Starting phenix.real_space_refine on Thu Mar 14 13:38:24 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5ta3_8377/03_2024/5ta3_8377_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5ta3_8377/03_2024/5ta3_8377.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.4 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5ta3_8377/03_2024/5ta3_8377.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5ta3_8377/03_2024/5ta3_8377.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5ta3_8377/03_2024/5ta3_8377_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5ta3_8377/03_2024/5ta3_8377_updated.pdb" } resolution = 4.4 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.000 sd= 0.003 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Anisotropic ADP refinement not supported. Converting 76 atoms to isotropic. Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 7 Type Number sf(0) Gaussians Ca 4 9.91 5 Zn 4 6.06 5 P 12 5.49 5 S 644 5.16 5 C 76880 2.51 5 N 21524 2.21 5 O 22388 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "B ARG 76": "NH1" <-> "NH2" Residue "B ARG 178": "NH1" <-> "NH2" Residue "B ARG 266": "NH1" <-> "NH2" Residue "B ARG 426": "NH1" <-> "NH2" Residue "B PHE 478": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 553": "NH1" <-> "NH2" Residue "B ARG 1271": "NH1" <-> "NH2" Residue "B ARG 1594": "NH1" <-> "NH2" Residue "B ARG 1607": "NH1" <-> "NH2" Residue "B ARG 1656": "NH1" <-> "NH2" Residue "B ARG 1725": "NH1" <-> "NH2" Residue "B ARG 1743": "NH1" <-> "NH2" Residue "B ARG 1797": "NH1" <-> "NH2" Residue "B ARG 1827": "NH1" <-> "NH2" Residue "B ARG 1996": "NH1" <-> "NH2" Residue "B ARG 2140": "NH1" <-> "NH2" Residue "B ARG 2355": "NH1" <-> "NH2" Residue "B ARG 2452": "NH1" <-> "NH2" Residue "B ARG 3648": "NH1" <-> "NH2" Residue "B ARG 3886": "NH1" <-> "NH2" Residue "B ARG 3904": "NH1" <-> "NH2" Residue "B ARG 3949": "NH1" <-> "NH2" Residue "B ARG 3984": "NH1" <-> "NH2" Residue "B ARG 4042": "NH1" <-> "NH2" Residue "B ARG 4137": "NH1" <-> "NH2" Residue "B ARG 4159": "NH1" <-> "NH2" Residue "B ARG 4175": "NH1" <-> "NH2" Residue "B ARG 4192": "NH1" <-> "NH2" Residue "B ARG 4548": "NH1" <-> "NH2" Residue "B ARG 4557": "NH1" <-> "NH2" Residue "B ARG 4563": "NH1" <-> "NH2" Residue "B ARG 4673": "NH1" <-> "NH2" Residue "B ARG 4703": "NH1" <-> "NH2" Residue "B ARG 4722": "NH1" <-> "NH2" Residue "B ARG 4734": "NH1" <-> "NH2" Residue "B ARG 4736": "NH1" <-> "NH2" Residue "B ARG 4824": "NH1" <-> "NH2" Residue "B ARG 4860": "NH1" <-> "NH2" Residue "B ARG 4892": "NH1" <-> "NH2" Residue "B ARG 4913": "NH1" <-> "NH2" Residue "B 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 PHE 478": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 553": "NH1" <-> "NH2" Residue "G ARG 1271": "NH1" <-> "NH2" Residue "G ARG 1594": "NH1" <-> "NH2" Residue "G ARG 1607": "NH1" <-> "NH2" Residue "G ARG 1656": "NH1" <-> "NH2" Residue "G ARG 1725": "NH1" <-> "NH2" Residue "G ARG 1743": "NH1" <-> "NH2" Residue "G ARG 1797": "NH1" <-> "NH2" Residue "G ARG 1827": "NH1" <-> "NH2" Residue "G ARG 1996": "NH1" <-> "NH2" Residue "G ARG 2140": "NH1" <-> "NH2" Residue "G ARG 2355": "NH1" <-> "NH2" Residue "G ARG 2452": "NH1" <-> "NH2" Residue "G ARG 3648": "NH1" <-> "NH2" Residue "G ARG 3886": "NH1" <-> "NH2" Residue "G ARG 3904": "NH1" <-> "NH2" Residue "G ARG 3949": "NH1" <-> "NH2" Residue "G ARG 3984": "NH1" <-> "NH2" Residue "G ARG 4042": "NH1" <-> "NH2" Residue "G ARG 4137": "NH1" <-> "NH2" Residue "G ARG 4159": "NH1" <-> "NH2" Residue "G ARG 4175": "NH1" <-> "NH2" Residue "G ARG 4192": "NH1" <-> "NH2" Residue "G ARG 4548": "NH1" <-> "NH2" Residue "G ARG 4557": "NH1" <-> "NH2" Residue "G ARG 4563": "NH1" <-> "NH2" Residue "G ARG 4673": "NH1" <-> "NH2" Residue "G ARG 4703": "NH1" <-> "NH2" Residue "G ARG 4722": "NH1" <-> "NH2" Residue "G ARG 4734": "NH1" <-> "NH2" Residue "G ARG 4736": "NH1" <-> "NH2" Residue "G ARG 4824": "NH1" <-> "NH2" Residue "G ARG 4860": "NH1" <-> "NH2" Residue "G ARG 4892": "NH1" <-> "NH2" Residue "G ARG 4913": "NH1" <-> "NH2" Residue "G 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 PHE 478": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 553": "NH1" <-> "NH2" Residue "I ARG 1271": "NH1" <-> "NH2" Residue "I ARG 1594": "NH1" <-> "NH2" Residue "I ARG 1607": "NH1" <-> "NH2" Residue "I ARG 1656": "NH1" <-> "NH2" Residue "I ARG 1725": "NH1" <-> "NH2" Residue "I ARG 1743": "NH1" <-> "NH2" Residue "I ARG 1797": "NH1" <-> "NH2" Residue "I ARG 1827": "NH1" <-> "NH2" Residue "I ARG 1996": "NH1" <-> "NH2" Residue "I ARG 2140": "NH1" <-> "NH2" Residue "I ARG 2355": "NH1" <-> "NH2" Residue "I ARG 2452": "NH1" <-> "NH2" Residue "I ARG 3648": "NH1" <-> "NH2" Residue "I ARG 3886": "NH1" <-> "NH2" Residue "I ARG 3904": "NH1" <-> "NH2" Residue "I ARG 3949": "NH1" <-> "NH2" Residue "I ARG 3984": "NH1" <-> "NH2" Residue "I ARG 4042": "NH1" <-> "NH2" Residue "I ARG 4137": "NH1" <-> "NH2" Residue "I ARG 4159": "NH1" <-> "NH2" Residue "I ARG 4175": "NH1" <-> "NH2" Residue "I ARG 4192": "NH1" <-> "NH2" Residue "I ARG 4548": "NH1" <-> "NH2" Residue "I ARG 4557": "NH1" <-> "NH2" Residue "I ARG 4563": "NH1" <-> "NH2" Residue "I ARG 4673": "NH1" <-> "NH2" Residue "I ARG 4703": "NH1" <-> "NH2" Residue "I ARG 4722": "NH1" <-> "NH2" Residue "I ARG 4734": "NH1" <-> "NH2" Residue "I ARG 4736": "NH1" <-> "NH2" Residue "I ARG 4824": "NH1" <-> "NH2" Residue "I ARG 4860": "NH1" <-> "NH2" Residue "I ARG 4892": "NH1" <-> "NH2" Residue "I ARG 4913": "NH1" <-> "NH2" Residue "I 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 PHE 478": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 553": "NH1" <-> "NH2" Residue "E ARG 1271": "NH1" <-> "NH2" Residue "E ARG 1594": "NH1" <-> "NH2" Residue "E ARG 1607": "NH1" <-> "NH2" Residue "E ARG 1656": "NH1" <-> "NH2" Residue "E ARG 1725": "NH1" <-> "NH2" Residue "E ARG 1743": "NH1" <-> "NH2" Residue "E ARG 1797": "NH1" <-> "NH2" Residue "E ARG 1827": "NH1" <-> "NH2" Residue "E ARG 1996": "NH1" <-> "NH2" Residue "E ARG 2140": "NH1" <-> "NH2" Residue "E ARG 2355": "NH1" <-> "NH2" Residue "E ARG 2452": "NH1" <-> "NH2" Residue "E ARG 3648": "NH1" <-> "NH2" Residue "E ARG 3886": "NH1" <-> "NH2" Residue "E ARG 3904": "NH1" <-> "NH2" Residue "E ARG 3949": "NH1" <-> "NH2" Residue "E ARG 3984": "NH1" <-> "NH2" Residue "E ARG 4042": "NH1" <-> "NH2" Residue "E ARG 4137": "NH1" <-> "NH2" Residue "E ARG 4159": "NH1" <-> "NH2" Residue "E ARG 4175": "NH1" <-> "NH2" Residue "E ARG 4192": "NH1" <-> "NH2" Residue "E ARG 4548": "NH1" <-> "NH2" Residue "E ARG 4557": "NH1" <-> "NH2" Residue "E ARG 4563": "NH1" <-> "NH2" Residue "E ARG 4673": "NH1" <-> "NH2" Residue "E ARG 4703": "NH1" <-> "NH2" Residue "E ARG 4722": "NH1" <-> "NH2" Residue "E ARG 4734": "NH1" <-> "NH2" Residue "E ARG 4736": "NH1" <-> "NH2" Residue "E ARG 4824": "NH1" <-> "NH2" Residue "E ARG 4860": "NH1" <-> "NH2" Residue "E ARG 4892": "NH1" <-> "NH2" Residue "E ARG 4913": "NH1" <-> "NH2" Residue "E TYR 4988": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 5017": "NH1" <-> "NH2" Residue "E ARG 5029": "NH1" <-> "NH2" Time to flip residues: 0.24s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 121456 Number of models: 1 Model: "" Number of chains: 12 Chain: "F" Number of atoms: 818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 818 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 7, 'TRANS': 99} Chain: "A" Number of atoms: 818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 818 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 7, 'TRANS': 99} Chain: "H" Number of atoms: 818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 818 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 7, 'TRANS': 99} Chain: "J" Number of atoms: 818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 818 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 7, 'TRANS': 99} Chain: "B" Number of atoms: 29499 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4194, 29499 Classifications: {'peptide': 4194} Incomplete info: {'truncation_to_alanine': 1272} Link IDs: {'PCIS': 1, 'PTRANS': 156, 'TRANS': 4036} Chain breaks: 26 Unresolved chain link angles: 5 Unresolved non-hydrogen bonds: 3079 Unresolved non-hydrogen angles: 4307 Unresolved non-hydrogen dihedrals: 1905 Unresolved non-hydrogen chiralities: 57 Planarities with less than four sites: {'GLN:plan1': 18, 'UNK:plan-1': 926, 'ASP:plan': 46, 'TYR:plan': 2, 'ASN:plan1': 16, 'TRP:plan': 3, 'HIS:plan': 7, 'PHE:plan': 4, 'GLU:plan': 83, 'ARG:plan': 34} Unresolved non-hydrogen planarities: 1786 Chain: "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 177.795 204.437 87.969 1.00120.30 S ATOM 32125 SG CYS B4961 178.196 204.421 89.937 1.00110.58 S ATOM 61599 SG CYS G4958 208.812 181.970 87.980 1.00127.25 S ATOM 61624 SG CYS G4961 208.422 181.990 89.950 1.00118.11 S ATOM 91098 SG CYS I4958 181.968 177.616 87.999 1.00127.70 S ATOM 91123 SG CYS I4961 181.990 178.003 89.970 1.00117.48 S ATOM A0FW5 SG CYS E4958 204.560 208.884 87.918 1.00128.62 S ATOM A0FWU SG CYS E4961 204.540 208.497 89.889 1.00118.44 S Time building chain proxies: 45.09, per 1000 atoms: 0.37 Number of scatterers: 121456 At special positions: 0 Unit cell: (387.795, 387.795, 207.075, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 7 Type Number sf(0) Zn 4 29.99 Ca 4 19.99 S 644 16.00 P 12 15.00 O 22388 8.00 N 21524 7.00 C 76880 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 32.89 Conformation dependent library (CDL) restraints added in 14.0 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN B5103 " pdb="ZN ZN B5103 " - pdb=" ND1 HIS B4983 " pdb="ZN ZN B5103 " - pdb=" NE2 HIS B4978 " pdb="ZN ZN B5103 " - pdb=" SG CYS B4958 " pdb="ZN ZN B5103 " - pdb=" SG CYS B4961 " pdb=" ZN E5103 " pdb="ZN ZN E5103 " - pdb=" ND1 HIS E4983 " pdb="ZN ZN E5103 " - pdb=" NE2 HIS E4978 " pdb="ZN ZN E5103 " - pdb=" SG CYS E4958 " pdb="ZN ZN E5103 " - pdb=" SG CYS E4961 " pdb=" ZN G5103 " pdb="ZN ZN G5103 " - pdb=" ND1 HIS G4983 " pdb="ZN ZN G5103 " - pdb=" NE2 HIS G4978 " pdb="ZN ZN G5103 " - pdb=" SG CYS G4958 " pdb="ZN ZN G5103 " - pdb=" SG CYS G4961 " pdb=" ZN I5103 " pdb="ZN ZN I5103 " - pdb=" ND1 HIS I4983 " pdb="ZN ZN I5103 " - pdb=" NE2 HIS I4978 " pdb="ZN ZN I5103 " - pdb=" SG CYS I4958 " pdb="ZN ZN I5103 " - pdb=" SG CYS I4961 " Number of angles added : 8 26712 Ramachandran restraints generated. 13356 Oldfield, 0 Emsley, 13356 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 32568 Finding SS restraints... Warning!!! ksdssp method is not applicable for structures that cannot fit in PDB format. Switching to from_ca. running find_ss_from_ca liberal... Secondary structure from input PDB file: 492 helices and 76 sheets defined 54.7% alpha, 8.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 30.09 Creating SS restraints... Processing helix chain 'F' and resid 38 through 43 removed outlier: 3.964A pdb=" N ARG F 42 " --> pdb=" O SER F 38 " (cutoff:3.500A) Processing helix chain 'F' and resid 56 through 67 removed outlier: 3.916A pdb=" N MET F 66 " --> pdb=" O GLY F 62 " (cutoff:3.500A) removed outlier: 5.392A 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: 3.963A pdb=" N ARG A 42 " --> pdb=" O SER A 38 " (cutoff:3.500A) Processing helix chain 'A' and resid 56 through 67 removed outlier: 3.916A pdb=" N MET A 66 " --> pdb=" O GLY A 62 " (cutoff:3.500A) removed outlier: 5.392A pdb=" N SER A 67 " --> pdb=" O ALA A 63 " (cutoff:3.500A) Processing helix chain 'A' and resid 77 through 82 removed outlier: 3.812A pdb=" N ALA A 81 " --> pdb=" O THR A 77 " (cutoff:3.500A) Processing helix chain 'H' and resid 38 through 43 removed outlier: 3.964A pdb=" N ARG H 42 " --> pdb=" O SER H 38 " (cutoff:3.500A) Processing helix chain 'H' and resid 56 through 67 removed outlier: 3.917A pdb=" N MET H 66 " --> pdb=" O GLY H 62 " (cutoff:3.500A) removed outlier: 5.392A pdb=" N SER H 67 " --> pdb=" O ALA H 63 " (cutoff:3.500A) Processing helix chain 'H' and resid 77 through 82 removed outlier: 3.812A pdb=" N ALA H 81 " --> pdb=" O THR H 77 " (cutoff:3.500A) Processing helix chain 'J' and resid 38 through 43 removed outlier: 3.965A pdb=" N ARG J 42 " --> pdb=" O SER J 38 " (cutoff:3.500A) Processing helix chain 'J' and resid 56 through 67 removed outlier: 3.916A pdb=" N MET J 66 " --> pdb=" O GLY J 62 " (cutoff:3.500A) removed outlier: 5.391A pdb=" N SER J 67 " --> pdb=" O ALA J 63 " (cutoff:3.500A) Processing helix chain 'J' and resid 77 through 82 removed outlier: 3.812A pdb=" N ALA J 81 " --> pdb=" O THR J 77 " (cutoff:3.500A) Processing helix chain 'B' and resid 61 through 66 removed outlier: 4.276A pdb=" N CYS B 65 " --> pdb=" O ASP B 61 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N CYS B 66 " --> pdb=" O LEU B 62 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 61 through 66' Processing helix chain 'B' and resid 74 through 84 removed outlier: 3.669A pdb=" N ASN B 84 " --> pdb=" O GLU B 80 " (cutoff:3.500A) Processing helix chain 'B' and resid 249 through 256 removed outlier: 4.154A pdb=" N CYS B 253 " --> pdb=" O GLY B 249 " (cutoff:3.500A) removed outlier: 6.212A pdb=" N THR B 254 " --> pdb=" O GLY B 250 " (cutoff:3.500A) removed outlier: 4.704A pdb=" N HIS B 255 " --> pdb=" O ALA B 251 " (cutoff:3.500A) removed outlier: 5.080A 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: 6.156A pdb=" N THR B 312 " --> pdb=" O HIS B 308 " (cutoff:3.500A) removed outlier: 4.194A 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: 4.079A pdb=" N LEU B 369 " --> pdb=" O LYS B 365 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N VAL B 371 " --> pdb=" O LEU B 367 " (cutoff:3.500A) Processing helix chain 'B' and resid 395 through 422 removed outlier: 3.673A pdb=" N GLN B 399 " --> pdb=" O GLN B 395 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N ARG B 402 " --> pdb=" O SER B 398 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N MET B 403 " --> pdb=" O GLN B 399 " (cutoff:3.500A) removed outlier: 4.489A pdb=" N GLN B 413 " --> pdb=" O GLY B 409 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N PHE B 414 " --> pdb=" O LEU B 410 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N LYS B 416 " --> pdb=" O ASN B 412 " (cutoff:3.500A) removed outlier: 4.726A pdb=" N GLY B 417 " --> pdb=" O GLN B 413 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N PHE B 421 " --> pdb=" O GLY B 417 " (cutoff:3.500A) Processing helix chain 'B' and resid 437 through 453 removed outlier: 4.579A pdb=" N VAL B 441 " --> pdb=" O PRO B 437 " (cutoff:3.500A) Processing helix chain 'B' and resid 461 through 482 removed outlier: 3.708A pdb=" N SER B 466 " --> pdb=" O GLU B 462 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N ARG B 474 " --> pdb=" O SER B 470 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N PHE B 478 " --> pdb=" O ARG B 474 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N GLN B 479 " --> pdb=" O GLN B 475 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N GLU B 480 " --> pdb=" O SER B 476 " (cutoff:3.500A) removed outlier: 4.576A pdb=" N GLU B 481 " --> pdb=" O LEU B 477 " (cutoff:3.500A) removed outlier: 4.783A pdb=" N GLY B 482 " --> pdb=" O PHE B 478 " (cutoff:3.500A) Processing helix chain 'B' and resid 483 through 495 removed outlier: 4.394A pdb=" N VAL B 487 " --> pdb=" O MET B 483 " (cutoff:3.500A) Processing helix chain 'B' and resid 499 through 506 removed outlier: 6.049A pdb=" N PHE B 503 " --> pdb=" O THR B 499 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N ALA B 504 " --> pdb=" O ALA B 500 " (cutoff:3.500A) removed outlier: 4.721A pdb=" N GLU B 505 " --> pdb=" O ALA B 501 " (cutoff:3.500A) removed outlier: 4.845A pdb=" N TYR B 506 " --> pdb=" O HIS B 502 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 499 through 506' Processing helix chain 'B' and resid 508 through 531 removed outlier: 4.011A pdb=" N ALA B 512 " --> pdb=" O GLY B 508 " (cutoff:3.500A) removed outlier: 6.005A pdb=" N GLU B 513 " --> pdb=" O GLU B 509 " (cutoff:3.500A) removed outlier: 4.702A pdb=" N SER B 514 " --> pdb=" O GLU B 510 " (cutoff:3.500A) removed outlier: 4.796A pdb=" N LYS B 516 " --> pdb=" O ALA B 512 " (cutoff:3.500A) removed outlier: 5.345A pdb=" N GLU B 517 " --> pdb=" O GLU B 513 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ILE B 518 " --> pdb=" O SER B 514 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N TYR B 523 " --> pdb=" O VAL B 519 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N LEU B 529 " --> pdb=" O LEU B 525 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N ILE B 530 " --> pdb=" O LEU B 526 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N ARG B 531 " --> pdb=" O ALA B 527 " (cutoff:3.500A) Processing helix chain 'B' and resid 533 through 541 removed outlier: 4.403A pdb=" N CYS B 537 " --> pdb=" O ASN B 533 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N LEU B 539 " --> pdb=" O ALA B 535 " (cutoff:3.500A) removed outlier: 4.718A pdb=" N PHE B 540 " --> pdb=" O ASN B 536 " (cutoff:3.500A) removed outlier: 4.904A pdb=" N SER B 541 " --> pdb=" O CYS B 537 " (cutoff:3.500A) Processing helix chain 'B' and resid 543 through 551 removed outlier: 3.745A pdb=" N VAL B 548 " --> pdb=" O LEU B 544 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N SER B 549 " --> pdb=" O ASP B 545 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N LYS B 550 " --> pdb=" O TRP B 546 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N LEU B 551 " --> pdb=" O VAL B 547 " (cutoff:3.500A) Processing helix chain 'B' and resid 558 through 571 removed outlier: 4.249A pdb=" N GLU B 562 " --> pdb=" O SER B 558 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N ILE B 569 " --> pdb=" O TYR B 565 " (cutoff:3.500A) removed outlier: 4.659A pdb=" N GLU B 570 " --> pdb=" O CYS B 566 " (cutoff:3.500A) removed outlier: 4.169A pdb=" N SER B 571 " --> pdb=" O VAL B 567 " (cutoff:3.500A) Processing helix chain 'B' and resid 572 through 578 removed outlier: 3.607A pdb=" N ILE B 577 " --> pdb=" O GLU B 573 " (cutoff:3.500A) removed outlier: 4.381A pdb=" N ILE B 578 " --> pdb=" O VAL B 574 " (cutoff:3.500A) Processing helix chain 'B' and resid 579 through 593 removed outlier: 6.767A pdb=" N ILE B 583 " --> pdb=" O GLN B 579 " (cutoff:3.500A) Processing helix chain 'B' and resid 596 through 609 removed outlier: 4.309A pdb=" N LEU B 600 " --> pdb=" O ASN B 596 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N LEU B 603 " --> pdb=" O VAL B 599 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N CYS B 607 " --> pdb=" O LEU B 603 " (cutoff:3.500A) removed outlier: 4.217A pdb=" N VAL B 608 " --> pdb=" O CYS B 604 " (cutoff:3.500A) removed outlier: 4.933A pdb=" N CYS B 609 " --> pdb=" O SER B 605 " (cutoff:3.500A) Processing helix chain 'B' and resid 614 through 625 removed outlier: 3.842A pdb=" N GLN B 618 " --> pdb=" O VAL B 614 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N THR B 622 " --> pdb=" O GLN B 618 " (cutoff:3.500A) Processing helix chain 'B' and resid 865 through 890 removed outlier: 3.607A pdb=" N ILE B 870 " --> pdb=" O HIS B 866 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N GLU B 872 " --> pdb=" O GLU B 868 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N LYS B 873 " --> pdb=" O ARG B 869 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ASN B 877 " --> pdb=" O LYS B 873 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ARG B 886 " --> pdb=" O TRP B 882 " (cutoff:3.500A) Processing helix chain 'B' and resid 914 through 936 removed outlier: 3.969A pdb=" N ASN B 919 " --> pdb=" O GLU B 915 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N TYR B 920 " --> pdb=" O PRO B 916 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N THR B 928 " --> pdb=" O MET B 924 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N ALA B 934 " --> pdb=" O LYS B 930 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU B 935 " --> pdb=" O THR B 931 " (cutoff:3.500A) removed outlier: 5.450A pdb=" N GLY B 936 " --> pdb=" O LEU B 932 " (cutoff:3.500A) Processing helix chain 'B' and resid 944 through 950 removed outlier: 4.560A pdb=" N ASP B 948 " --> pdb=" O GLU B 944 " (cutoff:3.500A) Processing helix chain 'B' and resid 956 through 961 removed outlier: 3.907A pdb=" N MET B 960 " --> pdb=" O PRO B 956 " (cutoff:3.500A) removed outlier: 5.306A pdb=" N MET B 961 " --> pdb=" O LYS B 957 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 956 through 961' Processing helix chain 'B' and resid 980 through 1001 removed outlier: 4.058A pdb=" N LEU B 984 " --> pdb=" O ALA B 980 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N ASP B 986 " --> pdb=" O THR B 982 " (cutoff:3.500A) Processing helix chain 'B' and resid 1028 through 1050 removed outlier: 3.628A pdb=" N LEU B1039 " --> pdb=" O ASN B1035 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N GLN B1041 " --> pdb=" O ASP B1037 " (cutoff:3.500A) removed outlier: 4.696A pdb=" N ALA B1042 " --> pdb=" O SER B1038 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N VAL B1043 " --> pdb=" O LEU B1039 " (cutoff:3.500A) removed outlier: 4.385A pdb=" N ARG B1044 " --> pdb=" O CYS B1040 " (cutoff:3.500A) removed outlier: 4.502A pdb=" N THR B1045 " --> pdb=" O GLN B1041 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N GLY B1050 " --> pdb=" O LEU B1046 " (cutoff:3.500A) Processing helix chain 'B' and resid 1574 through 1580 removed outlier: 4.419A pdb=" N ALA B1578 " --> pdb=" O PRO B1574 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N MET B1579 " --> pdb=" O LEU B1575 " (cutoff:3.500A) removed outlier: 3.505A 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 Processing helix chain 'B' and resid 1658 through 1675 removed outlier: 3.738A pdb=" N TYR B1670 " --> pdb=" O THR B1666 " (cutoff:3.500A) removed outlier: 4.771A pdb=" N ARG B1671 " --> pdb=" O LEU B1667 " (cutoff:3.500A) Processing helix chain 'B' and resid 1678 through 1690 removed outlier: 3.843A pdb=" N ALA B1684 " --> pdb=" O ARG B1680 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N CYS B1686 " --> pdb=" O ALA B1682 " (cutoff:3.500A) removed outlier: 4.584A pdb=" N SER B1687 " --> pdb=" O HIS B1683 " (cutoff:3.500A) removed outlier: 4.540A pdb=" N HIS B1688 " --> pdb=" O ALA B1684 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N VAL B1689 " --> pdb=" O LEU B1685 " (cutoff:3.500A) Processing helix chain 'B' and resid 1691 through 1701 removed outlier: 4.359A pdb=" N LEU B1695 " --> pdb=" O GLN B1691 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N LEU B1698 " --> pdb=" O LEU B1694 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N GLU B1699 " --> pdb=" O LEU B1695 " (cutoff:3.500A) removed outlier: 5.721A pdb=" N ALA B1701 " --> pdb=" O ALA B1697 " (cutoff:3.500A) Processing helix chain 'B' and resid 1707 through 1724 removed outlier: 3.928A pdb=" N TYR B1711 " --> pdb=" O LEU B1707 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N TYR B1712 " --> pdb=" O ARG B1708 " (cutoff:3.500A) removed outlier: 4.996A pdb=" N ASP B1713 " --> pdb=" O ALA B1709 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N LEU B1714 " --> pdb=" O GLY B1710 " (cutoff:3.500A) removed outlier: 4.591A pdb=" N ILE B1716 " --> pdb=" O TYR B1712 " (cutoff:3.500A) removed outlier: 5.475A pdb=" N GLU B1721 " --> pdb=" O SER B1717 " (cutoff:3.500A) removed outlier: 6.397A pdb=" N SER B1722 " --> pdb=" O ILE B1718 " (cutoff:3.500A) removed outlier: 4.864A pdb=" N ALA B1723 " --> pdb=" O HIS B1719 " (cutoff:3.500A) Processing helix chain 'B' and resid 1725 through 1732 removed outlier: 4.039A pdb=" N MET B1730 " --> pdb=" O SER B1726 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N SER B1732 " --> pdb=" O ARG B1728 " (cutoff:3.500A) Processing helix chain 'B' and resid 1739 through 1745 removed outlier: 4.399A pdb=" N ILE B1745 " --> pdb=" O GLU B1741 " (cutoff:3.500A) Processing helix chain 'B' and resid 1754 through 1759 removed outlier: 3.892A pdb=" N ARG B1759 " --> pdb=" O GLY B1755 " (cutoff:3.500A) Processing helix chain 'B' and resid 1803 through 1825 removed outlier: 3.522A pdb=" N ARG B1813 " --> pdb=" O ASP B1809 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N MET B1814 " --> pdb=" O LYS B1810 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N LEU B1815 " --> pdb=" O ALA B1811 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N GLN B1824 " --> pdb=" O ARG B1820 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N HIS B1825 " --> pdb=" O ASP B1821 " (cutoff:3.500A) Processing helix chain 'B' and resid 1833 through 1852 removed outlier: 3.515A pdb=" N VAL B1839 " --> pdb=" O GLU B1835 " (cutoff:3.500A) Proline residue: B1840 - end of helix removed outlier: 4.572A pdb=" N LYS B1843 " --> pdb=" O VAL B1839 " (cutoff:3.500A) Processing helix chain 'B' and resid 1855 through 1866 removed outlier: 3.682A pdb=" N LYS B1864 " --> pdb=" O LYS B1860 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N MET B1865 " --> pdb=" O GLN B1861 " (cutoff:3.500A) removed outlier: 5.063A pdb=" N ILE B1866 " --> pdb=" O ILE B1862 " (cutoff:3.500A) Processing helix chain 'B' and resid 1933 through 1982 removed outlier: 4.323A pdb=" N LEU B1937 " --> pdb=" O GLU B1933 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N GLN B1938 " --> pdb=" O SER B1934 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N TYR B1945 " --> pdb=" O ASN B1941 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N PHE B1946 " --> pdb=" O LEU B1942 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N GLU B1963 " --> pdb=" O ALA B1959 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N ARG B1964 " --> pdb=" O ALA B1960 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N LYS B1968 " --> pdb=" O ARG B1964 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALA B1978 " --> pdb=" O ARG B1974 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LEU B1979 " --> pdb=" O SER B1975 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N LEU B1980 " --> pdb=" O ARG B1976 " (cutoff:3.500A) Processing helix chain 'B' and resid 1987 through 2000 removed outlier: 3.511A pdb=" N THR B1991 " --> pdb=" O SER B1987 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N THR B1995 " --> pdb=" O THR B1991 " (cutoff:3.500A) removed outlier: 4.640A pdb=" N ARG B1996 " --> pdb=" O ALA B1992 " (cutoff:3.500A) removed outlier: 4.896A pdb=" N GLU B1997 " --> pdb=" O ARG B1993 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N PHE B1998 " --> pdb=" O ARG B1994 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N SER B2000 " --> pdb=" O ARG B1996 " (cutoff:3.500A) Processing helix chain 'B' and resid 2001 through 2015 removed outlier: 3.615A pdb=" N HIS B2011 " --> pdb=" O ASN B2007 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N PHE B2012 " --> pdb=" O MET B2008 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LYS B2013 " --> pdb=" O LEU B2009 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N GLU B2015 " --> pdb=" O HIS B2011 " (cutoff:3.500A) Processing helix chain 'B' and resid 2024 through 2043 removed outlier: 3.803A pdb=" N ARG B2028 " --> pdb=" O PRO B2024 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N GLN B2029 " --> pdb=" O GLU B2025 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ASP B2030 " --> pdb=" O ASP B2026 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N LEU B2031 " --> pdb=" O ILE B2027 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N GLN B2032 " --> pdb=" O ARG B2028 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N GLY B2043 " --> pdb=" O LEU B2039 " (cutoff:3.500A) Processing helix chain 'B' and resid 2093 through 2109 removed outlier: 3.967A pdb=" N VAL B2103 " --> pdb=" O SER B2099 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N ASP B2109 " --> pdb=" O TRP B2105 " (cutoff:3.500A) Processing helix chain 'B' and resid 2113 through 2130 removed outlier: 3.874A pdb=" N VAL B2117 " --> pdb=" O SER B2113 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N LEU B2123 " --> pdb=" O ALA B2119 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ARG B2126 " --> pdb=" O SER B2122 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N TYR B2128 " --> pdb=" O LEU B2124 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N GLY B2130 " --> pdb=" O ARG B2126 " (cutoff:3.500A) Processing helix chain 'B' and resid 2131 through 2138 removed outlier: 3.568A pdb=" N ALA B2137 " --> pdb=" O GLU B2133 " (cutoff:3.500A) Processing helix chain 'B' and resid 2148 through 2169 removed outlier: 3.637A pdb=" N SER B2154 " --> pdb=" O GLU B2150 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N CYS B2158 " --> pdb=" O SER B2154 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N GLY B2160 " --> pdb=" O LEU B2156 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N GLN B2161 " --> pdb=" O GLU B2157 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ILE B2162 " --> pdb=" O CYS B2158 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N ILE B2167 " --> pdb=" O ARG B2163 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N VAL B2168 " --> pdb=" O SER B2164 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N GLN B2169 " --> pdb=" O LEU B2165 " (cutoff:3.500A) Processing helix chain 'B' and resid 2171 through 2189 removed outlier: 3.600A pdb=" N ASN B2176 " --> pdb=" O PRO B2172 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N LEU B2177 " --> pdb=" O GLN B2173 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N ASN B2187 " --> pdb=" O GLY B2183 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N ASN B2188 " --> pdb=" O ASN B2184 " (cutoff:3.500A) removed outlier: 5.900A 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: 3.594A pdb=" N GLY B2202 " --> pdb=" O MET B2198 " (cutoff:3.500A) Processing helix chain 'B' and resid 2203 through 2216 removed outlier: 3.932A pdb=" N ASN B2213 " --> pdb=" O GLU B2209 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N VAL B2214 " --> pdb=" O VAL B2210 " (cutoff:3.500A) Processing helix chain 'B' and resid 2225 through 2243 removed outlier: 3.988A pdb=" N VAL B2229 " --> pdb=" O PHE B2225 " (cutoff:3.500A) removed outlier: 6.201A pdb=" N THR B2230 " --> pdb=" O PRO B2226 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N SER B2231 " --> pdb=" O LYS B2227 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N TYR B2238 " --> pdb=" O ARG B2234 " (cutoff:3.500A) removed outlier: 5.219A pdb=" N SER B2243 " --> pdb=" O PHE B2239 " (cutoff:3.500A) Processing helix chain 'B' and resid 2244 through 2255 removed outlier: 5.047A pdb=" N ARG B2248 " --> pdb=" O ARG B2244 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ASP B2252 " --> pdb=" O ARG B2248 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N HIS B2253 " --> pdb=" O SER B2249 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N SER B2255 " --> pdb=" O PHE B2251 " (cutoff:3.500A) Processing helix chain 'B' and resid 2256 through 2265 removed outlier: 4.098A pdb=" N ASN B2260 " --> pdb=" O TYR B2256 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N GLY B2262 " --> pdb=" O LEU B2258 " (cutoff:3.500A) removed outlier: 4.899A pdb=" N ILE B2263 " --> pdb=" O GLU B2259 " (cutoff:3.500A) removed outlier: 4.350A pdb=" N GLY B2264 " --> pdb=" O ASN B2260 " (cutoff:3.500A) removed outlier: 4.740A pdb=" N LEU B2265 " --> pdb=" O SER B2261 " (cutoff:3.500A) Processing helix chain 'B' and resid 2271 through 2282 removed outlier: 3.865A pdb=" N VAL B2280 " --> pdb=" O ALA B2276 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N ILE B2281 " --> pdb=" O ALA B2277 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N ASP B2282 " --> pdb=" O ALA B2278 " (cutoff:3.500A) Processing helix chain 'B' and resid 2284 through 2290 removed outlier: 5.779A pdb=" N LEU B2288 " --> pdb=" O ASN B2284 " (cutoff:3.500A) removed outlier: 4.519A pdb=" N ALA B2289 " --> pdb=" O GLU B2285 " (cutoff:3.500A) Processing helix chain 'B' and resid 2291 through 2308 removed outlier: 5.736A pdb=" N LEU B2295 " --> pdb=" O GLN B2291 " (cutoff:3.500A) removed outlier: 4.822A pdb=" N GLU B2296 " --> pdb=" O GLU B2292 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N LYS B2297 " --> pdb=" O GLN B2293 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N VAL B2299 " --> pdb=" O LEU B2295 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N SER B2300 " --> pdb=" O GLU B2296 " (cutoff:3.500A) Processing helix chain 'B' and resid 2310 through 2317 removed outlier: 3.949A pdb=" N ALA B2315 " --> pdb=" O PRO B2311 " (cutoff:3.500A) removed outlier: 4.497A pdb=" N LYS B2316 " --> pdb=" O MET B2312 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N GLY B2317 " --> pdb=" O LEU B2313 " (cutoff:3.500A) Processing helix chain 'B' and resid 2324 through 2340 removed outlier: 3.959A pdb=" N GLU B2329 " --> pdb=" O PRO B2325 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N LEU B2332 " --> pdb=" O GLY B2328 " (cutoff:3.500A) removed outlier: 4.976A pdb=" N ASP B2333 " --> pdb=" O GLU B2329 " (cutoff:3.500A) removed outlier: 5.238A pdb=" N PHE B2334 " --> pdb=" O ARG B2330 " (cutoff:3.500A) removed outlier: 6.197A pdb=" N LEU B2335 " --> pdb=" O TYR B2331 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ALA B2338 " --> pdb=" O PHE B2334 " (cutoff:3.500A) removed outlier: 4.374A pdb=" N VAL B2339 " --> pdb=" O LEU B2335 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N PHE B2340 " --> pdb=" O ARG B2336 " (cutoff:3.500A) Processing helix chain 'B' and resid 2346 through 2361 removed outlier: 5.108A pdb=" N VAL B2352 " --> pdb=" O GLU B2348 " (cutoff:3.500A) removed outlier: 4.497A pdb=" N VAL B2353 " --> pdb=" O ASN B2349 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N LEU B2356 " --> pdb=" O VAL B2352 " (cutoff:3.500A) removed outlier: 4.119A pdb=" N ARG B2359 " --> pdb=" O ARG B2355 " (cutoff:3.500A) removed outlier: 3.807A 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: 3.852A pdb=" N ILE B2380 " --> pdb=" O LEU B2376 " (cutoff:3.500A) removed outlier: 3.664A 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: 4.451A pdb=" N ALA B2421 " --> pdb=" O HIS B2417 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N LEU B2433 " --> pdb=" O LEU B2429 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ARG B2435 " --> pdb=" O ASP B2431 " (cutoff:3.500A) Processing helix chain 'B' and resid 2440 through 2447 removed outlier: 4.075A pdb=" N ALA B2445 " --> pdb=" O HIS B2441 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N GLY B2446 " --> pdb=" O LEU B2442 " (cutoff:3.500A) removed outlier: 4.170A pdb=" N LYS B2447 " --> pdb=" O ILE B2443 " (cutoff:3.500A) Processing helix chain 'B' and resid 2448 through 2462 removed outlier: 3.542A pdb=" N ARG B2452 " --> pdb=" O GLY B2448 " (cutoff:3.500A) removed outlier: 3.954A 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: 6.432A pdb=" N VAL B2467 " --> pdb=" O LEU B2463 " (cutoff:3.500A) Proline residue: B2473 - end of helix Processing helix chain 'B' and resid 2748 through 2774 removed outlier: 3.526A pdb=" N ASP B2752 " --> pdb=" O PRO B2748 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N SER B2753 " --> pdb=" O GLU B2749 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N PHE B2754 " --> pdb=" O LYS B2750 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N PHE B2768 " --> pdb=" O GLU B2764 " (cutoff:3.500A) Processing helix chain 'B' and resid 2798 through 2810 removed outlier: 3.699A pdb=" N LYS B2802 " --> pdb=" O SER B2798 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N GLU B2803 " --> pdb=" O GLU B2799 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N ILE B2804 " --> pdb=" O LYS B2800 " (cutoff:3.500A) removed outlier: 4.218A pdb=" N TYR B2805 " --> pdb=" O ASP B2801 " (cutoff:3.500A) removed outlier: 4.336A pdb=" N TRP B2807 " --> pdb=" O GLU B2803 " (cutoff:3.500A) Proline residue: B2808 - end of helix Processing helix chain 'B' and resid 2811 through 2820 removed outlier: 4.000A pdb=" N ALA B2815 " --> pdb=" O GLU B2811 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ALA B2818 " --> pdb=" O LYS B2814 " (cutoff:3.500A) Processing helix chain 'B' and resid 2868 through 2898 removed outlier: 4.286A pdb=" N MET B2874 " --> pdb=" O GLU B2870 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ALA B2875 " --> pdb=" O LEU B2871 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N GLU B2880 " --> pdb=" O GLU B2876 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N TRP B2886 " --> pdb=" O TYR B2882 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ALA B2896 " --> pdb=" O GLN B2892 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N LYS B2897 " --> pdb=" O GLU B2893 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N GLY B2898 " --> pdb=" O LEU B2894 " (cutoff:3.500A) Processing helix chain 'B' and resid 2912 through 2934 removed outlier: 3.945A pdb=" N LYS B2916 " --> pdb=" O THR B2912 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N ALA B2917 " --> pdb=" O ALA B2913 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N ARG B2918 " --> pdb=" O LYS B2914 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N ASP B2919 " --> pdb=" O GLU B2915 " (cutoff:3.500A) removed outlier: 5.235A pdb=" N ARG B2920 " --> pdb=" O LYS B2916 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N GLU B2921 " --> pdb=" O ALA B2917 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N MET B2932 " --> pdb=" O LYS B2928 " (cutoff:3.500A) removed outlier: 4.937A pdb=" N ASN B2933 " --> pdb=" O PHE B2929 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N GLY B2934 " --> pdb=" O LEU B2930 " (cutoff:3.500A) Processing helix chain 'B' and resid 3645 through 3657 Processing helix chain 'B' and resid 3667 through 3683 removed outlier: 4.427A pdb=" N ASP B3671 " --> pdb=" O HIS B3667 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N ARG B3672 " --> pdb=" O SER B3668 " (cutoff:3.500A) removed outlier: 4.304A pdb=" N MET B3673 " --> pdb=" O PHE B3669 " (cutoff:3.500A) removed outlier: 4.223A pdb=" N ILE B3674 " --> pdb=" O GLU B3670 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ASP B3676 " --> pdb=" O ARG B3672 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N LEU B3677 " --> pdb=" O MET B3673 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N SER B3678 " --> pdb=" O ILE B3674 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ALA B3680 " --> pdb=" O ASP B3676 " (cutoff:3.500A) removed outlier: 5.124A pdb=" N GLY B3681 " --> pdb=" O LEU B3677 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N GLU B3682 " --> pdb=" O SER B3678 " (cutoff:3.500A) removed outlier: 4.685A pdb=" N GLN B3683 " --> pdb=" O LYS B3679 " (cutoff:3.500A) Processing helix chain 'B' and resid 3696 through 3712 removed outlier: 3.522A pdb=" N VAL B3702 " --> pdb=" O LEU B3698 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU B3710 " --> pdb=" O SER B3706 " (cutoff:3.500A) removed outlier: 5.676A pdb=" N GLU B3712 " --> pdb=" O THR B3708 " (cutoff:3.500A) Processing helix chain 'B' and resid 3719 through 3741 removed outlier: 3.537A pdb=" N MET B3723 " --> pdb=" O ASP B3719 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ALA B3724 " --> pdb=" O TYR B3720 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N TYR B3725 " --> pdb=" O LEU B3721 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N CYS B3733 " --> pdb=" O MET B3729 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N HIS B3734 " --> pdb=" O ALA B3730 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N LEU B3735 " --> pdb=" O LYS B3731 " (cutoff:3.500A) removed outlier: 4.934A pdb=" N GLU B3736 " --> pdb=" O SER B3732 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N GLU B3737 " --> pdb=" O CYS B3733 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N GLY B3739 " --> pdb=" O LEU B3735 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N GLU B3740 " --> pdb=" O GLU B3736 " (cutoff:3.500A) Processing helix chain 'B' and resid 3752 through 3771 removed outlier: 3.715A pdb=" N TYR B3765 " --> pdb=" O GLN B3761 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N GLN B3766 " --> pdb=" O ARG B3762 " (cutoff:3.500A) removed outlier: 4.274A pdb=" N GLN B3767 " --> pdb=" O LEU B3763 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N SER B3768 " --> pdb=" O LEU B3764 " (cutoff:3.500A) Processing helix chain 'B' and resid 3772 through 3787 removed outlier: 4.456A pdb=" N GLU B3777 " --> pdb=" O ARG B3773 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N MET B3778 " --> pdb=" O GLY B3774 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N VAL B3779 " --> pdb=" O ALA B3775 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N LEU B3780 " --> pdb=" O ALA B3776 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N GLN B3781 " --> pdb=" O GLU B3777 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N ILE B3783 " --> pdb=" O VAL B3779 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N CYS B3786 " --> pdb=" O MET B3782 " (cutoff:3.500A) removed outlier: 5.182A pdb=" N LYS B3787 " --> pdb=" O ILE B3783 " (cutoff:3.500A) Processing helix chain 'B' and resid 3791 through 3806 removed outlier: 3.917A pdb=" N LYS B3799 " --> pdb=" O SER B3795 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N LEU B3800 " --> pdb=" O SER B3796 " (cutoff:3.500A) Processing helix chain 'B' and resid 3809 through 3824 Processing helix chain 'B' and resid 3826 through 3839 removed outlier: 6.905A pdb=" N GLN B3830 " --> pdb=" O VAL B3826 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N SER B3831 " --> pdb=" O GLY B3827 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ILE B3832 " --> pdb=" O PHE B3828 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N CYS B3839 " --> pdb=" O LEU B3835 " (cutoff:3.500A) Processing helix chain 'B' and resid 3843 through 3857 removed outlier: 3.672A pdb=" N LYS B3852 " --> pdb=" O GLU B3848 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLY B3855 " --> pdb=" O ASN B3851 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N GLY B3857 " --> pdb=" O ALA B3853 " (cutoff:3.500A) Processing helix chain 'B' and resid 3862 through 3869 removed outlier: 6.062A pdb=" N ILE B3866 " --> pdb=" O ASP B3862 " (cutoff:3.500A) removed outlier: 5.478A pdb=" N ASN B3867 " --> pdb=" O GLY B3863 " (cutoff:3.500A) removed outlier: 4.734A pdb=" N ARG B3868 " --> pdb=" O THR B3864 " (cutoff:3.500A) removed outlier: 5.705A pdb=" N GLN B3869 " --> pdb=" O VAL B3865 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 3862 through 3869' Processing helix chain 'B' and resid 3878 through 3893 removed outlier: 3.846A pdb=" N GLN B3882 " --> pdb=" O ASP B3878 " (cutoff:3.500A) removed outlier: 4.475A pdb=" N ASP B3883 " --> pdb=" O GLU B3879 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N CYS B3892 " --> pdb=" O LEU B3888 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N GLU B3893 " --> pdb=" O GLN B3889 " (cutoff:3.500A) Processing helix chain 'B' and resid 3896 through 3905 removed outlier: 5.812A pdb=" N GLN B3900 " --> pdb=" O ASN B3896 " (cutoff:3.500A) removed outlier: 4.246A pdb=" N ASN B3901 " --> pdb=" O ASN B3897 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N ARG B3904 " --> pdb=" O GLN B3900 " (cutoff:3.500A) Processing helix chain 'B' and resid 3914 through 3939 removed outlier: 3.597A pdb=" N CYS B3918 " --> pdb=" O ASN B3914 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N TYR B3934 " --> pdb=" O ILE B3930 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N TRP B3935 " --> pdb=" O SER B3931 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N TYR B3936 " --> pdb=" O ASP B3932 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N TYR B3937 " --> pdb=" O PHE B3933 " (cutoff:3.500A) removed outlier: 4.917A pdb=" N GLY B3939 " --> pdb=" O TRP B3935 " (cutoff:3.500A) Processing helix chain 'B' and resid 3944 through 3970 removed outlier: 3.631A pdb=" N PHE B3951 " --> pdb=" O GLY B3947 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N LYS B3953 " --> pdb=" O ARG B3949 " (cutoff:3.500A) removed outlier: 4.909A pdb=" N ALA B3954 " --> pdb=" O ASN B3950 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N GLN B3960 " --> pdb=" O SER B3956 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N GLU B3967 " --> pdb=" O ASN B3963 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N TYR B3968 " --> pdb=" O SER B3964 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N ILE B3969 " --> pdb=" O LEU B3965 " (cutoff:3.500A) Processing helix chain 'B' and resid 3973 through 3984 removed outlier: 5.251A pdb=" N ARG B3984 " --> pdb=" O LEU B3980 " (cutoff:3.500A) Processing helix chain 'B' and resid 3985 through 4006 removed outlier: 3.793A pdb=" N VAL B3990 " --> pdb=" O TRP B3986 " (cutoff:3.500A) removed outlier: 4.271A pdb=" N GLY B3991 " --> pdb=" O ASP B3987 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N PHE B3992 " --> pdb=" O ALA B3988 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LEU B3993 " --> pdb=" O VAL B3989 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N HIS B3998 " --> pdb=" O HIS B3994 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N MET B4000 " --> pdb=" O PHE B3996 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N MET B4001 " --> pdb=" O ALA B3997 " (cutoff:3.500A) removed outlier: 4.484A pdb=" N GLN B4005 " --> pdb=" O MET B4001 " (cutoff:3.500A) removed outlier: 5.082A pdb=" N ASP B4006 " --> pdb=" O LYS B4002 " (cutoff:3.500A) Processing helix chain 'B' and resid 4009 through 4032 removed outlier: 3.500A pdb=" N ASP B4018 " --> pdb=" O LYS B4014 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N MET B4026 " --> pdb=" O ASP B4022 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N LEU B4031 " --> pdb=" O LEU B4027 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N GLU B4032 " --> pdb=" O LEU B4028 " (cutoff:3.500A) Processing helix chain 'B' and resid 4038 through 4052 removed outlier: 6.164A pdb=" N ARG B4042 " --> pdb=" O GLY B4038 " (cutoff:3.500A) Processing helix chain 'B' and resid 4053 through 4072 removed outlier: 3.894A pdb=" N MET B4057 " --> pdb=" O SER B4053 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N PHE B4065 " --> pdb=" O PHE B4061 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N LYS B4067 " --> pdb=" O ASP B4063 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N LYS B4069 " --> pdb=" O PHE B4065 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ASP B4070 " --> pdb=" O LEU B4066 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N