Starting phenix.real_space_refine on Thu Mar 14 11:06:57 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5taz_8390/03_2024/5taz_8390.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5taz_8390/03_2024/5taz_8390.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5taz_8390/03_2024/5taz_8390.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5taz_8390/03_2024/5taz_8390.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5taz_8390/03_2024/5taz_8390.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5taz_8390/03_2024/5taz_8390.pdb" } resolution = 4.3 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.008 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Anisotropic ADP refinement not supported. Converting 76 atoms to isotropic. Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 6 Type Number sf(0) Gaussians Ca 4 9.91 5 Zn 4 6.06 5 S 644 5.16 5 C 76808 2.51 5 N 21488 2.21 5 O 22328 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "F TYR 26": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 26": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 26": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 26": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 76": "NH1" <-> "NH2" Residue "B ARG 178": "NH1" <-> "NH2" Residue "B ARG 266": "NH1" <-> "NH2" Residue "B ARG 426": "NH1" <-> "NH2" Residue "B ARG 553": "NH1" <-> "NH2" Residue "B ARG 1271": "NH1" <-> "NH2" Residue "B ARG 1594": "NH1" <-> "NH2" Residue "B ARG 1607": "NH1" <-> "NH2" Residue "B ARG 1656": "NH1" <-> "NH2" Residue "B ARG 1725": "NH1" <-> "NH2" Residue "B ARG 1743": "NH1" <-> "NH2" Residue "B ARG 1797": "NH1" <-> "NH2" Residue "B ARG 1827": "NH1" <-> "NH2" Residue "B ARG 1996": "NH1" <-> "NH2" Residue "B ARG 2140": "NH1" <-> "NH2" Residue "B ARG 2355": "NH1" <-> "NH2" Residue "B ARG 2452": "NH1" <-> "NH2" Residue "B TYR 3642": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 3648": "NH1" <-> "NH2" Residue "B ARG 3886": "NH1" <-> "NH2" Residue "B ARG 3904": "NH1" <-> "NH2" Residue "B ARG 3949": "NH1" <-> "NH2" Residue "B ARG 3984": "NH1" <-> "NH2" Residue "B ARG 4042": "NH1" <-> "NH2" Residue "B ARG 4137": "NH1" <-> "NH2" Residue "B ARG 4159": "NH1" <-> "NH2" Residue "B ARG 4175": "NH1" <-> "NH2" Residue "B ARG 4192": "NH1" <-> "NH2" Residue "B ARG 4548": "NH1" <-> "NH2" Residue "B ARG 4557": "NH1" <-> "NH2" Residue "B ARG 4563": "NH1" <-> "NH2" Residue "B TYR 4638": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 4673": "NH1" <-> "NH2" Residue "B ARG 4703": "NH1" <-> "NH2" Residue "B ARG 4722": "NH1" <-> "NH2" Residue "B ARG 4734": "NH1" <-> "NH2" Residue "B ARG 4736": "NH1" <-> "NH2" Residue "B ARG 4824": "NH1" <-> "NH2" Residue "B ARG 4860": "NH1" <-> "NH2" Residue "B ARG 4892": "NH1" <-> "NH2" Residue "B ARG 4913": "NH1" <-> "NH2" Residue "B PHE 4959": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 5017": "NH1" <-> "NH2" Residue "B ARG 5029": "NH1" <-> "NH2" Residue "I ARG 76": "NH1" <-> "NH2" Residue "I ARG 178": "NH1" <-> "NH2" Residue "I ARG 266": "NH1" <-> "NH2" Residue "I ARG 426": "NH1" <-> "NH2" Residue "I ARG 553": "NH1" <-> "NH2" Residue "I ARG 1271": "NH1" <-> "NH2" Residue "I ARG 1594": "NH1" <-> "NH2" Residue "I ARG 1607": "NH1" <-> "NH2" Residue "I ARG 1656": "NH1" <-> "NH2" Residue "I ARG 1725": "NH1" <-> "NH2" Residue "I ARG 1743": "NH1" <-> "NH2" Residue "I ARG 1797": "NH1" <-> "NH2" Residue "I ARG 1827": "NH1" <-> "NH2" Residue "I ARG 1996": "NH1" <-> "NH2" Residue "I ARG 2140": "NH1" <-> "NH2" Residue "I ARG 2355": "NH1" <-> "NH2" Residue "I ARG 2452": "NH1" <-> "NH2" Residue "I TYR 3642": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 3648": "NH1" <-> "NH2" Residue "I ARG 3886": "NH1" <-> "NH2" Residue "I ARG 3904": "NH1" <-> "NH2" Residue "I ARG 3949": "NH1" <-> "NH2" Residue "I ARG 3984": "NH1" <-> "NH2" Residue "I ARG 4042": "NH1" <-> "NH2" Residue "I ARG 4137": "NH1" <-> "NH2" Residue "I ARG 4159": "NH1" <-> "NH2" Residue "I ARG 4175": "NH1" <-> "NH2" Residue "I ARG 4192": "NH1" <-> "NH2" Residue "I ARG 4548": "NH1" <-> "NH2" Residue "I ARG 4557": "NH1" <-> "NH2" Residue "I ARG 4563": "NH1" <-> "NH2" Residue "I TYR 4638": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 4673": "NH1" <-> "NH2" Residue "I ARG 4703": "NH1" <-> "NH2" Residue "I ARG 4722": "NH1" <-> "NH2" Residue "I ARG 4734": "NH1" <-> "NH2" Residue "I ARG 4736": "NH1" <-> "NH2" Residue "I ARG 4824": "NH1" <-> "NH2" Residue "I ARG 4860": "NH1" <-> "NH2" Residue "I ARG 4892": "NH1" <-> "NH2" Residue "I ARG 4913": "NH1" <-> "NH2" Residue "I PHE 4959": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 5017": "NH1" <-> "NH2" Residue "I ARG 5029": "NH1" <-> "NH2" Residue "G ARG 76": "NH1" <-> "NH2" Residue "G ARG 178": "NH1" <-> "NH2" Residue "G ARG 266": "NH1" <-> "NH2" Residue "G ARG 426": "NH1" <-> "NH2" Residue "G ARG 553": "NH1" <-> "NH2" Residue "G ARG 1271": "NH1" <-> "NH2" Residue "G ARG 1594": "NH1" <-> "NH2" Residue "G ARG 1607": "NH1" <-> "NH2" Residue "G ARG 1656": "NH1" <-> "NH2" Residue "G ARG 1725": "NH1" <-> "NH2" Residue "G ARG 1743": "NH1" <-> "NH2" Residue "G ARG 1797": "NH1" <-> "NH2" Residue "G ARG 1827": "NH1" <-> "NH2" Residue "G ARG 1996": "NH1" <-> "NH2" Residue "G ARG 2140": "NH1" <-> "NH2" Residue "G ARG 2355": "NH1" <-> "NH2" Residue "G ARG 2452": "NH1" <-> "NH2" Residue "G TYR 3642": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 3648": "NH1" <-> "NH2" Residue "G ARG 3886": "NH1" <-> "NH2" Residue "G ARG 3904": "NH1" <-> "NH2" Residue "G ARG 3949": "NH1" <-> "NH2" Residue "G ARG 3984": "NH1" <-> "NH2" Residue "G ARG 4042": "NH1" <-> "NH2" Residue "G ARG 4137": "NH1" <-> "NH2" Residue "G ARG 4159": "NH1" <-> "NH2" Residue "G ARG 4175": "NH1" <-> "NH2" Residue "G ARG 4192": "NH1" <-> "NH2" Residue "G ARG 4548": "NH1" <-> "NH2" Residue "G ARG 4557": "NH1" <-> "NH2" Residue "G ARG 4563": "NH1" <-> "NH2" Residue "G TYR 4638": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 4673": "NH1" <-> "NH2" Residue "G ARG 4703": "NH1" <-> "NH2" Residue "G ARG 4722": "NH1" <-> "NH2" Residue "G ARG 4734": "NH1" <-> "NH2" Residue "G ARG 4736": "NH1" <-> "NH2" Residue "G ARG 4824": "NH1" <-> "NH2" Residue "G ARG 4860": "NH1" <-> "NH2" Residue "G ARG 4892": "NH1" <-> "NH2" Residue "G ARG 4913": "NH1" <-> "NH2" Residue "G PHE 4959": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 5017": "NH1" <-> "NH2" Residue "G ARG 5029": "NH1" <-> "NH2" Residue "E ARG 76": "NH1" <-> "NH2" Residue "E ARG 178": "NH1" <-> "NH2" Residue "E ARG 266": "NH1" <-> "NH2" Residue "E ARG 426": "NH1" <-> "NH2" Residue "E ARG 553": "NH1" <-> "NH2" Residue "E ARG 1271": "NH1" <-> "NH2" Residue "E ARG 1594": "NH1" <-> "NH2" Residue "E ARG 1607": "NH1" <-> "NH2" Residue "E ARG 1656": "NH1" <-> "NH2" Residue "E ARG 1725": "NH1" <-> "NH2" Residue "E ARG 1743": "NH1" <-> "NH2" Residue "E ARG 1797": "NH1" <-> "NH2" Residue "E ARG 1827": "NH1" <-> "NH2" Residue "E ARG 1996": "NH1" <-> "NH2" Residue "E ARG 2140": "NH1" <-> "NH2" Residue "E ARG 2355": "NH1" <-> "NH2" Residue "E ARG 2452": "NH1" <-> "NH2" Residue "E TYR 3642": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 3648": "NH1" <-> "NH2" Residue "E ARG 3886": "NH1" <-> "NH2" Residue "E ARG 3904": "NH1" <-> "NH2" Residue "E ARG 3949": "NH1" <-> "NH2" Residue "E ARG 3984": "NH1" <-> "NH2" Residue "E ARG 4042": "NH1" <-> "NH2" Residue "E ARG 4137": "NH1" <-> "NH2" Residue "E ARG 4159": "NH1" <-> "NH2" Residue "E ARG 4175": "NH1" <-> "NH2" Residue "E ARG 4192": "NH1" <-> "NH2" Residue "E ARG 4548": "NH1" <-> "NH2" Residue "E ARG 4557": "NH1" <-> "NH2" Residue "E ARG 4563": "NH1" <-> "NH2" Residue "E TYR 4638": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 4673": "NH1" <-> "NH2" Residue "E ARG 4703": "NH1" <-> "NH2" Residue "E ARG 4722": "NH1" <-> "NH2" Residue "E ARG 4734": "NH1" <-> "NH2" Residue "E ARG 4736": "NH1" <-> "NH2" Residue "E ARG 4824": "NH1" <-> "NH2" Residue "E ARG 4860": "NH1" <-> "NH2" Residue "E ARG 4892": "NH1" <-> "NH2" Residue "E ARG 4913": "NH1" <-> "NH2" Residue "E PHE 4959": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 5017": "NH1" <-> "NH2" Residue "E ARG 5029": "NH1" <-> "NH2" Time to flip residues: 0.23s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 121276 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: "I" Number of atoms: 29499 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4194, 29499 Classifications: {'peptide': 4194} Incomplete info: {'truncation_to_alanine': 1272} Link IDs: {'PCIS': 1, 'PTRANS': 156, 'TRANS': 4036} Chain breaks: 26 Unresolved chain link angles: 5 Unresolved non-hydrogen bonds: 3079 Unresolved non-hydrogen angles: 4307 Unresolved non-hydrogen dihedrals: 1905 Unresolved non-hydrogen chiralities: 57 Planarities with less than four sites: {'GLN:plan1': 18, 'UNK:plan-1': 926, 'ASP:plan': 46, 'TYR:plan': 2, 'ASN:plan1': 16, 'TRP:plan': 3, 'HIS:plan': 7, 'PHE:plan': 4, 'GLU:plan': 83, 'ARG:plan': 34} Unresolved non-hydrogen planarities: 1786 Chain: "G" Number of atoms: 29499 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4194, 29499 Classifications: {'peptide': 4194} Incomplete info: {'truncation_to_alanine': 1272} Link IDs: {'PCIS': 1, 'PTRANS': 156, 'TRANS': 4036} Chain breaks: 26 Unresolved chain link angles: 5 Unresolved non-hydrogen bonds: 3079 Unresolved non-hydrogen angles: 4307 Unresolved non-hydrogen dihedrals: 1905 Unresolved non-hydrogen chiralities: 57 Planarities with less than four sites: {'GLN:plan1': 18, 'UNK:plan-1': 926, 'ASP:plan': 46, 'TYR:plan': 2, 'ASN:plan1': 16, 'TRP:plan': 3, 'HIS:plan': 7, 'PHE:plan': 4, 'GLU:plan': 83, 'ARG:plan': 34} Unresolved non-hydrogen planarities: 1786 Chain: "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: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' CA': 1, ' ZN': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "I" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' CA': 1, ' ZN': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "G" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' CA': 1, ' ZN': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "E" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' CA': 1, ' ZN': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 32125 SG CYS B4961 178.497 204.667 90.109 1.00 97.99 S ATOM 61624 SG CYS I4961 181.875 178.469 90.098 1.00 97.99 S ATOM 91123 SG CYS G4961 208.060 181.871 90.099 1.00 97.99 S ATOM A0FWU SG CYS E4961 204.668 208.075 90.087 1.00 97.99 S Time building chain proxies: 44.91, per 1000 atoms: 0.37 Number of scatterers: 121276 At special positions: 0 Unit cell: (387.795, 387.795, 209.585, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) Zn 4 29.99 Ca 4 19.99 S 644 16.00 O 22328 8.00 N 21488 7.00 C 76808 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 32.21 Conformation dependent library (CDL) restraints added in 14.4 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN B5101 " pdb="ZN ZN B5101 " - pdb=" SG CYS B4961 " pdb="ZN ZN B5101 " - pdb=" ND1 HIS B4983 " pdb="ZN ZN B5101 " - pdb=" NE2 HIS B4978 " pdb=" ZN E5101 " pdb="ZN ZN E5101 " - pdb=" SG CYS E4961 " pdb="ZN ZN E5101 " - pdb=" ND1 HIS E4983 " pdb="ZN ZN E5101 " - pdb=" NE2 HIS E4978 " pdb=" ZN G5101 " pdb="ZN ZN G5101 " - pdb=" SG CYS G4961 " pdb="ZN ZN G5101 " - pdb=" ND1 HIS G4983 " pdb="ZN ZN G5101 " - pdb=" NE2 HIS G4978 " pdb=" ZN I5101 " pdb="ZN ZN I5101 " - pdb=" SG CYS I4961 " pdb="ZN ZN I5101 " - pdb=" ND1 HIS I4983 " pdb="ZN ZN I5101 " - pdb=" NE2 HIS I4978 " 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... Secondary structure from input PDB file: 704 helices and 96 sheets defined 60.9% alpha, 6.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 16.40 Creating SS restraints... Processing helix chain 'F' and resid 38 through 43 removed outlier: 4.411A pdb=" N ARG F 42 " --> pdb=" O SER F 38 " (cutoff:3.500A) Processing helix chain 'F' and resid 56 through 65 Processing helix chain 'F' and resid 77 through 81 removed outlier: 3.618A pdb=" N VAL F 80 " --> pdb=" O THR F 77 " (cutoff:3.500A) Processing helix chain 'A' and resid 38 through 43 removed outlier: 4.412A pdb=" N ARG A 42 " --> pdb=" O SER A 38 " (cutoff:3.500A) Processing helix chain 'A' and resid 56 through 65 Processing helix chain 'A' and resid 77 through 81 removed outlier: 3.617A pdb=" N VAL A 80 " --> pdb=" O THR A 77 " (cutoff:3.500A) Processing helix chain 'H' and resid 38 through 43 removed outlier: 4.412A pdb=" N ARG H 42 " --> pdb=" O SER H 38 " (cutoff:3.500A) Processing helix chain 'H' and resid 56 through 65 Processing helix chain 'H' and resid 77 through 81 removed outlier: 3.617A pdb=" N VAL H 80 " --> pdb=" O THR H 77 " (cutoff:3.500A) Processing helix chain 'J' and resid 38 through 43 removed outlier: 4.413A pdb=" N ARG J 42 " --> pdb=" O SER J 38 " (cutoff:3.500A) Processing helix chain 'J' and resid 56 through 65 Processing helix chain 'J' and resid 77 through 81 removed outlier: 3.618A pdb=" N VAL J 80 " --> pdb=" O THR J 77 " (cutoff:3.500A) Processing helix chain 'B' and resid 61 through 65 removed outlier: 4.107A pdb=" N ILE B 64 " --> pdb=" O ASP B 61 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N CYS B 65 " --> pdb=" O LEU B 62 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 61 through 65' Processing helix chain 'B' and resid 74 through 82 Processing helix chain 'B' and resid 251 through 255 removed outlier: 3.620A pdb=" N THR B 254 " --> pdb=" O ALA B 251 " (cutoff:3.500A) Processing helix chain 'B' and resid 395 through 419 removed outlier: 4.004A pdb=" N GLN B 399 " --> pdb=" O GLN B 395 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ARG B 402 " --> pdb=" O SER B 398 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ILE B 404 " --> pdb=" O ALA B 400 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N GLN B 413 " --> pdb=" O GLY B 409 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N LYS B 416 " --> pdb=" O ASN B 412 " (cutoff:3.500A) removed outlier: 4.357A pdb=" N GLY B 417 " --> pdb=" O GLN B 413 " (cutoff:3.500A) Processing helix chain 'B' and resid 438 through 450 removed outlier: 3.506A pdb=" N GLN B 446 " --> pdb=" O ILE B 442 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N GLY B 450 " --> pdb=" O GLN B 446 " (cutoff:3.500A) Processing helix chain 'B' and resid 451 through 453 No H-bonds generated for 'chain 'B' and resid 451 through 453' Processing helix chain 'B' and resid 460 through 477 removed outlier: 3.523A pdb=" N SER B 466 " --> pdb=" O GLU B 462 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N ARG B 474 " --> pdb=" O SER B 470 " (cutoff:3.500A) Processing helix chain 'B' and resid 484 through 493 Processing helix chain 'B' and resid 514 through 529 removed outlier: 3.669A pdb=" N ILE B 518 " --> pdb=" O SER B 514 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N VAL B 519 " --> pdb=" O TRP B 515 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N TYR B 523 " --> pdb=" O VAL B 519 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LEU B 529 " --> pdb=" O LEU B 525 " (cutoff:3.500A) Processing helix chain 'B' and resid 536 through 541 removed outlier: 3.712A pdb=" N PHE B 540 " --> pdb=" O CYS B 537 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N SER B 541 " --> pdb=" O ALA B 538 " (cutoff:3.500A) Processing helix chain 'B' and resid 543 through 551 removed outlier: 3.758A pdb=" N VAL B 548 " --> pdb=" O LEU B 544 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N SER B 549 " --> pdb=" O ASP B 545 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N LYS B 550 " --> pdb=" O TRP B 546 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N LEU B 551 " --> pdb=" O VAL B 547 " (cutoff:3.500A) Processing helix chain 'B' and resid 559 through 568 removed outlier: 3.670A pdb=" N TYR B 565 " --> pdb=" O LEU B 561 " (cutoff:3.500A) Processing helix chain 'B' and resid 573 through 577 removed outlier: 3.506A pdb=" N ILE B 577 " --> pdb=" O VAL B 574 " (cutoff:3.500A) Processing helix chain 'B' and resid 580 through 593 removed outlier: 3.554A pdb=" N LYS B 584 " --> pdb=" O GLU B 580 " (cutoff:3.500A) Processing helix chain 'B' and resid 597 through 608 removed outlier: 3.860A pdb=" N LEU B 603 " --> pdb=" O VAL B 599 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N CYS B 607 " --> pdb=" O LEU B 603 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N VAL B 608 " --> pdb=" O CYS B 604 " (cutoff:3.500A) Processing helix chain 'B' and resid 614 through 625 removed outlier: 4.112A pdb=" N GLN B 618 " --> pdb=" O VAL B 614 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N ASP B 619 " --> pdb=" O ARG B 615 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N THR B 622 " --> pdb=" O GLN B 618 " (cutoff:3.500A) Processing helix chain 'B' and resid 864 through 888 removed outlier: 3.685A pdb=" N ILE B 870 " --> pdb=" O HIS B 866 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N GLU B 872 " --> pdb=" O GLU B 868 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N LYS B 873 " --> pdb=" O ARG B 869 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ASN B 877 " --> pdb=" O LYS B 873 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ARG B 886 " --> pdb=" O TRP B 882 " (cutoff:3.500A) Processing helix chain 'B' and resid 914 through 932 removed outlier: 3.929A pdb=" N ASN B 919 " --> pdb=" O GLU B 915 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N THR B 928 " --> pdb=" O MET B 924 " (cutoff:3.500A) Processing helix chain 'B' and resid 980 through 1001 removed outlier: 4.074A pdb=" N LEU B 984 " --> pdb=" O ALA B 980 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N ASP B 986 " --> pdb=" O THR B 982 " (cutoff:3.500A) Processing helix chain 'B' and resid 1028 through 1039 removed outlier: 3.527A pdb=" N LEU B1039 " --> pdb=" O ASN B1035 " (cutoff:3.500A) Processing helix chain 'B' and resid 1042 through 1049 removed outlier: 3.676A pdb=" N LEU B1046 " --> pdb=" O ALA B1042 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N GLY B1048 " --> pdb=" O ARG B1044 " (cutoff:3.500A) Processing helix chain 'B' and resid 1078 through 1082 Processing helix chain 'B' and resid 1623 through 1627 removed outlier: 3.546A pdb=" N ALA B1627 " --> pdb=" O ARG B1623 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 1623 through 1627' Processing helix chain 'B' and resid 1652 through 1657 removed outlier: 3.543A pdb=" N ARG B1656 " --> pdb=" O GLU B1652 " (cutoff:3.500A) Processing helix chain 'B' and resid 1658 through 1674 removed outlier: 3.586A pdb=" N HIS B1665 " --> pdb=" O ARG B1661 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N TYR B1670 " --> pdb=" O THR B1666 " (cutoff:3.500A) removed outlier: 4.596A pdb=" N ARG B1671 " --> pdb=" O LEU B1667 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ALA B1672 " --> pdb=" O ARG B1668 " (cutoff:3.500A) Processing helix chain 'B' and resid 1678 through 1683 Processing helix chain 'B' and resid 1692 through 1700 removed outlier: 3.607A pdb=" N ALA B1697 " --> pdb=" O GLN B1693 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N LEU B1698 " --> pdb=" O LEU B1694 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N GLU B1699 " --> pdb=" O LEU B1695 " (cutoff:3.500A) Processing helix chain 'B' and resid 1709 through 1712 removed outlier: 3.758A pdb=" N TYR B1712 " --> pdb=" O ALA B1709 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 1709 through 1712' Processing helix chain 'B' and resid 1713 through 1718 Processing helix chain 'B' and resid 1720 through 1729 removed outlier: 4.722A pdb=" N SER B1726 " --> pdb=" O SER B1722 " (cutoff:3.500A) Processing helix chain 'B' and resid 1739 through 1744 Processing helix chain 'B' and resid 1803 through 1824 removed outlier: 3.548A pdb=" N ASP B1809 " --> pdb=" O GLU B1805 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N MET B1814 " --> pdb=" O LYS B1810 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N LEU B1815 " --> pdb=" O ALA B1811 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N VAL B1819 " --> pdb=" O LEU B1815 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ARG B1820 " --> pdb=" O GLY B1816 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N GLN B1824 " --> pdb=" O ARG B1820 " (cutoff:3.500A) Processing helix chain 'B' and resid 1833 through 1838 Processing helix chain 'B' and resid 1840 through 1851 Processing helix chain 'B' and resid 1855 through 1863 Processing helix chain 'B' and resid 1866 through 1871 Processing helix chain 'B' and resid 1933 through 1979 removed outlier: 4.344A pdb=" N LEU B1937 " --> pdb=" O GLU B1933 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N GLN B1938 " --> pdb=" O SER B1934 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ASP B1948 " --> pdb=" O GLU B1944 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N GLU B1950 " --> pdb=" O PHE B1946 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLU B1963 " --> pdb=" O ALA B1959 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ARG B1964 " --> pdb=" O ALA B1960 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N VAL B1966 " --> pdb=" O ALA B1962 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N LYS B1968 " --> pdb=" O ARG B1964 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N LEU B1979 " --> pdb=" O SER B1975 " (cutoff:3.500A) Processing helix chain 'B' and resid 1989 through 1994 removed outlier: 3.849A pdb=" N ARG B1994 " --> pdb=" O GLU B1990 " (cutoff:3.500A) Processing helix chain 'B' and resid 1994 through 1999 removed outlier: 3.978A pdb=" N PHE B1998 " --> pdb=" O ARG B1994 " (cutoff:3.500A) Processing helix chain 'B' and resid 2001 through 2014 removed outlier: 3.796A pdb=" N ILE B2006 " --> pdb=" O PRO B2002 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N HIS B2011 " --> pdb=" O ASN B2007 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N PHE B2012 " --> pdb=" O MET B2008 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N LYS B2013 " --> pdb=" O LEU B2009 " (cutoff:3.500A) Processing helix chain 'B' and resid 2028 through 2042 removed outlier: 3.647A pdb=" N LEU B2039 " --> pdb=" O HIS B2035 " (cutoff:3.500A) Processing helix chain 'B' and resid 2093 through 2108 removed outlier: 4.128A pdb=" N VAL B2103 " --> pdb=" O SER B2099 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ALA B2106 " --> pdb=" O VAL B2102 " (cutoff:3.500A) Processing helix chain 'B' and resid 2113 through 2129 removed outlier: 3.851A pdb=" N VAL B2117 " --> pdb=" O SER B2113 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N SER B2122 " --> pdb=" O ARG B2118 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N ARG B2126 " --> pdb=" O SER B2122 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N TYR B2128 " --> pdb=" O LEU B2124 " (cutoff:3.500A) Processing helix chain 'B' and resid 2129 through 2138 Processing helix chain 'B' and resid 2149 through 2165 removed outlier: 3.517A pdb=" N SER B2154 " --> pdb=" O GLU B2150 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N CYS B2158 " --> pdb=" O SER B2154 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLY B2160 " --> pdb=" O LEU B2156 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N GLN B2161 " --> pdb=" O GLU B2157 " (cutoff:3.500A) Processing helix chain 'B' and resid 2171 through 2187 removed outlier: 3.507A pdb=" N LEU B2177 " --> pdb=" O GLN B2173 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N MET B2178 " --> pdb=" O GLU B2174 " (cutoff:3.500A) Processing helix chain 'B' and resid 2194 through 2202 removed outlier: 4.212A pdb=" N MET B2198 " --> pdb=" O HIS B2194 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ARG B2199 " --> pdb=" O PRO B2195 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ALA B2200 " --> pdb=" O ASN B2196 " (cutoff:3.500A) Processing helix chain 'B' and resid 2202 through 2216 removed outlier: 3.694A pdb=" N VAL B2207 " --> pdb=" O MET B2203 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N ASN B2213 " --> pdb=" O GLU B2209 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N VAL B2214 " --> pdb=" O VAL B2210 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N LEU B2215 " --> pdb=" O MET B2211 " (cutoff:3.500A) Processing helix chain 'B' and resid 2228 through 2242 removed outlier: 3.654A pdb=" N CYS B2237 " --> pdb=" O CYS B2233 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N TYR B2238 " --> pdb=" O ARG B2234 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N PHE B2239 " --> pdb=" O PHE B2235 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ILE B2242 " --> pdb=" O TYR B2238 " (cutoff:3.500A) Processing helix chain 'B' and resid 2245 through 2252 removed outlier: 3.732A pdb=" N SER B2249 " --> pdb=" O GLN B2245 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N MET B2250 " --> pdb=" O ASN B2246 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ASP B2252 " --> pdb=" O ARG B2248 " (cutoff:3.500A) Processing helix chain 'B' and resid 2253 through 2262 removed outlier: 3.514A pdb=" N GLU B2259 " --> pdb=" O SER B2255 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N ASN B2260 " --> pdb=" O TYR B2256 " (cutoff:3.500A) Processing helix chain 'B' and resid 2271 through 2279 