVERT: E 4184 MET cc_start: 0.8564 (tmm) cc_final: 0.8143 (ppp) REVERT: E 4218 ILE cc_start: 0.9235 (mt) cc_final: 0.8948 (tt) REVERT: E 4686 LEU cc_start: 0.8357 (tp) cc_final: 0.8152 (tp) REVERT: E 4813 LEU cc_start: 0.9419 (tp) cc_final: 0.9172 (tp) REVERT: E 4838 VAL cc_start: 0.9068 (m) cc_final: 0.8805 (p) REVERT: E 4880 MET cc_start: 0.8393 (mtp) cc_final: 0.8071 (ttm) REVERT: E 4954 MET cc_start: 0.8516 (tmm) cc_final: 0.8143 (tmm) outliers start: 64 outliers final: 17 residues processed: 2266 average time/residue: 1.0030 time to fit residues: 3950.0301 Evaluate side-chains 1217 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 1193 time to evaluate : 8.861 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 33 optimal weight: 9.9990 chunk 30 optimal weight: 20.0000 chunk 16 optimal weight: 4.9990 chunk 10 optimal weight: 9.9990 chunk 20 optimal weight: 20.0000 chunk 31 optimal weight: 20.0000 chunk 12 optimal weight: 5.9990 chunk 19 optimal weight: 0.0870 chunk 23 optimal weight: 9.9990 chunk 36 optimal weight: 5.9990 chunk 11 optimal weight: 40.0000 overall best weight: 5.4166 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 87 HIS A 87 HIS H 87 HIS J 87 HIS B 57 ASN ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 156 GLN ** B 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 379 HIS ** B 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 399 GLN B 413 GLN B 465 GLN ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 797 HIS B 921 ASN B 949 ASN ** B1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1598 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1660 GLN B1679 ASN B1688 HIS ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1775 HIS B1776 HIS B1952 GLN B1972 ASN B2041 HIS ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2349 ASN B2763 HIS B2884 ASN B2931 GLN B3771 HIS B3781 GLN B3809 ASN B3830 GLN B3960 GLN ** B3976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B3994 HIS ** B4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4054 ASN B4142 ASN B4153 HIS B4209 GLN B4553 ASN B4691 GLN B4803 HIS ** B4806 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4812 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B4947 GLN ** B4983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B5003 HIS G 57 ASN ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 138 GLN G 156 GLN ** G 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 379 HIS ** G 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 465 GLN ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 797 HIS G 921 ASN G 949 ASN ** G1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1598 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G1679 ASN G1688 HIS ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1775 HIS G1776 HIS G1952 GLN ** G1972 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G2041 HIS ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G2349 ASN G2763 HIS G2884 ASN G2931 GLN G3771 HIS G3781 GLN G3809 ASN G3830 GLN ** G3976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G3994 HIS G4054 ASN G4142 ASN G4153 HIS G4209 GLN G4553 ASN G4691 GLN G4803 HIS ** G4806 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4812 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G4947 GLN ** G4983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 57 ASN ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 151 HIS I 273 HIS ** I 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 465 GLN ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 495 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 797 HIS I 921 ASN I 949 ASN ** I1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1598 GLN I1679 ASN I1688 HIS ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1775 HIS I1776 HIS I1952 GLN ** I1972 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I2349 ASN I2763 HIS I2884 ASN I3771 HIS I3781 GLN I3809 ASN I3830 GLN ** I3976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I3994 HIS I4054 ASN I4142 ASN ** I4153 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I4209 GLN I4553 ASN ** I4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4803 HIS I4806 ASN ** I4812 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I4947 GLN ** I4983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I5003 HIS E 57 ASN ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 151 HIS E 156 GLN ** E 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 379 HIS ** E 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 465 GLN ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 797 HIS E 921 ASN E 949 ASN ** E1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1598 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1679 ASN E1688 HIS ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1775 HIS E1776 HIS E1952 GLN E1972 ASN E2036 GLN E2041 HIS E2095 GLN ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2349 ASN E2763 HIS E2884 ASN E3771 HIS E3781 GLN E3809 ASN E3830 GLN ** E3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E3994 HIS E4054 ASN E4142 ASN E4153 HIS E4209 GLN E4553 ASN E4803 HIS ** E4806 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4812 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E4947 GLN ** E4983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E5003 HIS Total number of N/Q/H flips: 133 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7977 moved from start: 0.2798 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.077 123720 Z= 0.363 Angle : 0.798 9.749 168736 Z= 0.411 Chirality : 0.042 0.226 19720 Planarity : 0.006 0.088 22200 Dihedral : 6.924 84.969 18292 Min Nonbonded Distance : 2.052 Molprobity Statistics. All-atom Clashscore : 14.70 Ramachandran Plot: Outliers : 0.12 % Allowed : 11.93 % Favored : 87.95 % Rotamer: Outliers : 0.11 % Allowed : 3.30 % Favored : 96.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 2.44 % Twisted General : 0.24 % 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: -3.21 (0.07), residues: 13356 helix: -1.40 (0.06), residues: 5952 sheet: -2.37 (0.15), residues: 1140 loop : -2.80 (0.07), residues: 6264 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP I5019 HIS 0.009 0.002 HIS B3994 PHE 0.033 0.003 PHE I 674 TYR 0.030 0.002 TYR I1712 ARG 0.016 0.001 ARG J 40 *********************** 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 1342 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 1331 time to evaluate : 8.930 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 47 LYS cc_start: 0.9415 (mttt) cc_final: 0.8968 (mmtm) REVERT: F 73 LYS cc_start: 0.9361 (tttm) cc_final: 0.8934 (mtmm) REVERT: F 106 LEU cc_start: 0.9032 (mt) cc_final: 0.8706 (pt) REVERT: A 47 LYS cc_start: 0.9488 (mttt) cc_final: 0.9013 (mmtm) REVERT: A 106 LEU cc_start: 0.9045 (mt) cc_final: 0.8725 (pt) REVERT: H 44 LYS cc_start: 0.9377 (mmmm) cc_final: 0.8891 (mmtm) REVERT: H 47 LYS cc_start: 0.9420 (mttt) cc_final: 0.8966 (mmtm) REVERT: H 66 MET cc_start: 0.8477 (mtp) cc_final: 0.8272 (mmm) REVERT: H 73 LYS cc_start: 0.9216 (tttm) cc_final: 0.8918 (ttpp) REVERT: H 106 LEU cc_start: 0.8982 (mt) cc_final: 0.8655 (pt) REVERT: J 34 LYS cc_start: 0.8474 (mttm) cc_final: 0.7806 (mppt) REVERT: J 44 LYS cc_start: 0.9384 (mmmm) cc_final: 0.8895 (mmtm) REVERT: J 47 LYS cc_start: 0.9432 (mttt) cc_final: 0.8994 (mmtm) REVERT: J 73 LYS cc_start: 0.9295 (tttm) cc_final: 0.8855 (mtmm) REVERT: J 106 LEU cc_start: 0.8984 (mt) cc_final: 0.8623 (pt) REVERT: B 116 MET cc_start: 0.9005 (mtm) cc_final: 0.8666 (mtt) REVERT: B 177 GLU cc_start: 0.8565 (mt-10) cc_final: 0.8260 (tm-30) REVERT: B 316 PHE cc_start: 0.8577 (m-80) cc_final: 0.8329 (m-80) REVERT: B 471 LEU cc_start: 0.9484 (tp) cc_final: 0.9220 (tt) REVERT: B 688 LEU cc_start: 0.7625 (pt) cc_final: 0.7357 (pp) REVERT: B 757 PHE cc_start: 0.7721 (m-10) cc_final: 0.7468 (m-10) REVERT: B 1151 CYS cc_start: 0.8346 (m) cc_final: 0.7871 (m) REVERT: B 1183 GLU cc_start: 0.8614 (pm20) cc_final: 0.8373 (pm20) REVERT: B 2101 MET cc_start: 0.8866 (ttp) cc_final: 0.8647 (tmm) REVERT: B 2166 LEU cc_start: 0.9202 (tp) cc_final: 0.8793 (tp) REVERT: B 2197 LEU cc_start: 0.9539 (tp) cc_final: 0.9309 (tp) REVERT: B 2203 MET cc_start: 0.8402 (tmm) cc_final: 0.7994 (tmm) REVERT: B 2211 MET cc_start: 0.9489 (ttt) cc_final: 0.8914 (tmm) REVERT: B 2291 GLN cc_start: 0.8962 (mp10) cc_final: 0.8682 (mp10) REVERT: B 2347 GLU cc_start: 0.8421 (pp20) cc_final: 0.7941 (pm20) REVERT: B 2932 MET cc_start: -0.0308 (ttm) cc_final: -0.0826 (mmt) REVERT: B 3717 ASP cc_start: 0.7968 (p0) cc_final: 0.7539 (p0) REVERT: B 3718 GLU cc_start: 0.8920 (tp30) cc_final: 0.8464 (tm-30) REVERT: B 3757 GLU cc_start: 0.9128 (tp30) cc_final: 0.8521 (tm-30) REVERT: B 3875 MET cc_start: 0.8251 (mmm) cc_final: 0.7275 (mmm) REVERT: B 4056 GLU cc_start: 0.9336 (tt0) cc_final: 0.8912 (tp30) REVERT: B 4057 MET cc_start: 0.9117 (tpp) cc_final: 0.8300 (tpp) REVERT: B 4064 MET cc_start: 0.8928 (mtm) cc_final: 0.7864 (mpp) REVERT: B 4107 GLU cc_start: 0.9236 (mt-10) cc_final: 0.8929 (mp0) REVERT: B 4119 GLU cc_start: 0.8525 (mm-30) cc_final: 0.8030 (mp0) REVERT: B 4161 ARG cc_start: 0.9154 (mmt180) cc_final: 0.8932 (mpt180) REVERT: B 4684 ASP cc_start: 0.8536 (t0) cc_final: 0.8278 (t0) REVERT: B 4769 MET cc_start: 0.4415 (ppp) cc_final: 0.3906 (tmm) REVERT: B 4796 MET cc_start: 0.9161 (tpt) cc_final: 0.8888 (tpt) REVERT: B 4864 ASN cc_start: 0.8627 (m-40) cc_final: 0.8402 (t0) REVERT: B 4952 GLU cc_start: 0.8471 (tm-30) cc_final: 0.8250 (tm-30) REVERT: B 4989 MET cc_start: 0.8188 (tmm) cc_final: 0.7862 (tmm) REVERT: B 5016 GLU cc_start: 0.8644 (mt-10) cc_final: 0.8038 (mt-10) REVERT: G 116 MET cc_start: 0.9198 (mtm) cc_final: 0.8771 (mtp) REVERT: G 196 MET cc_start: 0.8685 (mmp) cc_final: 0.8450 (mmm) REVERT: G 210 GLU cc_start: 0.9285 (tp30) cc_final: 0.8892 (tp30) REVERT: G 224 HIS cc_start: 0.7063 (t70) cc_final: 0.6828 (t-170) REVERT: G 688 LEU cc_start: 0.7956 (pt) cc_final: 0.7689 (pp) REVERT: G 959 TYR cc_start: 0.7099 (m-80) cc_final: 0.6621 (m-80) REVERT: G 1151 CYS cc_start: 0.8560 (m) cc_final: 0.8088 (m) REVERT: G 1183 GLU cc_start: 0.8584 (pm20) cc_final: 0.8283 (pm20) REVERT: G 1579 MET cc_start: 0.8601 (mtm) cc_final: 0.8306 (mtm) REVERT: G 1608 MET cc_start: 0.8281 (mtp) cc_final: 0.7879 (mtp) REVERT: G 1648 MET cc_start: 0.9016 (ptm) cc_final: 0.8815 (ptm) REVERT: G 1652 GLU cc_start: 0.8739 (mm-30) cc_final: 0.8144 (mm-30) REVERT: G 1657 LEU cc_start: 0.9435 (mp) cc_final: 0.8756 (mp) REVERT: G 2101 MET cc_start: 0.9186 (ttp) cc_final: 0.8723 (tmm) REVERT: G 2153 MET cc_start: 0.8995 (mmp) cc_final: 0.8776 (mmp) REVERT: G 2203 MET cc_start: 0.7943 (tmm) cc_final: 0.7452 (tmm) REVERT: G 2211 MET cc_start: 0.9358 (ttt) cc_final: 0.8939 (tmm) REVERT: G 2347 GLU cc_start: 0.8129 (pp20) cc_final: 0.7861 (pm20) REVERT: G 2790 MET cc_start: 0.1405 (mtp) cc_final: 0.0486 (mmt) REVERT: G 2874 MET cc_start: -0.2852 (ttm) cc_final: -0.3395 (ttm) REVERT: G 2932 MET cc_start: 0.1406 (ttm) cc_final: 0.1060 (tpp) REVERT: G 3718 GLU cc_start: 0.8891 (tp30) cc_final: 0.8580 (tm-30) REVERT: G 3757 GLU cc_start: 0.9081 (tp30) cc_final: 0.8487 (tm-30) REVERT: G 3778 MET cc_start: 0.9152 (ppp) cc_final: 0.8422 (ppp) REVERT: G 3803 SER cc_start: 0.9002 (m) cc_final: 0.8798 (t) REVERT: G 3875 MET cc_start: 0.8704 (mmm) cc_final: 0.8126 (mmm) REVERT: G 3950 ASN cc_start: 0.8975 (t0) cc_final: 0.8742 (p0) REVERT: G 4019 LEU cc_start: 0.9223 (tp) cc_final: 0.8971 (tp) REVERT: G 4056 GLU cc_start: 0.9324 (tt0) cc_final: 0.8829 (tp30) REVERT: G 4064 MET cc_start: 0.8951 (mtp) cc_final: 0.8385 (mmm) REVERT: G 4095 LYS cc_start: 0.9441 (ttpt) cc_final: 0.9028 (pptt) REVERT: G 4168 GLU cc_start: 0.9002 (tp30) cc_final: 0.8688 (tp30) REVERT: G 4684 ASP cc_start: 0.8664 (t0) cc_final: 0.8402 (t0) REVERT: G 4769 MET cc_start: 0.4703 (ppp) cc_final: 0.4106 (tmm) REVERT: G 4864 ASN cc_start: 0.8373 (m-40) cc_final: 0.7690 (t0) REVERT: G 4952 GLU cc_start: 0.8477 (tm-30) cc_final: 0.8269 (tm-30) REVERT: G 4954 MET cc_start: 0.8576 (tmm) cc_final: 0.8350 (tmm) REVERT: G 4989 MET cc_start: 0.7899 (tmm) cc_final: 0.7513 (tmm) REVERT: G 4993 MET cc_start: 0.8311 (ttm) cc_final: 0.7530 (ttm) REVERT: G 5016 GLU cc_start: 0.8508 (mt-10) cc_final: 0.7918 (mt-10) REVERT: G 5020 ASP cc_start: 0.8661 (m-30) cc_final: 0.8444 (m-30) REVERT: I 116 MET cc_start: 0.9230 (mtm) cc_final: 0.8862 (mtp) REVERT: I 196 MET cc_start: 0.8592 (mmp) cc_final: 0.8297 (mmt) REVERT: I 379 HIS cc_start: 0.8026 (t-90) cc_final: 0.7661 (t-90) REVERT: I 688 LEU cc_start: 0.7926 (pt) cc_final: 0.7650 (pp) REVERT: I 757 PHE cc_start: 0.7959 (m-10) cc_final: 0.7605 (m-10) REVERT: I 959 TYR cc_start: 0.7441 (m-80) cc_final: 0.7095 (m-80) REVERT: I 1118 ASP cc_start: 0.8343 (p0) cc_final: 0.8062 (p0) REVERT: I 1151 CYS cc_start: 0.8523 (m) cc_final: 0.8041 (m) REVERT: I 1183 GLU cc_start: 0.8572 (pm20) cc_final: 0.8232 (pm20) REVERT: I 1648 MET cc_start: 0.8949 (ptm) cc_final: 0.8695 (ttp) REVERT: I 1652 GLU cc_start: 0.8769 (mm-30) cc_final: 0.8052 (tp30) REVERT: I 1657 LEU cc_start: 0.9399 (mp) cc_final: 0.9105 (mp) REVERT: I 1713 ASP cc_start: 0.8453 (t70) cc_final: 0.8210 (t70) REVERT: I 2203 MET cc_start: 0.7803 (tmm) cc_final: 0.7264 (tmm) REVERT: I 2211 MET cc_start: 0.9401 (ttt) cc_final: 0.8949 (tmm) REVERT: I 2281 ILE cc_start: 0.9032 (mt) cc_final: 0.8614 (mt) REVERT: I 2337 PHE cc_start: 0.8571 (m-80) cc_final: 0.8046 (m-80) REVERT: I 2355 ARG cc_start: 0.8720 (mtm180) cc_final: 0.8274 (tmm160) REVERT: I 2356 LEU cc_start: 0.9645 (tp) cc_final: 0.9009 (pp) REVERT: I 2457 LEU cc_start: 0.9482 (mt) cc_final: 0.9215 (tt) REVERT: I 2932 MET cc_start: 0.1224 (ttm) cc_final: 0.0899 (mmt) REVERT: I 3717 ASP cc_start: 0.8191 (p0) cc_final: 0.7728 (p0) REVERT: I 3757 GLU cc_start: 0.9115 (tp30) cc_final: 0.8542 (tm-30) REVERT: I 3875 MET cc_start: 0.8690 (mmm) cc_final: 0.8096 (mmm) REVERT: I 3950 ASN cc_start: 0.8870 (t0) cc_final: 0.8358 (t0) REVERT: I 4020 GLN cc_start: 0.8505 (tt0) cc_final: 0.8127 (tm-30) REVERT: I 4050 GLU cc_start: 0.9159 (tt0) cc_final: 0.8859 (mm-30) REVERT: I 4056 GLU cc_start: 0.9354 (tt0) cc_final: 0.8896 (tp30) REVERT: I 4064 MET cc_start: 0.9033 (mtm) cc_final: 0.8130 (mpp) REVERT: I 4095 LYS cc_start: 0.9408 (ttpt) cc_final: 0.8990 (pptt) REVERT: I 4139 ILE cc_start: 0.9160 (tp) cc_final: 0.8834 (tp) REVERT: I 4684 ASP cc_start: 0.8668 (t0) cc_final: 0.8448 (t0) REVERT: I 4769 MET cc_start: 0.4725 (ppp) cc_final: 0.4127 (tmm) REVERT: I 4864 ASN cc_start: 0.8550 (m110) cc_final: 0.8013 (t0) REVERT: I 4952 GLU cc_start: 0.8493 (tm-30) cc_final: 0.8158 (tm-30) REVERT: I 4953 ASP cc_start: 0.8609 (m-30) cc_final: 0.8333 (m-30) REVERT: I 4954 MET cc_start: 0.8473 (tmm) cc_final: 0.8226 (tmm) REVERT: I 4993 MET cc_start: 0.8355 (ttm) cc_final: 0.7631 (ttm) REVERT: I 5016 GLU cc_start: 0.8543 (mt-10) cc_final: 0.7936 (mt-10) REVERT: E 107 ILE cc_start: 0.9247 (mt) cc_final: 0.8447 (mp) REVERT: E 116 MET cc_start: 0.9172 (mtm) cc_final: 0.8890 (mtp) REVERT: E 196 MET cc_start: 0.8528 (mmp) cc_final: 0.8301 (mmt) REVERT: E 291 LEU cc_start: 0.8326 (mm) cc_final: 0.8017 (mt) REVERT: E 379 HIS cc_start: 0.7841 (t-90) cc_final: 0.7592 (t-90) REVERT: E 688 LEU cc_start: 0.7690 (pt) cc_final: 0.7416 (pp) REVERT: E 959 TYR cc_start: 0.7303 (m-80) cc_final: 0.6840 (m-80) REVERT: E 961 MET cc_start: 0.5410 (mmp) cc_final: 0.4963 (mmm) REVERT: E 1151 CYS cc_start: 0.8325 (m) cc_final: 0.7872 (m) REVERT: E 1579 MET cc_start: 0.8615 (mtm) cc_final: 0.8284 (mtm) REVERT: E 1676 LEU cc_start: 0.9164 (pt) cc_final: 0.8962 (pt) REVERT: E 2116 LEU cc_start: 0.9700 (tp) cc_final: 0.9314 (tp) REVERT: E 2120 MET cc_start: 0.9087 (mtp) cc_final: 0.8446 (mtp) REVERT: E 2178 MET cc_start: 0.8787 (ttm) cc_final: 0.8582 (ttp) REVERT: E 2203 MET cc_start: 0.7570 (tmm) cc_final: 0.7129 (tmm) REVERT: E 2337 PHE cc_start: 0.8311 (m-80) cc_final: 0.7853 (m-80) REVERT: E 3758 MET cc_start: 0.8977 (tpt) cc_final: 0.8733 (tpp) REVERT: E 3778 MET cc_start: 0.8876 (ppp) cc_final: 0.8592 (ppp) REVERT: E 3875 MET cc_start: 0.8707 (mmm) cc_final: 0.8255 (mmm) REVERT: E 3916 ILE cc_start: 0.9288 (pt) cc_final: 0.8991 (mt) REVERT: E 3950 ASN cc_start: 0.8692 (t0) cc_final: 0.8350 (t0) REVERT: E 4020 GLN cc_start: 0.8448 (tt0) cc_final: 0.8190 (tm-30) REVERT: E 4050 GLU cc_start: 0.9234 (tt0) cc_final: 0.8886 (mm-30) REVERT: E 4056 GLU cc_start: 0.9303 (tt0) cc_final: 0.8767 (tp30) REVERT: E 4064 MET cc_start: 0.8827 (mtp) cc_final: 0.8395 (mmm) REVERT: E 4095 LYS cc_start: 0.9415 (ttpt) cc_final: 0.8987 (pptt) REVERT: E 4139 ILE cc_start: 0.9107 (tp) cc_final: 0.8662 (tp) REVERT: E 4684 ASP cc_start: 0.8391 (t0) cc_final: 0.8170 (t0) REVERT: E 4769 MET cc_start: 0.4920 (ppp) cc_final: 0.4396 (tmm) REVERT: E 4864 ASN cc_start: 0.8463 (m-40) cc_final: 0.7858 (t0) REVERT: E 4952 GLU cc_start: 0.8389 (tm-30) cc_final: 0.8064 (tm-30) REVERT: E 4953 ASP cc_start: 0.8488 (m-30) cc_final: 0.8283 (m-30) REVERT: E 4954 MET cc_start: 0.8525 (tmm) cc_final: 0.8285 (tmm) REVERT: E 5016 GLU cc_start: 0.8590 (mt-10) cc_final: 0.8100 (mt-10) outliers start: 11 outliers final: 11 residues processed: 1342 average time/residue: 0.9742 time to fit residues: 2331.2276 Evaluate side-chains 973 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 962 time to evaluate : 8.915 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 30 optimal weight: 20.0000 chunk 24 optimal weight: 6.9990 chunk 10 optimal weight: 20.0000 chunk 36 optimal weight: 7.9990 chunk 39 optimal weight: 8.9990 chunk 32 optimal weight: 10.0000 chunk 12 optimal weight: 10.0000 chunk 29 optimal weight: 3.9990 chunk 35 optimal weight: 5.9990 chunk 27 optimal weight: 7.9990 chunk 18 optimal weight: 0.3980 overall best weight: 5.0788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 113 HIS ** B 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 273 HIS B 383 HIS ** B 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 461 HIS ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 877 ASN ** B 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1598 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1660 GLN B1688 HIS ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1776 HIS B1972 ASN ** B2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3946 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4054 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4691 GLN B4806 ASN ** B4812 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B4886 HIS ** B4983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 273 HIS ** G 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 461 HIS ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 877 ASN ** G 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1598 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G1688 HIS ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1776 HIS G1972 ASN G2005 GLN ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G3950 ASN G3976 ASN ** G4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4054 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4806 ASN ** G4812 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G4886 HIS ** G4983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 465 GLN ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 495 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 877 ASN ** I 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1688 HIS ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1776 HIS ** I1972 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I2931 GLN ** I3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4054 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I4153 HIS I4691 GLN ** I4812 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I4886 HIS ** I4983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 273 HIS ** E 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 877 ASN ** E 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1598 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1663 HIS E1688 HIS ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1776 HIS E1972 ASN E2005 GLN ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E2931 GLN ** E3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4054 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E4806 ASN ** E4812 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E4886 HIS ** E4983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 41 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8010 moved from start: 0.3493 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.065 123720 Z= 0.322 Angle : 0.736 9.255 168736 Z= 0.376 Chirality : 0.042 0.273 19720 Planarity : 0.005 0.085 22200 Dihedral : 6.637 78.934 18292 Min Nonbonded Distance : 2.048 Molprobity Statistics. All-atom Clashscore : 14.07 Ramachandran Plot: Outliers : 0.13 % Allowed : 11.78 % Favored : 88.10 % Rotamer: Outliers : 0.09 % Allowed : 4.50 % Favored : 95.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 2.44 % Twisted General : 0.20 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.52 (0.07), residues: 13356 helix: -0.51 (0.06), residues: 5988 sheet: -2.38 (0.14), residues: 1244 loop : -2.75 (0.08), residues: 6124 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRP E3661 HIS 0.013 0.002 HIS E 597 PHE 0.024 0.002 PHE G4103 TYR 0.028 0.002 TYR I1711 ARG 0.012 0.001 ARG I3949 *********************** 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 1201 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 1192 time to evaluate : 9.053 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: F 34 LYS cc_start: 0.8265 (mmmt) cc_final: 0.7726 (mppt) REVERT: F 47 LYS cc_start: 0.9461 (mttt) cc_final: 0.9052 (mmtm) REVERT: F 106 LEU cc_start: 0.9145 (mt) cc_final: 0.8881 (pt) REVERT: A 34 LYS cc_start: 0.8347 (mmtp) cc_final: 0.7504 (mppt) REVERT: A 73 LYS cc_start: 0.9237 (tttm) cc_final: 0.8730 (mtmm) REVERT: A 106 LEU cc_start: 0.9097 (mt) cc_final: 0.8818 (pt) REVERT: H 34 LYS cc_start: 0.7594 (mttt) cc_final: 0.7318 (mmtp) REVERT: H 44 LYS cc_start: 0.9381 (mmmm) cc_final: 0.8809 (mmtm) REVERT: H 73 LYS cc_start: 0.9222 (tttm) cc_final: 0.8678 (mtmm) REVERT: H 106 LEU cc_start: 0.9047 (mt) cc_final: 0.8738 (pt) REVERT: J 44 LYS cc_start: 0.9375 (mmmm) cc_final: 0.8789 (mmtm) REVERT: J 106 LEU cc_start: 0.9029 (mt) cc_final: 0.8739 (pt) REVERT: B 116 MET cc_start: 0.9100 (mtm) cc_final: 0.8600 (mtt) REVERT: B 151 HIS cc_start: 0.8606 (m-70) cc_final: 0.8248 (m90) REVERT: B 316 PHE cc_start: 0.8527 (m-80) cc_final: 0.8205 (m-80) REVERT: B 346 CYS cc_start: 0.9094 (m) cc_final: 0.7997 (m) REVERT: B 667 MET cc_start: 0.7922 (tpt) cc_final: 0.7559 (tpt) REVERT: B 757 PHE cc_start: 0.7868 (m-10) cc_final: 0.7585 (m-10) REVERT: B 1151 CYS cc_start: 0.8492 (m) cc_final: 0.7991 (m) REVERT: B 1183 GLU cc_start: 0.8692 (pm20) cc_final: 0.8450 (pm20) REVERT: B 1579 MET cc_start: 0.8865 (mtm) cc_final: 0.8533 (mtm) REVERT: B 1608 MET cc_start: 0.8294 (mtp) cc_final: 0.8017 (mtp) REVERT: B 2116 LEU cc_start: 0.9621 (tp) cc_final: 0.9410 (tp) REVERT: B 2120 MET cc_start: 0.9153 (ttm) cc_final: 0.8672 (mtp) REVERT: B 2197 LEU cc_start: 0.9548 (tp) cc_final: 0.9328 (tp) REVERT: B 2203 MET cc_start: 0.8387 (tmm) cc_final: 0.7979 (tmm) REVERT: B 2228 MET cc_start: 0.8086 (tpt) cc_final: 0.7525 (tpt) REVERT: B 2291 GLN cc_start: 0.9095 (mp10) cc_final: 0.8745 (mp10) REVERT: B 2347 GLU cc_start: 0.8388 (pp20) cc_final: 0.7931 (pm20) REVERT: B 3757 GLU cc_start: 0.9125 (tp30) cc_final: 0.8601 (tm-30) REVERT: B 3777 GLU cc_start: 0.8656 (mp0) cc_final: 0.8419 (mp0) REVERT: B 3778 MET cc_start: 0.9301 (ppp) cc_final: 0.9038 (ppp) REVERT: B 3875 MET cc_start: 0.8374 (mmm) cc_final: 0.7380 (mmm) REVERT: B 4056 GLU cc_start: 0.9330 (tt0) cc_final: 0.8825 (tp30) REVERT: B 4057 MET cc_start: 0.9194 (tpp) cc_final: 0.8354 (tpp) REVERT: B 4064 MET cc_start: 0.8916 (mtm) cc_final: 0.7895 (mpp) REVERT: B 4095 LYS cc_start: 0.9375 (ttpt) cc_final: 0.8962 (pptt) REVERT: B 4119 GLU cc_start: 0.8569 (mm-30) cc_final: 0.8036 (mp0) REVERT: B 4184 MET cc_start: 0.8699 (ppp) cc_final: 0.8276 (ppp) REVERT: B 4231 MET cc_start: 0.9373 (mmm) cc_final: 0.8247 (mmm) REVERT: B 4684 ASP cc_start: 0.8764 (t0) cc_final: 0.8432 (t0) REVERT: B 4769 MET cc_start: 0.4406 (ppp) cc_final: 0.4042 (tmm) REVERT: B 4864 ASN cc_start: 0.8688 (m-40) cc_final: 0.8371 (t0) REVERT: B 4952 GLU cc_start: 0.8367 (tm-30) cc_final: 0.7890 (tm-30) REVERT: B 4989 MET cc_start: 0.8348 (tmm) cc_final: 0.7837 (tmm) REVERT: B 5020 ASP cc_start: 0.8374 (m-30) cc_final: 0.8150 (m-30) REVERT: G 116 MET cc_start: 0.9203 (mtm) cc_final: 0.8810 (mtt) REVERT: G 196 MET cc_start: 0.8715 (mmp) cc_final: 0.8457 (mmt) REVERT: G 224 HIS cc_start: 0.7347 (t70) cc_final: 0.7140 (t-170) REVERT: G 517 GLU cc_start: 0.8963 (mp0) cc_final: 0.8666 (pm20) REVERT: G 667 MET cc_start: 0.7754 (tpt) cc_final: 0.7346 (tpt) REVERT: G 757 PHE cc_start: 0.7866 (m-10) cc_final: 0.7572 (m-10) REVERT: G 959 TYR cc_start: 0.7085 (m-80) cc_final: 0.6816 (m-80) REVERT: G 1151 CYS cc_start: 0.8500 (m) cc_final: 0.8035 (m) REVERT: G 1183 GLU cc_start: 0.8692 (pm20) cc_final: 0.8347 (pm20) REVERT: G 2120 MET cc_start: 0.9178 (ttm) cc_final: 0.8738 (mtp) REVERT: G 2170 MET cc_start: 0.8207 (tpt) cc_final: 0.7921 (tpp) REVERT: G 2203 MET cc_start: 0.8070 (tmm) cc_final: 0.7748 (tmm) REVERT: G 2208 MET cc_start: 0.9009 (ttt) cc_final: 0.8557 (ttp) REVERT: G 2211 MET cc_start: 0.9364 (ttt) cc_final: 0.9083 (tmm) REVERT: G 2347 GLU cc_start: 0.8152 (pp20) cc_final: 0.7784 (pm20) REVERT: G 2790 MET cc_start: 0.1664 (mtp) cc_final: 0.0434 (mmt) REVERT: G 3717 ASP cc_start: 0.7943 (p0) cc_final: 0.7703 (p0) REVERT: G 3777 GLU cc_start: 0.8597 (mp0) cc_final: 0.8349 (mp0) REVERT: G 3778 MET cc_start: 0.9230 (ppp) cc_final: 0.8818 (ppp) REVERT: G 3803 SER cc_start: 0.9064 (m) cc_final: 0.8835 (t) REVERT: G 3875 MET cc_start: 0.8436 (mmm) cc_final: 0.7750 (mmm) REVERT: G 4016 LEU cc_start: 0.8968 (tt) cc_final: 0.8603 (tp) REVERT: G 4056 GLU cc_start: 0.9342 (tt0) cc_final: 0.8752 (tp30) REVERT: G 4057 MET cc_start: 0.9220 (tpp) cc_final: 0.8241 (tpp) REVERT: G 4064 MET cc_start: 0.8943 (mtp) cc_final: 0.8445 (mmm) REVERT: G 4095 LYS cc_start: 0.9478 (ttpt) cc_final: 0.9015 (pptt) REVERT: G 4162 ASN cc_start: 0.9074 (m110) cc_final: 0.8862 (m110) REVERT: G 4168 GLU cc_start: 0.8903 (tp30) cc_final: 0.8626 (tp30) REVERT: G 4184 MET cc_start: 0.8667 (ppp) cc_final: 0.8275 (ppp) REVERT: G 4684 ASP cc_start: 0.8865 (t0) cc_final: 0.8492 (t0) REVERT: G 4769 MET cc_start: 0.4916 (ppp) cc_final: 0.4514 (ppp) REVERT: G 4952 GLU cc_start: 0.8456 (tm-30) cc_final: 0.8002 (tm-30) REVERT: G 4954 MET cc_start: 0.8678 (tmm) cc_final: 0.8415 (tmm) REVERT: G 4989 MET cc_start: 0.8049 (tmm) cc_final: 0.7588 (tmm) REVERT: G 5016 GLU cc_start: 0.8492 (mt-10) cc_final: 0.7958 (mt-10) REVERT: G 5020 ASP cc_start: 0.8606 (m-30) cc_final: 0.8405 (m-30) REVERT: I 116 MET cc_start: 0.9242 (mtm) cc_final: 0.8825 (mpp) REVERT: I 210 GLU cc_start: 0.9247 (tp30) cc_final: 0.8897 (tp30) REVERT: I 379 HIS cc_start: 0.8014 (t-90) cc_final: 0.7644 (t-90) REVERT: I 566 CYS cc_start: 0.8684 (m) cc_final: 0.8467 (m) REVERT: I 667 MET cc_start: 0.7942 (tpt) cc_final: 0.7713 (tpt) REVERT: I 757 PHE cc_start: 0.7766 (m-10) cc_final: 0.7542 (m-10) REVERT: I 959 TYR cc_start: 0.7461 (m-80) cc_final: 0.7203 (m-80) REVERT: I 1118 ASP cc_start: 0.8456 (p0) cc_final: 0.8083 (p0) REVERT: I 1151 CYS cc_start: 0.8466 (m) cc_final: 0.7964 (m) REVERT: I 1183 GLU cc_start: 0.8712 (pm20) cc_final: 0.8330 (pm20) REVERT: I 1579 MET cc_start: 0.8634 (mtm) cc_final: 0.8395 (mtm) REVERT: I 1608 MET cc_start: 0.8221 (mtp) cc_final: 0.7944 (mtp) REVERT: I 1657 LEU cc_start: 0.9223 (mp) cc_final: 0.8802 (mp) REVERT: I 1661 ARG cc_start: 0.8992 (ttm110) cc_final: 0.8518 (ttm110) REVERT: I 2120 MET cc_start: 0.9053 (ttm) cc_final: 0.8818 (mtp) REVERT: I 2197 LEU cc_start: 0.9575 (tp) cc_final: 0.9304 (tt) REVERT: I 2203 MET cc_start: 0.7962 (tmm) cc_final: 0.7525 (tmm) REVERT: I 2208 MET cc_start: 0.8955 (ttt) cc_final: 0.8576 (ttp) REVERT: I 2211 MET cc_start: 0.9366 (ttt) cc_final: 0.9166 (tmm) REVERT: I 2337 PHE cc_start: 0.8592 (m-80) cc_final: 0.8251 (m-80) REVERT: I 2349 ASN cc_start: 0.8336 (m110) cc_final: 0.7758 (t0) REVERT: I 2457 LEU cc_start: 0.9445 (mt) cc_final: 0.9135 (tt) REVERT: I 3757 GLU cc_start: 0.9140 (tp30) cc_final: 0.8600 (tm-30) REVERT: I 3777 GLU cc_start: 0.8646 (mp0) cc_final: 0.8377 (mp0) REVERT: I 3778 MET cc_start: 0.9100 (ppp) cc_final: 0.8868 (ppp) REVERT: I 3875 MET cc_start: 0.8410 (mmm) cc_final: 0.7848 (mmm) REVERT: I 4019 LEU cc_start: 0.9272 (tp) cc_final: 0.9036 (tp) REVERT: I 4050 GLU cc_start: 0.9215 (tt0) cc_final: 0.8948 (mm-30) REVERT: I 4056 GLU cc_start: 0.9343 (tt0) cc_final: 0.8924 (tp30) REVERT: I 4064 MET cc_start: 0.9013 (mtm) cc_final: 0.8007 (mpp) REVERT: I 4095 LYS cc_start: 0.9427 (ttpt) cc_final: 0.8991 (pptt) REVERT: I 4162 ASN cc_start: 0.9058 (m110) cc_final: 0.8847 (m110) REVERT: I 4184 MET cc_start: 0.8589 (ppp) cc_final: 0.7916 (ppp) REVERT: I 4231 MET cc_start: 0.9350 (mmm) cc_final: 0.8279 (mmm) REVERT: I 4769 MET cc_start: 0.5007 (ppp) cc_final: 0.4393 (tmm) REVERT: I 4952 GLU cc_start: 0.8436 (tm-30) cc_final: 0.7956 (tm-30) REVERT: I 4954 MET cc_start: 0.8600 (tmm) cc_final: 0.8216 (tmm) REVERT: I 4989 MET cc_start: 0.8278 (tmm) cc_final: 0.7586 (tmm) REVERT: E 116 MET cc_start: 0.9162 (mtm) cc_final: 0.8787 (mtt) REVERT: E 196 MET cc_start: 0.8663 (mmp) cc_final: 0.8449 (mmt) REVERT: E 210 GLU cc_start: 0.9242 (tp30) cc_final: 0.8965 (tp30) REVERT: E 291 LEU cc_start: 0.8412 (mm) cc_final: 0.8087 (mt) REVERT: E 667 MET cc_start: 0.7685 (tpt) cc_final: 0.7458 (tpt) REVERT: E 878 ILE cc_start: 0.7833 (pt) cc_final: 0.7458 (pt) REVERT: E 959 TYR cc_start: 0.7313 (m-80) cc_final: 0.6928 (m-80) REVERT: E 1151 CYS cc_start: 0.8255 (m) cc_final: 0.7832 (m) REVERT: E 1579 MET cc_start: 0.8492 (mtm) cc_final: 0.8254 (mtm) REVERT: E 2116 LEU cc_start: 0.9678 (tp) cc_final: 0.9324 (tp) REVERT: E 2120 MET cc_start: 0.9073 (mtp) cc_final: 0.8494 (mtp) REVERT: E 2178 MET cc_start: 0.8705 (ttm) cc_final: 0.8447 (ttp) REVERT: E 2203 MET cc_start: 0.7781 (tmm) cc_final: 0.7350 (tmm) REVERT: E 2209 GLU cc_start: 0.8586 (tp30) cc_final: 0.8318 (tm-30) REVERT: E 2211 MET cc_start: 0.9018 (tmm) cc_final: 0.8776 (tmm) REVERT: E 2337 PHE cc_start: 0.8470 (m-80) cc_final: 0.8086 (m-80) REVERT: E 3673 MET cc_start: 0.8798 (ttp) cc_final: 0.8149 (ptm) REVERT: E 3758 MET cc_start: 0.8931 (tpt) cc_final: 0.8703 (tpp) REVERT: E 3778 MET cc_start: 0.9040 (ppp) cc_final: 0.8631 (ppp) REVERT: E 3875 MET cc_start: 0.8527 (mmm) cc_final: 0.8090 (mmm) REVERT: E 3916 ILE cc_start: 0.9284 (pt) cc_final: 0.8924 (mt) REVERT: E 3996 PHE cc_start: 0.8132 (m-10) cc_final: 0.7519 (m-10) REVERT: E 4019 LEU cc_start: 0.9252 (tp) cc_final: 0.8993 (tp) REVERT: E 4050 GLU cc_start: 0.9247 (tt0) cc_final: 0.8903 (mm-30) REVERT: E 4056 GLU cc_start: 0.9363 (tt0) cc_final: 0.8841 (tp30) REVERT: E 4064 MET cc_start: 0.8879 (mtp) cc_final: 0.8494 (mmm) REVERT: E 4095 LYS cc_start: 0.9466 (ttpt) cc_final: 0.9006 (pptt) REVERT: E 4184 MET cc_start: 0.8657 (ppp) cc_final: 0.8245 (ppp) REVERT: E 4231 MET cc_start: 0.9256 (mmm) cc_final: 0.8157 (mmm) REVERT: E 4684 ASP cc_start: 0.8689 (t0) cc_final: 0.8308 (t0) REVERT: E 4769 MET cc_start: 0.4745 (ppp) cc_final: 0.4075 (tmm) REVERT: E 4823 LEU cc_start: 0.9510 (mt) cc_final: 0.9133 (mt) REVERT: E 4952 GLU cc_start: 0.8364 (tm-30) cc_final: 0.7855 (tm-30) REVERT: E 4954 MET cc_start: 0.8615 (tmm) cc_final: 0.8282 (tmm) REVERT: E 4989 MET cc_start: 0.8075 (tmm) cc_final: 0.7613 (tmm) outliers start: 9 outliers final: 0 residues processed: 1201 average time/residue: 0.9498 time to fit residues: 2040.0643 Evaluate side-chains 907 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 907 time to evaluate : 8.973 ------------------------------------------------------------------------------- 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: 0.9980 chunk 17 optimal weight: 9.9990 chunk 24 optimal weight: 3.9990 chunk 36 optimal weight: 8.9990 chunk 38 optimal weight: 0.8980 chunk 19 optimal weight: 6.9990 chunk 34 optimal weight: 2.9990 chunk 10 optimal weight: 5.9990 chunk 32 optimal weight: 8.9990 chunk 21 optimal weight: 30.0000 chunk 0 optimal weight: 20.0000 overall best weight: 2.9786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1598 GLN B1688 HIS B1693 GLN ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1776 HIS B1972 ASN B2005 GLN ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3946 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4054 ASN B4691 GLN B4803 HIS B4812 HIS ** B4983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 113 HIS ** G 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 520 ASN ** G 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 597 HIS ** G 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1598 GLN G1688 HIS G1693 GLN ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1776 HIS G1972 ASN ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4812 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 113 HIS ** I 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 413 GLN ** I 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 877 ASN ** I 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1688 HIS I1693 GLN ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1776 HIS ** I1972 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I2005 GLN ** I2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I4054 ASN ** I4812 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 113 HIS ** E 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 413 GLN ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1598 GLN E1663 HIS E1688 HIS ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1776 HIS E1972 ASN ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E4054 ASN E4250 GLN E4812 HIS ** E4983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 36 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7975 moved from start: 0.3806 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.055 123720 Z= 0.217 Angle : 0.650 11.011 168736 Z= 0.328 Chirality : 0.039 0.205 19720 Planarity : 0.005 0.077 22200 Dihedral : 6.273 65.990 18292 Min Nonbonded Distance : 2.062 Molprobity Statistics. All-atom Clashscore : 12.53 Ramachandran Plot: Outliers : 0.13 % Allowed : 11.15 % Favored : 88.72 % Rotamer: Outliers : 0.06 % Allowed : 3.01 % Favored : 96.