VAL B4072 " --> pdb=" O LEU B4068 " (cutoff:3.500A) Processing helix chain 'B' and resid 4074 through 4082 removed outlier: 5.099A pdb=" N TYR B4080 " --> pdb=" O ALA B4076 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N VAL B4081 " --> pdb=" O PHE B4077 " (cutoff:3.500A) removed outlier: 6.271A pdb=" N THR B4082 " --> pdb=" O GLN B4078 " (cutoff:3.500A) Processing helix chain 'B' and resid 4089 through 4101 removed outlier: 4.334A pdb=" N PHE B4093 " --> pdb=" O SER B4089 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N MET B4097 " --> pdb=" O PHE B4093 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ASP B4098 " --> pdb=" O GLN B4094 " (cutoff:3.500A) removed outlier: 4.763A pdb=" N LYS B4101 " --> pdb=" O MET B4097 " (cutoff:3.500A) Processing helix chain 'B' and resid 4104 through 4116 removed outlier: 4.990A pdb=" N GLU B4116 " --> pdb=" O LEU B4112 " (cutoff:3.500A) Processing helix chain 'B' and resid 4124 through 4134 removed outlier: 3.741A pdb=" N ASN B4130 " --> pdb=" O GLU B4126 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N PHE B4132 " --> pdb=" O PHE B4128 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N GLU B4134 " --> pdb=" O ASN B4130 " (cutoff:3.500A) Processing helix chain 'B' and resid 4135 through 4155 removed outlier: 3.565A pdb=" N PHE B4141 " --> pdb=" O ARG B4137 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N ASN B4142 " --> pdb=" O ASP B4138 " (cutoff:3.500A) removed outlier: 4.182A pdb=" N LEU B4146 " --> pdb=" O ASN B4142 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LEU B4147 " --> pdb=" O VAL B4143 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N SER B4151 " --> pdb=" O LEU B4147 " (cutoff:3.500A) Proline residue: B4155 - end of helix Processing helix chain 'B' and resid 4157 through 4168 removed outlier: 3.507A pdb=" N GLU B4168 " --> pdb=" O LEU B4164 " (cutoff:3.500A) Processing helix chain 'B' and resid 4169 through 4175 removed outlier: 3.855A pdb=" N TYR B4173 " --> pdb=" O SER B4169 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N PHE B4174 " --> pdb=" O ILE B4170 " (cutoff:3.500A) Processing helix chain 'B' and resid 4198 through 4207 removed outlier: 4.276A pdb=" N MET B4207 " --> pdb=" O ALA B4203 " (cutoff:3.500A) Processing helix chain 'B' and resid 4208 through 4225 removed outlier: 3.745A pdb=" N SER B4213 " --> pdb=" O GLN B4209 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N PHE B4219 " --> pdb=" O ARG B4215 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ASP B4220 " --> pdb=" O GLN B4216 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VAL B4222 " --> pdb=" O ILE B4218 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ASN B4223 " --> pdb=" O PHE B4219 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N GLY B4225 " --> pdb=" O VAL B4221 " (cutoff:3.500A) Processing helix chain 'B' and resid 4227 through 4252 removed outlier: 4.463A pdb=" N MET B4231 " --> pdb=" O GLU B4227 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N PHE B4234 " --> pdb=" O LYS B4230 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N VAL B4235 " --> pdb=" O MET B4231 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N PHE B4243 " --> pdb=" O GLU B4239 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN B4250 " --> pdb=" O GLN B4246 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ILE B4251 " --> pdb=" O ILE B4247 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N SER B4252 " --> pdb=" O ALA B4248 " (cutoff:3.500A) Processing helix chain 'B' and resid 4542 through 4559 removed outlier: 3.603A pdb=" N VAL B4546 " --> pdb=" O GLY B4542 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N ASN B4558 " --> pdb=" O TYR B4554 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N PHE B4559 " --> pdb=" O LEU B4555 " (cutoff:3.500A) Processing helix chain 'B' and resid 4560 through 4580 removed outlier: 3.573A pdb=" N ALA B4570 " --> pdb=" O ALA B4566 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N PHE B4571 " --> pdb=" O LEU B4567 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N ALA B4572 " --> pdb=" O PHE B4568 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ILE B4573 " --> pdb=" O LEU B4569 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ASN B4574 " --> pdb=" O ALA B4570 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N LEU B4577 " --> pdb=" O ILE B4573 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N LEU B4578 " --> pdb=" O ASN B4574 " (cutoff:3.500A) removed outlier: 5.014A pdb=" N PHE B4579 " --> pdb=" O PHE B4575 " (cutoff:3.500A) removed outlier: 5.289A pdb=" N TYR B4580 " --> pdb=" O ILE B4576 " (cutoff:3.500A) Processing helix chain 'B' and resid 4640 through 4683 removed outlier: 4.539A pdb=" N TRP B4644 " --> pdb=" O GLU B4640 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N LEU B4648 " --> pdb=" O TRP B4644 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N LEU B4649 " --> pdb=" O CYS B4645 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N ILE B4659 " --> pdb=" O PHE B4655 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N VAL B4666 " --> pdb=" O ASN B4662 " (cutoff:3.500A) Proline residue: B4667 - end of helix removed outlier: 3.556A pdb=" N ARG B4673 " --> pdb=" O VAL B4669 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ALA B4678 " --> pdb=" O GLU B4674 " (cutoff:3.500A) Processing helix chain 'B' and resid 4696 through 4707 removed outlier: 3.994A pdb=" N GLN B4700 " --> pdb=" O ASP B4696 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N ASP B4702 " --> pdb=" O LYS B4698 " (cutoff:3.500A) removed outlier: 4.360A pdb=" N ARG B4703 " --> pdb=" O GLY B4699 " (cutoff:3.500A) removed outlier: 5.133A pdb=" N LEU B4704 " --> pdb=" O GLN B4700 " (cutoff:3.500A) removed outlier: 4.805A pdb=" N VAL B4705 " --> pdb=" O TRP B4701 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N LEU B4706 " --> pdb=" O ASP B4702 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N ASN B4707 " --> pdb=" O ARG B4703 " (cutoff:3.500A) Processing helix chain 'B' and resid 4719 through 4733 removed outlier: 3.833A pdb=" N LYS B4723 " --> pdb=" O PHE B4719 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N LEU B4725 " --> pdb=" O LYS B4721 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N GLY B4729 " --> pdb=" O LEU B4725 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N ASP B4730 " --> pdb=" O ASP B4726 " (cutoff:3.500A) removed outlier: 5.090A pdb=" N ILE B4731 " --> pdb=" O LYS B4727 " (cutoff:3.500A) removed outlier: 4.630A pdb=" N GLY B4733 " --> pdb=" O GLY B4729 " (cutoff:3.500A) Processing helix chain 'B' and resid 4734 through 4742 removed outlier: 5.305A pdb=" N GLY B4742 " --> pdb=" O ALA B4738 " (cutoff:3.500A) Processing helix chain 'B' and resid 4745 through 4755 removed outlier: 5.096A pdb=" N THR B4751 " --> pdb=" O SER B4747 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N ALA B4752 " --> pdb=" O LEU B4748 " (cutoff:3.500A) removed outlier: 4.720A pdb=" N ASN B4754 " --> pdb=" O ILE B4750 " (cutoff:3.500A) removed outlier: 4.446A pdb=" N GLU B4755 " --> pdb=" O THR B4751 " (cutoff:3.500A) Processing helix chain 'B' and resid 4772 through 4787 removed outlier: 5.638A pdb=" N ASN B4787 " --> pdb=" O ILE B4783 " (cutoff:3.500A) Processing helix chain 'B' and resid 4788 through 4805 removed outlier: 3.571A pdb=" N SER B4799 " --> pdb=" O TYR B4795 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N HIS B4803 " --> pdb=" O SER B4799 " (cutoff:3.500A) removed outlier: 4.502A pdb=" N TYR B4804 " --> pdb=" O LEU B4800 " (cutoff:3.500A) removed outlier: 5.431A pdb=" N ASN B4805 " --> pdb=" O LEU B4801 " (cutoff:3.500A) Processing helix chain 'B' and resid 4807 through 4821 removed outlier: 4.172A pdb=" N ALA B4811 " --> pdb=" O PHE B4807 " (cutoff:3.500A) removed outlier: 5.024A pdb=" N HIS B4812 " --> pdb=" O PHE B4808 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEU B4813 " --> pdb=" O PHE B4809 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N LEU B4814 " --> pdb=" O ALA B4810 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N ASP B4815 " --> pdb=" O ALA B4811 " (cutoff:3.500A) removed outlier: 4.946A pdb=" N ILE B4816 " --> pdb=" O HIS B4812 " (cutoff:3.500A) removed outlier: 5.006A pdb=" N ALA B4817 " --> pdb=" O LEU B4813 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N MET B4818 " --> pdb=" O LEU B4814 " (cutoff:3.500A) removed outlier: 5.522A pdb=" N LYS B4821 " --> pdb=" O ALA B4817 " (cutoff:3.500A) Processing helix chain 'B' and resid 4822 through 4832 removed outlier: 3.720A pdb=" N VAL B4830 " --> pdb=" O ILE B4826 " (cutoff:3.500A) Processing helix chain 'B' and resid 4833 through 4858 removed outlier: 3.879A pdb=" N MET B4839 " --> pdb=" O LYS B4835 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N LEU B4843 " --> pdb=" O MET B4839 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N VAL B4853 " --> pdb=" O TYR B4849 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL B4854 " --> pdb=" O LEU B4850 " (cutoff:3.500A) removed outlier: 4.490A pdb=" N ALA B4855 " --> pdb=" O TYR B4851 " (cutoff:3.500A) Processing helix chain 'B' and resid 4878 through 4893 removed outlier: 3.701A pdb=" N MET B4887 " --> pdb=" O TYR B4883 " (cutoff:3.500A) removed outlier: 4.860A pdb=" N VAL B4891 " --> pdb=" O MET B4887 " (cutoff:3.500A) removed outlier: 4.954A pdb=" N ARG B4892 " --> pdb=" O TYR B4888 " (cutoff:3.500A) Processing helix chain 'B' and resid 4897 through 4902 removed outlier: 4.213A pdb=" N ILE B4901 " --> pdb=" O ILE B4897 " (cutoff:3.500A) removed outlier: 6.763A 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: 3.661A pdb=" N VAL B4914 " --> pdb=" O GLU B4910 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N VAL B4915 " --> pdb=" O LEU B4911 " (cutoff:3.500A) Processing helix chain 'B' and resid 4928 through 4953 removed outlier: 3.625A pdb=" N ILE B4932 " --> pdb=" O LEU B4928 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ILE B4936 " --> pdb=" O ILE B4932 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N VAL B4950 " --> pdb=" O GLN B4946 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N LYS B4951 " --> pdb=" O GLN B4947 " (cutoff:3.500A) Processing helix chain 'B' and resid 4964 through 4972 removed outlier: 4.368A pdb=" N PHE B4968 " --> pdb=" O GLY B4964 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N THR B4970 " --> pdb=" O ASP B4966 " (cutoff:3.500A) removed outlier: 4.940A pdb=" N THR B4971 " --> pdb=" O TYR B4967 " (cutoff:3.500A) Proline residue: B4972 - end of helix Processing helix chain 'B' and resid 4973 through 4981 removed outlier: 3.660A pdb=" N LEU B4980 " --> pdb=" O GLU B4976 " (cutoff:3.500A) Processing helix chain 'B' and resid 4986 through 4999 removed outlier: 3.502A pdb=" N ASN B4997 " --> pdb=" O MET B4993 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N LYS B4998 " --> pdb=" O TYR B4994 " (cutoff:3.500A) removed outlier: 5.481A pdb=" N ASP B4999 " --> pdb=" O LEU B4995 " (cutoff:3.500A) Processing helix chain 'B' and resid 5004 through 5017 removed outlier: 3.545A pdb=" N MET B5013 " --> pdb=" O TYR B5009 " (cutoff:3.500A) Processing helix chain 'B' and resid 5027 through 5033 removed outlier: 6.066A pdb=" N GLN B5031 " --> pdb=" O CYS B5027 " (cutoff:3.500A) removed outlier: 3.716A 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 'G' and resid 61 through 66 removed outlier: 4.276A pdb=" N CYS G 65 " --> pdb=" O ASP G 61 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N CYS G 66 " --> pdb=" O LEU G 62 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 61 through 66' Processing helix chain 'G' and resid 74 through 84 removed outlier: 3.670A pdb=" N ASN G 84 " --> pdb=" O GLU G 80 " (cutoff:3.500A) Processing helix chain 'G' and resid 249 through 256 removed outlier: 4.154A pdb=" N CYS G 253 " --> pdb=" O GLY G 249 " (cutoff:3.500A) removed outlier: 6.211A pdb=" N THR G 254 " --> pdb=" O GLY G 250 " (cutoff:3.500A) removed outlier: 4.705A pdb=" N HIS G 255 " --> pdb=" O ALA G 251 " (cutoff:3.500A) removed outlier: 5.080A 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: 6.155A pdb=" N THR G 312 " --> pdb=" O HIS G 308 " (cutoff:3.500A) removed outlier: 4.194A 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: 4.078A pdb=" N LEU G 369 " --> pdb=" O LYS G 365 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N VAL G 371 " --> pdb=" O LEU G 367 " (cutoff:3.500A) Processing helix chain 'G' and resid 395 through 422 removed outlier: 3.673A pdb=" N GLN G 399 " --> pdb=" O GLN G 395 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N ARG G 402 " --> pdb=" O SER G 398 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N MET G 403 " --> pdb=" O GLN G 399 " (cutoff:3.500A) removed outlier: 4.490A pdb=" N GLN G 413 " --> pdb=" O GLY G 409 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N PHE G 414 " --> pdb=" O LEU G 410 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N LYS G 416 " --> pdb=" O ASN G 412 " (cutoff:3.500A) removed outlier: 4.725A pdb=" N GLY G 417 " --> pdb=" O GLN G 413 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N PHE G 421 " --> pdb=" O GLY G 417 " (cutoff:3.500A) Processing helix chain 'G' and resid 437 through 453 removed outlier: 4.578A pdb=" N VAL G 441 " --> pdb=" O PRO G 437 " (cutoff:3.500A) Processing helix chain 'G' and resid 461 through 482 removed outlier: 3.707A pdb=" N SER G 466 " --> pdb=" O GLU G 462 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ARG G 474 " --> pdb=" O SER G 470 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N PHE G 478 " --> pdb=" O ARG G 474 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N GLN G 479 " --> pdb=" O GLN G 475 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N GLU G 480 " --> pdb=" O SER G 476 " (cutoff:3.500A) removed outlier: 4.576A pdb=" N GLU G 481 " --> pdb=" O LEU G 477 " (cutoff:3.500A) removed outlier: 4.783A pdb=" N GLY G 482 " --> pdb=" O PHE G 478 " (cutoff:3.500A) Processing helix chain 'G' and resid 483 through 495 removed outlier: 4.395A pdb=" N VAL G 487 " --> pdb=" O MET G 483 " (cutoff:3.500A) Processing helix chain 'G' and resid 499 through 506 removed outlier: 6.049A pdb=" N PHE G 503 " --> pdb=" O THR G 499 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N ALA G 504 " --> pdb=" O ALA G 500 " (cutoff:3.500A) removed outlier: 4.719A pdb=" N GLU G 505 " --> pdb=" O ALA G 501 " (cutoff:3.500A) removed outlier: 4.845A pdb=" N TYR G 506 " --> pdb=" O HIS G 502 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 499 through 506' Processing helix chain 'G' and resid 508 through 531 removed outlier: 4.012A pdb=" N ALA G 512 " --> pdb=" O GLY G 508 " (cutoff:3.500A) removed outlier: 6.006A pdb=" N GLU G 513 " --> pdb=" O GLU G 509 " (cutoff:3.500A) removed outlier: 4.703A pdb=" N SER G 514 " --> pdb=" O GLU G 510 " (cutoff:3.500A) removed outlier: 4.796A pdb=" N LYS G 516 " --> pdb=" O ALA G 512 " (cutoff:3.500A) removed outlier: 5.344A pdb=" N GLU G 517 " --> pdb=" O GLU G 513 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ILE G 518 " --> pdb=" O SER G 514 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N TYR G 523 " --> pdb=" O VAL G 519 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LEU G 529 " --> pdb=" O LEU G 525 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N ILE G 530 " --> pdb=" O LEU G 526 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N ARG G 531 " --> pdb=" O ALA G 527 " (cutoff:3.500A) Processing helix chain 'G' and resid 533 through 541 removed outlier: 4.404A pdb=" N CYS G 537 " --> pdb=" O ASN G 533 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N LEU G 539 " --> pdb=" O ALA G 535 " (cutoff:3.500A) removed outlier: 4.717A pdb=" N PHE G 540 " --> pdb=" O ASN G 536 " (cutoff:3.500A) removed outlier: 4.903A pdb=" N SER G 541 " --> pdb=" O CYS G 537 " (cutoff:3.500A) Processing helix chain 'G' and resid 543 through 551 removed outlier: 3.744A pdb=" N VAL G 548 " --> pdb=" O LEU G 544 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N SER G 549 " --> pdb=" O ASP G 545 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N LYS G 550 " --> pdb=" O TRP G 546 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N LEU G 551 " --> pdb=" O VAL G 547 " (cutoff:3.500A) Processing helix chain 'G' and resid 558 through 571 removed outlier: 4.249A pdb=" N GLU G 562 " --> pdb=" O SER G 558 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE G 569 " --> pdb=" O TYR G 565 " (cutoff:3.500A) removed outlier: 4.659A pdb=" N GLU G 570 " --> pdb=" O CYS G 566 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N SER G 571 " --> pdb=" O VAL G 567 " (cutoff:3.500A) Processing helix chain 'G' and resid 572 through 578 removed outlier: 3.607A pdb=" N ILE G 577 " --> pdb=" O GLU G 573 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N ILE G 578 " --> pdb=" O VAL G 574 " (cutoff:3.500A) Processing helix chain 'G' and resid 579 through 593 removed outlier: 6.767A pdb=" N ILE G 583 " --> pdb=" O GLN G 579 " (cutoff:3.500A) Processing helix chain 'G' and resid 596 through 609 removed outlier: 4.309A pdb=" N LEU G 600 " --> pdb=" O ASN G 596 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LEU G 603 " --> pdb=" O VAL G 599 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N CYS G 607 " --> pdb=" O LEU G 603 " (cutoff:3.500A) removed outlier: 4.217A pdb=" N VAL G 608 " --> pdb=" O CYS G 604 " (cutoff:3.500A) removed outlier: 4.933A pdb=" N CYS G 609 " --> pdb=" O SER G 605 " (cutoff:3.500A) Processing helix chain 'G' and resid 614 through 625 removed outlier: 3.842A pdb=" N GLN G 618 " --> pdb=" O VAL G 614 " (cutoff:3.500A) removed outlier: 3.672A 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: 4.093A pdb=" N GLU G 872 " --> pdb=" O GLU G 868 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N LYS G 873 " --> pdb=" O ARG G 869 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ASN G 877 " --> pdb=" O LYS G 873 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ARG G 886 " --> pdb=" O TRP G 882 " (cutoff:3.500A) Processing helix chain 'G' and resid 914 through 936 removed outlier: 3.970A pdb=" N ASN G 919 " --> pdb=" O GLU G 915 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N TYR G 920 " --> pdb=" O PRO G 916 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N THR G 928 " --> pdb=" O MET G 924 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N ALA G 934 " --> pdb=" O LYS G 930 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N LEU G 935 " --> pdb=" O THR G 931 " (cutoff:3.500A) removed outlier: 5.449A pdb=" N GLY G 936 " --> pdb=" O LEU G 932 " (cutoff:3.500A) Processing helix chain 'G' and resid 944 through 950 removed outlier: 4.561A pdb=" N ASP G 948 " --> pdb=" O GLU G 944 " (cutoff:3.500A) Processing helix chain 'G' and resid 956 through 961 removed outlier: 3.908A pdb=" N MET G 960 " --> pdb=" O PRO G 956 " (cutoff:3.500A) removed outlier: 5.307A pdb=" N MET G 961 " --> pdb=" O LYS G 957 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 956 through 961' Processing helix chain 'G' and resid 980 through 1001 removed outlier: 4.057A pdb=" N LEU G 984 " --> pdb=" O ALA G 980 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N ASP G 986 " --> pdb=" O THR G 982 " (cutoff:3.500A) Processing helix chain 'G' and resid 1028 through 1050 removed outlier: 3.628A pdb=" N LEU G1039 " --> pdb=" O ASN G1035 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N GLN G1041 " --> pdb=" O ASP G1037 " (cutoff:3.500A) removed outlier: 4.695A pdb=" N ALA G1042 " --> pdb=" O SER G1038 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N VAL G1043 " --> pdb=" O LEU G1039 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N ARG G1044 " --> pdb=" O CYS G1040 " (cutoff:3.500A) removed outlier: 4.501A pdb=" N THR G1045 " --> pdb=" O GLN G1041 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N GLY G1050 " --> pdb=" O LEU G1046 " (cutoff:3.500A) Processing helix chain 'G' and resid 1574 through 1580 removed outlier: 4.419A pdb=" N ALA G1578 " --> pdb=" O PRO G1574 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N MET G1579 " --> pdb=" O LEU G1575 " (cutoff:3.500A) removed outlier: 3.505A 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 Processing helix chain 'G' and resid 1658 through 1675 removed outlier: 3.737A pdb=" N TYR G1670 " --> pdb=" O THR G1666 " (cutoff:3.500A) removed outlier: 4.771A pdb=" N ARG G1671 " --> pdb=" O LEU G1667 " (cutoff:3.500A) Processing helix chain 'G' and resid 1678 through 1690 removed outlier: 3.842A pdb=" N ALA G1684 " --> pdb=" O ARG G1680 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N CYS G1686 " --> pdb=" O ALA G1682 " (cutoff:3.500A) removed outlier: 4.584A pdb=" N SER G1687 " --> pdb=" O HIS G1683 " (cutoff:3.500A) removed outlier: 4.540A pdb=" N HIS G1688 " --> pdb=" O ALA G1684 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N VAL G1689 " --> pdb=" O LEU G1685 " (cutoff:3.500A) Processing helix chain 'G' and resid 1691 through 1701 removed outlier: 4.360A pdb=" N LEU G1695 " --> pdb=" O GLN G1691 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N LEU G1698 " --> pdb=" O LEU G1694 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N GLU G1699 " --> pdb=" O LEU G1695 " (cutoff:3.500A) removed outlier: 5.721A pdb=" N ALA G1701 " --> pdb=" O ALA G1697 " (cutoff:3.500A) Processing helix chain 'G' and resid 1707 through 1724 removed outlier: 3.927A pdb=" N TYR G1711 " --> pdb=" O LEU G1707 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N TYR G1712 " --> pdb=" O ARG G1708 " (cutoff:3.500A) removed outlier: 4.996A pdb=" N ASP G1713 " --> pdb=" O ALA G1709 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N LEU G1714 " --> pdb=" O GLY G1710 " (cutoff:3.500A) removed outlier: 4.591A pdb=" N ILE G1716 " --> pdb=" O TYR G1712 " (cutoff:3.500A) removed outlier: 5.475A pdb=" N GLU G1721 " --> pdb=" O SER G1717 " (cutoff:3.500A) removed outlier: 6.397A pdb=" N SER G1722 " --> pdb=" O ILE G1718 " (cutoff:3.500A) removed outlier: 4.864A pdb=" N ALA G1723 " --> pdb=" O HIS G1719 " (cutoff:3.500A) Processing helix chain 'G' and resid 1725 through 1732 removed outlier: 4.039A pdb=" N MET G1730 " --> pdb=" O SER G1726 " (cutoff:3.500A) removed outlier: 4.612A pdb=" N SER G1732 " --> pdb=" O ARG G1728 " (cutoff:3.500A) Processing helix chain 'G' and resid 1739 through 1745 removed outlier: 4.399A pdb=" N ILE G1745 " --> pdb=" O GLU G1741 " (cutoff:3.500A) Processing helix chain 'G' and resid 1754 through 1759 removed outlier: 3.892A pdb=" N ARG G1759 " --> pdb=" O GLY G1755 " (cutoff:3.500A) Processing helix chain 'G' and resid 1803 through 1825 removed outlier: 3.521A pdb=" N ARG G1813 " --> pdb=" O ASP G1809 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N MET G1814 " --> pdb=" O LYS G1810 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N LEU G1815 " --> pdb=" O ALA G1811 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N GLN G1824 " --> pdb=" O ARG G1820 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N HIS G1825 " --> pdb=" O ASP G1821 " (cutoff:3.500A) Processing helix chain 'G' and resid 1833 through 1852 removed outlier: 3.515A pdb=" N VAL G1839 " --> pdb=" O GLU G1835 " (cutoff:3.500A) Proline residue: G1840 - end of helix removed outlier: 4.573A pdb=" N LYS G1843 " --> pdb=" O VAL G1839 " (cutoff:3.500A) Processing helix chain 'G' and resid 1855 through 1866 removed outlier: 3.682A pdb=" N LYS G1864 " --> pdb=" O LYS G1860 " (cutoff:3.500A) removed outlier: 4.203A pdb=" N MET G1865 " --> pdb=" O GLN G1861 " (cutoff:3.500A) removed outlier: 5.062A pdb=" N ILE G1866 " --> pdb=" O ILE G1862 " (cutoff:3.500A) Processing helix chain 'G' and resid 1933 through 1982 removed outlier: 4.324A pdb=" N LEU G1937 " --> pdb=" O GLU G1933 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N GLN G1938 " --> pdb=" O SER G1934 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N TYR G1945 " --> pdb=" O ASN G1941 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N PHE G1946 " --> pdb=" O LEU G1942 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N GLU G1963 " --> pdb=" O ALA G1959 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N ARG G1964 " --> pdb=" O ALA G1960 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N LYS G1968 " --> pdb=" O ARG G1964 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALA G1978 " --> pdb=" O ARG G1974 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEU G1979 " --> pdb=" O SER G1975 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N LEU G1980 " --> pdb=" O ARG G1976 " (cutoff:3.500A) Processing helix chain 'G' and resid 1987 through 2000 removed outlier: 3.511A pdb=" N THR G1991 " --> pdb=" O SER G1987 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N THR G1995 " --> pdb=" O THR G1991 " (cutoff:3.500A) removed outlier: 4.639A pdb=" N ARG G1996 " --> pdb=" O ALA G1992 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N GLU G1997 " --> pdb=" O ARG G1993 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N PHE G1998 " --> pdb=" O ARG G1994 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N SER G2000 " --> pdb=" O ARG G1996 " (cutoff:3.500A) Processing helix chain 'G' and resid 2001 through 2015 removed outlier: 3.615A pdb=" N HIS G2011 " --> pdb=" O ASN G2007 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N PHE G2012 " --> pdb=" O MET G2008 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LYS G2013 " --> pdb=" O LEU G2009 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N GLU G2015 " --> pdb=" O HIS G2011 " (cutoff:3.500A) Processing helix chain 'G' and resid 2024 through 2043 removed outlier: 3.804A pdb=" N ARG G2028 " --> pdb=" O PRO G2024 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N GLN G2029 " --> pdb=" O GLU G2025 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ASP G2030 " --> pdb=" O ASP G2026 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N LEU G2031 " --> pdb=" O ILE G2027 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N GLN G2032 " --> pdb=" O ARG G2028 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N GLY G2043 " --> pdb=" O LEU G2039 " (cutoff:3.500A) Processing helix chain 'G' and resid 2093 through 2109 removed outlier: 3.968A pdb=" N VAL G2103 " --> pdb=" O SER G2099 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N ASP G2109 " --> pdb=" O TRP G2105 " (cutoff:3.500A) Processing helix chain 'G' and resid 2113 through 2130 removed outlier: 3.874A pdb=" N VAL G2117 " --> pdb=" O SER G2113 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N LEU G2123 " --> pdb=" O ALA G2119 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N ARG G2126 " --> pdb=" O SER G2122 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N TYR G2128 " --> pdb=" O LEU G2124 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N GLY G2130 " --> pdb=" O ARG G2126 " (cutoff:3.500A) Processing helix chain 'G' and resid 2131 through 2138 removed outlier: 3.568A pdb=" N ALA G2137 " --> pdb=" O GLU G2133 " (cutoff:3.500A) Processing helix chain 'G' and resid 2148 through 2169 removed outlier: 3.639A pdb=" N SER G2154 " --> pdb=" O GLU G2150 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N CYS G2158 " --> pdb=" O SER G2154 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N GLY G2160 " --> pdb=" O LEU G2156 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N GLN G2161 " --> pdb=" O GLU G2157 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ILE G2162 " --> pdb=" O CYS G2158 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N ILE G2167 " --> pdb=" O ARG G2163 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N VAL G2168 " --> pdb=" O SER G2164 " (cutoff:3.500A) removed outlier: 5.455A pdb=" N GLN G2169 " --> pdb=" O LEU G2165 " (cutoff:3.500A) Processing helix chain 'G' and resid 2171 through 2189 removed outlier: 3.599A pdb=" N ASN G2176 " --> pdb=" O PRO G2172 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N LEU G2177 " --> pdb=" O GLN G2173 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N ASN G2187 " --> pdb=" O GLY G2183 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N ASN G2188 " --> pdb=" O ASN G2184 " (cutoff:3.500A) removed outlier: 5.900A 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: 3.595A pdb=" N GLY G2202 " --> pdb=" O MET G2198 " (cutoff:3.500A) Processing helix chain 'G' and resid 2203 through 2216 removed outlier: 3.933A pdb=" N ASN G2213 " --> pdb=" O GLU G2209 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N VAL G2214 " --> pdb=" O VAL G2210 " (cutoff:3.500A) Processing helix chain 'G' and resid 2225 through 2243 removed outlier: 3.989A pdb=" N VAL G2229 " --> pdb=" O PHE G2225 " (cutoff:3.500A) removed outlier: 6.201A pdb=" N THR G2230 " --> pdb=" O PRO G2226 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N SER G2231 " --> pdb=" O LYS G2227 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N TYR G2238 " --> pdb=" O ARG G2234 " (cutoff:3.500A) removed outlier: 5.219A pdb=" N SER G2243 " --> pdb=" O PHE G2239 " (cutoff:3.500A) Processing helix chain 'G' and resid 2244 through 2255 removed outlier: 5.046A pdb=" N ARG G2248 " --> pdb=" O ARG G2244 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ASP G2252 " --> pdb=" O ARG G2248 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N HIS G2253 " --> pdb=" O SER G2249 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N SER G2255 " --> pdb=" O PHE G2251 " (cutoff:3.500A) Processing helix chain 'G' and resid 2256 through 2265 removed outlier: 4.098A pdb=" N ASN G2260 " --> pdb=" O TYR G2256 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N GLY G2262 " --> pdb=" O LEU G2258 " (cutoff:3.500A) removed outlier: 4.899A pdb=" N ILE G2263 " --> pdb=" O GLU G2259 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N GLY G2264 " --> pdb=" O ASN G2260 " (cutoff:3.500A) removed outlier: 4.740A pdb=" N LEU G2265 " --> pdb=" O SER G2261 " (cutoff:3.500A) Processing helix chain 'G' and resid 2271 through 2282 removed outlier: 3.865A pdb=" N VAL G2280 " --> pdb=" O ALA G2276 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N ILE G2281 " --> pdb=" O ALA G2277 " (cutoff:3.500A) removed outlier: 5.135A pdb=" N ASP G2282 " --> pdb=" O ALA G2278 " (cutoff:3.500A) Processing helix chain 'G' and resid 2284 through 2290 removed outlier: 5.778A pdb=" N LEU G2288 " --> pdb=" O ASN G2284 " (cutoff:3.500A) removed outlier: 4.518A pdb=" N ALA G2289 " --> pdb=" O GLU G2285 " (cutoff:3.500A) Processing helix chain 'G' and resid 2291 through 2308 removed outlier: 5.735A pdb=" N LEU G2295 " --> pdb=" O GLN G2291 " (cutoff:3.500A) removed outlier: 4.822A pdb=" N GLU G2296 " --> pdb=" O GLU G2292 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N LYS G2297 " --> pdb=" O GLN G2293 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N VAL G2299 " --> pdb=" O LEU G2295 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N SER G2300 " --> pdb=" O GLU G2296 " (cutoff:3.500A) Processing helix chain 'G' and resid 2310 through 2317 removed outlier: 3.949A pdb=" N ALA G2315 " --> pdb=" O PRO G2311 " (cutoff:3.500A) removed outlier: 4.497A pdb=" N LYS G2316 " --> pdb=" O MET G2312 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N GLY G2317 " --> pdb=" O LEU G2313 " (cutoff:3.500A) Processing helix chain 'G' and resid 2324 through 2340 removed outlier: 3.960A pdb=" N GLU G2329 " --> pdb=" O PRO G2325 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N LEU G2332 " --> pdb=" O GLY G2328 " (cutoff:3.500A) removed outlier: 4.976A pdb=" N ASP G2333 " --> pdb=" O GLU G2329 " (cutoff:3.500A) removed outlier: 5.238A pdb=" N PHE G2334 " --> pdb=" O ARG G2330 " (cutoff:3.500A) removed outlier: 6.198A pdb=" N LEU G2335 " --> pdb=" O TYR G2331 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ALA G2338 " --> pdb=" O PHE G2334 " (cutoff:3.500A) removed outlier: 4.375A pdb=" N VAL G2339 " --> pdb=" O LEU G2335 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N PHE G2340 " --> pdb=" O ARG G2336 " (cutoff:3.500A) Processing helix chain 'G' and resid 2346 through 2361 removed outlier: 5.108A pdb=" N VAL G2352 " --> pdb=" O GLU G2348 " (cutoff:3.500A) removed outlier: 4.496A pdb=" N VAL G2353 " --> pdb=" O ASN G2349 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N LEU G2356 " --> pdb=" O VAL G2352 " (cutoff:3.500A) removed outlier: 4.119A pdb=" N ARG G2359 " --> pdb=" O ARG G2355 " (cutoff:3.500A) removed outlier: 3.807A 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: 3.852A pdb=" N ILE G2380 " --> pdb=" O LEU G2376 " (cutoff:3.500A) removed outlier: 3.664A 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: 4.451A pdb=" N ALA G2421 " --> pdb=" O HIS G2417 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N LEU G2433 " --> pdb=" O LEU G2429 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ARG G2435 " --> pdb=" O ASP G2431 " (cutoff:3.500A) Processing helix chain 'G' and resid 2440 through 2447 removed outlier: 4.075A pdb=" N ALA G2445 " --> pdb=" O HIS G2441 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N GLY G2446 " --> pdb=" O LEU G2442 " (cutoff:3.500A) removed outlier: 4.170A pdb=" N LYS G2447 " --> pdb=" O ILE G2443 " (cutoff:3.500A) Processing helix chain 'G' and resid 2448 through 2462 removed outlier: 3.541A pdb=" N ARG G2452 " --> pdb=" O GLY G2448 " (cutoff:3.500A) removed outlier: 3.953A 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: 6.432A pdb=" N VAL G2467 " --> pdb=" O LEU G2463 " (cutoff:3.500A) Proline residue: G2473 - end of helix Processing helix chain 'G' and resid 2748 through 2774 removed outlier: 3.527A pdb=" N ASP G2752 " --> pdb=" O PRO G2748 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N SER G2753 " --> pdb=" O GLU G2749 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N PHE G2754 " --> pdb=" O LYS G2750 " (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 2810 removed outlier: 3.699A pdb=" N LYS G2802 " --> pdb=" O SER G2798 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N GLU G2803 " --> pdb=" O GLU G2799 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N ILE G2804 " --> pdb=" O LYS G2800 " (cutoff:3.500A) removed outlier: 4.218A pdb=" N TYR G2805 " --> pdb=" O ASP G2801 " (cutoff:3.500A) removed outlier: 4.337A pdb=" N TRP G2807 " --> pdb=" O GLU G2803 " (cutoff:3.500A) Proline residue: G2808 - end of helix Processing helix chain 'G' and resid 2811 through 2820 removed outlier: 3.998A pdb=" N ALA G2815 " --> pdb=" O GLU G2811 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ALA G2818 " --> pdb=" O LYS G2814 " (cutoff:3.500A) Processing helix chain 'G' and resid 2868 through 2898 removed outlier: 4.286A pdb=" N MET G2874 " --> pdb=" O GLU G2870 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ALA G2875 " --> pdb=" O LEU G2871 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N GLU G2880 " --> pdb=" O GLU G2876 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N TRP G2886 " --> pdb=" O TYR G2882 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ALA G2896 " --> pdb=" O GLN G2892 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N LYS G2897 " --> pdb=" O GLU G2893 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N GLY G2898 " --> pdb=" O LEU G2894 " (cutoff:3.500A) Processing helix chain 'G' and resid 2912 through 2934 removed outlier: 3.946A pdb=" N LYS G2916 " --> pdb=" O THR G2912 " (cutoff:3.500A) removed outlier: 4.110A pdb=" N ALA G2917 " --> pdb=" O ALA G2913 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N ARG G2918 " --> pdb=" O LYS G2914 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N ASP G2919 " --> pdb=" O GLU G2915 " (cutoff:3.500A) removed outlier: 5.235A pdb=" N ARG G2920 " --> pdb=" O LYS G2916 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N GLU G2921 " --> pdb=" O ALA G2917 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N MET G2932 " --> pdb=" O LYS G2928 " (cutoff:3.500A) removed outlier: 4.937A pdb=" N ASN G2933 " --> pdb=" O PHE G2929 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N GLY G2934 " --> pdb=" O LEU G2930 " (cutoff:3.500A) Processing helix chain 'G' and resid 3645 through 3657 Processing helix chain 'G' and resid 3667 through 3683 removed outlier: 4.428A pdb=" N ASP G3671 " --> pdb=" O HIS G3667 " (cutoff:3.500A) removed outlier: 4.626A pdb=" N ARG G3672 " --> pdb=" O SER G3668 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N MET G3673 " --> pdb=" O PHE G3669 " (cutoff:3.500A) removed outlier: 4.223A pdb=" N ILE G3674 " --> pdb=" O GLU G3670 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ASP G3676 " --> pdb=" O ARG G3672 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N LEU G3677 " --> pdb=" O MET G3673 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N SER G3678 " --> pdb=" O ILE G3674 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N ALA G3680 " --> pdb=" O ASP G3676 " (cutoff:3.500A) removed outlier: 5.125A pdb=" N GLY G3681 " --> pdb=" O LEU G3677 " (cutoff:3.500A) removed outlier: 4.578A pdb=" N GLU G3682 " --> pdb=" O SER G3678 " (cutoff:3.500A) removed outlier: 4.684A pdb=" N GLN G3683 " --> pdb=" O LYS G3679 " (cutoff:3.500A) Processing helix chain 'G' and resid 3696 through 3712 removed outlier: 3.522A pdb=" N VAL G3702 " --> pdb=" O LEU G3698 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N LEU G3710 " --> pdb=" O SER G3706 " (cutoff:3.500A) removed outlier: 5.676A pdb=" N GLU G3712 " --> pdb=" O THR G3708 " (cutoff:3.500A) Processing helix chain 'G' and resid 3719 through 3741 removed outlier: 3.538A pdb=" N MET G3723 " --> pdb=" O ASP G3719 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ALA G3724 " --> pdb=" O TYR G3720 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N TYR G3725 " --> pdb=" O LEU G3721 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N CYS G3733 " --> pdb=" O MET G3729 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N HIS G3734 " --> pdb=" O ALA G3730 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N LEU G3735 " --> pdb=" O LYS G3731 " (cutoff:3.500A) removed outlier: 4.934A pdb=" N GLU G3736 " --> pdb=" O SER G3732 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N GLU G3737 " --> pdb=" O CYS G3733 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N GLY G3739 " --> pdb=" O LEU G3735 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N GLU G3740 " --> pdb=" O GLU G3736 " (cutoff:3.500A) Processing helix chain 'G' and resid 3752 through 3771 removed outlier: 3.716A pdb=" N TYR G3765 " --> pdb=" O GLN G3761 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N GLN G3766 " --> pdb=" O ARG G3762 " (cutoff:3.500A) removed outlier: 4.273A pdb=" N GLN G3767 " --> pdb=" O LEU G3763 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N SER G3768 " --> pdb=" O LEU G3764 " (cutoff:3.500A) Processing helix chain 'G' and resid 3772 through 3787 removed outlier: 4.457A pdb=" N GLU G3777 " --> pdb=" O ARG G3773 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N MET G3778 " --> pdb=" O GLY G3774 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N VAL G3779 " --> pdb=" O ALA G3775 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N LEU G3780 " --> pdb=" O ALA G3776 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N GLN G3781 " --> pdb=" O GLU G3777 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N ILE G3783 " --> pdb=" O VAL G3779 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N CYS G3786 " --> pdb=" O MET G3782 " (cutoff:3.500A) removed outlier: 5.181A pdb=" N LYS G3787 " --> pdb=" O ILE G3783 " (cutoff:3.500A) Processing helix chain 'G' and resid 3791 through 3806 removed outlier: 3.916A pdb=" N LYS G3799 " --> pdb=" O SER G3795 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N LEU G3800 " --> pdb=" O SER G3796 " (cutoff:3.500A) Processing helix chain 'G' and resid 3809 through 3824 Processing helix chain 'G' and resid 3826 through 3839 removed outlier: 6.905A pdb=" N GLN G3830 " --> pdb=" O VAL G3826 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N SER G3831 " --> pdb=" O GLY G3827 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ILE G3832 " --> pdb=" O PHE G3828 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N CYS G3839 " --> pdb=" O LEU G3835 " (cutoff:3.500A) Processing helix chain 'G' and resid 3843 through 3857 removed outlier: 3.672A pdb=" N LYS G3852 " --> pdb=" O GLU G3848 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLY G3855 " --> pdb=" O ASN G3851 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N GLY G3857 " --> pdb=" O ALA G3853 " (cutoff:3.500A) Processing helix chain 'G' and resid 3862 through 3869 removed outlier: 6.063A pdb=" N ILE G3866 " --> pdb=" O ASP G3862 " (cutoff:3.500A) removed outlier: 5.477A pdb=" N ASN G3867 " --> pdb=" O GLY G3863 " (cutoff:3.500A) removed outlier: 4.734A pdb=" N ARG G3868 " --> pdb=" O THR G3864 " (cutoff:3.500A) removed outlier: 5.705A pdb=" N GLN G3869 " --> pdb=" O VAL G3865 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 3862 through 3869' Processing helix chain 'G' and resid 3878 through 3893 removed outlier: 3.846A pdb=" N GLN G3882 " --> pdb=" O ASP G3878 " (cutoff:3.500A) removed outlier: 4.475A pdb=" N ASP G3883 " --> pdb=" O GLU G3879 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N CYS G3892 " --> pdb=" O LEU G3888 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLU G3893 " --> pdb=" O GLN G3889 " (cutoff:3.500A) Processing helix chain 'G' and resid 3896 through 3905 removed outlier: 5.812A pdb=" N GLN G3900 " --> pdb=" O ASN G3896 " (cutoff:3.500A) removed outlier: 4.246A pdb=" N ASN G3901 " --> pdb=" O ASN G3897 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N ARG G3904 " --> pdb=" O GLN G3900 " (cutoff:3.500A) Processing helix chain 'G' and resid 3914 through 3939 removed outlier: 3.596A pdb=" N CYS G3918 " --> pdb=" O ASN G3914 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N TYR G3934 " --> pdb=" O ILE G3930 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N TRP G3935 " --> pdb=" O SER G3931 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N TYR G3936 " --> pdb=" O ASP G3932 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N TYR G3937 " --> pdb=" O PHE G3933 " (cutoff:3.500A) removed outlier: 4.917A pdb=" N GLY G3939 " --> pdb=" O TRP G3935 " (cutoff:3.500A) Processing helix chain 'G' and resid 3944 through 3970 removed outlier: 3.631A pdb=" N PHE G3951 " --> pdb=" O GLY G3947 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LYS G3953 " --> pdb=" O ARG G3949 " (cutoff:3.500A) removed outlier: 4.909A pdb=" N ALA G3954 " --> pdb=" O ASN G3950 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N GLN G3960 " --> pdb=" O SER G3956 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N GLU G3967 " --> pdb=" O ASN G3963 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N TYR G3968 " --> pdb=" O SER G3964 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N ILE G3969 " --> pdb=" O LEU G3965 " (cutoff:3.500A) Processing helix chain 'G' and resid 3973 through 3984 removed outlier: 5.250A pdb=" N ARG G3984 " --> pdb=" O LEU G3980 " (cutoff:3.500A) Processing helix chain 'G' and resid 3985 through 4006 removed outlier: 3.794A pdb=" N VAL G3990 " --> pdb=" O TRP G3986 " (cutoff:3.500A) removed outlier: 4.271A pdb=" N GLY G3991 " --> pdb=" O ASP G3987 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N PHE G3992 " --> pdb=" O ALA G3988 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LEU G3993 " --> pdb=" O VAL G3989 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N HIS G3998 " --> pdb=" O HIS G3994 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N MET G4000 " --> pdb=" O PHE G3996 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N MET G4001 " --> pdb=" O ALA G3997 " (cutoff:3.500A) removed outlier: 4.484A pdb=" N GLN G4005 " --> pdb=" O MET G4001 " (cutoff:3.500A) removed outlier: 5.080A pdb=" N ASP G4006 " --> pdb=" O LYS G4002 " (cutoff:3.500A) Processing helix chain 'G' and resid 4009 through 4032 removed outlier: 3.617A pdb=" N MET G4026 " --> pdb=" O ASP G4022 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N LEU G4031 " --> pdb=" O LEU G4027 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N GLU G4032 " --> pdb=" O LEU G4028 " (cutoff:3.500A) Processing helix chain 'G' and resid 4038 through 4052 removed outlier: 6.164A pdb=" N ARG G4042 " --> pdb=" O GLY G4038 " (cutoff:3.500A) Processing helix chain 'G' and resid 4053 through 4072 removed outlier: 3.893A pdb=" N MET G4057 " --> pdb=" O SER G4053 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N PHE G4065 " --> pdb=" O PHE G4061 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N LYS G4067 " --> pdb=" O ASP G4063 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N LYS G4069 " --> pdb=" O PHE G4065 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ASP G4070 " --> pdb=" O LEU G4066 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N VAL G4072 " --> pdb=" O LEU G4068 " (cutoff:3.500A) Processing helix chain 'G' and resid 4074 through 4082 removed outlier: 5.099A pdb=" N TYR G4080 " --> pdb=" O ALA G4076 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N VAL G4081 " --> pdb=" O PHE G4077 " (cutoff:3.500A) removed outlier: 6.271A pdb=" N THR G4082 " --> pdb=" O GLN G4078 " (cutoff:3.500A) Processing helix chain 'G' and resid 4089 through 4101 removed outlier: 4.334A pdb=" N PHE G4093 " --> pdb=" O SER G4089 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N MET G4097 " --> pdb=" O PHE G4093 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ASP G4098 " --> pdb=" O GLN G4094 " (cutoff:3.500A) removed outlier: 4.764A pdb=" N LYS G4101 " --> pdb=" O MET G4097 " (cutoff:3.500A) Processing helix chain 'G' and resid 4104 through 4116 removed outlier: 4.990A pdb=" N GLU G4116 " --> pdb=" O LEU G4112 " (cutoff:3.500A) Processing helix chain 'G' and resid 4124 through 4134 removed outlier: 3.741A pdb=" N ASN G4130 " --> pdb=" O GLU G4126 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N PHE G4132 " --> pdb=" O PHE G4128 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N GLU G4134 " --> pdb=" O ASN G4130 " (cutoff:3.500A) Processing helix chain 'G' and resid 4135 through 4155 removed outlier: 3.565A pdb=" N PHE G4141 " --> pdb=" O ARG G4137 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ASN G4142 " --> pdb=" O ASP G4138 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N