removed outlier: 3.755A pdb=" N ALA B2276 " --> pdb=" O PRO B2272 " (cutoff:3.500A) Processing helix chain 'B' and resid 2294 through 2306 removed outlier: 3.611A pdb=" N VAL B2299 " --> pdb=" O LEU B2295 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N SER B2300 " --> pdb=" O GLU B2296 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N GLY B2304 " --> pdb=" O SER B2300 " (cutoff:3.500A) Processing helix chain 'B' and resid 2310 through 2315 Processing helix chain 'B' and resid 2326 through 2331 Processing helix chain 'B' and resid 2335 through 2339 removed outlier: 3.623A pdb=" N ALA B2338 " --> pdb=" O LEU B2335 " (cutoff:3.500A) Processing helix chain 'B' and resid 2346 through 2358 removed outlier: 3.510A pdb=" N ALA B2350 " --> pdb=" O VAL B2346 " (cutoff:3.500A) removed outlier: 5.077A pdb=" N VAL B2352 " --> pdb=" O GLU B2348 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N VAL B2353 " --> pdb=" O ASN B2349 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N LEU B2356 " --> pdb=" O VAL B2352 " (cutoff:3.500A) Processing helix chain 'B' and resid 2360 through 2364 Processing helix chain 'B' and resid 2375 through 2389 removed outlier: 3.507A pdb=" N ILE B2380 " --> pdb=" O LEU B2376 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N ARG B2385 " --> pdb=" O GLU B2381 " (cutoff:3.500A) Processing helix chain 'B' and resid 2390 through 2393 removed outlier: 3.827A pdb=" N ASP B2393 " --> pdb=" O PRO B2390 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 2390 through 2393' Processing helix chain 'B' and resid 2418 through 2436 removed outlier: 3.716A pdb=" N PHE B2425 " --> pdb=" O ALA B2421 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N LEU B2433 " --> pdb=" O LEU B2429 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ARG B2435 " --> pdb=" O ASP B2431 " (cutoff:3.500A) Processing helix chain 'B' and resid 2449 through 2461 removed outlier: 4.013A pdb=" N ILE B2453 " --> pdb=" O GLU B2449 " (cutoff:3.500A) Processing helix chain 'B' and resid 2464 through 2471 removed outlier: 3.515A pdb=" N GLY B2468 " --> pdb=" O ASP B2464 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ILE B2469 " --> pdb=" O ASP B2465 " (cutoff:3.500A) Processing helix chain 'B' and resid 2499 through 2501 No H-bonds generated for 'chain 'B' and resid 2499 through 2501' Processing helix chain 'B' and resid 2502 through 2507 removed outlier: 4.041A pdb=" N UNK B2506 " --> pdb=" O UNK B2502 " (cutoff:3.500A) Processing helix chain 'B' and resid 2516 through 2522 Processing helix chain 'B' and resid 2524 through 2530 Processing helix chain 'B' and resid 2542 through 2548 removed outlier: 3.620A pdb=" N UNK B2546 " --> pdb=" O UNK B2542 " (cutoff:3.500A) Processing helix chain 'B' and resid 2551 through 2557 removed outlier: 3.631A pdb=" N UNK B2555 " --> pdb=" O UNK B2551 " (cutoff:3.500A) Processing helix chain 'B' and resid 2567 through 2581 Processing helix chain 'B' and resid 2587 through 2600 Processing helix chain 'B' and resid 2610 through 2618 removed outlier: 4.108A pdb=" N UNK B2618 " --> pdb=" O UNK B2614 " (cutoff:3.500A) Processing helix chain 'B' and resid 2626 through 2641 removed outlier: 4.176A pdb=" N UNK B2630 " --> pdb=" O UNK B2626 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N UNK B2631 " --> pdb=" O UNK B2627 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N UNK B2635 " --> pdb=" O UNK B2631 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N UNK B2636 " --> pdb=" O UNK B2632 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N UNK B2639 " --> pdb=" O UNK B2635 " (cutoff:3.500A) Processing helix chain 'B' and resid 2651 through 2666 removed outlier: 3.558A pdb=" N UNK B2662 " --> pdb=" O UNK B2658 " (cutoff:3.500A) Processing helix chain 'B' and resid 2681 through 2685 removed outlier: 3.827A pdb=" N UNK B2685 " --> pdb=" O UNK B2682 " (cutoff:3.500A) Processing helix chain 'B' and resid 2741 through 2745 removed outlier: 3.783A pdb=" N ASN B2744 " --> pdb=" O GLU B2741 " (cutoff:3.500A) Processing helix chain 'B' and resid 2748 through 2773 removed outlier: 3.589A pdb=" N ASP B2752 " --> pdb=" O PRO B2748 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N SER B2753 " --> pdb=" O GLU B2749 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N PHE B2754 " --> pdb=" O LYS B2750 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N PHE B2768 " --> pdb=" O GLU B2764 " (cutoff:3.500A) Processing helix chain 'B' and resid 2793 through 2797 removed outlier: 3.522A pdb=" N THR B2796 " --> pdb=" O PRO B2793 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N PHE B2797 " --> pdb=" O TYR B2794 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 2793 through 2797' Processing helix chain 'B' and resid 2809 through 2820 removed outlier: 3.715A pdb=" N ALA B2815 " --> pdb=" O GLU B2811 " (cutoff:3.500A) Processing helix chain 'B' and resid 2868 through 2895 removed outlier: 4.443A pdb=" N MET B2874 " --> pdb=" O GLU B2870 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N ALA B2875 " --> pdb=" O LEU B2871 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N GLU B2880 " --> pdb=" O GLU B2876 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N TRP B2886 " --> pdb=" O TYR B2882 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N GLY B2887 " --> pdb=" O HIS B2883 " (cutoff:3.500A) Processing helix chain 'B' and resid 2907 through 2911 Processing helix chain 'B' and resid 2917 through 2932 removed outlier: 3.775A pdb=" N GLU B2921 " --> pdb=" O ALA B2917 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N MET B2932 " --> pdb=" O LYS B2928 " (cutoff:3.500A) Processing helix chain 'B' and resid 2950 through 2976 removed outlier: 3.905A pdb=" N UNK B2956 " --> pdb=" O UNK B2952 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N UNK B2968 " --> pdb=" O UNK B2964 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N UNK B2969 " --> pdb=" O UNK B2965 " (cutoff:3.500A) Processing helix chain 'B' and resid 2997 through 3015 removed outlier: 3.623A pdb=" N UNK B3002 " --> pdb=" O UNK B2998 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N UNK B3004 " --> pdb=" O UNK B3000 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N UNK B3006 " --> pdb=" O UNK B3002 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N UNK B3009 " --> pdb=" O UNK B3005 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N UNK B3010 " --> pdb=" O UNK B3006 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N UNK B3015 " --> pdb=" O UNK B3011 " (cutoff:3.500A) Processing helix chain 'B' and resid 3017 through 3022 Processing helix chain 'B' and resid 3024 through 3041 removed outlier: 4.119A pdb=" N UNK B3028 " --> pdb=" O UNK B3024 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N UNK B3032 " --> pdb=" O UNK B3028 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N UNK B3040 " --> pdb=" O UNK B3036 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N UNK B3041 " --> pdb=" O UNK B3037 " (cutoff:3.500A) Processing helix chain 'B' and resid 3050 through 3058 removed outlier: 3.942A pdb=" N UNK B3056 " --> pdb=" O UNK B3052 " (cutoff:3.500A) Processing helix chain 'B' and resid 3058 through 3063 removed outlier: 4.262A pdb=" N UNK B3062 " --> pdb=" O UNK B3058 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N UNK B3063 " --> pdb=" O UNK B3059 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 3058 through 3063' Processing helix chain 'B' and resid 3141 through 3146 Processing helix chain 'B' and resid 3146 through 3162 removed outlier: 3.958A pdb=" N UNK B3154 " --> pdb=" O UNK B3150 " (cutoff:3.500A) Processing helix chain 'B' and resid 3175 through 3187 Processing helix chain 'B' and resid 3188 through 3190 No H-bonds generated for 'chain 'B' and resid 3188 through 3190' Processing helix chain 'B' and resid 3198 through 3212 removed outlier: 3.837A pdb=" N UNK B3205 " --> pdb=" O UNK B3201 " (cutoff:3.500A) Processing helix chain 'B' and resid 3224 through 3230 removed outlier: 3.844A pdb=" N UNK B3228 " --> pdb=" O UNK B3224 " (cutoff:3.500A) Processing helix chain 'B' and resid 3249 through 3254 Processing helix chain 'B' and resid 3271 through 3285 removed outlier: 4.199A pdb=" N UNK B3282 " --> pdb=" O UNK B3278 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N UNK B3283 " --> pdb=" O UNK B3279 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N UNK B3284 " --> pdb=" O UNK B3280 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N UNK B3285 " --> pdb=" O UNK B3281 " (cutoff:3.500A) Processing helix chain 'B' and resid 3305 through 3310 Processing helix chain 'B' and resid 3315 through 3331 removed outlier: 3.875A pdb=" N UNK B3319 " --> pdb=" O UNK B3315 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N UNK B3322 " --> pdb=" O UNK B3318 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N UNK B3323 " --> pdb=" O UNK B3319 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N UNK B3324 " --> pdb=" O UNK B3320 " (cutoff:3.500A) Processing helix chain 'B' and resid 3342 through 3346 removed outlier: 4.116A pdb=" N UNK B3345 " --> pdb=" O UNK B3342 " (cutoff:3.500A) Processing helix chain 'B' and resid 3350 through 3354 Processing helix chain 'B' and resid 3361 through 3388 Processing helix chain 'B' and resid 3399 through 3407 removed outlier: 3.574A pdb=" N UNK B3405 " --> pdb=" O UNK B3401 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N UNK B3407 " --> pdb=" O UNK B3403 " (cutoff:3.500A) Processing helix chain 'B' and resid 3407 through 3425 removed outlier: 3.507A pdb=" N UNK B3412 " --> pdb=" O UNK B3408 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N UNK B3413 " --> pdb=" O UNK B3409 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N UNK B3416 " --> pdb=" O UNK B3412 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N UNK B3417 " --> pdb=" O UNK B3413 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N UNK B3420 " --> pdb=" O UNK B3416 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N UNK B3421 " --> pdb=" O UNK B3417 " (cutoff:3.500A) Processing helix chain 'B' and resid 3425 through 3431 removed outlier: 3.567A pdb=" N UNK B3429 " --> pdb=" O UNK B3425 " (cutoff:3.500A) Processing helix chain 'B' and resid 3437 through 3443 Processing helix chain 'B' and resid 3445 through 3450 Processing helix chain 'B' and resid 3461 through 3468 Processing helix chain 'B' and resid 3513 through 3517 removed outlier: 3.559A pdb=" N UNK B3516 " --> pdb=" O UNK B3513 " (cutoff:3.500A) Processing helix chain 'B' and resid 3522 through 3527 Processing helix chain 'B' and resid 3541 through 3546 Processing helix chain 'B' and resid 3551 through 3560 Processing helix chain 'B' and resid 3574 through 3583 removed outlier: 4.171A pdb=" N UNK B3580 " --> pdb=" O UNK B3576 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N UNK B3583 " --> pdb=" O UNK B3579 " (cutoff:3.500A) Processing helix chain 'B' and resid 3588 through 3608 removed outlier: 3.733A pdb=" N UNK B3592 " --> pdb=" O UNK B3588 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N UNK B3596 " --> pdb=" O UNK B3592 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N UNK B3598 " --> pdb=" O UNK B3594 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N UNK B3600 " --> pdb=" O UNK B3596 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N UNK B3601 " --> pdb=" O UNK B3597 " (cutoff:3.500A) Processing helix chain 'B' and resid 3645 through 3656 removed outlier: 3.582A pdb=" N ASN B3651 " --> pdb=" O HIS B3647 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N MET B3652 " --> pdb=" O ARG B3648 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N GLU B3655 " --> pdb=" O ASN B3651 " (cutoff:3.500A) Processing helix chain 'B' and resid 3671 through 3680 removed outlier: 3.789A pdb=" N ASP B3676 " --> pdb=" O ARG B3672 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N LEU B3677 " --> pdb=" O MET B3673 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N SER B3678 " --> pdb=" O ILE B3674 " (cutoff:3.500A) Processing helix chain 'B' and resid 3681 through 3687 removed outlier: 6.647A pdb=" N GLU B3684 " --> pdb=" O GLY B3681 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N GLU B3685 " --> pdb=" O GLU B3682 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N GLU B3687 " --> pdb=" O GLU B3684 " (cutoff:3.500A) Processing helix chain 'B' and resid 3696 through 3711 removed outlier: 3.529A pdb=" N LEU B3701 " --> pdb=" O PRO B3697 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LEU B3710 " --> pdb=" O SER B3706 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N THR B3711 " --> pdb=" O ARG B3707 " (cutoff:3.500A) Processing helix chain 'B' and resid 3719 through 3738 removed outlier: 3.553A pdb=" N MET B3723 " --> pdb=" O ASP B3719 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ALA B3724 " --> pdb=" O TYR B3720 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N TYR B3725 " --> pdb=" O LEU B3721 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N CYS B3733 " --> pdb=" O MET B3729 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N HIS B3734 " --> pdb=" O ALA B3730 " (cutoff:3.500A) removed outlier: 4.528A pdb=" N GLU B3736 " --> pdb=" O SER B3732 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N GLU B3737 " --> pdb=" O CYS B3733 " (cutoff:3.500A) Processing helix chain 'B' and resid 3752 through 3770 removed outlier: 3.783A pdb=" N LYS B3760 " --> pdb=" O LYS B3756 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N TYR B3765 " --> pdb=" O GLN B3761 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N GLN B3766 " --> pdb=" O ARG B3762 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N GLN B3767 " --> pdb=" O LEU B3763 " (cutoff:3.500A) Processing helix chain 'B' and resid 3771 through 3784 removed outlier: 4.065A pdb=" N GLU B3777 " --> pdb=" O ARG B3773 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N MET B3778 " --> pdb=" O GLY B3774 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N VAL B3779 " --> pdb=" O ALA B3775 " (cutoff:3.500A) removed outlier: 4.282A pdb=" N LEU B3780 " --> pdb=" O ALA B3776 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ILE B3783 " --> pdb=" O VAL B3779 " (cutoff:3.500A) Processing helix chain 'B' and resid 3791 through 3805 removed outlier: 3.884A pdb=" N LYS B3799 " --> pdb=" O SER B3795 " (cutoff:3.500A) removed outlier: 4.336A pdb=" N LEU B3800 " --> pdb=" O SER B3796 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N SER B3803 " --> pdb=" O LYS B3799 " (cutoff:3.500A) Processing helix chain 'B' and resid 3809 through 3824 removed outlier: 3.517A pdb=" N LEU B3820 " --> pdb=" O MET B3816 " (cutoff:3.500A) Processing helix chain 'B' and resid 3828 through 3838 Processing helix chain 'B' and resid 3843 through 3854 removed outlier: 3.938A pdb=" N LYS B3852 " --> pdb=" O GLU B3848 " (cutoff:3.500A) Processing helix chain 'B' and resid 3855 through 3857 No H-bonds generated for 'chain 'B' and resid 3855 through 3857' Processing helix chain 'B' and resid 3880 through 3892 removed outlier: 3.524A pdb=" N PHE B3885 " --> pdb=" O THR B3881 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N CYS B3892 " --> pdb=" O LEU B3888 " (cutoff:3.500A) Processing helix chain 'B' and resid 3898 through 3903 Processing helix chain 'B' and resid 3914 through 3937 removed outlier: 3.688A pdb=" N CYS B3918 " --> pdb=" O ASN B3914 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N SER B3929 " --> pdb=" O ARG B3925 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N PHE B3933 " --> pdb=" O SER B3929 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N TYR B3934 " --> pdb=" O ILE B3930 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N TRP B3935 " --> pdb=" O SER B3931 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N TYR B3936 " --> pdb=" O ASP B3932 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N TYR B3937 " --> pdb=" O PHE B3933 " (cutoff:3.500A) Processing helix chain 'B' and resid 3944 through 3967 removed outlier: 3.700A pdb=" N LYS B3953 " --> pdb=" O ARG B3949 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N ALA B3954 " --> pdb=" O ASN B3950 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N GLN B3960 " --> pdb=" O SER B3956 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU B3967 " --> pdb=" O ASN B3963 " (cutoff:3.500A) Processing helix chain 'B' and resid 3973 through 3983 removed outlier: 3.686A pdb=" N ALA B3981 " --> pdb=" O GLN B3977 " (cutoff:3.500A) Processing helix chain 'B' and resid 3984 through 3996 removed outlier: 3.637A pdb=" N VAL B3990 " --> pdb=" O TRP B3986 " (cutoff:3.500A) removed outlier: 4.214A pdb=" N GLY B3991 " --> pdb=" O ASP B3987 " (cutoff:3.500A) removed outlier: 4.796A pdb=" N PHE B3992 " --> pdb=" O ALA B3988 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N LEU B3993 " --> pdb=" O VAL B3989 " (cutoff:3.500A) Processing helix chain 'B' and resid 3998 through 4003 Processing helix chain 'B' and resid 4004 through 4006 No H-bonds generated for 'chain 'B' and resid 4004 through 4006' Processing helix chain 'B' and resid 4009 through 4030 removed outlier: 3.692A pdb=" N ASP B4018 " --> pdb=" O LYS B4014 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N MET B4026 " --> pdb=" O ASP B4022 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N LEU B4027 " --> pdb=" O MET B4023 " (cutoff:3.500A) Processing helix chain 'B' and resid 4040 through 4051 removed outlier: 3.626A pdb=" N ASP B4046 " --> pdb=" O ARG B4042 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N LEU B4048 " --> pdb=" O MET B4044 " (cutoff:3.500A) Processing helix chain 'B' and resid 4051 through 4072 removed outlier: 3.587A pdb=" N ILE B4058 " --> pdb=" O ASN B4054 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N PHE B4065 " --> pdb=" O PHE B4061 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N LYS B4069 " --> pdb=" O PHE B4065 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ASP B4070 " --> pdb=" O LEU B4066 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N VAL B4072 " --> pdb=" O LEU B4068 " (cutoff:3.500A) Processing helix chain 'B' and resid 4074 through 4081 removed outlier: 3.700A pdb=" N GLN B4078 " --> pdb=" O SER B4074 " (cutoff:3.500A) removed outlier: 4.530A pdb=" N TYR B4080 " --> pdb=" O ALA B4076 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N VAL B4081 " --> pdb=" O PHE B4077 " (cutoff:3.500A) Processing helix chain 'B' and resid 4090 through 4100 removed outlier: 3.888A pdb=" N ASP B4098 " --> pdb=" O GLN B4094 " (cutoff:3.500A) Processing helix chain 'B' and resid 4104 through 4115 removed outlier: 3.596A pdb=" N SER B4113 " --> pdb=" O GLN B4109 " (cutoff:3.500A) Processing helix chain 'B' and resid 4124 through 4132 removed outlier: 4.230A pdb=" N ASN B4130 " --> pdb=" O GLU B4126 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ARG B4131 " --> pdb=" O GLU B4127 " (cutoff:3.500A) removed outlier: 4.402A pdb=" N PHE B4132 " --> pdb=" O PHE B4128 " (cutoff:3.500A) Processing helix chain 'B' and resid 4132 through 4152 removed outlier: 4.121A pdb=" N ASP B4138 " --> pdb=" O GLU B4134 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N ILE B4139 " --> pdb=" O PRO B4135 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N PHE B4141 " --> pdb=" O ARG B4137 " (cutoff:3.500A) removed outlier: 4.468A pdb=" N ASN B4142 " --> pdb=" O ASP B4138 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N VAL B4143 " --> pdb=" O ILE B4139 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LEU B4146 " --> pdb=" O ASN B4142 " (cutoff:3.500A) Processing helix chain 'B' and resid 4157 through 4167 Processing helix chain 'B' and resid 4169 through 4174 removed outlier: 3.691A pdb=" N TYR B4173 " --> pdb=" O SER B4169 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N PHE B4174 " --> pdb=" O ILE B4170 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 4169 through 4174' Processing helix chain 'B' and resid 4199 through 4206 removed outlier: 3.774A pdb=" N ALA B4203 " --> pdb=" O GLU B4199 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N GLU B4206 " --> pdb=" O ARG B4202 " (cutoff:3.500A) Processing helix chain 'B' and resid 4207 through 4224 removed outlier: 3.784A pdb=" N SER B4213 " --> pdb=" O GLN B4209 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N VAL B4222 " --> pdb=" O ILE B4218 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ASN B4223 " --> pdb=" O PHE B4219 " (cutoff:3.500A) Processing helix chain 'B' and resid 4228 through 4250 removed outlier: 3.745A pdb=" N PHE B4234 " --> pdb=" O LYS B4230 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N PHE B4243 " --> pdb=" O GLU B4239 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N ALA B4249 " --> pdb=" O MET B4245 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N GLN B4250 " --> pdb=" O GLN B4246 " (cutoff:3.500A) Processing helix chain 'B' and resid 4321 through 4337 removed outlier: 3.696A pdb=" N UNK B4327 " --> pdb=" O UNK B4323 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N UNK B4332 " --> pdb=" O UNK B4328 " (cutoff:3.500A) Processing helix chain 'B' and resid 4543 through 4558 removed outlier: 3.814A pdb=" N TYR B4554 " --> pdb=" O LYS B4550 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N ASN B4558 " --> pdb=" O TYR B4554 " (cutoff:3.500A) Processing helix chain 'B' and resid 4558 through 4576 removed outlier: 3.551A pdb=" N ALA B4566 " --> pdb=" O LEU B4562 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N PHE B4571 " --> pdb=" O LEU B4567 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N ALA B4572 " --> pdb=" O PHE B4568 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ASN B4574 " --> pdb=" O ALA B4570 " (cutoff:3.500A) Processing helix chain 'B' and resid 4577 through 4580 removed outlier: 3.782A pdb=" N TYR B4580 " --> pdb=" O LEU B4577 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 4577 through 4580' Processing helix chain 'B' and resid 4643 through 4663 removed outlier: 3.571A pdb=" N LEU B4648 " --> pdb=" O TRP B4644 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N LEU B4649 " --> pdb=" O CYS B4645 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N CYS B4657 " --> pdb=" O VAL B4653 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ILE B4658 " --> pdb=" O ALA B4654 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N ILE B4659 " --> pdb=" O PHE B4655 " (cutoff:3.500A) Processing helix chain 'B' and resid 4665 through 4683 removed outlier: 3.633A pdb=" N ALA B4678 " --> pdb=" O GLU B4674 " (cutoff:3.500A) Processing helix chain 'B' and resid 4697 through 4702 Processing helix chain 'B' and resid 4703 through 4705 No H-bonds generated for 'chain 'B' and resid 4703 through 4705' Processing helix chain 'B' and resid 4710 through 4714 removed outlier: 3.841A pdb=" N SER B4713 " --> pdb=" O SER B4710 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N ASN B4714 " --> pdb=" O PHE B4711 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 4710 through 4714' Processing helix chain 'B' and resid 4719 through 4728 removed outlier: 3.629A pdb=" N LYS B4723 " --> pdb=" O PHE B4719 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N LEU B4725 " --> pdb=" O LYS B4721 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N ASP B4726 " --> pdb=" O ARG B4722 " (cutoff:3.500A) Processing helix chain 'B' and resid 4733 through 4741 Processing helix chain 'B' and resid 4751 through 4755 removed outlier: 3.975A pdb=" N GLU B4755 " --> pdb=" O ALA B4752 " (cutoff:3.500A) Processing helix chain 'B' and resid 4772 through 4784 Processing helix chain 'B' and resid 4786 through 4801 removed outlier: 3.553A pdb=" N SER B4799 " --> pdb=" O TYR B4795 " (cutoff:3.500A) Processing helix chain 'B' and resid 4802 through 4804 No H-bonds generated for 'chain 'B' and resid 4802 through 4804' Processing helix chain 'B' and resid 4810 through 4814 Processing helix chain 'B' and resid 4815 through 4820 removed outlier: 3.976A pdb=" N VAL B4820 " --> pdb=" O ILE B4816 " (cutoff:3.500A) Processing helix chain 'B' and resid 4820 through 4833 removed outlier: 3.688A pdb=" N ILE B4826 " --> pdb=" O THR B4822 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N VAL B4830 " --> pdb=" O ILE B4826 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N THR B4831 " --> pdb=" O LEU B4827 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N ASN B4833 " --> pdb=" O SER B4829 " (cutoff:3.500A) Processing helix chain 'B' and resid 4833 through 4858 removed outlier: 4.317A pdb=" N MET B4839 " --> pdb=" O LYS B4835 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N THR B4840 " --> pdb=" O GLN B4836 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VAL B4848 " --> pdb=" O LEU B4844 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N VAL B4853 " --> pdb=" O TYR B4849 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N VAL B4854 " --> pdb=" O LEU B4850 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N ALA B4855 " --> pdb=" O TYR B4851 " (cutoff:3.500A) Processing helix chain 'B' and resid 4859 through 4863 removed outlier: 4.169A pdb=" N TYR B4863 " --> pdb=" O ARG B4860 " (cutoff:3.500A) Processing helix chain 'B' and resid 4878 through 4890 removed outlier: 3.535A pdb=" N CYS B4882 " --> pdb=" O ASP B4878 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N MET B4887 " --> pdb=" O TYR B4883 " (cutoff:3.500A) Processing helix chain 'B' and resid 4909 through 4925 removed outlier: 3.781A pdb=" N ARG B4913 " --> pdb=" O TYR B4909 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N VAL B4914 " --> pdb=" O GLU B4910 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N ILE B4918 " --> pdb=" O VAL B4914 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N PHE B4923 " --> pdb=" O THR B4919 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ILE B4925 " --> pdb=" O PHE B4921 " (cutoff:3.500A) Processing helix chain 'B' and resid 4927 through 4953 removed outlier: 3.748A pdb=" N ILE B4936 " --> pdb=" O ILE B4932 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VAL B4950 " --> pdb=" O GLN B4946 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LYS B4951 " --> pdb=" O GLN B4947 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N GLU B4952 " --> pdb=" O GLU B4948 " (cutoff:3.500A) Processing helix chain 'B' and resid 4964 through 4969 removed outlier: 4.070A pdb=" N PHE B4968 " --> pdb=" O GLY B4964 " (cutoff:3.500A) Processing helix chain 'B' and resid 4973 through 4981 removed outlier: 3.543A pdb=" N LEU B4980 " --> pdb=" O GLU B4976 " (cutoff:3.500A) Processing helix chain 'B' and resid 4986 through 4998 removed outlier: 3.683A pdb=" N PHE B4990 " --> pdb=" O ALA B4986 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ILE B4996 " --> pdb=" O LEU B4992 " (cutoff:3.500A) Processing helix chain 'B' and resid 5006 through 5017 removed outlier: 3.597A pdb=" N GLN B5015 " --> pdb=" O TRP B5011 " (cutoff:3.500A) Processing helix chain 'I' and resid 61 through 65 removed outlier: 4.107A pdb=" N ILE I 64 " --> pdb=" O ASP I 61 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N CYS I 65 " --> pdb=" O LEU I 62 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 61 through 65' Processing helix chain 'I' and resid 74 through 82 Processing helix chain 'I' and resid 251 through 255 removed outlier: 3.620A pdb=" N THR I 254 " --> pdb=" O ALA I 251 " (cutoff:3.500A) Processing helix chain 'I' and resid 395 through 419 removed outlier: 4.004A pdb=" N GLN I 399 " --> pdb=" O GLN I 395 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ARG I 402 " --> pdb=" O SER I 398 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ILE I 404 " --> pdb=" O ALA I 400 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N GLN I 413 " --> pdb=" O GLY I 409 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N LYS I 416 " --> pdb=" O ASN I 412 " (cutoff:3.500A) removed outlier: 4.358A pdb=" N GLY I 417 " --> pdb=" O GLN I 413 " (cutoff:3.500A) Processing helix chain 'I' and resid 438 through 450 removed outlier: 3.505A pdb=" N GLN I 446 " --> pdb=" O ILE I 442 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N GLY I 450 " --> pdb=" O GLN I 446 " (cutoff:3.500A) Processing helix chain 'I' and resid 451 through 453 No H-bonds generated for 'chain 'I' and resid 451 through 453' Processing helix chain 'I' and resid 460 through 477 removed outlier: 3.523A pdb=" N SER I 466 " --> pdb=" O GLU I 462 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N ARG I 474 " --> pdb=" O SER I 470 " (cutoff:3.500A) Processing helix chain 'I' and resid 484 through 493 Processing helix chain 'I' and resid 514 through 529 removed outlier: 3.669A pdb=" N ILE I 518 " --> pdb=" O SER I 514 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N VAL I 519 " --> pdb=" O TRP I 515 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N TYR I 523 " --> pdb=" O VAL I 519 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LEU I 529 " --> pdb=" O LEU I 525 " (cutoff:3.500A) Processing helix chain 'I' and resid 536 through 541 removed outlier: 3.712A pdb=" N PHE I 540 " --> pdb=" O CYS I 537 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N SER I 541 " --> pdb=" O ALA I 538 " (cutoff:3.500A) Processing helix chain 'I' and resid 543 through 551 removed outlier: 3.757A pdb=" N VAL I 548 " --> pdb=" O LEU I 544 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N SER I 549 " --> pdb=" O ASP I 545 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LYS I 550 " --> pdb=" O TRP I 546 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N LEU I 551 " --> pdb=" O VAL I 547 " (cutoff:3.500A) Processing helix chain 'I' and resid 559 through 568 removed outlier: 3.670A pdb=" N TYR I 565 " --> pdb=" O LEU I 561 " (cutoff:3.500A) Processing helix chain 'I' and resid 573 through 577 removed outlier: 3.506A pdb=" N ILE I 577 " --> pdb=" O VAL I 574 " (cutoff:3.500A) Processing helix chain 'I' and resid 580 through 593 removed outlier: 3.553A pdb=" N LYS I 584 " --> pdb=" O GLU I 580 " (cutoff:3.500A) Processing helix chain 'I' and resid 597 through 608 removed outlier: 3.860A pdb=" N LEU I 603 " --> pdb=" O VAL I 599 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N CYS I 607 " --> pdb=" O LEU I 603 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL I 608 " --> pdb=" O CYS I 604 " (cutoff:3.500A) Processing helix chain 'I' and resid 614 through 625 removed outlier: 4.112A pdb=" N GLN I 618 " --> pdb=" O VAL I 614 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N ASP I 619 " --> pdb=" O ARG I 615 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N THR I 622 " --> pdb=" O GLN I 618 " (cutoff:3.500A) Processing helix chain 'I' and resid 864 through 888 removed outlier: 3.686A pdb=" N ILE I 870 " --> pdb=" O HIS I 866 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N GLU I 872 " --> pdb=" O GLU I 868 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N LYS I 873 " --> pdb=" O ARG I 869 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ASN I 877 " --> pdb=" O LYS I 873 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ARG I 886 " --> pdb=" O TRP I 882 " (cutoff:3.500A) Processing helix chain 'I' and resid 914 through 932 removed outlier: 3.929A pdb=" N ASN I 919 " --> pdb=" O GLU I 915 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N THR I 928 " --> pdb=" O MET I 924 " (cutoff:3.500A) Processing helix chain 'I' and resid 980 through 1001 removed outlier: 4.074A pdb=" N LEU I 984 " --> pdb=" O ALA I 980 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N ASP I 986 " --> pdb=" O THR I 982 " (cutoff:3.500A) Processing helix chain 'I' and resid 1028 through 1039 removed outlier: 3.526A pdb=" N LEU I1039 " --> pdb=" O ASN I1035 " (cutoff:3.500A) Processing helix chain 'I' and resid 1042 through 1049 removed outlier: 3.676A pdb=" N LEU I1046 " --> pdb=" O ALA I1042 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N GLY I1048 " --> pdb=" O ARG I1044 " (cutoff:3.500A) Processing helix chain 'I' and resid 1078 through 1082 Processing helix chain 'I' and resid 1623 through 1627 removed outlier: 3.546A pdb=" N ALA I1627 " --> pdb=" O ARG I1623 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 1623 through 1627' Processing helix chain 'I' and resid 1652 through 1657 removed outlier: 3.543A pdb=" N ARG I1656 " --> pdb=" O GLU I1652 " (cutoff:3.500A) Processing helix chain 'I' and resid 1658 through 1674 removed outlier: 3.586A pdb=" N HIS I1665 " --> pdb=" O ARG I1661 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N TYR I1670 " --> pdb=" O THR I1666 " (cutoff:3.500A) removed outlier: 4.596A pdb=" N ARG I1671 " --> pdb=" O LEU I1667 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ALA I1672 " --> pdb=" O ARG I1668 " (cutoff:3.500A) Processing helix chain 'I' and resid 1678 through 1683 Processing helix chain 'I' and resid 1692 through 1700 removed outlier: 3.607A pdb=" N ALA I1697 " --> pdb=" O GLN I1693 " (cutoff:3.500A) removed outlier: 4.405A pdb=" N LEU I1698 " --> pdb=" O LEU I1694 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N GLU I1699 " --> pdb=" O LEU I1695 " (cutoff:3.500A) Processing helix chain 'I' and resid 1709 through 1712 removed outlier: 3.758A pdb=" N TYR I1712 " --> pdb=" O ALA I1709 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 1709 through 1712' Processing helix chain 'I' and resid 1713 through 1718 Processing helix chain 'I' and resid 1720 through 1729 removed outlier: 4.721A pdb=" N SER I1726 " --> pdb=" O SER I1722 " (cutoff:3.500A) Processing helix chain 'I' and resid 1739 through 1744 Processing helix chain 'I' and resid 1803 through 1824 removed outlier: 3.548A pdb=" N ASP I1809 " --> pdb=" O GLU I1805 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N MET I1814 " --> pdb=" O LYS I1810 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N LEU I1815 " --> pdb=" O ALA I1811 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N VAL I1819 " --> pdb=" O LEU I1815 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ARG I1820 " --> pdb=" O GLY I1816 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N GLN I1824 " --> pdb=" O ARG I1820 " (cutoff:3.500A) Processing helix chain 'I' and resid 1833 through 1838 Processing helix chain 'I' and resid 1840 through 1851 Processing helix chain 'I' and resid 1855 through 1863 Processing helix chain 'I' and resid 1866 through 1871 Processing helix chain 'I' and resid 1933 through 1979 removed outlier: 4.344A pdb=" N LEU I1937 " --> pdb=" O GLU I1933 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N GLN I1938 " --> pdb=" O SER I1934 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ASP I1948 " --> pdb=" O GLU I1944 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N GLU I1950 " --> pdb=" O PHE I1946 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N GLU I1963 " --> pdb=" O ALA I1959 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ARG I1964 " --> pdb=" O ALA I1960 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N VAL I1966 " --> pdb=" O ALA I1962 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LYS I1968 " --> pdb=" O ARG I1964 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N LEU I1979 " --> pdb=" O SER I1975 " (cutoff:3.500A) Processing helix chain 'I' and resid 1989 through 1994 removed outlier: 3.849A pdb=" N ARG I1994 " --> pdb=" O GLU I1990 " (cutoff:3.500A) Processing helix chain 'I' and resid 1994 through 1999 removed outlier: 3.977A pdb=" N PHE I1998 " --> pdb=" O ARG I1994 " (cutoff:3.500A) Processing helix chain 'I' and resid 2001 through 2014 removed outlier: 3.797A pdb=" N ILE I2006 " --> pdb=" O PRO I2002 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N HIS I2011 " --> pdb=" O ASN I2007 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N PHE I2012 " --> pdb=" O MET I2008 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N LYS I2013 " --> pdb=" O LEU I2009 " (cutoff:3.500A) Processing helix chain 'I' and resid 2028 through 2042 removed outlier: 3.647A pdb=" N LEU I2039 " --> pdb=" O HIS I2035 " (cutoff:3.500A) Processing helix chain 'I' and resid 2093 through 2108 removed outlier: 4.128A pdb=" N VAL I2103 " --> pdb=" O SER I2099 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ALA I2106 " --> pdb=" O VAL I2102 " (cutoff:3.500A) Processing helix chain 'I' and resid 2113 through 2129 removed outlier: 3.850A pdb=" N VAL I2117 " --> pdb=" O SER I2113 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N SER I2122 " --> pdb=" O ARG I2118 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N ARG I2126 " --> pdb=" O SER I2122 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N TYR I2128 " --> pdb=" O LEU I2124 " (cutoff:3.500A) Processing helix chain 'I' and resid 2129 through 2138 Processing helix chain 'I' and resid 2149 through 2165 removed outlier: 3.518A pdb=" N SER I2154 " --> pdb=" O GLU I2150 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N CYS I2158 " --> pdb=" O SER I2154 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLY I2160 " --> pdb=" O LEU I2156 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N GLN I2161 " --> pdb=" O GLU I2157 " (cutoff:3.500A) Processing helix chain 'I' and resid 2171 through 2187 removed outlier: 3.507A pdb=" N LEU I2177 " --> pdb=" O GLN I2173 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N MET I2178 " --> pdb=" O GLU I2174 " (cutoff:3.500A) Processing helix chain 'I' and resid 2194 through 2202 removed outlier: 4.212A pdb=" N MET I2198 " --> pdb=" O HIS I2194 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ARG I2199 " --> pdb=" O PRO I2195 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ALA I2200 " --> pdb=" O ASN I2196 " (cutoff:3.500A) Processing helix chain 'I' and resid 2202 through 2216 removed outlier: 3.694A pdb=" N VAL I2207 " --> pdb=" O MET I2203 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N ASN I2213 " --> pdb=" O GLU I2209 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N VAL I2214 " --> pdb=" O VAL I2210 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N LEU I2215 " --> pdb=" O MET I2211 " (cutoff:3.500A) Processing helix chain 'I' and resid 2228 through 2242 removed outlier: 3.654A pdb=" N CYS I2237 " --> pdb=" O CYS I2233 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N TYR I2238 " --> pdb=" O ARG I2234 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N PHE I2239 " --> pdb=" O PHE I2235 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ILE I2242 " --> pdb=" O TYR I2238 " (cutoff:3.500A) Processing helix chain 'I' and resid 2245 through 2252 removed outlier: 3.733A pdb=" N SER I2249 " --> pdb=" O GLN I2245 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N MET I2250 " --> pdb=" O ASN I2246 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ASP I2252 " --> pdb=" O ARG I2248 " (cutoff:3.500A) Processing helix chain 'I' and resid 2253 through 2262 removed outlier: 3.513A pdb=" N GLU I2259 " --> pdb=" O SER I2255 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N ASN I2260 " --> pdb=" O TYR I2256 " (cutoff:3.500A) Processing helix chain 'I' and resid 2271 through 2279 removed outlier: 3.755A pdb=" N ALA I2276 " --> pdb=" O PRO I2272 " (cutoff:3.500A) Processing helix chain 'I' and resid 2294 through 2306 removed outlier: 3.611A pdb=" N VAL I2299 " --> pdb=" O LEU I2295 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N SER I2300 " --> pdb=" O GLU I2296 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLY I2304 " --> pdb=" O SER I2300 " (cutoff:3.500A) Processing helix chain 'I' and resid 2310 through 2315 Processing helix chain 'I' and resid 2326 through 2331 Processing helix chain 'I' and resid 2335 through 2339 removed outlier: 3.623A pdb=" N ALA I2338 " --> pdb=" O LEU I2335 " (cutoff:3.500A) Processing helix chain 'I' and resid 2346 through 2358 removed outlier: 3.510A pdb=" N ALA I2350 " --> pdb=" O VAL I2346 " (cutoff:3.500A) removed outlier: 5.077A pdb=" N VAL I2352 " --> pdb=" O GLU I2348 " (cutoff:3.500A) removed outlier: 5.017A pdb=" N VAL I2353 " --> pdb=" O ASN I2349 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N LEU I2356 " --> pdb=" O VAL I2352 " (cutoff:3.500A) Processing helix chain 'I' and resid 2360 through 2364 Processing helix chain 'I' and resid 2375 through 2389 removed outlier: 3.507A pdb=" N ILE I2380 " --> pdb=" O LEU I2376 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N ARG I2385 " --> pdb=" O GLU I2381 " (cutoff:3.500A) Processing helix chain 'I' and resid 2390 through 2393 removed outlier: 3.827A pdb=" N ASP I2393 " --> pdb=" O PRO I2390 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 2390 through 2393' Processing helix chain 'I' and resid 2418 through 2436 removed outlier: 3.716A pdb=" N PHE I2425 " --> pdb=" O ALA I2421 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N LEU I2433 " --> pdb=" O LEU I2429 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N ARG I2435 " --> pdb=" O ASP I2431 " (cutoff:3.500A) Processing helix chain 'I' and resid 2449 through 2461 removed outlier: 4.013A pdb=" N ILE I2453 " --> pdb=" O GLU I2449 " (cutoff:3.500A) Processing helix chain 'I' and resid 2464 through 2471 removed outlier: 3.515A pdb=" N GLY I2468 " --> pdb=" O ASP I2464 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ILE I2469 " --> pdb=" O ASP I2465 " (cutoff:3.500A) Processing helix chain 'I' and resid 2499 through 2501 No H-bonds generated for 'chain 'I' and resid 2499 through 2501' Processing helix chain 'I' and resid 2502 through 2507 removed outlier: 4.041A pdb=" N UNK I2506 " --> pdb=" O UNK I2502 " (cutoff:3.500A) Processing helix chain 'I' and resid 2516 through 2522 Processing helix chain 'I' and resid 2524 through 2530 Processing helix chain 'I' and resid 2542 through 2548 removed outlier: 3.620A pdb=" N UNK I2546 " --> pdb=" O UNK I2542 " (cutoff:3.500A) Processing helix chain 'I' and resid 2551 through 2557 removed outlier: 3.631A pdb=" N UNK I2555 " --> pdb=" O UNK I2551 " (cutoff:3.500A) Processing helix chain 'I' and resid 2567 through 2581 Processing helix chain 'I' and resid 2587 through 2600 Processing helix chain 'I' and resid 2610 through 2618 removed outlier: 4.108A pdb=" N UNK I2618 " --> pdb=" O UNK I2614 " (cutoff:3.500A) Processing helix chain 'I' and resid 2626 through 2641 removed outlier: 4.175A pdb=" N UNK I2630 " --> pdb=" O UNK I2626 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N UNK I2631 " --> pdb=" O UNK I2627 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N UNK I2635 " --> pdb=" O UNK I2631 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N UNK I2636 " --> pdb=" O UNK I2632 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N UNK I2639 " --> pdb=" O UNK I2635 " (cutoff:3.500A) Processing helix chain 'I' and resid 2651 through 2666 removed outlier: 3.558A pdb=" N UNK I2662 " --> pdb=" O UNK I2658 " (cutoff:3.500A) Processing helix chain 'I' and resid 2681 through 2685 removed outlier: 3.826A pdb=" N UNK I2685 " --> pdb=" O UNK I2682 " (cutoff:3.500A) Processing helix chain 'I' and resid 2741 through 2745 removed outlier: 3.783A pdb=" N ASN I2744 " --> pdb=" O GLU I2741 " (cutoff:3.500A) Processing helix chain 'I' and resid 2748 through 2773 removed outlier: 3.589A pdb=" N ASP I2752 " --> pdb=" O PRO I2748 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N SER I2753 " --> pdb=" O GLU I2749 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N PHE I2754 " --> pdb=" O LYS I2750 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N PHE I2768 " --> pdb=" O GLU I2764 " (cutoff:3.500A) Processing helix chain 'I' and resid 2793 through 2797 removed outlier: 3.522A pdb=" N THR I2796 " --> pdb=" O PRO I2793 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N PHE I2797 " --> pdb=" O TYR I2794 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 2793 through 2797' Processing helix chain 'I' and resid 2809 through 2820 removed outlier: 3.714A pdb=" N ALA I2815 " --> pdb=" O GLU I2811 " (cutoff:3.500A) Processing helix chain 'I' and resid 2868 through 2895 removed outlier: 4.444A pdb=" N MET I2874 " --> pdb=" O GLU I2870 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N ALA I2875 " --> pdb=" O LEU I2871 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU I2880 " --> pdb=" O GLU I2876 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N TRP I2886 " --> pdb=" O TYR I2882 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLY I2887 " --> pdb=" O HIS I2883 " (cutoff:3.500A) Processing helix chain 'I' and resid 2907 through 2911 Processing helix chain 'I' and resid 2917 through 2932 removed outlier: 3.775A pdb=" N GLU I2921 " --> pdb=" O ALA I2917 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N MET I2932 " --> pdb=" O LYS I2928 " (cutoff:3.500A) Processing helix chain 'I' and resid 2950 through 2976 removed outlier: 3.906A pdb=" N UNK I2956 " --> pdb=" O UNK I2952 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N UNK I2968 " --> pdb=" O UNK I2964 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N UNK I2969 " --> pdb=" O UNK I2965 " (cutoff:3.500A) Processing helix chain 'I' and resid 2997 through 3015 removed outlier: 3.622A pdb=" N UNK I3002 " --> pdb=" O UNK I2998 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N UNK I3004 " --> pdb=" O UNK I3000 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N UNK I3006 " --> pdb=" O UNK I3002 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N UNK I3009 " --> pdb=" O UNK I3005 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N UNK I3010 " --> pdb=" O UNK I3006 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N UNK I3015 " --> pdb=" O UNK I3011 " (cutoff:3.500A) Processing helix chain 'I' and resid 3017 through 3022 Processing helix chain 'I' and resid 3024 through 3041 removed outlier: 4.120A pdb=" N UNK I3028 " --> pdb=" O UNK I3024 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N UNK I3032 " --> pdb=" O UNK I3028 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N UNK I3040 " --> pdb=" O UNK I3036 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N UNK I3041 " --> pdb=" O UNK I3037 " (cutoff:3.500A) Processing helix chain 'I' and resid 3050 through 3058 removed outlier: 3.942A pdb=" N UNK I3056 " --> pdb=" O UNK I3052 " (cutoff:3.500A) Processing helix chain 'I' and resid 3058 through 3063 removed outlier: 4.262A pdb=" N UNK I3062 " --> pdb=" O UNK I3058 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N UNK I3063 " --> pdb=" O UNK I3059 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 3058 through 3063' Processing helix chain 'I' and resid 3141 through 3146 Processing helix chain 'I' and resid 3146 through 3162 removed outlier: 3.958A pdb=" N UNK I3154 " --> pdb=" O UNK I3150 " (cutoff:3.500A) Processing helix chain 'I' and resid 3175 through 3187 Processing helix chain 'I' and resid 3188 through 3190 No H-bonds generated for 'chain 'I' and resid 3188 through 3190' Processing helix chain 'I' and resid 3198 through 3212 removed outlier: 3.838A pdb=" N UNK I3205 " --> pdb=" O UNK I3201 " (cutoff:3.500A) Processing helix chain 'I' and resid 3224 through 3230 removed outlier: 3.843A pdb=" N UNK I3228 " --> pdb=" O UNK I3224 " (cutoff:3.500A) Processing helix chain 'I' and resid 3249 through 3254 Processing helix chain 'I' and resid 3271 through 3285 removed outlier: 4.199A pdb=" N UNK I3282 " --> pdb=" O UNK I3278 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N UNK I3283 " --> pdb=" O UNK I3279 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N UNK I3284 " --> pdb=" O UNK I3280 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N UNK I3285 " --> pdb=" O UNK I3281 " (cutoff:3.500A) Processing helix chain 'I' and resid 3305 through 3310 Processing helix chain 'I' and resid 3315 through 3331 removed outlier: 3.875A pdb=" N UNK I3319 " --> pdb=" O UNK I3315 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N UNK I3322 " --> pdb=" O UNK I3318 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N UNK I3323 " --> pdb=" O UNK I3319 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N UNK I3324 " --> pdb=" O UNK I3320 " (cutoff:3.500A) Processing helix chain 'I' and resid 3342 through 3346 removed outlier: 4.116A pdb=" N UNK I3345 " --> pdb=" O UNK I3342 " (cutoff:3.500A) Processing helix chain 'I' and resid 3350 through 3354 Processing helix chain 'I' and resid 3361 through 3388 Processing helix chain 'I' and resid 3399 through 3407 removed outlier: 3.574A pdb=" N UNK I3405 " --> pdb=" O UNK I3401 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N UNK I3407 " --> pdb=" O UNK I3403 " (cutoff:3.500A) Processing helix chain 'I' and resid 3407 through 3425 removed outlier: 3.507A pdb=" N UNK I3412 " --> pdb=" O UNK I3408 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N UNK I3413 " --> pdb=" O UNK I3409 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N UNK I3416 " --> pdb=" O UNK I3412 " (cutoff:3.500A) removed outlier: 4.221A pdb=" N UNK I3417 " --> pdb=" O UNK I3413 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N UNK I3420 " --> pdb=" O UNK I3416 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N UNK I3421 " --> pdb=" O UNK I3417 " (cutoff:3.500A) Processing helix chain 'I' and resid 3425 through 3431 removed outlier: 3.567A pdb=" N UNK I3429 " --> pdb=" O UNK I3425 " (cutoff:3.500A) Processing helix chain 'I' and resid 3437 through 3443 Processing helix chain 'I' and resid 3445 through 3450 Processing helix chain 'I' and resid 3461 through 3468 Processing helix chain 'I' and resid 3513 through 3517 removed outlier: 3.559A pdb=" N UNK I3516 " --> pdb=" O UNK I3513 " (cutoff:3.500A) Processing helix chain 'I' and resid 3522 through 3527 Processing helix chain 'I' and resid 3541 through 3546 Processing helix chain 'I' and resid 3551 through 3560 Processing helix chain 'I' and resid 3574 through 3583 removed outlier: 4.171A pdb=" N UNK I3580 " --> pdb=" O UNK I3576 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N UNK I3583 " --> pdb=" O UNK I3579 " (cutoff:3.500A) Processing helix chain 'I' and resid 3588 through 3608 removed outlier: 3.733A pdb=" N UNK I3592 " --> pdb=" O UNK I3588 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N UNK I3596 " --> pdb=" O UNK I3592 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N UNK I3598 " --> pdb=" O