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 1.98 % 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: -2.11 (0.07), residues: 13356 helix: -0.05 (0.07), residues: 5996 sheet: -2.21 (0.14), residues: 1204 loop : -2.66 (0.08), residues: 6156 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP G1143 HIS 0.009 0.001 HIS E2204 PHE 0.032 0.002 PHE B 674 TYR 0.026 0.001 TYR E1711 ARG 0.020 0.001 ARG E1661 *********************** 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 1243 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 1237 time to evaluate : 9.097 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: F 34 LYS cc_start: 0.8298 (mmmt) cc_final: 0.7680 (mppt) REVERT: F 47 LYS cc_start: 0.9453 (mttt) cc_final: 0.9048 (mmtm) REVERT: F 106 LEU cc_start: 0.9135 (mt) cc_final: 0.8869 (pt) REVERT: A 106 LEU cc_start: 0.9069 (mt) cc_final: 0.8831 (pt) REVERT: H 34 LYS cc_start: 0.8432 (mttm) cc_final: 0.8101 (mppt) REVERT: H 44 LYS cc_start: 0.9380 (mmmm) cc_final: 0.8907 (mmtm) REVERT: H 106 LEU cc_start: 0.9039 (mt) cc_final: 0.8810 (pt) REVERT: J 34 LYS cc_start: 0.8351 (mmmt) cc_final: 0.7768 (mppt) REVERT: J 44 LYS cc_start: 0.9365 (mmmm) cc_final: 0.8886 (mmtm) REVERT: J 106 LEU cc_start: 0.9051 (mt) cc_final: 0.8823 (pt) REVERT: B 116 MET cc_start: 0.9077 (mtm) cc_final: 0.8740 (mtt) REVERT: B 151 HIS cc_start: 0.8386 (m-70) cc_final: 0.8164 (m90) REVERT: B 210 GLU cc_start: 0.9396 (tp30) cc_final: 0.8967 (tp30) REVERT: B 291 LEU cc_start: 0.8082 (mt) cc_final: 0.7761 (pt) REVERT: B 757 PHE cc_start: 0.7722 (m-80) cc_final: 0.7493 (m-10) REVERT: B 959 TYR cc_start: 0.6978 (m-80) cc_final: 0.6469 (m-80) REVERT: B 1151 CYS cc_start: 0.8444 (m) cc_final: 0.7978 (m) REVERT: B 1157 GLU cc_start: 0.8895 (mp0) cc_final: 0.8428 (mp0) REVERT: B 1183 GLU cc_start: 0.8738 (pm20) cc_final: 0.8472 (pm20) REVERT: B 1230 MET cc_start: 0.8558 (tpp) cc_final: 0.8261 (mmm) REVERT: B 1733 GLU cc_start: 0.8673 (mm-30) cc_final: 0.8400 (mp0) REVERT: B 2116 LEU cc_start: 0.9629 (tp) cc_final: 0.9406 (tp) REVERT: B 2120 MET cc_start: 0.9054 (ttm) cc_final: 0.8566 (mtp) REVERT: B 2197 LEU cc_start: 0.9545 (tp) cc_final: 0.9319 (tp) REVERT: B 2228 MET cc_start: 0.7875 (tpt) cc_final: 0.7580 (tpt) REVERT: B 2290 LEU cc_start: 0.8925 (tp) cc_final: 0.8428 (tp) REVERT: B 2347 GLU cc_start: 0.8172 (pp20) cc_final: 0.7873 (pm20) REVERT: B 3777 GLU cc_start: 0.8658 (mp0) cc_final: 0.8248 (mp0) REVERT: B 3778 MET cc_start: 0.9150 (ppp) cc_final: 0.8817 (ppp) REVERT: B 3793 MET cc_start: 0.8658 (mmm) cc_final: 0.8318 (mmm) REVERT: B 3875 MET cc_start: 0.8278 (mmm) cc_final: 0.7320 (mmm) REVERT: B 4026 MET cc_start: 0.9020 (tmm) cc_final: 0.8765 (tmm) REVERT: B 4044 MET cc_start: 0.9395 (mmm) cc_final: 0.9164 (mmm) REVERT: B 4056 GLU cc_start: 0.9225 (tt0) cc_final: 0.8749 (tp30) REVERT: B 4057 MET cc_start: 0.9201 (tpp) cc_final: 0.8319 (tpp) REVERT: B 4064 MET cc_start: 0.8860 (mtm) cc_final: 0.7875 (mpp) REVERT: B 4095 LYS cc_start: 0.9364 (ttpt) cc_final: 0.8941 (pptt) REVERT: B 4119 GLU cc_start: 0.8521 (mm-30) cc_final: 0.8026 (mp0) REVERT: B 4162 ASN cc_start: 0.9224 (m110) cc_final: 0.8953 (m110) REVERT: B 4184 MET cc_start: 0.8747 (ppp) cc_final: 0.7962 (ppp) REVERT: B 4207 MET cc_start: 0.8341 (mmp) cc_final: 0.8014 (mmm) REVERT: B 4676 GLU cc_start: 0.8965 (tp30) cc_final: 0.8710 (tp30) REVERT: B 4684 ASP cc_start: 0.8774 (t0) cc_final: 0.8340 (t0) REVERT: B 4769 MET cc_start: 0.4369 (ppp) cc_final: 0.3977 (tmm) REVERT: B 4864 ASN cc_start: 0.8488 (m-40) cc_final: 0.8228 (t0) REVERT: B 4874 MET cc_start: 0.6818 (tmm) cc_final: 0.6400 (tmm) REVERT: B 4877 ASP cc_start: 0.7802 (p0) cc_final: 0.7488 (p0) REVERT: B 4952 GLU cc_start: 0.8486 (tm-30) cc_final: 0.7987 (tm-30) REVERT: B 4989 MET cc_start: 0.8087 (tmm) cc_final: 0.7647 (tmm) REVERT: B 5020 ASP cc_start: 0.8437 (m-30) cc_final: 0.8094 (m-30) REVERT: G 116 MET cc_start: 0.9158 (mtm) cc_final: 0.8817 (mtp) REVERT: G 210 GLU cc_start: 0.9411 (tp30) cc_final: 0.9058 (tp30) REVERT: G 224 HIS cc_start: 0.7311 (t70) cc_final: 0.7095 (t-170) REVERT: G 517 GLU cc_start: 0.9043 (mp0) cc_final: 0.8766 (pm20) REVERT: G 667 MET cc_start: 0.7784 (tpt) cc_final: 0.7428 (tpt) REVERT: G 757 PHE cc_start: 0.7807 (m-10) cc_final: 0.7534 (m-10) REVERT: G 959 TYR cc_start: 0.7245 (m-80) cc_final: 0.6975 (m-80) REVERT: G 978 THR cc_start: 0.0857 (OUTLIER) cc_final: 0.0549 (m) REVERT: G 1089 TYR cc_start: 0.8738 (t80) cc_final: 0.8455 (t80) REVERT: G 1151 CYS cc_start: 0.8480 (m) cc_final: 0.7924 (m) REVERT: G 1157 GLU cc_start: 0.8953 (mp0) cc_final: 0.8459 (mp0) REVERT: G 1183 GLU cc_start: 0.8723 (pm20) cc_final: 0.8438 (pm20) REVERT: G 1608 MET cc_start: 0.8549 (mtp) cc_final: 0.8265 (mtp) REVERT: G 2120 MET cc_start: 0.9129 (ttm) cc_final: 0.8607 (mtp) REVERT: G 2170 MET cc_start: 0.8277 (tpt) cc_final: 0.8028 (tpp) REVERT: G 2203 MET cc_start: 0.8281 (tmm) cc_final: 0.7787 (tmm) REVERT: G 2208 MET cc_start: 0.9142 (ttt) cc_final: 0.8655 (ttp) REVERT: G 2211 MET cc_start: 0.9283 (ttt) cc_final: 0.9065 (tmm) REVERT: G 2228 MET cc_start: 0.8447 (tmm) cc_final: 0.8038 (tmm) REVERT: G 2874 MET cc_start: -0.4197 (ttt) cc_final: -0.4408 (ttt) REVERT: G 3673 MET cc_start: 0.9135 (ttp) cc_final: 0.8635 (ptm) REVERT: G 3717 ASP cc_start: 0.7817 (p0) cc_final: 0.7417 (p0) REVERT: G 3777 GLU cc_start: 0.8641 (mp0) cc_final: 0.8291 (mp0) REVERT: G 3778 MET cc_start: 0.9137 (ppp) cc_final: 0.8752 (ppp) REVERT: G 3803 SER cc_start: 0.9002 (m) cc_final: 0.8799 (t) REVERT: G 3875 MET cc_start: 0.8366 (mmm) cc_final: 0.7727 (mmm) REVERT: G 4026 MET cc_start: 0.9087 (tmm) cc_final: 0.8829 (tmm) REVERT: G 4032 GLU cc_start: 0.7677 (tt0) cc_final: 0.7352 (tm-30) REVERT: G 4056 GLU cc_start: 0.9222 (tt0) cc_final: 0.8695 (tp30) REVERT: G 4057 MET cc_start: 0.9164 (tpp) cc_final: 0.8171 (tpp) REVERT: G 4064 MET cc_start: 0.8890 (mtp) cc_final: 0.8508 (mmm) REVERT: G 4095 LYS cc_start: 0.9472 (ttpt) cc_final: 0.8983 (pptt) REVERT: G 4168 GLU cc_start: 0.8836 (tp30) cc_final: 0.8598 (tp30) REVERT: G 4184 MET cc_start: 0.8704 (ppp) cc_final: 0.7989 (ppp) REVERT: G 4207 MET cc_start: 0.8361 (mmp) cc_final: 0.8011 (mmm) REVERT: G 4684 ASP cc_start: 0.8871 (t0) cc_final: 0.8448 (t0) REVERT: G 4769 MET cc_start: 0.4945 (ppp) cc_final: 0.4416 (ppp) REVERT: G 4796 MET cc_start: 0.8893 (mmm) cc_final: 0.8435 (mmm) REVERT: G 4874 MET cc_start: 0.8790 (mmm) cc_final: 0.8237 (mmm) REVERT: G 4950 VAL cc_start: 0.9432 (m) cc_final: 0.9202 (t) REVERT: G 4952 GLU cc_start: 0.8502 (tm-30) cc_final: 0.8012 (tm-30) REVERT: G 4954 MET cc_start: 0.8654 (tmm) cc_final: 0.8394 (tmm) REVERT: G 4989 MET cc_start: 0.7734 (tmm) cc_final: 0.7315 (tmm) REVERT: G 5016 GLU cc_start: 0.8662 (mt-10) cc_final: 0.8189 (mt-10) REVERT: G 5020 ASP cc_start: 0.8640 (m-30) cc_final: 0.8384 (m-30) REVERT: I 116 MET cc_start: 0.9235 (mtm) cc_final: 0.8761 (mtp) REVERT: I 210 GLU cc_start: 0.9301 (tp30) cc_final: 0.9027 (tp30) REVERT: I 334 MET cc_start: 0.7005 (mmm) cc_final: 0.6690 (mtp) REVERT: I 379 HIS cc_start: 0.7987 (t-90) cc_final: 0.7633 (t-90) REVERT: I 667 MET cc_start: 0.7851 (tpt) cc_final: 0.7571 (tpt) REVERT: I 757 PHE cc_start: 0.7794 (m-10) cc_final: 0.7520 (m-10) REVERT: I 959 TYR cc_start: 0.7456 (m-80) cc_final: 0.7200 (m-80) REVERT: I 960 MET cc_start: 0.9261 (ttm) cc_final: 0.8971 (tpt) REVERT: I 1118 ASP cc_start: 0.8457 (p0) cc_final: 0.8075 (p0) REVERT: I 1151 CYS cc_start: 0.8419 (m) cc_final: 0.7899 (m) REVERT: I 1157 GLU cc_start: 0.9025 (mp0) cc_final: 0.8479 (mp0) REVERT: I 1183 GLU cc_start: 0.8771 (pm20) cc_final: 0.8420 (pm20) REVERT: I 1579 MET cc_start: 0.8628 (mtm) cc_final: 0.8273 (mtm) REVERT: I 1608 MET cc_start: 0.8194 (mtp) cc_final: 0.7814 (mtp) REVERT: I 1657 LEU cc_start: 0.9078 (mp) cc_final: 0.8700 (mp) REVERT: I 1661 ARG cc_start: 0.8732 (ttm110) cc_final: 0.8487 (ttm110) REVERT: I 2120 MET cc_start: 0.9011 (ttm) cc_final: 0.8562 (mtp) REVERT: I 2197 LEU cc_start: 0.9582 (tp) cc_final: 0.9382 (tt) REVERT: I 2203 MET cc_start: 0.8223 (tmm) cc_final: 0.7766 (tmm) REVERT: I 2208 MET cc_start: 0.8950 (ttt) cc_final: 0.8515 (ttp) REVERT: I 2209 GLU cc_start: 0.8413 (tm-30) cc_final: 0.7957 (tm-30) REVERT: I 2211 MET cc_start: 0.9382 (ttt) cc_final: 0.9138 (tmm) REVERT: I 2228 MET cc_start: 0.8180 (tmm) cc_final: 0.7958 (tmm) REVERT: I 2349 ASN cc_start: 0.8126 (m110) cc_final: 0.7789 (t0) REVERT: I 2457 LEU cc_start: 0.9439 (mt) cc_final: 0.9157 (tt) REVERT: I 3673 MET cc_start: 0.9090 (ttp) cc_final: 0.8573 (ptm) REVERT: I 3777 GLU cc_start: 0.8597 (mp0) cc_final: 0.8292 (mp0) REVERT: I 3778 MET cc_start: 0.9095 (ppp) cc_final: 0.8689 (ppp) REVERT: I 3793 MET cc_start: 0.8602 (mmm) cc_final: 0.8211 (mmm) REVERT: I 3843 ASP cc_start: 0.8448 (t0) cc_final: 0.8200 (t0) REVERT: I 3875 MET cc_start: 0.8276 (mmm) cc_final: 0.7685 (mmm) REVERT: I 4001 MET cc_start: 0.9104 (mmt) cc_final: 0.8880 (tpp) REVERT: I 4019 LEU cc_start: 0.9244 (tp) cc_final: 0.9043 (tp) REVERT: I 4050 GLU cc_start: 0.9189 (tt0) cc_final: 0.8928 (mm-30) REVERT: I 4054 ASN cc_start: 0.8991 (m-40) cc_final: 0.8544 (m-40) REVERT: I 4056 GLU cc_start: 0.9244 (tt0) cc_final: 0.9017 (tp30) REVERT: I 4064 MET cc_start: 0.8973 (mtm) cc_final: 0.7814 (mpp) REVERT: I 4095 LYS cc_start: 0.9460 (ttpt) cc_final: 0.9071 (pptt) REVERT: I 4207 MET cc_start: 0.8317 (mmp) cc_final: 0.8011 (mmm) REVERT: I 4769 MET cc_start: 0.5043 (ppp) cc_final: 0.4541 (ppp) REVERT: I 4796 MET cc_start: 0.8841 (mmm) cc_final: 0.8554 (mmm) REVERT: I 4952 GLU cc_start: 0.8320 (tm-30) cc_final: 0.7870 (tm-30) REVERT: I 4954 MET cc_start: 0.8579 (tmm) cc_final: 0.8281 (tmm) REVERT: I 4989 MET cc_start: 0.8262 (tmm) cc_final: 0.7558 (tmm) REVERT: E 116 MET cc_start: 0.9120 (mtm) cc_final: 0.8822 (mtp) REVERT: E 196 MET cc_start: 0.8644 (mmp) cc_final: 0.8405 (mmt) REVERT: E 210 GLU cc_start: 0.9266 (tp30) cc_final: 0.9018 (tp30) REVERT: E 291 LEU cc_start: 0.8379 (mm) cc_final: 0.8048 (mt) REVERT: E 580 GLU cc_start: 0.8515 (tm-30) cc_final: 0.8292 (tp30) REVERT: E 667 MET cc_start: 0.7477 (tpt) cc_final: 0.7189 (tpt) REVERT: E 1089 TYR cc_start: 0.8790 (t80) cc_final: 0.8571 (t80) REVERT: E 1151 CYS cc_start: 0.8194 (m) cc_final: 0.7651 (m) REVERT: E 1157 GLU cc_start: 0.8940 (mp0) cc_final: 0.8399 (mp0) REVERT: E 1608 MET cc_start: 0.8297 (mtp) cc_final: 0.7977 (mtp) REVERT: E 1730 MET cc_start: 0.8248 (mtm) cc_final: 0.7960 (ptt) REVERT: E 2116 LEU cc_start: 0.9681 (tp) cc_final: 0.9410 (tp) REVERT: E 2120 MET cc_start: 0.9013 (mtp) cc_final: 0.8386 (mtp) REVERT: E 2203 MET cc_start: 0.7958 (tmm) cc_final: 0.7328 (tmm) REVERT: E 2209 GLU cc_start: 0.8491 (tp30) cc_final: 0.8222 (tm-30) REVERT: E 2211 MET cc_start: 0.8994 (tmm) cc_final: 0.8666 (tmm) REVERT: E 2334 PHE cc_start: 0.7918 (t80) cc_final: 0.7717 (t80) REVERT: E 2337 PHE cc_start: 0.8328 (m-80) cc_final: 0.7969 (m-80) REVERT: E 2349 ASN cc_start: 0.8266 (t0) cc_final: 0.8048 (t0) REVERT: E 3673 MET cc_start: 0.8816 (ttp) cc_final: 0.8373 (ttp) REVERT: E 3717 ASP cc_start: 0.7699 (p0) cc_final: 0.7455 (p0) REVERT: E 3758 MET cc_start: 0.8926 (tpt) cc_final: 0.8689 (tpp) REVERT: E 3778 MET cc_start: 0.8930 (ppp) cc_final: 0.8566 (ppp) REVERT: E 3843 ASP cc_start: 0.8155 (t0) cc_final: 0.7910 (t0) REVERT: E 3848 GLU cc_start: 0.8930 (mp0) cc_final: 0.8722 (mp0) REVERT: E 3875 MET cc_start: 0.8380 (mmm) cc_final: 0.7900 (mmm) REVERT: E 3916 ILE cc_start: 0.9269 (pt) cc_final: 0.8841 (mt) REVERT: E 4019 LEU cc_start: 0.9185 (tp) cc_final: 0.8985 (tp) REVERT: E 4050 GLU cc_start: 0.9193 (tt0) cc_final: 0.8850 (mm-30) REVERT: E 4054 ASN cc_start: 0.9105 (m-40) cc_final: 0.8487 (m-40) REVERT: E 4056 GLU cc_start: 0.9184 (tt0) cc_final: 0.8675 (tp30) REVERT: E 4064 MET cc_start: 0.8792 (mtp) cc_final: 0.8283 (mpp) REVERT: E 4095 LYS cc_start: 0.9463 (ttpt) cc_final: 0.9000 (pptt) REVERT: E 4184 MET cc_start: 0.8641 (ppp) cc_final: 0.8370 (ppp) REVERT: E 4231 MET cc_start: 0.9226 (mmm) cc_final: 0.8130 (mmm) REVERT: E 4684 ASP cc_start: 0.8653 (t0) cc_final: 0.8267 (t0) REVERT: E 4769 MET cc_start: 0.4721 (ppp) cc_final: 0.4024 (tmm) REVERT: E 4796 MET cc_start: 0.8844 (mmm) cc_final: 0.8540 (mmm) REVERT: E 4823 LEU cc_start: 0.9512 (mt) cc_final: 0.9288 (mt) REVERT: E 4950 VAL cc_start: 0.9436 (m) cc_final: 0.9216 (t) REVERT: E 4952 GLU cc_start: 0.8321 (tm-30) cc_final: 0.7800 (tm-30) REVERT: E 4954 MET cc_start: 0.8504 (tmm) cc_final: 0.8101 (tmm) REVERT: E 5016 GLU cc_start: 0.8395 (mt-10) cc_final: 0.8078 (mt-10) REVERT: E 5020 ASP cc_start: 0.8411 (m-30) cc_final: 0.8200 (m-30) outliers start: 6 outliers final: 0 residues processed: 1243 average time/residue: 0.9430 time to fit residues: 2115.9949 Evaluate side-chains 936 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 935 time to evaluate : 8.918 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 28 optimal weight: 9.9990 chunk 15 optimal weight: 8.9990 chunk 32 optimal weight: 10.0000 chunk 26 optimal weight: 10.0000 chunk 0 optimal weight: 20.0000 chunk 19 optimal weight: 0.9990 chunk 34 optimal weight: 2.9990 chunk 9 optimal weight: 2.9990 chunk 13 optimal weight: 3.9990 chunk 7 optimal weight: 5.9990 chunk 22 optimal weight: 8.9990 overall best weight: 3.