LEU G4146 " --> pdb=" O ASN G4142 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LEU G4147 " --> pdb=" O VAL G4143 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N SER G4151 " --> pdb=" O LEU G4147 " (cutoff:3.500A) Proline residue: G4155 - end of helix Processing helix chain 'G' and resid 4157 through 4168 removed outlier: 3.508A pdb=" N GLU G4168 " --> pdb=" O LEU G4164 " (cutoff:3.500A) Processing helix chain 'G' and resid 4169 through 4175 removed outlier: 3.855A pdb=" N TYR G4173 " --> pdb=" O SER G4169 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N PHE G4174 " --> pdb=" O ILE G4170 " (cutoff:3.500A) Processing helix chain 'G' and resid 4198 through 4207 removed outlier: 4.276A pdb=" N MET G4207 " --> pdb=" O ALA G4203 " (cutoff:3.500A) Processing helix chain 'G' and resid 4208 through 4225 removed outlier: 3.746A pdb=" N SER G4213 " --> pdb=" O GLN G4209 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE G4219 " --> pdb=" O ARG G4215 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ASP G4220 " --> pdb=" O GLN G4216 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VAL G4222 " --> pdb=" O ILE G4218 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ASN G4223 " --> pdb=" O PHE G4219 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N GLY G4225 " --> pdb=" O VAL G4221 " (cutoff:3.500A) Processing helix chain 'G' and resid 4227 through 4252 removed outlier: 4.462A pdb=" N MET G4231 " --> pdb=" O GLU G4227 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N PHE G4234 " --> pdb=" O LYS G4230 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N VAL G4235 " --> pdb=" O MET G4231 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N PHE G4243 " --> pdb=" O GLU G4239 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N GLN G4250 " --> pdb=" O GLN G4246 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ILE G4251 " --> pdb=" O ILE G4247 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N SER G4252 " --> pdb=" O ALA G4248 " (cutoff:3.500A) Processing helix chain 'G' and resid 4542 through 4559 removed outlier: 3.604A pdb=" N VAL G4546 " --> pdb=" O GLY G4542 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N ASN G4558 " --> pdb=" O TYR G4554 " (cutoff:3.500A) removed outlier: 4.176A 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 ALA G4570 " --> pdb=" O ALA G4566 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N PHE G4571 " --> pdb=" O LEU G4567 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N ALA G4572 " --> pdb=" O PHE G4568 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ILE G4573 " --> pdb=" O LEU G4569 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ASN G4574 " --> pdb=" O ALA G4570 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N LEU G4577 " --> pdb=" O ILE G4573 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N LEU G4578 " --> pdb=" O ASN G4574 " (cutoff:3.500A) removed outlier: 5.014A pdb=" N PHE G4579 " --> pdb=" O PHE G4575 " (cutoff:3.500A) removed outlier: 5.288A pdb=" N TYR G4580 " --> pdb=" O ILE G4576 " (cutoff:3.500A) Processing helix chain 'G' and resid 4640 through 4683 removed outlier: 4.540A pdb=" N TRP G4644 " --> pdb=" O GLU G4640 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N LEU G4648 " --> pdb=" O TRP G4644 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N LEU G4649 " --> pdb=" O CYS G4645 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N ILE G4659 " --> pdb=" O PHE G4655 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N VAL G4666 " --> pdb=" O ASN G4662 " (cutoff:3.500A) Proline residue: G4667 - end of helix removed outlier: 3.555A pdb=" N ARG G4673 " --> pdb=" O VAL G4669 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ALA G4678 " --> pdb=" O GLU G4674 " (cutoff:3.500A) Processing helix chain 'G' and resid 4696 through 4707 removed outlier: 3.994A pdb=" N GLN G4700 " --> pdb=" O ASP G4696 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N ASP G4702 " --> pdb=" O LYS G4698 " (cutoff:3.500A) removed outlier: 4.359A pdb=" N ARG G4703 " --> pdb=" O GLY G4699 " (cutoff:3.500A) removed outlier: 5.134A pdb=" N LEU G4704 " --> pdb=" O GLN G4700 " (cutoff:3.500A) removed outlier: 4.806A pdb=" N VAL G4705 " --> pdb=" O TRP G4701 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N LEU G4706 " --> pdb=" O ASP G4702 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N ASN G4707 " --> pdb=" O ARG G4703 " (cutoff:3.500A) Processing helix chain 'G' and resid 4719 through 4733 removed outlier: 3.833A pdb=" N LYS G4723 " --> pdb=" O PHE G4719 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LEU G4725 " --> pdb=" O LYS G4721 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N GLY G4729 " --> pdb=" O LEU G4725 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N ASP G4730 " --> pdb=" O ASP G4726 " (cutoff:3.500A) removed outlier: 5.090A pdb=" N ILE G4731 " --> pdb=" O LYS G4727 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N GLY G4733 " --> pdb=" O GLY G4729 " (cutoff:3.500A) Processing helix chain 'G' and resid 4734 through 4742 removed outlier: 5.305A pdb=" N GLY G4742 " --> pdb=" O ALA G4738 " (cutoff:3.500A) Processing helix chain 'G' and resid 4745 through 4755 removed outlier: 5.095A pdb=" N THR G4751 " --> pdb=" O SER G4747 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N ALA G4752 " --> pdb=" O LEU G4748 " (cutoff:3.500A) removed outlier: 4.720A pdb=" N ASN G4754 " --> pdb=" O ILE G4750 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N GLU G4755 " --> pdb=" O THR G4751 " (cutoff:3.500A) Processing helix chain 'G' and resid 4772 through 4787 removed outlier: 5.637A pdb=" N ASN G4787 " --> pdb=" O ILE G4783 " (cutoff:3.500A) Processing helix chain 'G' and resid 4788 through 4805 removed outlier: 3.571A pdb=" N SER G4799 " --> pdb=" O TYR G4795 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N HIS G4803 " --> pdb=" O SER G4799 " (cutoff:3.500A) removed outlier: 4.502A pdb=" N TYR G4804 " --> pdb=" O LEU G4800 " (cutoff:3.500A) removed outlier: 5.431A pdb=" N ASN G4805 " --> pdb=" O LEU G4801 " (cutoff:3.500A) Processing helix chain 'G' and resid 4807 through 4821 removed outlier: 4.172A pdb=" N ALA G4811 " --> pdb=" O PHE G4807 " (cutoff:3.500A) removed outlier: 5.024A pdb=" N HIS G4812 " --> pdb=" O PHE G4808 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU G4813 " --> pdb=" O PHE G4809 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N LEU G4814 " --> pdb=" O ALA G4810 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N ASP G4815 " --> pdb=" O ALA G4811 " (cutoff:3.500A) removed outlier: 4.945A pdb=" N ILE G4816 " --> pdb=" O HIS G4812 " (cutoff:3.500A) removed outlier: 5.006A pdb=" N ALA G4817 " --> pdb=" O LEU G4813 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N MET G4818 " --> pdb=" O LEU G4814 " (cutoff:3.500A) removed outlier: 5.522A pdb=" N LYS G4821 " --> pdb=" O ALA G4817 " (cutoff:3.500A) Processing helix chain 'G' and resid 4822 through 4832 removed outlier: 3.719A pdb=" N VAL G4830 " --> pdb=" O ILE G4826 " (cutoff:3.500A) Processing helix chain 'G' and resid 4833 through 4858 removed outlier: 3.879A pdb=" N MET G4839 " --> pdb=" O LYS G4835 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N LEU G4843 " --> pdb=" O MET G4839 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N VAL G4853 " --> pdb=" O TYR G4849 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL G4854 " --> pdb=" O LEU G4850 " (cutoff:3.500A) removed outlier: 4.490A pdb=" N ALA G4855 " --> pdb=" O TYR G4851 " (cutoff:3.500A) Processing helix chain 'G' and resid 4878 through 4893 removed outlier: 3.700A pdb=" N MET G4887 " --> pdb=" O TYR G4883 " (cutoff:3.500A) removed outlier: 4.860A pdb=" N VAL G4891 " --> pdb=" O MET G4887 " (cutoff:3.500A) removed outlier: 4.954A pdb=" N ARG G4892 " --> pdb=" O TYR G4888 " (cutoff:3.500A) Processing helix chain 'G' and resid 4897 through 4902 removed outlier: 4.213A pdb=" N ILE G4901 " --> pdb=" O ILE G4897 " (cutoff:3.500A) removed outlier: 6.763A 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: 3.661A pdb=" N VAL G4914 " --> pdb=" O GLU G4910 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N VAL G4915 " --> pdb=" O LEU G4911 " (cutoff:3.500A) Processing helix chain 'G' and resid 4928 through 4953 removed outlier: 3.624A pdb=" N ILE G4932 " --> pdb=" O LEU G4928 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ILE G4936 " --> pdb=" O ILE G4932 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N VAL G4950 " --> pdb=" O GLN G4946 " (cutoff:3.500A) removed outlier: 4.174A pdb=" N LYS G4951 " --> pdb=" O GLN G4947 " (cutoff:3.500A) Processing helix chain 'G' and resid 4964 through 4972 removed outlier: 4.369A pdb=" N PHE G4968 " --> pdb=" O GLY G4964 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N THR G4970 " --> pdb=" O ASP G4966 " (cutoff:3.500A) removed outlier: 4.941A pdb=" N THR G4971 " --> pdb=" O TYR G4967 " (cutoff:3.500A) Proline residue: G4972 - end of helix Processing helix chain 'G' and resid 4973 through 4981 removed outlier: 3.660A pdb=" N LEU G4980 " --> pdb=" O GLU G4976 " (cutoff:3.500A) Processing helix chain 'G' and resid 4986 through 4999 removed outlier: 3.501A pdb=" N ASN G4997 " --> pdb=" O MET G4993 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N LYS G4998 " --> pdb=" O TYR G4994 " (cutoff:3.500A) removed outlier: 5.482A pdb=" N ASP G4999 " --> pdb=" O LEU G4995 " (cutoff:3.500A) Processing helix chain 'G' and resid 5004 through 5017 removed outlier: 3.545A pdb=" N MET G5013 " --> pdb=" O TYR G5009 " (cutoff:3.500A) Processing helix chain 'G' and resid 5027 through 5033 removed outlier: 6.066A pdb=" N GLN G5031 " --> pdb=" O CYS G5027 " (cutoff:3.500A) removed outlier: 3.716A 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 'I' and resid 61 through 66 removed outlier: 4.276A pdb=" N CYS I 65 " --> pdb=" O ASP I 61 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N CYS I 66 " --> pdb=" O LEU I 62 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 61 through 66' Processing helix chain 'I' and resid 74 through 84 removed outlier: 3.670A pdb=" N ASN I 84 " --> pdb=" O GLU I 80 " (cutoff:3.500A) Processing helix chain 'I' and resid 249 through 256 removed outlier: 4.154A pdb=" N CYS I 253 " --> pdb=" O GLY I 249 " (cutoff:3.500A) removed outlier: 6.211A pdb=" N THR I 254 " --> pdb=" O GLY I 250 " (cutoff:3.500A) removed outlier: 4.705A pdb=" N HIS I 255 " --> pdb=" O ALA I 251 " (cutoff:3.500A) removed outlier: 5.081A 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: 6.156A pdb=" N THR I 312 " --> pdb=" O HIS I 308 " (cutoff:3.500A) removed outlier: 4.194A 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: 4.078A pdb=" N LEU I 369 " --> pdb=" O LYS I 365 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N VAL I 371 " --> pdb=" O LEU I 367 " (cutoff:3.500A) Processing helix chain 'I' and resid 395 through 422 removed outlier: 3.673A pdb=" N GLN I 399 " --> pdb=" O GLN I 395 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N ARG I 402 " --> pdb=" O SER I 398 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N MET I 403 " --> pdb=" O GLN I 399 " (cutoff:3.500A) removed outlier: 4.490A pdb=" N GLN I 413 " --> pdb=" O GLY I 409 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N PHE I 414 " --> pdb=" O LEU I 410 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N LYS I 416 " --> pdb=" O ASN I 412 " (cutoff:3.500A) removed outlier: 4.725A pdb=" N GLY I 417 " --> pdb=" O GLN I 413 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N PHE I 421 " --> pdb=" O GLY I 417 " (cutoff:3.500A) Processing helix chain 'I' and resid 437 through 453 removed outlier: 4.579A pdb=" N VAL I 441 " --> pdb=" O PRO I 437 " (cutoff:3.500A) Processing helix chain 'I' and resid 461 through 482 removed outlier: 3.708A pdb=" N SER I 466 " --> pdb=" O GLU I 462 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N ARG I 474 " --> pdb=" O SER I 470 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N PHE I 478 " --> pdb=" O ARG I 474 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N GLN I 479 " --> pdb=" O GLN I 475 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N GLU I 480 " --> pdb=" O SER I 476 " (cutoff:3.500A) removed outlier: 4.576A pdb=" N GLU I 481 " --> pdb=" O LEU I 477 " (cutoff:3.500A) removed outlier: 4.783A pdb=" N GLY I 482 " --> pdb=" O PHE I 478 " (cutoff:3.500A) Processing helix chain 'I' and resid 483 through 495 removed outlier: 4.394A pdb=" N VAL I 487 " --> pdb=" O MET I 483 " (cutoff:3.500A) Processing helix chain 'I' and resid 499 through 506 removed outlier: 6.048A pdb=" N PHE I 503 " --> pdb=" O THR I 499 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N ALA I 504 " --> pdb=" O ALA I 500 " (cutoff:3.500A) removed outlier: 4.720A pdb=" N GLU I 505 " --> pdb=" O ALA I 501 " (cutoff:3.500A) removed outlier: 4.845A pdb=" N TYR I 506 " --> pdb=" O HIS I 502 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 499 through 506' Processing helix chain 'I' and resid 508 through 531 removed outlier: 4.012A pdb=" N ALA I 512 " --> pdb=" O GLY I 508 " (cutoff:3.500A) removed outlier: 6.006A pdb=" N GLU I 513 " --> pdb=" O GLU I 509 " (cutoff:3.500A) removed outlier: 4.702A pdb=" N SER I 514 " --> pdb=" O GLU I 510 " (cutoff:3.500A) removed outlier: 4.796A pdb=" N LYS I 516 " --> pdb=" O ALA I 512 " (cutoff:3.500A) removed outlier: 5.345A pdb=" N GLU I 517 " --> pdb=" O GLU I 513 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ILE I 518 " --> pdb=" O SER I 514 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N TYR I 523 " --> pdb=" O VAL I 519 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LEU I 529 " --> pdb=" O LEU I 525 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N ILE I 530 " --> pdb=" O LEU I 526 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N ARG I 531 " --> pdb=" O ALA I 527 " (cutoff:3.500A) Processing helix chain 'I' and resid 533 through 541 removed outlier: 4.403A pdb=" N CYS I 537 " --> pdb=" O ASN I 533 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N LEU I 539 " --> pdb=" O ALA I 535 " (cutoff:3.500A) removed outlier: 4.717A pdb=" N PHE I 540 " --> pdb=" O ASN I 536 " (cutoff:3.500A) removed outlier: 4.903A pdb=" N SER I 541 " --> pdb=" O CYS I 537 " (cutoff:3.500A) Processing helix chain 'I' and resid 543 through 551 removed outlier: 3.744A pdb=" N VAL I 548 " --> pdb=" O LEU I 544 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N SER I 549 " --> pdb=" O ASP I 545 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N LYS I 550 " --> pdb=" O TRP I 546 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N LEU I 551 " --> pdb=" O VAL I 547 " (cutoff:3.500A) Processing helix chain 'I' and resid 558 through 571 removed outlier: 4.249A pdb=" N GLU I 562 " --> pdb=" O SER I 558 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ILE I 569 " --> pdb=" O TYR I 565 " (cutoff:3.500A) removed outlier: 4.659A pdb=" N GLU I 570 " --> pdb=" O CYS I 566 " (cutoff:3.500A) removed outlier: 4.169A pdb=" N SER I 571 " --> pdb=" O VAL I 567 " (cutoff:3.500A) Processing helix chain 'I' and resid 572 through 578 removed outlier: 3.607A pdb=" N ILE I 577 " --> pdb=" O GLU I 573 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N ILE I 578 " --> pdb=" O VAL I 574 " (cutoff:3.500A) Processing helix chain 'I' and resid 579 through 593 removed outlier: 6.768A pdb=" N ILE I 583 " --> pdb=" O GLN I 579 " (cutoff:3.500A) Processing helix chain 'I' and resid 596 through 609 removed outlier: 4.309A pdb=" N LEU I 600 " --> pdb=" O ASN I 596 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N LEU I 603 " --> pdb=" O VAL I 599 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N CYS I 607 " --> pdb=" O LEU I 603 " (cutoff:3.500A) removed outlier: 4.216A pdb=" N VAL I 608 " --> pdb=" O CYS I 604 " (cutoff:3.500A) removed outlier: 4.933A pdb=" N CYS I 609 " --> pdb=" O SER I 605 " (cutoff:3.500A) Processing helix chain 'I' and resid 614 through 625 removed outlier: 3.843A pdb=" N GLN I 618 " --> pdb=" O VAL I 614 " (cutoff:3.500A) removed outlier: 3.674A 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: 4.092A pdb=" N GLU I 872 " --> pdb=" O GLU I 868 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N LYS I 873 " --> pdb=" O ARG I 869 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ASN I 877 " --> pdb=" O LYS I 873 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ARG I 886 " --> pdb=" O TRP I 882 " (cutoff:3.500A) Processing helix chain 'I' and resid 914 through 936 removed outlier: 3.970A pdb=" N ASN I 919 " --> pdb=" O GLU I 915 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N TYR I 920 " --> pdb=" O PRO I 916 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N THR I 928 " --> pdb=" O MET I 924 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N ALA I 934 " --> pdb=" O LYS I 930 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU I 935 " --> pdb=" O THR I 931 " (cutoff:3.500A) removed outlier: 5.449A pdb=" N GLY I 936 " --> pdb=" O LEU I 932 " (cutoff:3.500A) Processing helix chain 'I' and resid 944 through 950 removed outlier: 4.560A pdb=" N ASP I 948 " --> pdb=" O GLU I 944 " (cutoff:3.500A) Processing helix chain 'I' and resid 956 through 961 removed outlier: 3.907A pdb=" N MET I 960 " --> pdb=" O PRO I 956 " (cutoff:3.500A) removed outlier: 5.307A pdb=" N MET I 961 " --> pdb=" O LYS I 957 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 956 through 961' Processing helix chain 'I' and resid 980 through 1001 removed outlier: 4.058A pdb=" N LEU I 984 " --> pdb=" O ALA I 980 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N ASP I 986 " --> pdb=" O THR I 982 " (cutoff:3.500A) Processing helix chain 'I' and resid 1028 through 1050 removed outlier: 3.628A pdb=" N LEU I1039 " --> pdb=" O ASN I1035 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N GLN I1041 " --> pdb=" O ASP I1037 " (cutoff:3.500A) removed outlier: 4.695A pdb=" N ALA I1042 " --> pdb=" O SER I1038 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N VAL I1043 " --> pdb=" O LEU I1039 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N ARG I1044 " --> pdb=" O CYS I1040 " (cutoff:3.500A) removed outlier: 4.501A pdb=" N THR I1045 " --> pdb=" O GLN I1041 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N GLY I1050 " --> pdb=" O LEU I1046 " (cutoff:3.500A) Processing helix chain 'I' and resid 1574 through 1580 removed outlier: 4.419A pdb=" N ALA I1578 " --> pdb=" O PRO I1574 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N MET I1579 " --> pdb=" O LEU I1575 " (cutoff:3.500A) removed outlier: 3.505A 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 Processing helix chain 'I' and resid 1658 through 1675 removed outlier: 3.737A pdb=" N TYR I1670 " --> pdb=" O THR I1666 " (cutoff:3.500A) removed outlier: 4.771A pdb=" N ARG I1671 " --> pdb=" O LEU I1667 " (cutoff:3.500A) Processing helix chain 'I' and resid 1678 through 1690 removed outlier: 3.843A pdb=" N ALA I1684 " --> pdb=" O ARG I1680 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N CYS I1686 " --> pdb=" O ALA I1682 " (cutoff:3.500A) removed outlier: 4.584A pdb=" N SER I1687 " --> pdb=" O HIS I1683 " (cutoff:3.500A) removed outlier: 4.540A pdb=" N HIS I1688 " --> pdb=" O ALA I1684 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N VAL I1689 " --> pdb=" O LEU I1685 " (cutoff:3.500A) Processing helix chain 'I' and resid 1691 through 1701 removed outlier: 4.360A pdb=" N LEU I1695 " --> pdb=" O GLN I1691 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N LEU I1698 " --> pdb=" O LEU I1694 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N GLU I1699 " --> pdb=" O LEU I1695 " (cutoff:3.500A) removed outlier: 5.721A pdb=" N ALA I1701 " --> pdb=" O ALA I1697 " (cutoff:3.500A) Processing helix chain 'I' and resid 1707 through 1724 removed outlier: 3.926A pdb=" N TYR I1711 " --> pdb=" O LEU I1707 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N TYR I1712 " --> pdb=" O ARG I1708 " (cutoff:3.500A) removed outlier: 4.996A pdb=" N ASP I1713 " --> pdb=" O ALA I1709 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N LEU I1714 " --> pdb=" O GLY I1710 " (cutoff:3.500A) removed outlier: 4.592A pdb=" N ILE I1716 " --> pdb=" O TYR I1712 " (cutoff:3.500A) removed outlier: 5.475A pdb=" N GLU I1721 " --> pdb=" O SER I1717 " (cutoff:3.500A) removed outlier: 6.396A pdb=" N SER I1722 " --> pdb=" O ILE I1718 " (cutoff:3.500A) removed outlier: 4.865A pdb=" N ALA I1723 " --> pdb=" O HIS I1719 " (cutoff:3.500A) Processing helix chain 'I' and resid 1725 through 1732 removed outlier: 4.039A pdb=" N MET I1730 " --> pdb=" O SER I1726 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N SER I1732 " --> pdb=" O ARG I1728 " (cutoff:3.500A) Processing helix chain 'I' and resid 1739 through 1745 removed outlier: 4.399A pdb=" N ILE I1745 " --> pdb=" O GLU I1741 " (cutoff:3.500A) Processing helix chain 'I' and resid 1754 through 1759 removed outlier: 3.892A pdb=" N ARG I1759 " --> pdb=" O GLY I1755 " (cutoff:3.500A) Processing helix chain 'I' and resid 1803 through 1825 removed outlier: 3.521A pdb=" N ARG I1813 " --> pdb=" O ASP I1809 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N MET I1814 " --> pdb=" O LYS I1810 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N LEU I1815 " --> pdb=" O ALA I1811 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLN I1824 " --> pdb=" O ARG I1820 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N HIS I1825 " --> pdb=" O ASP I1821 " (cutoff:3.500A) Processing helix chain 'I' and resid 1833 through 1852 removed outlier: 3.515A pdb=" N VAL I1839 " --> pdb=" O GLU I1835 " (cutoff:3.500A) Proline residue: I1840 - end of helix removed outlier: 4.573A pdb=" N LYS I1843 " --> pdb=" O VAL I1839 " (cutoff:3.500A) Processing helix chain 'I' and resid 1855 through 1866 removed outlier: 3.682A pdb=" N LYS I1864 " --> pdb=" O LYS I1860 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N MET I1865 " --> pdb=" O GLN I1861 " (cutoff:3.500A) removed outlier: 5.063A pdb=" N ILE I1866 " --> pdb=" O ILE I1862 " (cutoff:3.500A) Processing helix chain 'I' and resid 1933 through 1982 removed outlier: 4.324A pdb=" N LEU I1937 " --> pdb=" O GLU I1933 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N GLN I1938 " --> pdb=" O SER I1934 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N TYR I1945 " --> pdb=" O ASN I1941 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N PHE I1946 " --> pdb=" O LEU I1942 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N GLU I1963 " --> pdb=" O ALA I1959 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N ARG I1964 " --> pdb=" O ALA I1960 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N LYS I1968 " --> pdb=" O ARG I1964 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N ALA I1978 " --> pdb=" O ARG I1974 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEU I1979 " --> pdb=" O SER I1975 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N LEU I1980 " --> pdb=" O ARG I1976 " (cutoff:3.500A) Processing helix chain 'I' and resid 1987 through 2000 removed outlier: 3.511A pdb=" N THR I1991 " --> pdb=" O SER I1987 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N THR I1995 " --> pdb=" O THR I1991 " (cutoff:3.500A) removed outlier: 4.639A pdb=" N ARG I1996 " --> pdb=" O ALA I1992 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N GLU I1997 " --> pdb=" O ARG I1993 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N PHE I1998 " --> pdb=" O ARG I1994 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N SER I2000 " --> pdb=" O ARG I1996 " (cutoff:3.500A) Processing helix chain 'I' and resid 2001 through 2015 removed outlier: 3.500A pdb=" N ILE I2006 " --> pdb=" O PRO I2002 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N HIS I2011 " --> pdb=" O ASN I2007 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N PHE I2012 " --> pdb=" O MET I2008 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LYS I2013 " --> pdb=" O LEU I2009 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N GLU I2015 " --> pdb=" O HIS I2011 " (cutoff:3.500A) Processing helix chain 'I' and resid 2024 through 2043 removed outlier: 3.803A pdb=" N ARG I2028 " --> pdb=" O PRO I2024 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N GLN I2029 " --> pdb=" O GLU I2025 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ASP I2030 " --> pdb=" O ASP I2026 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N LEU I2031 " --> pdb=" O ILE I2027 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N GLN I2032 " --> pdb=" O ARG I2028 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N GLY I2043 " --> pdb=" O LEU I2039 " (cutoff:3.500A) Processing helix chain 'I' and resid 2093 through 2109 removed outlier: 3.968A pdb=" N VAL I2103 " --> pdb=" O SER I2099 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N ASP I2109 " --> pdb=" O TRP I2105 " (cutoff:3.500A) Processing helix chain 'I' and resid 2113 through 2130 removed outlier: 3.875A pdb=" N VAL I2117 " --> pdb=" O SER I2113 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N LEU I2123 " --> pdb=" O ALA I2119 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ARG I2126 " --> pdb=" O SER I2122 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N TYR I2128 " --> pdb=" O LEU I2124 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N GLY I2130 " --> pdb=" O ARG I2126 " (cutoff:3.500A) Processing helix chain 'I' and resid 2131 through 2138 removed outlier: 3.567A pdb=" N ALA I2137 " --> pdb=" O GLU I2133 " (cutoff:3.500A) Processing helix chain 'I' and resid 2148 through 2169 removed outlier: 3.638A pdb=" N SER I2154 " --> pdb=" O GLU I2150 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N CYS I2158 " --> pdb=" O SER I2154 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N GLY I2160 " --> pdb=" O LEU I2156 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N GLN I2161 " --> pdb=" O GLU I2157 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ILE I2162 " --> pdb=" O CYS I2158 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N ILE I2167 " --> pdb=" O ARG I2163 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N VAL I2168 " --> pdb=" O SER I2164 " (cutoff:3.500A) removed outlier: 5.455A pdb=" N GLN I2169 " --> pdb=" O LEU I2165 " (cutoff:3.500A) Processing helix chain 'I' and resid 2171 through 2189 removed outlier: 3.599A pdb=" N ASN I2176 " --> pdb=" O PRO I2172 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N LEU I2177 " --> pdb=" O GLN I2173 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N ASN I2187 " --> pdb=" O GLY I2183 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N ASN I2188 " --> pdb=" O ASN I2184 " (cutoff:3.500A) removed outlier: 5.901A 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: 3.594A pdb=" N GLY I2202 " --> pdb=" O MET I2198 " (cutoff:3.500A) Processing helix chain 'I' and resid 2203 through 2216 removed outlier: 3.933A pdb=" N ASN I2213 " --> pdb=" O GLU I2209 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N VAL I2214 " --> pdb=" O VAL I2210 " (cutoff:3.500A) Processing helix chain 'I' and resid 2225 through 2243 removed outlier: 3.988A pdb=" N VAL I2229 " --> pdb=" O PHE I2225 " (cutoff:3.500A) removed outlier: 6.201A pdb=" N THR I2230 " --> pdb=" O PRO I2226 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N SER I2231 " --> pdb=" O LYS I2227 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N TYR I2238 " --> pdb=" O ARG I2234 " (cutoff:3.500A) removed outlier: 5.219A pdb=" N SER I2243 " --> pdb=" O PHE I2239 " (cutoff:3.500A) Processing helix chain 'I' and resid 2244 through 2255 removed outlier: 5.047A pdb=" N ARG I2248 " --> pdb=" O ARG I2244 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ASP I2252 " --> pdb=" O ARG I2248 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N HIS I2253 " --> pdb=" O SER I2249 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N SER I2255 " --> pdb=" O PHE I2251 " (cutoff:3.500A) Processing helix chain 'I' and resid 2256 through 2265 removed outlier: 4.098A pdb=" N ASN I2260 " --> pdb=" O TYR I2256 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N GLY I2262 " --> pdb=" O LEU I2258 " (cutoff:3.500A) removed outlier: 4.899A pdb=" N ILE I2263 " --> pdb=" O GLU I2259 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N GLY I2264 " --> pdb=" O ASN I2260 " (cutoff:3.500A) removed outlier: 4.741A pdb=" N LEU I2265 " --> pdb=" O SER I2261 " (cutoff:3.500A) Processing helix chain 'I' and resid 2271 through 2282 removed outlier: 3.864A pdb=" N VAL I2280 " --> pdb=" O ALA I2276 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N ILE I2281 " --> pdb=" O ALA I2277 " (cutoff:3.500A) removed outlier: 5.135A pdb=" N ASP I2282 " --> pdb=" O ALA I2278 " (cutoff:3.500A) Processing helix chain 'I' and resid 2284 through 2290 removed outlier: 5.778A pdb=" N LEU I2288 " --> pdb=" O ASN I2284 " (cutoff:3.500A) removed outlier: 4.519A pdb=" N ALA I2289 " --> pdb=" O GLU I2285 " (cutoff:3.500A) Processing helix chain 'I' and resid 2291 through 2308 removed outlier: 5.736A pdb=" N LEU I2295 " --> pdb=" O GLN I2291 " (cutoff:3.500A) removed outlier: 4.822A pdb=" N GLU I2296 " --> pdb=" O GLU I2292 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N LYS I2297 " --> pdb=" O GLN I2293 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N VAL I2299 " --> pdb=" O LEU I2295 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N SER I2300 " --> pdb=" O GLU I2296 " (cutoff:3.500A) Processing helix chain 'I' and resid 2310 through 2317 removed outlier: 3.949A pdb=" N ALA I2315 " --> pdb=" O PRO I2311 " (cutoff:3.500A) removed outlier: 4.496A pdb=" N LYS I2316 " --> pdb=" O MET I2312 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N GLY I2317 " --> pdb=" O LEU I2313 " (cutoff:3.500A) Processing helix chain 'I' and resid 2324 through 2340 removed outlier: 3.959A pdb=" N GLU I2329 " --> pdb=" O PRO I2325 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N LEU I2332 " --> pdb=" O GLY I2328 " (cutoff:3.500A) removed outlier: 4.976A pdb=" N ASP I2333 " --> pdb=" O GLU I2329 " (cutoff:3.500A) removed outlier: 5.239A pdb=" N PHE I2334 " --> pdb=" O ARG I2330 " (cutoff:3.500A) removed outlier: 6.197A pdb=" N LEU I2335 " --> pdb=" O TYR I2331 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ALA I2338 " --> pdb=" O PHE I2334 " (cutoff:3.500A) removed outlier: 4.374A pdb=" N VAL I2339 " --> pdb=" O LEU I2335 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N PHE I2340 " --> pdb=" O ARG I2336 " (cutoff:3.500A) Processing helix chain 'I' and resid 2346 through 2361 removed outlier: 5.108A pdb=" N VAL I2352 " --> pdb=" O GLU I2348 " (cutoff:3.500A) removed outlier: 4.496A pdb=" N VAL I2353 " --> pdb=" O ASN I2349 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N LEU I2356 " --> pdb=" O VAL I2352 " (cutoff:3.500A) removed outlier: 4.119A pdb=" N ARG I2359 " --> pdb=" O ARG I2355 " (cutoff:3.500A) removed outlier: 3.807A 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: 3.852A pdb=" N ILE I2380 " --> pdb=" O LEU I2376 " (cutoff:3.500A) removed outlier: 3.664A 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: 4.452A pdb=" N ALA I2421 " --> pdb=" O HIS I2417 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N LEU I2433 " --> pdb=" O LEU I2429 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ARG I2435 " --> pdb=" O ASP I2431 " (cutoff:3.500A) Processing helix chain 'I' and resid 2440 through 2447 removed outlier: 4.075A pdb=" N ALA I2445 " --> pdb=" O HIS I2441 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N GLY I2446 " --> pdb=" O LEU I2442 " (cutoff:3.500A) removed outlier: 4.170A pdb=" N LYS I2447 " --> pdb=" O ILE I2443 " (cutoff:3.500A) Processing helix chain 'I' and resid 2448 through 2462 removed outlier: 3.542A pdb=" N ARG I2452 " --> pdb=" O GLY I2448 " (cutoff:3.500A) removed outlier: 3.954A 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: 6.433A pdb=" N VAL I2467 " --> pdb=" O LEU I2463 " (cutoff:3.500A) Proline residue: I2473 - end of helix Processing helix chain 'I' and resid 2748 through 2774 removed outlier: 3.527A pdb=" N ASP I2752 " --> pdb=" O PRO I2748 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N SER I2753 " --> pdb=" O GLU I2749 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N PHE I2754 " --> pdb=" O LYS I2750 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N PHE I2768 " --> pdb=" O GLU I2764 " (cutoff:3.500A) Processing helix chain 'I' and resid 2798 through 2810 removed outlier: 3.699A pdb=" N LYS I2802 " --> pdb=" O SER I2798 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N GLU I2803 " --> pdb=" O GLU I2799 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N ILE I2804 " --> pdb=" O LYS I2800 " (cutoff:3.500A) removed outlier: 4.218A pdb=" N TYR I2805 " --> pdb=" O ASP I2801 " (cutoff:3.500A) removed outlier: 4.337A pdb=" N TRP I2807 " --> pdb=" O GLU I2803 " (cutoff:3.500A) Proline residue: I2808 - end of helix Processing helix chain 'I' and resid 2811 through 2820 removed outlier: 3.999A pdb=" N ALA I2815 " --> pdb=" O GLU I2811 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ALA I2818 " --> pdb=" O LYS I2814 " (cutoff:3.500A) Processing helix chain 'I' and resid 2868 through 2898 removed outlier: 4.286A pdb=" N MET I2874 " --> pdb=" O GLU I2870 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ALA I2875 " --> pdb=" O LEU I2871 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N GLU I2880 " --> pdb=" O GLU I2876 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N TRP I2886 " --> pdb=" O TYR I2882 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ALA I2896 " --> pdb=" O GLN I2892 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N LYS I2897 " --> pdb=" O GLU I2893 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N GLY I2898 " --> pdb=" O LEU I2894 " (cutoff:3.500A) Processing helix chain 'I' and resid 2912 through 2934 removed outlier: 3.945A pdb=" N LYS I2916 " --> pdb=" O THR I2912 " (cutoff:3.500A) removed outlier: 4.110A pdb=" N ALA I2917 " --> pdb=" O ALA I2913 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N ARG I2918 " --> pdb=" O LYS I2914 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ASP I2919 " --> pdb=" O GLU I2915 " (cutoff:3.500A) removed outlier: 5.235A pdb=" N ARG I2920 " --> pdb=" O LYS I2916 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N GLU I2921 " --> pdb=" O ALA I2917 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N MET I2932 " --> pdb=" O LYS I2928 " (cutoff:3.500A) removed outlier: 4.937A pdb=" N ASN I2933 " --> pdb=" O PHE I2929 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N GLY I2934 " --> pdb=" O LEU I2930 " (cutoff:3.500A) Processing helix chain 'I' and resid 3645 through 3657 Processing helix chain 'I' and resid 3667 through 3683 removed outlier: 4.427A pdb=" N ASP I3671 " --> pdb=" O HIS I3667 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N ARG I3672 " --> pdb=" O SER I3668 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N MET I3673 " --> pdb=" O PHE I3669 " (cutoff:3.500A) removed outlier: 4.223A pdb=" N ILE I3674 " --> pdb=" O GLU I3670 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ASP I3676 " --> pdb=" O ARG I3672 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N LEU I3677 " --> pdb=" O MET I3673 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N SER I3678 " --> pdb=" O ILE I3674 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ALA I3680 " --> pdb=" O ASP I3676 " (cutoff:3.500A) removed outlier: 5.124A pdb=" N GLY I3681 " --> pdb=" O LEU I3677 " (cutoff:3.500A) removed outlier: 4.578A pdb=" N GLU I3682 " --> pdb=" O SER I3678 " (cutoff:3.500A) removed outlier: 4.685A pdb=" N GLN I3683 " --> pdb=" O LYS I3679 " (cutoff:3.500A) Processing helix chain 'I' and resid 3696 through 3712 removed outlier: 3.522A pdb=" N VAL I3702 " --> pdb=" O LEU I3698 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU I3710 " --> pdb=" O SER I3706 " (cutoff:3.500A) removed outlier: 5.676A pdb=" N GLU I3712 " --> pdb=" O THR I3708 " (cutoff:3.500A) Processing helix chain 'I' and resid 3719 through 3741 removed outlier: 3.537A pdb=" N MET I3723 " --> pdb=" O ASP I3719 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ALA I3724 " --> pdb=" O TYR I3720 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N TYR I3725 " --> pdb=" O LEU I3721 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N CYS I3733 " --> pdb=" O MET I3729 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N HIS I3734 " --> pdb=" O ALA I3730 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N LEU I3735 " --> pdb=" O LYS I3731 " (cutoff:3.500A) removed outlier: 4.934A pdb=" N GLU I3736 " --> pdb=" O SER I3732 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N GLU I3737 " --> pdb=" O CYS I3733 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N GLY I3739 " --> pdb=" O LEU I3735 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N GLU I3740 " --> pdb=" O GLU I3736 " (cutoff:3.500A) Processing helix chain 'I' and resid 3752 through 3771 removed outlier: 3.715A pdb=" N TYR I3765 " --> pdb=" O GLN I3761 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N GLN I3766 " --> pdb=" O ARG I3762 " (cutoff:3.500A) removed outlier: 4.272A pdb=" N GLN I3767 " --> pdb=" O LEU I3763 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N SER I3768 " --> pdb=" O LEU I3764 " (cutoff:3.500A) Processing helix chain 'I' and resid 3772 through 3787 removed outlier: 4.457A pdb=" N GLU I3777 " --> pdb=" O ARG I3773 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N MET I3778 " --> pdb=" O GLY I3774 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N VAL I3779 " --> pdb=" O ALA I3775 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N LEU I3780 " --> pdb=" O ALA I3776 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N GLN I3781 " --> pdb=" O GLU I3777 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N ILE I3783 " --> pdb=" O VAL I3779 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N CYS I3786 " --> pdb=" O MET I3782 " (cutoff:3.500A) removed outlier: 5.181A pdb=" N LYS I3787 " --> pdb=" O ILE I3783 " (cutoff:3.500A) Processing helix chain 'I' and resid 3791 through 3806 removed outlier: 3.916A pdb=" N LYS I3799 " --> pdb=" O SER I3795 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N LEU I3800 " --> pdb=" O SER I3796 " (cutoff:3.500A) Processing helix chain 'I' and resid 3809 through 3824 Processing helix chain 'I' and resid 3826 through 3839 removed outlier: 6.906A pdb=" N GLN I3830 " --> pdb=" O VAL I3826 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N SER I3831 " --> pdb=" O GLY I3827 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ILE I3832 " --> pdb=" O PHE I3828 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N CYS I3839 " --> pdb=" O LEU I3835 " (cutoff:3.500A) Processing helix chain 'I' and resid 3843 through 3857 removed outlier: 3.672A pdb=" N LYS I3852 " --> pdb=" O GLU I3848 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLY I3855 " --> pdb=" O ASN I3851 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N GLY I3857 " --> pdb=" O ALA I3853 " (cutoff:3.500A) Processing helix chain 'I' and resid 3862 through 3869 removed outlier: 6.063A pdb=" N ILE I3866 " --> pdb=" O ASP I3862 " (cutoff:3.500A) removed outlier: 5.477A pdb=" N ASN I3867 " --> pdb=" O GLY I3863 " (cutoff:3.500A) removed outlier: 4.735A pdb=" N ARG I3868 " --> pdb=" O THR I3864 " (cutoff:3.500A) removed outlier: 5.705A pdb=" N GLN I3869 " --> pdb=" O VAL I3865 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 3862 through 3869' Processing helix chain 'I' and resid 3878 through 3893 removed outlier: 3.846A pdb=" N GLN I3882 " --> pdb=" O ASP I3878 " (cutoff:3.500A) removed outlier: 4.476A pdb=" N ASP I3883 " --> pdb=" O GLU I3879 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N CYS I3892 " --> pdb=" O LEU I3888 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLU I3893 " --> pdb=" O GLN I3889 " (cutoff:3.500A) Processing helix chain 'I' and resid 3896 through 3905 removed outlier: 5.812A pdb=" N GLN I3900 " --> pdb=" O ASN I3896 " (cutoff:3.500A) removed outlier: 4.246A pdb=" N ASN I3901 " --> pdb=" O ASN I3897 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ARG I3904 " --> pdb=" O GLN I3900 " (cutoff:3.500A) Processing helix chain 'I' and resid 3914 through 3939 removed outlier: 3.596A pdb=" N CYS I3918 " --> pdb=" O ASN I3914 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N TYR I3934 " --> pdb=" O ILE I3930 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N TRP I3935 " --> pdb=" O SER I3931 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N TYR I3936 " --> pdb=" O ASP I3932 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N TYR I3937 " --> pdb=" O PHE I3933 " (cutoff:3.500A) removed outlier: 4.915A pdb=" N GLY I3939 " --> pdb=" O TRP I3935 " (cutoff:3.500A) Processing helix chain 'I' and resid 3944 through 3970 removed outlier: 3.632A pdb=" N PHE I3951 " --> pdb=" O GLY I3947 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LYS I3953 " --> pdb=" O ARG I3949 " (cutoff:3.500A) removed outlier: 4.910A pdb=" N ALA I3954 " --> pdb=" O ASN I3950 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N GLN I3960 " --> pdb=" O SER I3956 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N GLU I3967 " --> pdb=" O ASN I3963 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N TYR I3968 " --> pdb=" O SER I3964 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N ILE I3969 " --> pdb=" O LEU I3965 " (cutoff:3.500A) Processing helix chain 'I' and resid 3973 through 3984 removed outlier: 5.251A pdb=" N ARG I3984 " --> pdb=" O LEU I3980 " (cutoff:3.500A) Processing helix chain 'I' and resid 3985 through 4006 removed outlier: 3.793A pdb=" N VAL I3990 " --> pdb=" O TRP I3986 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N GLY I3991 " --> pdb=" O ASP I3987 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N PHE I3992 " --> pdb=" O ALA I3988 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LEU I3993 " --> pdb=" O VAL I3989 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N HIS I3998 " --> pdb=" O HIS I3994 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N MET I4000 " --> pdb=" O PHE I3996 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N MET I4001 " --> pdb=" O ALA I3997 " (cutoff:3.500A) removed outlier: 4.484A pdb=" N GLN I4005 " --> pdb=" O MET I4001 " (cutoff:3.500A) removed outlier: 5.081A pdb=" N ASP I4006 " --> pdb=" O LYS I4002 " (cutoff:3.500A) Processing helix chain 'I' and resid 4009 through 4032 removed outlier: 3.617A pdb=" N MET I4026 " --> pdb=" O ASP I4022 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N LEU I4031 " --> pdb=" O LEU I4027 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N GLU I4032 " --> pdb=" O LEU I4028 " (cutoff:3.500A) Processing helix chain 'I' and resid 4038 through 4052 removed outlier: 6.164A pdb=" N ARG I4042 " --> pdb=" O GLY I4038 " (cutoff:3.500A) Processing helix chain 'I' and resid 4053 through 4072 removed outlier: 3.894A pdb=" N MET I4057 " --> pdb=" O SER I4053 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N PHE I4065 " --> pdb=" O PHE I4061 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N LYS I4067 " --> pdb=" O ASP I4063 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N LYS I4069 " --> pdb=" O PHE I4065 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ASP I4070 " --> pdb=" O LEU I4066 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N VAL I4072 " --> pdb=" O LEU I4068 " (cutoff:3.500A) Processing helix chain 'I' and resid 4074 through 4082 removed outlier: 5.099A pdb=" N TYR I4080 " --> pdb=" O ALA I4076 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N VAL I4081 " --> pdb=" O PHE I4077 " (cutoff:3.500A) removed outlier: 6.271A pdb=" N THR I4082 " --> pdb=" O GLN I4078 " (cutoff:3.500A) Processing helix chain 'I' and resid 4089 through 4101 removed outlier: 4.334A pdb=" N PHE I4093 " --> pdb=" O SER I4089 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N MET I4097 " --> pdb=" O PHE I4093 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ASP I4098 " --> pdb=" O GLN I4094 " (cutoff:3.500A) removed outlier: 4.764A pdb=" N LYS I4101 " --> pdb=" O MET I4097 " (cutoff:3.500A) Processing helix chain 'I' and resid 4104 through 4116 removed outlier: 4.990A pdb=" N GLU I4116 " --> pdb=" O LEU I4112 " (cutoff:3.500A) Processing helix chain 'I' and resid 4124 through 4134 removed outlier: 3.741A pdb=" N ASN I4130 " --> pdb=" O GLU I4126 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N PHE I4132 " --> pdb=" O PHE I4128 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N GLU I4134 " --> pdb=" O ASN I4130 " (cutoff:3.500A) Processing helix chain 'I' and resid 4135 through 4155 removed outlier: 3.565A pdb=" N PHE I4141 " --> pdb=" O ARG I4137 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N ASN I4142 " --> pdb=" O ASP I4138 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N LEU I4146 " --> pdb=" O ASN I4142 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LEU I4147 " --> pdb=" O VAL I4143 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N SER I4151 " --> pdb=" O LEU I4147 " (cutoff:3.500A) Proline residue: I4155 - end of helix Processing helix chain 'I' and resid 4157 through 4168 removed outlier: 3.508A pdb=" N GLU I4168 " --> pdb=" O LEU I4164 " (cutoff:3.500A) Processing helix chain 'I' and resid 4169 through 4175 removed outlier: 3.855A pdb=" N TYR I4173 " --> pdb=" O SER I4169 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N PHE I4174 " --> pdb=" O ILE I4170 " (cutoff:3.500A) Processing helix chain 'I' and resid 4198 through 4207 removed outlier: 4.276A pdb=" N MET I4207 " --> pdb=" O ALA I4203 " (cutoff:3.500A) Processing helix chain 'I' and resid 4208 through 4225 removed outlier: 3.745A pdb=" N SER I4213 " --> pdb=" O GLN I4209 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE I4219 " --> pdb=" O ARG I4215 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ASP I4220 " --> pdb=" O GLN I4216 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VAL I4222 " --> pdb=" O ILE I4218 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ASN I4223 " --> pdb=" O PHE I4219 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLY I4225 " --> pdb=" O VAL I4221 " (cutoff:3.500A) Processing helix chain 'I' and resid 4227 through 