UNK I3594 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N UNK I3600 " --> pdb=" O UNK I3596 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N UNK I3601 " --> pdb=" O UNK I3597 " (cutoff:3.500A) Processing helix chain 'I' and resid 3645 through 3656 removed outlier: 3.582A pdb=" N ASN I3651 " --> pdb=" O HIS I3647 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N MET I3652 " --> pdb=" O ARG I3648 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N GLU I3655 " --> pdb=" O ASN I3651 " (cutoff:3.500A) Processing helix chain 'I' and resid 3671 through 3680 removed outlier: 3.789A pdb=" N ASP I3676 " --> pdb=" O ARG I3672 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N LEU I3677 " --> pdb=" O MET I3673 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N SER I3678 " --> pdb=" O ILE I3674 " (cutoff:3.500A) Processing helix chain 'I' and resid 3681 through 3687 removed outlier: 6.647A pdb=" N GLU I3684 " --> pdb=" O GLY I3681 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N GLU I3685 " --> pdb=" O GLU I3682 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N GLU I3687 " --> pdb=" O GLU I3684 " (cutoff:3.500A) Processing helix chain 'I' and resid 3696 through 3711 removed outlier: 3.529A pdb=" N LEU I3701 " --> pdb=" O PRO I3697 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N LEU I3710 " --> pdb=" O SER I3706 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N THR I3711 " --> pdb=" O ARG I3707 " (cutoff:3.500A) Processing helix chain 'I' and resid 3719 through 3738 removed outlier: 3.553A pdb=" N MET I3723 " --> pdb=" O ASP I3719 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ALA I3724 " --> pdb=" O TYR I3720 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N TYR I3725 " --> pdb=" O LEU I3721 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N CYS I3733 " --> pdb=" O MET I3729 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N HIS I3734 " --> pdb=" O ALA I3730 " (cutoff:3.500A) removed outlier: 4.529A pdb=" N GLU I3736 " --> pdb=" O SER I3732 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N GLU I3737 " --> pdb=" O CYS I3733 " (cutoff:3.500A) Processing helix chain 'I' and resid 3752 through 3770 removed outlier: 3.784A pdb=" N LYS I3760 " --> pdb=" O LYS I3756 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N TYR I3765 " --> pdb=" O GLN I3761 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N GLN I3766 " --> pdb=" O ARG I3762 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N GLN I3767 " --> pdb=" O LEU I3763 " (cutoff:3.500A) Processing helix chain 'I' and resid 3771 through 3784 removed outlier: 4.065A pdb=" N GLU I3777 " --> pdb=" O ARG I3773 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N MET I3778 " --> pdb=" O GLY I3774 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N VAL I3779 " --> pdb=" O ALA I3775 " (cutoff:3.500A) removed outlier: 4.283A pdb=" N LEU I3780 " --> pdb=" O ALA I3776 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ILE I3783 " --> pdb=" O VAL I3779 " (cutoff:3.500A) Processing helix chain 'I' and resid 3791 through 3805 removed outlier: 3.885A pdb=" N LYS I3799 " --> pdb=" O SER I3795 " (cutoff:3.500A) removed outlier: 4.336A pdb=" N LEU I3800 " --> pdb=" O SER I3796 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N SER I3803 " --> pdb=" O LYS I3799 " (cutoff:3.500A) Processing helix chain 'I' and resid 3809 through 3824 removed outlier: 3.516A pdb=" N LEU I3820 " --> pdb=" O MET I3816 " (cutoff:3.500A) Processing helix chain 'I' and resid 3828 through 3838 Processing helix chain 'I' and resid 3843 through 3854 removed outlier: 3.938A pdb=" N LYS I3852 " --> pdb=" O GLU I3848 " (cutoff:3.500A) Processing helix chain 'I' and resid 3855 through 3857 No H-bonds generated for 'chain 'I' and resid 3855 through 3857' Processing helix chain 'I' and resid 3880 through 3892 removed outlier: 3.525A pdb=" N PHE I3885 " --> pdb=" O THR I3881 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N CYS I3892 " --> pdb=" O LEU I3888 " (cutoff:3.500A) Processing helix chain 'I' and resid 3898 through 3903 Processing helix chain 'I' and resid 3914 through 3937 removed outlier: 3.688A pdb=" N CYS I3918 " --> pdb=" O ASN I3914 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N SER I3929 " --> pdb=" O ARG I3925 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N PHE I3933 " --> pdb=" O SER I3929 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N TYR I3934 " --> pdb=" O ILE I3930 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N TRP I3935 " --> pdb=" O SER I3931 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N TYR I3936 " --> pdb=" O ASP I3932 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N TYR I3937 " --> pdb=" O PHE I3933 " (cutoff:3.500A) Processing helix chain 'I' and resid 3944 through 3967 removed outlier: 3.699A pdb=" N LYS I3953 " --> pdb=" O ARG I3949 " (cutoff:3.500A) removed outlier: 4.410A pdb=" N ALA I3954 " --> pdb=" O ASN I3950 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N GLN I3960 " --> pdb=" O SER I3956 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU I3967 " --> pdb=" O ASN I3963 " (cutoff:3.500A) Processing helix chain 'I' and resid 3973 through 3983 removed outlier: 3.686A pdb=" N ALA I3981 " --> pdb=" O GLN I3977 " (cutoff:3.500A) Processing helix chain 'I' and resid 3984 through 3996 removed outlier: 3.637A pdb=" N VAL I3990 " --> pdb=" O TRP I3986 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N GLY I3991 " --> pdb=" O ASP I3987 " (cutoff:3.500A) removed outlier: 4.796A pdb=" N PHE I3992 " --> pdb=" O ALA I3988 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N LEU I3993 " --> pdb=" O VAL I3989 " (cutoff:3.500A) Processing helix chain 'I' and resid 3998 through 4003 Processing helix chain 'I' and resid 4004 through 4006 No H-bonds generated for 'chain 'I' and resid 4004 through 4006' Processing helix chain 'I' and resid 4009 through 4030 removed outlier: 3.692A pdb=" N ASP I4018 " --> pdb=" O LYS I4014 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N MET I4026 " --> pdb=" O ASP I4022 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N LEU I4027 " --> pdb=" O MET I4023 " (cutoff:3.500A) Processing helix chain 'I' and resid 4040 through 4051 removed outlier: 3.626A pdb=" N ASP I4046 " --> pdb=" O ARG I4042 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N LEU I4048 " --> pdb=" O MET I4044 " (cutoff:3.500A) Processing helix chain 'I' and resid 4051 through 4072 removed outlier: 3.586A pdb=" N ILE I4058 " --> pdb=" O ASN I4054 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N PHE I4065 " --> pdb=" O PHE I4061 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LYS I4069 " --> pdb=" O PHE I4065 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ASP I4070 " --> pdb=" O LEU I4066 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N VAL I4072 " --> pdb=" O LEU I4068 " (cutoff:3.500A) Processing helix chain 'I' and resid 4074 through 4081 removed outlier: 3.700A pdb=" N GLN I4078 " --> pdb=" O SER I4074 " (cutoff:3.500A) removed outlier: 4.530A pdb=" N TYR I4080 " --> pdb=" O ALA I4076 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N VAL I4081 " --> pdb=" O PHE I4077 " (cutoff:3.500A) Processing helix chain 'I' and resid 4090 through 4100 removed outlier: 3.888A pdb=" N ASP I4098 " --> pdb=" O GLN I4094 " (cutoff:3.500A) Processing helix chain 'I' and resid 4104 through 4115 removed outlier: 3.597A pdb=" N SER I4113 " --> pdb=" O GLN I4109 " (cutoff:3.500A) Processing helix chain 'I' and resid 4124 through 4132 removed outlier: 4.230A pdb=" N ASN I4130 " --> pdb=" O GLU I4126 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ARG I4131 " --> pdb=" O GLU I4127 " (cutoff:3.500A) removed outlier: 4.401A pdb=" N PHE I4132 " --> pdb=" O PHE I4128 " (cutoff:3.500A) Processing helix chain 'I' and resid 4132 through 4152 removed outlier: 4.121A pdb=" N ASP I4138 " --> pdb=" O GLU I4134 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N ILE I4139 " --> pdb=" O PRO I4135 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N PHE I4141 " --> pdb=" O ARG I4137 " (cutoff:3.500A) removed outlier: 4.468A pdb=" N ASN I4142 " --> pdb=" O ASP I4138 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N VAL I4143 " --> pdb=" O ILE I4139 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LEU I4146 " --> pdb=" O ASN I4142 " (cutoff:3.500A) Processing helix chain 'I' and resid 4157 through 4167 removed outlier: 3.500A pdb=" N PHE I4163 " --> pdb=" O ARG I4159 " (cutoff:3.500A) Processing helix chain 'I' and resid 4169 through 4174 removed outlier: 3.691A pdb=" N TYR I4173 " --> pdb=" O SER I4169 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N PHE I4174 " --> pdb=" O ILE I4170 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 4169 through 4174' Processing helix chain 'I' and resid 4199 through 4206 removed outlier: 3.774A pdb=" N ALA I4203 " --> pdb=" O GLU I4199 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N GLU I4206 " --> pdb=" O ARG I4202 " (cutoff:3.500A) Processing helix chain 'I' and resid 4207 through 4224 removed outlier: 3.784A pdb=" N SER I4213 " --> pdb=" O GLN I4209 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N VAL I4222 " --> pdb=" O ILE I4218 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ASN I4223 " --> pdb=" O PHE I4219 " (cutoff:3.500A) Processing helix chain 'I' and resid 4228 through 4250 removed outlier: 3.745A pdb=" N PHE I4234 " --> pdb=" O LYS I4230 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N PHE I4243 " --> pdb=" O GLU I4239 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N ALA I4249 " --> pdb=" O MET I4245 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N GLN I4250 " --> pdb=" O GLN I4246 " (cutoff:3.500A) Processing helix chain 'I' and resid 4321 through 4337 removed outlier: 3.696A pdb=" N UNK I4327 " --> pdb=" O UNK I4323 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N UNK I4332 " --> pdb=" O UNK I4328 " (cutoff:3.500A) Processing helix chain 'I' and resid 4543 through 4558 removed outlier: 3.814A pdb=" N TYR I4554 " --> pdb=" O LYS I4550 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N ASN I4558 " --> pdb=" O TYR I4554 " (cutoff:3.500A) Processing helix chain 'I' and resid 4558 through 4576 removed outlier: 3.551A pdb=" N ALA I4566 " --> pdb=" O LEU I4562 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N PHE I4571 " --> pdb=" O LEU I4567 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N ALA I4572 " --> pdb=" O PHE I4568 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ASN I4574 " --> pdb=" O ALA I4570 " (cutoff:3.500A) Processing helix chain 'I' and resid 4577 through 4580 removed outlier: 3.783A pdb=" N TYR I4580 " --> pdb=" O LEU I4577 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 4577 through 4580' Processing helix chain 'I' and resid 4643 through 4663 removed outlier: 3.570A pdb=" N LEU I4648 " --> pdb=" O TRP I4644 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N LEU I4649 " --> pdb=" O CYS I4645 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N CYS I4657 " --> pdb=" O VAL I4653 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ILE I4658 " --> pdb=" O ALA I4654 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N ILE I4659 " --> pdb=" O PHE I4655 " (cutoff:3.500A) Processing helix chain 'I' and resid 4665 through 4683 removed outlier: 3.633A pdb=" N ALA I4678 " --> pdb=" O GLU I4674 " (cutoff:3.500A) Processing helix chain 'I' and resid 4697 through 4702 Processing helix chain 'I' and resid 4703 through 4705 No H-bonds generated for 'chain 'I' and resid 4703 through 4705' Processing helix chain 'I' and resid 4710 through 4714 removed outlier: 3.840A pdb=" N SER I4713 " --> pdb=" O SER I4710 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N ASN I4714 " --> pdb=" O PHE I4711 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 4710 through 4714' Processing helix chain 'I' and resid 4719 through 4728 removed outlier: 3.628A pdb=" N LYS I4723 " --> pdb=" O PHE I4719 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N LEU I4725 " --> pdb=" O LYS I4721 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N ASP I4726 " --> pdb=" O ARG I4722 " (cutoff:3.500A) Processing helix chain 'I' and resid 4733 through 4741 Processing helix chain 'I' and resid 4751 through 4755 removed outlier: 3.975A pdb=" N GLU I4755 " --> pdb=" O ALA I4752 " (cutoff:3.500A) Processing helix chain 'I' and resid 4772 through 4784 Processing helix chain 'I' and resid 4786 through 4801 removed outlier: 3.554A pdb=" N SER I4799 " --> pdb=" O TYR I4795 " (cutoff:3.500A) Processing helix chain 'I' and resid 4802 through 4804 No H-bonds generated for 'chain 'I' and resid 4802 through 4804' Processing helix chain 'I' and resid 4810 through 4814 Processing helix chain 'I' and resid 4815 through 4820 removed outlier: 3.976A pdb=" N VAL I4820 " --> pdb=" O ILE I4816 " (cutoff:3.500A) Processing helix chain 'I' and resid 4820 through 4833 removed outlier: 3.688A pdb=" N ILE I4826 " --> pdb=" O THR I4822 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N VAL I4830 " --> pdb=" O ILE I4826 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N THR I4831 " --> pdb=" O LEU I4827 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N ASN I4833 " --> pdb=" O SER I4829 " (cutoff:3.500A) Processing helix chain 'I' and resid 4833 through 4858 removed outlier: 4.317A pdb=" N MET I4839 " --> pdb=" O LYS I4835 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N THR I4840 " --> pdb=" O GLN I4836 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VAL I4848 " --> pdb=" O LEU I4844 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N VAL I4853 " --> pdb=" O TYR I4849 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N VAL I4854 " --> pdb=" O LEU I4850 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N ALA I4855 " --> pdb=" O TYR I4851 " (cutoff:3.500A) Processing helix chain 'I' and resid 4859 through 4863 removed outlier: 4.170A pdb=" N TYR I4863 " --> pdb=" O ARG I4860 " (cutoff:3.500A) Processing helix chain 'I' and resid 4878 through 4890 removed outlier: 3.535A pdb=" N CYS I4882 " --> pdb=" O ASP I4878 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N MET I4887 " --> pdb=" O TYR I4883 " (cutoff:3.500A) Processing helix chain 'I' and resid 4909 through 4925 removed outlier: 3.781A pdb=" N ARG I4913 " --> pdb=" O TYR I4909 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N VAL I4914 " --> pdb=" O GLU I4910 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N ILE I4918 " --> pdb=" O VAL I4914 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N PHE I4923 " --> pdb=" O THR I4919 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ILE I4925 " --> pdb=" O PHE I4921 " (cutoff:3.500A) Processing helix chain 'I' and resid 4927 through 4953 removed outlier: 3.748A pdb=" N ILE I4936 " --> pdb=" O ILE I4932 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VAL I4950 " --> pdb=" O GLN I4946 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N LYS I4951 " --> pdb=" O GLN I4947 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N GLU I4952 " --> pdb=" O GLU I4948 " (cutoff:3.500A) Processing helix chain 'I' and resid 4964 through 4969 removed outlier: 4.070A pdb=" N PHE I4968 " --> pdb=" O GLY I4964 " (cutoff:3.500A) Processing helix chain 'I' and resid 4973 through 4981 removed outlier: 3.544A pdb=" N LEU I4980 " --> pdb=" O GLU I4976 " (cutoff:3.500A) Processing helix chain 'I' and resid 4986 through 4998 removed outlier: 3.683A pdb=" N PHE I4990 " --> pdb=" O ALA I4986 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ILE I4996 " --> pdb=" O LEU I4992 " (cutoff:3.500A) Processing helix chain 'I' and resid 5006 through 5017 removed outlier: 3.597A pdb=" N GLN I5015 " --> pdb=" O TRP I5011 " (cutoff:3.500A) Processing helix chain 'G' and resid 61 through 65 removed outlier: 4.107A pdb=" N ILE G 64 " --> pdb=" O ASP G 61 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N CYS G 65 " --> pdb=" O LEU G 62 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 61 through 65' Processing helix chain 'G' and resid 74 through 82 Processing helix chain 'G' and resid 251 through 255 removed outlier: 3.620A pdb=" N THR G 254 " --> pdb=" O ALA G 251 " (cutoff:3.500A) Processing helix chain 'G' and resid 395 through 419 removed outlier: 4.004A pdb=" N GLN G 399 " --> pdb=" O GLN G 395 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ARG G 402 " --> pdb=" O SER G 398 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ILE G 404 " --> pdb=" O ALA G 400 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N GLN G 413 " --> pdb=" O GLY G 409 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N LYS G 416 " --> pdb=" O ASN G 412 " (cutoff:3.500A) removed outlier: 4.357A pdb=" N GLY G 417 " --> pdb=" O GLN G 413 " (cutoff:3.500A) Processing helix chain 'G' and resid 438 through 450 removed outlier: 3.506A pdb=" N GLN G 446 " --> pdb=" O ILE G 442 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N GLY G 450 " --> pdb=" O GLN G 446 " (cutoff:3.500A) Processing helix chain 'G' and resid 451 through 453 No H-bonds generated for 'chain 'G' and resid 451 through 453' Processing helix chain 'G' and resid 460 through 477 removed outlier: 3.523A pdb=" N SER G 466 " --> pdb=" O GLU G 462 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N ARG G 474 " --> pdb=" O SER G 470 " (cutoff:3.500A) Processing helix chain 'G' and resid 484 through 493 Processing helix chain 'G' and resid 514 through 529 removed outlier: 3.669A pdb=" N ILE G 518 " --> pdb=" O SER G 514 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N VAL G 519 " --> pdb=" O TRP G 515 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N TYR G 523 " --> pdb=" O VAL G 519 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LEU G 529 " --> pdb=" O LEU G 525 " (cutoff:3.500A) Processing helix chain 'G' and resid 536 through 541 removed outlier: 3.711A pdb=" N PHE G 540 " --> pdb=" O CYS G 537 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N SER G 541 " --> pdb=" O ALA G 538 " (cutoff:3.500A) Processing helix chain 'G' and resid 543 through 551 removed outlier: 3.759A pdb=" N VAL G 548 " --> pdb=" O LEU G 544 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N SER G 549 " --> pdb=" O ASP G 545 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N LYS G 550 " --> pdb=" O TRP G 546 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N LEU G 551 " --> pdb=" O VAL G 547 " (cutoff:3.500A) Processing helix chain 'G' and resid 559 through 568 removed outlier: 3.670A pdb=" N TYR G 565 " --> pdb=" O LEU G 561 " (cutoff:3.500A) Processing helix chain 'G' and resid 573 through 577 removed outlier: 3.506A pdb=" N ILE G 577 " --> pdb=" O VAL G 574 " (cutoff:3.500A) Processing helix chain 'G' and resid 580 through 593 removed outlier: 3.554A pdb=" N LYS G 584 " --> pdb=" O GLU G 580 " (cutoff:3.500A) Processing helix chain 'G' and resid 597 through 608 removed outlier: 3.860A pdb=" N LEU G 603 " --> pdb=" O VAL G 599 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N CYS G 607 " --> pdb=" O LEU G 603 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N VAL G 608 " --> pdb=" O CYS G 604 " (cutoff:3.500A) Processing helix chain 'G' and resid 614 through 625 removed outlier: 4.113A pdb=" N GLN G 618 " --> pdb=" O VAL G 614 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N ASP G 619 " --> pdb=" O ARG G 615 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N THR G 622 " --> pdb=" O GLN G 618 " (cutoff:3.500A) Processing helix chain 'G' and resid 864 through 888 removed outlier: 3.685A pdb=" N ILE G 870 " --> pdb=" O HIS G 866 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N GLU G 872 " --> pdb=" O GLU G 868 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N LYS G 873 " --> pdb=" O ARG G 869 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ASN G 877 " --> pdb=" O LYS G 873 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ARG G 886 " --> pdb=" O TRP G 882 " (cutoff:3.500A) Processing helix chain 'G' and resid 914 through 932 removed outlier: 3.929A pdb=" N ASN G 919 " --> pdb=" O GLU G 915 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N THR G 928 " --> pdb=" O MET G 924 " (cutoff:3.500A) Processing helix chain 'G' and resid 980 through 1001 removed outlier: 4.074A pdb=" N LEU G 984 " --> pdb=" O ALA G 980 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N ASP G 986 " --> pdb=" O THR G 982 " (cutoff:3.500A) Processing helix chain 'G' and resid 1028 through 1039 removed outlier: 3.526A pdb=" N LEU G1039 " --> pdb=" O ASN G1035 " (cutoff:3.500A) Processing helix chain 'G' and resid 1042 through 1049 removed outlier: 3.676A pdb=" N LEU G1046 " --> pdb=" O ALA G1042 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N GLY G1048 " --> pdb=" O ARG G1044 " (cutoff:3.500A) Processing helix chain 'G' and resid 1078 through 1082 Processing helix chain 'G' and resid 1623 through 1627 removed outlier: 3.546A pdb=" N ALA G1627 " --> pdb=" O ARG G1623 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 1623 through 1627' Processing helix chain 'G' and resid 1652 through 1657 removed outlier: 3.543A pdb=" N ARG G1656 " --> pdb=" O GLU G1652 " (cutoff:3.500A) Processing helix chain 'G' and resid 1658 through 1674 removed outlier: 3.587A pdb=" N HIS G1665 " --> pdb=" O ARG G1661 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N TYR G1670 " --> pdb=" O THR G1666 " (cutoff:3.500A) removed outlier: 4.597A pdb=" N ARG G1671 " --> pdb=" O LEU G1667 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ALA G1672 " --> pdb=" O ARG G1668 " (cutoff:3.500A) Processing helix chain 'G' and resid 1678 through 1683 Processing helix chain 'G' and resid 1692 through 1700 removed outlier: 3.607A pdb=" N ALA G1697 " --> pdb=" O GLN G1693 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LEU G1698 " --> pdb=" O LEU G1694 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N GLU G1699 " --> pdb=" O LEU G1695 " (cutoff:3.500A) Processing helix chain 'G' and resid 1709 through 1712 removed outlier: 3.758A pdb=" N TYR G1712 " --> pdb=" O ALA G1709 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 1709 through 1712' Processing helix chain 'G' and resid 1713 through 1718 Processing helix chain 'G' and resid 1720 through 1729 removed outlier: 4.723A pdb=" N SER G1726 " --> pdb=" O SER G1722 " (cutoff:3.500A) Processing helix chain 'G' and resid 1739 through 1744 Processing helix chain 'G' and resid 1803 through 1824 removed outlier: 3.549A pdb=" N ASP G1809 " --> pdb=" O GLU G1805 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N MET G1814 " --> pdb=" O LYS G1810 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N LEU G1815 " --> pdb=" O ALA G1811 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N VAL G1819 " --> pdb=" O LEU G1815 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ARG G1820 " --> pdb=" O GLY G1816 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N GLN G1824 " --> pdb=" O ARG G1820 " (cutoff:3.500A) Processing helix chain 'G' and resid 1833 through 1838 Processing helix chain 'G' and resid 1840 through 1851 Processing helix chain 'G' and resid 1855 through 1863 Processing helix chain 'G' and resid 1866 through 1871 Processing helix chain 'G' and resid 1933 through 1979 removed outlier: 4.344A pdb=" N LEU G1937 " --> pdb=" O GLU G1933 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N GLN G1938 " --> pdb=" O SER G1934 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ASP G1948 " --> pdb=" O GLU G1944 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N GLU G1950 " --> pdb=" O PHE G1946 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLU G1963 " --> pdb=" O ALA G1959 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ARG G1964 " --> pdb=" O ALA G1960 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N VAL G1966 " --> pdb=" O ALA G1962 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N LYS G1968 " --> pdb=" O ARG G1964 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N LEU G1979 " --> pdb=" O SER G1975 " (cutoff:3.500A) Processing helix chain 'G' and resid 1989 through 1994 removed outlier: 3.849A pdb=" N ARG G1994 " --> pdb=" O GLU G1990 " (cutoff:3.500A) Processing helix chain 'G' and resid 1994 through 1999 removed outlier: 3.977A pdb=" N PHE G1998 " --> pdb=" O ARG G1994 " (cutoff:3.500A) Processing helix chain 'G' and resid 2001 through 2014 removed outlier: 3.795A pdb=" N ILE G2006 " --> pdb=" O PRO G2002 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N HIS G2011 " --> pdb=" O ASN G2007 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N PHE G2012 " --> pdb=" O MET G2008 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N LYS G2013 " --> pdb=" O LEU G2009 " (cutoff:3.500A) Processing helix chain 'G' and resid 2028 through 2042 removed outlier: 3.647A pdb=" N LEU G2039 " --> pdb=" O HIS G2035 " (cutoff:3.500A) Processing helix chain 'G' and resid 2093 through 2108 removed outlier: 4.128A pdb=" N VAL G2103 " --> pdb=" O SER G2099 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ALA