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1688 HIS B1693 GLN ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1776 HIS B1972 ASN ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3946 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4054 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4250 GLN ** B4983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 413 GLN G 465 GLN ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1688 HIS ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1776 HIS G1972 ASN G2035 HIS ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3914 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4803 HIS ** G4812 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 399 GLN ** I 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 877 ASN ** I 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1688 HIS I1693 GLN ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1776 HIS I1972 ASN I2035 HIS ** I2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4250 GLN I4803 HIS ** I4812 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 597 HIS ** E 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1203 ASN ** E1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1688 HIS ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1776 HIS E1972 ASN E2035 HIS ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E4803 HIS ** E4983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7992 moved from start: 0.4100 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 123720 Z= 0.236 Angle : 0.659 11.882 168736 Z= 0.331 Chirality : 0.040 0.305 19720 Planarity : 0.005 0.078 22200 Dihedral : 6.138 61.163 18292 Min Nonbonded Distance : 1.998 Molprobity Statistics. All-atom Clashscore : 13.14 Ramachandran Plot: Outliers : 0.13 % Allowed : 11.78 % Favored : 88.09 % Rotamer: Outliers : 0.01 % Allowed : 2.62 % Favored : 97.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 1.83 % Twisted General : 0.13 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.89 (0.07), residues: 13356 helix: 0.19 (0.07), residues: 6012 sheet: -2.14 (0.15), residues: 1188 loop : -2.61 (0.08), residues: 6156 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP I1143 HIS 0.007 0.001 HIS I 597 PHE 0.024 0.002 PHE E3962 TYR 0.022 0.001 TYR I1712 ARG 0.009 0.000 ARG E4180 *********************** 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 1174 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1173 time to evaluate : 9.399 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: F 106 LEU cc_start: 0.9139 (mt) cc_final: 0.8887 (pt) REVERT: A 73 LYS cc_start: 0.9321 (tttm) cc_final: 0.8787 (mtmm) REVERT: A 106 LEU cc_start: 0.9167 (mt) cc_final: 0.8863 (pt) REVERT: H 34 LYS cc_start: 0.8537 (mttm) cc_final: 0.8037 (mppt) REVERT: H 44 LYS cc_start: 0.9371 (mmmm) cc_final: 0.8901 (mmtm) REVERT: H 106 LEU cc_start: 0.9046 (mt) cc_final: 0.8828 (pt) REVERT: J 35 LYS cc_start: 0.9405 (ttpt) cc_final: 0.9129 (ptmm) REVERT: J 44 LYS cc_start: 0.9352 (mmmm) cc_final: 0.8886 (mmtm) REVERT: J 106 LEU cc_start: 0.9139 (mt) cc_final: 0.8848 (pt) REVERT: B 116 MET cc_start: 0.9160 (mtm) cc_final: 0.8792 (mtt) REVERT: B 151 HIS cc_start: 0.8312 (m-70) cc_final: 0.7980 (m90) REVERT: B 291 LEU cc_start: 0.8091 (mt) cc_final: 0.7776 (pt) REVERT: B 757 PHE cc_start: 0.7675 (m-80) cc_final: 0.7460 (m-10) REVERT: B 1151 CYS cc_start: 0.8443 (m) cc_final: 0.7977 (m) REVERT: B 1157 GLU cc_start: 0.8959 (mp0) cc_final: 0.8451 (mp0) REVERT: B 1183 GLU cc_start: 0.8758 (pm20) cc_final: 0.8497 (pm20) REVERT: B 1230 MET cc_start: 0.8524 (tpp) cc_final: 0.8291 (mmm) REVERT: B 1608 MET cc_start: 0.8495 (mtp) cc_final: 0.8094 (mtp) REVERT: B 1733 GLU cc_start: 0.8749 (mm-30) cc_final: 0.8394 (mp0) REVERT: B 1944 GLU cc_start: 0.8923 (pp20) cc_final: 0.8659 (tm-30) REVERT: B 2120 MET cc_start: 0.9050 (ttm) cc_final: 0.8495 (mtp) REVERT: B 2197 LEU cc_start: 0.9582 (tp) cc_final: 0.9262 (tp) REVERT: B 2228 MET cc_start: 0.8196 (tpt) cc_final: 0.7853 (tpt) REVERT: B 2290 LEU cc_start: 0.8782 (tp) cc_final: 0.8570 (tp) REVERT: B 2347 GLU cc_start: 0.8100 (pp20) cc_final: 0.7899 (pm20) REVERT: B 3673 MET cc_start: 0.8923 (ttp) cc_final: 0.8214 (ptp) REVERT: B 3777 GLU cc_start: 0.8773 (mp0) cc_final: 0.8450 (mp0) REVERT: B 3778 MET cc_start: 0.9297 (ppp) cc_final: 0.8938 (ppp) REVERT: B 3875 MET cc_start: 0.8350 (mmm) cc_final: 0.7349 (mmm) REVERT: B 4023 MET cc_start: 0.9250 (tmm) cc_final: 0.8952 (tmm) REVERT: B 4056 GLU cc_start: 0.9287 (tt0) cc_final: 0.8901 (tp30) REVERT: B 4057 MET cc_start: 0.9127 (tpp) cc_final: 0.8434 (tpp) REVERT: B 4064 MET cc_start: 0.8893 (mtm) cc_final: 0.7995 (mpp) REVERT: B 4095 LYS cc_start: 0.9366 (ttpt) cc_final: 0.8954 (pptt) REVERT: B 4119 GLU cc_start: 0.8504 (mm-30) cc_final: 0.7987 (mp0) REVERT: B 4162 ASN cc_start: 0.9245 (m110) cc_final: 0.8948 (m110) REVERT: B 4184 MET cc_start: 0.8692 (ppp) cc_final: 0.7940 (ppp) REVERT: B 4207 MET cc_start: 0.8413 (mmp) cc_final: 0.7954 (mmm) REVERT: B 4676 GLU cc_start: 0.8995 (tp30) cc_final: 0.8789 (tp30) REVERT: B 4684 ASP cc_start: 0.8834 (t0) cc_final: 0.8449 (t0) REVERT: B 4702 ASP cc_start: 0.8959 (m-30) cc_final: 0.8753 (m-30) REVERT: B 4769 MET cc_start: 0.4379 (ppp) cc_final: 0.3983 (tmm) REVERT: B 4813 LEU cc_start: 0.9468 (tp) cc_final: 0.9260 (tp) REVERT: B 4864 ASN cc_start: 0.8524 (m-40) cc_final: 0.8241 (t0) REVERT: B 4874 MET cc_start: 0.6968 (tmm) cc_final: 0.6406 (tmm) REVERT: B 4877 ASP cc_start: 0.7910 (p0) cc_final: 0.7580 (p0) REVERT: B 4952 GLU cc_start: 0.8511 (tm-30) cc_final: 0.8012 (tm-30) REVERT: B 4989 MET cc_start: 0.8178 (tmm) cc_final: 0.7532 (tmm) REVERT: B 5020 ASP cc_start: 0.8450 (m-30) cc_final: 0.8105 (m-30) REVERT: G 116 MET cc_start: 0.9207 (mtm) cc_final: 0.8702 (mtp) REVERT: G 210 GLU cc_start: 0.9413 (tp30) cc_final: 0.9056 (tp30) REVERT: G 224 HIS cc_start: 0.7176 (t70) cc_final: 0.6949 (t-170) REVERT: G 517 GLU cc_start: 0.9029 (mp0) cc_final: 0.8723 (pm20) REVERT: G 667 MET cc_start: 0.7788 (tpt) cc_final: 0.7434 (tpt) REVERT: G 757 PHE cc_start: 0.7734 (m-10) cc_final: 0.7504 (m-10) REVERT: G 960 MET cc_start: 0.8573 (mmp) cc_final: 0.8226 (mmm) REVERT: G 1118 ASP cc_start: 0.8460 (p0) cc_final: 0.8065 (p0) REVERT: G 1151 CYS cc_start: 0.8311 (m) cc_final: 0.7588 (m) REVERT: G 1152 MET cc_start: 0.7133 (mmt) cc_final: 0.6815 (mmt) REVERT: G 1157 GLU cc_start: 0.8970 (mp0) cc_final: 0.8482 (mp0) REVERT: G 1183 GLU cc_start: 0.8758 (pm20) cc_final: 0.8376 (pm20) REVERT: G 1608 MET cc_start: 0.8384 (mtp) cc_final: 0.7945 (mtp) REVERT: G 2120 MET cc_start: 0.9075 (ttm) cc_final: 0.8484 (mtp) REVERT: G 2170 MET cc_start: 0.8243 (tpt) cc_final: 0.7893 (tpp) REVERT: G 2211 MET cc_start: 0.9279 (ttt) cc_final: 0.8874 (tmm) REVERT: G 2228 MET cc_start: 0.8451 (tmm) cc_final: 0.8110 (tmm) REVERT: G 3673 MET cc_start: 0.9174 (ttp) cc_final: 0.8835 (ttp) REVERT: G 3777 GLU cc_start: 0.8802 (mp0) cc_final: 0.8390 (mp0) REVERT: G 3778 MET cc_start: 0.9228 (ppp) cc_final: 0.8843 (ppp) REVERT: G 3843 ASP cc_start: 0.8618 (t0) cc_final: 0.8397 (t0) REVERT: G 3875 MET cc_start: 0.8331 (mmm) cc_final: 0.7659 (mmm) REVERT: G 3968 TYR cc_start: 0.9062 (m-80) cc_final: 0.8862 (m-80) REVERT: G 4000 MET cc_start: 0.8445 (ttt) cc_final: 0.7725 (tmm) REVERT: G 4026 MET cc_start: 0.9087 (tmm) cc_final: 0.8755 (tmm) REVERT: G 4032 GLU cc_start: 0.7507 (tt0) cc_final: 0.7126 (tm-30) REVERT: G 4056 GLU cc_start: 0.9277 (tt0) cc_final: 0.8755 (tp30) REVERT: G 4057 MET cc_start: 0.9171 (tpp) cc_final: 0.8414 (tpp) REVERT: G 4064 MET cc_start: 0.8901 (mtp) cc_final: 0.8275 (mpp) REVERT: G 4095 LYS cc_start: 0.9504 (ttpt) cc_final: 0.9050 (pptt) REVERT: G 4162 ASN cc_start: 0.9078 (m110) cc_final: 0.8868 (m110) REVERT: G 4168 GLU cc_start: 0.8823 (tp30) cc_final: 0.8593 (tp30) REVERT: G 4184 MET cc_start: 0.8730 (ppp) cc_final: 0.8016 (ppp) REVERT: G 4207 MET cc_start: 0.8368 (mmp) cc_final: 0.8110 (mmm) REVERT: G 4769 MET cc_start: 0.4902 (ppp) cc_final: 0.4487 (ppp) REVERT: G 4796 MET cc_start: 0.8973 (mmm) cc_final: 0.8675 (mmm) REVERT: G 4874 MET cc_start: 0.8688 (mmm) cc_final: 0.8397 (mmm) REVERT: G 4877 ASP cc_start: 0.8207 (p0) cc_final: 0.8007 (p0) REVERT: G 4952 GLU cc_start: 0.8408 (tm-30) cc_final: 0.7873 (tm-30) REVERT: G 4954 MET cc_start: 0.8637 (tmm) cc_final: 0.8406 (tmm) REVERT: G 4989 MET cc_start: 0.8016 (tmm) cc_final: 0.7553 (tmm) REVERT: G 5016 GLU cc_start: 0.8640 (mt-10) cc_final: 0.8224 (mt-10) REVERT: G 5020 ASP cc_start: 0.8606 (m-30) cc_final: 0.8368 (m-30) REVERT: I 116 MET cc_start: 0.9269 (mtm) cc_final: 0.8664 (mpp) REVERT: I 210 GLU cc_start: 0.9294 (tp30) cc_final: 0.9037 (tp30) REVERT: I 379 HIS cc_start: 0.8026 (t-90) cc_final: 0.7681 (t-90) REVERT: I 667 MET cc_start: 0.7859 (tpt) cc_final: 0.7580 (tpt) REVERT: I 757 PHE cc_start: 0.7717 (m-10) cc_final: 0.7470 (m-10) REVERT: I 959 TYR cc_start: 0.7345 (m-80) cc_final: 0.7031 (m-80) REVERT: I 960 MET cc_start: 0.9292 (ttm) cc_final: 0.9005 (tpt) REVERT: I 1118 ASP cc_start: 0.8502 (p0) cc_final: 0.8085 (p0) REVERT: I 1151 CYS cc_start: 0.8470 (m) cc_final: 0.7794 (m) REVERT: I 1157 GLU cc_start: 0.9069 (mp0) cc_final: 0.8582 (mp0) REVERT: I 1183 GLU cc_start: 0.8803 (pm20) cc_final: 0.8436 (pm20) REVERT: I 1579 MET cc_start: 0.8667 (mtm) cc_final: 0.8378 (mtm) REVERT: I 1608 MET cc_start: 0.8398 (mtp) cc_final: 0.7940 (mtp) REVERT: I 1657 LEU cc_start: 0.9097 (mp) cc_final: 0.8698 (mp) REVERT: I 1661 ARG cc_start: 0.8808 (ttm110) cc_final: 0.8506 (ttm110) REVERT: I 2120 MET cc_start: 0.9035 (ttm) cc_final: 0.8486 (mtp) REVERT: I 2203 MET cc_start: 0.8226 (tmm) cc_final: 0.7657 (tmm) REVERT: I 2208 MET cc_start: 0.9014 (ttt) cc_final: 0.8612 (ttp) REVERT: I 2209 GLU cc_start: 0.8459 (tm-30) cc_final: 0.8005 (tm-30) REVERT: I 2211 MET cc_start: 0.9373 (ttt) cc_final: 0.9141 (tmm) REVERT: I 2349 ASN cc_start: 0.8107 (m110) cc_final: 0.7788 (t0) REVERT: I 2457 LEU cc_start: 0.9472 (mt) cc_final: 0.9149 (tt) REVERT: I 2874 MET cc_start: -0.4360 (mmt) cc_final: -0.4643 (mmt) REVERT: I 2932 MET cc_start: 0.1725 (ptt) cc_final: 0.0422 (mtt) REVERT: I 3673 MET cc_start: 0.9133 (ttp) cc_final: 0.8814 (ttp) REVERT: I 3777 GLU cc_start: 0.8790 (mp0) cc_final: 0.8317 (mp0) REVERT: I 3778 MET cc_start: 0.9123 (ppp) cc_final: 0.8759 (ppp) REVERT: I 3875 MET cc_start: 0.8263 (mmm) cc_final: 0.7674 (mmm) REVERT: I 3968 TYR cc_start: 0.8921 (m-80) cc_final: 0.8707 (m-80) REVERT: I 4000 MET cc_start: 0.8371 (ttp) cc_final: 0.8164 (ttt) REVERT: I 4001 MET cc_start: 0.9183 (mmt) cc_final: 0.8752 (tpp) REVERT: I 4047 MET cc_start: 0.9054 (ppp) cc_final: 0.8699 (ppp) REVERT: I 4050 GLU cc_start: 0.9182 (tt0) cc_final: 0.8919 (mm-30) REVERT: I 4056 GLU cc_start: 0.9245 (tt0) cc_final: 0.9001 (tp30) REVERT: I 4057 MET cc_start: 0.9459 (mtm) cc_final: 0.8544 (mtp) REVERT: I 4064 MET cc_start: 0.8941 (mtm) cc_final: 0.7969 (mpp) REVERT: I 4095 LYS cc_start: 0.9463 (ttpt) cc_final: 0.9074 (pptt) REVERT: I 4160 LEU cc_start: 0.9603 (tp) cc_final: 0.9370 (tp) REVERT: I 4162 ASN cc_start: 0.8990 (m110) cc_final: 0.8746 (m110) REVERT: I 4207 MET cc_start: 0.8184 (mmp) cc_final: 0.7972 (mmm) REVERT: I 4769 MET cc_start: 0.5001 (ppp) cc_final: 0.4491 (ppp) REVERT: I 4796 MET cc_start: 0.9022 (mmm) cc_final: 0.8722 (mmm) REVERT: I 4876 CYS cc_start: 0.8529 (m) cc_final: 0.7867 (t) REVERT: I 4922 PHE cc_start: 0.8981 (t80) cc_final: 0.8760 (t80) REVERT: I 4952 GLU cc_start: 0.8329 (tm-30) cc_final: 0.7849 (tm-30) REVERT: I 4954 MET cc_start: 0.8574 (tmm) cc_final: 0.8296 (tmm) REVERT: I 4989 MET cc_start: 0.8174 (tmm) cc_final: 0.7498 (tmm) REVERT: E 116 MET cc_start: 0.9139 (mtm) cc_final: 0.8717 (mtt) REVERT: E 210 GLU cc_start: 0.9270 (tp30) cc_final: 0.9003 (tp30) REVERT: E 291 LEU cc_start: 0.8358 (mm) cc_final: 0.8039 (mt) REVERT: E 667 MET cc_start: 0.7500 (tpt) cc_final: 0.7215 (tpt) REVERT: E 961 MET cc_start: 0.1630 (tpt) cc_final: 0.0380 (tpt) REVERT: E 1151 CYS cc_start: 0.8047 (m) cc_final: 0.7568 (m) REVERT: E 1152 MET cc_start: 0.7034 (mmt) cc_final: 0.6797 (mmt) REVERT: E 1157 GLU cc_start: 0.8970 (mp0) cc_final: 0.8449 (mp0) REVERT: E 1608 MET cc_start: 0.8296 (mtp) cc_final: 0.7965 (mtp) REVERT: E 1730 MET cc_start: 0.8226 (mtm) cc_final: 0.7955 (ptt) REVERT: E 2116 LEU cc_start: 0.9674 (tp) cc_final: 0.9390 (tp) REVERT: E 2120 MET cc_start: 0.9036 (mtp) cc_final: 0.8438 (mtp) REVERT: E 2203 MET cc_start: 0.8120 (tmm) cc_final: 0.7436 (tmm) REVERT: E 2211 MET cc_start: 0.9046 (tmm) cc_final: 0.8699 (tmm) REVERT: E 2467 VAL cc_start: 0.9274 (t) cc_final: 0.9024 (p) REVERT: E 3673 MET cc_start: 0.8841 (ttp) cc_final: 0.8380 (ttp) REVERT: E 3758 MET cc_start: 0.8874 (tpt) cc_final: 0.8661 (tpp) REVERT: E 3778 MET cc_start: 0.9023 (ppp) cc_final: 0.8628 (ppp) REVERT: E 3875 MET cc_start: 0.8344 (mmm) cc_final: 0.7780 (mmm) REVERT: E 3916 ILE cc_start: 0.9221 (pt) cc_final: 0.8859 (mt) REVERT: E 4001 MET cc_start: 0.8686 (mtt) cc_final: 0.8474 (tpp) REVERT: E 4050 GLU cc_start: 0.9203 (tt0) cc_final: 0.8867 (mm-30) REVERT: E 4056 GLU cc_start: 0.9157 (tt0) cc_final: 0.8694 (tp30) REVERT: E 4057 MET cc_start: 0.9221 (mtm) cc_final: 0.8318 (mtp) REVERT: E 4064 MET cc_start: 0.8831 (mtp) cc_final: 0.8397 (mmm) REVERT: E 4095 LYS cc_start: 0.9466 (ttpt) cc_final: 0.9018 (pptt) REVERT: E 4162 ASN cc_start: 0.8873 (m110) cc_final: 0.8664 (m110) REVERT: E 4184 MET cc_start: 0.8715 (ppp) cc_final: 0.8140 (ppp) REVERT: E 4207 MET cc_start: 0.8121 (mmp) cc_final: 0.7780 (mmm) REVERT: E 4684 ASP cc_start: 0.8735 (t0) cc_final: 0.8385 (t0) REVERT: E 4769 MET cc_start: 0.4698 (ppp) cc_final: 0.3971 (tmm) REVERT: E 4796 MET cc_start: 0.8973 (mmm) cc_final: 0.8622 (mmm) REVERT: E 4823 LEU cc_start: 0.9458 (mt) cc_final: 0.9247 (mt) REVERT: E 4874 MET cc_start: 0.8189 (mmm) cc_final: 0.7713 (mmm) REVERT: E 4952 GLU cc_start: 0.8485 (tm-30) cc_final: 0.7947 (tm-30) REVERT: E 4954 MET cc_start: 0.8527 (tmm) cc_final: 0.8140 (tmm) REVERT: E 5016 GLU cc_start: 0.8373 (mt-10) cc_final: 0.8050 (mt-10) REVERT: E 5020 ASP cc_start: 0.8479 (m-30) cc_final: 0.8191 (m-30) outliers start: 1 outliers final: 0 residues processed: 1174 average time/residue: 0.9419 time to fit residues: 2007.3775 Evaluate side-chains 922 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 922 time to evaluate : 8.923 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 9 optimal weight: 9.9990 chunk 38 optimal weight: 7.9990 chunk 32 optimal weight: 8.9990 chunk 17 optimal weight: 9.9990 chunk 3 optimal weight: 3.9990 chunk 12 optimal weight: 10.0000 chunk 20 optimal weight: 20.0000 chunk 37 optimal weight: 9.9990 chunk 4 optimal weight: 2.9990 chunk 22 optimal weight: 7.9990 chunk 28 optimal weight: 9.9990 overall best weight: 6.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 54 ASN B 57 ASN ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 412 ASN ** B 460 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 465 GLN ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1598 GLN B1688 HIS ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1776 HIS B1972 ASN B2035 HIS ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3766 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3946 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4054 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4803 HIS ** B4983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 98 HIS ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1598 GLN G1688 HIS ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1776 HIS G1972 ASN ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4803 HIS ** G4812 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 399 GLN ** I 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 877 ASN ** I 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1598 GLN I1663 HIS I1688 HIS ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1776 HIS I1972 ASN ** I2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4054 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4803 HIS ** I4812 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 465 GLN ** E 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1598 GLN E1688 HIS ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1776 HIS E1972 ASN ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E4803 HIS ** E4983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 30 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8069 moved from start: 0.4662 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.072 123720 Z= 0.399 Angle : 0.794 11.762 168736 Z= 0.401 Chirality : 0.043 0.260 19720 Planarity : 0.005 0.079 22200 Dihedral : 6.547 62.287 18292 Min Nonbonded Distance : 1.954 Molprobity Statistics. All-atom Clashscore : 18.13 Ramachandran Plot: Outliers : 0.13 % Allowed : 13.88 % Favored : 85.98 % Rotamer: Outliers : 0.00 % Allowed : 2.99 % Favored : 97.