4252 removed outlier: 4.463A pdb=" N MET I4231 " --> pdb=" O GLU I4227 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N PHE I4234 " --> pdb=" O LYS I4230 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N VAL I4235 " --> pdb=" O MET I4231 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N PHE I4243 " --> pdb=" O GLU I4239 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN I4250 " --> pdb=" O GLN I4246 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ILE I4251 " --> pdb=" O ILE I4247 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N SER I4252 " --> pdb=" O ALA I4248 " (cutoff:3.500A) Processing helix chain 'I' and resid 4542 through 4559 removed outlier: 3.604A pdb=" N VAL I4546 " --> pdb=" O GLY I4542 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N ASN I4558 " --> pdb=" O TYR I4554 " (cutoff:3.500A) removed outlier: 4.177A 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 ALA I4570 " --> pdb=" O ALA I4566 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N PHE I4571 " --> pdb=" O LEU I4567 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N ALA I4572 " --> pdb=" O PHE I4568 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ILE I4573 " --> pdb=" O LEU I4569 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ASN I4574 " --> pdb=" O ALA I4570 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N LEU I4577 " --> pdb=" O ILE I4573 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N LEU I4578 " --> pdb=" O ASN I4574 " (cutoff:3.500A) removed outlier: 5.014A pdb=" N PHE I4579 " --> pdb=" O PHE I4575 " (cutoff:3.500A) removed outlier: 5.288A pdb=" N TYR I4580 " --> pdb=" O ILE I4576 " (cutoff:3.500A) Processing helix chain 'I' and resid 4640 through 4683 removed outlier: 4.539A pdb=" N TRP I4644 " --> pdb=" O GLU I4640 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N LEU I4648 " --> pdb=" O TRP I4644 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N LEU I4649 " --> pdb=" O CYS I4645 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N ILE I4659 " --> pdb=" O PHE I4655 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N VAL I4666 " --> pdb=" O ASN I4662 " (cutoff:3.500A) Proline residue: I4667 - end of helix removed outlier: 3.556A pdb=" N ARG I4673 " --> pdb=" O VAL I4669 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ALA I4678 " --> pdb=" O GLU I4674 " (cutoff:3.500A) Processing helix chain 'I' and resid 4696 through 4707 removed outlier: 3.995A pdb=" N GLN I4700 " --> pdb=" O ASP I4696 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N ASP I4702 " --> pdb=" O LYS I4698 " (cutoff:3.500A) removed outlier: 4.359A pdb=" N ARG I4703 " --> pdb=" O GLY I4699 " (cutoff:3.500A) removed outlier: 5.133A pdb=" N LEU I4704 " --> pdb=" O GLN I4700 " (cutoff:3.500A) removed outlier: 4.806A pdb=" N VAL I4705 " --> pdb=" O TRP I4701 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N LEU I4706 " --> pdb=" O ASP I4702 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N ASN I4707 " --> pdb=" O ARG I4703 " (cutoff:3.500A) Processing helix chain 'I' and resid 4719 through 4733 removed outlier: 3.833A pdb=" N LYS I4723 " --> pdb=" O PHE I4719 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LEU I4725 " --> pdb=" O LYS I4721 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N GLY I4729 " --> pdb=" O LEU I4725 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N ASP I4730 " --> pdb=" O ASP I4726 " (cutoff:3.500A) removed outlier: 5.090A pdb=" N ILE I4731 " --> pdb=" O LYS I4727 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N GLY I4733 " --> pdb=" O GLY I4729 " (cutoff:3.500A) Processing helix chain 'I' and resid 4734 through 4742 removed outlier: 5.305A pdb=" N GLY I4742 " --> pdb=" O ALA I4738 " (cutoff:3.500A) Processing helix chain 'I' and resid 4745 through 4755 removed outlier: 5.096A pdb=" N THR I4751 " --> pdb=" O SER I4747 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N ALA I4752 " --> pdb=" O LEU I4748 " (cutoff:3.500A) removed outlier: 4.719A pdb=" N ASN I4754 " --> pdb=" O ILE I4750 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N GLU I4755 " --> pdb=" O THR I4751 " (cutoff:3.500A) Processing helix chain 'I' and resid 4772 through 4787 removed outlier: 5.637A pdb=" N ASN I4787 " --> pdb=" O ILE I4783 " (cutoff:3.500A) Processing helix chain 'I' and resid 4788 through 4805 removed outlier: 3.571A pdb=" N SER I4799 " --> pdb=" O TYR I4795 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N HIS I4803 " --> pdb=" O SER I4799 " (cutoff:3.500A) removed outlier: 4.502A pdb=" N TYR I4804 " --> pdb=" O LEU I4800 " (cutoff:3.500A) removed outlier: 5.431A pdb=" N ASN I4805 " --> pdb=" O LEU I4801 " (cutoff:3.500A) Processing helix chain 'I' and resid 4807 through 4821 removed outlier: 4.172A pdb=" N ALA I4811 " --> pdb=" O PHE I4807 " (cutoff:3.500A) removed outlier: 5.024A pdb=" N HIS I4812 " --> pdb=" O PHE I4808 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEU I4813 " --> pdb=" O PHE I4809 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N LEU I4814 " --> pdb=" O ALA I4810 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N ASP I4815 " --> pdb=" O ALA I4811 " (cutoff:3.500A) removed outlier: 4.946A pdb=" N ILE I4816 " --> pdb=" O HIS I4812 " (cutoff:3.500A) removed outlier: 5.006A pdb=" N ALA I4817 " --> pdb=" O LEU I4813 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N MET I4818 " --> pdb=" O LEU I4814 " (cutoff:3.500A) removed outlier: 5.523A pdb=" N LYS I4821 " --> pdb=" O ALA I4817 " (cutoff:3.500A) Processing helix chain 'I' and resid 4822 through 4832 removed outlier: 3.719A pdb=" N VAL I4830 " --> pdb=" O ILE I4826 " (cutoff:3.500A) Processing helix chain 'I' and resid 4833 through 4858 removed outlier: 3.880A pdb=" N MET I4839 " --> pdb=" O LYS I4835 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N LEU I4843 " --> pdb=" O MET I4839 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N VAL I4853 " --> pdb=" O TYR I4849 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VAL I4854 " --> pdb=" O LEU I4850 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N ALA I4855 " --> pdb=" O TYR I4851 " (cutoff:3.500A) Processing helix chain 'I' and resid 4878 through 4893 removed outlier: 3.701A pdb=" N MET I4887 " --> pdb=" O TYR I4883 " (cutoff:3.500A) removed outlier: 4.860A pdb=" N VAL I4891 " --> pdb=" O MET I4887 " (cutoff:3.500A) removed outlier: 4.954A pdb=" N ARG I4892 " --> pdb=" O TYR I4888 " (cutoff:3.500A) Processing helix chain 'I' and resid 4897 through 4902 removed outlier: 4.213A pdb=" N ILE I4901 " --> pdb=" O ILE I4897 " (cutoff:3.500A) removed outlier: 6.763A 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: 3.661A pdb=" N VAL I4914 " --> pdb=" O GLU I4910 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N VAL I4915 " --> pdb=" O LEU I4911 " (cutoff:3.500A) Processing helix chain 'I' and resid 4928 through 4953 removed outlier: 3.624A pdb=" N ILE I4932 " --> pdb=" O LEU I4928 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ILE I4936 " --> pdb=" O ILE I4932 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N VAL I4950 " --> pdb=" O GLN I4946 " (cutoff:3.500A) removed outlier: 4.174A pdb=" N LYS I4951 " --> pdb=" O GLN I4947 " (cutoff:3.500A) Processing helix chain 'I' and resid 4964 through 4972 removed outlier: 4.369A pdb=" N PHE I4968 " --> pdb=" O GLY I4964 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N THR I4970 " --> pdb=" O ASP I4966 " (cutoff:3.500A) removed outlier: 4.941A pdb=" N THR I4971 " --> pdb=" O TYR I4967 " (cutoff:3.500A) Proline residue: I4972 - end of helix Processing helix chain 'I' and resid 4973 through 4981 removed outlier: 3.659A pdb=" N LEU I4980 " --> pdb=" O GLU I4976 " (cutoff:3.500A) Processing helix chain 'I' and resid 4986 through 4999 removed outlier: 3.501A pdb=" N ASN I4997 " --> pdb=" O MET I4993 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N LYS I4998 " --> pdb=" O TYR I4994 " (cutoff:3.500A) removed outlier: 5.482A pdb=" N ASP I4999 " --> pdb=" O LEU I4995 " (cutoff:3.500A) Processing helix chain 'I' and resid 5004 through 5017 removed outlier: 3.545A pdb=" N MET I5013 " --> pdb=" O TYR I5009 " (cutoff:3.500A) Processing helix chain 'I' and resid 5027 through 5033 removed outlier: 6.066A pdb=" N GLN I5031 " --> pdb=" O CYS I5027 " (cutoff:3.500A) removed outlier: 3.716A 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 'E' and resid 61 through 66 removed outlier: 4.276A pdb=" N CYS E 65 " --> pdb=" O ASP E 61 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N CYS E 66 " --> pdb=" O LEU E 62 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 61 through 66' Processing helix chain 'E' and resid 74 through 84 removed outlier: 3.670A pdb=" N ASN E 84 " --> pdb=" O GLU E 80 " (cutoff:3.500A) Processing helix chain 'E' and resid 249 through 256 removed outlier: 4.154A pdb=" N CYS E 253 " --> pdb=" O GLY E 249 " (cutoff:3.500A) removed outlier: 6.212A pdb=" N THR E 254 " --> pdb=" O GLY E 250 " (cutoff:3.500A) removed outlier: 4.705A pdb=" N HIS E 255 " --> pdb=" O ALA E 251 " (cutoff:3.500A) removed outlier: 5.080A 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: 6.156A pdb=" N THR E 312 " --> pdb=" O HIS E 308 " (cutoff:3.500A) removed outlier: 4.194A 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: 4.079A pdb=" N LEU E 369 " --> pdb=" O LYS E 365 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N VAL E 371 " --> pdb=" O LEU E 367 " (cutoff:3.500A) Processing helix chain 'E' and resid 395 through 422 removed outlier: 3.674A pdb=" N GLN E 399 " --> pdb=" O GLN E 395 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N ARG E 402 " --> pdb=" O SER E 398 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N MET E 403 " --> pdb=" O GLN E 399 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N GLN E 413 " --> pdb=" O GLY E 409 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N PHE E 414 " --> pdb=" O LEU E 410 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N LYS E 416 " --> pdb=" O ASN E 412 " (cutoff:3.500A) removed outlier: 4.726A pdb=" N GLY E 417 " --> pdb=" O GLN E 413 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N PHE E 421 " --> pdb=" O GLY E 417 " (cutoff:3.500A) Processing helix chain 'E' and resid 437 through 453 removed outlier: 4.579A pdb=" N VAL E 441 " --> pdb=" O PRO E 437 " (cutoff:3.500A) Processing helix chain 'E' and resid 461 through 482 removed outlier: 3.707A pdb=" N SER E 466 " --> pdb=" O GLU E 462 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N ARG E 474 " --> pdb=" O SER E 470 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N PHE E 478 " --> pdb=" O ARG E 474 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N GLN E 479 " --> pdb=" O GLN E 475 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N GLU E 480 " --> pdb=" O SER E 476 " (cutoff:3.500A) removed outlier: 4.576A pdb=" N GLU E 481 " --> pdb=" O LEU E 477 " (cutoff:3.500A) removed outlier: 4.784A pdb=" N GLY E 482 " --> pdb=" O PHE E 478 " (cutoff:3.500A) Processing helix chain 'E' and resid 483 through 495 removed outlier: 4.395A pdb=" N VAL E 487 " --> pdb=" O MET E 483 " (cutoff:3.500A) Processing helix chain 'E' and resid 499 through 506 removed outlier: 6.049A pdb=" N PHE E 503 " --> pdb=" O THR E 499 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ALA E 504 " --> pdb=" O ALA E 500 " (cutoff:3.500A) removed outlier: 4.721A pdb=" N GLU E 505 " --> pdb=" O ALA E 501 " (cutoff:3.500A) removed outlier: 4.845A pdb=" N TYR E 506 " --> pdb=" O HIS E 502 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 499 through 506' Processing helix chain 'E' and resid 508 through 531 removed outlier: 4.011A pdb=" N ALA E 512 " --> pdb=" O GLY E 508 " (cutoff:3.500A) removed outlier: 6.005A pdb=" N GLU E 513 " --> pdb=" O GLU E 509 " (cutoff:3.500A) removed outlier: 4.703A pdb=" N SER E 514 " --> pdb=" O GLU E 510 " (cutoff:3.500A) removed outlier: 4.796A pdb=" N LYS E 516 " --> pdb=" O ALA E 512 " (cutoff:3.500A) removed outlier: 5.345A pdb=" N GLU E 517 " --> pdb=" O GLU E 513 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ILE E 518 " --> pdb=" O SER E 514 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N TYR E 523 " --> pdb=" O VAL E 519 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LEU E 529 " --> pdb=" O LEU E 525 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N ILE E 530 " --> pdb=" O LEU E 526 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N ARG E 531 " --> pdb=" O ALA E 527 " (cutoff:3.500A) Processing helix chain 'E' and resid 533 through 541 removed outlier: 4.404A pdb=" N CYS E 537 " --> pdb=" O ASN E 533 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N LEU E 539 " --> pdb=" O ALA E 535 " (cutoff:3.500A) removed outlier: 4.717A pdb=" N PHE E 540 " --> pdb=" O ASN E 536 " (cutoff:3.500A) removed outlier: 4.904A pdb=" N SER E 541 " --> pdb=" O CYS E 537 " (cutoff:3.500A) Processing helix chain 'E' and resid 543 through 551 removed outlier: 3.745A pdb=" N VAL E 548 " --> pdb=" O LEU E 544 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N SER E 549 " --> pdb=" O ASP E 545 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N LYS E 550 " --> pdb=" O TRP E 546 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N LEU E 551 " --> pdb=" O VAL E 547 " (cutoff:3.500A) Processing helix chain 'E' and resid 558 through 571 removed outlier: 4.249A pdb=" N GLU E 562 " --> pdb=" O SER E 558 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N ILE E 569 " --> pdb=" O TYR E 565 " (cutoff:3.500A) removed outlier: 4.659A pdb=" N GLU E 570 " --> pdb=" O CYS E 566 " (cutoff:3.500A) removed outlier: 4.169A pdb=" N SER E 571 " --> pdb=" O VAL E 567 " (cutoff:3.500A) Processing helix chain 'E' and resid 572 through 578 removed outlier: 3.608A pdb=" N ILE E 577 " --> pdb=" O GLU E 573 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N ILE E 578 " --> pdb=" O VAL E 574 " (cutoff:3.500A) Processing helix chain 'E' and resid 579 through 593 removed outlier: 6.767A pdb=" N ILE E 583 " --> pdb=" O GLN E 579 " (cutoff:3.500A) Processing helix chain 'E' and resid 596 through 609 removed outlier: 4.308A pdb=" N LEU E 600 " --> pdb=" O ASN E 596 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N LEU E 603 " --> pdb=" O VAL E 599 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N CYS E 607 " --> pdb=" O LEU E 603 " (cutoff:3.500A) removed outlier: 4.217A pdb=" N VAL E 608 " --> pdb=" O CYS E 604 " (cutoff:3.500A) removed outlier: 4.933A pdb=" N CYS E 609 " --> pdb=" O SER E 605 " (cutoff:3.500A) Processing helix chain 'E' and resid 614 through 625 removed outlier: 3.843A pdb=" N GLN E 618 " --> pdb=" O VAL E 614 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N THR E 622 " --> pdb=" O GLN E 618 " (cutoff:3.500A) Processing helix chain 'E' and resid 865 through 890 removed outlier: 3.606A pdb=" N ILE E 870 " --> pdb=" O HIS E 866 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N GLU E 872 " --> pdb=" O GLU E 868 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N LYS E 873 " --> pdb=" O ARG E 869 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ASN E 877 " --> pdb=" O LYS E 873 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ARG E 886 " --> pdb=" O TRP E 882 " (cutoff:3.500A) Processing helix chain 'E' and resid 914 through 936 removed outlier: 3.968A pdb=" N ASN E 919 " --> pdb=" O GLU E 915 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N TYR E 920 " --> pdb=" O PRO E 916 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N THR E 928 " --> pdb=" O MET E 924 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N ALA E 934 " --> pdb=" O LYS E 930 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU E 935 " --> pdb=" O THR E 931 " (cutoff:3.500A) removed outlier: 5.449A pdb=" N GLY E 936 " --> pdb=" O LEU E 932 " (cutoff:3.500A) Processing helix chain 'E' and resid 944 through 950 removed outlier: 4.561A pdb=" N ASP E 948 " --> pdb=" O GLU E 944 " (cutoff:3.500A) Processing helix chain 'E' and resid 956 through 961 removed outlier: 3.907A pdb=" N MET E 960 " --> pdb=" O PRO E 956 " (cutoff:3.500A) removed outlier: 5.307A pdb=" N MET E 961 " --> pdb=" O LYS E 957 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 956 through 961' Processing helix chain 'E' and resid 980 through 1001 removed outlier: 4.057A pdb=" N LEU E 984 " --> pdb=" O ALA E 980 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N ASP E 986 " --> pdb=" O THR E 982 " (cutoff:3.500A) Processing helix chain 'E' and resid 1028 through 1050 removed outlier: 3.628A pdb=" N LEU E1039 " --> pdb=" O ASN E1035 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N GLN E1041 " --> pdb=" O ASP E1037 " (cutoff:3.500A) removed outlier: 4.695A pdb=" N ALA E1042 " --> pdb=" O SER E1038 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N VAL E1043 " --> pdb=" O LEU E1039 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ARG E1044 " --> pdb=" O CYS E1040 " (cutoff:3.500A) removed outlier: 4.501A pdb=" N THR E1045 " --> pdb=" O GLN E1041 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N GLY E1050 " --> pdb=" O LEU E1046 " (cutoff:3.500A) Processing helix chain 'E' and resid 1574 through 1580 removed outlier: 4.419A pdb=" N ALA E1578 " --> pdb=" O PRO E1574 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N MET E1579 " --> pdb=" O LEU E1575 " (cutoff:3.500A) removed outlier: 3.504A 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 Processing helix chain 'E' and resid 1658 through 1675 removed outlier: 3.737A pdb=" N TYR E1670 " --> pdb=" O THR E1666 " (cutoff:3.500A) removed outlier: 4.771A pdb=" N ARG E1671 " --> pdb=" O LEU E1667 " (cutoff:3.500A) Processing helix chain 'E' and resid 1678 through 1690 removed outlier: 3.843A pdb=" N ALA E1684 " --> pdb=" O ARG E1680 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N CYS E1686 " --> pdb=" O ALA E1682 " (cutoff:3.500A) removed outlier: 4.584A pdb=" N SER E1687 " --> pdb=" O HIS E1683 " (cutoff:3.500A) removed outlier: 4.541A pdb=" N HIS E1688 " --> pdb=" O ALA E1684 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N VAL E1689 " --> pdb=" O LEU E1685 " (cutoff:3.500A) Processing helix chain 'E' and resid 1691 through 1701 removed outlier: 4.359A pdb=" N LEU E1695 " --> pdb=" O GLN E1691 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N LEU E1698 " --> pdb=" O LEU E1694 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N GLU E1699 " --> pdb=" O LEU E1695 " (cutoff:3.500A) removed outlier: 5.721A pdb=" N ALA E1701 " --> pdb=" O ALA E1697 " (cutoff:3.500A) Processing helix chain 'E' and resid 1707 through 1724 removed outlier: 3.927A pdb=" N TYR E1711 " --> pdb=" O LEU E1707 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N TYR E1712 " --> pdb=" O ARG E1708 " (cutoff:3.500A) removed outlier: 4.996A pdb=" N ASP E1713 " --> pdb=" O ALA E1709 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N LEU E1714 " --> pdb=" O GLY E1710 " (cutoff:3.500A) removed outlier: 4.591A pdb=" N ILE E1716 " --> pdb=" O TYR E1712 " (cutoff:3.500A) removed outlier: 5.475A pdb=" N GLU E1721 " --> pdb=" O SER E1717 " (cutoff:3.500A) removed outlier: 6.397A pdb=" N SER E1722 " --> pdb=" O ILE E1718 " (cutoff:3.500A) removed outlier: 4.865A pdb=" N ALA E1723 " --> pdb=" O HIS E1719 " (cutoff:3.500A) Processing helix chain 'E' and resid 1725 through 1732 removed outlier: 4.039A pdb=" N MET E1730 " --> pdb=" O SER E1726 " (cutoff:3.500A) removed outlier: 4.612A pdb=" N SER E1732 " --> pdb=" O ARG E1728 " (cutoff:3.500A) Processing helix chain 'E' and resid 1739 through 1745 removed outlier: 4.399A pdb=" N ILE E1745 " --> pdb=" O GLU E1741 " (cutoff:3.500A) Processing helix chain 'E' and resid 1754 through 1759 removed outlier: 3.892A pdb=" N ARG E1759 " --> pdb=" O GLY E1755 " (cutoff:3.500A) Processing helix chain 'E' and resid 1803 through 1825 removed outlier: 3.521A pdb=" N ARG E1813 " --> pdb=" O ASP E1809 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N MET E1814 " --> pdb=" O LYS E1810 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N LEU E1815 " --> pdb=" O ALA E1811 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N GLN E1824 " --> pdb=" O ARG E1820 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N HIS E1825 " --> pdb=" O ASP E1821 " (cutoff:3.500A) Processing helix chain 'E' and resid 1833 through 1852 removed outlier: 3.515A pdb=" N VAL E1839 " --> pdb=" O GLU E1835 " (cutoff:3.500A) Proline residue: E1840 - end of helix removed outlier: 4.573A pdb=" N LYS E1843 " --> pdb=" O VAL E1839 " (cutoff:3.500A) Processing helix chain 'E' and resid 1855 through 1866 removed outlier: 3.682A pdb=" N LYS E1864 " --> pdb=" O LYS E1860 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N MET E1865 " --> pdb=" O GLN E1861 " (cutoff:3.500A) removed outlier: 5.062A pdb=" N ILE E1866 " --> pdb=" O ILE E1862 " (cutoff:3.500A) Processing helix chain 'E' and resid 1933 through 1982 removed outlier: 4.324A pdb=" N LEU E1937 " --> pdb=" O GLU E1933 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N GLN E1938 " --> pdb=" O SER E1934 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N TYR E1945 " --> pdb=" O ASN E1941 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N PHE E1946 " --> pdb=" O LEU E1942 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N GLU E1963 " --> pdb=" O ALA E1959 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N ARG E1964 " --> pdb=" O ALA E1960 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N LYS E1968 " --> pdb=" O ARG E1964 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALA E1978 " --> pdb=" O ARG E1974 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LEU E1979 " --> pdb=" O SER E1975 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N LEU E1980 " --> pdb=" O ARG E1976 " (cutoff:3.500A) Processing helix chain 'E' and resid 1987 through 2000 removed outlier: 3.512A pdb=" N THR E1991 " --> pdb=" O SER E1987 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N THR E1995 " --> pdb=" O THR E1991 " (cutoff:3.500A) removed outlier: 4.639A pdb=" N ARG E1996 " --> pdb=" O ALA E1992 " (cutoff:3.500A) removed outlier: 4.896A pdb=" N GLU E1997 " --> pdb=" O ARG E1993 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N PHE E1998 " --> pdb=" O ARG E1994 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N SER E2000 " --> pdb=" O ARG E1996 " (cutoff:3.500A) Processing helix chain 'E' and resid 2001 through 2015 removed outlier: 3.616A pdb=" N HIS E2011 " --> pdb=" O ASN E2007 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N PHE E2012 " --> pdb=" O MET E2008 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LYS E2013 " --> pdb=" O LEU E2009 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N GLU E2015 " --> pdb=" O HIS E2011 " (cutoff:3.500A) Processing helix chain 'E' and resid 2024 through 2043 removed outlier: 3.803A pdb=" N ARG E2028 " --> pdb=" O PRO E2024 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N GLN E2029 " --> pdb=" O GLU E2025 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ASP E2030 " --> pdb=" O ASP E2026 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N LEU E2031 " --> pdb=" O ILE E2027 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N GLN E2032 " --> pdb=" O ARG E2028 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N GLY E2043 " --> pdb=" O LEU E2039 " (cutoff:3.500A) Processing helix chain 'E' and resid 2093 through 2109 removed outlier: 3.968A pdb=" N VAL E2103 " --> pdb=" O SER E2099 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N ASP E2109 " --> pdb=" O TRP E2105 " (cutoff:3.500A) Processing helix chain 'E' and resid 2113 through 2130 removed outlier: 3.874A pdb=" N VAL E2117 " --> pdb=" O SER E2113 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N LEU E2123 " --> pdb=" O ALA E2119 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ARG E2126 " --> pdb=" O SER E2122 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N TYR E2128 " --> pdb=" O LEU E2124 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N GLY E2130 " --> pdb=" O ARG E2126 " (cutoff:3.500A) Processing helix chain 'E' and resid 2131 through 2138 removed outlier: 3.567A pdb=" N ALA E2137 " --> pdb=" O GLU E2133 " (cutoff:3.500A) Processing helix chain 'E' and resid 2148 through 2169 removed outlier: 3.638A pdb=" N SER E2154 " --> pdb=" O GLU E2150 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N CYS E2158 " --> pdb=" O SER E2154 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N GLY E2160 " --> pdb=" O LEU E2156 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N GLN E2161 " --> pdb=" O GLU E2157 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N ILE E2162 " --> pdb=" O CYS E2158 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N ILE E2167 " --> pdb=" O ARG E2163 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N VAL E2168 " --> pdb=" O SER E2164 " (cutoff:3.500A) removed outlier: 5.455A pdb=" N GLN E2169 " --> pdb=" O LEU E2165 " (cutoff:3.500A) Processing helix chain 'E' and resid 2171 through 2189 removed outlier: 3.598A pdb=" N ASN E2176 " --> pdb=" O PRO E2172 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N LEU E2177 " --> pdb=" O GLN E2173 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N ASN E2187 " --> pdb=" O GLY E2183 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N ASN E2188 " --> pdb=" O ASN E2184 " (cutoff:3.500A) removed outlier: 5.900A 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: 3.594A pdb=" N GLY E2202 " --> pdb=" O MET E2198 " (cutoff:3.500A) Processing helix chain 'E' and resid 2203 through 2216 removed outlier: 3.933A pdb=" N ASN E2213 " --> pdb=" O GLU E2209 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N VAL E2214 " --> pdb=" O VAL E2210 " (cutoff:3.500A) Processing helix chain 'E' and resid 2225 through 2243 removed outlier: 3.988A pdb=" N VAL E2229 " --> pdb=" O PHE E2225 " (cutoff:3.500A) removed outlier: 6.201A pdb=" N THR E2230 " --> pdb=" O PRO E2226 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N SER E2231 " --> pdb=" O LYS E2227 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N TYR E2238 " --> pdb=" O ARG E2234 " (cutoff:3.500A) removed outlier: 5.219A pdb=" N SER E2243 " --> pdb=" O PHE E2239 " (cutoff:3.500A) Processing helix chain 'E' and resid 2244 through 2255 removed outlier: 5.047A pdb=" N ARG E2248 " --> pdb=" O ARG E2244 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ASP E2252 " --> pdb=" O ARG E2248 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N HIS E2253 " --> pdb=" O SER E2249 " (cutoff:3.500A) removed outlier: 5.277A pdb=" N SER E2255 " --> pdb=" O PHE E2251 " (cutoff:3.500A) Processing helix chain 'E' and resid 2256 through 2265 removed outlier: 4.098A pdb=" N ASN E2260 " --> pdb=" O TYR E2256 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N GLY E2262 " --> pdb=" O LEU E2258 " (cutoff:3.500A) removed outlier: 4.898A pdb=" N ILE E2263 " --> pdb=" O GLU E2259 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N GLY E2264 " --> pdb=" O ASN E2260 " (cutoff:3.500A) removed outlier: 4.740A pdb=" N LEU E2265 " --> pdb=" O SER E2261 " (cutoff:3.500A) Processing helix chain 'E' and resid 2271 through 2282 removed outlier: 3.864A pdb=" N VAL E2280 " --> pdb=" O ALA E2276 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N ILE E2281 " --> pdb=" O ALA E2277 " (cutoff:3.500A) removed outlier: 5.135A pdb=" N ASP E2282 " --> pdb=" O ALA E2278 " (cutoff:3.500A) Processing helix chain 'E' and resid 2284 through 2290 removed outlier: 5.779A pdb=" N LEU E2288 " --> pdb=" O ASN E2284 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N ALA E2289 " --> pdb=" O GLU E2285 " (cutoff:3.500A) Processing helix chain 'E' and resid 2291 through 2308 removed outlier: 5.735A pdb=" N LEU E2295 " --> pdb=" O GLN E2291 " (cutoff:3.500A) removed outlier: 4.822A pdb=" N GLU E2296 " --> pdb=" O GLU E2292 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N LYS E2297 " --> pdb=" O GLN E2293 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N VAL E2299 " --> pdb=" O LEU E2295 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N SER E2300 " --> pdb=" O GLU E2296 " (cutoff:3.500A) Processing helix chain 'E' and resid 2310 through 2317 removed outlier: 3.949A pdb=" N ALA E2315 " --> pdb=" O PRO E2311 " (cutoff:3.500A) removed outlier: 4.496A pdb=" N LYS E2316 " --> pdb=" O MET E2312 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N GLY E2317 " --> pdb=" O LEU E2313 " (cutoff:3.500A) Processing helix chain 'E' and resid 2324 through 2340 removed outlier: 3.959A pdb=" N GLU E2329 " --> pdb=" O PRO E2325 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N LEU E2332 " --> pdb=" O GLY E2328 " (cutoff:3.500A) removed outlier: 4.976A pdb=" N ASP E2333 " --> pdb=" O GLU E2329 " (cutoff:3.500A) removed outlier: 5.237A pdb=" N PHE E2334 " --> pdb=" O ARG E2330 " (cutoff:3.500A) removed outlier: 6.198A pdb=" N LEU E2335 " --> pdb=" O TYR E2331 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ALA E2338 " --> pdb=" O PHE E2334 " (cutoff:3.500A) removed outlier: 4.374A pdb=" N VAL E2339 " --> pdb=" O LEU E2335 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N PHE E2340 " --> pdb=" O ARG E2336 " (cutoff:3.500A) Processing helix chain 'E' and resid 2346 through 2361 removed outlier: 5.108A pdb=" N VAL E2352 " --> pdb=" O GLU E2348 " (cutoff:3.500A) removed outlier: 4.496A pdb=" N VAL E2353 " --> pdb=" O ASN E2349 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N LEU E2356 " --> pdb=" O VAL E2352 " (cutoff:3.500A) removed outlier: 4.119A pdb=" N ARG E2359 " --> pdb=" O ARG E2355 " (cutoff:3.500A) removed outlier: 3.807A 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: 3.851A pdb=" N ILE E2380 " --> pdb=" O LEU E2376 " (cutoff:3.500A) removed outlier: 3.663A 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: 4.452A pdb=" N ALA E2421 " --> pdb=" O HIS E2417 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N LEU E2433 " --> pdb=" O LEU E2429 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ARG E2435 " --> pdb=" O ASP E2431 " (cutoff:3.500A) Processing helix chain 'E' and resid 2440 through 2447 removed outlier: 4.075A pdb=" N ALA E2445 " --> pdb=" O HIS E2441 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N GLY E2446 " --> pdb=" O LEU E2442 " (cutoff:3.500A) removed outlier: 4.170A pdb=" N LYS E2447 " --> pdb=" O ILE E2443 " (cutoff:3.500A) Processing helix chain 'E' and resid 2448 through 2462 removed outlier: 3.542A pdb=" N ARG E2452 " --> pdb=" O GLY E2448 " (cutoff:3.500A) removed outlier: 3.954A 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: 6.433A pdb=" N VAL E2467 " --> pdb=" O LEU E2463 " (cutoff:3.500A) Proline residue: E2473 - end of helix Processing helix chain 'E' and resid 2748 through 2774 removed outlier: 3.526A pdb=" N ASP E2752 " --> pdb=" O PRO E2748 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N SER E2753 " --> pdb=" O GLU E2749 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N PHE E2754 " --> pdb=" O LYS E2750 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N PHE E2768 " --> pdb=" O GLU E2764 " (cutoff:3.500A) Processing helix chain 'E' and resid 2798 through 2810 removed outlier: 3.699A pdb=" N LYS E2802 " --> pdb=" O SER E2798 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N GLU E2803 " --> pdb=" O GLU E2799 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N ILE E2804 " --> pdb=" O LYS E2800 " (cutoff:3.500A) removed outlier: 4.218A pdb=" N TYR E2805 " --> pdb=" O ASP E2801 " (cutoff:3.500A) removed outlier: 4.336A pdb=" N TRP E2807 " --> pdb=" O GLU E2803 " (cutoff:3.500A) Proline residue: E2808 - end of helix Processing helix chain 'E' and resid 2811 through 2820 removed outlier: 3.999A pdb=" N ALA E2815 " --> pdb=" O GLU E2811 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ALA E2818 " --> pdb=" O LYS E2814 " (cutoff:3.500A) Processing helix chain 'E' and resid 2868 through 2898 removed outlier: 4.285A pdb=" N MET E2874 " --> pdb=" O GLU E2870 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ALA E2875 " --> pdb=" O LEU E2871 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N GLU E2880 " --> pdb=" O GLU E2876 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N TRP E2886 " --> pdb=" O TYR E2882 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ALA E2896 " --> pdb=" O GLN E2892 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N LYS E2897 " --> pdb=" O GLU E2893 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N GLY E2898 " --> pdb=" O LEU E2894 " (cutoff:3.500A) Processing helix chain 'E' and resid 2912 through 2934 removed outlier: 3.944A pdb=" N LYS E2916 " --> pdb=" O THR E2912 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N ALA E2917 " --> pdb=" O ALA E2913 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N ARG E2918 " --> pdb=" O LYS E2914 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ASP E2919 " --> pdb=" O GLU E2915 " (cutoff:3.500A) removed outlier: 5.235A pdb=" N ARG E2920 " --> pdb=" O LYS E2916 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N GLU E2921 " --> pdb=" O ALA E2917 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N MET E2932 " --> pdb=" O LYS E2928 " (cutoff:3.500A) removed outlier: 4.937A pdb=" N ASN E2933 " --> pdb=" O PHE E2929 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N GLY E2934 " --> pdb=" O LEU E2930 " (cutoff:3.500A) Processing helix chain 'E' and resid 3645 through 3657 Processing helix chain 'E' and resid 3667 through 3683 removed outlier: 4.428A pdb=" N ASP E3671 " --> pdb=" O HIS E3667 " (cutoff:3.500A) removed outlier: 4.626A pdb=" N ARG E3672 " --> pdb=" O SER E3668 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N MET E3673 " --> pdb=" O PHE E3669 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N ILE E3674 " --> pdb=" O GLU E3670 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ASP E3676 " --> pdb=" O ARG E3672 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N LEU E3677 " --> pdb=" O MET E3673 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N SER E3678 " --> pdb=" O ILE E3674 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N ALA E3680 " --> pdb=" O ASP E3676 " (cutoff:3.500A) removed outlier: 5.125A pdb=" N GLY E3681 " --> pdb=" O LEU E3677 " (cutoff:3.500A) removed outlier: 4.577A pdb=" N GLU E3682 " --> pdb=" O SER E3678 " (cutoff:3.500A) removed outlier: 4.684A pdb=" N GLN E3683 " --> pdb=" O LYS E3679 " (cutoff:3.500A) Processing helix chain 'E' and resid 3696 through 3712 removed outlier: 3.522A pdb=" N VAL E3702 " --> pdb=" O LEU E3698 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU E3710 " --> pdb=" O SER E3706 " (cutoff:3.500A) removed outlier: 5.676A pdb=" N GLU E3712 " --> pdb=" O THR E3708 " (cutoff:3.500A) Processing helix chain 'E' and resid 3719 through 3741 removed outlier: 3.537A pdb=" N MET E3723 " --> pdb=" O ASP E3719 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N ALA E3724 " --> pdb=" O TYR E3720 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N TYR E3725 " --> pdb=" O LEU E3721 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N CYS E3733 " --> pdb=" O MET E3729 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N HIS E3734 " --> pdb=" O ALA E3730 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N LEU E3735 " --> pdb=" O LYS E3731 " (cutoff:3.500A) removed outlier: 4.935A pdb=" N GLU E3736 " --> pdb=" O SER E3732 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N GLU E3737 " --> pdb=" O CYS E3733 " (cutoff:3.500A) removed outlier: 5.458A pdb=" N GLY E3739 " --> pdb=" O LEU E3735 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N GLU E3740 " --> pdb=" O GLU E3736 " (cutoff:3.500A) Processing helix chain 'E' and resid 3752 through 3771 removed outlier: 3.715A pdb=" N TYR E3765 " --> pdb=" O GLN E3761 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N GLN E3766 " --> pdb=" O ARG E3762 " (cutoff:3.500A) removed outlier: 4.273A pdb=" N GLN E3767 " --> pdb=" O LEU E3763 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N SER E3768 " --> pdb=" O LEU E3764 " (cutoff:3.500A) Processing helix chain 'E' and resid 3772 through 3787 removed outlier: 4.457A pdb=" N GLU E3777 " --> pdb=" O ARG E3773 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N MET E3778 " --> pdb=" O GLY E3774 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N VAL E3779 " --> pdb=" O ALA E3775 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N LEU E3780 " --> pdb=" O ALA E3776 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N GLN E3781 " --> pdb=" O GLU E3777 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N ILE E3783 " --> pdb=" O VAL E3779 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N CYS E3786 " --> pdb=" O MET E3782 " (cutoff:3.500A) removed outlier: 5.181A pdb=" N LYS E3787 " --> pdb=" O ILE E3783 " (cutoff:3.500A) Processing helix chain 'E' and resid 3791 through 3806 removed outlier: 3.917A pdb=" N LYS E3799 " --> pdb=" O SER E3795 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N LEU E3800 " --> pdb=" O SER E3796 " (cutoff:3.500A) Processing helix chain 'E' and resid 3809 through 3824 Processing helix chain 'E' and resid 3826 through 3839 removed outlier: 6.906A pdb=" N GLN E3830 " --> pdb=" O VAL E3826 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N SER E3831 " --> pdb=" O GLY E3827 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ILE E3832 " --> pdb=" O PHE E3828 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N CYS E3839 " --> pdb=" O LEU E3835 " (cutoff:3.500A) Processing helix chain 'E' and resid 3843 through 3857 removed outlier: 3.673A pdb=" N LYS E3852 " --> pdb=" O GLU E3848 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLY E3855 " --> pdb=" O ASN E3851 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N GLY E3857 " --> pdb=" O ALA E3853 " (cutoff:3.500A) Processing helix chain 'E' and resid 3862 through 3869 removed outlier: 6.063A pdb=" N ILE E3866 " --> pdb=" O ASP E3862 " (cutoff:3.500A) removed outlier: 5.477A pdb=" N ASN E3867 " --> pdb=" O GLY E3863 " (cutoff:3.500A) removed outlier: 4.734A pdb=" N ARG E3868 " --> pdb=" O THR E3864 " (cutoff:3.500A) removed outlier: 5.705A pdb=" N GLN E3869 " --> pdb=" O VAL E3865 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 3862 through 3869' Processing helix chain 'E' and resid 3878 through 3893 removed outlier: 3.847A pdb=" N GLN E3882 " --> pdb=" O ASP E3878 " (cutoff:3.500A) removed outlier: 4.475A pdb=" N ASP E3883 " --> pdb=" O GLU E3879 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N CYS E3892 " --> pdb=" O LEU E3888 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N GLU E3893 " --> pdb=" O GLN E3889 " (cutoff:3.500A) Processing helix chain 'E' and resid 3896 through 3905 removed outlier: 5.812A pdb=" N GLN E3900 " --> pdb=" O ASN E3896 " (cutoff:3.500A) removed outlier: 4.245A pdb=" N ASN E3901 " --> pdb=" O ASN E3897 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ARG E3904 " --> pdb=" O GLN E3900 " (cutoff:3.500A) Processing helix chain 'E' and resid 3914 through 3939 removed outlier: 3.597A pdb=" N CYS E3918 " --> pdb=" O ASN E3914 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N TYR E3934 " --> pdb=" O ILE E3930 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N TRP E3935 " --> pdb=" O SER E3931 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N TYR E3936 " --> pdb=" O ASP E3932 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N TYR E3937 " --> pdb=" O PHE E3933 " (cutoff:3.500A) removed outlier: 4.916A pdb=" N GLY E3939 " --> pdb=" O TRP E3935 " (cutoff:3.500A) Processing helix chain 'E' and resid 3944 through 3970 removed outlier: 3.631A pdb=" N PHE E3951 " --> pdb=" O GLY E3947 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N LYS E3953 " --> pdb=" O ARG E3949 " (cutoff:3.500A) removed outlier: 4.910A pdb=" N ALA E3954 " --> pdb=" O ASN E3950 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N GLN E3960 " --> pdb=" O SER E3956 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N GLU E3967 " --> pdb=" O ASN E3963 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N TYR E3968 " --> pdb=" O SER E3964 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N ILE E3969 " --> pdb=" O LEU E3965 " (cutoff:3.500A) Processing helix chain 'E' and resid 3973 through 3984 removed outlier: 5.251A pdb=" N ARG E3984 " --> pdb=" O LEU E3980 " (cutoff:3.500A) Processing helix chain 'E' and resid 3985 through 4006 removed outlier: 3.794A pdb=" N VAL E3990 " --> pdb=" O TRP E3986 " (cutoff:3.500A) removed outlier: 4.271A pdb=" N GLY E3991 " --> pdb=" O ASP E3987 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N PHE E3992 " --> pdb=" O ALA E3988 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LEU E3993 " --> pdb=" O VAL E3989 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N HIS E3998 " --> pdb=" O HIS E3994 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N MET E4000 " --> pdb=" O PHE E3996 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N MET E4001 " --> pdb=" O ALA E3997 " (cutoff:3.500A) removed outlier: 4.484A pdb=" N GLN E4005 " --> pdb=" O MET E4001 " (cutoff:3.500A) removed outlier: 5.081A pdb=" N ASP E4006 " --> pdb=" O LYS E4002 " (cutoff:3.500A) Processing helix chain 'E' and resid 4009 through 4032 removed outlier: 3.618A pdb=" N MET E4026 " --> pdb=" O ASP E4022 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N LEU E4031 " --> pdb=" O LEU E4027 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N GLU E4032 " --> pdb=" O LEU E4028 " (cutoff:3.500A) Processing helix chain 'E' and resid 4038 through 4052 removed outlier: 6.164A pdb=" N ARG E4042 " --> pdb=" O GLY E4038 " (cutoff:3.500A) Processing helix chain 'E' and resid 4053 through 4072 removed outlier: 3.894A pdb=" N MET E4057 " --> pdb=" O SER E4053 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N PHE E4065 " --> pdb=" O PHE E4061 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N LYS E4067 " --> pdb=" O ASP E4063 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N LYS E4069 " --> pdb=" O PHE E4065 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ASP E4070 " --> pdb=" O LEU E4066 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N VAL E4072 " --> pdb=" O LEU E4068 " (cutoff:3.500A) Processing helix chain 'E' and resid 4074 through 4082 removed outlier: 5.099A pdb=" N TYR E4080 " --> pdb=" O ALA E4076 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N VAL E4081 " --> pdb=" O PHE E4077 " (cutoff:3.500A) removed outlier: 6.271A pdb=" N THR E4082 " --> pdb=" O GLN E4078 " (cutoff:3.500A) Processing helix chain 'E' and resid 4089 through 4101 removed outlier: 4.333A pdb=" N PHE E4093 " --> pdb=" O SER E4089 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N MET E4097 " --> pdb=" O PHE E4093 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ASP E4098 " --> pdb=" O GLN E4094 " (cutoff:3.500A) removed outlier: 4.763A pdb=" N LYS E4101 " --> pdb=" O MET E4097 " (cutoff:3.500A) Processing helix chain 'E' and resid 4104 through 4116 removed outlier: 4.990A pdb=" N GLU E4116 " --> pdb=" O LEU E4112 " (cutoff:3.500A) Processing helix chain 'E' and resid 4124 through 4134 removed outlier: 3.740A pdb=" N ASN E4130 " --> pdb=" O GLU E4126 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N PHE E4132 " --> pdb=" O PHE E4128 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N GLU E4134 " --> pdb=" O ASN E4130 " (cutoff:3.500A) Processing helix chain 'E' and resid 4135 through 4155 removed outlier: 3.564A pdb=" N PHE E4141 " --> pdb=" O ARG E4137 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N ASN E4142 " --> pdb=" O ASP E4138 " (cutoff:3.500A) removed outlier: 4.182A pdb=" N LEU E4146 " --> pdb=" O ASN E4142 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LEU E4147 " --> pdb=" O VAL E4143 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N SER E4151 " --> pdb=" O LEU E4147 " (cutoff:3.500A) Proline residue: E4155 - end of helix Processing helix chain 'E' and resid 4157 through 4168 removed outlier: 3.507A pdb=" N GLU E4168 " --> pdb=" O LEU E4164 " (cutoff:3.500A) Processing helix chain 'E' and resid 4169 through 4175 removed outlier: 3.855A pdb=" N TYR E4173 " --> pdb=" O SER E4169 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N PHE E4174 " --> pdb=" O ILE E4170 " (cutoff:3.500A) Processing helix chain 'E' and resid 4198 through 4207 removed outlier: 4.276A pdb=" N MET E4207 " --> pdb=" O ALA E4203 " (cutoff:3.500A) Processing helix chain 'E' and resid 4208 through 4225 removed outlier: 3.745A pdb=" N SER E4213 " --> pdb=" O GLN E4209 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE E4219 " --> pdb=" O ARG E4215 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ASP E4220 " --> pdb=" O GLN E4216 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL E4222 " --> pdb=" O ILE E4218 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ASN E4223 " --> pdb=" O PHE E4219 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N GLY E4225 " --> pdb=" O VAL E4221 " (cutoff:3.500A) Processing helix chain 'E' and resid 4227 through 4252 removed outlier: 4.462A pdb=" N MET E4231 " --> pdb=" O GLU E4227 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N PHE E4234 " --> pdb=" O LYS E4230 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N VAL E4235 " --> pdb=" O MET E4231 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N PHE E4243 " --> pdb=" O GLU E4239 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN E4250 " --> pdb=" O GLN E4246 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ILE E4251 " --> pdb=" O ILE E4247 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N SER E4252 " --> pdb=" O ALA E4248 " (cutoff:3.500A) Processing helix chain 'E' and resid 4542 through 4559 removed outlier: 3.604A pdb=" N VAL E4546 " --> pdb=" O GLY E4542 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N ASN E4558 " --> pdb=" O TYR E4554 " (cutoff:3.500A) removed outlier: 4.176A 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 ALA E4570 " --> pdb=" O ALA E4566 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N PHE E4571 " --> pdb=" O LEU E4567 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N ALA E4572 " --> pdb=" O PHE E4568 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ILE E4573 " --> pdb=" O LEU E4569 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ASN E4574 " --> pdb=" O ALA E4570 