G2106 " --> pdb=" O VAL G2102 " (cutoff:3.500A) Processing helix chain 'G' and resid 2113 through 2129 removed outlier: 3.851A pdb=" N VAL G2117 " --> pdb=" O SER G2113 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N SER G2122 " --> pdb=" O ARG G2118 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N ARG G2126 " --> pdb=" O SER G2122 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N TYR G2128 " --> pdb=" O LEU G2124 " (cutoff:3.500A) Processing helix chain 'G' and resid 2129 through 2138 Processing helix chain 'G' and resid 2149 through 2165 removed outlier: 3.518A pdb=" N SER G2154 " --> pdb=" O GLU G2150 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N CYS G2158 " --> pdb=" O SER G2154 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLY G2160 " --> pdb=" O LEU G2156 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLN G2161 " --> pdb=" O GLU G2157 " (cutoff:3.500A) Processing helix chain 'G' and resid 2171 through 2187 removed outlier: 3.507A pdb=" N LEU G2177 " --> pdb=" O GLN G2173 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N MET G2178 " --> pdb=" O GLU G2174 " (cutoff:3.500A) Processing helix chain 'G' and resid 2194 through 2202 removed outlier: 4.212A pdb=" N MET G2198 " --> pdb=" O HIS G2194 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ARG G2199 " --> pdb=" O PRO G2195 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ALA G2200 " --> pdb=" O ASN G2196 " (cutoff:3.500A) Processing helix chain 'G' and resid 2202 through 2216 removed outlier: 3.694A pdb=" N VAL G2207 " --> pdb=" O MET G2203 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N ASN G2213 " --> pdb=" O GLU G2209 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N VAL G2214 " --> pdb=" O VAL G2210 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N LEU G2215 " --> pdb=" O MET G2211 " (cutoff:3.500A) Processing helix chain 'G' and resid 2228 through 2242 removed outlier: 3.654A pdb=" N CYS G2237 " --> pdb=" O CYS G2233 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N TYR G2238 " --> pdb=" O ARG G2234 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N PHE G2239 " --> pdb=" O PHE G2235 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ILE G2242 " --> pdb=" O TYR G2238 " (cutoff:3.500A) Processing helix chain 'G' and resid 2245 through 2252 removed outlier: 3.733A pdb=" N SER G2249 " --> pdb=" O GLN G2245 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N MET G2250 " --> pdb=" O ASN G2246 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ASP G2252 " --> pdb=" O ARG G2248 " (cutoff:3.500A) Processing helix chain 'G' and resid 2253 through 2262 removed outlier: 3.514A pdb=" N GLU G2259 " --> pdb=" O SER G2255 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N ASN G2260 " --> pdb=" O TYR G2256 " (cutoff:3.500A) Processing helix chain 'G' and resid 2271 through 2279 removed outlier: 3.755A pdb=" N ALA G2276 " --> pdb=" O PRO G2272 " (cutoff:3.500A) Processing helix chain 'G' and resid 2294 through 2306 removed outlier: 3.611A pdb=" N VAL G2299 " --> pdb=" O LEU G2295 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N SER G2300 " --> pdb=" O GLU G2296 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N GLY G2304 " --> pdb=" O SER G2300 " (cutoff:3.500A) Processing helix chain 'G' and resid 2310 through 2315 Processing helix chain 'G' and resid 2326 through 2331 Processing helix chain 'G' and resid 2335 through 2339 removed outlier: 3.623A pdb=" N ALA G2338 " --> pdb=" O LEU G2335 " (cutoff:3.500A) Processing helix chain 'G' and resid 2346 through 2358 removed outlier: 3.509A pdb=" N ALA G2350 " --> pdb=" O VAL G2346 " (cutoff:3.500A) removed outlier: 5.077A pdb=" N VAL G2352 " --> pdb=" O GLU G2348 " (cutoff:3.500A) removed outlier: 5.017A pdb=" N VAL G2353 " --> pdb=" O ASN G2349 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N LEU G2356 " --> pdb=" O VAL G2352 " (cutoff:3.500A) Processing helix chain 'G' and resid 2360 through 2364 Processing helix chain 'G' and resid 2375 through 2389 removed outlier: 3.506A pdb=" N ILE G2380 " --> pdb=" O LEU G2376 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N ARG G2385 " --> pdb=" O GLU G2381 " (cutoff:3.500A) Processing helix chain 'G' and resid 2390 through 2393 removed outlier: 3.827A pdb=" N ASP G2393 " --> pdb=" O PRO G2390 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 2390 through 2393' Processing helix chain 'G' and resid 2418 through 2436 removed outlier: 3.716A pdb=" N PHE G2425 " --> pdb=" O ALA G2421 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N LEU G2433 " --> pdb=" O LEU G2429 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ARG G2435 " --> pdb=" O ASP G2431 " (cutoff:3.500A) Processing helix chain 'G' and resid 2449 through 2461 removed outlier: 4.013A pdb=" N ILE G2453 " --> pdb=" O GLU G2449 " (cutoff:3.500A) Processing helix chain 'G' and resid 2464 through 2471 removed outlier: 3.514A pdb=" N GLY G2468 " --> pdb=" O ASP G2464 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ILE G2469 " --> pdb=" O ASP G2465 " (cutoff:3.500A) Processing helix chain 'G' and resid 2499 through 2501 No H-bonds generated for 'chain 'G' and resid 2499 through 2501' Processing helix chain 'G' and resid 2502 through 2507 removed outlier: 4.041A pdb=" N UNK G2506 " --> pdb=" O UNK G2502 " (cutoff:3.500A) Processing helix chain 'G' and resid 2516 through 2522 Processing helix chain 'G' and resid 2524 through 2530 Processing helix chain 'G' and resid 2542 through 2548 removed outlier: 3.620A pdb=" N UNK G2546 " --> pdb=" O UNK G2542 " (cutoff:3.500A) Processing helix chain 'G' and resid 2551 through 2557 removed outlier: 3.631A pdb=" N UNK G2555 " --> pdb=" O UNK G2551 " (cutoff:3.500A) Processing helix chain 'G' and resid 2567 through 2581 Processing helix chain 'G' and resid 2587 through 2600 Processing helix chain 'G' and resid 2610 through 2618 removed outlier: 4.107A pdb=" N UNK G2618 " --> pdb=" O UNK G2614 " (cutoff:3.500A) Processing helix chain 'G' and resid 2626 through 2641 removed outlier: 4.175A pdb=" N UNK G2630 " --> pdb=" O UNK G2626 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N UNK G2631 " --> pdb=" O UNK G2627 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N UNK G2635 " --> pdb=" O UNK G2631 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N UNK G2636 " --> pdb=" O UNK G2632 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N UNK G2639 " --> pdb=" O UNK G2635 " (cutoff:3.500A) Processing helix chain 'G' and resid 2651 through 2666 removed outlier: 3.558A pdb=" N UNK G2662 " --> pdb=" O UNK G2658 " (cutoff:3.500A) Processing helix chain 'G' and resid 2681 through 2685 removed outlier: 3.827A pdb=" N UNK G2685 " --> pdb=" O UNK G2682 " (cutoff:3.500A) Processing helix chain 'G' and resid 2741 through 2745 removed outlier: 3.783A pdb=" N ASN G2744 " --> pdb=" O GLU G2741 " (cutoff:3.500A) Processing helix chain 'G' and resid 2748 through 2773 removed outlier: 3.589A pdb=" N ASP G2752 " --> pdb=" O PRO G2748 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N SER G2753 " --> pdb=" O GLU G2749 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N PHE G2754 " --> pdb=" O LYS G2750 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N PHE G2768 " --> pdb=" O GLU G2764 " (cutoff:3.500A) Processing helix chain 'G' and resid 2793 through 2797 removed outlier: 3.522A pdb=" N THR G2796 " --> pdb=" O PRO G2793 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N PHE G2797 " --> pdb=" O TYR G2794 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 2793 through 2797' Processing helix chain 'G' and resid 2809 through 2820 removed outlier: 3.715A pdb=" N ALA G2815 " --> pdb=" O GLU G2811 " (cutoff:3.500A) Processing helix chain 'G' and resid 2868 through 2895 removed outlier: 4.443A pdb=" N MET G2874 " --> pdb=" O GLU G2870 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N ALA G2875 " --> pdb=" O LEU G2871 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N GLU G2880 " --> pdb=" O GLU G2876 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N TRP G2886 " --> pdb=" O TYR G2882 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N GLY G2887 " --> pdb=" O HIS G2883 " (cutoff:3.500A) Processing helix chain 'G' and resid 2907 through 2911 Processing helix chain 'G' and resid 2917 through 2932 removed outlier: 3.775A pdb=" N GLU G2921 " --> pdb=" O ALA G2917 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N MET G2932 " --> pdb=" O LYS G2928 " (cutoff:3.500A) Processing helix chain 'G' and resid 2950 through 2976 removed outlier: 3.906A pdb=" N UNK G2956 " --> pdb=" O UNK G2952 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N UNK G2968 " --> pdb=" O UNK G2964 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N UNK G2969 " --> pdb=" O UNK G2965 " (cutoff:3.500A) Processing helix chain 'G' and resid 2997 through 3015 removed outlier: 3.622A pdb=" N UNK G3002 " --> pdb=" O UNK G2998 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N UNK G3004 " --> pdb=" O UNK G3000 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N UNK G3006 " --> pdb=" O UNK G3002 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N UNK G3009 " --> pdb=" O UNK G3005 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N UNK G3010 " --> pdb=" O UNK G3006 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N UNK G3015 " --> pdb=" O UNK G3011 " (cutoff:3.500A) Processing helix chain 'G' and resid 3017 through 3022 Processing helix chain 'G' and resid 3024 through 3041 removed outlier: 4.119A pdb=" N UNK G3028 " --> pdb=" O UNK G3024 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N UNK G3032 " --> pdb=" O UNK G3028 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N UNK G3040 " --> pdb=" O UNK G3036 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N UNK G3041 " --> pdb=" O UNK G3037 " (cutoff:3.500A) Processing helix chain 'G' and resid 3050 through 3058 removed outlier: 3.942A pdb=" N UNK G3056 " --> pdb=" O UNK G3052 " (cutoff:3.500A) Processing helix chain 'G' and resid 3058 through 3063 removed outlier: 4.262A pdb=" N UNK G3062 " --> pdb=" O UNK G3058 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N UNK G3063 " --> pdb=" O UNK G3059 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 3058 through 3063' Processing helix chain 'G' and resid 3141 through 3146 Processing helix chain 'G' and resid 3146 through 3162 removed outlier: 3.958A pdb=" N UNK G3154 " --> pdb=" O UNK G3150 " (cutoff:3.500A) Processing helix chain 'G' and resid 3175 through 3187 Processing helix chain 'G' and resid 3188 through 3190 No H-bonds generated for 'chain 'G' and resid 3188 through 3190' Processing helix chain 'G' and resid 3198 through 3212 removed outlier: 3.838A pdb=" N UNK G3205 " --> pdb=" O UNK G3201 " (cutoff:3.500A) Processing helix chain 'G' and resid 3224 through 3230 removed outlier: 3.844A pdb=" N UNK G3228 " --> pdb=" O UNK G3224 " (cutoff:3.500A) Processing helix chain 'G' and resid 3249 through 3254 Processing helix chain 'G' and resid 3271 through 3285 removed outlier: 4.200A pdb=" N UNK G3282 " --> pdb=" O UNK G3278 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N UNK G3283 " --> pdb=" O UNK G3279 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N UNK G3284 " --> pdb=" O UNK G3280 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N UNK G3285 " --> pdb=" O UNK G3281 " (cutoff:3.500A) Processing helix chain 'G' and resid 3305 through 3310 Processing helix chain 'G' and resid 3315 through 3331 removed outlier: 3.875A pdb=" N UNK G3319 " --> pdb=" O UNK G3315 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N UNK G3322 " --> pdb=" O UNK G3318 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N UNK G3323 " --> pdb=" O UNK G3319 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N UNK G3324 " --> pdb=" O UNK G3320 " (cutoff:3.500A) Processing helix chain 'G' and resid 3342 through 3346 removed outlier: 4.117A pdb=" N UNK G3345 " --> pdb=" O UNK G3342 " (cutoff:3.500A) Processing helix chain 'G' and resid 3350 through 3354 Processing helix chain 'G' and resid 3361 through 3388 Processing helix chain 'G' and resid 3399 through 3407 removed outlier: 3.575A pdb=" N UNK G3405 " --> pdb=" O UNK G3401 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N UNK G3407 " --> pdb=" O UNK G3403 " (cutoff:3.500A) Processing helix chain 'G' and resid 3407 through 3425 removed outlier: 3.507A pdb=" N UNK G3412 " --> pdb=" O UNK G3408 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N UNK G3413 " --> pdb=" O UNK G3409 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N UNK G3416 " --> pdb=" O UNK G3412 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N UNK G3417 " --> pdb=" O UNK G3413 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N UNK G3420 " --> pdb=" O UNK G3416 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N UNK G3421 " --> pdb=" O UNK G3417 " (cutoff:3.500A) Processing helix chain 'G' and resid 3425 through 3431 removed outlier: 3.567A pdb=" N UNK G3429 " --> pdb=" O UNK G3425 " (cutoff:3.500A) Processing helix chain 'G' and resid 3437 through 3443 Processing helix chain 'G' and resid 3445 through 3450 Processing helix chain 'G' and resid 3461 through 3468 Processing helix chain 'G' and resid 3513 through 3517 removed outlier: 3.558A pdb=" N UNK G3516 " --> pdb=" O UNK G3513 " (cutoff:3.500A) Processing helix chain 'G' and resid 3522 through 3527 Processing helix chain 'G' and resid 3541 through 3546 Processing helix chain 'G' and resid 3551 through 3560 Processing helix chain 'G' and resid 3574 through 3583 removed outlier: 4.172A pdb=" N UNK G3580 " --> pdb=" O UNK G3576 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N UNK G3583 " --> pdb=" O UNK G3579 " (cutoff:3.500A) Processing helix chain 'G' and resid 3588 through 3608 removed outlier: 3.733A pdb=" N UNK G3592 " --> pdb=" O UNK G3588 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N UNK G3596 " --> pdb=" O UNK G3592 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N UNK G3598 " --> pdb=" O UNK G3594 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N UNK G3600 " --> pdb=" O UNK G3596 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N UNK G3601 " --> pdb=" O UNK G3597 " (cutoff:3.500A) Processing helix chain 'G' and resid 3645 through 3656 removed outlier: 3.582A pdb=" N ASN G3651 " --> pdb=" O HIS G3647 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N MET G3652 " --> pdb=" O ARG G3648 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N GLU G3655 " --> pdb=" O ASN G3651 " (cutoff:3.500A) Processing helix chain 'G' and resid 3671 through 3680 removed outlier: 3.789A pdb=" N ASP G3676 " --> pdb=" O ARG G3672 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N LEU G3677 " --> pdb=" O MET G3673 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N SER G3678 " --> pdb=" O ILE G3674 " (cutoff:3.500A) Processing helix chain 'G' and resid 3681 through 3687 removed outlier: 6.647A pdb=" N GLU G3684 " --> pdb=" O GLY G3681 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N GLU G3685 " --> pdb=" O GLU G3682 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N GLU G3687 " --> pdb=" O GLU G3684 " (cutoff:3.500A) Processing helix chain 'G' and resid 3696 through 3711 removed outlier: 3.529A pdb=" N LEU G3701 " --> pdb=" O PRO G3697 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LEU G3710 " --> pdb=" O SER G3706 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N THR G3711 " --> pdb=" O ARG G3707 " (cutoff:3.500A) Processing helix chain 'G' and resid 3719 through 3738 removed outlier: 3.554A pdb=" N MET G3723 " --> pdb=" O ASP G3719 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ALA G3724 " --> pdb=" O TYR G3720 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N TYR G3725 " --> pdb=" O LEU G3721 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N CYS G3733 " --> pdb=" O MET G3729 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N HIS G3734 " --> pdb=" O ALA G3730 " (cutoff:3.500A) removed outlier: 4.529A pdb=" N GLU G3736 " --> pdb=" O SER G3732 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N GLU G3737 " --> pdb=" O CYS G3733 " (cutoff:3.500A) Processing helix chain 'G' and resid 3752 through 3770 removed outlier: 3.783A pdb=" N LYS G3760 " --> pdb=" O LYS G3756 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N TYR G3765 " --> pdb=" O GLN G3761 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N GLN G3766 " --> pdb=" O ARG G3762 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N GLN G3767 " --> pdb=" O LEU G3763 " (cutoff:3.500A) Processing helix chain 'G' and resid 3771 through 3784 removed outlier: 4.066A pdb=" N GLU G3777 " --> pdb=" O ARG G3773 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N MET G3778 " --> pdb=" O GLY G3774 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N VAL G3779 " --> pdb=" O ALA G3775 " (cutoff:3.500A) removed outlier: 4.282A pdb=" N LEU G3780 " --> pdb=" O ALA G3776 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ILE G3783 " --> pdb=" O VAL G3779 " (cutoff:3.500A) Processing helix chain 'G' and resid 3791 through 3805 removed outlier: 3.884A pdb=" N LYS G3799 " --> pdb=" O SER G3795 " (cutoff:3.500A) removed outlier: 4.336A pdb=" N LEU G3800 " --> pdb=" O SER G3796 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N SER G3803 " --> pdb=" O LYS G3799 " (cutoff:3.500A) Processing helix chain 'G' and resid 3809 through 3824 removed outlier: 3.516A pdb=" N LEU G3820 " --> pdb=" O MET G3816 " (cutoff:3.500A) Processing helix chain 'G' and resid 3828 through 3838 Processing helix chain 'G' and resid 3843 through 3854 removed outlier: 3.938A pdb=" N LYS G3852 " --> pdb=" O GLU G3848 " (cutoff:3.500A) Processing helix chain 'G' and resid 3855 through 3857 No H-bonds generated for 'chain 'G' and resid 3855 through 3857' Processing helix chain 'G' and resid 3880 through 3892 removed outlier: 3.525A pdb=" N PHE G3885 " --> pdb=" O THR G3881 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N CYS G3892 " --> pdb=" O LEU G3888 " (cutoff:3.500A) Processing helix chain 'G' and resid 3898 through 3903 Processing helix chain 'G' and resid 3914 through 3937 removed outlier: 3.688A pdb=" N CYS G3918 " --> pdb=" O ASN G3914 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N SER G3929 " --> pdb=" O ARG G3925 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N PHE G3933 " --> pdb=" O SER G3929 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N TYR G3934 " --> pdb=" O ILE G3930 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N TRP G3935 " --> pdb=" O SER G3931 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N TYR G3936 " --> pdb=" O ASP G3932 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N TYR G3937 " --> pdb=" O PHE G3933 " (cutoff:3.500A) Processing helix chain 'G' and resid 3944 through 3967 removed outlier: 3.700A pdb=" N LYS G3953 " --> pdb=" O ARG G3949 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N ALA G3954 " --> pdb=" O ASN G3950 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N GLN G3960 " --> pdb=" O SER G3956 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLU G3967 " --> pdb=" O ASN G3963 " (cutoff:3.500A) Processing helix chain 'G' and resid 3973 through 3983 removed outlier: 3.686A pdb=" N ALA G3981 " --> pdb=" O GLN G3977 " (cutoff:3.500A) Processing helix chain 'G' and resid 3984 through 3996 removed outlier: 3.636A pdb=" N VAL G3990 " --> pdb=" O TRP G3986 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N GLY G3991 " --> pdb=" O ASP G3987 " (cutoff:3.500A) removed outlier: 4.796A pdb=" N PHE G3992 " --> pdb=" O ALA G3988 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N LEU G3993 " --> pdb=" O VAL G3989 " (cutoff:3.500A) Processing helix chain 'G' and resid 3998 through 4003 Processing helix chain 'G' and resid 4004 through 4006 No H-bonds generated for 'chain 'G' and resid 4004 through 4006' Processing helix chain 'G' and resid 4009 through 4030 removed outlier: 3.692A pdb=" N ASP G4018 " --> pdb=" O LYS G4014 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N MET G4026 " --> pdb=" O ASP G4022 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N LEU G4027 " --> pdb=" O MET G4023 " (cutoff:3.500A) Processing helix chain 'G' and resid 4040 through 4051 removed outlier: 3.626A pdb=" N ASP G4046 " --> pdb=" O ARG G4042 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N LEU G4048 " --> pdb=" O MET G4044 " (cutoff:3.500A) Processing helix chain 'G' and resid 4051 through 4072 removed outlier: 3.586A pdb=" N ILE G4058 " --> pdb=" O ASN G4054 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N PHE G4065 " --> pdb=" O PHE G4061 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LYS G4069 " --> pdb=" O PHE G4065 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ASP G4070 " --> pdb=" O LEU G4066 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N VAL G4072 " --> pdb=" O LEU G4068 " (cutoff:3.500A) Processing helix chain 'G' and resid 4074 through 4081 removed outlier: 3.701A pdb=" N GLN G4078 " --> pdb=" O SER G4074 " (cutoff:3.500A) removed outlier: 4.529A pdb=" N TYR G4080 " --> pdb=" O ALA G4076 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N VAL G4081 " --> pdb=" O PHE G4077 " (cutoff:3.500A) Processing helix chain 'G' and resid 4090 through 4100 removed outlier: 3.888A pdb=" N ASP G4098 " --> pdb=" O GLN G4094 " (cutoff:3.500A) Processing helix chain 'G' and resid 4104 through 4115 removed outlier: 3.596A pdb=" N SER G4113 " --> pdb=" O GLN G4109 " (cutoff:3.500A) Processing helix chain 'G' and resid 4124 through 4132 removed outlier: 4.230A pdb=" N ASN G4130 " --> pdb=" O GLU G4126 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ARG G4131 " --> pdb=" O GLU G4127 " (cutoff:3.500A) removed outlier: 4.401A pdb=" N PHE G4132 " --> pdb=" O PHE G4128 " (cutoff:3.500A) Processing helix chain 'G' and resid 4132 through 4152 removed outlier: 4.122A pdb=" N ASP G4138 " --> pdb=" O GLU G4134 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N ILE G4139 " --> pdb=" O PRO G4135 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N PHE G4141 " --> pdb=" O ARG G4137 " (cutoff:3.500A) removed outlier: 4.468A pdb=" N ASN G4142 " --> pdb=" O ASP G4138 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N VAL G4143 " --> pdb=" O ILE G4139 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N LEU G4146 " --> pdb=" O ASN G4142 " (cutoff:3.500A) Processing helix chain 'G' and resid 4157 through 4167 Processing helix chain 'G' and resid 4169 through 4174 removed outlier: 3.690A pdb=" N TYR G4173 " --> pdb=" O SER G4169 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N PHE G4174 " --> pdb=" O ILE G4170 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 4169 through 4174' Processing helix chain 'G' and resid 4199 through 4206 removed outlier: 3.774A pdb=" N ALA G4203 " --> pdb=" O GLU G4199 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N GLU G4206 " --> pdb=" O ARG G4202 " (cutoff:3.500A) Processing helix chain 'G' and resid 4207 through 4224 removed outlier: 3.784A pdb=" N SER G4213 " --> pdb=" O GLN G4209 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N VAL G4222 " --> pdb=" O ILE G4218 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ASN G4223 " --> pdb=" O PHE G4219 " (cutoff:3.500A) Processing helix chain 'G' and resid 4228 through 4250 removed outlier: 3.744A pdb=" N PHE G4234 " --> pdb=" O LYS G4230 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N PHE G4243 " --> pdb=" O GLU G4239 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N ALA G4249 " --> pdb=" O MET G4245 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N GLN G4250 " --> pdb=" O GLN G4246 " (cutoff:3.500A) Processing helix chain 'G' and resid 4321 through 4337 removed outlier: 3.696A pdb=" N UNK G4327 " --> pdb=" O UNK G4323 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N UNK G4332 " --> pdb=" O UNK G4328 " (cutoff:3.500A) Processing helix chain 'G' and resid 4543 through 4558 removed outlier: 3.814A pdb=" N TYR G4554 " --> pdb=" O LYS G4550 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N ASN G4558 " --> pdb=" O TYR G4554 " (cutoff:3.500A) Processing helix chain 'G' and resid 4558 through 4576 removed outlier: 3.551A pdb=" N ALA G4566 " --> pdb=" O LEU G4562 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N PHE G4571 " --> pdb=" O LEU G4567 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N ALA G4572 " --> pdb=" O PHE G4568 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ASN G4574 " --> pdb=" O ALA G4570 " (cutoff:3.500A) Processing helix chain 'G' and resid 4577 through 4580 removed outlier: 3.782A pdb=" N TYR G4580 " --> pdb=" O LEU G4577 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 4577 through 4580' Processing helix chain 'G' and resid 4643 through 4663 removed outlier: 3.570A pdb=" N LEU G4648 " --> pdb=" O TRP G4644 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N LEU G4649 " --> pdb=" O CYS G4645 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N CYS G4657 " --> pdb=" O VAL G4653 