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 1.83 % Twisted General : 0.20 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.15 (0.07), residues: 13356 helix: -0.05 (0.07), residues: 6056 sheet: -2.34 (0.14), residues: 1280 loop : -2.71 (0.08), residues: 6020 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.039 0.002 TRP E3661 HIS 0.012 0.002 HIS E1683 PHE 0.025 0.002 PHE B2012 TYR 0.026 0.002 TYR B1711 ARG 0.010 0.001 ARG E1661 *********************** 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 1065 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1065 time to evaluate : 9.020 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: F 34 LYS cc_start: 0.8245 (mmtp) cc_final: 0.8013 (mptt) REVERT: F 44 LYS cc_start: 0.9371 (mmmm) cc_final: 0.8945 (mmtm) REVERT: F 66 MET cc_start: 0.7909 (tpt) cc_final: 0.7696 (tmm) REVERT: F 106 LEU cc_start: 0.9134 (mt) cc_final: 0.8930 (pt) REVERT: A 73 LYS cc_start: 0.9382 (tttm) cc_final: 0.9082 (ttpp) REVERT: A 106 LEU cc_start: 0.9078 (mt) cc_final: 0.8825 (pt) REVERT: H 44 LYS cc_start: 0.9366 (mmmm) cc_final: 0.8909 (mmtm) REVERT: H 106 LEU cc_start: 0.9059 (mt) cc_final: 0.8787 (pt) REVERT: J 44 LYS cc_start: 0.9353 (mmmm) cc_final: 0.8896 (mmtm) REVERT: J 73 LYS cc_start: 0.9387 (tttm) cc_final: 0.9077 (ttpp) REVERT: J 106 LEU cc_start: 0.9029 (mt) cc_final: 0.8766 (pt) REVERT: B 116 MET cc_start: 0.9225 (mtm) cc_final: 0.8730 (mtt) REVERT: B 224 HIS cc_start: 0.6970 (t70) cc_final: 0.6675 (t-170) REVERT: B 334 MET cc_start: 0.7625 (mmm) cc_final: 0.7298 (mtt) REVERT: B 471 LEU cc_start: 0.9479 (tp) cc_final: 0.9161 (tt) REVERT: B 688 LEU cc_start: 0.7499 (pt) cc_final: 0.7257 (pp) REVERT: B 757 PHE cc_start: 0.7706 (m-80) cc_final: 0.7505 (m-10) REVERT: B 959 TYR cc_start: 0.7262 (m-80) cc_final: 0.6658 (m-80) REVERT: B 1151 CYS cc_start: 0.8492 (m) cc_final: 0.8006 (m) REVERT: B 1157 GLU cc_start: 0.9030 (mp0) cc_final: 0.8679 (mp0) REVERT: B 1181 GLU cc_start: 0.7996 (pm20) cc_final: 0.7779 (pm20) REVERT: B 1608 MET cc_start: 0.8403 (mtp) cc_final: 0.8127 (mtp) REVERT: B 1733 GLU cc_start: 0.8833 (mm-30) cc_final: 0.8450 (mp0) REVERT: B 2116 LEU cc_start: 0.9572 (tp) cc_final: 0.9353 (tp) REVERT: B 2120 MET cc_start: 0.9137 (ttm) cc_final: 0.8731 (mtp) REVERT: B 2211 MET cc_start: 0.9516 (ttm) cc_final: 0.8938 (tmm) REVERT: B 2228 MET cc_start: 0.8181 (tpt) cc_final: 0.7830 (tpt) REVERT: B 2347 GLU cc_start: 0.8255 (pp20) cc_final: 0.8032 (pm20) REVERT: B 3777 GLU cc_start: 0.9165 (mp0) cc_final: 0.8939 (mp0) REVERT: B 3875 MET cc_start: 0.8530 (mmm) cc_final: 0.7488 (mmm) REVERT: B 4000 MET cc_start: 0.8807 (ttp) cc_final: 0.8583 (ttt) REVERT: B 4044 MET cc_start: 0.9164 (mmm) cc_final: 0.8741 (mmm) REVERT: B 4056 GLU cc_start: 0.9273 (tt0) cc_final: 0.8880 (tp30) REVERT: B 4057 MET cc_start: 0.9166 (tpp) cc_final: 0.8499 (tpp) REVERT: B 4064 MET cc_start: 0.8900 (mtm) cc_final: 0.8011 (mpp) REVERT: B 4095 LYS cc_start: 0.9360 (ttpt) cc_final: 0.9003 (pptt) REVERT: B 4119 GLU cc_start: 0.8635 (mm-30) cc_final: 0.8145 (mp0) REVERT: B 4161 ARG cc_start: 0.9233 (mmt180) cc_final: 0.8883 (mpt180) REVERT: B 4162 ASN cc_start: 0.9277 (m110) cc_final: 0.8878 (m110) REVERT: B 4163 PHE cc_start: 0.9252 (m-80) cc_final: 0.9046 (m-80) REVERT: B 4184 MET cc_start: 0.8741 (ppp) cc_final: 0.8090 (ppp) REVERT: B 4207 MET cc_start: 0.8514 (mmp) cc_final: 0.8256 (mmm) REVERT: B 4676 GLU cc_start: 0.9085 (tp30) cc_final: 0.8558 (tm-30) REVERT: B 4702 ASP cc_start: 0.8957 (m-30) cc_final: 0.8741 (m-30) REVERT: B 4769 MET cc_start: 0.4413 (ppp) cc_final: 0.4024 (tmm) REVERT: B 4867 GLU cc_start: 0.7289 (tm-30) cc_final: 0.7034 (mp0) REVERT: B 4874 MET cc_start: 0.7180 (tmm) cc_final: 0.6656 (tmm) REVERT: B 4877 ASP cc_start: 0.8465 (p0) cc_final: 0.7597 (p0) REVERT: B 4952 GLU cc_start: 0.8573 (tm-30) cc_final: 0.8205 (tm-30) REVERT: B 4989 MET cc_start: 0.8269 (tmm) cc_final: 0.7759 (tmm) REVERT: B 5016 GLU cc_start: 0.8767 (mt-10) cc_final: 0.8298 (mt-10) REVERT: B 5020 ASP cc_start: 0.8449 (m-30) cc_final: 0.8161 (m-30) REVERT: G 116 MET cc_start: 0.9272 (mtm) cc_final: 0.8714 (mtt) REVERT: G 224 HIS cc_start: 0.7181 (t70) cc_final: 0.6894 (t-170) REVERT: G 471 LEU cc_start: 0.9544 (tp) cc_final: 0.9243 (tt) REVERT: G 517 GLU cc_start: 0.9030 (mp0) cc_final: 0.8688 (pm20) REVERT: G 1151 CYS cc_start: 0.8518 (m) cc_final: 0.7963 (m) REVERT: G 1152 MET cc_start: 0.6915 (mmt) cc_final: 0.6690 (mmt) REVERT: G 1157 GLU cc_start: 0.9068 (mp0) cc_final: 0.8754 (mp0) REVERT: G 1183 GLU cc_start: 0.8855 (pm20) cc_final: 0.8540 (pm20) REVERT: G 1608 MET cc_start: 0.8344 (mtp) cc_final: 0.7965 (mtp) REVERT: G 2120 MET cc_start: 0.9149 (ttm) cc_final: 0.8760 (mtp) REVERT: G 2170 MET cc_start: 0.8186 (tpt) cc_final: 0.7920 (tpp) REVERT: G 2208 MET cc_start: 0.8891 (ttp) cc_final: 0.8179 (ttp) REVERT: G 2209 GLU cc_start: 0.8629 (tm-30) cc_final: 0.8299 (tm-30) REVERT: G 2211 MET cc_start: 0.9447 (ttt) cc_final: 0.9055 (tmm) REVERT: G 2228 MET cc_start: 0.8492 (tmm) cc_final: 0.8112 (tmm) REVERT: G 3673 MET cc_start: 0.9206 (ttp) cc_final: 0.8714 (ttp) REVERT: G 3778 MET cc_start: 0.9214 (ppp) cc_final: 0.8811 (ppp) REVERT: G 3875 MET cc_start: 0.8381 (mmm) cc_final: 0.7673 (mmm) REVERT: G 3950 ASN cc_start: 0.9212 (t0) cc_final: 0.9001 (t0) REVERT: G 4019 LEU cc_start: 0.9526 (tp) cc_final: 0.9316 (tp) REVERT: G 4026 MET cc_start: 0.9064 (tmm) cc_final: 0.8839 (tmm) REVERT: G 4056 GLU cc_start: 0.9229 (tt0) cc_final: 0.8898 (tp30) REVERT: G 4057 MET cc_start: 0.9136 (tpp) cc_final: 0.8346 (tpp) REVERT: G 4064 MET cc_start: 0.8899 (mtp) cc_final: 0.8556 (mmm) REVERT: G 4095 LYS cc_start: 0.9507 (ttpt) cc_final: 0.9093 (pptt) REVERT: G 4184 MET cc_start: 0.8700 (ppp) cc_final: 0.8097 (ppp) REVERT: G 4207 MET cc_start: 0.8498 (mmp) cc_final: 0.8255 (mmm) REVERT: G 4769 MET cc_start: 0.4836 (ppp) cc_final: 0.4463 (tmm) REVERT: G 4796 MET cc_start: 0.9003 (mmm) cc_final: 0.8540 (tpt) REVERT: G 4942 GLU cc_start: 0.8471 (tm-30) cc_final: 0.8242 (tm-30) REVERT: G 4952 GLU cc_start: 0.8532 (tm-30) cc_final: 0.8165 (tm-30) REVERT: G 4954 MET cc_start: 0.8660 (tmm) cc_final: 0.8320 (tmm) REVERT: G 4989 MET cc_start: 0.7906 (tmm) cc_final: 0.7308 (tmm) REVERT: G 5020 ASP cc_start: 0.8542 (m-30) cc_final: 0.8242 (m-30) REVERT: I 116 MET cc_start: 0.9291 (mtm) cc_final: 0.8771 (mtt) REVERT: I 210 GLU cc_start: 0.9384 (tp30) cc_final: 0.9113 (tp30) REVERT: I 471 LEU cc_start: 0.9539 (tp) cc_final: 0.9260 (tt) REVERT: I 688 LEU cc_start: 0.7615 (pt) cc_final: 0.7382 (pp) REVERT: I 757 PHE cc_start: 0.7759 (m-80) cc_final: 0.7517 (m-10) REVERT: I 960 MET cc_start: 0.9171 (ttm) cc_final: 0.8960 (tpt) REVERT: I 1118 ASP cc_start: 0.8269 (p0) cc_final: 0.7608 (p0) REVERT: I 1157 GLU cc_start: 0.9193 (mp0) cc_final: 0.8924 (mp0) REVERT: I 1183 GLU cc_start: 0.8913 (pm20) cc_final: 0.8537 (pm20) REVERT: I 1579 MET cc_start: 0.8681 (mtm) cc_final: 0.8215 (mtm) REVERT: I 1608 MET cc_start: 0.8277 (mtp) cc_final: 0.7928 (mtp) REVERT: I 1657 LEU cc_start: 0.9251 (mp) cc_final: 0.8945 (mp) REVERT: I 1661 ARG cc_start: 0.8931 (ttm110) cc_final: 0.8669 (ttm110) REVERT: I 1730 MET cc_start: 0.8824 (mtm) cc_final: 0.8623 (ptp) REVERT: I 2120 MET cc_start: 0.9066 (ttm) cc_final: 0.8757 (mtp) REVERT: I 2203 MET cc_start: 0.8547 (tmm) cc_final: 0.8132 (tmm) REVERT: I 2209 GLU cc_start: 0.8652 (tm-30) cc_final: 0.8210 (tm-30) REVERT: I 2228 MET cc_start: 0.8387 (tmm) cc_final: 0.8064 (tmm) REVERT: I 2457 LEU cc_start: 0.9420 (mt) cc_final: 0.9103 (tt) REVERT: I 3652 MET cc_start: 0.9454 (tpt) cc_final: 0.9055 (tpt) REVERT: I 3673 MET cc_start: 0.9166 (ttp) cc_final: 0.8586 (ttp) REVERT: I 3777 GLU cc_start: 0.9108 (mp0) cc_final: 0.8898 (mp0) REVERT: I 3778 MET cc_start: 0.9153 (ppp) cc_final: 0.8753 (ppp) REVERT: I 3782 MET cc_start: 0.8795 (mmm) cc_final: 0.8499 (mmm) REVERT: I 3875 MET cc_start: 0.8347 (mmm) cc_final: 0.7648 (mmm) REVERT: I 3996 PHE cc_start: 0.8454 (m-10) cc_final: 0.7557 (m-10) REVERT: I 4000 MET cc_start: 0.8572 (ttp) cc_final: 0.8289 (ttt) REVERT: I 4019 LEU cc_start: 0.9217 (tp) cc_final: 0.8984 (tp) REVERT: I 4023 MET cc_start: 0.9082 (tmm) cc_final: 0.8643 (tmm) REVERT: I 4050 GLU cc_start: 0.9197 (tt0) cc_final: 0.8963 (mm-30) REVERT: I 4056 GLU cc_start: 0.9255 (tt0) cc_final: 0.9002 (tp30) REVERT: I 4057 MET cc_start: 0.9376 (mtm) cc_final: 0.8505 (mtp) REVERT: I 4064 MET cc_start: 0.8950 (mtm) cc_final: 0.8014 (mpp) REVERT: I 4095 LYS cc_start: 0.9458 (ttpt) cc_final: 0.9105 (pptt) REVERT: I 4162 ASN cc_start: 0.9055 (m110) cc_final: 0.8818 (m110) REVERT: I 4184 MET cc_start: 0.8596 (ppp) cc_final: 0.8330 (ppp) REVERT: I 4207 MET cc_start: 0.8461 (mmp) cc_final: 0.8223 (mmm) REVERT: I 4769 MET cc_start: 0.4903 (ppp) cc_final: 0.4433 (ppp) REVERT: I 4796 MET cc_start: 0.9043 (mmm) cc_final: 0.8578 (tpt) REVERT: I 4877 ASP cc_start: 0.8351 (p0) cc_final: 0.8111 (p0) REVERT: I 4952 GLU cc_start: 0.8427 (tm-30) cc_final: 0.8056 (tm-30) REVERT: I 4954 MET cc_start: 0.8582 (tmm) cc_final: 0.8237 (tmm) REVERT: I 4989 MET cc_start: 0.8292 (tmm) cc_final: 0.7641 (tmm) REVERT: I 5016 GLU cc_start: 0.8588 (mt-10) cc_final: 0.8115 (mt-10) REVERT: I 5020 ASP cc_start: 0.8470 (m-30) cc_final: 0.8225 (m-30) REVERT: E 116 MET cc_start: 0.9218 (mtm) cc_final: 0.8663 (mtt) REVERT: E 210 GLU cc_start: 0.9379 (tp30) cc_final: 0.9128 (tp30) REVERT: E 471 LEU cc_start: 0.9500 (tp) cc_final: 0.9189 (tt) REVERT: E 667 MET cc_start: 0.7644 (tpt) cc_final: 0.7336 (tpt) REVERT: E 1118 ASP cc_start: 0.8439 (p0) cc_final: 0.8079 (p0) REVERT: E 1151 CYS cc_start: 0.8236 (m) cc_final: 0.7740 (m) REVERT: E 1157 GLU cc_start: 0.9075 (mp0) cc_final: 0.8775 (mp0) REVERT: E 1608 MET cc_start: 0.8217 (mtp) cc_final: 0.7968 (mtp) REVERT: E 2116 LEU cc_start: 0.9674 (tp) cc_final: 0.9408 (tp) REVERT: E 2120 MET cc_start: 0.9096 (mtp) cc_final: 0.8628 (mtp) REVERT: E 2203 MET cc_start: 0.8398 (tmm) cc_final: 0.8057 (tmm) REVERT: E 2209 GLU cc_start: 0.8313 (tm-30) cc_final: 0.7988 (tm-30) REVERT: E 2211 MET cc_start: 0.9002 (tmm) cc_final: 0.8690 (tmm) REVERT: E 2467 VAL cc_start: 0.9301 (t) cc_final: 0.9038 (p) REVERT: E 3673 MET cc_start: 0.8940 (ttp) cc_final: 0.8503 (ttp) REVERT: E 3778 MET cc_start: 0.9064 (ppp) cc_final: 0.8692 (ppp) REVERT: E 3875 MET cc_start: 0.8430 (mmm) cc_final: 0.7869 (mmm) REVERT: E 3916 ILE cc_start: 0.9317 (pt) cc_final: 0.9020 (mt) REVERT: E 4001 MET cc_start: 0.8896 (mtt) cc_final: 0.8609 (tpp) REVERT: E 4050 GLU cc_start: 0.9255 (tt0) cc_final: 0.8958 (mm-30) REVERT: E 4056 GLU cc_start: 0.9184 (tt0) cc_final: 0.8872 (tp30) REVERT: E 4057 MET cc_start: 0.9285 (mtm) cc_final: 0.8337 (mtp) REVERT: E 4064 MET cc_start: 0.8884 (mtp) cc_final: 0.8427 (mmm) REVERT: E 4095 LYS cc_start: 0.9493 (ttpt) cc_final: 0.9058 (pptt) REVERT: E 4162 ASN cc_start: 0.8933 (m110) cc_final: 0.8708 (m110) REVERT: E 4184 MET cc_start: 0.8615 (ppp) cc_final: 0.8133 (ppp) REVERT: E 4769 MET cc_start: 0.4689 (ppp) cc_final: 0.4142 (ppp) REVERT: E 4796 MET cc_start: 0.8910 (mmm) cc_final: 0.8680 (tpt) REVERT: E 4874 MET cc_start: 0.8512 (mmm) cc_final: 0.8189 (mmm) REVERT: E 4952 GLU cc_start: 0.8523 (tm-30) cc_final: 0.8153 (tm-30) REVERT: E 4954 MET cc_start: 0.8532 (tmm) cc_final: 0.8224 (tmm) REVERT: E 4989 MET cc_start: 0.7879 (tmm) cc_final: 0.7582 (tmm) REVERT: E 5016 GLU cc_start: 0.8534 (mt-10) cc_final: 0.8226 (mt-10) outliers start: 0 outliers final: 0 residues processed: 1065 average time/residue: 0.9347 time to fit residues: 1803.0825 Evaluate side-chains 852 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 852 time to evaluate : 8.957 ------------------------------------------------------------------------------- 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: 40.0000 chunk 32 optimal weight: 7.9990 chunk 38 optimal weight: 9.9990 chunk 24 optimal weight: 0.9980 chunk 23 optimal weight: 6.9990 chunk 17 optimal weight: 8.9990 chunk 15 optimal weight: 10.0000 chunk 11 optimal weight: 40.0000 chunk 7 optimal weight: 5.9990 chunk 26 optimal weight: 6.9990 chunk 19 optimal weight: 1.9990 overall best weight: 4.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 57 ASN ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1688 HIS ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1776 HIS B1972 ASN ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3946 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4054 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1688 HIS ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1776 HIS G1972 ASN ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G3976 ASN ** G4054 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4812 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 877 ASN ** I 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1663 HIS I1688 HIS ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1776 HIS I1972 ASN ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I4020 GLN I4054 ASN ** I4812 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1679 ASN E1688 HIS ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1776 HIS E1972 ASN ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E4054 ASN E4102 GLN ** E4983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8041 moved from start: 0.4838 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.074 123720 Z= 0.295 Angle : 0.708 12.512 168736 Z= 0.356 Chirality : 0.041 0.262 19720 Planarity : 0.005 0.079 22200 Dihedral : 6.343 60.119 18292 Min Nonbonded Distance : 2.025 Molprobity Statistics. All-atom Clashscore : 15.83 Ramachandran Plot: Outliers : 0.14 % Allowed : 12.20 % Favored : 87.65 % Rotamer: Outliers : 0.00 % Allowed : 1.93 % Favored : 98.