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N LEU E4577 " --> pdb=" O ILE E4573 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N LEU E4578 " --> pdb=" O ASN E4574 " (cutoff:3.500A) removed outlier: 5.013A pdb=" N PHE E4579 " --> pdb=" O PHE E4575 " (cutoff:3.500A) removed outlier: 5.289A pdb=" N TYR E4580 " --> pdb=" O ILE E4576 " (cutoff:3.500A) Processing helix chain 'E' and resid 4640 through 4683 removed outlier: 4.540A pdb=" N TRP E4644 " --> pdb=" O GLU E4640 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N LEU E4648 " --> pdb=" O TRP E4644 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N LEU E4649 " --> pdb=" O CYS E4645 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N ILE E4659 " --> pdb=" O PHE E4655 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N VAL E4666 " --> pdb=" O ASN E4662 " (cutoff:3.500A) Proline residue: E4667 - end of helix removed outlier: 3.556A pdb=" N ARG E4673 " --> pdb=" O VAL E4669 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ALA E4678 " --> pdb=" O GLU E4674 " (cutoff:3.500A) Processing helix chain 'E' and resid 4696 through 4707 removed outlier: 3.993A pdb=" N GLN E4700 " --> pdb=" O ASP E4696 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N ASP E4702 " --> pdb=" O LYS E4698 " (cutoff:3.500A) removed outlier: 4.359A pdb=" N ARG E4703 " --> pdb=" O GLY E4699 " (cutoff:3.500A) removed outlier: 5.133A pdb=" N LEU E4704 " --> pdb=" O GLN E4700 " (cutoff:3.500A) removed outlier: 4.806A pdb=" N VAL E4705 " --> pdb=" O TRP E4701 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N LEU E4706 " --> pdb=" O ASP E4702 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N ASN E4707 " --> pdb=" O ARG E4703 " (cutoff:3.500A) Processing helix chain 'E' and resid 4719 through 4733 removed outlier: 3.833A pdb=" N LYS E4723 " --> pdb=" O PHE E4719 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N LEU E4725 " --> pdb=" O LYS E4721 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N GLY E4729 " --> pdb=" O LEU E4725 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N ASP E4730 " --> pdb=" O ASP E4726 " (cutoff:3.500A) removed outlier: 5.090A pdb=" N ILE E4731 " --> pdb=" O LYS E4727 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N GLY E4733 " --> pdb=" O GLY E4729 " (cutoff:3.500A) Processing helix chain 'E' and resid 4734 through 4742 removed outlier: 5.305A pdb=" N GLY E4742 " --> pdb=" O ALA E4738 " (cutoff:3.500A) Processing helix chain 'E' and resid 4745 through 4755 removed outlier: 5.095A pdb=" N THR E4751 " --> pdb=" O SER E4747 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ALA E4752 " --> pdb=" O LEU E4748 " (cutoff:3.500A) removed outlier: 4.719A pdb=" N ASN E4754 " --> pdb=" O ILE E4750 " (cutoff:3.500A) removed outlier: 4.446A pdb=" N GLU E4755 " --> pdb=" O THR E4751 " (cutoff:3.500A) Processing helix chain 'E' and resid 4772 through 4787 removed outlier: 5.637A pdb=" N ASN E4787 " --> pdb=" O ILE E4783 " (cutoff:3.500A) Processing helix chain 'E' and resid 4788 through 4805 removed outlier: 3.571A pdb=" N SER E4799 " --> pdb=" O TYR E4795 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N HIS E4803 " --> pdb=" O SER E4799 " (cutoff:3.500A) removed outlier: 4.503A pdb=" N TYR E4804 " --> pdb=" O LEU E4800 " (cutoff:3.500A) removed outlier: 5.431A pdb=" N ASN E4805 " --> pdb=" O LEU E4801 " (cutoff:3.500A) Processing helix chain 'E' and resid 4807 through 4821 removed outlier: 4.173A pdb=" N ALA E4811 " --> pdb=" O PHE E4807 " (cutoff:3.500A) removed outlier: 5.024A pdb=" N HIS E4812 " --> pdb=" O PHE E4808 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU E4813 " --> pdb=" O PHE E4809 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N LEU E4814 " --> pdb=" O ALA E4810 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N ASP E4815 " --> pdb=" O ALA E4811 " (cutoff:3.500A) removed outlier: 4.946A pdb=" N ILE E4816 " --> pdb=" O HIS E4812 " (cutoff:3.500A) removed outlier: 5.005A pdb=" N ALA E4817 " --> pdb=" O LEU E4813 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N MET E4818 " --> pdb=" O LEU E4814 " (cutoff:3.500A) removed outlier: 5.522A pdb=" N LYS E4821 " --> pdb=" O ALA E4817 " (cutoff:3.500A) Processing helix chain 'E' and resid 4822 through 4832 removed outlier: 3.719A pdb=" N VAL E4830 " --> pdb=" O ILE E4826 " (cutoff:3.500A) Processing helix chain 'E' and resid 4833 through 4858 removed outlier: 3.880A pdb=" N MET E4839 " --> pdb=" O LYS E4835 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N LEU E4843 " --> pdb=" O MET E4839 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N VAL E4853 " --> pdb=" O TYR E4849 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VAL E4854 " --> pdb=" O LEU E4850 " (cutoff:3.500A) removed outlier: 4.490A pdb=" N ALA E4855 " --> pdb=" O TYR E4851 " (cutoff:3.500A) Processing helix chain 'E' and resid 4878 through 4893 removed outlier: 3.700A pdb=" N MET E4887 " --> pdb=" O TYR E4883 " (cutoff:3.500A) removed outlier: 4.859A pdb=" N VAL E4891 " --> pdb=" O MET E4887 " (cutoff:3.500A) removed outlier: 4.954A pdb=" N ARG E4892 " --> pdb=" O TYR E4888 " (cutoff:3.500A) Processing helix chain 'E' and resid 4897 through 4902 removed outlier: 4.214A pdb=" N ILE E4901 " --> pdb=" O ILE E4897 " (cutoff:3.500A) removed outlier: 6.763A 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: 3.661A pdb=" N VAL E4914 " --> pdb=" O GLU E4910 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N VAL E4915 " --> pdb=" O LEU E4911 " (cutoff:3.500A) Processing helix chain 'E' and resid 4928 through 4953 removed outlier: 3.625A pdb=" N ILE E4932 " --> pdb=" O LEU E4928 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ILE E4936 " --> pdb=" O ILE E4932 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N VAL E4950 " --> pdb=" O GLN E4946 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N LYS E4951 " --> pdb=" O GLN E4947 " (cutoff:3.500A) Processing helix chain 'E' and resid 4964 through 4972 removed outlier: 4.369A pdb=" N PHE E4968 " --> pdb=" O GLY E4964 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N THR E4970 " --> pdb=" O ASP E4966 " (cutoff:3.500A) removed outlier: 4.940A pdb=" N THR E4971 " --> pdb=" O TYR E4967 " (cutoff:3.500A) Proline residue: E4972 - end of helix Processing helix chain 'E' and resid 4973 through 4981 removed outlier: 3.660A pdb=" N LEU E4980 " --> pdb=" O GLU E4976 " (cutoff:3.500A) Processing helix chain 'E' and resid 4986 through 4999 removed outlier: 3.501A pdb=" N ASN E4997 " --> pdb=" O MET E4993 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N LYS E4998 " --> pdb=" O TYR E4994 " (cutoff:3.500A) removed outlier: 5.482A pdb=" N ASP E4999 " --> pdb=" O LEU E4995 " (cutoff:3.500A) Processing helix chain 'E' and resid 5004 through 5017 removed outlier: 3.545A pdb=" N MET E5013 " --> pdb=" O TYR E5009 " (cutoff:3.500A) Processing helix chain 'E' and resid 5027 through 5033 removed outlier: 6.067A pdb=" N GLN E5031 " --> pdb=" O CYS E5027 " (cutoff:3.500A) removed outlier: 3.716A 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 sheet with id= 1, first strand: chain 'F' and resid 2 through 7 removed outlier: 4.249A pdb=" N GLU F 3 " --> pdb=" O THR F 75 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N THR F 75 " --> pdb=" O GLU F 3 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLU F 5 " --> pdb=" O LYS F 73 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N VAL F 101 " --> pdb=" O ALA F 72 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N PHE F 99 " --> pdb=" O LEU F 74 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N GLU F 102 " --> pdb=" O HIS F 25 " (cutoff:3.500A) removed outlier: 4.592A pdb=" N VAL F 23 " --> pdb=" O LEU F 104 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'A' and resid 2 through 7 removed outlier: 4.248A pdb=" N GLU A 3 " --> pdb=" O THR A 75 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N THR A 75 " --> pdb=" O GLU A 3 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLU A 5 " --> pdb=" O LYS A 73 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N VAL A 101 " --> pdb=" O ALA A 72 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N PHE A 99 " --> pdb=" O LEU A 74 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N GLU A 102 " --> pdb=" O HIS A 25 " (cutoff:3.500A) removed outlier: 4.592A pdb=" N VAL A 23 " --> pdb=" O LEU A 104 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'H' and resid 2 through 7 removed outlier: 4.249A pdb=" N GLU H 3 " --> pdb=" O THR H 75 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N THR H 75 " --> pdb=" O GLU H 3 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLU H 5 " --> pdb=" O LYS H 73 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N VAL H 101 " --> pdb=" O ALA H 72 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N PHE H 99 " --> pdb=" O LEU H 74 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N GLU H 102 " --> pdb=" O HIS H 25 " (cutoff:3.500A) removed outlier: 4.592A pdb=" N VAL H 23 " --> pdb=" O LEU H 104 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'J' and resid 2 through 7 removed outlier: 4.248A pdb=" N GLU J 3 " --> pdb=" O THR J 75 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N THR J 75 " --> pdb=" O GLU J 3 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLU J 5 " --> pdb=" O LYS J 73 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N VAL J 101 " --> pdb=" O ALA J 72 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N PHE J 99 " --> pdb=" O LEU J 74 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N GLU J 102 " --> pdb=" O HIS J 25 " (cutoff:3.500A) removed outlier: 4.593A pdb=" N VAL J 23 " --> pdb=" O LEU J 104 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'B' and resid 47 through 52 removed outlier: 5.194A pdb=" N LYS B 34 " --> pdb=" O THR B 52 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'B' and resid 105 through 108 removed outlier: 4.322A pdb=" N HIS B 105 " --> pdb=" O MET B 150 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N HIS B 151 " --> pdb=" O ILE B 170 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'B' and resid 180 through 184 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: 4.518A pdb=" N HIS B 218 " --> pdb=" O LEU B 262 " (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 356 through 359 Processing sheet with id= 12, first strand: chain 'B' and resid 714 through 717 removed outlier: 6.197A pdb=" N HIS B 681 " --> pdb=" O SER B 784 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'B' and resid 719 through 723 removed outlier: 7.136A pdb=" N LEU B 719 " --> pdb=" O VAL B 730 " (cutoff:3.500A) removed outlier: 4.605A pdb=" N VAL B 730 " --> pdb=" O LEU B 719 " (cutoff:3.500A) removed outlier: 4.667A pdb=" N ARG B 728 " --> pdb=" O LEU B 721 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N THR B 723 " --> pdb=" O VAL B 726 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'B' and resid 753 through 759 removed outlier: 3.504A pdb=" N SER B 756 " --> pdb=" O CYS B 747 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ASP B 742 " --> pdb=" O VAL B 668 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N VAL B 744 " --> pdb=" O VAL B 666 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N VAL B 666 " --> pdb=" O VAL B 744 " (cutoff:3.500A) removed outlier: 8.261A pdb=" N GLY B 660 " --> pdb=" O LEU B 750 " (cutoff:3.500A) removed outlier: 5.303A pdb=" N GLU B 665 " --> pdb=" O LEU B 792 " (cutoff:3.500A) removed outlier: 4.869A pdb=" N ASP B 669 " --> pdb=" O LYS B 788 " (cutoff:3.500A) removed outlier: 5.865A pdb=" N LYS B 788 " --> pdb=" O ASP B 669 " (cutoff:3.500A) removed outlier: 3.731A 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: 5.817A pdb=" N GLN B1198 " --> pdb=" O GLY B 841 " (cutoff:3.500A) removed outlier: 6.993A pdb=" N VAL B1199 " --> pdb=" O VAL B1095 " (cutoff:3.500A) removed outlier: 4.330A 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: 3.912A pdb=" N HIS B 938 " --> pdb=" O GLU B1054 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'B' and resid 1135 through 1139 removed outlier: 5.025A pdb=" N GLY B1129 " --> pdb=" O PHE B1139 " (cutoff:3.500A) removed outlier: 4.572A pdb=" N GLY B1126 " --> pdb=" O MET B1100 " (cutoff:3.500A) removed outlier: 7.711A pdb=" N MET B1100 " --> pdb=" O GLY B1126 " (cutoff:3.500A) removed outlier: 6.629A pdb=" N GLU B1099 " --> pdb=" O GLY B1195 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ARG B1101 " --> pdb=" O SER B1193 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ALA B1077 " --> pdb=" O PRO B1190 " (cutoff:3.500A) removed outlier: 10.060A pdb=" N VAL B1072 " --> pdb=" O SER B1241 " (cutoff:3.500A) removed outlier: 8.111A pdb=" N SER B1241 " --> pdb=" O VAL B1072 " (cutoff:3.500A) removed outlier: 5.710A pdb=" N ILE B1074 " --> pdb=" O SER B1239 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N SER B1604 " --> pdb=" O LYS B1240 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'B' and resid 1254 through 1262 removed outlier: 6.171A pdb=" N HIS B1254 " --> pdb=" O ARG B1275 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N ARG B1275 " --> pdb=" O HIS B1254 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N GLU B1256 " --> pdb=" O ALA B1273 " (cutoff:3.500A) removed outlier: 4.593A pdb=" N CYS B1269 " --> pdb=" O MET B1260 " (cutoff:3.500A) removed outlier: 4.791A 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 Processing sheet with id= 21, first strand: chain 'B' and resid 4177 through 4184 removed outlier: 5.861A pdb=" N TYR B4177 " --> pdb=" O ILE B4197 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ILE B4181 " --> pdb=" O ILE B4193 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'B' and resid 4581 through 4584 removed outlier: 3.827A pdb=" N TYR B4630 " --> pdb=" O LYS B4581 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N SER B4583 " --> pdb=" O VAL B4628 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'G' and resid 47 through 52 removed outlier: 5.194A pdb=" N LYS G 34 " --> pdb=" O THR G 52 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'G' and resid 105 through 108 removed outlier: 4.323A pdb=" N HIS G 105 " --> pdb=" O MET G 150 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N HIS G 151 " --> pdb=" O ILE G 170 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'G' and resid 180 through 184 Processing sheet with id= 26, first strand: chain 'G' and resid 230 through 233 No H-bonds generated for sheet with id= 26 Processing sheet with id= 27, first strand: chain 'G' and resid 280 through 284 removed outlier: 4.517A pdb=" N HIS G 218 " --> pdb=" O LEU G 262 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'G' and resid 314 through 318 Processing sheet with id= 29, first strand: chain 'G' and resid 356 through 359 Processing sheet with id= 30, first strand: chain 'G' and resid 714 through 717 removed outlier: 6.197A pdb=" N HIS G 681 " --> pdb=" O SER G 784 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'G' and resid 719 through 723 removed outlier: 7.136A pdb=" N LEU G 719 " --> pdb=" O VAL G 730 " (cutoff:3.500A) removed outlier: 4.604A pdb=" N VAL G 730 " --> pdb=" O LEU G 719 " (cutoff:3.500A) removed outlier: 4.667A pdb=" N ARG G 728 " --> pdb=" O LEU G 721 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N THR G 723 " --> pdb=" O VAL G 726 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'G' and resid 753 through 759 removed outlier: 3.504A pdb=" N SER G 756 " --> pdb=" O CYS G 747 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ASP G 742 " --> pdb=" O VAL G 668 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N VAL G 744 " --> pdb=" O VAL G 666 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N VAL G 666 " --> pdb=" O VAL G 744 " (cutoff:3.500A) removed outlier: 8.262A pdb=" N GLY G 660 " --> pdb=" O LEU G 750 " (cutoff:3.500A) removed outlier: 5.305A pdb=" N GLU G 665 " --> pdb=" O LEU G 792 " (cutoff:3.500A) removed outlier: 4.869A pdb=" N ASP G 669 " --> pdb=" O LYS G 788 " (cutoff:3.500A) removed outlier: 5.864A pdb=" N LYS G 788 " --> pdb=" O ASP G 669 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N CYS G1630 " --> pdb=" O VAL G 787 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'G' and resid 838 through 841 removed outlier: 5.817A pdb=" N GLN G1198 " --> pdb=" O GLY G 841 " (cutoff:3.500A) removed outlier: 6.994A pdb=" N VAL G1199 " --> pdb=" O VAL G1095 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N ASP G1147 " --> pdb=" O ALA G1094 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'G' and resid 891 through 894 Processing sheet with id= 35, first strand: chain 'G' and resid 938 through 941 removed outlier: 3.912A pdb=" N HIS G 938 " --> pdb=" O GLU G1054 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'G' and resid 1135 through 1139 removed outlier: 5.026A pdb=" N GLY G1129 " --> pdb=" O PHE G1139 " (cutoff:3.500A) removed outlier: 4.572A pdb=" N GLY G1126 " --> pdb=" O MET G1100 " (cutoff:3.500A) removed outlier: 7.711A pdb=" N MET G1100 " --> pdb=" O GLY G1126 " (cutoff:3.500A) removed outlier: 6.629A pdb=" N GLU G1099 " --> pdb=" O GLY G1195 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ARG G1101 " --> pdb=" O SER G1193 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ALA G1077 " --> pdb=" O PRO G1190 " (cutoff:3.500A) removed outlier: 10.061A pdb=" N VAL G1072 " --> pdb=" O SER G1241 " (cutoff:3.500A) removed outlier: 8.109A pdb=" N SER G1241 " --> pdb=" O VAL G1072 " (cutoff:3.500A) removed outlier: 5.711A pdb=" N ILE G1074 " --> pdb=" O SER G1239 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N SER G1604 " --> pdb=" O LYS G1240 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'G' and resid 1254 through 1262 removed outlier: 6.172A pdb=" N HIS G1254 " --> pdb=" O ARG G1275 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N ARG G1275 " --> pdb=" O HIS G1254 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLU G1256 " --> pdb=" O ALA G1273 " (cutoff:3.500A) removed outlier: 4.593A pdb=" N CYS G1269 " --> pdb=" O MET G1260 " (cutoff:3.500A) removed outlier: 4.792A pdb=" N GLY G1262 " --> pdb=" O PRO G1267 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'G' and resid 1733 through 1737 Processing sheet with id= 39, first strand: chain 'G' and resid 4177 through 4184 removed outlier: 5.861A pdb=" N TYR G4177 " --> pdb=" O ILE G4197 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ILE G4181 " --> pdb=" O ILE G4193 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'G' and resid 4581 through 4584 removed outlier: 3.826A pdb=" N TYR G4630 " --> pdb=" O LYS G4581 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N SER G4583 " --> pdb=" O VAL G4628 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'I' and resid 47 through 52 removed outlier: 5.194A pdb=" N LYS I 34 " --> pdb=" O THR I 52 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'I' and resid 105 through 108 removed outlier: 4.322A pdb=" N HIS I 105 " --> pdb=" O MET I 150 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N HIS I 151 " --> pdb=" O ILE I 170 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'I' and resid 180 through 184 Processing sheet with id= 44, first strand: chain 'I' and resid 230 through 233 No H-bonds generated for sheet with id= 44 Processing sheet with id= 45, first strand: chain 'I' and resid 280 through 284 removed outlier: 4.516A pdb=" N HIS I 218 " --> pdb=" O LEU I 262 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'I' and resid 314 through 318 Processing sheet with id= 47, first strand: chain 'I' and resid 356 through 359 Processing sheet with id= 48, first strand: chain 'I' and resid 714 through 717 removed outlier: 6.197A pdb=" N HIS I 681 " --> pdb=" O SER I 784 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'I' and resid 719 through 723 removed outlier: 7.136A pdb=" N LEU I 719 " --> pdb=" O VAL I 730 " (cutoff:3.500A) removed outlier: 4.604A pdb=" N VAL I 730 " --> pdb=" O LEU I 719 " (cutoff:3.500A) removed outlier: 4.668A pdb=" N ARG I 728 " --> pdb=" O LEU I 721 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N THR I 723 " --> pdb=" O VAL I 726 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'I' and resid 753 through 759 removed outlier: 3.504A pdb=" N SER I 756 " --> pdb=" O CYS I 747 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ASP I 742 " --> pdb=" O VAL I 668 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N VAL I 744 " --> pdb=" O VAL I 666 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N VAL I 666 " --> pdb=" O VAL I 744 " (cutoff:3.500A) removed outlier: 8.261A pdb=" N GLY I 660 " --> pdb=" O LEU I 750 " (cutoff:3.500A) removed outlier: 5.305A pdb=" N GLU I 665 " --> pdb=" O LEU I 792 " (cutoff:3.500A) removed outlier: 4.870A pdb=" N ASP I 669 " --> pdb=" O LYS I 788 " (cutoff:3.500A) removed outlier: 5.864A pdb=" N LYS I 788 " --> pdb=" O ASP I 669 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N CYS I1630 " --> pdb=" O VAL I 787 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'I' and resid 838 through 841 removed outlier: 5.817A pdb=" N GLN I1198 " --> pdb=" O GLY I 841 " (cutoff:3.500A) removed outlier: 6.993A pdb=" N VAL I1199 " --> pdb=" O VAL I1095 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N ASP I1147 " --> pdb=" O ALA I1094 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'I' and resid 891 through 894 Processing sheet with id= 53, first strand: chain 'I' and resid 938 through 941 removed outlier: 3.911A pdb=" N HIS I 938 " --> pdb=" O GLU I1054 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'I' and resid 1135 through 1139 removed outlier: 5.025A pdb=" N GLY I1129 " --> pdb=" O PHE I1139 " (cutoff:3.500A) removed outlier: 4.572A pdb=" N GLY I1126 " --> pdb=" O MET I1100 " (cutoff:3.500A) removed outlier: 7.712A pdb=" N MET I1100 " --> pdb=" O GLY I1126 " (cutoff:3.500A) removed outlier: 6.629A pdb=" N GLU I1099 " --> pdb=" O GLY I1195 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ARG I1101 " --> pdb=" O SER I1193 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ALA I1077 " --> pdb=" O PRO I1190 " (cutoff:3.500A) removed outlier: 10.060A pdb=" N VAL I1072 " --> pdb=" O SER I1241 " (cutoff:3.500A) removed outlier: 8.109A pdb=" N SER I1241 " --> pdb=" O VAL I1072 " (cutoff:3.500A) removed outlier: 5.710A pdb=" N ILE I1074 " --> pdb=" O SER I1239 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N SER I1604 " --> pdb=" O LYS I1240 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'I' and resid 1254 through 1262 removed outlier: 6.172A pdb=" N HIS I1254 " --> pdb=" O ARG I1275 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N ARG I1275 " --> pdb=" O HIS I1254 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N GLU I1256 " --> pdb=" O ALA I1273 " (cutoff:3.500A) removed outlier: 4.593A pdb=" N CYS I1269 " --> pdb=" O MET I1260 " (cutoff:3.500A) removed outlier: 4.791A pdb=" N GLY I1262 " --> pdb=" O PRO I1267 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'I' and resid 1733 through 1737 Processing sheet with id= 57, first strand: chain 'I' and resid 4177 through 4184 removed outlier: 5.861A pdb=" N TYR I4177 " --> pdb=" O ILE I4197 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ILE I4181 " --> pdb=" O ILE I4193 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'I' and resid 4581 through 4584 removed outlier: 3.827A pdb=" N TYR I4630 " --> pdb=" O LYS I4581 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N SER I4583 " --> pdb=" O VAL I4628 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'E' and resid 47 through 52 removed outlier: 5.194A pdb=" N LYS E 34 " --> pdb=" O THR E 52 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'E' and resid 105 through 108 removed outlier: 4.322A pdb=" N HIS E 105 " --> pdb=" O MET E 150 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N HIS E 151 " --> pdb=" O ILE E 170 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'E' and resid 180 through 184 Processing sheet with id= 62, first strand: chain 'E' and resid 230 through 233 No H-bonds generated for sheet with id= 62 Processing sheet with id= 63, first strand: chain 'E' and resid 280 through 284 removed outlier: 4.517A pdb=" N HIS E 218 " --> pdb=" O LEU E 262 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'E' and resid 314 through 318 Processing sheet with id= 65, first strand: chain 'E' and resid 356 through 359 Processing sheet with id= 66, first strand: chain 'E' and resid 714 through 717 removed outlier: 6.198A pdb=" N HIS E 681 " --> pdb=" O SER E 784 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'E' and resid 719 through 723 removed outlier: 7.136A pdb=" N LEU E 719 " --> pdb=" O VAL E 730 " (cutoff:3.500A) removed outlier: 4.604A pdb=" N VAL E 730 " --> pdb=" O LEU E 719 " (cutoff:3.500A) removed outlier: 4.668A pdb=" N ARG E 728 " --> pdb=" O LEU E 721 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N THR E 723 " --> pdb=" O VAL E 726 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'E' and resid 753 through 759 removed outlier: 3.504A pdb=" N SER E 756 " --> pdb=" O CYS E 747 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ASP E 742 " --> pdb=" O VAL E 668 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N VAL E 744 " --> pdb=" O VAL E 666 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N VAL E 666 " --> pdb=" O VAL E 744 " (cutoff:3.500A) removed outlier: 8.262A pdb=" N GLY E 660 " --> pdb=" O LEU E 750 " (cutoff:3.500A) removed outlier: 5.304A pdb=" N GLU E 665 " --> pdb=" O LEU E 792 " (cutoff:3.500A) removed outlier: 4.870A pdb=" N ASP E 669 " --> pdb=" O LYS E 788 " (cutoff:3.500A) removed outlier: 5.865A pdb=" N LYS E 788 " --> pdb=" O ASP E 669 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N CYS E1630 " --> pdb=" O VAL E 787 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'E' and resid 838 through 841 removed outlier: 5.816A pdb=" N GLN E1198 " --> pdb=" O GLY E 841 " (cutoff:3.500A) removed outlier: 6.993A pdb=" N VAL E1199 " --> pdb=" O VAL E1095 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N ASP E1147 " --> pdb=" O ALA E1094 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'E' and resid 891 through 894 Processing sheet with id= 71, first strand: chain 'E' and resid 938 through 941 removed outlier: 3.911A pdb=" N HIS E 938 " --> pdb=" O GLU E1054 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'E' and resid 1135 through 1139 removed outlier: 5.025A pdb=" N GLY E1129 " --> pdb=" O PHE E1139 " (cutoff:3.500A) removed outlier: 4.571A pdb=" N GLY E1126 " --> pdb=" O MET E1100 " (cutoff:3.500A) removed outlier: 7.711A pdb=" N MET E1100 " --> pdb=" O GLY E1126 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N GLU E1099 " --> pdb=" O GLY E1195 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ARG E1101 " --> pdb=" O SER E1193 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N ALA E1077 " --> pdb=" O PRO E1190 " (cutoff:3.500A) removed outlier: 10.059A pdb=" N VAL E1072 " --> pdb=" O SER E1241 " (cutoff:3.500A) removed outlier: 8.110A pdb=" N SER E1241 " --> pdb=" O VAL E1072 " (cutoff:3.500A) removed outlier: 5.710A pdb=" N ILE E1074 " --> pdb=" O SER E1239 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N SER E1604 " --> pdb=" O LYS E1240 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'E' and resid 1254 through 1262 removed outlier: 6.173A pdb=" N HIS E1254 " --> pdb=" O ARG E1275 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N ARG E1275 " --> pdb=" O HIS E1254 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N GLU E1256 " --> pdb=" O ALA E1273 " (cutoff:3.500A) removed outlier: 4.595A pdb=" N CYS E1269 " --> pdb=" O MET E1260 " (cutoff:3.500A) removed outlier: 4.792A pdb=" N GLY E1262 " --> pdb=" O PRO E1267 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'E' and resid 1733 through 1737 Processing sheet with id= 75, first strand: chain 'E' and resid 4177 through 4184 removed outlier: 5.860A pdb=" N TYR E4177 " --> pdb=" O ILE E4197 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ILE E4181 " --> pdb=" O ILE E4193 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'E' and resid 4581 through 4584 removed outlier: 3.827A pdb=" N TYR E4630 " --> pdb=" O LYS E4581 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N SER E4583 " --> pdb=" O VAL E4628 " (cutoff:3.500A) 4122 hydrogen bonds defined for protein. 12270 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: 63.85 Time building geometry restraints manager: 36.57 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: 20770 1.31 - 1.43: 31330 1.43 - 1.56: 70580 1.56 - 1.69: 20 1.69 - 1.82: 1020 Bond restraints: 123720 Sorted by residual: bond pdb=" C4 ATP E5101 " pdb=" C5 ATP E5101 " ideal model delta sigma weight residual 1.388 1.466 -0.078 1.00e-02 1.00e+04 6.04e+01 bond pdb=" C4 ATP I5101 " pdb=" C5 ATP I5101 " ideal model delta sigma weight residual 1.388 1.465 -0.077 1.00e-02 1.00e+04 5.98e+01 bond pdb=" C4 ATP B5101 " pdb=" C5 ATP B5101 " ideal model delta sigma weight residual 1.388 1.465 -0.077 1.00e-02 1.00e+04 5.97e+01 bond pdb=" C4 ATP G5101 " pdb=" C5 ATP G5101 " ideal model delta sigma weight residual 1.388 1.465 -0.077 1.00e-02 1.00e+04 5.96e+01 bond pdb=" C5 ATP B5101 " pdb=" C6 ATP B5101 " ideal model delta sigma weight residual 1.409 1.474 -0.065 1.00e-02 1.00e+04 4.19e+01 ... (remaining 123715 not shown) Histogram of bond angle deviations from ideal: 98.13 - 106.54: 3660 106.54 - 114.94: 72970 114.94 - 123.35: 86867 123.35 - 131.76: 5019 131.76 - 140.17: 220 Bond angle restraints: 168736 Sorted by residual: angle pdb=" PB ATP B5101 " pdb=" O3B ATP B5101 " pdb=" PG ATP B5101 " ideal model delta sigma weight residual 139.87 120.39 19.48 1.00e+00 1.00e+00 3.80e+02 angle pdb=" PB ATP G5101 " pdb=" O3B ATP G5101 " pdb=" PG ATP G5101 " ideal model delta sigma weight residual 139.87 120.44 19.43 1.00e+00 1.00e+00 3.77e+02 angle pdb=" PB ATP E5101 " pdb=" O3B ATP E5101 " pdb=" PG ATP E5101 " ideal model delta sigma weight residual 139.87 120.51 19.36 1.00e+00 1.00e+00 3.75e+02 angle pdb=" PB ATP I5101 " pdb=" O3B ATP I5101 " pdb=" PG ATP I5101 " ideal model delta sigma weight residual 139.87 120.52 19.35 1.00e+00 1.00e+00 3.75e+02 angle pdb=" PA ATP G5101 " pdb=" O3A ATP G5101 " pdb=" PB ATP G5101 " ideal model delta sigma weight residual 136.83 119.33 17.50 1.00e+00 1.00e+00 3.06e+02 ... (remaining 168731 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.42: 70496 15.42 - 30.85: 2467 30.85 - 46.27: 721 46.27 - 61.70: 76 61.70 - 77.12: 108 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 -127.71 -52.29 0 5.00e+00 4.00e-02 1.09e+02 dihedral pdb=" CA LEU G2472 " pdb=" C LEU G2472 " pdb=" N PRO G2473 " pdb=" CA PRO G2473 " ideal model delta harmonic sigma weight residual -180.00 -127.71 -52.29 0 5.00e+00 4.00e-02 1.09e+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 -127.73 -52.27 0 5.00e+00 4.00e-02 1.09e+02 ... (remaining 73865 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.083: 18028 0.083 - 0.165: 1521 0.165 - 0.248: 132 0.248 - 0.331: 31 0.331 - 0.414: 8 Chirality restraints: 19720 Sorted by residual: 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 -2.18 -0.41 2.00e-01 2.50e+01 4.28e+00 chirality pdb=" CG LEU I 131 " pdb=" CB LEU I 131 " pdb=" CD1 LEU I 131 " pdb=" CD2 LEU I 131 " both_signs ideal model delta sigma weight residual False -2.59 -2.18 -0.41 2.00e-01 2.50e+01 4.24e+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 -2.18 -0.41 2.00e-01 2.50e+01 4.23e+00 ... (remaining 19717 not shown) Planarity restraints: 22200 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C TRP G2807 " -0.072 5.00e-02 4.00e+02 1.10e-01 1.92e+01 pdb=" N PRO G2808 " 0.189 5.00e-02 4.00e+02 pdb=" CA PRO G2808 " -0.053 5.00e-02 4.00e+02 pdb=" CD PRO G2808 " -0.065 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C TRP I2807 " 0.072 5.00e-02 4.00e+02 1.09e-01 1.91e+01 pdb=" N PRO I2808 " -0.189 5.00e-02 4.00e+02 pdb=" CA PRO I2808 " 0.053 5.00e-02 4.00e+02 pdb=" CD PRO I2808 " 0.065 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C TRP E2807 " -0.072 5.00e-02 4.00e+02 1.09e-01 1.91e+01 pdb=" N PRO E2808 " 0.189 5.00e-02 4.00e+02 pdb=" CA PRO E2808 " -0.053 5.00e-02 4.00e+02 pdb=" CD PRO E2808 " -0.065 5.00e-02 4.00e+02 ... (remaining 22197 not shown) Histogram of nonbonded interaction distances: 1.37 - 2.08: 16 2.08 - 2.78: 31165 2.78 - 3.49: 159265 3.49 - 4.19: 274868 4.19 - 4.90: 449593 Nonbonded interactions: 914907 Sorted by model distance: nonbonded pdb=" CB UNK I1297 " pdb=" O UNK I1452 " model vdw 1.374 3.440 nonbonded pdb=" O UNK G3557 " pdb=" CB UNK G3561 " 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 E3557 " pdb=" CB UNK E3561 " model vdw 1.374 3.440 nonbonded pdb=" CB UNK E1297 " pdb=" O UNK E1452 " model vdw 1.374 3.440 ... (remaining 914902 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'F' selection = chain 'H' selection = chain 'J' } ncs_group { reference = chain 'B' selection = chain 'E' selection = chain 'G' selection = chain 'I' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.390 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.540 Construct map_model_manager: 0.100 Extract box with map and model: 17.510 Check model and map are aligned: 1.320 Set scattering table: 0.790 Process input model: 278.130 Find NCS groups from input model: 6.410 Set up NCS constraints: 0.610 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.750 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 310.570 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7894 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.080 123720 Z= 0.275 Angle : 0.903 19.482 168736 Z= 0.483 Chirality : 0.049 0.414 19720 Planarity : 0.007 0.110 22200 Dihedral : 10.084 77.120 41300 Min Nonbonded Distance : 1.374 Molprobity Statistics. All-atom Clashscore : 5.28 Ramachandran Plot: Outliers : 0.15 % Allowed : 10.76 % Favored : 89.09 % Rotamer: Outliers : 0.54 % Allowed : 2.83 % Favored : 96.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 3.05 % Twisted General : 0.31 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.86 (0.05), residues: 13356 helix: -3.60 (0.04), residues: 5512 sheet: -2.44 (0.14), residues: 1200 loop : -3.02 (0.07), residues: 6644 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.003 TRP E5019 HIS 0.012 0.002 HIS G4978 PHE 0.035 0.002 PHE I2012 TYR 0.033 0.002 TYR E1711 ARG 0.009 0.001 ARG E3769 *********************** 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 2170 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 56 poor density : 2114 time to evaluate : 9.075 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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: 0.9454 (tttm) cc_final: 0.9243 (mmtp) REVERT: F 100 ASP cc_start: 0.8893 (t0) cc_final: 0.7547 (t70) REVERT: A 73 LYS cc_start: 0.9446 (tttm) cc_final: 0.9240 (mmtp) REVERT: A 100 ASP cc_start: 0.8879 (t0) cc_final: 0.7693 (t70) REVERT: H 26 TYR cc_start: 0.8148 (p90) cc_final: 0.7931 (p90) REVERT: H 73 LYS cc_start: 0.9402 (tttm) cc_final: 0.9087 (mtmm) REVERT: H 100 ASP cc_start: 0.8852 (t0) cc_final: 0.7897 (t70) REVERT: J 73 LYS cc_start: 0.9451 (tttm) cc_final: 0.9181 (mmtm) REVERT: J 100 ASP cc_start: 0.8831 (t0) cc_final: 0.7936 (t70) REVERT: J 106 LEU cc_start: 0.9061 (mt) cc_final: 0.8860 (pt) REVERT: B 62 LEU cc_start: 0.9058 (mt) cc_final: 0.8783 (pt) REVERT: B 197 GLN cc_start: 0.8800 (mt0) cc_final: 0.8563 (mm-40) REVERT: B 471 LEU cc_start: 0.9565 (tt) cc_final: 0.9304 (pp) REVERT: B 562 GLU cc_start: 0.9032 (tt0) cc_final: 0.8763 (tm-30) REVERT: B 566 CYS cc_start: 0.8769 (m) cc_final: 0.7965 (m) REVERT: B 667 MET cc_start: 0.8543 (tpt) cc_final: 0.8250 (tpp) REVERT: B 971 ASP cc_start: 0.8555 (t0) cc_final: 0.7685 (m-30) REVERT: B 1134 LEU cc_start: 0.9501 (mt) cc_final: 0.9259 (mt) REVERT: B 1157 GLU cc_start: 0.9340 (tp30) cc_final: 0.8890 (tp30) REVERT: B 1600 LEU cc_start: 0.8344 (OUTLIER) cc_final: 0.7459 (pp) REVERT: B 1713 ASP cc_start: 0.8456 (t70) cc_final: 0.8233 (t0) REVERT: B 1733 GLU cc_start: 0.8249 (mm-30) cc_final: 0.7943 (mp0) REVERT: B 2101 MET cc_start: 0.8968 (ttp) cc_final: 0.8634 (tmm) REVERT: B 2116 LEU cc_start: 0.9777 (tp) cc_final: 0.9537 (tt) REVERT: B 2120 MET cc_start: 0.8991 (mtp) cc_final: 0.8500 (mtp) REVERT: B 2211 MET cc_start: 0.9273 (ttt) cc_final: 0.8674 (tmm) REVERT: B 2337 PHE cc_start: 0.8705 (m-10) cc_final: 0.8364 (m-10) REVERT: B 2355 ARG cc_start: 0.9060 (mtm180) cc_final: 0.8430 (tpt170) REVERT: B 2874 MET cc_start: 0.5552 (mtp) cc_final: 0.5323 (mtt) REVERT: B 2888 ARG cc_start: 0.6463 (tpp-160) cc_final: 0.5017 (ptm160) REVERT: B 3698 LEU cc_start: 0.9600 (tp) cc_final: 0.9079 (tp) REVERT: B 3719 ASP cc_start: 0.8675 (t0) cc_final: 0.8162 (t0) REVERT: B 3723 MET cc_start: 0.8729 (mtt) cc_final: 0.8024 (mmm) REVERT: B 3757 GLU cc_start: 0.8889 (tp30) cc_final: 0.8633 (tm-30) REVERT: B 3758 MET cc_start: 0.9167 (mmm) cc_final: 0.8756 (tpp) REVERT: B 3760 LYS cc_start: 0.9748 (mmpt) cc_final: 0.9538 (mmmm) REVERT: B 3768 SER cc_start: 0.9064 (m) cc_final: 0.8752 (p) REVERT: B 3778 MET cc_start: 0.8959 (ppp) cc_final: 0.8639 (ppp) REVERT: B 3836 MET cc_start: 0.9512 (ttm) cc_final: 0.9217 (ttt) REVERT: B 3884 LEU cc_start: 0.9693 (tp) cc_final: 0.9482 (tt) REVERT: B 4001 MET cc_start: 0.9009 (mmm) cc_final: 0.8703 (mmt) REVERT: B 4030 LEU cc_start: 0.9428 (mt) cc_final: 0.9154 (mt) REVERT: B 4034 ASN cc_start: 0.8899 (t160) cc_final: 0.8079 (t0) REVERT: B 4060 LYS cc_start: 0.9675 (tptt) cc_final: 0.9448 (tppt) REVERT: B 4823 LEU cc_start: 0.9710 (mp) cc_final: 0.9325 (mt) REVERT: B 4843 LEU cc_start: 0.9480 (tt) cc_final: 0.9275 (tt) REVERT: B 4864 ASN cc_start: 0.7163 (m110) cc_final: 0.6957 (m110) REVERT: B 4924 VAL cc_start: 0.9562 (m) cc_final: 0.9262 (p) REVERT: B 4997 ASN cc_start: 0.9213 (m-40) cc_final: 0.8845 (p0) REVERT: B 5012 LYS cc_start: 0.9450 (ttpp) cc_final: 0.9143 (ttmm) REVERT: G 62 LEU cc_start: 0.9022 (mt) cc_final: 0.8802 (pt) REVERT: G 81 MET cc_start: 0.9047 (ttt) cc_final: 0.8784 (tpt) REVERT: G 156 GLN cc_start: 0.8383 (tp-100) cc_final: 0.8165 (mp10) REVERT: G 177 GLU cc_start: 0.8377 (mt-10) cc_final: 0.8044 (tm-30) REVERT: G 263 GLU cc_start: 0.8643 (mt-10) cc_final: 0.8308 (pm20) REVERT: G 449 ILE cc_start: 0.9445 (mt) cc_final: 0.9098 (pt) REVERT: G 562 GLU cc_start: 0.9128 (tt0) cc_final: 0.8799 (tm-30) REVERT: G 566 CYS cc_start: 0.8699 (m) cc_final: 0.8102 (m) REVERT: G 1157 GLU cc_start: 0.9448 (tp30) cc_final: 0.9007 (tp30) REVERT: G 1579 MET cc_start: 0.8494 (mtm) cc_final: 0.8006 (mtp) REVERT: G 1600 LEU cc_start: 0.8303 (OUTLIER) cc_final: 0.7677 (pt) REVERT: G 1733 GLU cc_start: 0.8505 (mm-30) cc_final: 0.8030 (mp0) REVERT: G 2101 MET cc_start: 0.9179 (ttp) cc_final: 0.8713 (tmm) REVERT: G 2116 LEU cc_start: 0.9800 (tp) cc_final: 0.9565 (tt) REVERT: G 2120 MET cc_start: 0.8949 (mtp) cc_final: 0.8387 (mtp) REVERT: G 2211 MET cc_start: 0.9245 (ttt) cc_final: 0.8895 (tmm) REVERT: G 2347 GLU cc_start: 0.8554 (pp20) cc_final: 0.7951 (pm20) REVERT: G 2355 ARG cc_start: 0.9306 (mtm180) cc_final: 0.8823 (tpt170) REVERT: G 2816 MET cc_start: -0.3432 (mtp) cc_final: -0.4021 (tpp) REVERT: G 3698 LEU cc_start: 0.9621 (tp) cc_final: 0.9193 (tp) REVERT: G 3719 ASP cc_start: 0.8943 (t0) cc_final: 0.8503 (t0) REVERT: G 3757 GLU cc_start: 0.8946 (tp30) cc_final: 0.8682 (tm-30) REVERT: G 3758 MET cc_start: 0.9124 (mmm) cc_final: 0.8765 (tpp) REVERT: G 3768 SER cc_start: 0.8905 (m) cc_final: 0.8609 (p) REVERT: G 3778 MET cc_start: 0.9139 (ppp) cc_final: 0.8864 (ppp) REVERT: G 3799 LYS cc_start: 0.9489 (mtmt) cc_final: 0.9129 (mttm) REVERT: G 3836 MET cc_start: 0.9527 (ttm) cc_final: 0.9192 (ttt) REVERT: G 3884 LEU cc_start: 0.9623 (tp) cc_final: 0.9399 (tt) REVERT: G 3897 ASN cc_start: 0.8622 (t0) cc_final: 0.8189 (t0) REVERT: G 4020 GLN cc_start: 0.9231 (tt0) cc_final: 0.8969 (tm-30) REVERT: G 4034 ASN cc_start: 0.8748 (t160) cc_final: 0.7918 (t0) REVERT: G 4184 MET cc_start: 0.8558 (tmm) cc_final: 0.8059 (tmm) REVERT: G 4230 LYS cc_start: 0.9264 (ttpt) cc_final: 0.8938 (ttmt) REVERT: G 4578 LEU cc_start: 0.9615 (mt) cc_final: 0.9272 (tp) REVERT: G 4769 MET cc_start: 0.2594 (ptm) cc_final: 0.2198 (ttm) REVERT: G 4823 LEU cc_start: 0.9665 (mp) cc_final: 0.9409 (mt) REVERT: G 4838 VAL cc_start: 0.9397 (m) cc_final: 0.9186 (p) REVERT: G 4924 VAL cc_start: 0.9490 (m) cc_final: 0.9223 (p) REVERT: I 62 LEU cc_start: 0.8956 (mt) cc_final: 0.8745 (pt) REVERT: I 81 MET cc_start: 0.9001 (ttt) cc_final: 0.8685 (tpt) REVERT: I 156 GLN cc_start: 0.8270 (tp-100) cc_final: 0.8065 (mm-40) REVERT: I 262 LEU cc_start: 0.9068 (mt) cc_final: 0.8821 (mt) REVERT: I 263 GLU cc_start: 0.8473 (mt-10) cc_final: 0.8186 (pm20) REVERT: I 306 LYS cc_start: 0.8656 (mmtt) cc_final: 0.8422 (mmmt) REVERT: I 449 ILE cc_start: 0.9464 (mt) cc_final: 0.9153 (pt) REVERT: I 471 LEU cc_start: 0.9684 (tt) cc_final: 0.9444 (pp) REVERT: I 473 ASN cc_start: 0.9286 (t0) cc_final: 0.9019 (t0) REVERT: I 562 GLU cc_start: 0.9115 (tt0) cc_final: 0.8886 (tm-30) REVERT: I 566 CYS cc_start: 0.8627 (m) cc_final: 0.8264 (m) REVERT: I 568 LEU cc_start: 0.9581 (mt) cc_final: 0.9205 (tt) REVERT: I 575 LEU cc_start: 0.9024 (mp) cc_final: 0.8747 (tt) REVERT: I 757 PHE cc_start: 0.8254 (m-10) cc_final: 0.8042 (m-10) REVERT: I 1579 MET cc_start: 0.8522 (mtm) cc_final: 0.8154 (mtm) REVERT: I 1600 LEU cc_start: 0.8369 (OUTLIER) cc_final: 0.7874 (pt) REVERT: I 1657 LEU cc_start: 0.9067 (OUTLIER) cc_final: 0.8595 (tp) REVERT: I 1713 ASP cc_start: 0.8539 (t70) cc_final: 0.8334 (t0) REVERT: I 1733 GLU cc_start: 0.8662 (mm-30) cc_final: 0.7904 (mp0) REVERT: I 2101 MET cc_start: 0.9159 (ttp) cc_final: 0.8633 (tmm) REVERT: I 2211 MET cc_start: 0.9222 (ttt) cc_final: 0.8811 (tmm) REVERT: I 2347 GLU cc_start: 0.8604 (pp20) cc_final: 0.8400 (pm20) REVERT: I 2355 ARG cc_start: 0.9312 (mtm180) cc_final: 0.9036 (mtt90) REVERT: I 2457 LEU cc_start: 0.9489 (mt) cc_final: 0.9276 (pp) REVERT: I 2790 MET cc_start: 0.2436 (mtp) cc_final: 0.2139 (mtm) REVERT: I 3698 LEU cc_start: 0.9598 (tp) cc_final: 0.9283 (tp) REVERT: I 3728 ILE cc_start: 0.9259 (mt) cc_final: 0.9037 (tp) REVERT: I 3758 MET cc_start: 0.9216 (mmm) cc_final: 0.8953 (mmp) REVERT: I 3778 MET cc_start: 0.9050 (ppp) cc_final: 0.8624 (ppp) REVERT: I 3793 MET cc_start: 0.8164 (ttm) cc_final: 0.7853 (ttp) REVERT: I 3836 MET cc_start: 0.9516 (ttm) cc_final: 0.9282 (ttm) REVERT: I 3897 ASN cc_start: 0.8669 (t0) cc_final: 0.8210 (t0) REVERT: I 4017 LEU cc_start: 0.9352 (mt) cc_final: 0.8930 (pp) REVERT: I 4019 LEU cc_start: 0.9401 (tp) cc_final: 0.9033 (tp) REVERT: I 4034 ASN cc_start: 0.8729 (t160) cc_final: 0.7877 (t0) REVERT: I 4047 MET cc_start: 0.9201 (ptm) cc_final: 0.8961 (ppp) REVERT: I 4060 LYS cc_start: 0.9647 (tptt) cc_final: 0.9439 (tppt) REVERT: I 4139 ILE cc_start: 0.9075 (tp) cc_final: 0.8827 (tp) REVERT: I 4168 GLU cc_start: 0.9151 (tp30) cc_final: 0.8712 (mm-30) REVERT: I 4184 MET cc_start: 0.8542 (tmm) cc_final: 0.8034 (tmm) REVERT: I 4230 LYS cc_start: 0.9272 (ttpt) cc_final: 0.9026 (tttt) REVERT: I 4769 MET cc_start: 0.3034 (ptm) cc_final: 0.2501 (mtm) REVERT: I 4800 LEU cc_start: 0.9421 (mp) cc_final: 0.9215 (tt) REVERT: I 4823 LEU cc_start: 0.9650 (mp) cc_final: 0.9296 (mt) REVERT: I 4924 VAL cc_start: 0.9431 (m) cc_final: 0.9168 (p) REVERT: I 4957 LYS cc_start: 0.9182 (mtpt) cc_final: 0.8928 (tptp) REVERT: I 5013 MET cc_start: 0.8960 (mtp) cc_final: 0.8592 (mtt) REVERT: E 62 LEU cc_start: 0.8919 (mt) cc_final: 0.8718 (pt) REVERT: E 81 MET cc_start: 0.9087 (ttt) cc_final: 0.8779 (tpt) REVERT: E 156 GLN cc_start: 0.8384 (tp-100) cc_final: 0.8144 (mm-40) REVERT: E 195 PHE cc_start: 0.7087 (m-10) cc_final: 0.6835 (m-80) REVERT: E 449 ILE cc_start: 0.9416 (mt) cc_final: 0.9109 (pt) REVERT: E 562 GLU cc_start: 0.9140 (tt0) cc_final: 0.8813 (tm-30) REVERT: E 566 CYS cc_start: 0.8673 (m) cc_final: 0.8250 (m) REVERT: E 737 LEU cc_start: 0.8827 (mt) cc_final: 0.8592 (pt) REVERT: E 1157 GLU cc_start: 0.9387 (tp30) cc_final: 0.8990 (tp30) REVERT: E 1579 MET cc_start: 0.8437 (mtm) cc_final: 0.8032 (mtm) REVERT: E 1600 LEU cc_start: 0.8329 (OUTLIER) cc_final: 0.7586 (pt) REVERT: E 1733 GLU cc_start: 0.8586 (mm-30) cc_final: 0.8184 (mp0) REVERT: E 2101 MET cc_start: 0.9132 (ttp) cc_final: 0.8712 (tmm) REVERT: E 2116 LEU cc_start: 0.9777 (tp) cc_final: 0.9528 (tt) REVERT: E 2120 MET cc_start: 0.8991 (mtp) cc_final: 0.8632 (mtp) REVERT: E 2211 MET cc_start: 0.9247 (ttt) cc_final: 0.9009 (tmm) REVERT: E 2347 GLU cc_start: 0.8486 (pp20) cc_final: 0.7330 (pm20) REVERT: E 2355 ARG cc_start: 0.9326 (mtm180) cc_final: 0.8911 (tpt170) REVERT: E 2790 MET cc_start: 0.2409 (mtp) cc_final: 0.2155 (mtm) REVERT: E 3698 LEU cc_start: 0.9642 (tp) cc_final: 0.9303 (tp) REVERT: E 3757 GLU cc_start: 0.8898 (tp30) cc_final: 0.8677 (tm-30) REVERT: E 3768 SER cc_start: 0.8924 (m) cc_final: 0.8603 (p) REVERT: E 3778 MET cc_start: 0.9059 (ppp) cc_final: 0.8778 (ppp) REVERT: E 3836 MET cc_start: 0.9565 (ttm) cc_final: 0.9146 (ttt) REVERT: E 3850 GLN cc_start: 0.9143 (pt0) cc_final: 0.8811 (tp-100) REVERT: E 3897 ASN cc_start: 0.8501 (t0) cc_final: 0.8033 (t0) REVERT: E 4019 LEU cc_start: 0.9371 (tp) cc_final: 0.9031 (tp) REVERT: E 4034 ASN cc_start: 0.8808 (t160) cc_final: 0.7791 (t0) REVERT: E 4047 MET cc_start: 0.9248 (ptm) cc_final: 0.9042 (ppp) REVERT: E 4068 LEU cc_start: 0.8969 (tp) cc_final: 0.8756 (tt) REVERT: E 4164 LEU cc_start: 0.9409 (mt) cc_final: 0.8640 (mm) REVERT: E 4166 LEU cc_start: 0.9560 (OUTLIER) cc_final: 0.9352 (mt) REVERT: E 4168 GLU cc_start: 0.9040 (tp30) cc_final: 0.8728 (mm-30) REVERT: E 4184 MET cc_start: 0.8593 (tmm) cc_final: 0.8063 (tmm) REVERT: E 4769 MET cc_start: 0.2293 (ptm) cc_final: 0.1934 (ttm) REVERT: E 4823 LEU cc_start: 0.9630 (mp) cc_final: 0.9347 (mt) REVERT: E 4838 VAL cc_start: 0.9366 (m) cc_final: 0.9125 (p) REVERT: E 4924 VAL cc_start: 0.9516 (m) cc_final: 0.9228 (p) REVERT: E 4957 LYS cc_start: 0.9174 (mtpt) cc_final: 0.8949 (tptp) outliers start: 56 outliers final: 17 residues processed: 2166 average time/residue: 1.0655 time to fit residues: 3954.6443 Evaluate side-chains 1181 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 1158 time to evaluate : 8.967 ------------------------------------------------------------------------------- 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: 10.0000 chunk 