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ILE G4658 " --> pdb=" O ALA G4654 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N ILE G4659 " --> pdb=" O PHE G4655 " (cutoff:3.500A) Processing helix chain 'G' and resid 4665 through 4683 removed outlier: 3.633A pdb=" N ALA G4678 " --> pdb=" O GLU G4674 " (cutoff:3.500A) Processing helix chain 'G' and resid 4697 through 4702 Processing helix chain 'G' and resid 4703 through 4705 No H-bonds generated for 'chain 'G' and resid 4703 through 4705' Processing helix chain 'G' and resid 4710 through 4714 removed outlier: 3.841A pdb=" N SER G4713 " --> pdb=" O SER G4710 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N ASN G4714 " --> pdb=" O PHE G4711 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 4710 through 4714' Processing helix chain 'G' and resid 4719 through 4728 removed outlier: 3.629A pdb=" N LYS G4723 " --> pdb=" O PHE G4719 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N LEU G4725 " --> pdb=" O LYS G4721 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N ASP G4726 " --> pdb=" O ARG G4722 " (cutoff:3.500A) Processing helix chain 'G' and resid 4733 through 4741 Processing helix chain 'G' and resid 4751 through 4755 removed outlier: 3.975A pdb=" N GLU G4755 " --> pdb=" O ALA G4752 " (cutoff:3.500A) Processing helix chain 'G' and resid 4772 through 4784 Processing helix chain 'G' and resid 4786 through 4801 removed outlier: 3.553A pdb=" N SER G4799 " --> pdb=" O TYR G4795 " (cutoff:3.500A) Processing helix chain 'G' and resid 4802 through 4804 No H-bonds generated for 'chain 'G' and resid 4802 through 4804' Processing helix chain 'G' and resid 4810 through 4814 Processing helix chain 'G' and resid 4815 through 4820 removed outlier: 3.976A pdb=" N VAL G4820 " --> pdb=" O ILE G4816 " (cutoff:3.500A) Processing helix chain 'G' and resid 4820 through 4833 removed outlier: 3.689A pdb=" N ILE G4826 " --> pdb=" O THR G4822 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N VAL G4830 " --> pdb=" O ILE G4826 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N THR G4831 " --> pdb=" O LEU G4827 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N ASN G4833 " --> pdb=" O SER G4829 " (cutoff:3.500A) Processing helix chain 'G' and resid 4833 through 4858 removed outlier: 4.317A pdb=" N MET G4839 " --> pdb=" O LYS G4835 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N THR G4840 " --> pdb=" O GLN G4836 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VAL G4848 " --> pdb=" O LEU G4844 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N VAL G4853 " --> pdb=" O TYR G4849 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N VAL G4854 " --> pdb=" O LEU G4850 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N ALA G4855 " --> pdb=" O TYR G4851 " (cutoff:3.500A) Processing helix chain 'G' and resid 4859 through 4863 removed outlier: 4.169A pdb=" N TYR G4863 " --> pdb=" O ARG G4860 " (cutoff:3.500A) Processing helix chain 'G' and resid 4878 through 4890 removed outlier: 3.536A pdb=" N CYS G4882 " --> pdb=" O ASP G4878 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N MET G4887 " --> pdb=" O TYR G4883 " (cutoff:3.500A) Processing helix chain 'G' and resid 4909 through 4925 removed outlier: 3.781A pdb=" N ARG G4913 " --> pdb=" O TYR G4909 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N VAL G4914 " --> pdb=" O GLU G4910 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N ILE G4918 " --> pdb=" O VAL G4914 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N PHE G4923 " --> pdb=" O THR G4919 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ILE G4925 " --> pdb=" O PHE G4921 " (cutoff:3.500A) Processing helix chain 'G' and resid 4927 through 4953 removed outlier: 3.748A pdb=" N ILE G4936 " --> pdb=" O ILE G4932 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VAL G4950 " --> pdb=" O GLN G4946 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LYS G4951 " --> pdb=" O GLN G4947 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N GLU G4952 " --> pdb=" O GLU G4948 " (cutoff:3.500A) Processing helix chain 'G' and resid 4964 through 4969 removed outlier: 4.071A pdb=" N PHE G4968 " --> pdb=" O GLY G4964 " (cutoff:3.500A) Processing helix chain 'G' and resid 4973 through 4981 removed outlier: 3.543A pdb=" N LEU G4980 " --> pdb=" O GLU G4976 " (cutoff:3.500A) Processing helix chain 'G' and resid 4986 through 4998 removed outlier: 3.683A pdb=" N PHE G4990 " --> pdb=" O ALA G4986 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ILE G4996 " --> pdb=" O LEU G4992 " (cutoff:3.500A) Processing helix chain 'G' and resid 5006 through 5017 removed outlier: 3.598A pdb=" N GLN G5015 " --> pdb=" O TRP G5011 " (cutoff:3.500A) Processing helix chain 'E' and resid 61 through 65 removed outlier: 4.107A pdb=" N ILE E 64 " --> pdb=" O ASP E 61 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N CYS E 65 " --> pdb=" O LEU E 62 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 61 through 65' Processing helix chain 'E' and resid 74 through 82 Processing helix chain 'E' and resid 251 through 255 removed outlier: 3.619A pdb=" N THR E 254 " --> pdb=" O ALA E 251 " (cutoff:3.500A) Processing helix chain 'E' and resid 395 through 419 removed outlier: 4.003A pdb=" N GLN E 399 " --> pdb=" O GLN E 395 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ARG E 402 " --> pdb=" O SER E 398 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ILE E 404 " --> pdb=" O ALA E 400 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N GLN E 413 " --> pdb=" O GLY E 409 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N LYS E 416 " --> pdb=" O ASN E 412 " (cutoff:3.500A) removed outlier: 4.357A pdb=" N GLY E 417 " --> pdb=" O GLN E 413 " (cutoff:3.500A) Processing helix chain 'E' and resid 438 through 450 removed outlier: 3.505A pdb=" N GLN E 446 " --> pdb=" O ILE E 442 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N GLY E 450 " --> pdb=" O GLN E 446 " (cutoff:3.500A) Processing helix chain 'E' and resid 451 through 453 No H-bonds generated for 'chain 'E' and resid 451 through 453' Processing helix chain 'E' and resid 460 through 477 removed outlier: 3.523A pdb=" N SER E 466 " --> pdb=" O GLU E 462 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N ARG E 474 " --> pdb=" O SER E 470 " (cutoff:3.500A) Processing helix chain 'E' and resid 484 through 493 Processing helix chain 'E' and resid 514 through 529 removed outlier: 3.669A pdb=" N ILE E 518 " --> pdb=" O SER E 514 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N VAL E 519 " --> pdb=" O TRP E 515 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N TYR E 523 " --> pdb=" O VAL E 519 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LEU E 529 " --> pdb=" O LEU E 525 " (cutoff:3.500A) Processing helix chain 'E' and resid 536 through 541 removed outlier: 3.712A pdb=" N PHE E 540 " --> pdb=" O CYS E 537 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N SER E 541 " --> pdb=" O ALA E 538 " (cutoff:3.500A) Processing helix chain 'E' and resid 543 through 551 removed outlier: 3.758A pdb=" N VAL E 548 " --> pdb=" O LEU E 544 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N SER E 549 " --> pdb=" O ASP E 545 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N LYS E 550 " --> pdb=" O TRP E 546 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N LEU E 551 " --> pdb=" O VAL E 547 " (cutoff:3.500A) Processing helix chain 'E' and resid 559 through 568 removed outlier: 3.670A pdb=" N TYR E 565 " --> pdb=" O LEU E 561 " (cutoff:3.500A) Processing helix chain 'E' and resid 573 through 577 removed outlier: 3.507A pdb=" N ILE E 577 " --> pdb=" O VAL E 574 " (cutoff:3.500A) Processing helix chain 'E' and resid 580 through 593 removed outlier: 3.554A pdb=" N LYS E 584 " --> pdb=" O GLU E 580 " (cutoff:3.500A) Processing helix chain 'E' and resid 597 through 608 removed outlier: 3.860A pdb=" N LEU E 603 " --> pdb=" O VAL E 599 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N CYS E 607 " --> pdb=" O LEU E 603 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL E 608 " --> pdb=" O CYS E 604 " (cutoff:3.500A) Processing helix chain 'E' and resid 614 through 625 removed outlier: 4.112A pdb=" N GLN E 618 " --> pdb=" O VAL E 614 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N ASP E 619 " --> pdb=" O ARG E 615 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N THR E 622 " --> pdb=" O GLN E 618 " (cutoff:3.500A) Processing helix chain 'E' and resid 864 through 888 removed outlier: 3.686A pdb=" N ILE E 870 " --> pdb=" O HIS E 866 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N GLU E 872 " --> pdb=" O GLU E 868 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N LYS E 873 " --> pdb=" O ARG E 869 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ASN E 877 " --> pdb=" O LYS E 873 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ARG E 886 " --> pdb=" O TRP E 882 " (cutoff:3.500A) Processing helix chain 'E' and resid 914 through 932 removed outlier: 3.929A pdb=" N ASN E 919 " --> pdb=" O GLU E 915 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N THR E 928 " --> pdb=" O MET E 924 " (cutoff:3.500A) Processing helix chain 'E' and resid 980 through 1001 removed outlier: 4.074A pdb=" N LEU E 984 " --> pdb=" O ALA E 980 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N ASP E 986 " --> pdb=" O THR E 982 " (cutoff:3.500A) Processing helix chain 'E' and resid 1028 through 1039 removed outlier: 3.526A pdb=" N LEU E1039 " --> pdb=" O ASN E1035 " (cutoff:3.500A) Processing helix chain 'E' and resid 1042 through 1049 removed outlier: 3.676A pdb=" N LEU E1046 " --> pdb=" O ALA E1042 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N GLY E1048 " --> pdb=" O ARG E1044 " (cutoff:3.500A) Processing helix chain 'E' and resid 1078 through 1082 Processing helix chain 'E' and resid 1623 through 1627 removed outlier: 3.545A pdb=" N ALA E1627 " --> pdb=" O ARG E1623 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 1623 through 1627' Processing helix chain 'E' and resid 1652 through 1657 removed outlier: 3.542A pdb=" N ARG E1656 " --> pdb=" O GLU E1652 " (cutoff:3.500A) Processing helix chain 'E' and resid 1658 through 1674 removed outlier: 3.586A pdb=" N HIS E1665 " --> pdb=" O ARG E1661 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N TYR E1670 " --> pdb=" O THR E1666 " (cutoff:3.500A) removed outlier: 4.597A pdb=" N ARG E1671 " --> pdb=" O LEU E1667 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ALA E1672 " --> pdb=" O ARG E1668 " (cutoff:3.500A) Processing helix chain 'E' and resid 1678 through 1683 Processing helix chain 'E' and resid 1692 through 1700 removed outlier: 3.607A pdb=" N ALA E1697 " --> pdb=" O GLN E1693 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N LEU E1698 " --> pdb=" O LEU E1694 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N GLU E1699 " --> pdb=" O LEU E1695 " (cutoff:3.500A) Processing helix chain 'E' and resid 1709 through 1712 removed outlier: 3.757A pdb=" N TYR E1712 " --> pdb=" O ALA E1709 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 1709 through 1712' Processing helix chain 'E' and resid 1713 through 1718 Processing helix chain 'E' and resid 1720 through 1729 removed outlier: 4.722A pdb=" N SER E1726 " --> pdb=" O SER E1722 " (cutoff:3.500A) Processing helix chain 'E' and resid 1739 through 1744 Processing helix chain 'E' and resid 1803 through 1824 removed outlier: 3.548A pdb=" N ASP E1809 " --> pdb=" O GLU E1805 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N MET E1814 " --> pdb=" O LYS E1810 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N LEU E1815 " --> pdb=" O ALA E1811 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N VAL E1819 " --> pdb=" O LEU E1815 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ARG E1820 " --> pdb=" O GLY E1816 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N GLN E1824 " --> pdb=" O ARG E1820 " (cutoff:3.500A) Processing helix chain 'E' and resid 1833 through 1838 Processing helix chain 'E' and resid 1840 through 1851 Processing helix chain 'E' and resid 1855 through 1863 Processing helix chain 'E' and resid 1866 through 1871 Processing helix chain 'E' and resid 1933 through 1979 removed outlier: 4.344A pdb=" N LEU E1937 " --> pdb=" O GLU E1933 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N GLN E1938 " --> pdb=" O SER E1934 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ASP E1948 " --> pdb=" O GLU E1944 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N GLU E1950 " --> pdb=" O PHE E1946 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLU E1963 " --> pdb=" O ALA E1959 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ARG E1964 " --> pdb=" O ALA E1960 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N VAL E1966 " --> pdb=" O ALA E1962 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LYS E1968 " --> pdb=" O ARG E1964 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N LEU E1979 " --> pdb=" O SER E1975 " (cutoff:3.500A) Processing helix chain 'E' and resid 1989 through 1994 removed outlier: 3.850A pdb=" N ARG E1994 " --> pdb=" O GLU E1990 " (cutoff:3.500A) Processing helix chain 'E' and resid 1994 through 1999 removed outlier: 3.978A pdb=" N PHE E1998 " --> pdb=" O ARG E1994 " (cutoff:3.500A) Processing helix chain 'E' and resid 2001 through 2014 removed outlier: 3.796A pdb=" N ILE E2006 " --> pdb=" O PRO E2002 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N HIS E2011 " --> pdb=" O ASN E2007 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N PHE E2012 " --> pdb=" O MET E2008 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N LYS E2013 " --> pdb=" O LEU E2009 " (cutoff:3.500A) Processing helix chain 'E' and resid 2028 through 2042 removed outlier: 3.647A pdb=" N LEU E2039 " --> pdb=" O HIS E2035 " (cutoff:3.500A) Processing helix chain 'E' and resid 2093 through 2108 removed outlier: 4.129A pdb=" N VAL E2103 " --> pdb=" O SER E2099 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ALA E2106 " --> pdb=" O VAL E2102 " (cutoff:3.500A) Processing helix chain 'E' and resid 2113 through 2129 removed outlier: 3.851A pdb=" N VAL E2117 " --> pdb=" O SER E2113 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N SER E2122 " --> pdb=" O ARG E2118 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ARG E2126 " --> pdb=" O SER E2122 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N TYR E2128 " --> pdb=" O LEU E2124 " (cutoff:3.500A) Processing helix chain 'E' and resid 2129 through 2138 Processing helix chain 'E' and resid 2149 through 2165 removed outlier: 3.517A pdb=" N SER E2154 " --> pdb=" O GLU E2150 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N CYS E2158 " --> pdb=" O SER E2154 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLY E2160 " --> pdb=" O LEU E2156 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N GLN E2161 " --> pdb=" O GLU E2157 " (cutoff:3.500A) Processing helix chain 'E' and resid 2171 through 2187 removed outlier: 3.508A pdb=" N LEU E2177 " --> pdb=" O GLN E2173 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N MET E2178 " --> pdb=" O GLU E2174 " (cutoff:3.500A) Processing helix chain 'E' and resid 2194 through 2202 removed outlier: 4.212A pdb=" N MET E2198 " --> pdb=" O HIS E2194 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ARG E2199 " --> pdb=" O PRO E2195 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N ALA E2200 " --> pdb=" O ASN E2196 " (cutoff:3.500A) Processing helix chain 'E' and resid 2202 through 2216 removed outlier: 3.694A pdb=" N VAL E2207 " --> pdb=" O MET E2203 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N ASN E2213 " --> pdb=" O GLU E2209 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N VAL E2214 " --> pdb=" O VAL E2210 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N LEU E2215 " --> pdb=" O MET E2211 " (cutoff:3.500A) Processing helix chain 'E' and resid 2228 through 2242 removed outlier: 3.654A pdb=" N CYS E2237 " --> pdb=" O CYS E2233 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N TYR E2238 " --> pdb=" O ARG E2234 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N PHE E2239 " --> pdb=" O PHE E2235 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ILE E2242 " --> pdb=" O TYR E2238 " (cutoff:3.500A) Processing helix chain 'E' and resid 2245 through 2252 removed outlier: 3.732A pdb=" N SER E2249 " --> pdb=" O GLN E2245 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N MET E2250 " --> pdb=" O ASN E2246 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ASP E2252 " --> pdb=" O ARG E2248 " (cutoff:3.500A) Processing helix chain 'E' and resid 2253 through 2262 removed outlier: 3.514A pdb=" N GLU E2259 " --> pdb=" O SER E2255 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N ASN E2260 " --> pdb=" O TYR E2256 " (cutoff:3.500A) Processing helix chain 'E' and resid 2271 through 2279 removed outlier: 3.755A pdb=" N ALA E2276 " --> pdb=" O PRO E2272 " (cutoff:3.500A) Processing helix chain 'E' and resid 2294 through 2306 removed outlier: 3.611A pdb=" N VAL E2299 " --> pdb=" O LEU E2295 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N SER E2300 " --> pdb=" O GLU E2296 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N GLY E2304 " --> pdb=" O SER E2300 " (cutoff:3.500A) Processing helix chain 'E' and resid 2310 through 2315 Processing helix chain 'E' and resid 2326 through 2331 Processing helix chain 'E' and resid 2335 through 2339 removed outlier: 3.622A pdb=" N ALA E2338 " --> pdb=" O LEU E2335 " (cutoff:3.500A) Processing helix chain 'E' and resid 2346 through 2358 removed outlier: 3.510A pdb=" N ALA E2350 " --> pdb=" O VAL E2346 " (cutoff:3.500A) removed outlier: 5.077A pdb=" N VAL E2352 " --> pdb=" O GLU E2348 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N VAL E2353 " --> pdb=" O ASN E2349 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU E2356 " --> pdb=" O VAL E2352 " (cutoff:3.500A) Processing helix chain 'E' and resid 2360 through 2364 Processing helix chain 'E' and resid 2375 through 2389 removed outlier: 3.507A pdb=" N ILE E2380 " --> pdb=" O LEU E2376 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N ARG E2385 " --> pdb=" O GLU E2381 " (cutoff:3.500A) Processing helix chain 'E' and resid 2390 through 2393 removed outlier: 3.828A pdb=" N ASP E2393 " --> pdb=" O PRO E2390 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 2390 through 2393' Processing helix chain 'E' and resid 2418 through 2436 removed outlier: 3.716A pdb=" N PHE E2425 " --> pdb=" O ALA E2421 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N LEU E2433 " --> pdb=" O LEU E2429 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ARG E2435 " --> pdb=" O ASP E2431 " (cutoff:3.500A) Processing helix chain 'E' and resid 2449 through 2461 removed outlier: 4.013A pdb=" N ILE E2453 " --> pdb=" O GLU E2449 " (cutoff:3.500A) Processing helix chain 'E' and resid 2464 through 2471 removed outlier: 3.515A pdb=" N GLY E2468 " --> pdb=" O ASP E2464 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ILE E2469 " --> pdb=" O ASP E2465 " (cutoff:3.500A) Processing helix chain 'E' and resid 2499 through 2501 No H-bonds generated for 'chain 'E' and resid 2499 through 2501' Processing helix chain 'E' and resid 2502 through 2507 removed outlier: 4.041A pdb=" N UNK E2506 " --> pdb=" O UNK E2502 " (cutoff:3.500A) Processing helix chain 'E' and resid 2516 through 2522 Processing helix chain 'E' and resid 2524 through 2530 Processing helix chain 'E' and resid 2542 through 2548 removed outlier: 3.621A pdb=" N UNK E2546 " --> pdb=" O UNK E2542 " (cutoff:3.500A) Processing helix chain 'E' and resid 2551 through 2557 removed outlier: 3.630A pdb=" N UNK E2555 " --> pdb=" O UNK E2551 " (cutoff:3.500A) Processing helix chain 'E' and resid 2567 through 2581 Processing helix chain 'E' and resid 2587 through 2600 Processing helix chain 'E' and resid 2610 through 2618 removed outlier: 4.109A pdb=" N UNK E2618 " --> pdb=" O UNK E2614 " (cutoff:3.500A) Processing helix chain 'E' and resid 2626 through 2641 removed outlier: 4.176A pdb=" N UNK E2630 " --> pdb=" O UNK E2626 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N UNK E2631 " --> pdb=" O UNK E2627 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N UNK E2635 " --> pdb=" O UNK E2631 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N UNK E2636 " --> pdb=" O UNK E2632 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N UNK E2639 " --> pdb=" O UNK E2635 " (cutoff:3.500A) Processing helix chain 'E' and resid 2651 through 2666 removed outlier: 3.558A pdb=" N UNK E2662 " --> pdb=" O UNK E2658 " (cutoff:3.500A) Processing helix chain 'E' and resid 2681 through 2685 removed outlier: 3.828A pdb=" N UNK E2685 " --> pdb=" O UNK E2682 " (cutoff:3.500A) Processing helix chain 'E' and resid 2741 through 2745 removed outlier: 3.783A pdb=" N ASN E2744 " --> pdb=" O GLU E2741 " (cutoff:3.500A) Processing helix chain 'E' and resid 2748 through 2773 removed outlier: 3.588A pdb=" N ASP E2752 " --> pdb=" O PRO E2748 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N SER E2753 " --> pdb=" O GLU E2749 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N PHE E2754 " --> pdb=" O LYS E2750 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N PHE E2768 " --> pdb=" O GLU E2764 " (cutoff:3.500A) Processing helix chain 'E' and resid 2793 through 2797 removed outlier: 3.522A pdb=" N THR E2796 " --> pdb=" O PRO E2793 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N PHE E2797 " --> pdb=" O TYR E2794 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 2793 through 2797' Processing helix chain 'E' and resid 2809 through 2820 removed outlier: 3.715A pdb=" N ALA E2815 " --> pdb=" O GLU E2811 " (cutoff:3.500A) Processing helix chain 'E' and resid 2868 through 2895 removed outlier: 4.443A pdb=" N MET E2874 " --> pdb=" O GLU E2870 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N ALA E2875 " --> pdb=" O LEU E2871 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N GLU E2880 " --> pdb=" O GLU E2876 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N TRP E2886 " --> pdb=" O TYR E2882 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N GLY E2887 " --> pdb=" O HIS E2883 " (cutoff:3.500A) Processing helix chain 'E' and resid 2907 through 2911 Processing helix chain 'E' and resid 2917 through 2932 removed outlier: 3.775A pdb=" N GLU E2921 " --> pdb=" O ALA E2917 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N MET E2932 " --> pdb=" O LYS E2928 " (cutoff:3.500A) Processing helix chain 'E' and resid 2950 through 2976 removed outlier: 3.906A pdb=" N UNK E2956 " --> pdb=" O UNK E2952 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N UNK E2968 " --> pdb=" O UNK E2964 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N UNK E2969 " --> pdb=" O UNK E2965 " (cutoff:3.500A) Processing helix chain 'E' and resid 2997 through 3015 removed outlier: 3.622A pdb=" N UNK E3002 " --> pdb=" O UNK E2998 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N UNK E3004 " --> pdb=" O UNK E3000 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N UNK E3006 " --> pdb=" O UNK E3002 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N UNK E3009 " --> pdb=" O UNK E3005 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N UNK E3010 " --> pdb=" O UNK E3006 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N UNK E3015 " --> pdb=" O UNK E3011 " (cutoff:3.500A) Processing helix chain 'E' and resid 3017 through 3022 Processing helix chain 'E' and resid 3024 through 3041 removed outlier: 4.119A pdb=" N UNK E3028 " --> pdb=" O UNK E3024 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N UNK E3032 " --> pdb=" O UNK E3028 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N UNK E3040 " --> pdb=" O UNK E3036 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N UNK E3041 " --> pdb=" O UNK E3037 " (cutoff:3.500A) Processing helix chain 'E' and resid 3050 through 3058 removed outlier: 3.942A pdb=" N UNK E3056 " --> pdb=" O UNK E3052 " (cutoff:3.500A) Processing helix chain 'E' and resid 3058 through 3063 removed outlier: 4.262A pdb=" N UNK E3062 " --> pdb=" O UNK E3058 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N UNK E3063 " --> pdb=" O UNK E3059 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 3058 through 3063' Processing helix chain 'E' and resid 3141 through 3146 Processing helix chain 'E' and resid 3146 through 3162 removed outlier: 3.958A pdb=" N UNK E3154 " --> pdb=" O UNK E3150 " (cutoff:3.500A) Processing helix chain 'E' and resid 3175 through 3187 Processing helix chain 'E' and resid 3188 through 3190 No H-bonds generated for 'chain 'E' and resid 3188 through 3190' Processing helix chain 'E' and resid 3198 through 3212 removed outlier: 3.837A pdb=" N UNK E3205 " --> pdb=" O UNK E3201 " (cutoff:3.500A) Processing helix chain 'E' and resid 3224 through 3230 removed outlier: 3.844A pdb=" N UNK E3228 " --> pdb=" O UNK E3224 " (cutoff:3.500A) Processing helix chain 'E' and resid 3249 through 3254 Processing helix chain 'E' and resid 3271 through 3285 removed outlier: 4.199A pdb=" N UNK E3282 " --> pdb=" O UNK E3278 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N