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 1.98 % Twisted General : 0.20 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.00 (0.07), residues: 13356 helix: 0.10 (0.07), residues: 5992 sheet: -2.30 (0.14), residues: 1292 loop : -2.63 (0.08), residues: 6072 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.051 0.002 TRP I3661 HIS 0.010 0.001 HIS I3994 PHE 0.023 0.002 PHE E3962 TYR 0.033 0.002 TYR I1711 ARG 0.009 0.001 ARG I 392 *********************** 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 1087 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1087 time to evaluate : 9.194 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: F 44 LYS cc_start: 0.9367 (mmmm) cc_final: 0.8942 (mmtm) REVERT: F 73 LYS cc_start: 0.9403 (tttm) cc_final: 0.8857 (mttp) REVERT: F 106 LEU cc_start: 0.9218 (mt) cc_final: 0.8952 (pt) REVERT: A 73 LYS cc_start: 0.9367 (tttm) cc_final: 0.8901 (mtmm) REVERT: A 106 LEU cc_start: 0.9173 (mt) cc_final: 0.8887 (pt) REVERT: H 44 LYS cc_start: 0.9353 (mmmm) cc_final: 0.8905 (mmtm) REVERT: H 73 LYS cc_start: 0.9308 (tttm) cc_final: 0.8786 (mtmm) REVERT: H 106 LEU cc_start: 0.9183 (mt) cc_final: 0.8897 (pt) REVERT: J 34 LYS cc_start: 0.7927 (mmtt) cc_final: 0.7658 (mptt) REVERT: J 44 LYS cc_start: 0.9353 (mmmm) cc_final: 0.8897 (mmtm) REVERT: J 73 LYS cc_start: 0.9363 (tttm) cc_final: 0.8823 (mtmm) REVERT: J 106 LEU cc_start: 0.9167 (mt) cc_final: 0.8891 (pt) REVERT: B 116 MET cc_start: 0.9218 (mtm) cc_final: 0.8841 (mtt) REVERT: B 334 MET cc_start: 0.7676 (mmm) cc_final: 0.7274 (mtt) REVERT: B 688 LEU cc_start: 0.7497 (pt) cc_final: 0.7244 (pp) REVERT: B 1151 CYS cc_start: 0.8309 (m) cc_final: 0.7711 (m) REVERT: B 1157 GLU cc_start: 0.9047 (mp0) cc_final: 0.8536 (mp0) REVERT: B 1608 MET cc_start: 0.8409 (mtp) cc_final: 0.8120 (mtp) REVERT: B 1733 GLU cc_start: 0.8838 (mm-30) cc_final: 0.8514 (mp0) REVERT: B 2120 MET cc_start: 0.9089 (ttm) cc_final: 0.8552 (mtp) REVERT: B 2211 MET cc_start: 0.9539 (ttm) cc_final: 0.8849 (tmm) REVERT: B 2228 MET cc_start: 0.8175 (tpt) cc_final: 0.7873 (tpp) REVERT: B 3777 GLU cc_start: 0.9117 (mp0) cc_final: 0.8798 (mp0) REVERT: B 3875 MET cc_start: 0.8319 (mmm) cc_final: 0.7434 (mmm) REVERT: B 4056 GLU cc_start: 0.9253 (tt0) cc_final: 0.8869 (tp30) REVERT: B 4057 MET cc_start: 0.9124 (tpp) cc_final: 0.8490 (tpp) REVERT: B 4064 MET cc_start: 0.8913 (mtm) cc_final: 0.8019 (mpp) REVERT: B 4095 LYS cc_start: 0.9364 (ttpt) cc_final: 0.8980 (pptt) REVERT: B 4097 MET cc_start: 0.6882 (mmp) cc_final: 0.6631 (mmp) REVERT: B 4162 ASN cc_start: 0.9143 (m110) cc_final: 0.8893 (m110) REVERT: B 4163 PHE cc_start: 0.9211 (m-80) cc_final: 0.9003 (m-80) REVERT: B 4207 MET cc_start: 0.8430 (mmp) cc_final: 0.8183 (mmm) REVERT: B 4676 GLU cc_start: 0.9062 (tp30) cc_final: 0.8499 (tm-30) REVERT: B 4769 MET cc_start: 0.4367 (ppp) cc_final: 0.3915 (tmm) REVERT: B 4877 ASP cc_start: 0.8464 (p0) cc_final: 0.8242 (p0) REVERT: B 4952 GLU cc_start: 0.8654 (tm-30) cc_final: 0.8118 (tm-30) REVERT: B 4989 MET cc_start: 0.8316 (tmm) cc_final: 0.7736 (tmm) REVERT: B 5016 GLU cc_start: 0.8876 (mt-10) cc_final: 0.8473 (mt-10) REVERT: B 5020 ASP cc_start: 0.8415 (m-30) cc_final: 0.8155 (m-30) REVERT: G 116 MET cc_start: 0.9243 (mtm) cc_final: 0.8709 (mtt) REVERT: G 224 HIS cc_start: 0.7122 (t70) cc_final: 0.6815 (t-170) REVERT: G 517 GLU cc_start: 0.9037 (mp0) cc_final: 0.8671 (pm20) REVERT: G 1151 CYS cc_start: 0.8449 (m) cc_final: 0.7765 (m) REVERT: G 1152 MET cc_start: 0.6942 (mmt) cc_final: 0.6650 (mmt) REVERT: G 1157 GLU cc_start: 0.9125 (mp0) cc_final: 0.8677 (mp0) REVERT: G 1183 GLU cc_start: 0.8873 (pm20) cc_final: 0.8548 (pm20) REVERT: G 1608 MET cc_start: 0.8284 (mtp) cc_final: 0.7902 (mtp) REVERT: G 2120 MET cc_start: 0.9124 (ttm) cc_final: 0.8539 (mtp) REVERT: G 2170 MET cc_start: 0.8164 (tpt) cc_final: 0.7837 (tpp) REVERT: G 2209 GLU cc_start: 0.8532 (tm-30) cc_final: 0.8204 (tm-30) REVERT: G 2228 MET cc_start: 0.8496 (tmm) cc_final: 0.8158 (tmm) REVERT: G 2337 PHE cc_start: 0.8487 (m-80) cc_final: 0.8267 (m-80) REVERT: G 3673 MET cc_start: 0.9199 (ttp) cc_final: 0.8732 (ttp) REVERT: G 3778 MET cc_start: 0.9130 (ppp) cc_final: 0.8693 (ppp) REVERT: G 3875 MET cc_start: 0.8334 (mmm) cc_final: 0.7646 (mmm) REVERT: G 4019 LEU cc_start: 0.9529 (tp) cc_final: 0.9297 (tp) REVERT: G 4056 GLU cc_start: 0.9192 (tt0) cc_final: 0.8903 (tp30) REVERT: G 4057 MET cc_start: 0.9148 (tpp) cc_final: 0.8449 (tpp) REVERT: G 4064 MET cc_start: 0.8904 (mtp) cc_final: 0.8536 (mmm) REVERT: G 4095 LYS cc_start: 0.9489 (ttpt) cc_final: 0.9071 (pptt) REVERT: G 4162 ASN cc_start: 0.9136 (m110) cc_final: 0.8934 (m110) REVERT: G 4184 MET cc_start: 0.8684 (ppp) cc_final: 0.8468 (ppp) REVERT: G 4207 MET cc_start: 0.8433 (mmp) cc_final: 0.8201 (mmm) REVERT: G 4630 TYR cc_start: 0.7546 (t80) cc_final: 0.7340 (t80) REVERT: G 4769 MET cc_start: 0.4669 (ppp) cc_final: 0.4151 (ppp) REVERT: G 4877 ASP cc_start: 0.8553 (p0) cc_final: 0.8343 (p0) REVERT: G 4942 GLU cc_start: 0.8401 (tm-30) cc_final: 0.8165 (tm-30) REVERT: G 4952 GLU cc_start: 0.8531 (tm-30) cc_final: 0.8018 (tm-30) REVERT: G 4954 MET cc_start: 0.8668 (tmm) cc_final: 0.8353 (tmm) REVERT: G 4989 MET cc_start: 0.8010 (tmm) cc_final: 0.7448 (tmm) REVERT: G 5020 ASP cc_start: 0.8515 (m-30) cc_final: 0.8227 (m-30) REVERT: I 116 MET cc_start: 0.9250 (mtm) cc_final: 0.8748 (mtt) REVERT: I 334 MET cc_start: 0.6696 (mmm) cc_final: 0.6471 (mtt) REVERT: I 757 PHE cc_start: 0.7681 (m-80) cc_final: 0.7480 (m-10) REVERT: I 959 TYR cc_start: 0.6984 (m-80) cc_final: 0.6661 (m-80) REVERT: I 1157 GLU cc_start: 0.9155 (mp0) cc_final: 0.8767 (mp0) REVERT: I 1183 GLU cc_start: 0.8922 (pm20) cc_final: 0.8530 (pm20) REVERT: I 1579 MET cc_start: 0.8631 (mtm) cc_final: 0.8399 (mtm) REVERT: I 1608 MET cc_start: 0.8272 (mtp) cc_final: 0.7856 (mtp) REVERT: I 1730 MET cc_start: 0.8785 (mtm) cc_final: 0.8543 (mtm) REVERT: I 2120 MET cc_start: 0.9063 (ttm) cc_final: 0.8575 (mtp) REVERT: I 2203 MET cc_start: 0.8443 (tmm) cc_final: 0.7946 (tmm) REVERT: I 2209 GLU cc_start: 0.8623 (tm-30) cc_final: 0.8136 (tm-30) REVERT: I 2228 MET cc_start: 0.8417 (tmm) cc_final: 0.8209 (tmm) REVERT: I 2349 ASN cc_start: 0.8434 (m110) cc_final: 0.8022 (t0) REVERT: I 2457 LEU cc_start: 0.9417 (mt) cc_final: 0.9109 (tt) REVERT: I 3673 MET cc_start: 0.9138 (ttp) cc_final: 0.8689 (ttp) REVERT: I 3875 MET cc_start: 0.8305 (mmm) cc_final: 0.7618 (mmm) REVERT: I 4000 MET cc_start: 0.8493 (ttp) cc_final: 0.8242 (ttt) REVERT: I 4023 MET cc_start: 0.9115 (tmm) cc_final: 0.8668 (tmm) REVERT: I 4050 GLU cc_start: 0.9177 (tt0) cc_final: 0.8946 (mm-30) REVERT: I 4056 GLU cc_start: 0.9255 (tt0) cc_final: 0.8957 (tp30) REVERT: I 4057 MET cc_start: 0.9420 (mtm) cc_final: 0.8570 (mtp) REVERT: I 4064 MET cc_start: 0.8894 (mtm) cc_final: 0.8019 (mpp) REVERT: I 4095 LYS cc_start: 0.9443 (ttpt) cc_final: 0.9076 (pptt) REVERT: I 4162 ASN cc_start: 0.9015 (m110) cc_final: 0.8708 (m110) REVERT: I 4184 MET cc_start: 0.8573 (ppp) cc_final: 0.8232 (ppp) REVERT: I 4207 MET cc_start: 0.8388 (mmp) cc_final: 0.8155 (mmm) REVERT: I 4769 MET cc_start: 0.4786 (ppp) cc_final: 0.4239 (ppp) REVERT: I 4796 MET cc_start: 0.8963 (mmm) cc_final: 0.8645 (mmm) REVERT: I 4877 ASP cc_start: 0.8357 (p0) cc_final: 0.8152 (p0) REVERT: I 4952 GLU cc_start: 0.8566 (tm-30) cc_final: 0.8152 (tm-30) REVERT: I 4954 MET cc_start: 0.8562 (tmm) cc_final: 0.8293 (tmm) REVERT: I 4989 MET cc_start: 0.8325 (tmm) cc_final: 0.7658 (tmm) REVERT: I 5020 ASP cc_start: 0.8490 (m-30) cc_final: 0.8185 (m-30) REVERT: I 5036 LEU cc_start: 0.9048 (tp) cc_final: 0.8833 (tp) REVERT: E 116 MET cc_start: 0.9164 (mtm) cc_final: 0.8666 (mtt) REVERT: E 210 GLU cc_start: 0.9360 (tp30) cc_final: 0.9139 (tp30) REVERT: E 334 MET cc_start: 0.6840 (mmm) cc_final: 0.6604 (mtt) REVERT: E 580 GLU cc_start: 0.8613 (tm-30) cc_final: 0.8256 (tp30) REVERT: E 1118 ASP cc_start: 0.8496 (p0) cc_final: 0.8084 (p0) REVERT: E 1157 GLU cc_start: 0.9045 (mp0) cc_final: 0.8676 (mp0) REVERT: E 1608 MET cc_start: 0.8207 (mtp) cc_final: 0.7938 (mtp) REVERT: E 2116 LEU cc_start: 0.9656 (tp) cc_final: 0.9406 (tp) REVERT: E 2120 MET cc_start: 0.9068 (mtp) cc_final: 0.8626 (mtp) REVERT: E 2203 MET cc_start: 0.8349 (tmm) cc_final: 0.7946 (tmm) REVERT: E 2209 GLU cc_start: 0.8278 (tm-30) cc_final: 0.7931 (tm-30) REVERT: E 2211 MET cc_start: 0.9077 (tmm) cc_final: 0.8786 (tmm) REVERT: E 2467 VAL cc_start: 0.9333 (t) cc_final: 0.9079 (p) REVERT: E 3673 MET cc_start: 0.8903 (ttp) cc_final: 0.8474 (ttp) REVERT: E 3778 MET cc_start: 0.8969 (ppp) cc_final: 0.8558 (ppp) REVERT: E 3843 ASP cc_start: 0.8307 (t0) cc_final: 0.8074 (t0) REVERT: E 3875 MET cc_start: 0.8395 (mmm) cc_final: 0.7823 (mmm) REVERT: E 3916 ILE cc_start: 0.9330 (pt) cc_final: 0.8965 (mt) REVERT: E 4001 MET cc_start: 0.8888 (mtt) cc_final: 0.8329 (tpp) REVERT: E 4047 MET cc_start: 0.8998 (ppp) cc_final: 0.8783 (ppp) REVERT: E 4050 GLU cc_start: 0.9229 (tt0) cc_final: 0.8907 (mm-30) REVERT: E 4056 GLU cc_start: 0.9180 (tt0) cc_final: 0.8910 (tp30) REVERT: E 4057 MET cc_start: 0.9305 (mtm) cc_final: 0.8392 (mtp) REVERT: E 4064 MET cc_start: 0.8791 (mtp) cc_final: 0.8195 (mpp) REVERT: E 4095 LYS cc_start: 0.9506 (ttpt) cc_final: 0.9118 (pptt) REVERT: E 4162 ASN cc_start: 0.8864 (m110) cc_final: 0.8611 (m110) REVERT: E 4163 PHE cc_start: 0.9226 (m-80) cc_final: 0.9016 (m-80) REVERT: E 4184 MET cc_start: 0.8571 (ppp) cc_final: 0.8121 (ppp) REVERT: E 4769 MET cc_start: 0.4860 (ppp) cc_final: 0.4229 (ppp) REVERT: E 4796 MET cc_start: 0.8930 (mmm) cc_final: 0.8700 (tpt) REVERT: E 4874 MET cc_start: 0.8469 (mmm) cc_final: 0.8181 (mmm) REVERT: E 4952 GLU cc_start: 0.8566 (tm-30) cc_final: 0.7986 (tm-30) REVERT: E 4954 MET cc_start: 0.8493 (tmm) cc_final: 0.8108 (tmm) REVERT: E 4989 MET cc_start: 0.7861 (tmm) cc_final: 0.7570 (tmm) REVERT: E 5016 GLU cc_start: 0.8458 (mt-10) cc_final: 0.8129 (mt-10) REVERT: E 5020 ASP cc_start: 0.8375 (m-30) cc_final: 0.8091 (m-30) outliers start: 0 outliers final: 0 residues processed: 1087 average time/residue: 1.0061 time to fit residues: 1978.9533 Evaluate side-chains 861 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 861 time to evaluate : 8.917 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 3 optimal weight: 9.9990 chunk 30 optimal weight: 20.0000 chunk 35 optimal weight: 8.9990 chunk 36 optimal weight: 0.9980 chunk 33 optimal weight: 5.9990 chunk 21 optimal weight: 40.0000 chunk 15 optimal weight: 20.0000 chunk 28 optimal weight: 4.9990 chunk 11 optimal weight: 40.0000 chunk 32 optimal weight: 8.9990 chunk 23 optimal weight: 9.9990 overall best weight: 5.9988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 98 HIS ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 460 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1679 ASN B1688 HIS ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1776 HIS ** B1972 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3946 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4054 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 32 GLN ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1679 ASN G1688 HIS ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1776 HIS G1972 ASN ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4812 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 877 ASN ** I 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1679 ASN I1688 HIS I1693 GLN ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1776 HIS ** I1972 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2788 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3850 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4054 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I4102 GLN ** I4805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4812 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1688 HIS ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1776 HIS E1972 ASN ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2441 HIS E2931 GLN ** E3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4054 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8078 moved from start: 0.5221 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.077 123720 Z= 0.381 Angle : 0.796 12.666 168736 Z= 0.399 Chirality : 0.043 0.276 19720 Planarity : 0.005 0.079 22200 Dihedral : 6.571 58.100 18292 Min Nonbonded Distance : 1.955 Molprobity Statistics. All-atom Clashscore : 18.79 Ramachandran Plot: Outliers : 0.14 % Allowed : 14.45 % Favored : 85.41 % Rotamer: Outliers : 0.00 % Allowed : 1.49 % Favored : 98.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 1.83 % Twisted General : 0.29 % 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: -2.17 (0.07), residues: 13356 helix: -0.07 (0.07), residues: 6028 sheet: -2.38 (0.14), residues: 1288 loop : -2.70 (0.08), residues: 6040 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.038 0.002 TRP I3661 HIS 0.013 0.002 HIS I 720 PHE 0.028 0.002 PHE I3996 TYR 0.038 0.002 TYR E1711 ARG 0.009 0.001 ARG I 392 *********************** 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 1050 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1050 time to evaluate : 9.139 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: F 34 LYS cc_start: 0.8681 (mmtt) cc_final: 0.8334 (mptt) REVERT: F 44 LYS cc_start: 0.9352 (mmmm) cc_final: 0.8939 (mmtm) REVERT: F 66 MET cc_start: 0.7752 (tpt) cc_final: 0.7551 (tmm) REVERT: F 73 LYS cc_start: 0.9431 (tttm) cc_final: 0.8944 (mtmm) REVERT: F 106 LEU cc_start: 0.9249 (mt) cc_final: 0.8994 (pt) REVERT: A 34 LYS cc_start: 0.8056 (mmtt) cc_final: 0.7745 (mppt) REVERT: A 73 LYS cc_start: 0.9387 (tttm) cc_final: 0.8922 (mtmm) REVERT: A 106 LEU cc_start: 0.9200 (mt) cc_final: 0.8922 (pt) REVERT: H 34 LYS cc_start: 0.8286 (mmtp) cc_final: 0.7983 (mptt) REVERT: H 44 LYS cc_start: 0.9346 (mmmm) cc_final: 0.8903 (mmtm) REVERT: H 106 LEU cc_start: 0.9222 (mt) cc_final: 0.8946 (pt) REVERT: J 34 LYS cc_start: 0.8119 (mmtt) cc_final: 0.7802 (mptt) REVERT: J 44 LYS cc_start: 0.9336 (mmmm) cc_final: 0.8888 (mmtm) REVERT: J 73 LYS cc_start: 0.9362 (tttm) cc_final: 0.8872 (mtmm) REVERT: J 106 LEU cc_start: 0.9143 (mt) cc_final: 0.8820 (pt) REVERT: B 116 MET cc_start: 0.9200 (mtm) cc_final: 0.8823 (mtt) REVERT: B 224 HIS cc_start: 0.6943 (t70) cc_final: 0.6626 (t-170) REVERT: B 291 LEU cc_start: 0.8144 (mt) cc_final: 0.7893 (pt) REVERT: B 471 LEU cc_start: 0.9490 (tp) cc_final: 0.9161 (tt) REVERT: B 688 LEU cc_start: 0.7488 (pt) cc_final: 0.7236 (pp) REVERT: B 1151 CYS cc_start: 0.8372 (m) cc_final: 0.7743 (m) REVERT: B 1157 GLU cc_start: 0.9104 (mp0) cc_final: 0.8669 (mp0) REVERT: B 1608 MET cc_start: 0.8401 (mtp) cc_final: 0.8055 (mtp) REVERT: B 1713 ASP cc_start: 0.8588 (t70) cc_final: 0.8238 (t0) REVERT: B 2116 LEU cc_start: 0.9556 (tp) cc_final: 0.9327 (tp) REVERT: B 2120 MET cc_start: 0.9134 (ttm) cc_final: 0.8704 (mtp) REVERT: B 2211 MET cc_start: 0.9529 (ttm) cc_final: 0.8845 (tmm) REVERT: B 2228 MET cc_start: 0.8326 (tpt) cc_final: 0.8101 (tpp) REVERT: B 3875 MET cc_start: 0.8452 (mmm) cc_final: 0.7580 (mmm) REVERT: B 4000 MET cc_start: 0.8863 (ttp) cc_final: 0.8629 (ttt) REVERT: B 4056 GLU cc_start: 0.9282 (tt0) cc_final: 0.8880 (tp30) REVERT: B 4057 MET cc_start: 0.9157 (tpp) cc_final: 0.8509 (tpp) REVERT: B 4064 MET cc_start: 0.8879 (mtm) cc_final: 0.7970 (mpp) REVERT: B 4095 LYS cc_start: 0.9382 (ttpt) cc_final: 0.9017 (pptt) REVERT: B 4162 ASN cc_start: 0.9176 (m110) cc_final: 0.8930 (m110) REVERT: B 4184 MET cc_start: 0.8703 (ppp) cc_final: 0.8286 (ppp) REVERT: B 4207 MET cc_start: 0.8457 (mmp) cc_final: 0.8193 (mmm) REVERT: B 4676 GLU cc_start: 0.9086 (tp30) cc_final: 0.8539 (tm-30) REVERT: B 4769 MET cc_start: 0.4338 (ppp) cc_final: 0.3884 (tmm) REVERT: B 4796 MET cc_start: 0.8808 (mmm) cc_final: 0.8414 (mmm) REVERT: B 4952 GLU cc_start: 0.8707 (tm-30) cc_final: 0.8285 (tm-30) REVERT: B 4989 MET cc_start: 0.8286 (tmm) cc_final: 0.7716 (tmm) REVERT: B 4996 ILE cc_start: 0.9091 (mm) cc_final: 0.8847 (mm) REVERT: B 5020 ASP cc_start: 0.8419 (m-30) cc_final: 0.8094 (m-30) REVERT: G 116 MET cc_start: 0.9249 (mtm) cc_final: 0.8861 (mtt) REVERT: G 224 HIS cc_start: 0.7136 (t70) cc_final: 0.6834 (t-170) REVERT: G 471 LEU cc_start: 0.9533 (tp) cc_final: 0.9232 (tt) REVERT: G 517 GLU cc_start: 0.9058 (mp0) cc_final: 0.8722 (pm20) REVERT: G 1151 CYS cc_start: 0.8520 (m) cc_final: 0.7828 (m) REVERT: G 1152 MET cc_start: 0.6888 (mmt) cc_final: 0.6609 (mmt) REVERT: G 1157 GLU cc_start: 0.9170 (mp0) cc_final: 0.8912 (mp0) REVERT: G 1183 GLU cc_start: 0.8919 (pm20) cc_final: 0.8588 (pm20) REVERT: G 1608 MET cc_start: 0.8401 (mtp) cc_final: 0.8005 (mtp) REVERT: G 2120 MET cc_start: 0.9152 (ttm) cc_final: 0.8743 (mtp) REVERT: G 2170 MET cc_start: 0.8218 (tpt) cc_final: 0.7859 (tpp) REVERT: G 2209 GLU cc_start: 0.8600 (tm-30) cc_final: 0.8275 (tm-30) REVERT: G 2228 MET cc_start: 0.8490 (tmm) cc_final: 0.8071 (tmm) REVERT: G 2291 GLN cc_start: 0.9029 (pm20) cc_final: 0.8532 (pm20) REVERT: G 2349 ASN cc_start: 0.8599 (m110) cc_final: 0.8318 (t0) REVERT: G 3673 MET cc_start: 0.9163 (ttp) cc_final: 0.8643 (ttp) REVERT: G 3778 MET cc_start: 0.9086 (ppp) cc_final: 0.8669 (ppp) REVERT: G 3843 ASP cc_start: 0.8780 (t0) cc_final: 0.8569 (t0) REVERT: G 4000 MET cc_start: 0.8922 (ttp) cc_final: 0.8718 (ttt) REVERT: G 4019 LEU cc_start: 0.9475 (tp) cc_final: 0.9064 (tp) REVERT: G 4047 MET cc_start: 0.9082 (ppp) cc_final: 0.8877 (ppp) REVERT: G 4056 GLU cc_start: 0.9236 (tt0) cc_final: 0.8898 (tp30) REVERT: G 4057 MET cc_start: 0.9189 (tpp) cc_final: 0.8420 (tpp) REVERT: G 4095 LYS cc_start: 0.9492 (ttpt) cc_final: 0.9079 (pptt) REVERT: G 4162 ASN cc_start: 0.9137 (m110) cc_final: 0.8921 (m110) REVERT: G 4163 PHE cc_start: 0.9329 (m-80) cc_final: 0.9126 (m-80) REVERT: G 4207 MET cc_start: 0.8494 (mmp) cc_final: 0.8287 (mmm) REVERT: G 4769 MET cc_start: 0.4483 (ppp) cc_final: 0.3942 (ppp) REVERT: G 4796 MET cc_start: 0.8892 (mmm) cc_final: 0.8620 (mmm) REVERT: G 4942 GLU cc_start: 0.8443 (tm-30) cc_final: 0.8150 (tm-30) REVERT: G 4952 GLU cc_start: 0.8594 (tm-30) cc_final: 0.8211 (tm-30) REVERT: G 4954 MET cc_start: 0.8633 (tmm) cc_final: 0.8243 (tmm) REVERT: G 4989 MET cc_start: 0.8085 (tmm) cc_final: 0.7535 (tmm) REVERT: G 4996 ILE cc_start: 0.9129 (mm) cc_final: 