16 optimal weight: 20.0000 chunk 10 optimal weight: 20.0000 chunk 20 optimal weight: 20.0000 chunk 31 optimal weight: 20.0000 chunk 12 optimal weight: 20.0000 chunk 19 optimal weight: 10.0000 chunk 23 optimal weight: 10.0000 chunk 36 optimal weight: 6.9990 chunk 11 optimal weight: 20.0000 overall best weight: 9.3996 ------------------------------------------------------------------------------- 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 ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 87 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 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 151 HIS ** B 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 255 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 379 HIS B 383 HIS ** B 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 412 ASN B 413 GLN B 460 GLN ** B 461 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 465 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 725 HIS B 797 HIS B 921 ASN B 949 ASN ** B1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1678 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1775 HIS B1941 ASN B1972 ASN ** B2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2100 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2349 ASN B2933 ASN ** B3647 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B3700 GLN B3781 GLN B3809 ASN ** B3813 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3830 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4005 GLN ** B4034 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4153 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B4156 HIS B4209 GLN B4803 HIS ** B4806 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4832 HIS B4833 ASN B5015 GLN G 57 ASN ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 151 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 379 HIS G 383 HIS ** G 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 460 GLN ** G 461 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 465 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 520 ASN G 725 HIS G 921 ASN G 949 ASN ** G1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1678 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1775 HIS ** G1928 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G1941 ASN G1972 ASN G2041 HIS ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G2349 ASN ** G3647 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3700 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G3781 GLN G3809 ASN ** G3830 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4005 GLN ** G4034 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4109 GLN G4153 HIS ** G4156 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G4209 GLN G4700 GLN G4803 HIS ** G4806 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4832 HIS G4833 ASN ** G4886 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G5015 GLN 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 ** both conformations clash, **PLEASE CHECK MANUALLY** I 379 HIS I 383 HIS ** I 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 520 ASN I 725 HIS I 921 ASN I 949 ASN I1041 GLN ** I1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1678 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1775 HIS I1972 ASN I2036 GLN I2041 HIS ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3647 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I3700 GLN I3781 GLN I3809 ASN I3830 GLN ** I3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I3982 HIS ** I4034 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I4043 GLN I4109 GLN I4153 HIS I4209 GLN ** I4700 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4803 HIS ** I4806 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I4832 HIS I4833 ASN ** I4886 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I5015 GLN 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 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 379 HIS E 383 HIS ** E 413 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 460 GLN ** E 461 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 465 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 520 ASN E 725 HIS E 921 ASN E 949 ASN E1041 GLN ** E1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1678 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1775 HIS E1928 GLN E1972 ASN E2041 HIS ** E2107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3647 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E3699 HIS E3700 GLN E3781 GLN E3809 ASN E3830 GLN ** E3889 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3960 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E3982 HIS E4005 GLN ** E4034 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E4109 GLN E4153 HIS ** E4156 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E4209 GLN E4700 GLN E4803 HIS ** E4806 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E4832 HIS E4833 ASN ** E4886 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E5015 GLN Total number of N/Q/H flips: 107 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8120 moved from start: 0.3304 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.142 123720 Z= 0.495 Angle : 0.950 13.446 168736 Z= 0.493 Chirality : 0.046 0.232 19720 Planarity : 0.007 0.122 22200 Dihedral : 7.123 85.134 18292 Min Nonbonded Distance : 1.967 Molprobity Statistics. All-atom Clashscore : 22.35 Ramachandran Plot: Outliers : 0.13 % Allowed : 12.11 % Favored : 87.77 % Rotamer: Outliers : 0.19 % Allowed : 3.96 % Favored : 95.84 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 2.90 % Twisted General : 0.26 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.16 (0.07), residues: 13356 helix: -1.24 (0.06), residues: 5896 sheet: -2.54 (0.14), residues: 1168 loop : -2.87 (0.07), residues: 6292 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.003 TRP E5019 HIS 0.014 0.003 HIS G 582 PHE 0.035 0.003 PHE E4061 TYR 0.033 0.003 TYR I1712 ARG 0.018 0.001 ARG B4913 *********************** 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 1187 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 1167 time to evaluate : 9.075 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: F 30 LEU cc_start: 0.9214 (mt) cc_final: 0.8921 (mt) REVERT: F 73 LYS cc_start: 0.9555 (tttm) cc_final: 0.9350 (mmtm) REVERT: A 30 LEU cc_start: 0.9206 (mt) cc_final: 0.8923 (mt) REVERT: H 26 TYR cc_start: 0.8523 (p90) cc_final: 0.8157 (p90) REVERT: H 73 LYS cc_start: 0.9586 (tttm) cc_final: 0.9217 (ttpp) REVERT: H 102 GLU cc_start: 0.9315 (tt0) cc_final: 0.9085 (tm-30) REVERT: J 30 LEU cc_start: 0.9153 (mt) cc_final: 0.8861 (mt) REVERT: J 73 LYS cc_start: 0.9576 (tttm) cc_final: 0.9359 (mmtm) REVERT: J 100 ASP cc_start: 0.8450 (t0) cc_final: 0.8211 (t70) REVERT: J 106 LEU cc_start: 0.9161 (mt) cc_final: 0.8908 (pt) REVERT: B 116 MET cc_start: 0.8735 (mtm) cc_final: 0.8462 (mtt) REVERT: B 149 THR cc_start: 0.9080 (p) cc_final: 0.8622 (p) REVERT: B 151 HIS cc_start: 0.8964 (m90) cc_final: 0.8724 (m-70) REVERT: B 195 PHE cc_start: 0.7838 (m-80) cc_final: 0.7395 (m-80) REVERT: B 196 MET cc_start: 0.8976 (mmt) cc_final: 0.8459 (mmt) REVERT: B 197 GLN cc_start: 0.8993 (mt0) cc_final: 0.8786 (pm20) REVERT: B 562 GLU cc_start: 0.9027 (tt0) cc_final: 0.8657 (tm-30) REVERT: B 566 CYS cc_start: 0.8701 (m) cc_final: 0.7934 (m) REVERT: B 667 MET cc_start: 0.8343 (tpt) cc_final: 0.7990 (tpt) REVERT: B 971 ASP cc_start: 0.8310 (t0) cc_final: 0.7730 (p0) REVERT: B 1579 MET cc_start: 0.8765 (mtm) cc_final: 0.8361 (mtp) REVERT: B 1657 LEU cc_start: 0.9408 (mm) cc_final: 0.8999 (tp) REVERT: B 1713 ASP cc_start: 0.8793 (t70) cc_final: 0.8543 (t70) REVERT: B 1939 MET cc_start: 0.8812 (mtm) cc_final: 0.8323 (mtp) REVERT: B 2101 MET cc_start: 0.9237 (ttp) cc_final: 0.8759 (tmm) REVERT: B 2116 LEU cc_start: 0.9687 (tp) cc_final: 0.9384 (tp) REVERT: B 2120 MET cc_start: 0.9060 (mtp) cc_final: 0.8798 (mtp) REVERT: B 2153 MET cc_start: 0.9458 (mmp) cc_final: 0.9158 (mmp) REVERT: B 2170 MET cc_start: 0.8376 (tpt) cc_final: 0.7964 (tpt) REVERT: B 2198 MET cc_start: 0.9298 (mpp) cc_final: 0.8697 (mpp) REVERT: B 2211 MET cc_start: 0.9400 (ttt) cc_final: 0.8937 (tmm) REVERT: B 2228 MET cc_start: 0.8945 (tmm) cc_final: 0.8657 (tmm) REVERT: B 2251 PHE cc_start: 0.8967 (t80) cc_final: 0.8741 (t80) REVERT: B 2347 GLU cc_start: 0.8953 (pp20) cc_final: 0.8223 (pm20) REVERT: B 2355 ARG cc_start: 0.9077 (mtm180) cc_final: 0.8588 (tmt-80) REVERT: B 2888 ARG cc_start: 0.6551 (tpp-160) cc_final: 0.4915 (ptm160) REVERT: B 3719 ASP cc_start: 0.8878 (t0) cc_final: 0.8219 (t0) REVERT: B 3729 MET cc_start: 0.9148 (mtm) cc_final: 0.8738 (ptp) REVERT: B 3778 MET cc_start: 0.9134 (ppp) cc_final: 0.8835 (ppp) REVERT: B 3780 LEU cc_start: 0.9624 (mp) cc_final: 0.9293 (mp) REVERT: B 3836 MET cc_start: 0.9298 (ttm) cc_final: 0.9069 (ttt) REVERT: B 3915 ILE cc_start: 0.9624 (pt) cc_final: 0.9402 (tt) REVERT: B 3999 MET cc_start: 0.8571 (ptp) cc_final: 0.8357 (mtt) REVERT: B 4023 MET cc_start: 0.9259 (tmm) cc_final: 0.8756 (tmm) REVERT: B 4024 VAL cc_start: 0.9663 (p) cc_final: 0.9210 (p) REVERT: B 4039 MET cc_start: 0.8760 (pmm) cc_final: 0.8192 (pmm) REVERT: B 4044 MET cc_start: 0.9613 (mmp) cc_final: 0.9183 (mmm) REVERT: B 4053 SER cc_start: 0.9578 (t) cc_final: 0.9249 (t) REVERT: B 4060 LYS cc_start: 0.9713 (tptt) cc_final: 0.9327 (tptp) REVERT: B 4068 LEU cc_start: 0.9307 (tp) cc_final: 0.8825 (pp) REVERT: B 4107 GLU cc_start: 0.9062 (mp0) cc_final: 0.8747 (mp0) REVERT: B 4139 ILE cc_start: 0.9554 (tp) cc_final: 0.9042 (tp) REVERT: B 4207 MET cc_start: 0.8920 (mmp) cc_final: 0.8528 (mmm) REVERT: B 4730 ASP cc_start: 0.8638 (m-30) cc_final: 0.8340 (m-30) REVERT: B 4796 MET cc_start: 0.9160 (tpt) cc_final: 0.8944 (tpt) REVERT: B 4839 MET cc_start: 0.8939 (tpp) cc_final: 0.8735 (tpp) REVERT: B 4924 VAL cc_start: 0.9675 (m) cc_final: 0.9442 (p) REVERT: B 4954 MET cc_start: 0.9417 (mmm) cc_final: 0.9196 (mmm) REVERT: B 5013 MET cc_start: 0.8727 (mtp) cc_final: 0.8342 (ttm) REVERT: G 62 LEU cc_start: 0.9026 (mt) cc_final: 0.8765 (pt) REVERT: G 81 MET cc_start: 0.8994 (ttt) cc_final: 0.8671 (tpt) REVERT: G 156 GLN cc_start: 0.8444 (tp-100) cc_final: 0.8145 (mp10) REVERT: G 182 LEU cc_start: 0.9265 (tp) cc_final: 0.9026 (pt) REVERT: G 195 PHE cc_start: 0.7982 (m-80) cc_final: 0.7235 (m-80) REVERT: G 196 MET cc_start: 0.9015 (mmp) cc_final: 0.8803 (mmt) REVERT: G 562 GLU cc_start: 0.9107 (tt0) cc_final: 0.8771 (tm-30) REVERT: G 566 CYS cc_start: 0.8681 (m) cc_final: 0.8144 (m) REVERT: G 667 MET cc_start: 0.8510 (tpt) cc_final: 0.8297 (tpt) REVERT: G 1579 MET cc_start: 0.8660 (mtm) cc_final: 0.8285 (mtp) REVERT: G 1657 LEU cc_start: 0.9421 (mm) cc_final: 0.9036 (tt) REVERT: G 1939 MET cc_start: 0.8967 (mtm) cc_final: 0.8388 (mtp) REVERT: G 2101 MET cc_start: 0.9387 (ttp) cc_final: 0.9126 (tmm) REVERT: G 2116 LEU cc_start: 0.9741 (tp) cc_final: 0.9389 (tp) REVERT: G 2120 MET cc_start: 0.9144 (mtp) cc_final: 0.8802 (mtp) REVERT: G 2153 MET cc_start: 0.9542 (mmp) cc_final: 0.9277 (mmp) REVERT: G 2198 MET cc_start: 0.9245 (mpp) cc_final: 0.8936 (mpp) REVERT: G 2250 MET cc_start: 0.9551 (mmm) cc_final: 0.9184 (mmm) REVERT: G 2251 PHE cc_start: 0.9142 (t80) cc_final: 0.8916 (t80) REVERT: G 2347 GLU cc_start: 0.9034 (pp20) cc_final: 0.8557 (pm20) REVERT: G 2355 ARG cc_start: 0.9344 (mtm180) cc_final: 0.8893 (mtt180) REVERT: G 2816 MET cc_start: -0.4211 (mtp) cc_final: -0.4634 (tpp) REVERT: G 3719 ASP cc_start: 0.9069 (t0) cc_final: 0.8559 (t0) REVERT: G 3723 MET cc_start: 0.9353 (mmp) cc_final: 0.8881 (mmp) REVERT: G 3778 MET cc_start: 0.9209 (ppp) cc_final: 0.8874 (ppp) REVERT: G 3897 ASN cc_start: 0.9055 (t0) cc_final: 0.8689 (t0) REVERT: G 3915 ILE cc_start: 0.9621 (pt) cc_final: 0.9402 (tt) REVERT: G 3970 GLN cc_start: 0.9158 (mt0) cc_final: 0.8468 (mt0) REVERT: G 3999 MET cc_start: 0.9149 (mmp) cc_final: 0.8724 (mmm) REVERT: G 4023 MET cc_start: 0.9367 (tmm) cc_final: 0.9068 (tmm) REVERT: G 4034 ASN cc_start: 0.8601 (t0) cc_final: 0.8156 (t0) REVERT: G 4044 MET cc_start: 0.9676 (mmp) cc_final: 0.9207 (mmm) REVERT: G 4053 SER cc_start: 0.9618 (t) cc_final: 0.9094 (t) REVERT: G 4064 MET cc_start: 0.9231 (ptp) cc_final: 0.8954 (ptp) REVERT: G 4068 LEU cc_start: 0.9168 (tp) cc_final: 0.8881 (tt) REVERT: G 4107 GLU cc_start: 0.9057 (mp0) cc_final: 0.8768 (mp0) REVERT: G 4168 GLU cc_start: 0.9207 (tp30) cc_final: 0.8837 (tp30) REVERT: G 4207 MET cc_start: 0.8994 (mmp) cc_final: 0.8646 (mmm) REVERT: G 4730 ASP cc_start: 0.8815 (m-30) cc_final: 0.8472 (m-30) REVERT: G 4839 MET cc_start: 0.9032 (tpp) cc_final: 0.8616 (tpp) REVERT: G 5013 MET cc_start: 0.8752 (mtp) cc_final: 0.8259 (ttm) REVERT: I 62 LEU cc_start: 0.9021 (mt) cc_final: 0.8784 (pt) REVERT: I 81 MET cc_start: 0.8957 (ttt) cc_final: 0.8605 (tpt) REVERT: I 156 GLN cc_start: 0.8353 (tp-100) cc_final: 0.8056 (mm-40) REVERT: I 195 PHE cc_start: 0.7423 (m-80) cc_final: 0.6556 (m-80) REVERT: I 196 MET cc_start: 0.8922 (mmp) cc_final: 0.8705 (mmt) REVERT: I 202 MET cc_start: 0.9103 (mmp) cc_final: 0.8460 (tmm) REVERT: I 562 GLU cc_start: 0.9123 (tt0) cc_final: 0.8826 (tm-30) REVERT: I 566 CYS cc_start: 0.8796 (m) cc_final: 0.8459 (m) REVERT: I 575 LEU cc_start: 0.9306 (mp) cc_final: 0.8958 (tt) REVERT: I 667 MET cc_start: 0.8496 (tpt) cc_final: 0.8165 (tpt) REVERT: I 757 PHE cc_start: 0.8419 (m-10) cc_final: 0.8160 (m-10) REVERT: I 1579 MET cc_start: 0.8768 (mtm) cc_final: 0.8352 (mtp) REVERT: I 1713 ASP cc_start: 0.8921 (t70) cc_final: 0.8720 (t0) REVERT: I 1730 MET cc_start: 0.9062 (mtm) cc_final: 0.8793 (mtm) REVERT: I 1733 GLU cc_start: 0.8573 (mm-30) cc_final: 0.8309 (mp0) REVERT: I 1939 MET cc_start: 0.8938 (mtm) cc_final: 0.8454 (mtp) REVERT: I 2101 MET cc_start: 0.9383 (ttp) cc_final: 0.9060 (tmm) REVERT: I 2116 LEU cc_start: 0.9772 (tp) cc_final: 0.9315 (tt) REVERT: I 2120 MET cc_start: 0.8866 (mtm) cc_final: 0.8335 (mtm) REVERT: I 2153 MET cc_start: 0.9515 (mmp) cc_final: 0.9136 (mmp) REVERT: I 2198 MET cc_start: 0.9216 (mpp) cc_final: 0.8740 (mpp) REVERT: I 2211 MET cc_start: 0.9313 (ttt) cc_final: 0.9092 (tmm) REVERT: I 2251 PHE cc_start: 0.9089 (t80) cc_final: 0.8868 (t80) REVERT: I 2347 GLU cc_start: 0.8359 (pp20) cc_final: 0.7746 (pm20) REVERT: I 2457 LEU cc_start: 0.9466 (mt) cc_final: 0.9162 (tp) REVERT: I 2790 MET cc_start: 0.2213 (mtp) cc_final: 0.1917 (mtm) REVERT: I 3778 MET cc_start: 0.9155 (ppp) cc_final: 0.8874 (ppp) REVERT: I 3780 LEU cc_start: 0.9613 (mp) cc_final: 0.9312 (mp) REVERT: I 3897 ASN cc_start: 0.9081 (t0) cc_final: 0.8730 (t0) REVERT: I 3915 ILE cc_start: 0.9560 (pt) cc_final: 0.9322 (tt) REVERT: I 3970 GLN cc_start: 0.9131 (mt0) cc_final: 0.8450 (mt0) REVERT: I 3999 MET cc_start: 0.9085 (mmp) cc_final: 0.8624 (mmm) REVERT: I 4023 MET cc_start: 0.9270 (tmm) cc_final: 0.8986 (ppp) REVERT: I 4034 ASN cc_start: 0.8495 (t0) cc_final: 0.8063 (t0) REVERT: I 4044 MET cc_start: 0.9378 (mmm) cc_final: 0.8961 (mmm) REVERT: I 4047 MET cc_start: 0.9447 (ptm) cc_final: 0.9074 (ppp) REVERT: I 4050 GLU cc_start: 0.9452 (tt0) cc_final: 0.9052 (mm-30) REVERT: I 4053 SER cc_start: 0.9560 (t) cc_final: 0.8985 (t) REVERT: I 4060 LYS cc_start: 0.9718 (tptt) cc_final: 0.9278 (tptp) REVERT: I 4184 MET cc_start: 0.8624 (tmm) cc_final: 0.8194 (tmm) REVERT: I 4207 MET cc_start: 0.8990 (mmp) cc_final: 0.8601 (mmm) REVERT: I 4245 MET cc_start: 0.9287 (mmm) cc_final: 0.9019 (mmm) REVERT: I 4702 ASP cc_start: 0.9268 (m-30) cc_final: 0.9005 (m-30) REVERT: I 4730 ASP cc_start: 0.8883 (m-30) cc_final: 0.8578 (m-30) REVERT: I 4839 MET cc_start: 0.9088 (tpp) cc_final: 0.8633 (tpp) REVERT: I 4869 GLU cc_start: 0.9132 (mm-30) cc_final: 0.8628 (tm-30) REVERT: I 4924 VAL cc_start: 0.9729 (m) cc_final: 0.9524 (p) REVERT: I 5013 MET cc_start: 0.8768 (mtp) cc_final: 0.8443 (ttm) REVERT: E 62 LEU cc_start: 0.8971 (mt) cc_final: 0.8682 (pt) REVERT: E 81 MET cc_start: 0.8981 (ttt) cc_final: 0.8625 (tpt) REVERT: E 116 MET cc_start: 0.8819 (mtm) cc_final: 0.8484 (mtt) REVERT: E 156 GLN cc_start: 0.8452 (tp-100) cc_final: 0.8120 (mp10) REVERT: E 177 GLU cc_start: 0.8569 (pt0) cc_final: 0.8292 (tm-30) REVERT: E 195 PHE cc_start: 0.7306 (m-10) cc_final: 0.6534 (m-80) REVERT: E 196 MET cc_start: 0.9008 (mmp) cc_final: 0.8792 (mmt) REVERT: E 562 GLU cc_start: 0.9132 (tt0) cc_final: 0.8805 (tm-30) REVERT: E 566 CYS cc_start: 0.8736 (m) cc_final: 0.8220 (m) REVERT: E 667 MET cc_start: 0.8546 (tpt) cc_final: 0.8228 (tpt) REVERT: E 737 LEU cc_start: 0.9045 (mt) cc_final: 0.8644 (pt) REVERT: E 961 MET cc_start: 0.6272 (mmp) cc_final: 0.6032 (mmm) REVERT: E 1157 GLU cc_start: 0.9565 (tp30) cc_final: 0.9233 (tp30) REVERT: E 1579 MET cc_start: 0.8655 (mtm) cc_final: 0.8252 (mtp) REVERT: E 1657 LEU cc_start: 0.9439 (mm) cc_final: 0.9026 (tp) REVERT: E 1713 ASP cc_start: 0.8995 (t0) cc_final: 0.8756 (t0) REVERT: E 1939 MET cc_start: 0.9083 (mtm) cc_final: 0.8569 (mtp) REVERT: E 2101 MET cc_start: 0.9353 (ttp) cc_final: 0.9105 (tmm) REVERT: E 2116 LEU cc_start: 0.9730 (tp) cc_final: 0.9510 (tp) REVERT: E 2120 MET cc_start: 0.9238 (mtp) cc_final: 0.8952 (mtp) REVERT: E 2153 MET cc_start: 0.9487 (mmp) cc_final: 0.9119 (mmp) REVERT: E 2198 MET cc_start: 0.9190 (mpp) cc_final: 0.8895 (mpp) REVERT: E 2457 LEU cc_start: 0.9494 (mt) cc_final: 0.9189 (tp) REVERT: E 2790 MET cc_start: 0.2282 (mtp) cc_final: 0.1943 (mtm) REVERT: E 2816 MET cc_start: -0.2968 (ttt) cc_final: -0.3249 (tmm) REVERT: E 3719 ASP cc_start: 0.9342 (t0) cc_final: 0.9036 (t0) REVERT: E 3778 MET cc_start: 0.9123 (ppp) cc_final: 0.8871 (ppp) REVERT: E 3897 ASN cc_start: 0.9081 (t0) cc_final: 0.8722 (t0) REVERT: E 3915 ILE cc_start: 0.9608 (pt) cc_final: 0.9390 (tt) REVERT: E 3970 GLN cc_start: 0.9168 (mt0) cc_final: 0.8534 (mt0) REVERT: E 3999 MET cc_start: 0.9036 (mmp) cc_final: 0.8619 (mmm) REVERT: E 4020 GLN cc_start: 0.9153 (tt0) cc_final: 0.8643 (tm-30) REVERT: E 4023 MET cc_start: 0.9302 (tmm) cc_final: 0.8978 (ppp) REVERT: E 4034 ASN cc_start: 0.8568 (t0) cc_final: 0.8096 (t0) REVERT: E 4044 MET cc_start: 0.9585 (mmp) cc_final: 0.9150 (mmm) REVERT: E 4064 MET cc_start: 0.9302 (ptp) cc_final: 0.8876 (ptp) REVERT: E 4068 LEU cc_start: 0.9055 (tp) cc_final: 0.8791 (tt) REVERT: E 4168 GLU cc_start: 0.9232 (tp30) cc_final: 0.8877 (tp30) REVERT: E 4207 MET cc_start: 0.9005 (mmp) cc_final: 0.8790 (mmm) REVERT: E 4730 ASP cc_start: 0.8795 (m-30) cc_final: 0.8471 (m-30) REVERT: E 4839 MET cc_start: 0.9048 (tpp) cc_final: 0.8635 (tpp) REVERT: E 4924 VAL cc_start: 0.9729 (m) cc_final: 0.9518 (p) REVERT: E 5013 MET cc_start: 0.8784 (mtp) cc_final: 0.8427 (ttm) outliers start: 20 outliers final: 14 residues processed: 1187 average time/residue: 1.0148 time to fit residues: 2111.2356 Evaluate side-chains 896 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 882 time to evaluate : 9.062 ------------------------------------------------------------------------------- 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: 5.9990 chunk 24 optimal weight: 9.9990 chunk 10 optimal weight: 10.0000 chunk 36 optimal weight: 5.9990 chunk 39 optimal weight: 4.9990 chunk 32 optimal weight: 6.9990 chunk 12 optimal weight: 6.9990 chunk 29 optimal weight: 7.9990 chunk 35 optimal weight: 6.9990 chunk 27 optimal weight: 9.9990 chunk 18 optimal weight: 7.9990 overall best weight: 6.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 87 HIS H 32 ASN ** H 87 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 113 HIS ** B 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 460 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 473 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 520 ASN ** B 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1678 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1679 ASN B1683 HIS B1719 HIS B1928 GLN B2011 HIS ** B2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B2100 HIS ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3781 GLN ** B3813 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4005 GLN ** B4034 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4153 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B4553 ASN B4714 ASN ** B4806 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4886 HIS G 54 ASN G 57 ASN ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 113 HIS ** G 151 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 413 GLN G 460 GLN ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1678 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G1683 HIS G1719 HIS G1928 GLN G1972 ASN ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3647 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G3700 GLN ** G3813 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3830 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4005 GLN ** G4034 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4156 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G4553 ASN ** G4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G4714 ASN G4806 ASN G4886 HIS I 54 ASN 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 ** both conformations clash, **PLEASE CHECK MANUALLY** I 413 GLN ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 597 HIS ** I1084 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1598 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1678 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I1719 HIS I1928 GLN I1941 ASN I1972 ASN ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I2349 ASN I3647 HIS I3781 GLN ** I3813 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4034 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I4553 ASN I4714 ASN I4806 ASN I4886 HIS ** E 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 113 HIS ** E 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 413 GLN E 460 GLN ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1683 HIS E1719 HIS E1941 ASN E1972 ASN ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2349 ASN ** E3647 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3781 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3813 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E4005 GLN ** E4034 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E4156 HIS E4553 ASN ** E4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4806 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 57 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8109 moved from start: 0.3813 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.104 123720 Z= 0.325 Angle : 0.740 9.980 168736 Z= 0.384 Chirality : 0.041 0.279 19720 Planarity : 0.005 0.089 22200 Dihedral : 6.662 87.918 18292 Min Nonbonded Distance : 2.005 Molprobity Statistics. All-atom Clashscore : 18.01 Ramachandran Plot: Outliers : 0.15 % Allowed : 11.74 % Favored : 88.11 % Rotamer: Outliers : 0.07 % Allowed : 4.05 % Favored : 95.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 2.59 % Twisted General : 0.27 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.48 (0.07), residues: 13356 helix: -0.43 (0.06), residues: 5888 sheet: -2.38 (0.14), residues: 1216 loop : -2.74 (0.08), residues: 6252 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP I5019 HIS 0.010 0.002 HIS G 720 PHE 0.026 0.002 PHE E4061 TYR 0.030 0.002 TYR B1711 ARG 0.020 0.001 ARG I3707 *********************** 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 1130 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 1123 time to evaluate : 9.183 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: F 57 LYS cc_start: 0.9055 (mtmt) cc_final: 0.8833 (tppt) REVERT: A 57 LYS cc_start: 0.9031 (mtmt) cc_final: 0.8810 (tppt) REVERT: A 73 LYS cc_start: 0.9573 (tttm) cc_final: 0.9348 (mmtm) REVERT: H 26 TYR cc_start: 0.8400 (p90) cc_final: 0.7998 (p90) REVERT: H 30 LEU cc_start: 0.9198 (mt) cc_final: 0.8973 (mt) REVERT: J 106 LEU cc_start: 0.9127 (mt) cc_final: 0.8862 (pt) REVERT: B 149 THR cc_start: 0.9126 (p) cc_final: 0.8755 (p) REVERT: B 151 HIS cc_start: 0.8952 (m90) cc_final: 0.8589 (m170) REVERT: B 195 PHE cc_start: 0.7407 (m-80) cc_final: 0.6828 (m-80) REVERT: B 196 MET cc_start: 0.8924 (mmt) cc_final: 0.8489 (mmt) REVERT: B 562 GLU cc_start: 0.9006 (tt0) cc_final: 0.8609 (tm-30) REVERT: B 566 CYS cc_start: 0.8849 (m) cc_final: 0.8190 (m) REVERT: B 667 MET cc_start: 0.8337 (tpt) cc_final: 0.8085 (tpp) REVERT: B 961 MET cc_start: 0.4637 (mmm) cc_final: 0.4269 (tpp) REVERT: B 971 ASP cc_start: 0.8231 (t0) cc_final: 0.7631 (p0) REVERT: B 1157 GLU cc_start: 0.9526 (tp30) cc_final: 0.9112 (tp30) REVERT: B 1657 LEU cc_start: 0.9378 (mm) cc_final: 0.8955 (tp) REVERT: B 1851 MET cc_start: 0.8539 (mmt) cc_final: 0.8143 (mmt) REVERT: B 1939 MET cc_start: 0.8754 (mtm) cc_final: 0.8178 (mtp) REVERT: B 2101 MET cc_start: 0.9290 (ttp) cc_final: 0.8806 (tmm) REVERT: B 2116 LEU cc_start: 0.9678 (tp) cc_final: 0.9371 (tp) REVERT: B 2170 MET cc_start: 0.8545 (tpt) cc_final: 0.7898 (tpt) REVERT: B 2198 MET cc_start: 0.9406 (mpp) cc_final: 0.8808 (mpp) REVERT: B 2228 MET cc_start: 0.8930 (tmm) cc_final: 0.8683 (tmm) REVERT: B 2347 GLU cc_start: 0.8830 (pp20) cc_final: 0.8288 (pm20) REVERT: B 2888 ARG cc_start: 0.6613 (tpp-160) cc_final: 0.5005 (ptm160) REVERT: B 3719 ASP cc_start: 0.9136 (t0) cc_final: 0.8629 (t0) REVERT: B 3729 MET cc_start: 0.9186 (mtm) cc_final: 0.8900 (mtm) REVERT: B 3778 MET cc_start: 0.9218 (ppp) cc_final: 0.8918 (ppp) REVERT: B 3780 LEU cc_start: 0.9649 (mp) cc_final: 0.9413 (mp) REVERT: B 3836 MET cc_start: 0.9146 (ttm) cc_final: 0.8851 (ttt) REVERT: B 3955 MET cc_start: 0.8945 (ttt) cc_final: 0.8629 (tpp) REVERT: B 3970 GLN cc_start: 0.9128 (mt0) cc_final: 0.8472 (mt0) REVERT: B 4023 MET cc_start: 0.9184 (tmm) cc_final: 0.8668 (tmm) REVERT: B 4024 VAL cc_start: 0.9656 (p) cc_final: 0.9370 (p) REVERT: B 4026 MET cc_start: 0.9387 (tmm) cc_final: 0.9110 (tmm) REVERT: B 4028 LEU cc_start: 0.9645 (mt) cc_final: 0.9423 (mt) REVERT: B 4034 ASN cc_start: 0.8468 (t0) cc_final: 0.8151 (t0) REVERT: B 4039 MET cc_start: 0.8827 (pmm) cc_final: 0.8429 (pmm) REVERT: B 4044 MET cc_start: 0.9655 (mmp) cc_final: 0.9202 (mmm) REVERT: B 4064 MET cc_start: 0.9032 (ptp) cc_final: 0.8684 (ptp) REVERT: B 4068 LEU cc_start: 0.9328 (tp) cc_final: 0.9054 (tt) REVERT: B 4107 GLU cc_start: 0.9116 (mp0) cc_final: 0.8772 (mp0) REVERT: B 4184 MET cc_start: 0.8696 (ppp) cc_final: 0.8354 (ppp) REVERT: B 4191 GLU cc_start: 0.7775 (mp0) cc_final: 0.7549 (mp0) REVERT: B 4207 MET cc_start: 0.8922 (mmp) cc_final: 0.8618 (mmm) REVERT: B 4245 MET cc_start: 0.9174 (mmm) cc_final: 0.8917 (mmt) REVERT: B 4639 MET cc_start: 0.7556 (tmm) cc_final: 0.7305 (ttp) REVERT: B 4730 ASP cc_start: 0.8735 (m-30) cc_final: 0.8476 (m-30) REVERT: B 4818 MET cc_start: 0.7259 (tpt) cc_final: 0.6897 (tpt) REVERT: B 4823 LEU cc_start: 0.9608 (mt) cc_final: 0.9330 (mt) REVERT: B 4839 MET cc_start: 0.8950 (tpp) cc_final: 0.8631 (tpp) REVERT: B 4947 GLN cc_start: 0.9198 (tm-30) cc_final: 0.8976 (tm-30) REVERT: B 5013 MET cc_start: 0.8703 (mtp) cc_final: 0.8215 (ttm) REVERT: G 62 LEU cc_start: 0.9037 (mt) cc_final: 0.8749 (pt) REVERT: G 81 MET cc_start: 0.8854 (ttt) cc_final: 0.8626 (tpt) REVERT: G 195 PHE cc_start: 0.7851 (m-80) cc_final: 0.6969 (m-80) REVERT: G 196 MET cc_start: 0.8836 (mmp) cc_final: 0.8544 (mmt) REVERT: G 202 MET cc_start: 0.9126 (mmp) cc_final: 0.8882 (mmm) REVERT: G 263 GLU cc_start: 0.8890 (mt-10) cc_final: 0.8624 (mp0) REVERT: G 562 GLU cc_start: 0.9094 (tt0) cc_final: 0.8766 (tm-30) REVERT: G 566 CYS cc_start: 0.8774 (m) cc_final: 0.8248 (m) REVERT: G 1157 GLU cc_start: 0.9543 (tp30) cc_final: 0.9216 (tp30) REVERT: G 1575 LEU cc_start: 0.9048 (pt) cc_final: 0.8812 (tt) REVERT: G 1657 LEU cc_start: 0.9447 (mm) cc_final: 0.9021 (tp) REVERT: G 1939 MET cc_start: 0.8863 (mtm) cc_final: 0.8171 (mtp) REVERT: G 2101 MET cc_start: 0.9388 (ttp) cc_final: 0.9059 (tmm) REVERT: G 2178 MET cc_start: 0.9025 (tpp) cc_final: 0.8763 (tpp) REVERT: G 2198 MET cc_start: 0.9255 (mpp) cc_final: 0.8997 (mpp) REVERT: G 2250 MET cc_start: 0.9590 (mmm) cc_final: 0.9173 (mmm) REVERT: G 2251 PHE cc_start: 0.9136 (t80) cc_final: 0.8846 (t80) REVERT: G 2874 MET cc_start: 0.4042 (mtt) cc_final: 0.3808 (mtp) REVERT: G 3719 ASP cc_start: 0.9123 (t0) cc_final: 0.8602 (t0) REVERT: G 3723 MET cc_start: 0.9266 (mmp) cc_final: 0.8498 (mmp) REVERT: G 3778 MET cc_start: 0.9236 (ppp) cc_final: 0.8905 (ppp) REVERT: G 3836 MET cc_start: 0.9465 (ttm) cc_final: 0.9056 (ttt) REVERT: G 3897 ASN cc_start: 0.8958 (t0) cc_final: 0.8562 (t0) REVERT: G 3955 MET cc_start: 0.9177 (ttt) cc_final: 0.8869 (tpp) REVERT: G 3970 GLN cc_start: 0.9111 (mt0) cc_final: 0.8567 (mt0) REVERT: G 3999 MET cc_start: 0.8998 (mmp) cc_final: 0.8645 (mmm) REVERT: G 4023 MET cc_start: 0.9328 (tmm) cc_final: 0.9092 (ppp) REVERT: G 4024 VAL cc_start: 0.9658 (p) cc_final: 0.8985 (p) REVERT: G 4034 ASN cc_start: 0.8562 (t0) cc_final: 0.8093 (t0) REVERT: G 4044 MET cc_start: 0.9628 (mmp) cc_final: 0.9245 (mmm) REVERT: G 4046 ASP cc_start: 0.9191 (m-30) cc_final: 0.8987 (m-30) REVERT: G 4064 MET cc_start: 0.9253 (ptp) cc_final: 0.9017 (ptp) REVERT: G 4068 LEU cc_start: 0.9192 (tp) cc_final: 0.8758 (pp) REVERT: G 4107 GLU cc_start: 0.9234 (mp0) cc_final: 0.8907 (mp0) REVERT: G 4168 GLU cc_start: 0.9183 (tp30) cc_final: 0.8773 (tp30) REVERT: G 4191 GLU cc_start: 0.7642 (mp0) cc_final: 0.7428 (mp0) REVERT: G 4207 MET cc_start: 0.8947 (mmp) cc_final: 0.8560 (mmm) REVERT: G 4245 MET cc_start: 0.9181 (mmm) cc_final: 0.8958 (mmm) REVERT: G 4727 LYS cc_start: 0.9726 (tttt) cc_final: 0.9478 (tttm) REVERT: G 4730 ASP cc_start: 0.8839 (m-30) cc_final: 0.8528 (m-30) REVERT: G 4823 LEU cc_start: 0.9589 (mt) cc_final: 0.9296 (mt) REVERT: G 4839 MET cc_start: 0.9054 (tpp) cc_final: 0.8524 (tpp) REVERT: G 4947 GLN cc_start: 0.9249 (tm-30) cc_final: 0.8999 (tm-30) REVERT: G 5013 MET cc_start: 0.8772 (mtp) cc_final: 0.8174 (ttm) REVERT: I 81 MET cc_start: 0.8845 (ttt) cc_final: 0.8595 (tpt) REVERT: I 116 MET cc_start: 0.8730 (mtm) cc_final: 0.8519 (mtt) REVERT: I 156 GLN cc_start: 0.8295 (tp-100) cc_final: 0.8081 (mp10) REVERT: I 195 PHE cc_start: 0.7028 (m-80) cc_final: 0.6222 (m-80) REVERT: I 575 LEU cc_start: 0.9216 (mp) cc_final: 0.8923 (tt) REVERT: I 667 MET cc_start: 0.8451 (tpt) cc_final: 0.8239 (tpp) REVERT: I 757 PHE cc_start: 0.8409 (m-10) cc_final: 0.8190 (m-10) REVERT: I 1579 MET cc_start: 0.8626 (mtm) cc_final: 0.8270 (mtp) REVERT: I 1939 MET cc_start: 0.8921 (mtm) cc_final: 0.8349 (mtp) REVERT: I 2101 MET cc_start: 0.9355 (ttp) cc_final: 0.8973 (tmm) REVERT: I 2198 MET cc_start: 0.9245 (mpp) cc_final: 0.8790 (mpp) REVERT: I 2251 PHE cc_start: 0.9098 (t80) cc_final: 0.8829 (t80) REVERT: I 2457 LEU cc_start: 0.9451 (mt) cc_final: 0.9166 (tp) REVERT: I 2790 MET cc_start: 0.2190 (mtp) cc_final: 0.1878 (mtm) REVERT: I 3717 ASP cc_start: 0.8602 (p0) cc_final: 0.8401 (p0) REVERT: I 3723 MET cc_start: 0.9503 (mmt) cc_final: 0.8777 (mmm) REVERT: I 3778 MET cc_start: 0.9294 (ppp) cc_final: 0.8970 (ppp) REVERT: I 3836 MET cc_start: 0.9420 (ttm) cc_final: 0.9021 (ttt) REVERT: I 3897 ASN cc_start: 0.8963 (t0) cc_final: 0.8605 (t0) REVERT: I 3999 MET cc_start: 0.8902 (mmp) cc_final: 0.8536 (mmm) REVERT: I 4020 GLN cc_start: 0.8977 (tm-30) cc_final: 0.8757 (tp-100) REVERT: I 4023 MET cc_start: 0.9314 (tmm) cc_final: 0.8866 (ppp) REVERT: I 4024 VAL cc_start: 0.9611 (p) cc_final: 0.9049 (p) REVERT: I 4034 ASN cc_start: 0.8521 (t0) cc_final: 0.8073 (t0) REVERT: I 4044 MET cc_start: 0.9341 (mmm) cc_final: 0.8867 (mmm) REVERT: I 4046 ASP cc_start: 0.9119 (m-30) cc_final: 0.8901 (m-30) REVERT: I 4047 MET cc_start: 0.9395 (ptm) cc_final: 0.9138 (ppp) REVERT: I 4050 GLU cc_start: 0.9400 (tt0) cc_final: 0.8987 (mm-30) REVERT: I 4060 LYS cc_start: 0.9725 (tptt) cc_final: 0.9343 (tptp) REVERT: I 4107 GLU cc_start: 0.9175 (mp0) cc_final: 0.8887 (mp0) REVERT: I 4168 GLU cc_start: 0.9224 (tp30) cc_final: 0.8922 (tp30) REVERT: I 4170 ILE cc_start: 0.9470 (mp) cc_final: 0.9228 (tp) REVERT: I 4184 MET cc_start: 0.8534 (tmm) cc_final: 0.8103 (tmm) REVERT: I 4207 MET cc_start: 0.8918 (mmp) cc_final: 0.8493 (mmm) REVERT: I 4702 ASP cc_start: 0.9160 (m-30) cc_final: 0.8919 (m-30) REVERT: I 4730 ASP cc_start: 0.8895 (m-30) cc_final: 0.8626 (m-30) REVERT: I 4818 MET cc_start: 0.7205 (tpt) cc_final: 0.6930 (tpt) REVERT: I 4823 LEU cc_start: 0.9576 (mt) cc_final: 0.9282 (mt) REVERT: I 4839 MET cc_start: 0.9011 (tpp) cc_final: 0.8636 (tpp) REVERT: I 5013 MET cc_start: 0.8814 (mtp) cc_final: 0.8302 (ttm) REVERT: E 81 MET cc_start: 0.8890 (ttt) cc_final: 0.8648 (tpt) REVERT: E 116 MET cc_start: 0.8768 (mtm) cc_final: 0.8491 (mtt) REVERT: E 156 GLN cc_start: 0.8375 (tp-100) cc_final: 0.8123 (mp10) REVERT: E 195 PHE cc_start: 0.7282 (m-10) cc_final: 0.6693 (m-10) REVERT: E 196 MET cc_start: 0.8968 (mmp) cc_final: 0.8719 (mmt) REVERT: E 562 GLU cc_start: 0.9107 (tt0) cc_final: 0.8779 (tm-30) REVERT: E 566 CYS cc_start: 0.8809 (m) cc_final: 0.8300 (m) REVERT: E 737 LEU cc_start: 0.8911 (mt) cc_final: 0.8507 (pt) REVERT: E 961 MET cc_start: 0.5952 (mmp) cc_final: 0.5746 (mmp) REVERT: E 1157 GLU cc_start: 0.9561 (tp30) cc_final: 0.9235 (tp30) REVERT: E 1575 LEU cc_start: 0.9096 (pt) cc_final: 0.8869 (tt) REVERT: E 1657 LEU cc_start: 0.9441 (mm) cc_final: 0.9049 (tp) REVERT: E 2101 MET cc_start: 0.9381 (ttp) cc_final: 0.9075 (tmm) REVERT: E 2153 MET cc_start: 0.9435 (mmp) cc_final: 0.9160 (mmp) REVERT: E 2198 MET cc_start: 0.9228 (mpp) cc_final: 0.8937 (mpp) REVERT: E 2251 PHE cc_start: 0.9141 (t80) cc_final: 0.8903 (t80) REVERT: E 2457 LEU cc_start: 0.9450 (mt) cc_final: 0.9191 (tp) REVERT: E 2790 MET cc_start: 0.2300 (mtp) cc_final: 0.1928 (mtm) REVERT: E 3667 HIS cc_start: 0.8087 (t-90) cc_final: 0.7881 (t-90) REVERT: E 3719 ASP cc_start: 0.9276 (t0) cc_final: 0.8665 (t0) REVERT: E 3778 MET cc_start: 0.9146 (ppp) cc_final: 0.8893 (ppp) REVERT: E 3836 MET cc_start: 0.9442 (ttm) cc_final: 0.9042 (ttt) REVERT: E 3897 ASN cc_start: 0.8985 (t0) cc_final: 0.8605 (t0) REVERT: E 3970 GLN cc_start: 0.9069 (mt0) cc_final: 0.8839 (mt0) REVERT: E 3999 MET cc_start: 0.8933 (mmp) cc_final: 0.8542 (mmm) REVERT: E 4020 GLN cc_start: 0.9130 (tt0) cc_final: 0.8416 (tm-30) REVERT: E 4023 MET cc_start: 0.9322 (tmm) cc_final: 0.8968 (ppp) REVERT: E 4024 VAL cc_start: 0.9651 (p) cc_final: 0.8676 (p) REVERT: E 4034 ASN cc_start: 0.8536 (t0) cc_final: 0.8116 (t0) REVERT: E 4044 MET cc_start: 0.9570 (mmp) cc_final: 0.9188 (mmm) REVERT: E 4107 GLU cc_start: 0.9246 (mp0) cc_final: 0.8934 (mp0) REVERT: E 4168 GLU cc_start: 0.9272 (tp30) cc_final: 0.8879 (tp30) REVERT: E 4207 MET cc_start: 0.8971 (mmp) cc_final: 0.8695 (mmm) REVERT: E 4730 ASP cc_start: 0.8800 (m-30) cc_final: 0.8523 (m-30) REVERT: E 4823 LEU cc_start: 0.9566 (mt) cc_final: 0.9314 (mt) REVERT: E 4839 MET cc_start: 0.9025 (tpp) cc_final: 0.8500 (tpp) REVERT: E 4957 LYS cc_start: 0.8967 (mtpt) cc_final: 0.8655 (tmtt) REVERT: E 5013 MET cc_start: 0.8778 (mtp) cc_final: 0.8299 (ttm) outliers start: 7 outliers final: 3 residues processed: 1126 average time/residue: 0.9765 time to fit residues: 1929.2916 Evaluate side-chains 868 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 865 time to evaluate : 9.613 ------------------------------------------------------------------------------- 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: 7.9990 chunk 17 optimal weight: 9.9990 chunk 24 optimal weight: 5.9990 chunk 36 optimal weight: 20.0000 chunk 38 optimal weight: 20.0000 chunk 19 optimal weight: 0.1980 chunk 34 optimal weight: 0.6980 chunk 10 optimal weight: 0.9990 chunk 32 optimal weight: 5.9990 chunk 21 optimal weight: 8.9990 chunk 0 optimal weight: 20.0000 overall best weight: 2.7786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 87 HIS ** B 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 473 ASN ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1598 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1678 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1972 ASN ** B1973 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B2127 GLN ** B3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4020 GLN ** B4034 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4130 ASN ** B4153 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4806 ASN G 57 ASN ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 413 GLN ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G1679 ASN G1972 ASN ** G2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G3704 HIS ** G3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4020 GLN ** G4034 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4130 ASN ** G4156 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G4714 ASN I 57 ASN ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 113 HIS ** I 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 413 GLN ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1598 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I1679 ASN I1972 ASN ** I2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I3950 ASN ** I4034 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I4130 ASN ** I4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 151 HIS ** E 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 413 GLN ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1598 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1679 ASN E1972 ASN ** E2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3781 GLN ** E3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3946 GLN E3950 ASN ** E4034 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E4130 ASN ** E4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E4806 ASN Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8060 moved from start: 0.4016 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 123720 Z= 0.186 Angle : 0.633 9.987 168736 Z= 0.323 Chirality : 0.039 0.246 19720 Planarity : 0.004 0.081 22200 Dihedral : 6.198 83.384 18292 Min Nonbonded Distance : 2.082 Molprobity Statistics. All-atom Clashscore : 14.36 Ramachandran Plot: Outliers : 0.16 % Allowed : 10.62 % Favored : 89.23 % Rotamer: Outliers : 0.01 % Allowed : 2.76 % Favored : 97.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 1.98 % Twisted General : 0.14 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.92 (0.07), residues: 13356 helix: 0.14 (0.07), residues: 5896 sheet: -1.95 (0.15), residues: 1200 loop : -2.59 (0.08), residues: 6260 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP E3661 HIS 0.007 0.001 HIS B4983 PHE 0.016 0.002 PHE B2012 TYR 0.021 0.001 TYR G1711 ARG 0.008 0.000 ARG E2330 *********************** 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 1148 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1147 time to evaluate : 8.960 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 73 LYS cc_start: 0.9602 (tttm) cc_final: 0.9399 (mptt) REVERT: H 26 TYR cc_start: 0.8275 (p90) cc_final: 0.7974 (p90) REVERT: H 73 LYS cc_start: 0.9623 (tttm) cc_final: 0.9411 (mmtm) REVERT: J 100 ASP cc_start: 0.8035 (t70) cc_final: 0.7830 (t70) REVERT: J 106 LEU cc_start: 0.9073 (mt) cc_final: 0.8828 (pt) REVERT: B 149 THR cc_start: 0.9129 (p) cc_final: 0.8786 (p) REVERT: B 151 HIS cc_start: 0.8908 (m90) cc_final: 0.8595 (m-70) REVERT: B 195 PHE cc_start: 0.7249 (m-80) cc_final: 0.6629 (m-80) REVERT: B 196 MET cc_start: 0.8793 (mmt) cc_final: 0.8383 (mmt) REVERT: B 961 MET cc_start: 0.4459 (mmm) cc_final: 0.3979 (tpp) REVERT: B 971 ASP cc_start: 0.8254 (t0) cc_final: 0.7683 (p0) REVERT: B 1108 GLU cc_start: 0.8933 (mm-30) cc_final: 0.8179 (tm-30) REVERT: B 1157 GLU cc_start: 0.9427 (tp30) cc_final: 0.9062 (tp30) REVERT: B 1657 LEU cc_start: 0.9309 (mm) cc_final: 0.8908 (tp) REVERT: B 1939 MET cc_start: 0.8679 (mtm) cc_final: 0.8036 (mtp) REVERT: B 2101 MET cc_start: 0.9228 (ttp) cc_final: 0.8766 (tmm) REVERT: B 2170 MET cc_start: 0.8482 (tpt) cc_final: 0.7904 (tpp) REVERT: B 2198 MET cc_start: 0.9300 (mpp) cc_final: 0.8799 (mpp) REVERT: B 2211 MET cc_start: 0.9345 (ttm) cc_final: 0.8934 (tpp) REVERT: B 2228 MET cc_start: 0.8902 (tmm) cc_final: 0.8632 (tmm) REVERT: B 2251 PHE cc_start: 0.8938 (t80) cc_final: 0.8706 (t80) REVERT: B 2337 PHE cc_start: 0.8945 (m-10) cc_final: 0.8612 (m-10) REVERT: B 2347 GLU cc_start: 0.8568 (pp20) cc_final: 0.8299 (mp0) REVERT: B 2874 MET cc_start: 0.5137 (mtt) cc_final: 0.4763 (mtt) REVERT: B 2888 ARG cc_start: 0.6609 (tpp-160) cc_final: 0.5109 (ptm160) REVERT: B 3719 ASP cc_start: 0.9018 (t0) cc_final: 0.8516 (t0) REVERT: B 3723 MET cc_start: 0.8995 (mpp) cc_final: 0.8778 (mpp) REVERT: B 3729 MET cc_start: 0.9222 (mtm) cc_final: 0.8820 (ptp) REVERT: B 3757 GLU cc_start: 0.9140 (tp30) cc_final: 0.8917 (tt0) REVERT: B 3778 MET cc_start: 0.9199 (ppp) cc_final: 0.8862 (ppp) REVERT: B 3836 MET cc_start: 0.9145 (ttm) cc_final: 0.8783 (ttm) REVERT: B 3924 LEU cc_start: 0.9691 (tp) cc_final: 0.8932 (tp) REVERT: B 3928 GLU cc_start: 0.9013 (mm-30) cc_final: 0.8810 (mm-30) REVERT: B 3955 MET cc_start: 0.9090 (ttt) cc_final: 0.8679 (tpp) REVERT: B 3982 HIS cc_start: 0.9263 (m-70) cc_final: 0.8576 (m90) REVERT: B 4023 MET cc_start: 0.9216 (tmm) cc_final: 0.8564 (tmm) REVERT: B 4024 VAL cc_start: 0.9610 (p) cc_final: 0.9297 (p) REVERT: B 4026 MET cc_start: 0.9333 (tmm) cc_final: 0.8957 (tmm) REVERT: B 4034 ASN cc_start: 0.8481 (t0) cc_final: 0.8150 (t0) REVERT: B 4039 MET cc_start: 0.8700 (pmm) cc_final: 0.8316 (pmm) REVERT: B 4044 MET cc_start: 0.9407 (mmm) cc_final: 0.8847 (mmm) REVERT: B 4060 LYS cc_start: 0.9728 (tptt) cc_final: 0.9373 (tptp) REVERT: B 4068 LEU cc_start: 0.9305 (tp) cc_final: 0.8847 (pp) REVERT: B 4107 GLU cc_start: 0.9164 (mp0) cc_final: 0.8927 (pt0) REVERT: B 4207 MET cc_start: 0.8884 (mmp) cc_final: 0.8533 (mmm) REVERT: B 4639 MET cc_start: 0.7490 (tmm) cc_final: 0.7285 (ttp) REVERT: B 4702 ASP cc_start: 0.9044 (m-30) cc_final: 0.8766 (m-30) REVERT: B 4730 ASP cc_start: 0.8761 (m-30) cc_final: 0.8519 (m-30) REVERT: B 4796 MET cc_start: 0.9261 (tpt) cc_final: 0.9033 (tpp) REVERT: B 4818 MET cc_start: 0.7264 (tpt) cc_final: 0.6926 (tpt) REVERT: B 4823 LEU cc_start: 0.9540 (mt) cc_final: 0.9231 (mt) REVERT: B 4839 MET cc_start: 0.8812 (tpp) cc_final: 0.8395 (tpp) REVERT: B 4879 MET cc_start: 0.9070 (tpp) cc_final: 0.8830 (mmm) REVERT: B 4985 LEU cc_start: 0.9269 (tp) cc_final: 0.8956 (tp) REVERT: B 5013 MET cc_start: 0.8755 (mtp) cc_final: 0.8185 (ttm) REVERT: G 62 LEU cc_start: 0.9034 (mt) cc_final: 0.8713 (pt) REVERT: G 81 MET cc_start: 0.8883 (ttt) cc_final: 0.8621 (tpt) REVERT: G 195 PHE cc_start: 0.7938 (m-80) cc_final: 0.7128 (m-80) REVERT: G 196 MET cc_start: 0.8761 (mmp) cc_final: 0.8420 (mmt) REVERT: G 202 MET cc_start: 0.9134 (mmp) cc_final: 0.8599 (tmm) REVERT: G 263 GLU cc_start: 0.8901 (mt-10) cc_final: 0.8615 (mp0) REVERT: G 562 GLU cc_start: 0.9050 (tt0) cc_final: 0.8696 (tm-30) REVERT: G 568 LEU cc_start: 0.9710 (mp) cc_final: 0.9176 (tt) REVERT: G 976 ARG cc_start: 0.7047 (mmt-90) cc_final: 0.6326 (tmm160) REVERT: G 1157 GLU cc_start: 0.9521 (tp30) cc_final: 0.9193 (tp30) REVERT: G 1657 LEU cc_start: 0.9492 (mm) cc_final: 0.9077 (tp) REVERT: G 1939 MET cc_start: 0.8836 (mtm) cc_final: 0.8137 (mtp) REVERT: G 2101 MET cc_start: 0.9361 (ttp) cc_final: 0.9011 (tmm) REVERT: G 2116 LEU cc_start: 0.9726 (tp) cc_final: 0.9428 (tp) REVERT: G 2178 MET cc_start: 0.8962 (tpp) cc_final: 0.8716 (tpp) REVERT: G 2198 MET cc_start: 0.9167 (mpp) cc_final: 0.8828 (mpp) REVERT: G 2250 MET cc_start: 0.9635 (mmm) cc_final: 0.9045 (mmm) REVERT: G 2251 PHE cc_start: 0.9055 (t80) cc_final: 0.8827 (t80) REVERT: G 2816 MET cc_start: -0.4094 (mtm) cc_final: -0.4689 (tpp) REVERT: G 3719 ASP cc_start: 0.9047 (t0) cc_final: 0.8719 (t0) REVERT: G 3793 MET cc_start: 0.8667 (mmp) cc_final: 0.8275 (mmp) REVERT: G 3836 MET cc_start: 0.9440 (ttm) cc_final: 0.8963 (ttt) REVERT: G 3897 ASN cc_start: 0.8742 (t0) cc_final: 0.8344 (t0) REVERT: G 4023 MET cc_start: 0.9310 (tmm) cc_final: 0.9003 (ppp) REVERT: G 4024 VAL cc_start: 0.9629 (p) cc_final: 0.8917 (p) REVERT: G 4030 LEU cc_start: 0.9598 (tp) cc_final: 0.9293 (tt) REVERT: G 4034 ASN cc_start: 0.8531 (t0) cc_final: 0.8043 (t0) REVERT: G 4044 MET cc_start: 0.9545 (mmp) cc_final: 0.9095 (mmm) REVERT: G 4064 MET cc_start: 0.9242 (ptp) cc_final: 0.9010 (ptp) REVERT: G 4068 LEU cc_start: 0.9170 (tp) cc_final: 0.8746 (pp) REVERT: G 4107 GLU cc_start: 0.9242 (mp0) cc_final: 0.8875 (mp0) REVERT: G 4168 GLU cc_start: 0.9154 (tp30) cc_final: 0.8692 (tp30) REVERT: G 4207 MET cc_start: 0.8997 (mmp) cc_final: 0.8659 (mmm) REVERT: G 4702 ASP cc_start: 0.9156 (m-30) cc_final: 0.8853 (m-30) REVERT: G 4730 ASP cc_start: 0.8844 (m-30) cc_final: 0.8535 (m-30) REVERT: G 4839 MET cc_start: 0.8927 (tpp) cc_final: 0.8603 (tpp) REVERT: G 4985 LEU cc_start: 0.9283 (tp) cc_final: 0.8969 (tp) REVERT: G 5013 MET cc_start: 0.8822 (mtp) cc_final: 0.8189 (ttm) REVERT: I 62 LEU cc_start: 0.8999 (mt) cc_final: 0.8713 (pt) REVERT: I 81 MET cc_start: 0.8847 (ttt) cc_final: 0.8581 (tpt) REVERT: I 116 MET cc_start: 0.8689 (mtm) cc_final: 0.8444 (mtt) REVERT: I 202 MET cc_start: 0.9115 (mmp) cc_final: 0.8365 (tmm) REVERT: I 453 GLU cc_start: 0.8754 (mm-30) cc_final: 0.8435 (mm-30) REVERT: I 568 LEU cc_start: 0.9711 (mt) cc_final: 0.9293 (tt) REVERT: I 575 LEU cc_start: 0.9148 (mp) cc_final: 0.8872 (tt) REVERT: I 667 MET cc_start: 0.8434 (tpt) cc_final: 0.8182 (tpp) REVERT: I 757 PHE cc_start: 0.8327 (m-10) cc_final: 0.8120 (m-10) REVERT: I 1575 LEU cc_start: 0.9073 (pt) cc_final: 0.8872 (tt) REVERT: I 1579 MET cc_start: 0.8654 (mtm) cc_final: 0.8402 (mtp) REVERT: I 1851 MET cc_start: 0.8812 (mmt) cc_final: 0.8579 (mmp) REVERT: I 1939 MET cc_start: 0.8866 (mtm) cc_final: 0.8244 (mtp) REVERT: I 2101 MET cc_start: 0.9330 (ttp) cc_final: 0.8875 (tmm) REVERT: I 2186 MET cc_start: 0.7881 (mmt) cc_final: 0.7673 (mmp) REVERT: I 2198 MET cc_start: 0.9201 (mpp) cc_final: 0.8803 (mpp) REVERT: I 2211 MET cc_start: 0.9136 (ttt) cc_final: 0.8554 (tpp) REVERT: I 2251 PHE cc_start: 0.9018 (t80) cc_final: 0.8764 (t80) REVERT: I 2457 LEU cc_start: 0.9448 (mt) cc_final: 0.9226 (pp) REVERT: I 2790 MET cc_start: 0.2179 (mtp) cc_final: 0.1869 (mtm) REVERT: I 3719 ASP cc_start: 0.9155 (t0) cc_final: 0.8892 (t0) REVERT: I 3723 MET cc_start: 0.9326 (mmt) cc_final: 0.8950 (mmp) REVERT: I 3778 MET cc_start: 0.9195 (ppp) cc_final: 0.8792 (ppp) REVERT: I 3780 LEU cc_start: 0.9656 (mp) cc_final: 0.8802 (mp) REVERT: I 3836 MET cc_start: 0.9388 (ttm) cc_final: 0.8898 (ttt) REVERT: I 3897 ASN cc_start: 0.8771 (t0) cc_final: 0.8390 (t0) REVERT: I 3955 MET cc_start: 