UNK E3283 " --> pdb=" O UNK E3279 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N UNK E3284 " --> pdb=" O UNK E3280 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N UNK E3285 " --> pdb=" O UNK E3281 " (cutoff:3.500A) Processing helix chain 'E' and resid 3305 through 3310 Processing helix chain 'E' and resid 3315 through 3331 removed outlier: 3.874A pdb=" N UNK E3319 " --> pdb=" O UNK E3315 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N UNK E3322 " --> pdb=" O UNK E3318 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N UNK E3323 " --> pdb=" O UNK E3319 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N UNK E3324 " --> pdb=" O UNK E3320 " (cutoff:3.500A) Processing helix chain 'E' and resid 3342 through 3346 removed outlier: 4.116A pdb=" N UNK E3345 " --> pdb=" O UNK E3342 " (cutoff:3.500A) Processing helix chain 'E' and resid 3350 through 3354 Processing helix chain 'E' and resid 3361 through 3388 Processing helix chain 'E' and resid 3399 through 3407 removed outlier: 3.574A pdb=" N UNK E3405 " --> pdb=" O UNK E3401 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N UNK E3407 " --> pdb=" O UNK E3403 " (cutoff:3.500A) Processing helix chain 'E' and resid 3407 through 3425 removed outlier: 3.508A pdb=" N UNK E3412 " --> pdb=" O UNK E3408 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N UNK E3413 " --> pdb=" O UNK E3409 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N UNK E3416 " --> pdb=" O UNK E3412 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N UNK E3417 " --> pdb=" O UNK E3413 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N UNK E3420 " --> pdb=" O UNK E3416 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N UNK E3421 " --> pdb=" O UNK E3417 " (cutoff:3.500A) Processing helix chain 'E' and resid 3425 through 3431 removed outlier: 3.567A pdb=" N UNK E3429 " --> pdb=" O UNK E3425 " (cutoff:3.500A) Processing helix chain 'E' and resid 3437 through 3443 Processing helix chain 'E' and resid 3445 through 3450 Processing helix chain 'E' and resid 3461 through 3468 Processing helix chain 'E' and resid 3514 through 3519 removed outlier: 4.595A pdb=" N UNK E3519 " --> pdb=" O UNK E3515 " (cutoff:3.500A) Processing helix chain 'E' and resid 3522 through 3527 Processing helix chain 'E' and resid 3541 through 3546 Processing helix chain 'E' and resid 3551 through 3560 Processing helix chain 'E' and resid 3574 through 3583 removed outlier: 4.171A pdb=" N UNK E3580 " --> pdb=" O UNK E3576 " (cutoff:3.500A) removed outlier: 4.279A pdb=" N UNK E3583 " --> pdb=" O UNK E3579 " (cutoff:3.500A) Processing helix chain 'E' and resid 3588 through 3608 removed outlier: 3.733A pdb=" N UNK E3592 " --> pdb=" O UNK E3588 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N UNK E3596 " --> pdb=" O UNK E3592 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N UNK E3598 " --> pdb=" O UNK E3594 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N UNK E3600 " --> pdb=" O UNK E3596 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N UNK E3601 " --> pdb=" O UNK E3597 " (cutoff:3.500A) Processing helix chain 'E' and resid 3645 through 3656 removed outlier: 3.582A pdb=" N ASN E3651 " --> pdb=" O HIS E3647 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N MET E3652 " --> pdb=" O ARG E3648 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N GLU E3655 " --> pdb=" O ASN E3651 " (cutoff:3.500A) Processing helix chain 'E' and resid 3671 through 3680 removed outlier: 3.789A pdb=" N ASP E3676 " --> pdb=" O ARG E3672 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N LEU E3677 " --> pdb=" O MET E3673 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N SER E3678 " --> pdb=" O ILE E3674 " (cutoff:3.500A) Processing helix chain 'E' and resid 3681 through 3687 removed outlier: 6.646A pdb=" N GLU E3684 " --> pdb=" O GLY E3681 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N GLU E3685 " --> pdb=" O GLU E3682 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N GLU E3687 " --> pdb=" O GLU E3684 " (cutoff:3.500A) Processing helix chain 'E' and resid 3696 through 3711 removed outlier: 3.529A pdb=" N LEU E3701 " --> pdb=" O PRO E3697 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N LEU E3710 " --> pdb=" O SER E3706 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N THR E3711 " --> pdb=" O ARG E3707 " (cutoff:3.500A) Processing helix chain 'E' and resid 3719 through 3738 removed outlier: 3.553A pdb=" N MET E3723 " --> pdb=" O ASP E3719 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ALA E3724 " --> pdb=" O TYR E3720 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N TYR E3725 " --> pdb=" O LEU E3721 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N CYS E3733 " --> pdb=" O MET E3729 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N HIS E3734 " --> pdb=" O ALA E3730 " (cutoff:3.500A) removed outlier: 4.529A pdb=" N GLU E3736 " --> pdb=" O SER E3732 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N GLU E3737 " --> pdb=" O CYS E3733 " (cutoff:3.500A) Processing helix chain 'E' and resid 3752 through 3770 removed outlier: 3.783A pdb=" N LYS E3760 " --> pdb=" O LYS E3756 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N TYR E3765 " --> pdb=" O GLN E3761 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N GLN E3766 " --> pdb=" O ARG E3762 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N GLN E3767 " --> pdb=" O LEU E3763 " (cutoff:3.500A) Processing helix chain 'E' and resid 3771 through 3784 removed outlier: 4.065A pdb=" N GLU E3777 " --> pdb=" O ARG E3773 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N MET E3778 " --> pdb=" O GLY E3774 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N VAL E3779 " --> pdb=" O ALA E3775 " (cutoff:3.500A) removed outlier: 4.282A pdb=" N LEU E3780 " --> pdb=" O ALA E3776 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ILE E3783 " --> pdb=" O VAL E3779 " (cutoff:3.500A) Processing helix chain 'E' and resid 3791 through 3805 removed outlier: 3.885A pdb=" N LYS E3799 " --> pdb=" O SER E3795 " (cutoff:3.500A) removed outlier: 4.336A pdb=" N LEU E3800 " --> pdb=" O SER E3796 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N SER E3803 " --> pdb=" O LYS E3799 " (cutoff:3.500A) Processing helix chain 'E' and resid 3809 through 3824 removed outlier: 3.516A pdb=" N LEU E3820 " --> pdb=" O MET E3816 " (cutoff:3.500A) Processing helix chain 'E' and resid 3828 through 3838 Processing helix chain 'E' and resid 3843 through 3854 removed outlier: 3.937A pdb=" N LYS E3852 " --> pdb=" O GLU E3848 " (cutoff:3.500A) Processing helix chain 'E' and resid 3855 through 3857 No H-bonds generated for 'chain 'E' and resid 3855 through 3857' Processing helix chain 'E' and resid 3880 through 3892 removed outlier: 3.524A pdb=" N PHE E3885 " --> pdb=" O THR E3881 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N CYS E3892 " --> pdb=" O LEU E3888 " (cutoff:3.500A) Processing helix chain 'E' and resid 3898 through 3903 Processing helix chain 'E' and resid 3914 through 3937 removed outlier: 3.688A pdb=" N CYS E3918 " --> pdb=" O ASN E3914 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N SER E3929 " --> pdb=" O ARG E3925 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N PHE E3933 " --> pdb=" O SER E3929 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N TYR E3934 " --> pdb=" O ILE E3930 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N TRP E3935 " --> pdb=" O SER E3931 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N TYR E3936 " --> pdb=" O ASP E3932 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N TYR E3937 " --> pdb=" O PHE E3933 " (cutoff:3.500A) Processing helix chain 'E' and resid 3944 through 3967 removed outlier: 3.700A pdb=" N LYS E3953 " --> pdb=" O ARG E3949 " (cutoff:3.500A) removed outlier: 4.410A pdb=" N ALA E3954 " --> pdb=" O ASN E3950 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N GLN E3960 " --> pdb=" O SER E3956 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLU E3967 " --> pdb=" O ASN E3963 " (cutoff:3.500A) Processing helix chain 'E' and resid 3973 through 3983 removed outlier: 3.686A pdb=" N ALA E3981 " --> pdb=" O GLN E3977 " (cutoff:3.500A) Processing helix chain 'E' and resid 3984 through 3996 removed outlier: 3.636A pdb=" N VAL E3990 " --> pdb=" O TRP E3986 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N GLY E3991 " --> pdb=" O ASP E3987 " (cutoff:3.500A) removed outlier: 4.796A pdb=" N PHE E3992 " --> pdb=" O ALA E3988 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N LEU E3993 " --> pdb=" O VAL E3989 " (cutoff:3.500A) Processing helix chain 'E' and resid 3998 through 4003 Processing helix chain 'E' and resid 4004 through 4006 No H-bonds generated for 'chain 'E' and resid 4004 through 4006' Processing helix chain 'E' and resid 4009 through 4030 removed outlier: 3.692A pdb=" N ASP E4018 " --> pdb=" O LYS E4014 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N MET E4026 " --> pdb=" O ASP E4022 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N LEU E4027 " --> pdb=" O MET E4023 " (cutoff:3.500A) Processing helix chain 'E' and resid 4040 through 4051 removed outlier: 3.626A pdb=" N ASP E4046 " --> pdb=" O ARG E4042 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N LEU E4048 " --> pdb=" O MET E4044 " (cutoff:3.500A) Processing helix chain 'E' and resid 4051 through 4072 removed outlier: 3.587A pdb=" N ILE E4058 " --> pdb=" O ASN E4054 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N PHE E4065 " --> pdb=" O PHE E4061 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LYS E4069 " --> pdb=" O PHE E4065 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ASP E4070 " --> pdb=" O LEU E4066 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N VAL E4072 " --> pdb=" O LEU E4068 " (cutoff:3.500A) Processing helix chain 'E' and resid 4074 through 4081 removed outlier: 3.701A pdb=" N GLN E4078 " --> pdb=" O SER E4074 " (cutoff:3.500A) removed outlier: 4.530A pdb=" N TYR E4080 " --> pdb=" O ALA E4076 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N VAL E4081 " --> pdb=" O PHE E4077 " (cutoff:3.500A) Processing helix chain 'E' and resid 4090 through 4100 removed outlier: 3.888A pdb=" N ASP E4098 " --> pdb=" O GLN E4094 " (cutoff:3.500A) Processing helix chain 'E' and resid 4104 through 4115 removed outlier: 3.596A pdb=" N SER E4113 " --> pdb=" O GLN E4109 " (cutoff:3.500A) Processing helix chain 'E' and resid 4124 through 4132 removed outlier: 4.230A pdb=" N ASN E4130 " --> pdb=" O GLU E4126 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ARG E4131 " --> pdb=" O GLU E4127 " (cutoff:3.500A) removed outlier: 4.401A pdb=" N PHE E4132 " --> pdb=" O PHE E4128 " (cutoff:3.500A) Processing helix chain 'E' and resid 4132 through 4152 removed outlier: 4.121A pdb=" N ASP E4138 " --> pdb=" O GLU E4134 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N ILE E4139 " --> pdb=" O PRO E4135 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N PHE E4141 " --> pdb=" O ARG E4137 " (cutoff:3.500A) removed outlier: 4.468A pdb=" N ASN E4142 " --> pdb=" O ASP E4138 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N VAL E4143 " --> pdb=" O ILE E4139 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N LEU E4146 " --> pdb=" O ASN E4142 " (cutoff:3.500A) Processing helix chain 'E' and resid 4157 through 4167 Processing helix chain 'E' and resid 4169 through 4174 removed outlier: 3.690A pdb=" N TYR E4173 " --> pdb=" O SER E4169 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N PHE E4174 " --> pdb=" O ILE E4170 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 4169 through 4174' Processing helix chain 'E' and resid 4199 through 4206 removed outlier: 3.774A pdb=" N ALA E4203 " --> pdb=" O GLU E4199 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N GLU E4206 " --> pdb=" O ARG E4202 " (cutoff:3.500A) Processing helix chain 'E' and resid 4207 through 4224 removed outlier: 3.785A pdb=" N SER E4213 " --> pdb=" O GLN E4209 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N VAL E4222 " --> pdb=" O ILE E4218 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ASN E4223 " --> pdb=" O PHE E4219 " (cutoff:3.500A) Processing helix chain 'E' and resid 4228 through 4250 removed outlier: 3.745A pdb=" N PHE E4234 " --> pdb=" O LYS E4230 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N PHE E4243 " --> pdb=" O GLU E4239 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N ALA E4249 " --> pdb=" O MET E4245 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N GLN E4250 " --> pdb=" O GLN E4246 " (cutoff:3.500A) Processing helix chain 'E' and resid 4321 through 4337 removed outlier: 3.696A pdb=" N UNK E4327 " --> pdb=" O UNK E4323 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N UNK E4332 " --> pdb=" O UNK E4328 " (cutoff:3.500A) Processing helix chain 'E' and resid 4543 through 4558 removed outlier: 3.814A pdb=" N TYR E4554 " --> pdb=" O LYS E4550 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N ASN E4558 " --> pdb=" O TYR E4554 " (cutoff:3.500A) Processing helix chain 'E' and resid 4558 through 4576 removed outlier: 3.551A pdb=" N ALA E4566 " --> pdb=" O LEU E4562 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N PHE E4571 " --> pdb=" O LEU E4567 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N ALA E4572 " --> pdb=" O PHE E4568 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ASN E4574 " --> pdb=" O ALA E4570 " (cutoff:3.500A) Processing helix chain 'E' and resid 4577 through 4580 removed outlier: 3.782A pdb=" N TYR E4580 " --> pdb=" O LEU E4577 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 4577 through 4580' Processing helix chain 'E' and resid 4643 through 4663 removed outlier: 3.570A pdb=" N LEU E4648 " --> pdb=" O TRP E4644 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N LEU E4649 " --> pdb=" O CYS E4645 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N CYS E4657 " --> pdb=" O VAL E4653 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ILE E4658 " --> pdb=" O ALA E4654 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N ILE E4659 " --> pdb=" O PHE E4655 " (cutoff:3.500A) Processing helix chain 'E' and resid 4665 through 4683 removed outlier: 3.634A pdb=" N ALA E4678 " --> pdb=" O GLU E4674 " (cutoff:3.500A) Processing helix chain 'E' and resid 4697 through 4702 Processing helix chain 'E' and resid 4703 through 4705 No H-bonds generated for 'chain 'E' and resid 4703 through 4705' Processing helix chain 'E' and resid 4710 through 4714 removed outlier: 3.841A pdb=" N SER E4713 " --> pdb=" O SER E4710 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N ASN E4714 " --> pdb=" O PHE E4711 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 4710 through 4714' Processing helix chain 'E' and resid 4719 through 4728 removed outlier: 3.628A pdb=" N LYS E4723 " --> pdb=" O PHE E4719 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N LEU E4725 " --> pdb=" O LYS E4721 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N ASP E4726 " --> pdb=" O ARG E4722 " (cutoff:3.500A) Processing helix chain 'E' and resid 4733 through 4741 Processing helix chain 'E' and resid 4751 through 4755 removed outlier: 3.975A pdb=" N GLU E4755 " --> pdb=" O ALA E4752 " (cutoff:3.500A) Processing helix chain 'E' and resid 4772 through 4784 Processing helix chain 'E' and resid 4786 through 4801 removed outlier: 3.553A pdb=" N SER E4799 " --> pdb=" O TYR E4795 " (cutoff:3.500A) Processing helix chain 'E' and resid 4802 through 4804 No H-bonds generated for 'chain 'E' and resid 4802 through 4804' Processing helix chain 'E' and resid 4810 through 4814 Processing helix chain 'E' and resid 4815 through 4820 removed outlier: 3.976A pdb=" N VAL E4820 " --> pdb=" O ILE E4816 " (cutoff:3.500A) Processing helix chain 'E' and resid 4820 through 4833 removed outlier: 3.688A pdb=" N ILE E4826 " --> pdb=" O THR E4822 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N VAL E4830 " --> pdb=" O ILE E4826 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N THR E4831 " --> pdb=" O LEU E4827 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N ASN E4833 " --> pdb=" O SER E4829 " (cutoff:3.500A) Processing helix chain 'E' and resid 4833 through 4858 removed outlier: 4.317A pdb=" N MET E4839 " --> pdb=" O LYS E4835 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N THR E4840 " --> pdb=" O GLN E4836 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N VAL E4848 " --> pdb=" O LEU E4844 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N VAL E4853 " --> pdb=" O TYR E4849 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N VAL E4854 " --> pdb=" O LEU E4850 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N ALA E4855 " --> pdb=" O TYR E4851 " (cutoff:3.500A) Processing helix chain 'E' and resid 4859 through 4863 removed outlier: 4.169A pdb=" N TYR E4863 " --> pdb=" O ARG E4860 " (cutoff:3.500A) Processing helix chain 'E' and resid 4878 through 4890 removed outlier: 3.535A pdb=" N CYS E4882 " --> pdb=" O ASP E4878 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N MET E4887 " --> pdb=" O TYR E4883 " (cutoff:3.500A) Processing helix chain 'E' and resid 4909 through 4925 removed outlier: 3.781A pdb=" N ARG E4913 " --> pdb=" O TYR E4909 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N VAL E4914 " --> pdb=" O GLU E4910 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N ILE E4918 " --> pdb=" O VAL E4914 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N PHE E4923 " --> pdb=" O THR E4919 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ILE E4925 " --> pdb=" O PHE E4921 " (cutoff:3.500A) Processing helix chain 'E' and resid 4927 through 4953 removed outlier: 3.748A pdb=" N ILE E4936 " --> pdb=" O ILE E4932 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL E4950 " --> pdb=" O GLN E4946 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS E4951 " --> pdb=" O GLN E4947 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N GLU E4952 " --> pdb=" O GLU E4948 " (cutoff:3.500A) Processing helix chain 'E' and resid 4964 through 4969 removed outlier: 4.070A pdb=" N PHE E4968 " --> pdb=" O GLY E4964 " (cutoff:3.500A) Processing helix chain 'E' and resid 4973 through 4981 removed outlier: 3.543A pdb=" N LEU E4980 " --> pdb=" O GLU E4976 " (cutoff:3.500A) Processing helix chain 'E' and resid 4986 through 4998 removed outlier: 3.683A pdb=" N PHE E4990 " --> pdb=" O ALA E4986 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ILE E4996 " --> pdb=" O LEU E4992 " (cutoff:3.500A) Processing helix chain 'E' and resid 5006 through 5017 removed outlier: 3.597A pdb=" N GLN E5015 " --> pdb=" O TRP E5011 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'F' and resid 21 through 23 Processing sheet with id=AA2, first strand: chain 'F' and resid 28 through 30 Processing sheet with id=AA3, first strand: chain 'A' and resid 21 through 23 Processing sheet with id=AA4, first strand: chain 'A' and resid 28 through 30 Processing sheet with id=AA5, first strand: chain 'H' and resid 21 through 23 Processing sheet with id=AA6, first strand: chain 'H' and resid 28 through 30 Processing sheet with id=AA7, first strand: chain 'J' and resid 21 through 23 Processing sheet with id=AA8, first strand: chain 'J' and resid 28 through 30 Processing sheet with id=AA9, first strand: chain 'B' and resid 169 through 173 removed outlier: 4.410A pdb=" N GLN B 71 " --> pdb=" O LEU B 108 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG B 110 " --> pdb=" O LEU B 69 " (cutoff:3.500A) removed outlier: 5.370A pdb=" N LEU B 69 " --> pdb=" O ARG B 110 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N GLU B 19 " --> pdb=" O CYS B 206 " (cutoff:3.500A) removed outlier: 7.037A pdb=" N VAL B 21 " --> pdb=" O PRO B 204 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'B' and resid 24 through 27 removed outlier: 3.563A pdb=" N ALA B 26 " --> pdb=" O LEU B 33 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'B' and resid 181 through 184 removed outlier: 3.558A pdb=" N GLN B 190 " --> pdb=" O SER B 183 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'B' and resid 280 through 284 Processing sheet with id=AB4, first strand: chain 'B' and resid 230 through 233 Processing sheet with id=AB5, first strand: chain 'B' and resid 290 through 292 removed outlier: 3.748A pdb=" N VAL B 300 " --> pdb=" O ALA B 292 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'B' and resid 314 through 317 Processing sheet with id=AB7, first strand: chain 'B' and resid 358 through 359 Processing sheet with id=AB8, first strand: chain 'B' and resid 634 through 639 removed outlier: 4.148A pdb=" N GLN B 634 " --> pdb=" O HIS B1640 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N ASN B 636 " --> pdb=" O ALA B1638 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ALA B1638 " --> pdb=" O ASN B 636 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ARG B1646 " --> pdb=" O ILE B1641 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'B' and resid 713 through 716 removed outlier: 3.816A pdb=" N VAL B 781 " --> pdb=" O ILE B 644 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ILE B 644 " --> pdb=" O VAL B 781 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N PHE B 783 " --> pdb=" O THR B 642 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'B' and resid 763 through 768 removed outlier: 5.978A pdb=" N GLY B 766 " --> pdb=" O PHE B 757 " (cutoff:3.500A) removed outlier: 4.133A pdb=" N PHE B 757 " --> pdb=" O GLY B 766 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ASP B 742 " --> pdb=" O VAL B 668 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N CYS B 746 " --> pdb=" O PHE B 664 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'B' and resid 839 through 840 removed outlier: 3.580A pdb=" N PHE B1090 " --> pdb=" O CYS B1151 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'B' and resid 892 through 893 removed outlier: 6.395A pdb=" N THR B 892 " --> pdb=" O HIS B 904 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC3 Processing sheet with id=AC4, first strand: chain 'B' and resid 940 through 941 Processing sheet with id=AC5, first strand: chain 'B' and resid 1136 through 1138 removed outlier: 3.784A pdb=" N ARG B1101 " --> pdb=" O SER B1193 " (cutoff:3.500A) removed outlier: 5.536A pdb=" N ILE B1074 " --> pdb=" O SER B1239 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N SER B1604 " --> pdb=" O LYS B1240 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'B' and resid 1255 through 1259 removed outlier: 3.914A pdb=" N GLU B1256 " --> pdb=" O ALA B1273 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'B' and resid 1459 through 1461 removed outlier: 3.948A pdb=" N UNK B1287 " --> pdb=" O UNK B1460 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'B' and resid 1293 through 1294 Processing sheet with id=AC9, first strand: chain 'B' and resid 1515 through 1518 removed outlier: 3.627A pdb=" N UNK B1518 " --> pdb=" O UNK B1527 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'B' and resid 1734 through 1736 removed outlier: 6.560A pdb=" N TYR B1734 " --> pdb=" O TYR B2142 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD1 Processing sheet with id=AD2, first strand: chain 'B' and resid 2776 through 2777 removed outlier: 6.075A pdb=" N SER B2776 " --> pdb=" O HIS B2788 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD2 Processing sheet with id=AD3, first strand: chain 'B' and resid 4178 through 4183 Processing sheet with id=AD4, first strand: chain 'I' and resid 169 through 173 removed outlier: 4.411A pdb=" N GLN I 71 " --> pdb=" O LEU I 108 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG I 110 " --> pdb=" O LEU I 69 " (cutoff:3.500A) removed outlier: 5.370A pdb=" N LEU I 69 " --> pdb=" O ARG I 110 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N GLU I 19 " --> pdb=" O CYS I 206 " (cutoff:3.500A) removed outlier: 7.038A pdb=" N VAL I 21 " --> pdb=" O PRO I 204 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'I' and resid 24 through 27 removed outlier: 3.563A pdb=" N ALA I 26 " --> pdb=" O LEU I 33 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'I' and resid 181 through 184 removed outlier: 3.558A pdb=" N GLN I 190 " --> pdb=" O SER I 183 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'I' and resid 280 through 284 Processing sheet with id=AD8, first strand: chain 'I' and resid 230 through 233 Processing sheet with id=AD9, first strand: chain 'I' and resid 290 through 292 removed outlier: 3.747A pdb=" N VAL I 300 " --> pdb=" O ALA I 292 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'I' and resid 314 through 317 Processing sheet with id=AE2, first strand: chain 'I' and resid 358 through 359 Processing sheet with id=AE3, first strand: chain 'I' and resid 634 through 639 removed outlier: 4.148A pdb=" N GLN I 634 " --> pdb=" O HIS I1640 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N ASN I 636 " --> pdb=" O ALA I1638 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ALA I1638 " --> pdb=" O ASN I 636 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ARG I1646 " --> pdb=" O ILE I1641 