0.8904 (mm) REVERT: G 5020 ASP cc_start: 0.8519 (m-30) cc_final: 0.8209 (m-30) REVERT: I 32 GLN cc_start: 0.7505 (mm110) cc_final: 0.7295 (tp40) REVERT: I 471 LEU cc_start: 0.9519 (tp) cc_final: 0.9258 (tt) REVERT: I 959 TYR cc_start: 0.6933 (m-80) cc_final: 0.6609 (m-80) REVERT: I 1157 GLU cc_start: 0.9328 (mp0) cc_final: 0.9100 (mp0) REVERT: I 1183 GLU cc_start: 0.8886 (pm20) cc_final: 0.8483 (pm20) REVERT: I 1608 MET cc_start: 0.8303 (mtp) cc_final: 0.7965 (mtp) REVERT: I 2120 MET cc_start: 0.9094 (ttm) cc_final: 0.8752 (mtp) REVERT: I 2203 MET cc_start: 0.8501 (tmm) cc_final: 0.8298 (tmm) REVERT: I 2209 GLU cc_start: 0.8653 (tm-30) cc_final: 0.8216 (tm-30) REVERT: I 2228 MET cc_start: 0.8415 (tmm) cc_final: 0.8210 (tmm) REVERT: I 2349 ASN cc_start: 0.8742 (m110) cc_final: 0.8200 (t0) REVERT: I 2457 LEU cc_start: 0.9417 (mt) cc_final: 0.9109 (tt) REVERT: I 3673 MET cc_start: 0.9154 (ttp) cc_final: 0.8854 (ttp) REVERT: I 3950 ASN cc_start: 0.9136 (t0) cc_final: 0.8935 (t0) REVERT: I 4000 MET cc_start: 0.8680 (ttp) cc_final: 0.8450 (ttt) REVERT: I 4050 GLU cc_start: 0.9185 (tt0) cc_final: 0.8964 (mm-30) REVERT: I 4056 GLU cc_start: 0.9259 (tt0) cc_final: 0.8957 (tp30) REVERT: I 4057 MET cc_start: 0.9418 (mtm) cc_final: 0.8534 (mtp) REVERT: I 4064 MET cc_start: 0.8877 (mtm) cc_final: 0.7962 (mpp) REVERT: I 4095 LYS cc_start: 0.9457 (ttpt) cc_final: 0.9103 (pptt) REVERT: I 4162 ASN cc_start: 0.9116 (m110) cc_final: 0.8879 (m110) REVERT: I 4184 MET cc_start: 0.8628 (ppp) cc_final: 0.8339 (ppp) REVERT: I 4207 MET cc_start: 0.8514 (mmp) cc_final: 0.8257 (mmm) REVERT: I 4769 MET cc_start: 0.4584 (ppp) cc_final: 0.4026 (ppp) REVERT: I 4952 GLU cc_start: 0.8577 (tm-30) cc_final: 0.8209 (tm-30) REVERT: I 4954 MET cc_start: 0.8544 (tmm) cc_final: 0.8205 (tmm) REVERT: I 4989 MET cc_start: 0.8277 (tmm) cc_final: 0.7626 (tmm) REVERT: I 4996 ILE cc_start: 0.9150 (mm) cc_final: 0.8920 (mm) REVERT: I 5016 GLU cc_start: 0.8655 (mt-10) cc_final: 0.8177 (mt-10) REVERT: I 5020 ASP cc_start: 0.8500 (m-30) cc_final: 0.8189 (m-30) REVERT: E 116 MET cc_start: 0.9184 (mtm) cc_final: 0.8663 (mtt) REVERT: E 334 MET cc_start: 0.6965 (mmm) cc_final: 0.6565 (tpp) REVERT: E 471 LEU cc_start: 0.9501 (tp) cc_final: 0.9201 (tt) REVERT: E 1608 MET cc_start: 0.8123 (mtp) cc_final: 0.7889 (mtp) REVERT: E 1652 GLU cc_start: 0.8723 (mp0) cc_final: 0.8518 (mp0) REVERT: E 2116 LEU cc_start: 0.9668 (tp) cc_final: 0.9292 (tp) REVERT: E 2120 MET cc_start: 0.9121 (mtp) cc_final: 0.8552 (mtp) REVERT: E 2203 MET cc_start: 0.8397 (tmm) cc_final: 0.7963 (tmm) REVERT: E 2209 GLU cc_start: 0.8398 (tm-30) cc_final: 0.8081 (tm-30) REVERT: E 2211 MET cc_start: 0.9107 (tmm) cc_final: 0.8817 (tmm) REVERT: E 2467 VAL cc_start: 0.9348 (t) cc_final: 0.9094 (p) REVERT: E 3673 MET cc_start: 0.8993 (ttp) cc_final: 0.8543 (ttp) REVERT: E 3778 MET cc_start: 0.8974 (ppp) cc_final: 0.8638 (ppp) REVERT: E 3843 ASP cc_start: 0.8488 (t0) cc_final: 0.8275 (t0) REVERT: E 3875 MET cc_start: 0.8390 (mmm) cc_final: 0.7753 (mmm) REVERT: E 3916 ILE cc_start: 0.9366 (pt) cc_final: 0.9046 (mt) REVERT: E 4050 GLU cc_start: 0.9256 (tt0) cc_final: 0.8961 (mm-30) REVERT: E 4056 GLU cc_start: 0.9182 (tt0) cc_final: 0.8922 (tp30) REVERT: E 4057 MET cc_start: 0.9295 (mtm) cc_final: 0.8403 (mtp) REVERT: E 4064 MET cc_start: 0.8784 (mtp) cc_final: 0.8204 (mpp) REVERT: E 4095 LYS cc_start: 0.9517 (ttpt) cc_final: 0.9143 (pptt) REVERT: E 4162 ASN cc_start: 0.8998 (m110) cc_final: 0.8785 (m110) REVERT: E 4163 PHE cc_start: 0.9280 (m-80) cc_final: 0.9057 (m-80) REVERT: E 4184 MET cc_start: 0.8639 (ppp) cc_final: 0.8231 (ppp) REVERT: E 4207 MET cc_start: 0.8196 (mmp) cc_final: 0.7705 (mmm) REVERT: E 4769 MET cc_start: 0.4765 (ppp) cc_final: 0.4139 (ppp) REVERT: E 4796 MET cc_start: 0.8937 (mmm) cc_final: 0.8630 (tpt) REVERT: E 4942 GLU cc_start: 0.8348 (tm-30) cc_final: 0.8141 (tm-30) REVERT: E 4952 GLU cc_start: 0.8547 (tm-30) cc_final: 0.8130 (tm-30) REVERT: E 4954 MET cc_start: 0.8518 (tmm) cc_final: 0.8198 (tmm) REVERT: E 4989 MET cc_start: 0.7921 (tmm) cc_final: 0.7428 (tmm) REVERT: E 5016 GLU cc_start: 0.8528 (mt-10) cc_final: 0.8210 (mt-10) REVERT: E 5020 ASP cc_start: 0.8353 (m-30) cc_final: 0.8090 (m-30) outliers start: 0 outliers final: 0 residues processed: 1050 average time/residue: 1.0453 time to fit residues: 1998.1966 Evaluate side-chains 837 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 837 time to evaluate : 8.273 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 37 optimal weight: 3.9990 chunk 23 optimal weight: 7.9990 chunk 18 optimal weight: 9.9990 chunk 26 optimal weight: 5.9990 chunk 39 optimal weight: 0.9980 chunk 36 optimal weight: 0.9980 chunk 31 optimal weight: 8.9990 chunk 3 optimal weight: 9.9990 chunk 24 optimal weight: 0.2980 chunk 19 optimal weight: 2.9990 chunk 25 optimal weight: 1.9990 overall best weight: 1.4584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 151 HIS ** B 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1693 GLN ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1776 HIS B1972 ASN B2127 GLN ** B3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3946 GLN ** B3976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4054 ASN B4691 GLN ** B4805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 383 HIS ** G 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 413 GLN ** G 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1688 HIS ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1776 HIS G1972 ASN ** G2107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G2127 GLN G2173 GLN ** G3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4054 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4691 GLN ** G4983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 156 GLN ** I 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 383 HIS ** I 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 405 HIS I 413 GLN I 582 HIS ** I 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 877 ASN ** I 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1693 GLN ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1776 HIS ** I1972 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I2127 GLN ** I3850 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4054 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I4691 GLN ** I4805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 32 GLN ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 383 HIS ** E 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 413 GLN ** E1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1688 HIS ** E1691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1776 HIS E1972 ASN ** E2107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2441 HIS ** E3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4054 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7990 moved from start: 0.5191 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 123720 Z= 0.164 Angle : 0.659 11.950 168736 Z= 0.326 Chirality : 0.040 0.297 19720 Planarity : 0.004 0.079 22200 Dihedral : 6.107 56.680 18292 Min Nonbonded Distance : 2.117 Molprobity Statistics. All-atom Clashscore : 13.49 Ramachandran Plot: Outliers : 0.13 % Allowed : 10.43 % Favored : 89.44 % Rotamer: Outliers : 0.03 % Allowed : 0.57 % Favored : 99.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 2.13 % Twisted General : 0.17 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.74 (0.07), residues: 13356 helix: 0.38 (0.07), residues: 5988 sheet: -2.17 (0.14), residues: 1288 loop : -2.57 (0.08), residues: 6080 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.002 TRP I3661 HIS 0.009 0.001 HIS G 113 PHE 0.028 0.001 PHE G4141 TYR 0.033 0.001 TYR E1711 ARG 0.006 0.000 ARG I 392 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26712 Ramachandran restraints generated. 13356 Oldfield, 0 Emsley, 13356 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26712 Ramachandran restraints generated. 13356 Oldfield, 0 Emsley, 13356 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1152 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 1149 time to evaluate : 9.024 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 34 LYS cc_start: 0.8639 (mmtt) cc_final: 0.8162 (mptt) REVERT: F 73 LYS cc_start: 0.9363 (tttm) cc_final: 0.8826 (mttp) REVERT: F 106 LEU cc_start: 0.9171 (mt) cc_final: 0.8896 (pt) REVERT: A 73 LYS cc_start: 0.9345 (tttm) cc_final: 0.8805 (mttp) REVERT: A 106 LEU cc_start: 0.9112 (mt) cc_final: 0.8847 (pt) REVERT: H 44 LYS cc_start: 0.9339 (mmmm) cc_final: 0.8894 (mmtm) REVERT: H 106 LEU cc_start: 0.9061 (mt) cc_final: 0.8833 (pt) REVERT: J 44 LYS cc_start: 0.9334 (mmmm) cc_final: 0.8890 (mmtm) REVERT: J 73 LYS cc_start: 0.9330 (tttm) cc_final: 0.8801 (mttp) REVERT: J 106 LEU cc_start: 0.9103 (mt) cc_final: 0.8839 (pt) REVERT: B 210 GLU cc_start: 0.9389 (tp30) cc_final: 0.9019 (tp30) REVERT: B 334 MET cc_start: 0.6960 (mmm) cc_final: 0.6681 (mtt) REVERT: B 1151 CYS cc_start: 0.8285 (m) cc_final: 0.7687 (m) REVERT: B 1157 GLU cc_start: 0.9089 (mp0) cc_final: 0.8553 (mp0) REVERT: B 1608 MET cc_start: 0.8358 (mtp) cc_final: 0.7992 (mtp) REVERT: B 1733 GLU cc_start: 0.8791 (mm-30) cc_final: 0.8223 (mp0) REVERT: B 2120 MET cc_start: 0.9015 (ttm) cc_final: 0.8625 (mtp) REVERT: B 2155 LEU cc_start: 0.9602 (pp) cc_final: 0.9187 (tp) REVERT: B 2211 MET cc_start: 0.9508 (ttm) cc_final: 0.8691 (tmm) REVERT: B 3758 MET cc_start: 0.8792 (tpp) cc_final: 0.8444 (tpp) REVERT: B 3875 MET cc_start: 0.8242 (mmm) cc_final: 0.6641 (mmm) REVERT: B 4019 LEU cc_start: 0.9342 (tp) cc_final: 0.9027 (tp) REVERT: B 4056 GLU cc_start: 0.9220 (tt0) cc_final: 0.8880 (tp30) REVERT: B 4057 MET cc_start: 0.9127 (tpp) cc_final: 0.8456 (tpp) REVERT: B 4064 MET cc_start: 0.8848 (mtm) cc_final: 0.7846 (mpp) REVERT: B 4095 LYS cc_start: 0.9309 (ttpt) cc_final: 0.8993 (pptt) REVERT: B 4146 LEU cc_start: 0.9560 (tt) cc_final: 0.9238 (pp) REVERT: B 4162 ASN cc_start: 0.9118 (m110) cc_final: 0.8843 (m110) REVERT: B 4184 MET cc_start: 0.8660 (ppp) cc_final: 0.8452 (ppp) REVERT: B 4207 MET cc_start: 0.8537 (mmp) cc_final: 0.8335 (mmm) REVERT: B 4630 TYR cc_start: 0.7618 (t80) cc_final: 0.7399 (t80) REVERT: B 4769 MET cc_start: 0.4360 (ppp) cc_final: 0.3864 (tmm) REVERT: B 4796 MET cc_start: 0.8762 (mmm) cc_final: 0.8426 (mmm) REVERT: B 4874 MET cc_start: 0.8300 (mmm) cc_final: 0.7764 (mmm) REVERT: B 4952 GLU cc_start: 0.8569 (tm-30) cc_final: 0.8091 (tm-30) REVERT: B 4989 MET cc_start: 0.8249 (tmm) cc_final: 0.7678 (tmm) REVERT: B 5020 ASP cc_start: 0.8398 (m-30) cc_final: 0.8061 (m-30) REVERT: G 116 MET cc_start: 0.9097 (mtm) cc_final: 0.8854 (mtp) REVERT: G 224 HIS cc_start: 0.7080 (t70) cc_final: 0.6825 (t-170) REVERT: G 517 GLU cc_start: 0.9059 (mp0) cc_final: 0.8708 (pm20) REVERT: G 757 PHE cc_start: 0.7537 (m-80) cc_final: 0.7330 (m-10) REVERT: G 1151 CYS cc_start: 0.8425 (m) cc_final: 0.7747 (m) REVERT: G 1157 GLU cc_start: 0.9060 (mp0) cc_final: 0.8639 (mp0) REVERT: G 1183 GLU cc_start: 0.8817 (pm20) cc_final: 0.8515 (pm20) REVERT: G 1608 MET cc_start: 0.8389 (mtp) cc_final: 0.8153 (mtp) REVERT: G 2120 MET cc_start: 0.9103 (ttm) cc_final: 0.8475 (mtp) REVERT: G 2170 MET cc_start: 0.8148 (tpt) cc_final: 0.7771 (tpp) REVERT: G 2209 GLU cc_start: 0.8403 (tm-30) cc_final: 0.8096 (tm-30) REVERT: G 3673 MET cc_start: 0.9131 (ttp) cc_final: 0.8629 (ttp) REVERT: G 3778 MET cc_start: 0.8896 (ppp) cc_final: 0.8511 (ppp) REVERT: G 3782 MET cc_start: 0.8583 (mmm) cc_final: 0.8324 (mtt) REVERT: G 3843 ASP cc_start: 0.8634 (t0) cc_final: 0.8426 (t0) REVERT: G 3875 MET cc_start: 0.8048 (mmm) cc_final: 0.6478 (mmm) REVERT: G 4019 LEU cc_start: 0.9443 (tp) cc_final: 0.9206 (tp) REVERT: G 4056 GLU cc_start: 0.9154 (tt0) cc_final: 0.8829 (tp30) REVERT: G 4057 MET cc_start: 0.9166 (tpp) cc_final: 0.8384 (tpp) REVERT: G 4095 LYS cc_start: 0.9435 (ttpt) cc_final: 0.8990 (pptt) REVERT: G 4097 MET cc_start: 0.7141 (mmp) cc_final: 0.6221 (mmp) REVERT: G 4143 VAL cc_start: 0.9434 (t) cc_final: 0.9219 (p) REVERT: G 4146 LEU cc_start: 0.9472 (tt) cc_final: 0.9070 (pp) REVERT: G 4162 ASN cc_start: 0.9046 (m110) cc_final: 0.8832 (m110) REVERT: G 4630 TYR cc_start: 0.7591 (t80) cc_final: 0.7327 (t80) REVERT: G 4769 MET cc_start: 0.4697 (ppp) cc_final: 0.4142 (ppp) REVERT: G 4796 MET cc_start: 0.8814 (mmm) cc_final: 0.8469 (mmm) REVERT: G 4942 GLU cc_start: 0.8206 (tm-30) cc_final: 0.7960 (tm-30) REVERT: G 4952 GLU cc_start: 0.8542 (tm-30) cc_final: 0.7977 (tm-30) REVERT: G 4954 MET cc_start: 0.8610 (tmm) cc_final: 0.8341 (tmm) REVERT: G 4989 MET cc_start: 0.8034 (tmm) cc_final: 0.7476 (tmm) REVERT: G 5020 ASP cc_start: 0.8509 (m-30) cc_final: 0.8205 (m-30) REVERT: I 334 MET cc_start: 0.6667 (mtp) cc_final: 0.6384 (mtt) REVERT: I 1157 GLU cc_start: 0.9230 (mp0) cc_final: 0.8833 (mp0) REVERT: I 1183 GLU cc_start: 0.8892 (pm20) cc_final: 0.8644 (pm20) REVERT: I 1608 MET cc_start: 0.8321 (mtp) cc_final: 0.8111 (mtp) REVERT: I 2120 MET cc_start: 0.9013 (ttm) cc_final: 0.8479 (mtp) REVERT: I 2209 GLU cc_start: 0.8570 (tm-30) cc_final: 0.8072 (tm-30) REVERT: I 2349 ASN cc_start: 0.8749 (m110) cc_final: 0.8206 (t0) REVERT: I 2457 LEU cc_start: 0.9382 (mt) cc_final: 0.9119 (tt) REVERT: I 3673 MET cc_start: 0.9149 (ttp) cc_final: 0.8700 (ttp) REVERT: I 3782 MET cc_start: 0.8681 (mmm) cc_final: 0.8460 (mmm) REVERT: I 3843 ASP cc_start: 0.8592 (t0) cc_final: 0.8356 (t0) REVERT: I 3875 MET cc_start: 0.8027 (mmm) cc_final: 0.6947 (mmm) REVERT: I 3950 ASN cc_start: 0.9104 (t0) cc_final: 0.8796 (p0) REVERT: I 4001 MET cc_start: 0.9225 (mmt) cc_final: 0.8557 (tpp) REVERT: I 4019 LEU cc_start: 0.9320 (tp) cc_final: 0.8939 (tp) REVERT: I 4050 GLU cc_start: 0.9201 (tt0) cc_final: 0.8950 (mm-30) REVERT: I 4056 GLU cc_start: 0.9309 (tt0) cc_final: 0.8974 (tp30) REVERT: I 4057 MET cc_start: 0.9409 (mtm) cc_final: 0.8412 (mtp) REVERT: I 4064 MET cc_start: 0.8900 (mtm) cc_final: 0.7949 (mpp) REVERT: I 4095 LYS cc_start: 0.9442 (ttpt) cc_final: 0.9082 (pptt) REVERT: I 4146 LEU cc_start: 0.9357 (tt) cc_final: 0.9099 (pp) REVERT: I 4162 ASN cc_start: 0.9012 (m110) cc_final: 0.8735 (m110) REVERT: I 4184 MET cc_start: 0.8602 (ppp) cc_final: 0.8278 (ppp) REVERT: I 4630 TYR cc_start: 0.7651 (t80) cc_final: 0.7386 (t80) REVERT: I 4769 MET cc_start: 0.4796 (ppp) cc_final: 0.4304 (ppp) REVERT: I 4796 MET cc_start: 0.8941 (mmm) cc_final: 0.8512 (mmm) REVERT: I 4879 MET cc_start: 0.9014 (mmp) cc_final: 0.8609 (mmp) REVERT: I 4952 GLU cc_start: 0.8469 (tm-30) cc_final: 0.7869 (tm-30) REVERT: I 4954 MET cc_start: 0.8514 (tmm) cc_final: 0.8254 (tmm) REVERT: I 4989 MET cc_start: 0.8309 (tmm) cc_final: 0.7607 (tmm) REVERT: I 4996 ILE cc_start: 0.9062 (mm) cc_final: 0.8825 (mm) REVERT: I 5020 ASP cc_start: 0.8484 (m-30) cc_final: 0.8130 (m-30) REVERT: I 5036 LEU cc_start: 0.8954 (tp) cc_final: 0.8262 (tp) REVERT: E 116 MET cc_start: 0.9039 (mtm) cc_final: 0.8815 (mtp) REVERT: E 210 GLU cc_start: 0.9361 (tp30) cc_final: 0.9133 (tp30) REVERT: E 334 MET cc_start: 0.6785 (mmm) cc_final: 0.6249 (mtt) REVERT: E 1608 MET cc_start: 0.8111 (mtp) cc_final: 0.7841 (mtp) REVERT: E 2116 LEU cc_start: 0.9621 (tp) cc_final: 0.9280 (tp) REVERT: E 2120 MET cc_start: 0.9045 (mtp) cc_final: 0.8517 (mtp) REVERT: E 2209 GLU cc_start: 0.8199 (tm-30) cc_final: 0.7852 (tm-30) REVERT: E 2211 MET cc_start: 0.9095 (tmm) cc_final: 0.8781 (tmm) REVERT: E 2467 VAL cc_start: 0.9314 (t) cc_final: 0.9056 (p) REVERT: E 3673 MET cc_start: 0.8983 (ttp) cc_final: 0.8495 (ttp) REVERT: E 3778 MET cc_start: 0.8761 (ppp) cc_final: 0.8415 (ppp) REVERT: E 3843 ASP cc_start: 0.8374 (t0) cc_final: 0.8056 (t0) REVERT: E 3875 MET cc_start: 0.8309 (mmm) cc_final: 0.7732 (mmm) REVERT: E 3916 ILE cc_start: 0.9312 (pt) cc_final: 0.8941 (mt) REVERT: E 3950 ASN cc_start: 0.8989 (t0) cc_final: 0.8783 (p0) REVERT: E 4019 LEU cc_start: 0.9259 (tp) cc_final: 0.8921 (tp) REVERT: E 4050 GLU cc_start: 0.9220 (tt0) cc_final: 0.8868 (mm-30) REVERT: E 4056 GLU cc_start: 0.9095 (tt0) cc_final: 0.8862 (tp30) REVERT: E 4057 MET cc_start: 0.9212 (mtm) cc_final: 0.8457 (mtp) REVERT: E 4064 MET cc_start: 0.8706 (mtp) cc_final: 0.8087 (mpp) REVERT: E 4075 GLU cc_start: 0.8747 (pm20) cc_final: 0.7967 (mm-30) REVERT: E 4095 LYS cc_start: 0.9471 (ttpt) cc_final: 0.9072 (pptt) REVERT: E 4162 ASN cc_start: 0.8964 (m110) cc_final: 0.8754 (m110) REVERT: E 4184 MET cc_start: 0.8603 (ppp) cc_final: 0.8170 (ppp) REVERT: E 4639 MET cc_start: 0.8179 (ptp) cc_final: 0.7962 (ptp) REVERT: E 4769 MET cc_start: 0.4806 (ppp) cc_final: 0.4223 (ppp) REVERT: E 4796 MET cc_start: 0.8863 (mmm) cc_final: 0.8537 (tpt) REVERT: E 4952 GLU cc_start: 0.8613 (tm-30) cc_final: 0.8036 (tm-30) REVERT: E 4954 MET cc_start: 0.8566 (tmm) cc_final: 0.8163 (tmm) REVERT: E 4989 MET cc_start: 0.7571 (tmm) cc_final: 0.7184 (tmm) REVERT: E 5020 ASP cc_start: 0.8444 (m-30) cc_final: 0.8099 (m-30) REVERT: E 5036 LEU cc_start: 0.8882 (tp) cc_final: 0.8291 (tp) outliers start: 3 outliers final: 0 residues processed: 1152 average time/residue: 0.9413 time to fit residues: 1971.4738 Evaluate side-chains 899 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 899 time to evaluate : 9.022 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 33 optimal weight: 10.0000 chunk 9 optimal weight: 3.9990 chunk 29 optimal weight: 1.9990 chunk 4 optimal weight: 0.8980 chunk 8 optimal weight: 2.9990 chunk 31 optimal weight: 5.9990 chunk 13 optimal weight: 10.0000 chunk 32 optimal weight: 8.9990 chunk 5 optimal weight: 4.9990 chunk 27 optimal weight: 5.9990 chunk 1 optimal weight: 9.9990 overall best weight: 2.9788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 70 GLN J 70 GLN ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 597 HIS ** B 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1693 GLN ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1776 HIS B1972 ASN ** B3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4102 GLN ** B4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4805 ASN ** B4983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 98 HIS ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1688 HIS ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1776 HIS G1972 ASN ** G2173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G2260 ASN G3643 ASN ** G3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4054 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4691 GLN ** G4805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4886 HIS ** G4983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 597 HIS I 877 ASN ** I 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1693 GLN ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1776 HIS I1972 ASN I2125 HIS I3643 ASN ** I3850 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4054 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I4886 HIS ** I4983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 383 HIS ** E 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1776 HIS E1972 ASN ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2441 HIS ** E3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4054 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E4886 HIS ** E4983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8013 moved from start: 0.5356 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 123720 Z= 0.222 Angle : 0.672 11.668 168736 Z= 0.335 Chirality : 0.040 0.290 19720 Planarity : 0.004 0.078 22200 Dihedral : 6.032 56.514 18292 Min Nonbonded Distance : 2.011 Molprobity Statistics. All-atom Clashscore : 14.68 Ramachandran Plot: Outliers : 0.14 % Allowed : 11.90 % Favored : 87.96 % Rotamer: Outliers : 0.02 % Allowed : 0.39 % Favored : 99.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 1.83 % Twisted General : 0.18 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.61 (0.07), residues: 13356 helix: 0.47 (0.07), residues: 5988 sheet: -2.06 (0.14), residues: 1220 loop : -2.50 (0.08), residues: 6148 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.037 0.002 TRP I3661 HIS 0.014 0.001 HIS I4156 PHE 0.024 0.002 PHE E4141 TYR 0.034 0.002 TYR E1711 ARG 0.008 0.000 ARG I1661 ********************** 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 1074 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 1072 time to evaluate : 8.969 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: F 73 LYS cc_start: 0.9399 (tttm) cc_final: 0.8907 (mttp) REVERT: F 106 LEU cc_start: 0.9176 (mt) cc_final: 0.8918 (pt) REVERT: A 73 LYS cc_start: 0.9423 (tttm) cc_final: 0.8926 (mttp) REVERT: A 106 LEU cc_start: 0.9147 (mt) cc_final: 0.8900 (pt) REVERT: H 34 LYS cc_start: 0.8335 (mmtt) cc_final: 0.7811 (mptt) REVERT: H 44 LYS cc_start: 0.9323 (mmmm) cc_final: 0.8867 (mmtm) REVERT: H 73 LYS cc_start: 0.9367 (tttm) cc_final: 0.8874 (mtmm) REVERT: J 44 LYS cc_start: 0.9318 (mmmm) cc_final: 0.8872 (mmtm) REVERT: J 73 LYS cc_start: 0.9429 (tttm) cc_final: 0.8878 (mttp) REVERT: J 106 LEU cc_start: 0.9148 (mt) cc_final: 0.8901 (pt) REVERT: B 334 MET cc_start: 0.7023 (mmm) cc_final: 0.6567 (mtt) REVERT: B 961 MET cc_start: 0.2077 (tpp) cc_final: 0.1871 (tpp) REVERT: B 1151 CYS cc_start: 0.8327 (m) cc_final: 0.7729 (m) REVERT: B 1157 GLU cc_start: 0.9024 (mp0) cc_final: 0.8527 (mp0) REVERT: B 1608 MET cc_start: 0.8400 (mtp) cc_final: 0.8022 (mtp) REVERT: B 1733 GLU cc_start: 0.8839 (mm-30) cc_final: 0.8475 (mp0) REVERT: B 2120 MET cc_start: 0.9055 (ttm) cc_final: 0.8635 (mtp) REVERT: B 2228 MET cc_start: 0.7954 (tpp) cc_final: 0.7565 (tpt) REVERT: B 3758 MET cc_start: 0.8815 (tpp) cc_final: 0.8433 (tpp) REVERT: B 3843 ASP cc_start: 0.8540 (t0) cc_final: 0.8324 (t0) REVERT: B 4056 GLU cc_start: 0.9187 (tt0) cc_final: 0.8904 (tp30) REVERT: B 4057 MET cc_start: 0.9088 (tpp) cc_final: 0.8452 (tpp) REVERT: B 4064 MET cc_start: 0.8891 (mtm) cc_final: 0.7917 (mpp) REVERT: B 4095 LYS cc_start: 0.9306 (ttpt) cc_final: 0.8992 (pptt) REVERT: B 4146 LEU cc_start: 0.9564 (tt) cc_final: 0.9224 (pp) REVERT: B 4162 ASN cc_start: 0.9145 (m110) cc_final: 0.8886 (m110) REVERT: B 4184 MET cc_start: 0.8658 (ppp) cc_final: 0.8435 (ppp) REVERT: B 4769 MET cc_start: 0.4316 (ppp) cc_final: 0.3834 (tmm) REVERT: B 4796 MET cc_start: 0.8714 (mmm) cc_final: 0.8414 (mmm) REVERT: B 4807 PHE cc_start: 0.7612 (m-80) cc_final: 0.7277 (m-10) REVERT: B 4874 MET cc_start: 0.8593 (mmm) cc_final: 0.8079 (mmm) REVERT: B 4952 GLU cc_start: 0.8548 (tm-30) cc_final: 0.8073 (tm-30) REVERT: B 4989 MET cc_start: 0.8287 (tmm) cc_final: 0.7708 (tmm) REVERT: B 5020 ASP cc_start: 0.8454 (m-30) cc_final: 0.8149 (m-30) REVERT: B 5036 LEU cc_start: 0.8815 (tp) cc_final: 0.8039 (tp) REVERT: G 116 MET cc_start: 0.9207 (mtm) cc_final: 0.8884 (mtp) REVERT: G 224 HIS cc_start: 0.7081 (t70) cc_final: 0.6799 (t-170) REVERT: G 334 MET cc_start: 0.5917 (mtt) cc_final: 0.5591 (mmt) REVERT: G 517 GLU cc_start: 0.9054 (mp0) cc_final: 0.8684 (pm20) REVERT: G 757 PHE cc_start: 0.7587 (m-80) cc_final: 0.7376 (m-10) REVERT: G 1157 GLU cc_start: 0.9078 (mp0) cc_final: 0.8687 (mp0) REVERT: G 1608 MET cc_start: 0.8427 (mtp) cc_final: 0.8177 (mtp) REVERT: G 2120 MET cc_start: 0.9123 (ttm) cc_final: 0.8494 (mtp) REVERT: G 2170 MET cc_start: 0.8213 (tpt) cc_final: 0.7858 (tpp) REVERT: G 2209 GLU cc_start: 0.8528 (tm-30) cc_final: 0.8162 (tm-30) REVERT: G 2228 MET cc_start: 0.7866 (tpp) cc_final: 0.7443 (tpp) REVERT: G 2337 PHE cc_start: 0.8422 (m-80) cc_final: 0.8150 (m-80) REVERT: G 3673 MET cc_start: 0.9175 (ttp) cc_final: 0.8713 (ttp) REVERT: G 3778 MET cc_start: 0.8969 (ppp) cc_final: 0.8768 (ppp) REVERT: G 3843 ASP cc_start: 0.8695 (t0) cc_final: 0.8431 (t0) REVERT: G 3848 GLU cc_start: 0.9089 (mp0) cc_final: 0.8821 (mp0) REVERT: G 3875 MET cc_start: 0.8229 (mmm) cc_final: 0.7083 (mmm) REVERT: G 4019 LEU cc_start: 0.9439 (tp) cc_final: 0.9228 (tp) REVERT: G 4056 GLU cc_start: 0.9142 (tt0) cc_final: 0.8854 (tp30) REVERT: G 4057 MET cc_start: 0.9147 (tpp) cc_final: 0.8380 (tpp) REVERT: G 4095 LYS cc_start: 0.9391 (ttpt) cc_final: 0.9010 (pptt) REVERT: G 4146 LEU cc_start: 0.9497 (tt) cc_final: 0.9062 (pp) REVERT: G 4769 MET cc_start: 0.4520 (ppp) cc_final: 0.3956 (ppp) REVERT: G 4796 MET cc_start: 0.8828 (mmm) cc_final: 0.8441 (mmm) REVERT: G 4839 MET cc_start: 0.8580 (tpp) cc_final: 0.8363 (tpp) REVERT: G 4942 GLU cc_start: 0.8246 (tm-30) cc_final: 0.8010 (tm-30) REVERT: G 4952 GLU cc_start: 0.8584 (tm-30) cc_final: 0.8031 (tm-30) REVERT: G 4954 MET cc_start: 0.8624 (tmm) cc_final: 0.8368 (tmm) REVERT: G 4989 MET cc_start: 0.8110 (tmm) cc_final: 0.7561 (tmm) REVERT: G 5020 ASP cc_start: 0.8549 (m-30) cc_final: 0.8284 (m-30) REVERT: I 1157 GLU cc_start: 0.9187 (mp0) cc_final: 0.8812 (mp0) REVERT: I 1183 GLU cc_start: 0.8934 (pm20) cc_final: 0.8665 (pm20) REVERT: I 1608 MET cc_start: 0.8347 (mtp) cc_final: 0.8118 (mtp) REVERT: I 2116 LEU cc_start: 0.9584 (tp) cc_final: 0.9383 (tp) REVERT: I 2120 MET cc_start: 0.9045 (ttm) cc_final: 0.8507 (mtp) REVERT: I 2203 MET cc_start: 0.8956 (ptp) cc_final: 0.8674 (ppp) REVERT: I 2209 GLU cc_start: 0.8622 (tm-30) cc_final: 0.8145 (tm-30) REVERT: I 2228 MET cc_start: 0.8424 (tpt) cc_final: 0.7884 (tpt) REVERT: I 2457 LEU cc_start: 0.9409 (mt) cc_final: 0.9138 (tt) REVERT: I 2467 VAL cc_start: 0.9242 (t) cc_final: 0.8919 (p) REVERT: I 3673 MET cc_start: 0.9168 (ttp) cc_final: 0.8743 (ttp) REVERT: I 3843 ASP cc_start: 0.8515 (t0) cc_final: 0.8246 (t0) REVERT: I 3848 GLU cc_start: 0.9076 (mp0) cc_final: 0.8767 (mp0) REVERT: I 3875 MET cc_start: 0.8135 (mmm) cc_final: 0.7155 (mmm) REVERT: I 3968 TYR cc_start: 0.8956 (m-80) cc_final: 0.8707 (m-80) REVERT: I 4050 GLU cc_start: 0.9181 (tt0) cc_final: 0.8917 (mm-30) REVERT: I 4056 GLU cc_start: 0.9297 (tt0) cc_final: 0.8994 (tp30) REVERT: I 4057 MET cc_start: 0.9425 (mtm) cc_final: 0.8546 (mtp) REVERT: I 4064 MET cc_start: 0.8886 (mtm) cc_final: 0.7934 (mpp) REVERT: I 4075 GLU cc_start: 0.8727 (pm20) cc_final: 0.7908 (mm-30) REVERT: I 4095 LYS cc_start: 0.9440 (ttpt) cc_final: 0.9076 (pptt) REVERT: I 4097 MET cc_start: 0.7275 (mmp) cc_final: 0.7070 (mmp) REVERT: I 4146 LEU cc_start: 0.9340 (tt) cc_final: 0.9038 (pp) REVERT: I 4162 ASN cc_start: 0.9069 (m110) cc_final: 0.8835 (m110) REVERT: I 4184 MET cc_start: 0.8588 (ppp) cc_final: 0.8250 (ppp) REVERT: I 4630 TYR cc_start: 0.7680 (t80) cc_final: 0.7459 (t80) REVERT: I 4769 MET cc_start: 0.4784 (ppp) cc_final: 0.4235 (ppp) REVERT: I 4796 MET cc_start: 0.8919 (mmm) cc_final: 0.8610 (mmm) REVERT: I 4876 CYS cc_start: 0.8283 (m) cc_final: 0.8078 (m) REVERT: I 4952 GLU cc_start: 0.8537 (tm-30) cc_final: 0.8034 (tm-30) REVERT: I 4954 MET cc_start: 0.8513 (tmm) cc_final: 0.8272 (tmm) REVERT: I 4989 MET cc_start: 0.8340 (tmm) cc_final: 0.7660 (tmm) REVERT: I 4996 ILE cc_start: 0.9130 (mm) cc_final: 0.8921 (mm) REVERT: I 5016 GLU cc_start: 0.8608 (mt-10) cc_final: 0.8247 (mt-10) REVERT: I 5020 ASP cc_start: 0.8518 (m-30) cc_final: 0.8194 (m-30) REVERT: E 334 MET cc_start: 0.6881 (mmm) cc_final: 0.6434 (mtt) REVERT: E 1608 MET cc_start: 0.8139 (mtp) cc_final: 0.7839 (mtp) REVERT: E 2116 LEU cc_start: 0.9645 (tp) cc_final: 0.9288 (tp) REVERT: E 2120 MET cc_start: 0.9087 (mtp) cc_final: 0.8547 (mtp) REVERT: E 2155 LEU cc_start: 0.9493 (pp) cc_final: 0.9143 (tp) REVERT: E 2209 GLU cc_start: 0.8276 (tm-30) cc_final: 0.7925 (tm-30) REVERT: E 2211 MET cc_start: 0.9095 (tmm) cc_final: 0.8766 (tmm) REVERT: E 2228 MET cc_start: 0.8252 (tpt) cc_final: 0.7714 (tpt) REVERT: E 2467 VAL cc_start: 0.9258 (t) cc_final: 0.8931 (p) REVERT: E 3673 MET cc_start: 0.8997 (ttp) cc_final: 0.8549 (ttp) REVERT: E 3875 MET cc_start: 0.8344 (mmm) cc_final: 0.7683 (mmm) REVERT: E 3916 ILE cc_start: 0.9326 (pt) cc_final: 0.8980 (mt) REVERT: E 4050 GLU cc_start: 0.9203 (tt0) cc_final: 0.8859 (mm-30) REVERT: E 4057 MET cc_start: 0.9246 (mtm) cc_final: 0.8544 (mtp) REVERT: E 4064 MET cc_start: 0.8826 (mtp) cc_final: 0.8198 (mpp) REVERT: E 4095 LYS cc_start: 0.9474 (ttpt) cc_final: 0.9085 (pptt) REVERT: E 4184 MET cc_start: 0.8626 (ppp) cc_final: 0.8162 (ppp) REVERT: E 4639 MET cc_start: 0.8316 (ptp) cc_final: 0.8054 (ptp) REVERT: E 4769 MET cc_start: 0.4799 (ppp) cc_final: 0.4227 (ppp) REVERT: E 4952 GLU cc_start: 0.8617 (tm-30) cc_final: 0.8078 (tm-30) REVERT: E 4954 MET cc_start: 0.8545 (tmm) cc_final: 0.8183 (tmm) REVERT: E 4989 MET cc_start: 0.7676 (tmm) cc_final: 0.7295 (tmm) REVERT: E 5016 GLU cc_start: 0.8400 (mt-10) cc_final: 0.8131 (mt-10) REVERT: E 5020 ASP cc_start: 0.8475 (m-30) cc_final: 0.8155 (m-30) outliers start: 2 outliers final: 0 residues processed: 1074 average time/residue: 0.9667 time to fit residues: 1892.9384 Evaluate side-chains 855 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 855 time to evaluate : 8.974 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 22 optimal weight: 6.9990 chunk 36 optimal weight: 6.9990 chunk 21 optimal weight: 40.0000 chunk 27 optimal weight: 4.9990 chunk 1 optimal weight: 5.9990 chunk 25 optimal weight: 4.9990 chunk 24 optimal weight: 4.9990 chunk 23 optimal weight: 6.9990 chunk 15 optimal weight: 8.9990 chunk 14 optimal weight: 0.8980 chunk 39 optimal weight: 2.9990 overall best weight: 3.7788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 70 GLN ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 460 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1693 GLN ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1776 HIS B1972 ASN B2260 ASN ** B3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4201 ASN ** B4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 98 HIS ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 460 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1688 HIS ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1776 HIS G1972 ASN ** G2173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G3643 ASN ** G3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G4805 ASN ** G4812 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G4886 HIS ** G4983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 877 ASN ** I 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1693 GLN ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1776 HIS I1972 ASN I3643 ASN ** I3850 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4805 ASN I4886 HIS ** I4983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 624 ASN ** E1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1776 HIS E1972 ASN ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2260 ASN E2441 HIS ** E3766 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E4886 HIS ** E4983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3637 r_free = 0.3637 target = 0.081639 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3208 r_free = 0.3208 target = 0.062671 restraints weight = 688405.795| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 27)----------------| | r_work = 0.3156 r_free = 0.3156 target = 0.061210 restraints weight = 543499.774| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 28)----------------| | r_work = 0.3165 r_free = 0.3165 target = 0.061523 restraints weight = 435455.369| |-----------------------------------------------------------------------------| r_work (final): 0.3134 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8058 moved from start: 0.5517 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.073 123720 Z= 0.256 Angle : 0.691 18.402 168736 Z= 0.345 Chirality : 0.041 0.285 19720 Planarity : 0.005 0.079 22200 Dihedral : 6.064 55.590 18292 Min Nonbonded Distance : 2.034 Molprobity Statistics. All-atom Clashscore : 15.16 Ramachandran Plot: Outliers : 0.13 % Allowed : 11.73 % Favored : 88.14 % Rotamer: Outliers : 0.01 % Allowed : 0.42 % Favored : 99.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 1.83 % Twisted General : 0.18 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.61 (0.07), residues: 13356 helix: 0.47 (0.07), residues: 5972 sheet: -2.08 (0.15), residues: 1192 loop : -2.49 (0.08), residues: 6192 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.002 TRP I3661 HIS 0.011 0.001 HIS E 113 PHE 0.027 0.002 PHE B1836 TYR 0.031 0.002 TYR E1711 ARG 0.008 0.000 ARG G4042 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 30283.17 seconds wall clock time: 526 minutes 16.70 seconds (31576.70 seconds total)