0.9173 (mmm) cc_final: 0.8938 (mmm) REVERT: I 4023 MET cc_start: 0.9261 (tmm) cc_final: 0.8890 (ppp) REVERT: I 4024 VAL cc_start: 0.9602 (p) cc_final: 0.8900 (p) REVERT: I 4034 ASN cc_start: 0.8620 (t0) cc_final: 0.8126 (t0) REVERT: I 4044 MET cc_start: 0.9343 (mmm) cc_final: 0.8720 (mmm) REVERT: I 4050 GLU cc_start: 0.9333 (tt0) cc_final: 0.8961 (mm-30) REVERT: I 4060 LYS cc_start: 0.9714 (tptt) cc_final: 0.9296 (tptp) REVERT: I 4068 LEU cc_start: 0.8768 (tt) cc_final: 0.8523 (pp) REVERT: I 4107 GLU cc_start: 0.9259 (mp0) cc_final: 0.8928 (mp0) REVERT: I 4184 MET cc_start: 0.8614 (tmm) cc_final: 0.8367 (tmm) REVERT: I 4207 MET cc_start: 0.8888 (mmp) cc_final: 0.8565 (mmm) REVERT: I 4702 ASP cc_start: 0.9099 (m-30) cc_final: 0.8795 (m-30) REVERT: I 4818 MET cc_start: 0.6985 (tpt) cc_final: 0.6691 (tpt) REVERT: I 4839 MET cc_start: 0.8963 (tpp) cc_final: 0.8510 (tpp) REVERT: I 4985 LEU cc_start: 0.9234 (tp) cc_final: 0.8991 (tp) REVERT: I 5013 MET cc_start: 0.8825 (mtp) cc_final: 0.8319 (ttm) REVERT: E 62 LEU cc_start: 0.8979 (mt) cc_final: 0.8672 (pt) REVERT: E 81 MET cc_start: 0.8881 (ttt) cc_final: 0.8622 (tpt) REVERT: E 116 MET cc_start: 0.8701 (mtm) cc_final: 0.8418 (mtt) REVERT: E 150 MET cc_start: 0.7709 (tpt) cc_final: 0.7384 (tpt) REVERT: E 156 GLN cc_start: 0.8348 (tp-100) cc_final: 0.8108 (mp10) REVERT: E 195 PHE cc_start: 0.7214 (m-10) cc_final: 0.6706 (m-80) REVERT: E 196 MET cc_start: 0.8901 (mmp) cc_final: 0.8678 (mmt) REVERT: E 202 MET cc_start: 0.9181 (mmp) cc_final: 0.8372 (tmm) REVERT: E 562 GLU cc_start: 0.9050 (tt0) cc_final: 0.8696 (tm-30) REVERT: E 737 LEU cc_start: 0.8919 (mt) cc_final: 0.8638 (pt) REVERT: E 1108 GLU cc_start: 0.9049 (mm-30) cc_final: 0.8202 (tm-30) REVERT: E 1157 GLU cc_start: 0.9511 (tp30) cc_final: 0.9211 (tp30) REVERT: E 1657 LEU cc_start: 0.9354 (mm) cc_final: 0.8943 (tp) REVERT: E 1731 LEU cc_start: 0.8829 (mt) cc_final: 0.8414 (mt) REVERT: E 2101 MET cc_start: 0.9342 (ttp) cc_final: 0.9037 (tmm) REVERT: E 2153 MET cc_start: 0.9389 (mmp) cc_final: 0.9152 (mmp) REVERT: E 2198 MET cc_start: 0.9099 (mpp) cc_final: 0.8790 (mpp) REVERT: E 2251 PHE cc_start: 0.9129 (t80) cc_final: 0.8866 (t80) REVERT: E 2790 MET cc_start: 0.2279 (mtp) cc_final: 0.1920 (mtm) REVERT: E 3667 HIS cc_start: 0.8034 (t-90) cc_final: 0.7746 (t-90) REVERT: E 3719 ASP cc_start: 0.9070 (t0) cc_final: 0.8557 (t0) REVERT: E 3793 MET cc_start: 0.8995 (pmm) cc_final: 0.8763 (pmm) REVERT: E 3836 MET cc_start: 0.9382 (ttm) cc_final: 0.8926 (ttt) REVERT: E 3897 ASN cc_start: 0.8793 (t0) cc_final: 0.8421 (t0) REVERT: E 3955 MET cc_start: 0.8809 (mmm) cc_final: 0.8581 (mmm) REVERT: E 3999 MET cc_start: 0.9069 (mmm) cc_final: 0.8782 (mmm) REVERT: E 4023 MET cc_start: 0.9275 (tmm) cc_final: 0.9050 (ppp) REVERT: E 4024 VAL cc_start: 0.9622 (p) cc_final: 0.9003 (p) REVERT: E 4034 ASN cc_start: 0.8539 (t0) cc_final: 0.8074 (t0) REVERT: E 4044 MET cc_start: 0.9531 (mmp) cc_final: 0.9079 (mmm) REVERT: E 4057 MET cc_start: 0.9290 (ptt) cc_final: 0.8856 (ptt) REVERT: E 4064 MET cc_start: 0.9222 (ptp) cc_final: 0.8924 (ptp) REVERT: E 4068 LEU cc_start: 0.8762 (tt) cc_final: 0.8546 (pp) REVERT: E 4107 GLU cc_start: 0.9270 (mp0) cc_final: 0.8934 (mp0) REVERT: E 4168 GLU cc_start: 0.9209 (tp30) cc_final: 0.8787 (tp30) REVERT: E 4207 MET cc_start: 0.8912 (mmp) cc_final: 0.8617 (mmm) REVERT: E 4702 ASP cc_start: 0.9121 (m-30) cc_final: 0.8827 (m-30) REVERT: E 4727 LYS cc_start: 0.9699 (tttt) cc_final: 0.9486 (tttm) REVERT: E 4730 ASP cc_start: 0.8816 (m-30) cc_final: 0.8573 (m-30) REVERT: E 4823 LEU cc_start: 0.9546 (mt) cc_final: 0.9297 (mt) REVERT: E 4839 MET cc_start: 0.8915 (tpp) cc_final: 0.8595 (tpp) REVERT: E 4985 LEU cc_start: 0.9259 (tp) cc_final: 0.8977 (tp) REVERT: E 5013 MET cc_start: 0.8790 (mtp) cc_final: 0.8183 (ttm) REVERT: E 5030 LYS cc_start: 0.9331 (tttm) cc_final: 0.9119 (mttp) outliers start: 1 outliers final: 0 residues processed: 1148 average time/residue: 0.9751 time to fit residues: 1977.6700 Evaluate side-chains 876 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 876 time to evaluate : 8.857 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 28 optimal weight: 0.8980 chunk 15 optimal weight: 0.1980 chunk 32 optimal weight: 30.0000 chunk 26 optimal weight: 20.0000 chunk 0 optimal weight: 20.0000 chunk 19 optimal weight: 7.9990 chunk 34 optimal weight: 0.5980 chunk 9 optimal weight: 8.9990 chunk 13 optimal weight: 9.9990 chunk 7 optimal weight: 7.9990 chunk 22 optimal weight: 30.0000 overall best weight: 3.5384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 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** ** B1678 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1972 ASN ** B2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2041 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B2881 ASN ** B3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3970 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4020 GLN ** B4034 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4130 ASN ** B4153 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B4156 HIS ** B4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4728 HIS ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 151 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G1972 ASN ** G1973 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G2035 HIS ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G2763 HIS G3704 HIS ** G3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4020 GLN ** G4034 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4130 ASN ** G4156 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G4250 GLN ** G4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G4728 HIS ** I 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I1972 ASN ** I2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I2035 HIS I2125 HIS ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4034 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I4130 ASN I4250 GLN ** I4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 113 HIS ** E 151 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1972 ASN ** E1973 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2035 HIS ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3813 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3970 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4034 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E4130 ASN ** E4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E4864 ASN Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8077 moved from start: 0.4337 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.067 123720 Z= 0.216 Angle : 0.641 9.432 168736 Z= 0.328 Chirality : 0.039 0.250 19720 Planarity : 0.004 0.079 22200 Dihedral : 6.058 79.035 18292 Min Nonbonded Distance : 2.061 Molprobity Statistics. All-atom Clashscore : 15.37 Ramachandran Plot: Outliers : 0.12 % Allowed : 11.48 % Favored : 88.40 % Rotamer: Outliers : 0.02 % Allowed : 2.96 % Favored : 97.02 % 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: -1.73 (0.07), residues: 13356 helix: 0.36 (0.07), residues: 5980 sheet: -1.86 (0.15), residues: 1176 loop : -2.60 (0.08), residues: 6200 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.002 TRP E3661 HIS 0.012 0.001 HIS G4983 PHE 0.018 0.002 PHE E2334 TYR 0.024 0.002 TYR B1711 ARG 0.010 0.000 ARG I1661 *********************** 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 1051 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 1049 time to evaluate : 9.092 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: A 73 LYS cc_start: 0.9609 (tttm) cc_final: 0.9365 (mmtm) REVERT: H 26 TYR cc_start: 0.8274 (p90) cc_final: 0.7940 (p90) REVERT: J 106 LEU cc_start: 0.9030 (mt) cc_final: 0.8774 (pt) REVERT: B 149 THR cc_start: 0.9093 (p) cc_final: 0.8828 (p) REVERT: B 151 HIS cc_start: 0.8903 (m90) cc_final: 0.8587 (m-70) REVERT: B 195 PHE cc_start: 0.7287 (m-80) cc_final: 0.6693 (m-80) REVERT: B 196 MET cc_start: 0.8852 (mmt) cc_final: 0.8477 (mmt) REVERT: B 971 ASP cc_start: 0.8219 (t0) cc_final: 0.7591 (p0) REVERT: B 1108 GLU cc_start: 0.9041 (mm-30) cc_final: 0.8303 (tm-30) REVERT: B 1157 GLU cc_start: 0.9407 (tp30) cc_final: 0.9032 (tp30) REVERT: B 1579 MET cc_start: 0.8708 (mtm) cc_final: 0.8366 (mtm) REVERT: B 1601 MET cc_start: 0.8511 (mpp) cc_final: 0.8299 (mpp) REVERT: B 1657 LEU cc_start: 0.9382 (mm) cc_final: 0.8997 (tp) REVERT: B 1851 MET cc_start: 0.8918 (mmt) cc_final: 0.8608 (mmt) REVERT: B 1939 MET cc_start: 0.8749 (mtm) cc_final: 0.8260 (mtp) REVERT: B 2101 MET cc_start: 0.9196 (ttp) cc_final: 0.8766 (tmm) REVERT: B 2170 MET cc_start: 0.8613 (tpt) cc_final: 0.7874 (tpt) REVERT: B 2198 MET cc_start: 0.9343 (mpp) cc_final: 0.8805 (mpp) REVERT: B 2211 MET cc_start: 0.9395 (ttm) cc_final: 0.9112 (mtp) REVERT: B 2250 MET cc_start: 0.9550 (mmp) cc_final: 0.9332 (mmm) REVERT: B 2347 GLU cc_start: 0.8499 (pp20) cc_final: 0.8298 (mp0) REVERT: B 2874 MET cc_start: 0.4882 (mtt) cc_final: 0.4316 (mtt) REVERT: B 2888 ARG cc_start: 0.6628 (tpp-160) cc_final: 0.5068 (ptm160) REVERT: B 3719 ASP cc_start: 0.8983 (t0) cc_final: 0.8422 (t0) REVERT: B 3729 MET cc_start: 0.9233 (mtm) cc_final: 0.8796 (ptp) REVERT: B 3757 GLU cc_start: 0.9140 (tp30) cc_final: 0.8847 (tp30) REVERT: B 3778 MET cc_start: 0.9142 (ppp) cc_final: 0.8837 (ppp) REVERT: B 3780 LEU cc_start: 0.9640 (mp) cc_final: 0.9125 (mp) REVERT: B 3816 MET cc_start: 0.9382 (mmt) cc_final: 0.9012 (mmp) REVERT: B 3836 MET cc_start: 0.9103 (ttm) cc_final: 0.8704 (ttm) REVERT: B 3982 HIS cc_start: 0.9269 (m-70) cc_final: 0.8687 (m90) REVERT: B 4023 MET cc_start: 0.9246 (tmm) cc_final: 0.9019 (ppp) REVERT: B 4024 VAL cc_start: 0.9585 (p) cc_final: 0.8977 (p) REVERT: B 4026 MET cc_start: 0.9360 (tmm) cc_final: 0.9039 (tmm) REVERT: B 4030 LEU cc_start: 0.9411 (mt) cc_final: 0.9147 (mt) REVERT: B 4034 ASN cc_start: 0.8617 (t0) cc_final: 0.8380 (t0) REVERT: B 4039 MET cc_start: 0.8756 (pmm) cc_final: 0.8349 (pmm) REVERT: B 4044 MET cc_start: 0.9436 (mmm) cc_final: 0.8968 (mmm) REVERT: B 4060 LYS cc_start: 0.9736 (tptt) cc_final: 0.9375 (tptp) REVERT: B 4068 LEU cc_start: 0.9318 (tp) cc_final: 0.8835 (pp) REVERT: B 4107 GLU cc_start: 0.9199 (mp0) cc_final: 0.8984 (pt0) REVERT: B 4184 MET cc_start: 0.8721 (ppp) cc_final: 0.8282 (ppp) REVERT: B 4191 GLU cc_start: 0.7622 (mp0) cc_final: 0.7341 (mp0) REVERT: B 4207 MET cc_start: 0.8905 (mmp) cc_final: 0.8660 (mmm) REVERT: B 4231 MET cc_start: 0.9130 (mmt) cc_final: 0.8607 (mmt) REVERT: B 4639 MET cc_start: 0.7494 (tmm) cc_final: 0.7269 (ttp) REVERT: B 4796 MET cc_start: 0.9218 (tpt) cc_final: 0.9016 (tpt) REVERT: B 4818 MET cc_start: 0.7358 (tpt) cc_final: 0.6926 (tpt) REVERT: B 4823 LEU cc_start: 0.9543 (mt) cc_final: 0.9221 (mt) REVERT: B 4839 MET cc_start: 0.8807 (tpp) cc_final: 0.8368 (tpp) REVERT: B 4985 LEU cc_start: 0.9338 (tp) cc_final: 0.9019 (tp) REVERT: B 5013 MET cc_start: 0.8617 (mtp) cc_final: 0.8330 (ttm) REVERT: B 5016 GLU cc_start: 0.8450 (mt-10) cc_final: 0.8124 (mt-10) REVERT: G 62 LEU cc_start: 0.9046 (mt) cc_final: 0.8722 (pt) REVERT: G 81 MET cc_start: 0.8884 (ttt) cc_final: 0.8626 (tpt) REVERT: G 195 PHE cc_start: 0.7787 (m-80) cc_final: 0.7026 (m-80) REVERT: G 196 MET cc_start: 0.8821 (mmp) cc_final: 0.8485 (mmt) REVERT: G 202 MET cc_start: 0.9158 (mmp) cc_final: 0.8593 (tmm) REVERT: G 562 GLU cc_start: 0.9094 (tt0) cc_final: 0.8743 (tm-30) REVERT: G 960 MET cc_start: 0.7889 (tpp) cc_final: 0.7645 (tpp) REVERT: G 1108 GLU cc_start: 0.8045 (mp0) cc_final: 0.7753 (tm-30) REVERT: G 1157 GLU cc_start: 0.9507 (tp30) cc_final: 0.9162 (tp30) REVERT: G 1579 MET cc_start: 0.8415 (mtm) cc_final: 0.8198 (mtm) REVERT: G 1657 LEU cc_start: 0.9427 (mm) cc_final: 0.9041 (tp) REVERT: G 1939 MET cc_start: 0.8923 (mtm) cc_final: 0.8334 (mtp) REVERT: G 2101 MET cc_start: 0.9352 (ttp) cc_final: 0.9016 (tmm) REVERT: G 2178 MET cc_start: 0.8939 (tpp) cc_final: 0.8690 (tpp) REVERT: G 2198 MET cc_start: 0.9215 (mpp) cc_final: 0.8898 (mpp) REVERT: G 2251 PHE cc_start: 0.9114 (t80) cc_final: 0.8852 (t80) REVERT: G 2816 MET cc_start: -0.3916 (mtm) cc_final: -0.4526 (tpp) REVERT: G 3719 ASP cc_start: 0.9099 (t0) cc_final: 0.8751 (t0) REVERT: G 3723 MET cc_start: 0.9354 (mmp) cc_final: 0.8971 (mmp) REVERT: G 3778 MET cc_start: 0.9405 (ppp) cc_final: 0.9064 (ppp) REVERT: G 3836 MET cc_start: 0.9422 (ttm) cc_final: 0.9018 (ttt) REVERT: G 3897 ASN cc_start: 0.8790 (t0) cc_final: 0.8418 (t0) REVERT: G 3955 MET cc_start: 0.9178 (ttt) cc_final: 0.8912 (ttt) REVERT: G 3999 MET cc_start: 0.8882 (mmt) cc_final: 0.8396 (mmm) REVERT: G 4023 MET cc_start: 0.9353 (tmm) cc_final: 0.8994 (ppp) REVERT: G 4024 VAL cc_start: 0.9633 (p) cc_final: 0.8939 (p) REVERT: G 4034 ASN cc_start: 0.8549 (t0) cc_final: 0.8116 (t0) REVERT: G 4044 MET cc_start: 0.9361 (mmm) cc_final: 0.8898 (mmm) REVERT: G 4068 LEU cc_start: 0.9215 (tp) cc_final: 0.8812 (pp) REVERT: G 4107 GLU cc_start: 0.9285 (mp0) cc_final: 0.8946 (mp0) REVERT: G 4184 MET cc_start: 0.8632 (ppp) cc_final: 0.8292 (ppp) REVERT: G 4191 GLU cc_start: 0.7643 (mp0) cc_final: 0.7365 (mp0) REVERT: G 4207 MET cc_start: 0.9005 (mmp) cc_final: 0.8697 (mmm) REVERT: G 4231 MET cc_start: 0.9181 (mmt) cc_final: 0.8614 (mmt) REVERT: G 4245 MET cc_start: 0.9239 (mmm) cc_final: 0.8991 (mmt) REVERT: G 4702 ASP cc_start: 0.9168 (m-30) cc_final: 0.8942 (m-30) REVERT: G 4796 MET cc_start: 0.9212 (tpp) cc_final: 0.8981 (tpp) REVERT: G 4823 LEU cc_start: 0.9486 (mt) cc_final: 0.9219 (mt) REVERT: G 4839 MET cc_start: 0.8986 (tpp) cc_final: 0.8454 (tpp) REVERT: G 4874 MET cc_start: 0.7955 (mpp) cc_final: 0.7583 (mpp) REVERT: G 4985 LEU cc_start: 0.9340 (tp) cc_final: 0.9017 (tp) REVERT: G 5013 MET cc_start: 0.8752 (mtp) cc_final: 0.8307 (ttm) REVERT: G 5016 GLU cc_start: 0.8669 (mt-10) cc_final: 0.8259 (mt-10) REVERT: I 81 MET cc_start: 0.8833 (ttt) cc_final: 0.8537 (tpt) REVERT: I 116 MET cc_start: 0.8693 (mtm) cc_final: 0.8472 (mtt) REVERT: I 568 LEU cc_start: 0.9684 (mt) cc_final: 0.9303 (tt) REVERT: I 575 LEU cc_start: 0.9142 (mp) cc_final: 0.8880 (tt) REVERT: I 667 MET cc_start: 0.8412 (tpt) cc_final: 0.8181 (tpp) REVERT: I 960 MET cc_start: 0.7892 (tpp) cc_final: 0.7656 (tpp) REVERT: I 1579 MET cc_start: 0.8633 (mtm) cc_final: 0.8291 (mtp) REVERT: I 1657 LEU cc_start: 0.9357 (mt) cc_final: 0.9107 (tp) REVERT: I 1939 MET cc_start: 0.8926 (mtm) cc_final: 0.8298 (mtp) REVERT: I 2101 MET cc_start: 0.9349 (ttp) cc_final: 0.8941 (tmm) REVERT: I 2186 MET cc_start: 0.8017 (mmt) cc_final: 0.7816 (mmp) REVERT: I 2198 MET cc_start: 0.9175 (mpp) cc_final: 0.8914 (mpp) REVERT: I 2211 MET cc_start: 0.9199 (ttt) cc_final: 0.8554 (tpp) REVERT: I 2251 PHE cc_start: 0.9078 (t80) cc_final: 0.8825 (t80) REVERT: I 2334 PHE cc_start: 0.8814 (t80) cc_final: 0.8507 (t80) REVERT: I 2457 LEU cc_start: 0.9453 (mt) cc_final: 0.9190 (tp) REVERT: I 2790 MET cc_start: 0.2184 (mtp) cc_final: 0.1872 (mtm) REVERT: I 3778 MET cc_start: 0.9193 (ppp) cc_final: 0.8977 (ppp) REVERT: I 3782 MET cc_start: 0.9452 (tpp) cc_final: 0.9067 (tpt) REVERT: I 3836 MET cc_start: 0.9383 (ttm) cc_final: 0.8966 (ttt) REVERT: I 3897 ASN cc_start: 0.8802 (t0) cc_final: 0.8458 (t0) REVERT: I 3955 MET cc_start: 0.9197 (mmm) cc_final: 0.8911 (mmm) REVERT: I 3999 MET cc_start: 0.8781 (mmt) cc_final: 0.8351 (mmm) REVERT: I 4023 MET cc_start: 0.9311 (tmm) cc_final: 0.8907 (ppp) REVERT: I 4024 VAL cc_start: 0.9579 (p) cc_final: 0.9013 (p) REVERT: I 4030 LEU cc_start: 0.9492 (tp) cc_final: 0.9284 (tt) REVERT: I 4034 ASN cc_start: 0.8539 (t0) cc_final: 0.8120 (t0) REVERT: I 4044 MET cc_start: 0.9331 (mmm) cc_final: 0.8803 (mmm) REVERT: I 4046 ASP cc_start: 0.9181 (m-30) cc_final: 0.8963 (m-30) REVERT: I 4050 GLU cc_start: 0.9342 (tt0) cc_final: 0.8884 (mm-30) REVERT: I 4060 LYS cc_start: 0.9727 (tptt) cc_final: 0.9312 (tptp) REVERT: I 4075 GLU cc_start: 0.7975 (pt0) cc_final: 0.7766 (pt0) REVERT: I 4107 GLU cc_start: 0.9257 (mp0) cc_final: 0.8920 (mp0) REVERT: I 4184 MET cc_start: 0.8579 (tmm) cc_final: 0.8332 (tmm) REVERT: I 4207 MET cc_start: 0.8901 (mmp) cc_final: 0.8627 (mmm) REVERT: I 4231 MET cc_start: 0.9206 (mmt) cc_final: 0.8603 (mmt) REVERT: I 4702 ASP cc_start: 0.9106 (m-30) cc_final: 0.8818 (m-30) REVERT: I 4730 ASP cc_start: 0.9158 (m-30) cc_final: 0.8939 (m-30) REVERT: I 4796 MET cc_start: 0.9379 (tpt) cc_final: 0.9113 (tpt) REVERT: I 4818 MET cc_start: 0.7223 (tpt) cc_final: 0.6887 (tpt) REVERT: I 4823 LEU cc_start: 0.9462 (mt) cc_final: 0.9173 (mt) REVERT: I 4839 MET cc_start: 0.8960 (tpp) cc_final: 0.8485 (tpp) REVERT: I 4985 LEU cc_start: 0.9300 (tp) cc_final: 0.9064 (tp) REVERT: I 5013 MET cc_start: 0.8849 (mtp) cc_final: 0.8229 (ttm) REVERT: E 81 MET cc_start: 0.8881 (ttt) cc_final: 0.8627 (tpt) REVERT: E 116 MET cc_start: 0.8721 (mtm) cc_final: 0.8427 (mtt) REVERT: E 156 GLN cc_start: 0.8348 (tp-100) cc_final: 0.8140 (mp10) REVERT: E 195 PHE cc_start: 0.7320 (m-80) cc_final: 0.6886 (m-80) REVERT: E 562 GLU cc_start: 0.9095 (tt0) cc_final: 0.8804 (tm-30) REVERT: E 568 LEU cc_start: 0.9668 (mp) cc_final: 0.9098 (tt) REVERT: E 737 LEU cc_start: 0.8852 (mt) cc_final: 0.8509 (pt) REVERT: E 1108 GLU cc_start: 0.9089 (mm-30) cc_final: 0.8240 (tm-30) REVERT: E 1157 GLU cc_start: 0.9485 (tp30) cc_final: 0.9173 (tp30) REVERT: E 1579 MET cc_start: 0.8430 (mtm) cc_final: 0.8174 (mtm) REVERT: E 1601 MET cc_start: 0.8588 (mpp) cc_final: 0.8318 (mpp) REVERT: E 1657 LEU cc_start: 0.9325 (mm) cc_final: 0.8963 (tp) REVERT: E 2101 MET cc_start: 0.9364 (ttp) cc_final: 0.9072 (tmm) REVERT: E 2116 LEU cc_start: 0.9614 (tp) cc_final: 0.9132 (mt) REVERT: E 2153 MET cc_start: 0.9379 (mmp) cc_final: 0.9141 (mmp) REVERT: E 2251 PHE cc_start: 0.9172 (t80) cc_final: 0.8899 (t80) REVERT: E 2790 MET cc_start: 0.2267 (mtp) cc_final: 0.1907 (mtm) REVERT: E 3667 HIS cc_start: 0.8115 (t-90) cc_final: 0.7853 (t-90) REVERT: E 3719 ASP cc_start: 0.9076 (t0) cc_final: 0.8534 (t0) REVERT: E 3782 MET cc_start: 0.9514 (tpp) cc_final: 0.9280 (tpp) REVERT: E 3836 MET cc_start: 0.9397 (ttm) cc_final: 0.8983 (ttt) REVERT: E 3897 ASN cc_start: 0.8788 (t0) cc_final: 0.8461 (t0) REVERT: E 3999 MET cc_start: 0.9028 (mmm) cc_final: 0.8668 (mmm) REVERT: E 4024 VAL cc_start: 0.9608 (p) cc_final: 0.8997 (p) REVERT: E 4034 ASN cc_start: 0.8519 (t0) cc_final: 0.8108 (t0) REVERT: E 4044 MET cc_start: 0.9314 (mmm) cc_final: 0.8755 (mmm) REVERT: E 4107 GLU cc_start: 0.9275 (mp0) cc_final: 0.8933 (mp0) REVERT: E 4184 MET cc_start: 0.8757 (ppp) cc_final: 0.8374 (ppp) REVERT: E 4207 MET cc_start: 0.8905 (mmp) cc_final: 0.8607 (mmm) REVERT: E 4227 GLU cc_start: 0.7849 (tp30) cc_final: 0.7130 (mt-10) REVERT: E 4231 MET cc_start: 0.9185 (mmt) cc_final: 0.8625 (mmt) REVERT: E 4730 ASP cc_start: 0.8861 (m-30) cc_final: 0.8634 (m-30) REVERT: E 4823 LEU cc_start: 0.9451 (mt) cc_final: 0.9187 (mt) REVERT: E 4839 MET cc_start: 0.8988 (tpp) cc_final: 0.8476 (tpp) REVERT: E 4985 LEU cc_start: 0.9302 (tp) cc_final: 0.9013 (tp) REVERT: E 5013 MET cc_start: 0.8681 (mtp) cc_final: 0.8209 (ttm) outliers start: 2 outliers final: 0 residues processed: 1051 average time/residue: 0.9690 time to fit residues: 1812.3963 Evaluate side-chains 833 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 833 time to evaluate : 9.001 ------------------------------------------------------------------------------- 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: 7.9990 chunk 38 optimal weight: 5.9990 chunk 32 optimal weight: 6.9990 chunk 17 optimal weight: 20.0000 chunk 3 optimal weight: 8.9990 chunk 12 optimal weight: 30.0000 chunk 20 optimal weight: 10.0000 chunk 37 optimal weight: 8.9990 chunk 4 optimal weight: 10.0000 chunk 22 optimal weight: 30.0000 chunk 28 optimal weight: 7.9990 overall best weight: 7.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 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 597 HIS ** B1678 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1972 ASN ** B2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2041 HIS B2881 ASN B3647 HIS B3700 GLN ** B3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3994 HIS ** B4034 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4054 ASN B4102 GLN ** B4153 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B4714 ASN B4805 ASN ** G 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 151 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 412 ASN ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G1041 GLN ** G1678 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G1972 ASN ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G3647 HIS ** G3813 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4034 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4054 ASN G4102 GLN G4130 ASN ** G4156 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G4805 ASN ** I 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 151 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 412 ASN I 489 ASN ** I1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1678 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I1972 ASN I2036 GLN ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I3700 GLN I3781 GLN ** I3813 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4034 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I4043 GLN I4054 ASN I4102 GLN I4130 ASN ** I4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4805 ASN ** E 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 151 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 412 ASN ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1678 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E1972 ASN ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3647 HIS E3700 GLN ** E3813 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3970 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4034 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4054 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E4102 GLN ** E4130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E4250 GLN ** E4553 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E4805 ASN E4886 HIS Total number of N/Q/H flips: 38 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8159 moved from start: 0.4991 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.114 123720 Z= 0.403 Angle : 0.806 11.503 168736 Z= 0.415 Chirality : 0.043 0.266 19720 Planarity : 0.005 0.085 22200 Dihedral : 6.526 78.903 18292 Min Nonbonded Distance : 1.981 Molprobity Statistics. All-atom Clashscore : 22.78 Ramachandran Plot: Outliers : 0.14 % Allowed : 13.45 % Favored : 86.41 % Rotamer: Outliers : 0.00 % Allowed : 3.50 % Favored : 96.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 2.13 % Twisted General : 0.21 % 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: -2.14 (0.07), residues: 13356 helix: -0.00 (0.07), residues: 5928 sheet: -2.18 (0.15), residues: 1128 loop : -2.76 (0.07), residues: 6300 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.050 0.002 TRP G3661 HIS 0.033 0.002 HIS B 597 PHE 0.028 0.003 PHE B4808 TYR 0.031 0.002 TYR I4580 ARG 0.029 0.001 ARG B1661 *********************** 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 965 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 965 time to evaluate : 9.229 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: A 73 LYS cc_start: 0.9604 (tttm) cc_final: 0.9362 (mmtm) REVERT: H 26 TYR cc_start: 0.8405 (p90) cc_final: 0.7939 (p90) REVERT: J 106 LEU cc_start: 0.9058 (mt) cc_final: 0.8821 (pt) REVERT: B 116 MET cc_start: 0.8800 (mtm) cc_final: 0.8564 (mtt) REVERT: B 149 THR cc_start: 0.8741 (p) cc_final: 0.8383 (p) REVERT: B 151 HIS cc_start: 0.8873 (m90) cc_final: 0.8525 (m-70) REVERT: B 195 PHE cc_start: 0.7646 (m-80) cc_final: 0.7043 (m-80) REVERT: B 196 MET cc_start: 0.9012 (mmt) cc_final: 0.8709 (mmt) REVERT: B 971 ASP cc_start: 0.8249 (t0) cc_final: 0.7635 (p0) REVERT: B 1157 GLU cc_start: 0.9464 (tp30) cc_final: 0.9101 (tp30) REVERT: B 1713 ASP cc_start: 0.8860 (t0) cc_final: 0.8544 (t0) REVERT: B 1851 MET cc_start: 0.8946 (mmt) cc_final: 0.8695 (mmt) REVERT: B 1939 MET cc_start: 0.8866 (mtm) cc_final: 0.8370 (mtp) REVERT: B 2101 MET cc_start: 0.9211 (ttp) cc_final: 0.8772 (tmm) REVERT: B 2198 MET cc_start: 0.9391 (mpp) cc_final: 0.8853 (mpp) REVERT: B 2211 MET cc_start: 0.9399 (ttm) cc_final: 0.9140 (mtp) REVERT: B 2228 MET cc_start: 0.8992 (tmm) cc_final: 0.8707 (tmm) REVERT: B 2292 GLU cc_start: 0.8839 (tm-30) cc_final: 0.8241 (tp30) REVERT: B 2874 MET cc_start: 0.4610 (mtt) cc_final: 0.4164 (mtt) REVERT: B 2888 ARG cc_start: 0.6754 (tpp-160) cc_final: 0.5253 (ptm160) REVERT: B 3719 ASP cc_start: 0.9034 (t0) cc_final: 0.8258 (t0) REVERT: B 3723 MET cc_start: 0.9106 (mpp) cc_final: 0.8828 (mpp) REVERT: B 3778 MET cc_start: 0.9145 (ppp) cc_final: 0.8817 (ppp) REVERT: B 3780 LEU cc_start: 0.9593 (mp) cc_final: 0.9356 (mt) REVERT: B 3836 MET cc_start: 0.9132 (ttm) cc_final: 0.8843 (ttm) REVERT: B 3955 MET cc_start: 0.9161 (ttt) cc_final: 0.8907 (ttt) REVERT: B 4023 MET cc_start: 0.9379 (tmm) cc_final: 0.8739 (tmm) REVERT: B 4024 VAL cc_start: 0.9738 (p) cc_final: 0.9414 (p) REVERT: B 4026 MET cc_start: 0.9423 (tmm) cc_final: 0.9072 (tmm) REVERT: B 4034 ASN cc_start: 0.8871 (t0) cc_final: 0.8572 (t0) REVERT: B 4044 MET cc_start: 0.9259 (mmm) cc_final: 0.8729 (mmm) REVERT: B 4046 ASP cc_start: 0.9240 (m-30) cc_final: 0.9017 (m-30) REVERT: B 4064 MET cc_start: 0.9152 (ptp) cc_final: 0.8935 (ptp) REVERT: B 4068 LEU cc_start: 0.9337 (tp) cc_final: 0.8947 (pp) REVERT: B 4107 GLU cc_start: 0.9156 (mp0) cc_final: 0.8767 (mp0) REVERT: B 4184 MET cc_start: 0.8894 (ppp) cc_final: 0.8390 (ppp) REVERT: B 4191 GLU cc_start: 0.7490 (mp0) cc_final: 0.7249 (mp0) REVERT: B 4207 MET cc_start: 0.8944 (mmp) cc_final: 0.8478 (mmm) REVERT: B 4730 ASP cc_start: 0.9092 (m-30) cc_final: 0.8781 (m-30) REVERT: B 4796 MET cc_start: 0.9265 (tpt) cc_final: 0.8897 (tmm) REVERT: B 4818 MET cc_start: 0.7293 (tpt) cc_final: 0.6776 (tpt) REVERT: B 4879 MET cc_start: 0.9091 (mmm) cc_final: 0.8884 (mmm) REVERT: B 5016 GLU cc_start: 0.8653 (mt-10) cc_final: 0.8303 (mt-10) REVERT: G 62 LEU cc_start: 0.8992 (mt) cc_final: 0.8681 (pt) REVERT: G 81 MET cc_start: 0.8855 (ttt) cc_final: 0.8644 (tpt) REVERT: G 195 PHE cc_start: 0.7594 (m-80) cc_final: 0.6717 (m-80) REVERT: G 196 MET cc_start: 0.9022 (mmp) cc_final: 0.8757 (mmt) REVERT: G 202 MET cc_start: 0.9152 (mmp) cc_final: 0.8940 (mmm) REVERT: G 263 GLU cc_start: 0.8919 (mt-10) cc_final: 0.8654 (mp0) REVERT: G 316 PHE cc_start: 0.9250 (m-80) cc_final: 0.9022 (m-80) REVERT: G 562 GLU cc_start: 0.9208 (tt0) cc_final: 0.8931 (tm-30) REVERT: G 568 LEU cc_start: 0.9648 (mp) cc_final: 0.9137 (tt) REVERT: G 941 MET cc_start: 0.7404 (mpp) cc_final: 0.7201 (mpp) REVERT: G 1579 MET cc_start: 0.8688 (mtm) cc_final: 0.8352 (mtm) REVERT: G 1657 LEU cc_start: 0.9447 (mm) cc_final: 0.9061 (tp) REVERT: G 1713 ASP cc_start: 0.9000 (t0) cc_final: 0.8734 (t0) REVERT: G 1939 MET cc_start: 0.8964 (mtm) cc_final: 0.8339 (mtp) REVERT: G 2101 MET cc_start: 0.9339 (ttp) cc_final: 0.8861 (tmm) REVERT: G 2178 MET cc_start: 0.9048 (tpp) cc_final: 0.8708 (tpp) REVERT: G 2198 MET cc_start: 0.9302 (mpp) cc_final: 0.8985 (mpp) REVERT: G 2251 PHE cc_start: 0.9208 (t80) cc_final: 0.8980 (t80) REVERT: G 2347 GLU cc_start: 0.8732 (mp0) cc_final: 0.8531 (mp0) REVERT: G 2816 MET cc_start: -0.3720 (mtm) cc_final: -0.4361 (tpp) REVERT: G 3719 ASP cc_start: 0.9212 (t0) cc_final: 0.8838 (t0) REVERT: G 3723 MET cc_start: 0.9225 (mmp) cc_final: 0.8866 (mmp) REVERT: G 3757 GLU cc_start: 0.9203 (tp30) cc_final: 0.8876 (tt0) REVERT: G 3778 MET cc_start: 0.9388 (ppp) cc_final: 0.9082 (ppp) REVERT: G 3836 MET cc_start: 0.9408 (ttm) cc_final: 0.9025 (ttm) REVERT: G 3897 ASN cc_start: 0.9042 (t0) cc_final: 0.8748 (t0) REVERT: G 3999 MET cc_start: 0.9091 (mmm) cc_final: 0.8707 (mmm) REVERT: G 4023 MET cc_start: 0.9408 (tmm) cc_final: 0.9138 (tmm) REVERT: G 4034 ASN cc_start: 0.8869 (t0) cc_final: 0.8491 (t0) REVERT: G 4044 MET cc_start: 0.9321 (mmm) cc_final: 0.8722 (mmm) REVERT: G 4046 ASP cc_start: 0.9176 (m-30) cc_final: 0.8973 (m-30) REVERT: G 4064 MET cc_start: 0.9272 (ptp) cc_final: 0.8989 (ptp) REVERT: G 4068 LEU cc_start: 0.9213 (tp) cc_final: 0.8813 (pp) REVERT: G 4101 LYS cc_start: 0.8456 (mmmt) cc_final: 0.8246 (mmtt) REVERT: G 4107 GLU cc_start: 0.9258 (mp0) cc_final: 0.8887 (mp0) REVERT: G 4184 MET cc_start: 0.8919 (ppp) cc_final: 0.8420 (ppp) REVERT: G 4191 GLU cc_start: 0.7549 (mp0) cc_final: 0.7287 (mp0) REVERT: G 4207 MET cc_start: 0.8989 (mmp) cc_final: 0.8608 (mmm) REVERT: G 4730 ASP cc_start: 0.9139 (m-30) cc_final: 0.8813 (m-30) REVERT: G 4796 MET cc_start: 0.9253 (tpp) cc_final: 0.8950 (tpp) REVERT: G 5013 MET cc_start: 0.8699 (mtp) cc_final: 0.8316 (ttm) REVERT: G 5016 GLU cc_start: 0.8781 (mt-10) cc_final: 0.8380 (mt-10) REVERT: I 81 MET cc_start: 0.8848 (ttt) cc_final: 0.8622 (tpt) REVERT: I 116 MET cc_start: 0.8737 (mtm) cc_final: 0.8474 (mtt) REVERT: I 196 MET cc_start: 0.9075 (mmt) cc_final: 0.8840 (mmp) REVERT: I 202 MET cc_start: 0.9195 (mmp) cc_final: 0.8803 (mmm) REVERT: I 263 GLU cc_start: 0.8862 (mt-10) cc_final: 0.8541 (mp0) REVERT: I 575 LEU cc_start: 0.9271 (mp) cc_final: 0.8996 (tt) REVERT: I 667 MET cc_start: 0.8158 (tpt) cc_final: 0.7939 (tpp) REVERT: I 1579 MET cc_start: 0.8740 (mtm) cc_final: 0.8306 (mtp) REVERT: I 1939 MET cc_start: 0.9010 (mtm) cc_final: 0.8390 (mtp) REVERT: I 2101 MET cc_start: 0.9327 (ttp) cc_final: 0.8837 (tmm) REVERT: I 2116 LEU cc_start: 0.9627 (tp) cc_final: 0.9367 (mt) REVERT: I 2198 MET cc_start: 0.9394 (mpp) cc_final: 0.8816 (mpp) REVERT: I 2203 MET cc_start: 0.9037 (ppp) cc_final: 0.8770 (ppp) REVERT: I 2347 GLU cc_start: 0.8622 (mp0) cc_final: 0.8392 (mp0) REVERT: I 2790 MET cc_start: 0.2221 (mtp) cc_final: 0.1892 (mtm) REVERT: I 3778 MET cc_start: 0.9196 (ppp) cc_final: 0.8908 (ppp) REVERT: I 3780 LEU cc_start: 0.9661 (mp) cc_final: 0.9120 (mp) REVERT: I 3816 MET cc_start: 0.9670 (mmt) cc_final: 0.9251 (mmp) REVERT: I 3836 MET cc_start: 0.9365 (ttm) cc_final: 0.8971 (ttm) REVERT: I 3897 ASN cc_start: 0.9015 (t0) cc_final: 0.8760 (t0) REVERT: I 4024 VAL cc_start: 0.9619 (p) cc_final: 0.9071 (p) REVERT: I 4030 LEU cc_start: 0.9549 (tp) cc_final: 0.9325 (tt) REVERT: I 4034 ASN cc_start: 0.8823 (t0) cc_final: 0.8425 (t0) REVERT: I 4044 MET cc_start: 0.9309 (mmm) cc_final: 0.8714 (mmm) REVERT: I 4046 ASP cc_start: 0.9259 (m-30) cc_final: 0.9029 (m-30) REVERT: I 4050 GLU cc_start: 0.9380 (tt0) cc_final: 0.8886 (mm-30) REVERT: I 4107 GLU cc_start: 0.9236 (mp0) cc_final: 0.8890 (mp0) REVERT: I 4184 MET cc_start: 0.8527 (tmm) cc_final: 0.8099 (tmm) REVERT: I 4207 MET cc_start: 0.8991 (mmp) cc_final: 0.8592 (mmm) REVERT: I 4227 GLU cc_start: 0.8177 (tp30) cc_final: 0.7490 (mt-10) REVERT: I 4730 ASP cc_start: 0.9151 (m-30) cc_final: 0.8909 (m-30) REVERT: I 4796 MET cc_start: 0.9342 (tpt) cc_final: 0.8985 (tpt) REVERT: I 4818 MET cc_start: 0.7279 (tpt) cc_final: 0.6842 (tpt) REVERT: E 81 MET cc_start: 0.8851 (ttt) cc_final: 0.8642 (tpt) REVERT: E 116 MET cc_start: 0.8739 (mtm) cc_final: 0.8461 (mtt) REVERT: E 202 MET cc_start: 0.9209 (mmp) cc_final: 0.8508 (tmm) REVERT: E 263 GLU cc_start: 0.8867 (mt-10) cc_final: 0.8628 (mp0) REVERT: E 562 GLU cc_start: 0.9198 (tt0) cc_final: 0.8933 (tm-30) REVERT: E 667 MET cc_start: 0.8379 (tpt) cc_final: 0.8165 (tpp) REVERT: E 1579 MET cc_start: 0.8539 (mtm) cc_final: 0.8140 (mtm) REVERT: E 1657 LEU cc_start: 0.9442 (mm) cc_final: 0.9066 (tp) REVERT: E 1713 ASP cc_start: 0.8935 (t0) cc_final: 0.8700 (t0) REVERT: E 2101 MET cc_start: 0.9341 (ttp) cc_final: 0.8897 (tmm) REVERT: E 2153 MET cc_start: 0.9379 (mmp) cc_final: 0.9088 (mmp) REVERT: E 2198 MET cc_start: 0.9406 (mpp) cc_final: 0.8983 (mpp) REVERT: E 2203 MET cc_start: 0.9124 (ppp) cc_final: 0.8744 (ppp) REVERT: E 2211 MET cc_start: 0.9039 (tmm) cc_final: 0.8825 (tmm) REVERT: E 2251 PHE cc_start: 0.9226 (t80) cc_final: 0.9002 (t80) REVERT: E 2790 MET cc_start: 0.3009 (mtp) cc_final: 0.2633 (mtm) REVERT: E 3719 ASP cc_start: 0.9219 (t0) cc_final: 0.8687 (t0) REVERT: E 3836 MET cc_start: 0.9364 (ttm) cc_final: 0.8964 (ttm) REVERT: E 3897 ASN cc_start: 0.9033 (t0) cc_final: 0.8767 (t0) REVERT: E 3955 MET cc_start: 0.8971 (mmm) cc_final: 0.8730 (mmm) REVERT: E 4034 ASN cc_start: 0.8793 (t0) cc_final: 0.8385 (t0) REVERT: E 4044 MET cc_start: 0.9258 (mmm) cc_final: 0.8656 (mmm) REVERT: E 4046 ASP cc_start: 0.9188 (m-30) cc_final: 0.8969 (m-30) REVERT: E 4064 MET cc_start: 0.9274 (ptp) cc_final: 0.8869 (ptp) REVERT: E 4101 LYS cc_start: 0.8338 (mmmt) cc_final: 0.8126 (mmtt) REVERT: E 4107 GLU cc_start: 0.9266 (mp0) cc_final: 0.8912 (mp0) REVERT: E 4184 MET cc_start: 0.9006 (ppp) cc_final: 0.8240 (ppp) REVERT: E 4207 MET cc_start: 0.8998 (mmp) cc_final: 0.8557 (mmm) REVERT: E 4227 GLU cc_start: 0.8131 (tp30) cc_final: 0.7502 (mt-10) REVERT: E 4231 MET cc_start: 0.9207 (mmt) cc_final: 0.8565 (mmt) REVERT: E 4245 MET cc_start: 0.9299 (mmm) cc_final: 0.9077 (mmm) REVERT: E 4730 ASP cc_start: 0.8854 (m-30) cc_final: 0.8589 (m-30) REVERT: E 4796 MET cc_start: 0.9211 (tpp) cc_final: 0.8811 (tpt) REVERT: E 4818 MET cc_start: 0.7152 (tpt) cc_final: 0.6854 (tpt) REVERT: E 4954 MET cc_start: 0.9288 (mmm) cc_final: 0.8752 (mmp) REVERT: E 5013 MET cc_start: 0.8750 (mtp) cc_final: 0.8397 (ttm) outliers start: 0 outliers final: 0 residues processed: 965 average time/residue: 0.9545 time to fit residues: 1647.7272 Evaluate side-chains 772 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 772 time to evaluate : 9.048 ------------------------------------------------------------------------------- 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: 10.0000 chunk 32 optimal weight: 20.0000 chunk 38 optimal weight: 20.0000 chunk 24 optimal weight: 5.9990 chunk 23 optimal weight: 7.9990 chunk 17 optimal weight: 8.9990 chunk 15 optimal weight: 4.9990 chunk 11 optimal weight: 30.0000 chunk 7 optimal weight: 10.0000 chunk 26 optimal weight: 9.9990 chunk 19 optimal weight: 8.9990 overall best weight: 7.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 151 HIS ** B 273 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 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 720 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1678 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1972 ASN B2035 HIS B2881 ASN ** B3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4034 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4102 GLN B4130 ASN B4142 ASN ** B4153 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 151 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3700 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4034 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4130 ASN G4142 ASN ** G4156 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 151 HIS ** I 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 720 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3813 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4020 GLN ** I4034 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I4130 ASN I4142 ASN ** I4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4714 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 151 HIS ** E 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 720 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1972 ASN ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4034 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4054 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4553 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E4714 ASN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8163 moved from start: 0.5465 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.116 123720 Z= 0.374 Angle : 0.791 10.520 168736 Z= 0.407 Chirality : 0.043 0.307 19720 Planarity : 0.005 0.085 22200 Dihedral : 6.650 80.176 18292 Min Nonbonded Distance : 2.007 Molprobity Statistics. All-atom Clashscore : 22.59 Ramachandran Plot: Outliers : 0.16 % Allowed : 13.33 % Favored : 86.52 % Rotamer: Outliers : 0.00 % Allowed : 2.57 % Favored : 97.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 2.44 % Twisted General : 0.21 % 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: -2.27 (0.07), residues: 13356 helix: -0.19 (0.06), residues: 6052 sheet: -2.36 (0.14), residues: 1104 loop : -2.75 (0.07), residues: 6200 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.049 0.002 TRP I3661 HIS 0.018 0.002 HIS B4983 PHE 0.028 0.002 PHE B2012 TYR 0.040 0.002 TYR I4851 ARG 0.011 0.001 ARG I1661 *********************** 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 946 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 946 time to evaluate : 9.218 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: F 26 TYR cc_start: 0.8400 (p90) cc_final: 0.8125 (p90) REVERT: A 73 LYS cc_start: 0.9604 (tttm) cc_final: 0.9394 (mmtm) REVERT: J 106 LEU cc_start: 0.9146 (mt) cc_final: 0.8941 (pt) REVERT: B 195 PHE cc_start: 0.7695 (m-80) cc_final: 0.7147 (m-80) REVERT: B 1157 GLU cc_start: 0.9491 (tp30) cc_final: 0.9143 (tp30) REVERT: B 1579 MET cc_start: 0.8613 (mtm) cc_final: 0.8374 (mtm) REVERT: B 1851 MET cc_start: 0.9048 (mmt) cc_final: 0.8700 (mmt) REVERT: B 1939 MET cc_start: 0.8831 (mtm) cc_final: 0.8329 (mtp) REVERT: B 2101 MET cc_start: 0.9266 (ttp) cc_final: 0.8790 (tmm) REVERT: B 2198 MET cc_start: 0.9403 (mpp) cc_final: 0.8894 (mpp) REVERT: B 2211 MET cc_start: 0.9400 (ttm) cc_final: 0.9149 (tmm) REVERT: B 2228 MET cc_start: 0.8908 (tmm) cc_final: 0.8674 (tmm) REVERT: B 2292 GLU cc_start: 0.8973 (tm-30) cc_final: 0.8350 (tp30) REVERT: B 2874 MET cc_start: 0.4569 (mtt) cc_final: 0.4138 (mtt) REVERT: B 2888 ARG cc_start: 0.6413 (tpp-160) cc_final: 0.5446 (ptt90) REVERT: B 3716 LEU cc_start: 0.9202 (tp) cc_final: 0.8959 (tp) REVERT: B 3723 MET cc_start: 0.9125 (mpp) cc_final: 0.8865 (mpp) REVERT: B 3729 MET cc_start: 0.9197 (mtm) cc_final: 0.8891 (mtm) REVERT: B 3757 GLU cc_start: 0.9163 (tp30) cc_final: 0.8803 (tp30) REVERT: B 3778 MET cc_start: 0.9147 (ppp) cc_final: 0.8739 (ppp) REVERT: B 3836 MET cc_start: 0.9189 (ttm) cc_final: 0.8892 (ttm) REVERT: B 3928 GLU cc_start: 0.9120 (mm-30) cc_final: 0.8859 (mm-30) REVERT: B 4023 MET cc_start: 0.9324 (tmm) cc_final: 0.8808 (tmm) REVERT: B 4024 VAL cc_start: 0.9731 (p) cc_final: 0.9389 (p) REVERT: B 4026 MET cc_start: 0.9373 (tmm) cc_final: 0.8888 (tmm) REVERT: B 4030 LEU cc_start: 0.9443 (mt) cc_final: 0.9178 (mt) REVERT: B 4034 ASN cc_start: 0.8834 (t0) cc_final: 0.8563 (t0) REVERT: B 4044 MET cc_start: 0.9222 (mmm) cc_final: 0.8678 (mmm) REVERT: B 4046 ASP cc_start: 0.9252 (m-30) cc_final: 0.9004 (m-30) REVERT: B 4064 MET cc_start: 0.9192 (ptp) cc_final: 0.8945 (ptp) REVERT: B 4068 LEU cc_start: 0.9328 (tp) cc_final: 0.8938 (pp) REVERT: B 4107 GLU cc_start: 0.9171 (mp0) cc_final: 0.8808 (mp0) REVERT: B 4184 MET cc_start: 0.8963 (ppp) cc_final: 0.8393 (ppp) REVERT: B 4207 MET cc_start: 0.8897 (mmp) cc_final: 0.8447 (mmm) REVERT: B 4730 ASP cc_start: 0.9131 (m-30) cc_final: 0.8836 (m-30) REVERT: B 4818 MET cc_start: 0.7601 (tpt) cc_final: 0.7312 (tpt) REVERT: B 4879 MET cc_start: 0.9184 (mmm) cc_final: 0.8977 (mmm) REVERT: G 62 LEU cc_start: 0.8938 (mt) cc_final: 0.8584 (pt) REVERT: G 81 MET cc_start: 0.8863 (ttt) cc_final: 0.8626 (tpt) REVERT: G 195 PHE cc_start: 0.7702 (m-80) cc_final: 0.6874 (m-80) REVERT: G 196 MET cc_start: 0.9028 (mmp) cc_final: 0.8787 (mmt) REVERT: G 202 MET cc_start: 0.9128 (mmp) cc_final: 0.8859 (mmm) REVERT: G 263 GLU cc_start: 0.8911 (mt-10) cc_final: 0.8653 (pm20) REVERT: G 316 PHE cc_start: 0.9285 (m-80) cc_final: 0.8997 (m-80) REVERT: G 562 GLU cc_start: 0.9257 (tt0) cc_final: 0.9003 (tm-30) REVERT: G 568 LEU cc_start: 0.9682 (mp) cc_final: 0.9236 (tt) REVERT: G 1157 GLU cc_start: 0.9527 (tp30) cc_final: 0.9169 (tp30) REVERT: G 1579 MET cc_start: 0.8698 (mtm) cc_final: 0.8403 (mtm) REVERT: G 1601 MET cc_start: 0.9282 (mmp) cc_final: 0.9075 (mmm) REVERT: G 1657 LEU cc_start: 0.9408 (mm) cc_final: 0.9033 (tp) REVERT: G 1713 ASP cc_start: 0.8984 (t0) cc_final: 0.8734 (t0) REVERT: G 1939 MET cc_start: 0.8981 (mtm) cc_final: 0.8332 (mtp) REVERT: G 2101 MET cc_start: 0.9332 (ttp) cc_final: 0.8847 (tmm) REVERT: G 2178 MET cc_start: 0.8963 (tpp) cc_final: 0.8736 (tpp) REVERT: G 2198 MET cc_start: 0.9344 (mpp) cc_final: 0.8930 (mpp) REVERT: G 2203 MET cc_start: 0.8998 (ppp) cc_final: 0.8770 (ppp) REVERT: G 2251 PHE cc_start: 0.9196 (t80) cc_final: 0.8978 (t80) REVERT: G 2888 ARG cc_start: 0.7200 (tpp-160) cc_final: 0.5722 (ptm160) REVERT: G 3723 MET cc_start: 0.9257 (mmp) cc_final: 0.8908 (mmp) REVERT: G 3778 MET cc_start: 0.9462 (ppp) cc_final: 0.9108 (ppp) REVERT: G 3780 LEU cc_start: 0.9495 (mp) cc_final: 0.8496 (mm) REVERT: G 3793 MET cc_start: 0.8919 (mmp) cc_final: 0.8694 (mmp) REVERT: G 3836 MET cc_start: 0.9423 (ttm) cc_final: 0.9040 (ttm) REVERT: G 4023 MET cc_start: 0.9414 (tmm) cc_final: 0.9138 (ppp) REVERT: G 4034 ASN cc_start: 0.8814 (t0) cc_final: 0.8445 (t0) REVERT: G 4044 MET cc_start: 0.9304 (mmm) cc_final: 0.8685 (mmm) REVERT: G 4046 ASP cc_start: 0.9168 (m-30) cc_final: 0.8965 (m-30) REVERT: G 4068 LEU cc_start: 0.9238 (tp) cc_final: 0.8830 (pp) REVERT: G 4107 GLU cc_start: 0.9252 (mp0) cc_final: 0.8874 (mp0) REVERT: G 4163 PHE cc_start: 0.9346 (m-80) cc_final: 0.8819 (m-80) REVERT: G 4184 MET cc_start: 0.9051 (ppp) cc_final: 0.8402 (ppp) REVERT: G 4191 GLU cc_start: 0.7600 (mp0) cc_final: 0.7314 (mp0) REVERT: G 4207 MET cc_start: 0.8949 (mmp) cc_final: 0.8590 (mmm) REVERT: G 4227 GLU cc_start: 0.8513 (mm-30) cc_final: 0.8004 (mm-30) REVERT: G 4245 MET cc_start: 0.9311 (mmm) cc_final: 0.9046 (mmt) REVERT: G 4730 ASP cc_start: 0.9129 (m-30) cc_final: 0.8816 (m-30) REVERT: G 5013 MET cc_start: 0.8691 (mtp) cc_final: 0.8200 (ttm) REVERT: I 81 MET cc_start: 0.8838 (ttt) cc_final: 0.8581 (tpt) REVERT: I 116 MET cc_start: 0.8767 (mtm) cc_final: 0.8526 (mtt) REVERT: I 195 PHE cc_start: 0.8000 (m-80) cc_final: 0.7679 (m-80) REVERT: I 196 MET cc_start: 0.9034 (mmt) cc_final: 0.8832 (mmp) REVERT: I 575 LEU cc_start: 0.9197 (mp) cc_final: 0.8944 (tt) REVERT: I 1579 MET cc_start: 0.8797 (mtm) cc_final: 0.8355 (mtp) REVERT: I 1713 ASP cc_start: 0.9036 (t0) cc_final: 0.8798 (t0) REVERT: I 1939 MET cc_start: 0.8995 (mtm) cc_final: 0.8363 (mtp) REVERT: I 2101 MET cc_start: 0.9319 (ttp) cc_final: 0.8839 (tmm) REVERT: I 2116 LEU cc_start: 0.9650 (tp) cc_final: 0.9364 (mt) REVERT: I 2198 MET cc_start: 0.9323 (mpp) cc_final: 0.8878 (mpp) REVERT: I 2203 MET cc_start: 0.8826 (ppp) cc_final: 0.8585 (ppp) REVERT: I 2211 MET cc_start: 0.9297 (ttt) cc_final: 0.8713 (tpp) REVERT: I 2347 GLU cc_start: 0.8755 (mp0) cc_final: 0.8545 (mp0) REVERT: I 3778 MET cc_start: 0.9167 (ppp) cc_final: 0.8793 (ppp) REVERT: I 3836 MET cc_start: 0.9373 (ttm) cc_final: 0.8993 (ttm) REVERT: I 3928 GLU cc_start: 0.8954 (mp0) cc_final: 0.8732 (mp0) REVERT: I 3955 MET cc_start: 0.9186 (mmm) cc_final: 0.8888 (mmm) REVERT: I 4021 LYS cc_start: 0.9295 (ttpt) cc_final: 0.8909 (tmtt) REVERT: I 4030 LEU cc_start: 0.9596 (tp) cc_final: 0.9350 (tt) REVERT: I 4034 ASN cc_start: 0.8829 (t0) cc_final: 0.8447 (t0) REVERT: I 4044 MET cc_start: 0.9237 (mmm) cc_final: 0.8696 (mmm) REVERT: I 4046 ASP cc_start: 0.9283 (m-30) cc_final: 0.9036 (m-30) REVERT: I 4050 GLU cc_start: 0.9479 (tt0) cc_final: 0.8948 (mm-30) REVERT: I 4107 GLU cc_start: 0.9246 (mp0) cc_final: 0.8896 (mp0) REVERT: I 4163 PHE cc_start: 0.9352 (m-80) cc_final: 0.8862 (m-80) REVERT: I 4184 MET cc_start: 0.8553 (tmm) cc_final: 0.8162 (tmm) REVERT: I 4207 MET cc_start: 0.8918 (mmp) cc_final: 0.8499 (mmm) REVERT: I 4227 GLU cc_start: 0.8285 (tp30) cc_final: 0.7733 (mm-30) REVERT: I 4686 LEU cc_start: 0.8786 (tt) cc_final: 0.8546 (tt) REVERT: I 4727 LYS cc_start: 0.9715 (tttt) cc_final: 0.9463 (tttm) REVERT: I 4730 ASP cc_start: 0.9160 (m-30) cc_final: 0.8942 (m-30) REVERT: I 4796 MET cc_start: 0.9383 (tpt) cc_final: 0.9058 (tpt) REVERT: I 4818 MET cc_start: 0.7436 (tpt) cc_final: 0.6845 (tpt) REVERT: I 4874 MET cc_start: 0.8322 (mpp) cc_final: 0.8036 (mpp) REVERT: E 81 MET cc_start: 0.8854 (ttt) cc_final: 0.8622 (tpt) REVERT: E 116 MET cc_start: 0.8765 (mtm) cc_final: 0.8499 (mtt) REVERT: E 202 MET cc_start: 0.9106 (mmp) cc_final: 0.8512 (tmm) REVERT: E 562 GLU cc_start: 0.9253 (tt0) cc_final: 0.8998 (tm-30) REVERT: E 568 LEU cc_start: 0.9662 (mp) cc_final: 0.9112 (tt) REVERT: E 737 LEU cc_start: 0.8904 (mt) cc_final: 0.8657 (mt) REVERT: E 941 MET cc_start: 0.7179 (mpp) cc_final: 0.6540 (mmm) REVERT: E 1100 MET cc_start: 0.7760 (mpp) cc_final: 0.7527 (mpp) REVERT: E 1157 GLU cc_start: 0.9542 (tp30) cc_final: 0.9168 (tp30) REVERT: E 1579 MET cc_start: 0.8790 (mtm) cc_final: 0.8417 (mtm) REVERT: E 1657 LEU cc_start: 0.9393 (mm) cc_final: 0.9027 (tp) REVERT: E 1713 ASP cc_start: 0.8931 (t0) cc_final: 0.8676 (t0) REVERT: E 2101 MET cc_start: 0.9353 (ttp) cc_final: 0.8861 (tmm) REVERT: E 2153 MET cc_start: 0.9356 (mmp) cc_final: 0.9105 (mmp) REVERT: E 2198 MET cc_start: 0.9382 (mpp) cc_final: 0.8935 (mpp) REVERT: E 2203 MET cc_start: 0.8988 (ppp) cc_final: 0.8684 (ppp) REVERT: E 2251 PHE cc_start: 0.9264 (t80) cc_final: 0.9042 (t80) REVERT: E 2342 ASN cc_start: 0.7948 (p0) cc_final: 0.7742 (p0) REVERT: E 2790 MET cc_start: 0.2998 (mtp) cc_final: 0.2750 (mtm) REVERT: E 3719 ASP cc_start: 0.9263 (t0) cc_final: 0.8716 (t0) REVERT: E 3793 MET cc_start: 0.9128 (pmm) cc_final: 0.8874 (pmm) REVERT: E 3836 MET cc_start: 0.9390 (ttm) cc_final: 0.9018 (ttm) REVERT: E 3928 GLU cc_start: 0.8998 (mp0) cc_final: 0.8712 (mp0) REVERT: E 3955 MET cc_start: 0.8928 (mmm) cc_final: 0.8700 (mmm) REVERT: E 4034 ASN cc_start: 0.8823 (t0) cc_final: 0.8396 (t0) REVERT: E 4044 MET cc_start: 0.9334 (mmm) cc_final: 0.8695 (mmm) REVERT: E 4046 ASP cc_start: 0.9225 (m-30) cc_final: 0.8990 (m-30) REVERT: E 4065 PHE cc_start: 0.8256 (m-80) cc_final: 0.7746 (m-80) REVERT: E 4107 GLU cc_start: 0.9288 (mp0) cc_final: 0.8925 (mp0) REVERT: E 4184 MET cc_start: 0.9059 (ppp) cc_final: 0.8339 (ppp) REVERT: E 4191 GLU cc_start: 0.7709 (mp0) cc_final: 0.7438 (mp0) REVERT: E 4207 MET cc_start: 0.8957 (mmp) cc_final: 0.8531 (mmm) REVERT: E 4227 GLU cc_start: 0.8324 (tp30) cc_final: 0.7548 (mt-10) REVERT: E 4727 LYS cc_start: 0.9736 (tttt) cc_final: 0.9483 (tttm) REVERT: E 4730 ASP cc_start: 0.8919 (m-30) cc_final: 0.8702 (m-30) REVERT: E 4796 MET cc_start: 0.9055 (tpp) cc_final: 0.8830 (tpt) REVERT: E 4818 MET cc_start: 0.7274 (tpt) cc_final: 0.6888 (tpt) REVERT: E 4869 GLU cc_start: 0.9202 (mm-30) cc_final: 0.8581 (tm-30) REVERT: E 5013 MET cc_start: 0.8762 (mtp) cc_final: 0.8429 (ttm) REVERT: E 5016 GLU cc_start: 0.8500 (mt-10) cc_final: 0.8186 (mt-10) outliers start: 0 outliers final: 0 residues processed: 946 average time/residue: 0.9673 time to fit residues: 1638.8306 Evaluate side-chains 765 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 765 time to evaluate : 9.062 ------------------------------------------------------------------------------- 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: 8.9990 chunk 30 optimal weight: 9.9990 chunk 35 optimal weight: 8.9990 chunk 36 optimal weight: 0.9990 chunk 33 optimal weight: 6.9990 chunk 21 optimal weight: 10.0000 chunk 15 optimal weight: 4.9990 chunk 28 optimal weight: 0.0370 chunk 11 optimal weight: 20.0000 chunk 32 optimal weight: 4.9990 chunk 23 optimal weight: 5.9990 overall best weight: 3.4066 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1665 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1688 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1972 ASN B2005 GLN B2881 ASN B3704 HIS ** B3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4034 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4130 ASN ** B4153 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 54 ASN G 57 ASN ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 151 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 489 ASN G1972 ASN ** G1973 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G3700 GLN ** G3813 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G3946 GLN G3950 ASN G4020 GLN ** G4034 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4130 ASN ** G4156 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 54 ASN I 57 ASN ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I1663 HIS I1972 ASN ** I1973 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4034 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I4130 ASN ** E 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 54 ASN E 57 ASN ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 489 ASN ** E1938 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1972 ASN ** E1973 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E4020 GLN ** E4034 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4054 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E4130 ASN ** E4805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8107 moved from start: 0.5471 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.059 123720 Z= 0.214 Angle : 0.674 10.504 168736 Z= 0.342 Chirality : 0.040 0.228 19720 Planarity : 0.005 0.080 22200 Dihedral : 6.205 75.700 18292 Min Nonbonded Distance : 2.065 Molprobity Statistics. All-atom Clashscore : 17.65 Ramachandran Plot: Outliers : 0.13 % Allowed : 11.65 % Favored : 88.22 % Rotamer: Outliers : 0.00 % Allowed : 1.19 % Favored : 98.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 1.83 % Twisted General : 0.16 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.82 (0.07), residues: 13356 helix: 0.32 (0.07), residues: 5936 sheet: -2.19 (0.15), residues: 1100 loop : -2.61 (0.08), residues: 6320 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.044 0.002 TRP G3661 HIS 0.022 0.001 HIS I 597 PHE 0.025 0.002 PHE E1238 TYR 0.038 0.002 TYR B1711 ARG 0.007 0.000 ARG I1661 *********************** 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 1020 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1020 time to evaluate : 9.066 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: A 73 LYS cc_start: 0.9605 (tttm) cc_final: 0.9365 (mmtm) REVERT: J 106 LEU cc_start: 0.9143 (mt) cc_final: 0.8879 (pt) REVERT: B 568 LEU cc_start: 0.9622 (mp) cc_final: 0.9166 (tt) REVERT: B 961 MET cc_start: 0.3480 (tpp) cc_final: 0.3263 (tpp) REVERT: B 1108 GLU cc_start: 0.9037 (mm-30) cc_final: 0.8300 (tm-30) REVERT: B 1157 GLU cc_start: 0.9442 (tp30) cc_final: 0.9111 (tp30) REVERT: B 1579 MET cc_start: 0.8587 (mtm) cc_final: 0.8375 (mtm) REVERT: B 1713 ASP cc_start: 0.8888 (t0) cc_final: 0.8621 (t0) REVERT: B 1851 MET cc_start: 0.8993 (mmt) cc_final: 0.8550 (mmt) REVERT: B 1865 MET cc_start: 0.8912 (mpp) cc_final: 0.8646 (mpp) REVERT: B 1939 MET cc_start: 0.8785 (mtm) cc_final: 0.8261 (mtp) REVERT: B 2101 MET cc_start: 0.9191 (ttp) cc_final: 0.8815 (tmm) REVERT: B 2198 MET cc_start: 0.9330 (mpp) cc_final: 0.8886 (mpp) REVERT: B 2211 MET cc_start: 0.9336 (ttm) cc_final: 0.8989 (tmm) REVERT: B 2251 PHE cc_start: 0.9042 (t80) cc_final: 0.8840 (t80) REVERT: B 2254 LEU cc_start: 0.9769 (tt) cc_final: 0.9499 (tt) REVERT: B 2874 MET cc_start: 0.4562 (mtt) cc_final: 0.4114 (mtt) REVERT: B 2888 ARG cc_start: 0.6353 (tpp-160) cc_final: 0.5526 (ptt90) REVERT: B 3719 ASP cc_start: 0.9121 (t0) cc_final: 0.8400 (t0) REVERT: B 3723 MET cc_start: 0.9169 (mpp) cc_final: 0.8903 (mpp) REVERT: B 3729 MET cc_start: 0.9228 (mtm) cc_final: 0.9004 (mtm) REVERT: B 3780 LEU cc_start: 0.9594 (mt) cc_final: 0.8752 (mp) REVERT: B 3816 MET cc_start: 0.9598 (mmp) cc_final: 0.8924 (mmp) REVERT: B 3836 MET cc_start: 0.9130 (ttm) cc_final: 0.8798 (ttm) REVERT: B 3928 GLU cc_start: 0.9103 (mm-30) cc_final: 0.8806 (mm-30) REVERT: B 3982 HIS cc_start: 0.9218 (m-70) cc_final: 0.8682 (m90) REVERT: B 4023 MET cc_start: 0.9209 (tmm) cc_final: 0.8481 (tmm) REVERT: B 4026 MET cc_start: 0.9207 (tmm) cc_final: 0.8922 (tmm) REVERT: B 4034 ASN cc_start: 0.8784 (t0) cc_final: 0.8546 (t0) REVERT: B 4044 MET cc_start: 0.9277 (mmm) cc_final: 0.8707 (mmm) REVERT: B 4046 ASP cc_start: 0.9255 (m-30) cc_final: 0.9029 (m-30) REVERT: B 4060 LYS cc_start: 0.9729 (tptt) cc_final: 0.9296 (tptp) REVERT: B 4068 LEU cc_start: 0.9373 (tp) cc_final: 0.8931 (pp) REVERT: B 4107 GLU cc_start: 0.9144 (mp0) cc_final: 0.8765 (mp0) REVERT: B 4184 MET cc_start: 0.8849 (ppp) cc_final: 0.8261 (ppp) REVERT: B 4207 MET cc_start: 0.8837 (mmp) cc_final: 0.8534 (mmm) REVERT: B 4231 MET cc_start: 0.9043 (mmt) cc_final: 0.8469 (mmt) REVERT: B 4245 MET cc_start: 0.9051 (mmm) cc_final: 0.8816 (mmm) REVERT: B 4730 ASP cc_start: 0.9122 (m-30) cc_final: 0.8846 (m-30) REVERT: B 4796 MET cc_start: 0.9298 (tpt) cc_final: 0.8962 (tpt) REVERT: B 4798 MET cc_start: 0.9471 (mmm) cc_final: 0.9160 (mmm) REVERT: B 4818 MET cc_start: 0.7383 (tpt) cc_final: 0.7099 (tpt) REVERT: B 4879 MET cc_start: 0.9197 (mmm) cc_final: 0.8979 (mmm) REVERT: B 5016 GLU cc_start: 0.8592 (mt-10) cc_final: 0.8258 (mt-10) REVERT: G 62 LEU cc_start: 0.8972 (mt) cc_final: 0.8577 (pt) REVERT: G 81 MET cc_start: 0.8893 (ttt) cc_final: 0.8523 (tpt) REVERT: G 195 PHE cc_start: 0.7682 (m-80) cc_final: 0.7131 (m-80) REVERT: G 196 MET cc_start: 0.8887 (mmp) cc_final: 0.8684 (mmt) REVERT: G 202 MET cc_start: 0.9192 (mmp) cc_final: 0.8914 (mmm) REVERT: G 263 GLU cc_start: 0.8916 (mt-10) cc_final: 0.8706 (pm20) REVERT: G 357 LEU cc_start: 0.9511 (tp) cc_final: 0.9268 (tp) REVERT: G 562 GLU cc_start: 0.9216 (tt0) cc_final: 0.8919 (tm-30) REVERT: G 568 LEU cc_start: 0.9678 (mp) cc_final: 0.9238 (tt) REVERT: G 941 MET cc_start: 0.6736 (mpp) cc_final: 0.6371 (mpp) REVERT: G 960 MET cc_start: 0.7373 (tpp) cc_final: 0.7138 (tpp) REVERT: G 1157 GLU cc_start: 0.9464 (tp30) cc_final: 0.9088 (tp30) REVERT: G 1579 MET cc_start: 0.8656 (mtm) cc_final: 0.8337 (mtm) REVERT: G 1657 LEU cc_start: 0.9339 (mm) cc_final: 0.9061 (tp) REVERT: G 1713 ASP cc_start: 0.8892 (t0) cc_final: 0.8579 (t0) REVERT: G 1939 MET cc_start: 0.8930 (mtm) cc_final: 0.8339 (mtp) REVERT: G 2101 MET cc_start: 0.9362 (ttp) cc_final: 0.8875 (tmm) REVERT: G 2116 LEU cc_start: 0.9641 (tp) cc_final: 0.9388 (mt) REVERT: G 2178 MET cc_start: 0.9104 (tpp) cc_final: 0.8780 (tpp) REVERT: G 2198 MET cc_start: 0.9245 (mpp) cc_final: 0.8849 (mpp) REVERT: G 2208 MET cc_start: 0.9642 (ttt) cc_final: 0.9318 (ttp) REVERT: G 2251 PHE cc_start: 0.9120 (t80) cc_final: 0.8886 (t80) REVERT: G 2258 LEU cc_start: 0.9624 (mt) cc_final: 0.9404 (mt) REVERT: G 2816 MET cc_start: -0.3826 (mtm) cc_final: -0.4407 (tpp) REVERT: G 2888 ARG cc_start: 0.7177 (tpp-160) cc_final: 0.6167 (ptt90) REVERT: G 3723 MET cc_start: 0.9067 (mmp) cc_final: 0.8862 (mmp) REVERT: G 3778 MET cc_start: 0.9465 (ppp) cc_final: 0.9121 (ppp) REVERT: G 3793 MET cc_start: 0.8856 (mmp) cc_final: 0.8544 (mmp) REVERT: G 3836 MET cc_start: 0.9402 (ttm) cc_final: 0.8971 (ttt) REVERT: G 3928 GLU cc_start: 0.8974 (mp0) cc_final: 0.8663 (mp0) REVERT: G 4023 MET cc_start: 0.9362 (tmm) cc_final: 0.9118 (ppp) REVERT: G 4034 ASN cc_start: 0.8724 (t0) cc_final: 0.8339 (t0) REVERT: G 4044 MET cc_start: 0.9338 (mmm) cc_final: 0.8880 (mmm) REVERT: G 4046 ASP cc_start: 0.9154 (m-30) cc_final: 0.8949 (m-30) REVERT: G 4107 GLU cc_start: 0.9284 (mp0) cc_final: 0.8923 (mp0) REVERT: G 4163 PHE cc_start: 0.9263 (m-80) cc_final: 0.8827 (m-80) REVERT: G 4168 GLU cc_start: 0.9057 (tp30) cc_final: 0.8773 (mm-30) REVERT: G 4184 MET cc_start: 0.8946 (ppp) cc_final: 0.8288 (ppp) REVERT: G 4191 GLU cc_start: 0.7572 (mp0) cc_final: 0.7279 (mp0) REVERT: G 4207 MET cc_start: 0.8819 (mmp) cc_final: 0.8466 (mmm) REVERT: G 4227 GLU cc_start: 0.8461 (mm-30) cc_final: 0.7922 (mm-30) REVERT: G 4730 ASP cc_start: 0.9113 (m-30) cc_final: 0.8838 (m-30) REVERT: G 4796 MET cc_start: 0.9382 (tpt) cc_final: 0.9083 (tpt) REVERT: G 4798 MET cc_start: 0.9478 (mmm) cc_final: 0.9071 (mmm) REVERT: G 4879 MET cc_start: 0.8960 (tpp) cc_final: 0.8671 (mmm) REVERT: G 5013 MET cc_start: 0.8854 (mtp) cc_final: 0.8248 (ttm) REVERT: I 81 MET cc_start: 0.8891 (ttt) cc_final: 0.8519 (tpt) REVERT: I 195 PHE cc_start: 0.7844 (m-80) cc_final: 0.7566 (m-80) REVERT: I 196 MET cc_start: 0.9041 (mmt) cc_final: 0.8835 (mmp) REVERT: I 575 LEU cc_start: 0.9164 (mp) cc_final: 0.8875 (tt) REVERT: I 960 MET cc_start: 0.7148 (tpp) cc_final: 0.6889 (tpp) REVERT: I 1100 MET cc_start: 0.7799 (mpp) cc_final: 0.7584 (mpp) REVERT: I 1157 GLU cc_start: 0.9502 (tp30) cc_final: 0.9112 (tp30) REVERT: I 1579 MET cc_start: 0.8735 (mtm) cc_final: 0.8298 (mtp) REVERT: I 1939 MET cc_start: 0.8922 (mtm) cc_final: 0.8359 (mtp) REVERT: I 2101 MET cc_start: 0.9352 (ttp) cc_final: 0.8815 (tmm) REVERT: I 2116 LEU cc_start: 0.9611 (tp) cc_final: 0.9383 (mt) REVERT: I 2198 MET cc_start: 0.9300 (mpp) cc_final: 0.9054 (mpp) REVERT: I 2211 MET cc_start: 0.9213 (ttt) cc_final: 0.8636 (tpp) REVERT: I 2250 MET cc_start: 0.9603 (mmm) cc_final: 0.9373 (mmm) REVERT: I 2334 PHE cc_start: 0.8892 (t80) cc_final: 0.8632 (t80) REVERT: I 2349 ASN cc_start: 0.9153 (m110) cc_final: 0.8870 (m-40) REVERT: I 3778 MET cc_start: 0.9019 (ppp) cc_final: 0.8650 (ppp) REVERT: I 3780 LEU cc_start: 0.9631 (mp) cc_final: 0.9213 (mp) REVERT: I 3793 MET cc_start: 0.8864 (mmm) cc_final: 0.8649 (mmm) REVERT: I 3836 MET cc_start: 0.9353 (ttm) cc_final: 0.8953 (ttt) REVERT: I 3955 MET cc_start: 0.9176 (mmm) cc_final: 0.8826 (mmm) REVERT: I 4023 MET cc_start: 0.8794 (ppp) cc_final: 0.8527 (ppp) REVERT: I 4030 LEU cc_start: 0.9590 (tp) cc_final: 0.9351 (tt) REVERT: I 4034 ASN cc_start: 0.8717 (t0) cc_final: 0.8302 (t0) REVERT: I 4044 MET cc_start: 0.9276 (mmm) cc_final: 0.8663 (mmm) REVERT: I 4046 ASP cc_start: 0.9239 (m-30) cc_final: 0.8994 (m-30) REVERT: I 4050 GLU cc_start: 0.9315 (tt0) cc_final: 0.8833 (mm-30) REVERT: I 4107 GLU cc_start: 0.9294 (mp0) cc_final: 0.8951 (mp0) REVERT: I 4163 PHE cc_start: 0.9268 (m-80) cc_final: 0.8878 (m-80) REVERT: I 4184 MET cc_start: 0.8538 (tmm) cc_final: 0.7978 (tmm) REVERT: I 4207 MET cc_start: 0.8923 (mmp) cc_final: 0.8500 (mmm) REVERT: I 4227 GLU cc_start: 0.8133 (tp30) cc_final: 0.7714 (mt-10) REVERT: I 4245 MET cc_start: 0.9146 (mmm) cc_final: 0.8910 (mmt) REVERT: I 4702 ASP cc_start: 0.9062 (m-30) cc_final: 0.8848 (m-30) REVERT: I 4730 ASP cc_start: 0.9137 (m-30) cc_final: 0.8905 (m-30) REVERT: I 4796 MET cc_start: 0.9387 (tpt) cc_final: 0.9094 (tpt) REVERT: I 4798 MET cc_start: 0.9451 (mmm) cc_final: 0.9036 (mmm) REVERT: I 4818 MET cc_start: 0.7348 (tpt) cc_final: 0.6813 (tpt) REVERT: I 4985 LEU cc_start: 0.9366 (tp) cc_final: 0.9033 (tp) REVERT: I 5033 GLU cc_start: 0.9216 (tp30) cc_final: 0.9012 (pm20) REVERT: E 81 MET cc_start: 0.8834 (ttt) cc_final: 0.8554 (tpt) REVERT: E 116 MET cc_start: 0.8748 (mtm) cc_final: 0.8546 (mtt) REVERT: E 562 GLU cc_start: 0.9184 (tt0) cc_final: 0.8880 (tm-30) REVERT: E 568 LEU cc_start: 0.9684 (mp) cc_final: 0.9209 (tt) REVERT: E 1100 MET cc_start: 0.7787 (mpp) cc_final: 0.7577 (mpp) REVERT: E 1108 GLU cc_start: 0.9137 (mm-30) cc_final: 0.8281 (tm-30) REVERT: E 1157 GLU cc_start: 0.9491 (tp30) cc_final: 0.9146 (tp30) REVERT: E 1579 MET cc_start: 0.8788 (mtm) cc_final: 0.8435 (mtm) REVERT: E 1657 LEU cc_start: 0.9291 (mm) cc_final: 0.9019 (tp) REVERT: E 1713 ASP cc_start: 0.8984 (t0) cc_final: 0.8742 (t0) REVERT: E 1730 MET cc_start: 0.8867 (mtt) cc_final: 0.8625 (ttp) REVERT: E 2101 MET cc_start: 0.9352 (ttp) cc_final: 0.8878 (tmm) REVERT: E 2153 MET cc_start: 0.9339 (mmp) cc_final: 0.9034 (mmp) REVERT: E 2198 MET cc_start: 0.9344 (mpp) cc_final: 0.8980 (mpp) REVERT: E 2251 PHE cc_start: 0.9209 (t80) cc_final: 0.8979 (t80) REVERT: E 2790 MET cc_start: 0.3002 (mtp) cc_final: 0.2757 (mtm) REVERT: E 3716 LEU cc_start: 0.9087 (tp) cc_final: 0.8846 (mt) REVERT: E 3717 ASP cc_start: 0.8664 (p0) cc_final: 0.8244 (p0) REVERT: E 3719 ASP cc_start: 0.9190 (t0) cc_final: 0.8711 (t0) REVERT: E 3793 MET cc_start: 0.9102 (pmm) cc_final: 0.8831 (pmm) REVERT: E 3836 MET cc_start: 0.9388 (ttm) cc_final: 0.8991 (ttt) REVERT: E 4034 ASN cc_start: 0.8716 (t0) cc_final: 0.8281 (t0) REVERT: E 4044 MET cc_start: 0.9321 (mmm) cc_final: 0.8622 (mmm) REVERT: E 4046 ASP cc_start: 0.9197 (m-30) cc_final: 0.8967 (m-30) REVERT: E 4065 PHE cc_start: 0.7815 (m-80) cc_final: 0.7605 (m-80) REVERT: E 4107 GLU cc_start: 0.9329 (mp0) cc_final: 0.8981 (mp0) REVERT: E 4184 MET cc_start: 0.9002 (ppp) cc_final: 0.8298 (ppp) REVERT: E 4191 GLU cc_start: 0.7535 (mp0) cc_final: 0.7295 (mp0) REVERT: E 4207 MET cc_start: 0.8844 (mmp) cc_final: 0.8448 (mmm) REVERT: E 4227 GLU cc_start: 0.8254 (tp30) cc_final: 0.7447 (mt-10) REVERT: E 4818 MET cc_start: 0.7225 (tpt) cc_final: 0.6871 (tpt) REVERT: E 4985 LEU cc_start: 0.9389 (tp) cc_final: 0.9098 (tp) REVERT: E 5013 MET cc_start: 0.8775 (mtp) cc_final: 0.8397 (ttm) outliers start: 0 outliers final: 0 residues processed: 1020 average time/residue: 0.9455 time to fit residues: 1727.6419 Evaluate side-chains 817 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 817 time to evaluate : 8.985 ------------------------------------------------------------------------------- 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: 4.9990 chunk 23 optimal weight: 7.9990 chunk 18 optimal weight: 0.0970 chunk 26 optimal weight: 10.0000 chunk 39 optimal weight: 3.9990 chunk 36 optimal weight: 10.0000 chunk 31 optimal weight: 20.0000 chunk 3 optimal weight: 9.9990 chunk 24 optimal weight: 2.9990 chunk 19 optimal weight: 8.9990 chunk 25 optimal weight: 7.9990 overall best weight: 4.0186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 395 GLN ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1665 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1688 HIS B1972 ASN B2881 ASN B2931 GLN B3704 HIS ** B3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4020 GLN ** B4034 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4130 ASN B4153 HIS ** B4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 57 ASN ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 151 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 597 HIS G1972 ASN ** G1973 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3813 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G4020 GLN ** G4034 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4130 ASN ** G4156 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 57 ASN ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I1663 HIS I1972 ASN ** I1973 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4034 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I4130 ASN ** E 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 57 ASN ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 597 HIS ** E1938 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1972 ASN ** E2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E4020 GLN ** E4034 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4054 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8115 moved from start: 0.5618 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.065 123720 Z= 0.237 Angle : 0.684 10.853 168736 Z= 0.349 Chirality : 0.040 0.239 19720 Planarity : 0.005 0.080 22200 Dihedral : 6.108 73.198 18292 Min Nonbonded Distance : 2.076 Molprobity Statistics. All-atom Clashscore : 18.35 Ramachandran Plot: Outliers : 0.14 % Allowed : 12.20 % Favored : 87.65 % Rotamer: Outliers : 0.00 % Allowed : 0.73 % Favored : 99.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 1.83 % Twisted General : 0.15 % 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: -1.73 (0.07), residues: 13356 helix: 0.38 (0.07), residues: 5956 sheet: -2.06 (0.15), residues: 1072 loop : -2.56 (0.08), residues: 6328 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.002 TRP G3661 HIS 0.019 0.001 HIS G 597 PHE 0.032 0.002 PHE B4807 TYR 0.037 0.002 TYR E1711 ARG 0.010 0.000 ARG E1661 *********************** 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 976 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 976 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: A 73 LYS cc_start: 0.9607 (tttm) cc_final: 0.9367 (mmtm) REVERT: H 49 ARG cc_start: 0.9096 (mtm110) cc_final: 0.8896 (mtm110) REVERT: J 106 LEU cc_start: 0.9140 (mt) cc_final: 0.8881 (pt) REVERT: B 1108 GLU cc_start: 0.9034 (mm-30) cc_final: 0.8269 (tm-30) REVERT: B 1157 GLU cc_start: 0.9440 (tp30) cc_final: 0.9109 (tp30) REVERT: B 1579 MET cc_start: 0.8681 (mtm) cc_final: 0.8457 (mtm) REVERT: B 1713 ASP cc_start: 0.8913 (t0) cc_final: 0.8600 (t0) REVERT: B 1851 MET cc_start: 0.9063 (mmt) cc_final: 0.8616 (mmt) REVERT: B 1939 MET cc_start: 0.8821 (mtm) cc_final: 0.8322 (mtp) REVERT: B 2101 MET cc_start: 0.9236 (ttp) cc_final: 0.8697 (tmm) REVERT: B 2198 MET cc_start: 0.9352 (mpp) cc_final: 0.8919 (mpp) REVERT: B 2211 MET cc_start: 0.9346 (ttm) cc_final: 0.9002 (tmm) REVERT: B 2228 MET cc_start: 0.8926 (tmm) cc_final: 0.8659 (tmm) REVERT: B 2251 PHE cc_start: 0.9078 (t80) cc_final: 0.8874 (t80) REVERT: B 2292 GLU cc_start: 0.8880 (tm-30) cc_final: 0.8357 (tp30) REVERT: B 2874 MET cc_start: 0.4512 (mtt) cc_final: 0.4194 (mtp) REVERT: B 2888 ARG cc_start: 0.6390 (tpp-160) cc_final: 0.5567 (ptt90) REVERT: B 3719 ASP cc_start: 0.9138 (t0) cc_final: 0.8432 (t0) REVERT: B 3723 MET cc_start: 0.9183 (mpp) cc_final: 0.8944 (mpp) REVERT: B 3729 MET cc_start: 0.9221 (mtm) cc_final: 0.8989 (mtm) REVERT: B 3757 GLU cc_start: 0.9174 (tp30) cc_final: 0.8800 (tp30) REVERT: B 3780 LEU cc_start: 0.9602 (mt) cc_final: 0.9391 (mp) REVERT: B 3782 MET cc_start: 0.9557 (tpp) cc_final: 0.9341 (tpt) REVERT: B 3928 GLU cc_start: 0.9109 (mm-30) cc_final: 0.8824 (mm-30) REVERT: B 4023 MET cc_start: 0.9294 (tmm) cc_final: 0.8701 (tmm) REVERT: B 4026 MET cc_start: 0.9259 (tmm) cc_final: 0.8766 (tmm) REVERT: B 4030 LEU cc_start: 0.9372 (mt) cc_final: 0.9040 (mt) REVERT: B 4044 MET cc_start: 0.9277 (mmm) cc_final: 0.8699 (mmm) REVERT: B 4046 ASP cc_start: 0.9259 (m-30) cc_final: 0.9031 (m-30) REVERT: B 4060 LYS cc_start: 0.9719 (tptt) cc_final: 0.9257 (tptp) REVERT: B 4068 LEU cc_start: 0.9350 (tp) cc_final: 0.9139 (tt) REVERT: B 4107 GLU cc_start: 0.9112 (mp0) cc_final: 0.8758 (mp0) REVERT: B 4109 GLN cc_start: 0.9257 (mm-40) cc_final: 0.9039 (mm-40) REVERT: B 4184 MET cc_start: 0.8874 (ppp) cc_final: 0.8315 (ppp) REVERT: B 4207 MET cc_start: 0.8863 (mmp) cc_final: 0.8443 (mmm) REVERT: B 4227 GLU cc_start: 0.8249 (mm-30) cc_final: 0.7760 (mm-30) REVERT: B 4231 MET cc_start: 0.9047 (mmt) cc_final: 0.8487 (mmt) REVERT: B 4245 MET cc_start: 0.9051 (mmm) cc_final: 0.8799 (mmt) REVERT: B 4639 MET cc_start: 0.7563 (tmm) cc_final: 0.7187 (ttp) REVERT: B 4730 ASP cc_start: 0.9020 (m-30) cc_final: 0.8811 (m-30) REVERT: B 4796 MET cc_start: 0.9286 (tpt) cc_final: 0.8874 (tpt) REVERT: B 4818 MET cc_start: 0.7477 (tpt) cc_final: 0.7018 (tpt) REVERT: B 4823 LEU cc_start: 0.9531 (mt) cc_final: 0.9024 (mt) REVERT: B 4879 MET cc_start: 0.9260 (mmm) cc_final: 0.9032 (mmm) REVERT: B 5016 GLU cc_start: 0.8575 (mt-10) cc_final: 0.8239 (mt-10) REVERT: G 62 LEU cc_start: 0.8996 (mt) cc_final: 0.8548 (pt) REVERT: G 81 MET cc_start: 0.8859 (ttt) cc_final: 0.8540 (tpt) REVERT: G 195 PHE cc_start: 0.7681 (m-80) cc_final: 0.7136 (m-80) REVERT: G 196 MET cc_start: 0.8974 (mmp) cc_final: 0.8764 (mmt) REVERT: G 263 GLU cc_start: 0.8984 (mt-10) cc_final: 0.8748 (mp0) REVERT: G 562 GLU cc_start: 0.9202 (tt0) cc_final: 0.8907 (tm-30) REVERT: G 568 LEU cc_start: 0.9689 (mp) cc_final: 0.9232 (tt) REVERT: G 960 MET cc_start: 0.7201 (tpp) cc_final: 0.6942 (tpp) REVERT: G 1157 GLU cc_start: 0.9493 (tp30) cc_final: 0.9103 (tp30) REVERT: G 1579 MET cc_start: 0.8693 (mtm) cc_final: 0.8364 (mtm) REVERT: G 1657 LEU cc_start: 0.9218 (mm) cc_final: 0.8977 (tp) REVERT: G 1713 ASP cc_start: 0.8960 (t0) cc_final: 0.8665 (t0) REVERT: G 1939 MET cc_start: 0.8941 (mtm) cc_final: 0.8353 (mtp) REVERT: G 2101 MET cc_start: 0.9300 (ttp) cc_final: 0.8786 (tmm) REVERT: G 2116 LEU cc_start: 0.9635 (tp) cc_final: 0.9369 (mt) REVERT: G 2178 MET cc_start: 0.9084 (tpp) cc_final: 0.8730 (tpp) REVERT: G 2208 MET cc_start: 0.9614 (ttt) cc_final: 0.9388 (ttp) REVERT: G 2251 PHE cc_start: 0.9126 (t80) cc_final: 0.8884 (t80) REVERT: G 2254 LEU cc_start: 0.9785 (tt) cc_final: 0.9562 (tt) REVERT: G 2888 ARG cc_start: 0.7175 (tpp-160) cc_final: 0.6161 (ptt90) REVERT: G 3723 MET cc_start: 0.9055 (mmp) cc_final: 0.8814 (mmp) REVERT: G 3778 MET cc_start: 0.9467 (ppp) cc_final: 0.9109 (ppp) REVERT: G 3793 MET cc_start: 0.8859 (mmp) cc_final: 0.8495 (mmp) REVERT: G 3836 MET cc_start: 0.9351 (ttm) cc_final: 0.8939 (ttt) REVERT: G 3928 GLU cc_start: 0.8955 (mp0) cc_final: 0.8628 (mp0) REVERT: G 4023 MET cc_start: 0.9368 (tmm) cc_final: 0.9127 (ppp) REVERT: G 4034 ASN cc_start: 0.8715 (t0) cc_final: 0.8386 (t0) REVERT: G 4044 MET cc_start: 0.9337 (mmm) cc_final: 0.8733 (mmm) REVERT: G 4046 ASP cc_start: 0.9156 (m-30) cc_final: 0.8944 (m-30) REVERT: G 4068 LEU cc_start: 0.8999 (tt) cc_final: 0.8774 (pp) REVERT: G 4107 GLU cc_start: 0.9272 (mp0) cc_final: 0.8917 (mp0) REVERT: G 4163 PHE cc_start: 0.9265 (m-80) cc_final: 0.8852 (m-80) REVERT: G 4184 MET cc_start: 0.8927 (ppp) cc_final: 0.8230 (ppp) REVERT: G 4191 GLU cc_start: 0.7589 (mp0) cc_final: 0.7296 (mp0) REVERT: G 4207 MET cc_start: 0.8844 (mmp) cc_final: 0.8460 (mmm) REVERT: G 4227 GLU cc_start: 0.8456 (mm-30) cc_final: 0.7588 (mt-10) REVERT: G 4231 MET cc_start: 0.9082 (mmt) cc_final: 0.8433 (mmt) REVERT: G 4730 ASP cc_start: 0.9096 (m-30) cc_final: 0.8815 (m-30) REVERT: G 4796 MET cc_start: 0.9378 (tpt) cc_final: 0.9082 (tpt) REVERT: G 4798 MET cc_start: 0.9508 (mmm) cc_final: 0.9131 (mmm) REVERT: G 4823 LEU cc_start: 0.9573 (mt) cc_final: 0.9088 (mt) REVERT: G 4879 MET cc_start: 0.8977 (tpp) cc_final: 0.8689 (mmm) REVERT: G 4985 LEU cc_start: 0.9409 (tp) cc_final: 0.9020 (tp) REVERT: G 5013 MET cc_start: 0.8811 (mtp) cc_final: 0.8324 (ttm) REVERT: I 81 MET cc_start: 0.8845 (ttt) cc_final: 0.8528 (tpt) REVERT: I 195 PHE cc_start: 0.7854 (m-80) cc_final: 0.7553 (m-80) REVERT: I 263 GLU cc_start: 0.8809 (mt-10) cc_final: 0.8482 (pm20) REVERT: I 453 GLU cc_start: 0.8800 (mm-30) cc_final: 0.8474 (mm-30) REVERT: I 568 LEU cc_start: 0.9701 (mp) cc_final: 0.9179 (tt) REVERT: I 575 LEU cc_start: 0.9163 (mp) cc_final: 0.8855 (tt) REVERT: I 941 MET cc_start: 0.6548 (mpp) cc_final: 0.6258 (mpp) REVERT: I 960 MET cc_start: 0.7120 (tpp) cc_final: 0.6857 (tpp) REVERT: I 1579 MET cc_start: 0.8768 (mtm) cc_final: 0.8329 (mtp) REVERT: I 1713 ASP cc_start: 0.8980 (t70) cc_final: 0.8738 (t0) REVERT: I 1939 MET cc_start: 0.8944 (mtm) cc_final: 0.8368 (mtp) REVERT: I 2101 MET cc_start: 0.9318 (ttp) cc_final: 0.8780 (tmm) REVERT: I 2198 MET cc_start: 0.9279 (mpp) cc_final: 0.9072 (mpp) REVERT: I 2211 MET cc_start: 0.9202 (ttt) cc_final: 0.8622 (tpp) REVERT: I 2250 MET cc_start: 0.9598 (mmm) cc_final: 0.9377 (mmm) REVERT: I 2334 PHE cc_start: 0.8845 (t80) cc_final: 0.8591 (t80) REVERT: I 3719 ASP cc_start: 0.9175 (t0) cc_final: 0.8689 (t0) REVERT: I 3757 GLU cc_start: 0.9206 (tp30) cc_final: 0.9005 (tp30) REVERT: I 3780 LEU cc_start: 0.9620 (mp) cc_final: 0.9214 (mp) REVERT: I 3836 MET cc_start: 0.9327 (ttm) cc_final: 0.8917 (ttt) REVERT: I 3955 MET cc_start: 0.9162 (mmm) cc_final: 0.8802 (mmm) REVERT: I 4023 MET cc_start: 0.8841 (ppp) cc_final: 0.8620 (ppp) REVERT: I 4030 LEU cc_start: 0.9591 (tp) cc_final: 0.9337 (tt) REVERT: I 4034 ASN cc_start: 0.8689 (t0) cc_final: 0.8316 (t0) REVERT: I 4044 MET cc_start: 0.9234 (mmm) cc_final: 0.8713 (mmm) REVERT: I 4046 ASP cc_start: 0.9234 (m-30) cc_final: 0.8994 (m-30) REVERT: I 4050 GLU cc_start: 0.9313 (tt0) cc_final: 0.8850 (mm-30) REVERT: I 4107 GLU cc_start: 0.9288 (mp0) cc_final: 0.8948 (mp0) REVERT: I 4163 PHE cc_start: 0.9264 (m-80) cc_final: 0.8865 (m-80) REVERT: I 4184 MET cc_start: 0.8564 (tmm) cc_final: 0.8003 (tmm) REVERT: I 4207 MET cc_start: 0.8916 (mmp) cc_final: 0.8526 (mmm) REVERT: I 4245 MET cc_start: 0.9181 (mmm) cc_final: 0.8909 (mmt) REVERT: I 4730 ASP cc_start: 0.9104 (m-30) cc_final: 0.8875 (m-30) REVERT: I 4796 MET cc_start: 0.9401 (tpt) cc_final: 0.9066 (tpt) REVERT: I 4818 MET cc_start: 0.7230 (tpt) cc_final: 0.6615 (tpt) REVERT: I 4823 LEU cc_start: 0.9563 (mt) cc_final: 0.9098 (mt) REVERT: I 4879 MET cc_start: 0.9309 (tpp) cc_final: 0.8775 (mmm) REVERT: I 4985 LEU cc_start: 0.9416 (tp) cc_final: 0.9078 (tp) REVERT: I 5033 GLU cc_start: 0.9248 (tp30) cc_final: 0.9034 (pm20) REVERT: E 81 MET cc_start: 0.8872 (ttt) cc_final: 0.8540 (tpt) REVERT: E 116 MET cc_start: 0.8812 (mtm) cc_final: 0.8560 (mtt) REVERT: E 453 GLU cc_start: 0.8905 (mm-30) cc_final: 0.8546 (mm-30) REVERT: E 562 GLU cc_start: 0.9188 (tt0) cc_final: 0.8892 (tm-30) REVERT: E 568 LEU cc_start: 0.9703 (mp) cc_final: 0.9241 (tt) REVERT: E 941 MET cc_start: 0.7000 (mpp) cc_final: 0.6749 (mpp) REVERT: E 1108 GLU cc_start: 0.9153 (mm-30) cc_final: 0.8285 (tm-30) REVERT: E 1157 GLU cc_start: 0.9480 (tp30) cc_final: 0.9085 (tp30) REVERT: E 1579 MET cc_start: 0.8682 (mtm) cc_final: 0.8229 (mtm) REVERT: E 1657 LEU cc_start: 0.9210 (mm) cc_final: 0.8992 (tp) REVERT: E 1713 ASP cc_start: 0.8917 (t0) cc_final: 0.8636 (t0) REVERT: E 1730 MET cc_start: 0.8873 (mtt) cc_final: 0.8595 (ttp) REVERT: E 2101 MET cc_start: 0.9347 (ttp) cc_final: 0.8866 (tmm) REVERT: E 2153 MET cc_start: 0.9337 (mmp) cc_final: 0.9027 (mmp) REVERT: E 2198 MET cc_start: 0.9334 (mpp) cc_final: 0.8943 (mpp) REVERT: E 2790 MET cc_start: 0.3009 (mtp) cc_final: 0.2768 (mtm) REVERT: E 2874 MET cc_start: 0.3664 (mtt) cc_final: 0.3400 (mtp) REVERT: E 3716 LEU cc_start: 0.9079 (tp) cc_final: 0.8834 (mt) REVERT: E 3717 ASP cc_start: 0.8663 (p0) cc_final: 0.8260 (p0) REVERT: E 3719 ASP cc_start: 0.9137 (t0) cc_final: 0.8671 (t0) REVERT: E 3836 MET cc_start: 0.9367 (ttm) cc_final: 0.8958 (ttt) REVERT: E 4000 MET cc_start: 0.9173 (ptm) cc_final: 0.8916 (ptt) REVERT: E 4023 MET cc_start: 0.8838 (ppp) cc_final: 0.8521 (ppp) REVERT: E 4034 ASN cc_start: 0.8719 (t0) cc_final: 0.8344 (t0) REVERT: E 4044 MET cc_start: 0.9304 (mmm) cc_final: 0.8575 (mmm) REVERT: E 4068 LEU cc_start: 0.9219 (tp) cc_final: 0.8942 (pp) REVERT: E 4107 GLU cc_start: 0.9309 (mp0) cc_final: 0.8951 (mp0) REVERT: E 4184 MET cc_start: 0.9000 (ppp) cc_final: 0.8471 (ppp) REVERT: E 4207 MET cc_start: 0.8858 (mmp) cc_final: 0.8469 (mmm) REVERT: E 4227 GLU cc_start: 0.8288 (tp30) cc_final: 0.7527 (mt-10) REVERT: E 4704 LEU cc_start: 0.9648 (tp) cc_final: 0.9444 (tp) REVERT: E 4796 MET cc_start: 0.9205 (tpp) cc_final: 0.8830 (tpt) REVERT: E 4818 MET cc_start: 0.7242 (tpt) cc_final: 0.6721 (tpt) REVERT: E 4823 LEU cc_start: 0.9607 (mt) cc_final: 0.9115 (mt) REVERT: E 4869 GLU cc_start: 0.9200 (mm-30) cc_final: 0.8556 (tm-30) REVERT: E 4985 LEU cc_start: 0.9414 (tp) cc_final: 0.9077 (tp) REVERT: E 5013 MET cc_start: 0.8823 (mtp) cc_final: 0.8414 (ttm) outliers start: 0 outliers final: 0 residues processed: 976 average time/residue: 0.9689 time to fit residues: 1698.7881 Evaluate side-chains 805 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 805 time to evaluate : 9.038 ------------------------------------------------------------------------------- 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: 1.9990 chunk 9 optimal weight: 0.2980 chunk 29 optimal weight: 7.9990 chunk 4 optimal weight: 3.9990 chunk 8 optimal weight: 8.9990 chunk 31 optimal weight: 20.0000 chunk 13 optimal weight: 3.9990 chunk 32 optimal weight: 10.0000 chunk 5 optimal weight: 0.0770 chunk 27 optimal weight: 0.9990 chunk 1 optimal weight: 6.9990 overall best weight: 1.4744 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 395 GLN ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1665 HIS ** B1688 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1972 ASN B2881 ASN ** B3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4020 GLN ** B4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4691 GLN ** B4805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4864 ASN ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1665 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1688 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1972 ASN ** G1973 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G4020 GLN ** G4034 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4130 ASN ** G4156 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I1688 HIS I1972 ASN ** I1973 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I3950 ASN ** I4034 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I4130 ASN ** E 23 GLN ** 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 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1665 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1938 GLN E1972 ASN ** E1973 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4034 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4054 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8060 moved from start: 0.5620 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.049 123720 Z= 0.159 Angle : 0.648 11.503 168736 Z= 0.325 Chirality : 0.039 0.229 19720 Planarity : 0.004 0.078 22200 Dihedral : 5.743 68.287 18292 Min Nonbonded Distance : 2.103 Molprobity Statistics. All-atom Clashscore : 15.26 Ramachandran Plot: Outliers : 0.12 % Allowed : 10.53 % Favored : 89.35 % Rotamer: Outliers : 0.00 % Allowed : 0.33 % Favored : 99.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 1.83 % Twisted General : 0.14 % 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: -1.41 (0.07), residues: 13356 helix: 0.65 (0.07), residues: 5912 sheet: -1.68 (0.16), residues: 1052 loop : -2.44 (0.08), residues: 6392 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.052 0.002 TRP E3661 HIS 0.011 0.001 HIS I 597 PHE 0.024 0.002 PHE B2334 TYR 0.034 0.001 TYR E1711 ARG 0.027 0.000 ARG E1661 ********************** 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 1054 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1054 time to evaluate : 9.138 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: A 29 MET cc_start: 0.8257 (tpt) cc_final: 0.8025 (tpt) REVERT: H 29 MET cc_start: 0.8242 (tpt) cc_final: 0.7955 (tpt) REVERT: H 49 ARG cc_start: 0.9017 (mtm110) cc_final: 0.8788 (mtm110) REVERT: J 29 MET cc_start: 0.8232 (tpt) cc_final: 0.7987 (tpt) REVERT: J 106 LEU cc_start: 0.9088 (mt) cc_final: 0.8842 (pt) REVERT: B 149 THR cc_start: 0.8982 (p) cc_final: 0.8691 (p) REVERT: B 151 HIS cc_start: 0.9017 (m-70) cc_final: 0.8749 (m-70) REVERT: B 334 MET cc_start: 0.6702 (mmt) cc_final: 0.6418 (mmt) REVERT: B 357 LEU cc_start: 0.9425 (tp) cc_final: 0.9172 (tp) REVERT: B 971 ASP cc_start: 0.8223 (t0) cc_final: 0.7568 (p0) REVERT: B 1108 GLU cc_start: 0.9013 (mm-30) cc_final: 0.8379 (tm-30) REVERT: B 1157 GLU cc_start: 0.9407 (tp30) cc_final: 0.9068 (tp30) REVERT: B 1579 MET cc_start: 0.8633 (mtm) cc_final: 0.8409 (mtm) REVERT: B 1713 ASP cc_start: 0.8797 (t0) cc_final: 0.8503 (t0) REVERT: B 1939 MET cc_start: 0.8770 (mtm) cc_final: 0.8331 (mtp) REVERT: B 2101 MET cc_start: 0.9214 (ttp) cc_final: 0.8724 (tmm) REVERT: B 2198 MET cc_start: 0.9364 (mpp) cc_final: 0.8947 (mpp) REVERT: B 2211 MET cc_start: 0.9331 (ttm) cc_final: 0.8962 (tmm) REVERT: B 2228 MET cc_start: 0.8985 (tmm) cc_final: 0.8744 (tmm) REVERT: B 2874 MET cc_start: 0.4738 (mtt) cc_final: 0.4448 (mtp) REVERT: B 2888 ARG cc_start: 0.6299 (tpp-160) cc_final: 0.5532 (ptt90) REVERT: B 3719 ASP cc_start: 0.9092 (t0) cc_final: 0.8645 (t0) REVERT: B 3729 MET cc_start: 0.9173 (mtm) cc_final: 0.8739 (ptp) REVERT: B 3780 LEU cc_start: 0.9541 (mt) cc_final: 0.9315 (mp) REVERT: B 3782 MET cc_start: 0.9500 (tpp) cc_final: 0.9290 (tpt) REVERT: B 3816 MET cc_start: 0.9519 (mmt) cc_final: 0.9274 (mmp) REVERT: B 3836 MET cc_start: 0.9209 (ttm) cc_final: 0.8827 (ttt) REVERT: B 3928 GLU cc_start: 0.9078 (mm-30) cc_final: 0.8836 (mm-30) REVERT: B 3982 HIS cc_start: 0.9150 (m-70) cc_final: 0.8615 (m90) REVERT: B 4023 MET cc_start: 0.9196 (tmm) cc_final: 0.8582 (tmm) REVERT: B 4039 MET cc_start: 0.8484 (pmm) cc_final: 0.8149 (pmm) REVERT: B 4044 MET cc_start: 0.9346 (mmm) cc_final: 0.8939 (mmm) REVERT: B 4046 ASP cc_start: 0.9255 (m-30) cc_final: 0.9029 (m-30) REVERT: B 4064 MET cc_start: 0.8774 (ptp) cc_final: 0.8489 (ptp) REVERT: B 4068 LEU cc_start: 0.9296 (tp) cc_final: 0.9085 (tt) REVERT: B 4107 GLU cc_start: 0.9132 (mp0) cc_final: 0.8810 (mp0) REVERT: B 4109 GLN cc_start: 0.9269 (mm-40) cc_final: 0.9065 (mm-40) REVERT: B 4184 MET cc_start: 0.8854 (ppp) cc_final: 0.8316 (ppp) REVERT: B 4207 MET cc_start: 0.8788 (mmp) cc_final: 0.8454 (mmm) REVERT: B 4227 GLU cc_start: 0.8147 (mm-30) cc_final: 0.7165 (mt-10) REVERT: B 4231 MET cc_start: 0.8945 (mmt) cc_final: 0.8377 (mmt) REVERT: B 4245 MET cc_start: 0.8939 (mmm) cc_final: 0.8686 (mmm) REVERT: B 4639 MET cc_start: 0.7509 (tmm) cc_final: 0.7146 (ttp) REVERT: B 4702 ASP cc_start: 0.8903 (m-30) cc_final: 0.8579 (m-30) REVERT: B 4730 ASP cc_start: 0.9116 (m-30) cc_final: 0.8879 (m-30) REVERT: B 4796 MET cc_start: 0.9295 (tpt) cc_final: 0.8989 (tpt) REVERT: B 4798 MET cc_start: 0.9427 (mmm) cc_final: 0.9088 (mmm) REVERT: B 4818 MET cc_start: 0.7459 (tpt) cc_final: 0.7009 (tpt) REVERT: B 4985 LEU cc_start: 0.9344 (tp) cc_final: 0.8959 (tp) REVERT: B 5016 GLU cc_start: 0.8579 (mt-10) cc_final: 0.8207 (mt-10) REVERT: G 62 LEU cc_start: 0.8930 (mt) cc_final: 0.8489 (pt) REVERT: G 81 MET cc_start: 0.8883 (ttt) cc_final: 0.8533 (tpt) REVERT: G 116 MET cc_start: 0.8849 (mtp) cc_final: 0.8363 (ttp) REVERT: G 195 PHE cc_start: 0.7505 (m-80) cc_final: 0.6986 (m-80) REVERT: G 196 MET cc_start: 0.8921 (mmp) cc_final: 0.8698 (mmt) REVERT: G 357 LEU cc_start: 0.9468 (tp) cc_final: 0.9153 (tp) REVERT: G 562 GLU cc_start: 0.9127 (tt0) cc_final: 0.8803 (tm-30) REVERT: G 568 LEU cc_start: 0.9699 (mp) cc_final: 0.9226 (tt) REVERT: G 960 MET cc_start: 0.7333 (tpp) cc_final: 0.7034 (tpp) REVERT: G 961 MET cc_start: 0.5969 (mmp) cc_final: 0.5575 (mmm) REVERT: G 1157 GLU cc_start: 0.9439 (tp30) cc_final: 0.9042 (tp30) REVERT: G 1579 MET cc_start: 0.8641 (mtm) cc_final: 0.8307 (mtm) REVERT: G 1657 LEU cc_start: 0.9305 (mm) cc_final: 0.8993 (tp) REVERT: G 1713 ASP cc_start: 0.8825 (t0) cc_final: 0.8538 (t0) REVERT: G 1939 MET cc_start: 0.8890 (mtm) cc_final: 0.8304 (mtp) REVERT: G 2101 MET cc_start: 0.9309 (ttp) cc_final: 0.8764 (tmm) REVERT: G 2116 LEU cc_start: 0.9646 (tp) cc_final: 0.9394 (mt) REVERT: G 2178 MET cc_start: 0.9024 (tpp) cc_final: 0.8697 (tpp) REVERT: G 2198 MET cc_start: 0.9282 (mpp) cc_final: 0.8990 (mpp) REVERT: G 2251 PHE cc_start: 0.9079 (t80) cc_final: 0.8878 (t80) REVERT: G 2888 ARG cc_start: 0.7169 (tpp-160) cc_final: 0.6174 (ptt90) REVERT: G 3719 ASP cc_start: 0.9064 (t0) cc_final: 0.8750 (t0) REVERT: G 3778 MET cc_start: 0.9421 (ppp) cc_final: 0.8985 (ppp) REVERT: G 3793 MET cc_start: 0.8823 (mmp) cc_final: 0.8447 (mmp) REVERT: G 3836 MET cc_start: 0.9280 (ttm) cc_final: 0.9019 (ttm) REVERT: G 3955 MET cc_start: 0.8859 (mmm) cc_final: 0.8578 (ttt) REVERT: G 4023 MET cc_start: 0.9344 (tmm) cc_final: 0.9051 (ppp) REVERT: G 4030 LEU cc_start: 0.9580 (tp) cc_final: 0.9237 (tt) REVERT: G 4034 ASN cc_start: 0.8592 (t0) cc_final: 0.8291 (t0) REVERT: G 4044 MET cc_start: 0.9355 (mmm) cc_final: 0.8861 (mmm) REVERT: G 4107 GLU cc_start: 0.9241 (mp0) cc_final: 0.8856 (mp0) REVERT: G 4163 PHE cc_start: 0.9281 (m-80) cc_final: 0.8847 (m-80) REVERT: G 4168 GLU cc_start: 0.9011 (tp30) cc_final: 0.8683 (mm-30) REVERT: G 4184 MET cc_start: 0.8950 (ppp) cc_final: 0.8242 (ppp) REVERT: G 4191 GLU cc_start: 0.7558 (mp0) cc_final: 0.7255 (mp0) REVERT: G 4207 MET cc_start: 0.8815 (mmp) cc_final: 0.8491 (mmm) REVERT: G 4227 GLU cc_start: 0.8349 (mm-30) cc_final: 0.7497 (mt-10) REVERT: G 4730 ASP cc_start: 0.9076 (m-30) cc_final: 0.8838 (m-30) REVERT: G 4796 MET cc_start: 0.9375 (tpt) cc_final: 0.9131 (tpt) REVERT: G 4798 MET cc_start: 0.9474 (mmm) cc_final: 0.9073 (mmm) REVERT: G 4818 MET cc_start: 0.7267 (tpt) cc_final: 0.6786 (tpt) REVERT: G 4887 MET cc_start: 0.8949 (mtp) cc_final: 0.8685 (ttm) REVERT: G 4954 MET cc_start: 0.9356 (mmm) cc_final: 0.8894 (mmp) REVERT: G 4985 LEU cc_start: 0.9288 (tp) cc_final: 0.8917 (tp) REVERT: G 5013 MET cc_start: 0.8844 (mtp) cc_final: 0.8276 (ttm) REVERT: I 81 MET cc_start: 0.8903 (ttt) cc_final: 0.8454 (tpt) REVERT: I 263 GLU cc_start: 0.8802 (mt-10) cc_final: 0.8571 (mp0) REVERT: I 568 LEU cc_start: 0.9706 (mp) cc_final: 0.9237 (tt) REVERT: I 575 LEU cc_start: 0.9058 (mp) cc_final: 0.8790 (tt) REVERT: I 941 MET cc_start: 0.6833 (mpp) cc_final: 0.6557 (mpp) REVERT: I 960 MET cc_start: 0.7035 (tpp) cc_final: 0.6728 (tpp) REVERT: I 1157 GLU cc_start: 0.9454 (tp30) cc_final: 0.9041 (tp30) REVERT: I 1575 LEU cc_start: 0.9391 (pt) cc_final: 0.9188 (pp) REVERT: I 1579 MET cc_start: 0.8797 (mtm) cc_final: 0.8299 (mtp) REVERT: I 1713 ASP cc_start: 0.8833 (t70) cc_final: 0.8622 (t0) REVERT: I 1939 MET cc_start: 0.8896 (mtm) cc_final: 0.8317 (mtp) REVERT: I 2101 MET cc_start: 0.9297 (ttp) cc_final: 0.8705 (tmm) REVERT: I 2116 LEU cc_start: 0.9583 (tp) cc_final: 0.9325 (mt) REVERT: I 2211 MET cc_start: 0.9171 (ttt) cc_final: 0.8593 (tpp) REVERT: I 2334 PHE cc_start: 0.8703 (t80) cc_final: 0.8461 (t80) REVERT: I 3719 ASP cc_start: 0.9114 (t0) cc_final: 0.8785 (t0) REVERT: I 3778 MET cc_start: 0.9115 (ppp) cc_final: 0.8853 (ppp) REVERT: I 3780 LEU cc_start: 0.9641 (mp) cc_final: 0.9273 (mp) REVERT: I 3836 MET cc_start: 0.9235 (ttm) cc_final: 0.8961 (ttm) REVERT: I 3955 MET cc_start: 0.9131 (mmm) cc_final: 0.8756 (mmm) REVERT: I 3968 TYR cc_start: 0.8795 (m-10) cc_final: 0.8283 (m-80) REVERT: I 4023 MET cc_start: 0.8810 (ppp) cc_final: 0.8531 (ppp) REVERT: I 4030 LEU cc_start: 0.9540 (tp) cc_final: 0.9264 (tt) REVERT: I 4034 ASN cc_start: 0.8627 (t0) cc_final: 0.8281 (t0) REVERT: I 4044 MET cc_start: 0.9301 (mmm) cc_final: 0.8844 (mmm) REVERT: I 4046 ASP cc_start: 0.9236 (m-30) cc_final: 0.9014 (m-30) REVERT: I 4050 GLU cc_start: 0.9248 (tt0) cc_final: 0.8825 (mm-30) REVERT: I 4060 LYS cc_start: 0.9699 (tptt) cc_final: 0.9253 (tptp) REVERT: I 4107 GLU cc_start: 0.9271 (mp0) cc_final: 0.8909 (mp0) REVERT: I 4184 MET cc_start: 0.8574 (tmm) cc_final: 0.7982 (tmm) REVERT: I 4207 MET cc_start: 0.8870 (mmp) cc_final: 0.8582 (mmm) REVERT: I 4227 GLU cc_start: 0.8336 (mm-30) cc_final: 0.7752 (mt-10) REVERT: I 4231 MET cc_start: 0.9066 (mmt) cc_final: 0.8482 (mmt) REVERT: I 4245 MET cc_start: 0.9074 (mmm) cc_final: 0.8779 (mmt) REVERT: I 4702 ASP cc_start: 0.9028 (m-30) cc_final: 0.8586 (m-30) REVERT: I 4730 ASP cc_start: 0.9200 (m-30) cc_final: 0.8982 (m-30) REVERT: I 4796 MET cc_start: 0.9388 (tpt) cc_final: 0.9088 (tpt) REVERT: I 4798 MET cc_start: 0.9429 (mmm) cc_final: 0.8960 (mmm) REVERT: I 4818 MET cc_start: 0.7177 (tpt) cc_final: 0.6612 (tpt) REVERT: I 4879 MET cc_start: 0.9334 (tpp) cc_final: 0.8877 (mmm) REVERT: I 4985 LEU cc_start: 0.9302 (tp) cc_final: 0.9046 (tp) REVERT: I 5033 GLU cc_start: 0.9238 (tp30) cc_final: 0.9028 (pm20) REVERT: E 81 MET cc_start: 0.8887 (ttt) cc_final: 0.8540 (tpt) REVERT: E 116 MET cc_start: 0.8700 (mtm) cc_final: 0.8456 (mtt) REVERT: E 202 MET cc_start: 0.9109 (mmp) cc_final: 0.8868 (mmm) REVERT: E 357 LEU cc_start: 0.9475 (tp) cc_final: 0.9201 (tp) REVERT: E 562 GLU cc_start: 0.9100 (tt0) cc_final: 0.8769 (tm-30) REVERT: E 568 LEU cc_start: 0.9686 (mp) cc_final: 0.9237 (tt) REVERT: E 737 LEU cc_start: 0.8889 (mt) cc_final: 0.8643 (pt) REVERT: E 941 MET cc_start: 0.7182 (mpp) cc_final: 0.6928 (mpp) REVERT: E 1108 GLU cc_start: 0.9095 (mm-30) cc_final: 0.8300 (tm-30) REVERT: E 1579 MET cc_start: 0.8637 (mtm) cc_final: 0.8284 (mtm) REVERT: E 1657 LEU cc_start: 0.9290 (mm) cc_final: 0.9011 (tp) REVERT: E 1713 ASP cc_start: 0.8813 (t0) cc_final: 0.8575 (t0) REVERT: E 1939 MET cc_start: 0.8916 (mpp) cc_final: 0.8667 (mpp) REVERT: E 2101 MET cc_start: 0.9337 (ttp) cc_final: 0.8849 (tmm) REVERT: E 2153 MET cc_start: 0.9298 (mmp) cc_final: 0.9058 (mmp) REVERT: E 2198 MET cc_start: 0.9233 (mpp) cc_final: 0.8940 (mpp) REVERT: E 2342 ASN cc_start: 0.8128 (p0) cc_final: 0.7775 (p0) REVERT: E 2790 MET cc_start: 0.3032 (mtp) cc_final: 0.2795 (mtm) REVERT: E 2816 MET cc_start: -0.2335 (tpt) cc_final: -0.3287 (tmm) REVERT: E 3719 ASP cc_start: 0.8989 (t0) cc_final: 0.8519 (t0) REVERT: E 3836 MET cc_start: 0.9278 (ttm) cc_final: 0.9005 (ttm) REVERT: E 3968 TYR cc_start: 0.8853 (m-10) cc_final: 0.8280 (m-80) REVERT: E 3996 PHE cc_start: 0.8710 (m-80) cc_final: 0.8487 (m-80) REVERT: E 4023 MET cc_start: 0.8781 (ppp) cc_final: 0.8545 (ppp) REVERT: E 4034 ASN cc_start: 0.8707 (t0) cc_final: 0.8415 (t0) REVERT: E 4044 MET cc_start: 0.9279 (mmm) cc_final: 0.8667 (mmm) REVERT: E 4068 LEU cc_start: 0.9203 (tp) cc_final: 0.8985 (pp) REVERT: E 4101 LYS cc_start: 0.8128 (mmmt) cc_final: 0.7866 (mmtt) REVERT: E 4107 GLU cc_start: 0.9283 (mp0) cc_final: 0.8917 (mp0) REVERT: E 4184 MET cc_start: 0.8900 (ppp) cc_final: 0.8409 (ppp) REVERT: E 4207 MET cc_start: 0.8828 (mmp) cc_final: 0.8439 (mmm) REVERT: E 4227 GLU cc_start: 0.8181 (tp30) cc_final: 0.7384 (mt-10) REVERT: E 4231 MET cc_start: 0.9043 (mmt) cc_final: 0.8480 (mmt) REVERT: E 4704 LEU cc_start: 0.9592 (tp) cc_final: 0.9373 (tp) REVERT: E 4730 ASP cc_start: 0.9066 (m-30) cc_final: 0.8784 (m-30) REVERT: E 4796 MET cc_start: 0.9210 (tpp) cc_final: 0.8768 (tpt) REVERT: E 4798 MET cc_start: 0.9378 (mmm) cc_final: 0.8813 (mmm) REVERT: E 4818 MET cc_start: 0.7287 (tpt) cc_final: 0.6878 (tpt) REVERT: E 4985 LEU cc_start: 0.9288 (tp) cc_final: 0.8986 (tp) REVERT: E 5013 MET cc_start: 0.8806 (mtp) cc_final: 0.8354 (ttm) outliers start: 0 outliers final: 0 residues processed: 1054 average time/residue: 0.9460 time to fit residues: 1792.1211 Evaluate side-chains 863 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 863 time to evaluate : 9.122 ------------------------------------------------------------------------------- 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: 20.0000 chunk 36 optimal weight: 20.0000 chunk 21 optimal weight: 8.9990 chunk 27 optimal weight: 0.0670 chunk 1 optimal weight: 0.0570 chunk 25 optimal weight: 0.9980 chunk 24 optimal weight: 6.9990 chunk 23 optimal weight: 5.9990 chunk 15 optimal weight: 9.9990 chunk 14 optimal weight: 9.9990 chunk 39 optimal weight: 0.8980 overall best weight: 1.6038 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 32 GLN ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 395 GLN ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1158 ASN ** B1688 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1972 ASN B2881 ASN B3781 GLN ** B3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3970 GLN B3982 HIS B4020 GLN B4691 GLN ** B4805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1158 ASN ** G1665 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1688 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1972 ASN ** G1973 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G4020 GLN ** G4034 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4156 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 71 GLN ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I1688 HIS I1972 ASN ** I1973 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I3700 GLN ** I3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 113 HIS ** E 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1665 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1972 ASN ** E1973 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3700 GLN ** E3896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E4054 ASN ** E4805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3627 r_free = 0.3627 target = 0.072407 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3306 r_free = 0.3306 target = 0.060333 restraints weight = 1074709.265| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3308 r_free = 0.3308 target = 0.060347 restraints weight = 642251.637| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.3321 r_free = 0.3321 target = 0.060793 restraints weight = 493779.990| |-----------------------------------------------------------------------------| r_work (final): 0.3187 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8005 moved from start: 0.5698 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.049 123720 Z= 0.159 Angle : 0.632 11.541 168736 Z= 0.317 Chirality : 0.038 0.217 19720 Planarity : 0.004 0.082 22200 Dihedral : 5.502 63.798 18292 Min Nonbonded Distance : 2.109 Molprobity Statistics. All-atom Clashscore : 14.68 Ramachandran Plot: Outliers : 0.08 % Allowed : 10.69 % Favored : 89.23 % Rotamer: Outliers : 0.00 % Allowed : 0.31 % Favored : 99.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 1.83 % Twisted General : 0.10 % 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: -1.24 (0.07), residues: 13356 helix: 0.77 (0.07), residues: 5940 sheet: -1.46 (0.16), residues: 1044 loop : -2.37 (0.08), residues: 6372 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.055 0.002 TRP I3661 HIS 0.009 0.001 HIS I 597 PHE 0.024 0.001 PHE E2334 TYR 0.027 0.001 TYR E1711 ARG 0.005 0.000 ARG E 178 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 28593.82 seconds wall clock time: 498 minutes 6.58 seconds (29886.58 seconds total)