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'I' and resid 713 through 716 removed outlier: 3.816A pdb=" N VAL I 781 " --> pdb=" O ILE I 644 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N ILE I 644 " --> pdb=" O VAL I 781 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N PHE I 783 " --> pdb=" O THR I 642 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'I' and resid 763 through 768 removed outlier: 5.979A pdb=" N GLY I 766 " --> pdb=" O PHE I 757 " (cutoff:3.500A) removed outlier: 4.133A pdb=" N PHE I 757 " --> pdb=" O GLY I 766 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ASP I 742 " --> pdb=" O VAL I 668 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N CYS I 746 " --> pdb=" O PHE I 664 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'I' and resid 839 through 840 removed outlier: 3.581A pdb=" N PHE I1090 " --> pdb=" O CYS I1151 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'I' and resid 892 through 893 removed outlier: 6.395A pdb=" N THR I 892 " --> pdb=" O HIS I 904 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE7 Processing sheet with id=AE8, first strand: chain 'I' and resid 940 through 941 Processing sheet with id=AE9, first strand: chain 'I' and resid 1136 through 1138 removed outlier: 3.784A pdb=" N ARG I1101 " --> pdb=" O SER I1193 " (cutoff:3.500A) removed outlier: 5.536A pdb=" N ILE I1074 " --> pdb=" O SER I1239 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N SER I1604 " --> pdb=" O LYS I1240 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'I' and resid 1255 through 1259 removed outlier: 3.914A pdb=" N GLU I1256 " --> pdb=" O ALA I1273 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'I' and resid 1459 through 1461 removed outlier: 3.949A pdb=" N UNK I1287 " --> pdb=" O UNK I1460 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'I' and resid 1293 through 1294 Processing sheet with id=AF4, first strand: chain 'I' and resid 1515 through 1518 removed outlier: 3.627A pdb=" N UNK I1518 " --> pdb=" O UNK I1527 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'I' and resid 1734 through 1736 removed outlier: 6.560A pdb=" N TYR I1734 " --> pdb=" O TYR I2142 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF5 Processing sheet with id=AF6, first strand: chain 'I' and resid 2776 through 2777 removed outlier: 6.075A pdb=" N SER I2776 " --> pdb=" O HIS I2788 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF6 Processing sheet with id=AF7, first strand: chain 'I' and resid 4178 through 4183 Processing sheet with id=AF8, first strand: chain 'G' and resid 169 through 173 removed outlier: 4.410A pdb=" N GLN G 71 " --> pdb=" O LEU G 108 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG G 110 " --> pdb=" O LEU G 69 " (cutoff:3.500A) removed outlier: 5.370A pdb=" N LEU G 69 " --> pdb=" O ARG G 110 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N GLU G 19 " --> pdb=" O CYS G 206 " (cutoff:3.500A) removed outlier: 7.037A pdb=" N VAL G 21 " --> pdb=" O PRO G 204 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'G' and resid 24 through 27 removed outlier: 3.563A pdb=" N ALA G 26 " --> pdb=" O LEU G 33 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'G' and resid 181 through 184 removed outlier: 3.558A pdb=" N GLN G 190 " --> pdb=" O SER G 183 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'G' and resid 280 through 284 Processing sheet with id=AG3, first strand: chain 'G' and resid 230 through 233 Processing sheet with id=AG4, first strand: chain 'G' and resid 290 through 292 removed outlier: 3.748A pdb=" N VAL G 300 " --> pdb=" O ALA G 292 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'G' and resid 314 through 317 Processing sheet with id=AG6, first strand: chain 'G' and resid 358 through 359 Processing sheet with id=AG7, first strand: chain 'G' and resid 634 through 639 removed outlier: 4.148A pdb=" N GLN G 634 " --> pdb=" O HIS G1640 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N ASN G 636 " --> pdb=" O ALA G1638 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ALA G1638 " --> pdb=" O ASN G 636 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ARG G1646 " --> pdb=" O ILE G1641 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'G' and resid 713 through 716 removed outlier: 3.815A pdb=" N VAL G 781 " --> pdb=" O ILE G 644 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ILE G 644 " --> pdb=" O VAL G 781 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N PHE G 783 " --> pdb=" O THR G 642 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'G' and resid 763 through 768 removed outlier: 5.978A pdb=" N GLY G 766 " --> pdb=" O PHE G 757 " (cutoff:3.500A) removed outlier: 4.133A pdb=" N PHE G 757 " --> pdb=" O GLY G 766 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ASP G 742 " --> pdb=" O VAL G 668 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N CYS G 746 " --> pdb=" O PHE G 664 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'G' and resid 839 through 840 removed outlier: 3.580A pdb=" N PHE G1090 " --> pdb=" O CYS G1151 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'G' and resid 892 through 893 removed outlier: 6.395A pdb=" N THR G 892 " --> pdb=" O HIS G 904 " (cutoff:3.500A) No H-bonds generated for sheet with id=AH2 Processing sheet with id=AH3, first strand: chain 'G' and resid 940 through 941 Processing sheet with id=AH4, first strand: chain 'G' and resid 1136 through 1138 removed outlier: 3.784A pdb=" N ARG G1101 " --> pdb=" O SER G1193 " (cutoff:3.500A) removed outlier: 5.536A pdb=" N ILE G1074 " --> pdb=" O SER G1239 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N SER G1604 " --> pdb=" O LYS G1240 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'G' and resid 1255 through 1259 removed outlier: 3.914A pdb=" N GLU G1256 " --> pdb=" O ALA G1273 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'G' and resid 1459 through 1461 removed outlier: 3.948A pdb=" N UNK G1287 " --> pdb=" O UNK G1460 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'G' and resid 1293 through 1294 Processing sheet with id=AH8, first strand: chain 'G' and resid 1515 through 1518 removed outlier: 3.627A pdb=" N UNK G1518 " --> pdb=" O UNK G1527 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'G' and resid 1734 through 1736 removed outlier: 6.561A pdb=" N TYR G1734 " --> pdb=" O TYR G2142 " (cutoff:3.500A) No H-bonds generated for sheet with id=AH9 Processing sheet with id=AI1, first strand: chain 'G' and resid 2776 through 2777 removed outlier: 6.075A pdb=" N SER G2776 " --> pdb=" O HIS G2788 " (cutoff:3.500A) No H-bonds generated for sheet with id=AI1 Processing sheet with id=AI2, first strand: chain 'G' and resid 4178 through 4183 Processing sheet with id=AI3, first strand: chain 'E' and resid 169 through 173 removed outlier: 4.411A pdb=" N GLN E 71 " --> pdb=" O LEU E 108 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ARG E 110 " --> pdb=" O LEU E 69 " (cutoff:3.500A) removed outlier: 5.369A pdb=" N LEU E 69 " --> pdb=" O ARG E 110 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N GLU E 19 " --> pdb=" O CYS E 206 " (cutoff:3.500A) removed outlier: 7.037A pdb=" N VAL E 21 " --> pdb=" O PRO E 204 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'E' and resid 24 through 27 removed outlier: 3.563A pdb=" N ALA E 26 " --> pdb=" O LEU E 33 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'E' and resid 181 through 184 removed outlier: 3.559A pdb=" N GLN E 190 " --> pdb=" O SER E 183 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'E' and resid 280 through 284 Processing sheet with id=AI7, first strand: chain 'E' and resid 230 through 233 Processing sheet with id=AI8, first strand: chain 'E' and resid 290 through 292 removed outlier: 3.748A pdb=" N VAL E 300 " --> pdb=" O ALA E 292 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'E' and resid 314 through 317 Processing sheet with id=AJ1, first strand: chain 'E' and resid 358 through 359 Processing sheet with id=AJ2, first strand: chain 'E' and resid 634 through 639 removed outlier: 4.148A pdb=" N GLN E 634 " --> pdb=" O HIS E1640 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N ASN E 636 " --> pdb=" O ALA E1638 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ALA E1638 " --> pdb=" O ASN E 636 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ARG E1646 " --> pdb=" O ILE E1641 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'E' and resid 713 through 716 removed outlier: 3.816A pdb=" N VAL E 781 " --> pdb=" O ILE E 644 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ILE E 644 " --> pdb=" O VAL E 781 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N PHE E 783 " --> pdb=" O THR E 642 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'E' and resid 763 through 768 removed outlier: 5.977A pdb=" N GLY E 766 " --> pdb=" O PHE E 757 " (cutoff:3.500A) removed outlier: 4.133A pdb=" N PHE E 757 " --> pdb=" O GLY E 766 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ASP E 742 " --> pdb=" O VAL E 668 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N CYS E 746 " --> pdb=" O PHE E 664 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'E' and resid 839 through 840 removed outlier: 3.581A pdb=" N PHE E1090 " --> pdb=" O CYS E1151 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'E' and resid 892 through 893 removed outlier: 6.395A pdb=" N THR E 892 " --> pdb=" O HIS E 904 " (cutoff:3.500A) No H-bonds generated for sheet with id=AJ6 Processing sheet with id=AJ7, first strand: chain 'E' and resid 940 through 941 Processing sheet with id=AJ8, first strand: chain 'E' and resid 1136 through 1138 removed outlier: 3.784A pdb=" N ARG E1101 " --> pdb=" O SER E1193 " (cutoff:3.500A) removed outlier: 5.536A pdb=" N ILE E1074 " --> pdb=" O SER E1239 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N SER E1604 " --> pdb=" O LYS E1240 " (cutoff:3.500A) Processing sheet with id=AJ9, first strand: chain 'E' and resid 1255 through 1259 removed outlier: 3.915A pdb=" N GLU E1256 " --> pdb=" O ALA E1273 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 'E' and resid 1459 through 1461 removed outlier: 3.948A pdb=" N UNK E1287 " --> pdb=" O UNK E1460 " (cutoff:3.500A) Processing sheet with id=AK2, first strand: chain 'E' and resid 1293 through 1294 Processing sheet with id=AK3, first strand: chain 'E' and resid 1515 through 1518 removed outlier: 3.627A pdb=" N UNK E1518 " --> pdb=" O UNK E1527 " (cutoff:3.500A) Processing sheet with id=AK4, first strand: chain 'E' and resid 1734 through 1736 removed outlier: 6.560A pdb=" N TYR E1734 " --> pdb=" O TYR E2142 " (cutoff:3.500A) No H-bonds generated for sheet with id=AK4 Processing sheet with id=AK5, first strand: chain 'E' and resid 2776 through 2777 removed outlier: 6.076A pdb=" N SER E2776 " --> pdb=" O HIS E2788 " (cutoff:3.500A) No H-bonds generated for sheet with id=AK5 Processing sheet with id=AK6, first strand: chain 'E' and resid 4178 through 4183 4763 hydrogen bonds defined for protein. 13740 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: 82.70 Time building geometry restraints manager: 36.16 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 41078 1.34 - 1.46: 25770 1.46 - 1.58: 55660 1.58 - 1.70: 0 1.70 - 1.82: 1020 Bond restraints: 123528 Sorted by residual: bond pdb=" C LEU G2023 " pdb=" N PRO G2024 " ideal model delta sigma weight residual 1.334 1.389 -0.055 2.34e-02 1.83e+03 5.59e+00 bond pdb=" C LEU I2023 " pdb=" N PRO I2024 " ideal model delta sigma weight residual 1.334 1.389 -0.055 2.34e-02 1.83e+03 5.59e+00 bond pdb=" C LEU E2023 " pdb=" N PRO E2024 " ideal model delta sigma weight residual 1.334 1.389 -0.055 2.34e-02 1.83e+03 5.59e+00 bond pdb=" C LEU B2023 " pdb=" N PRO B2024 " ideal model delta sigma weight residual 1.334 1.389 -0.055 2.34e-02 1.83e+03 5.59e+00 bond pdb=" C ILE B 644 " pdb=" N ARG B 645 " ideal model delta sigma weight residual 1.331 1.379 -0.048 2.07e-02 2.33e+03 5.44e+00 ... (remaining 123523 not shown) Histogram of bond angle deviations from ideal: 98.54 - 106.41: 3519 106.41 - 114.28: 71088 114.28 - 122.15: 69379 122.15 - 130.02: 23696 130.02 - 137.90: 754 Bond angle restraints: 168436 Sorted by residual: angle pdb=" N ILE G4960 " pdb=" CA ILE G4960 " pdb=" C ILE G4960 " ideal model delta sigma weight residual 111.67 105.30 6.37 9.50e-01 1.11e+00 4.50e+01 angle pdb=" N ILE E4960 " pdb=" CA ILE E4960 " pdb=" C ILE E4960 " ideal model delta sigma weight residual 111.67 105.33 6.34 9.50e-01 1.11e+00 4.46e+01 angle pdb=" N ILE I4960 " pdb=" CA ILE I4960 " pdb=" C ILE I4960 " ideal model delta sigma weight residual 111.67 105.33 6.34 9.50e-01 1.11e+00 4.46e+01 angle pdb=" N ILE B4960 " pdb=" CA ILE B4960 " pdb=" C ILE B4960 " ideal model delta sigma weight residual 111.67 105.33 6.34 9.50e-01 1.11e+00 4.46e+01 angle pdb=" C GLN B2291 " pdb=" N GLU B2292 " pdb=" CA GLU B2292 " ideal model delta sigma weight residual 121.54 132.43 -10.89 1.91e+00 2.74e-01 3.25e+01 ... (remaining 168431 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.49: 70562 15.49 - 30.97: 2341 30.97 - 46.46: 653 46.46 - 61.95: 80 61.95 - 77.43: 96 Dihedral angle restraints: 73732 sinusoidal: 23656 harmonic: 50076 Sorted by residual: dihedral pdb=" CA LEU G2472 " pdb=" C LEU G2472 " pdb=" N PRO G2473 " pdb=" CA PRO G2473 " ideal model delta harmonic sigma weight residual -180.00 -128.82 -51.18 0 5.00e+00 4.00e-02 1.05e+02 dihedral pdb=" CA LEU B2472 " pdb=" C LEU B2472 " pdb=" N PRO B2473 " pdb=" CA PRO B2473 " ideal model delta harmonic sigma weight residual 180.00 -128.84 -51.16 0 5.00e+00 4.00e-02 1.05e+02 dihedral pdb=" CA LEU E2472 " pdb=" C LEU E2472 " pdb=" N PRO E2473 " pdb=" CA PRO E2473 " ideal model delta harmonic sigma weight residual -180.00 -128.84 -51.16 0 5.00e+00 4.00e-02 1.05e+02 ... (remaining 73729 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.087: 18301 0.087 - 0.173: 1277 0.173 - 0.260: 86 0.260 - 0.347: 28 0.347 - 0.434: 12 Chirality restraints: 19704 Sorted by residual: chirality pdb=" CA PHE B4959 " pdb=" N PHE B4959 " pdb=" C PHE B4959 " pdb=" CB PHE B4959 " both_signs ideal model delta sigma weight residual False 2.51 2.08 0.43 2.00e-01 2.50e+01 4.70e+00 chirality pdb=" CA PHE I4959 " pdb=" N PHE I4959 " pdb=" C PHE I4959 " pdb=" CB PHE I4959 " both_signs ideal model delta sigma weight residual False 2.51 2.08 0.43 2.00e-01 2.50e+01 4.69e+00 chirality pdb=" CA PHE G4959 " pdb=" N PHE G4959 " pdb=" C PHE G4959 " pdb=" CB PHE G4959 " both_signs ideal model delta sigma weight residual False 2.51 2.08 0.43 2.00e-01 2.50e+01 4.69e+00 ... (remaining 19701 not shown) Planarity restraints: 22192 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C TRP G2807 " -0.062 5.00e-02 4.00e+02 9.37e-02 1.40e+01 pdb=" N PRO G2808 " 0.162 5.00e-02 4.00e+02 pdb=" CA PRO G2808 " -0.048 5.00e-02 4.00e+02 pdb=" CD PRO G2808 " -0.051 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C TRP I2807 " 0.062 5.00e-02 4.00e+02 9.36e-02 1.40e+01 pdb=" N PRO I2808 " -0.162 5.00e-02 4.00e+02 pdb=" CA PRO I2808 " 0.048 5.00e-02 4.00e+02 pdb=" CD PRO I2808 " 0.051 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C TRP B2807 " 0.062 5.00e-02 4.00e+02 9.36e-02 1.40e+01 pdb=" N PRO B2808 " -0.162 5.00e-02 4.00e+02 pdb=" CA PRO B2808 " 0.048 5.00e-02 4.00e+02 pdb=" CD PRO B2808 " 0.051 5.00e-02 4.00e+02 ... (remaining 22189 not shown) Histogram of nonbonded interaction distances: 1.37 - 2.08: 16 2.08 - 2.78: 30473 2.78 - 3.49: 156107 3.49 - 4.19: 268413 4.19 - 4.90: 443117 Nonbonded interactions: 898126 Sorted by model distance: nonbonded pdb=" CB UNK I1297 " pdb=" O UNK I1452 " model vdw 1.373 3.440 nonbonded pdb=" CB UNK G1297 " pdb=" O UNK G1452 " model vdw 1.373 3.440 nonbonded pdb=" CB UNK B1297 " pdb=" O UNK B1452 " model vdw 1.373 3.440 nonbonded pdb=" CB UNK E1297 " pdb=" O UNK E1452 " model vdw 1.373 3.440 nonbonded pdb=" O UNK B3557 " pdb=" CB UNK B3561 " model vdw 1.374 3.440 ... (remaining 898121 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: 2.840 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.550 Construct map_model_manager: 0.140 Extract box with map and model: 17.520 Check model and map are aligned: 1.320 Set scattering table: 0.820 Process input model: 283.820 Find NCS groups from input model: 5.840 Set up NCS constraints: 0.610 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.200 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 315.670 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7372 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 0.055 123528 Z= 0.255 Angle : 0.857 17.201 168436 Z= 0.445 Chirality : 0.048 0.434 19704 Planarity : 0.007 0.094 22192 Dihedral : 9.915 77.433 41164 Min Nonbonded Distance : 1.373 Molprobity Statistics. All-atom Clashscore : 4.79 Ramachandran Plot: Outliers : 0.18 % Allowed : 10.21 % Favored : 89.62 % Rotamer: Outliers : 0.58 % Allowed : 2.81 % Favored : 96.61 % Cbeta Deviations : 0.02 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 2.44 % Twisted General : 0.22 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -5.04 (0.05), residues: 13356 helix: -3.83 (0.04), residues: 5444 sheet: -2.38 (0.16), residues: 948 loop : -3.08 (0.06), residues: 6964 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.003 TRP B5019 HIS 0.012 0.002 HIS G 720 PHE 0.032 0.002 PHE G2012 TYR 0.027 0.002 TYR I1711 ARG 0.011 0.001 ARG G 392 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26712 Ramachandran restraints generated. 13356 Oldfield, 0 Emsley, 13356 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26712 Ramachandran restraints generated. 13356 Oldfield, 0 Emsley, 13356 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2356 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 60 poor density : 2296 time to evaluate : 8.158 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: 0.9005 (tttm) cc_final: 0.8663 (ttmm) REVERT: H 73 LYS cc_start: 0.9004 (tttm) cc_final: 0.8751 (ttmm) REVERT: B 195 PHE cc_start: 0.5754 (m-10) cc_final: 0.5327 (m-10) REVERT: B 384 MET cc_start: 0.8867 (ptm) cc_final: 0.8566 (ppp) REVERT: B 606 LEU cc_start: 0.9315 (tp) cc_final: 0.8940 (tp) REVERT: B 737 LEU cc_start: 0.7940 (mt) cc_final: 0.7477 (pt) REVERT: B 1600 LEU cc_start: 0.7730 (OUTLIER) cc_final: 0.7227 (pt) REVERT: B 1712 TYR cc_start: 0.7164 (m-80) cc_final: 0.6777 (m-10) REVERT: B 2101 MET cc_start: 0.8527 (ttp) cc_final: 0.8271 (tmm) REVERT: B 2195 PRO cc_start: 0.8636 (Cg_exo) cc_final: 0.8365 (Cg_endo) REVERT: B 3663 LEU cc_start: 0.5794 (OUTLIER) cc_final: 0.5447 (mt) REVERT: B 3758 MET cc_start: 0.8651 (mmm) cc_final: 0.8217 (mmm) REVERT: B 3780 LEU cc_start: 0.9470 (mp) cc_final: 0.8961 (mp) REVERT: B 3844 LEU cc_start: 0.8754 (mt) cc_final: 0.8460 (mt) REVERT: B 3875 MET cc_start: 0.8933 (mmm) cc_final: 0.8511 (mmm) REVERT: B 3912 THR cc_start: 0.8080 (m) cc_final: 0.7855 (p) REVERT: B 3916 ILE cc_start: 0.9304 (mt) cc_final: 0.9082 (tt) REVERT: B 4027 LEU cc_start: 0.9355 (mt) cc_final: 0.8619 (tp) REVERT: B 4097 MET cc_start: 0.7646 (mmp) cc_final: 0.7225 (mmm) REVERT: B 4142 ASN cc_start: 0.8393 (m-40) cc_final: 0.8024 (m110) REVERT: B 4146 LEU cc_start: 0.9278 (tp) cc_final: 0.9031 (tp) REVERT: B 4170 ILE cc_start: 0.9041 (mt) cc_final: 0.8664 (tp) REVERT: B 4982 GLU cc_start: 0.7998 (OUTLIER) cc_final: 0.7493 (mm-30) REVERT: B 5013 MET cc_start: 0.7980 (mtp) cc_final: 0.7656 (ttp) REVERT: I 195 PHE cc_start: 0.5634 (m-10) cc_final: 0.5106 (m-80) REVERT: I 384 MET cc_start: 0.8866 (ptm) cc_final: 0.8550 (ppp) REVERT: I 606 LEU cc_start: 0.9304 (tp) cc_final: 0.9065 (tp) REVERT: I 737 LEU cc_start: 0.7835 (mt) cc_final: 0.7511 (pp) REVERT: I 1600 LEU cc_start: 0.7774 (OUTLIER) cc_final: 0.7268 (pt) REVERT: I 1712 TYR cc_start: 0.7151 (m-80) cc_final: 0.6769 (m-10) REVERT: I 2101 MET cc_start: 0.8520 (ttp) cc_final: 0.8283 (tmm) REVERT: I 2195 PRO cc_start: 0.8622 (Cg_exo) cc_final: 0.8367 (Cg_endo) REVERT: I 3663 LEU cc_start: 0.5735 (OUTLIER) cc_final: 0.5419 (mt) REVERT: I 3758 MET cc_start: 0.8644 (mmm) cc_final: 0.8432 (mmm) REVERT: I 3780 LEU cc_start: 0.9465 (mp) cc_final: 0.8980 (mp) REVERT: I 3844 LEU cc_start: 0.8778 (mt) cc_final: 0.8456 (mt) REVERT: I 3875 MET cc_start: 0.8816 (mmm) cc_final: 0.8458 (mmm) REVERT: I 3912 THR cc_start: 0.8079 (m) cc_final: 0.7845 (p) REVERT: I 3916 ILE cc_start: 0.9276 (mt) cc_final: 0.9045 (tt) REVERT: I 4027 LEU cc_start: 0.9333 (mt) cc_final: 0.8624 (tp) REVERT: I 4097 MET cc_start: 0.7733 (mmp) cc_final: 0.7341 (mmm) REVERT: I 4146 LEU cc_start: 0.9280 (tp) cc_final: 0.9041 (tp) REVERT: I 4170 ILE cc_start: 0.9037 (mt) cc_final: 0.8665 (tp) REVERT: I 4963 ILE cc_start: 0.8566 (mp) cc_final: 0.8275 (mt) REVERT: I 4982 GLU cc_start: 0.7971 (OUTLIER) cc_final: 0.7529 (mm-30) REVERT: I 5013 MET cc_start: 0.7961 (mtp) cc_final: 0.7649 (ttp) REVERT: G 195 PHE cc_start: 0.5737 (m-10) cc_final: 0.5330 (m-10) REVERT: G 384 MET cc_start: 0.8838 (ptm) cc_final: 0.8557 (ppp) REVERT: G 606 LEU cc_start: 0.9324 (tp) cc_final: 0.8932 (tp) REVERT: G 737 LEU cc_start: 0.7837 (mt) cc_final: 0.7513 (pp) REVERT: G 1600 LEU cc_start: 0.7729 (OUTLIER) cc_final: 0.7221 (pt) REVERT: G 1712 TYR cc_start: 0.7162 (m-80) cc_final: 0.6766 (m-10) REVERT: G 2101 MET cc_start: 0.8529 (ttp) cc_final: 0.8294 (tmm) REVERT: G 2195 PRO cc_start: 0.8641 (Cg_exo) cc_final: 0.8365 (Cg_endo) REVERT: G 3663 LEU cc_start: 0.5781 (OUTLIER) cc_final: 0.5442 (mt) REVERT: G 3758 MET cc_start: 0.8634 (mmm) cc_final: 0.8372 (mmm) REVERT: G 3780 LEU cc_start: 0.9475 (mp) cc_final: 0.8969 (mp) REVERT: G 3844 LEU cc_start: 0.8794 (mt) cc_final: 0.8505 (mt) REVERT: G 3875 MET cc_start: 0.8819 (mmm) cc_final: 0.8465 (mmm) REVERT: G 3912 THR cc_start: 0.8082 (m) cc_final: 0.7855 (p) REVERT: G 3916 ILE cc_start: 0.9276 (mt) cc_final: 0.9064 (tt) REVERT: G 4027 LEU cc_start: 0.9339 (mt) cc_final: 0.8609 (tp) REVERT: G 4097 MET cc_start: 0.7726 (mmp) cc_final: 0.7333 (mmm) REVERT: G 4142 ASN cc_start: 0.8388 (m-40) cc_final: 0.7998 (m110) REVERT: G 4146 LEU cc_start: 0.9283 (tp) cc_final: 0.9041 (tp) REVERT: G 4170 ILE cc_start: 0.9036 (mt) cc_final: 0.8654 (tp) REVERT: G 4963 ILE cc_start: 0.8567 (mp) cc_final: 0.8313 (mt) REVERT: G 4982 GLU cc_start: 0.7973 (OUTLIER) cc_final: 0.7534 (mm-30) REVERT: G 5013 MET cc_start: 0.7962 (mtp) cc_final: 0.7645 (ttp) REVERT: E 195 PHE cc_start: 0.5676 (m-10) cc_final: 0.5198 (m-80) REVERT: E 384 MET cc_start: 0.8876 (ptm) cc_final: 0.8528 (ppp) REVERT: E 468 LEU cc_start: 0.9120 (mt) cc_final: 0.8891 (mm) REVERT: E 606 LEU cc_start: 0.9314 (tp) cc_final: 0.9087 (tp) REVERT: E 737 LEU cc_start: 0.7974 (mt) cc_final: 0.7552 (pp) REVERT: E 1600 LEU cc_start: 0.7851 (OUTLIER) cc_final: 0.7385 (pt) REVERT: E 1712 TYR cc_start: 0.7051 (m-80) cc_final: 0.6658 (m-10) REVERT: E 2101 MET cc_start: 0.8493 (ttp) cc_final: 0.8212 (tmm) REVERT: E 2195 PRO cc_start: 0.8633 (Cg_exo) cc_final: 0.8335 (Cg_endo) REVERT: E 3663 LEU cc_start: 0.5682 (OUTLIER) cc_final: 0.5414 (mt) REVERT: E 3757 GLU cc_start: 0.9157 (tp30) cc_final: 0.8878 (tm-30) REVERT: E 3758 MET cc_start: 0.8641 (mmm) cc_final: 0.8424 (mmm) REVERT: E 3844 LEU cc_start: 0.8773 (mt) cc_final: 0.8446 (mt) REVERT: E 3875 MET cc_start: 0.8876 (mmm) cc_final: 0.8530 (mmm) REVERT: E 3912 THR cc_start: 0.8058 (m) cc_final: 0.7807 (p) REVERT: E 3916 ILE cc_start: 0.9270 (mt) cc_final: 0.9054 (tt) REVERT: E 4027 LEU cc_start: 0.9330 (mt) cc_final: 0.8617 (tp) REVERT: E 4097 MET cc_start: 0.7731 (mmp) cc_final: 0.7352 (mmm) REVERT: E 4142 ASN cc_start: 0.8257 (m-40) cc_final: 0.7943 (m110) REVERT: E 4146 LEU cc_start: 0.9287 (tp) cc_final: 0.9049 (tp) REVERT: E 4170 ILE cc_start: 0.9032 (mt) cc_final: 0.8658 (tp) REVERT: E 4963 ILE cc_start: 0.8543 (mp) cc_final: 0.8257 (mt) REVERT: E 4982 GLU cc_start: 0.7934 (OUTLIER) cc_final: 0.7501 (mm-30) REVERT: E 5013 MET cc_start: 0.7917 (mtp) cc_final: 0.7553 (ttp) outliers start: 60 outliers final: 24 residues processed: 2351 average time/residue: 1.0405 time to fit residues: 4275.8040 Evaluate side-chains 1255 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 1219 time to evaluate : 8.958 ------------------------------------------------------------------------------- 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: 10.0000 chunk 30 optimal weight: 20.0000 chunk 16 optimal weight: 8.9990 chunk 10 optimal weight: 20.0000 chunk 20 optimal weight: 20.0000 chunk 31 optimal weight: 30.0000 chunk 12 optimal weight: 5.9990 chunk 19 optimal weight: 3.9990 chunk 23 optimal weight: 20.0000 chunk 36 optimal weight: 5.9990 chunk 11 optimal weight: 20.0000 overall best weight: 6.9992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** F 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 87 HIS ** A 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 87 HIS ** H 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 87 HIS ** J 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 87 HIS J 94 ASN ** B 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 57 ASN B 105 HIS ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 273 HIS ** B 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 380 GLN B 395 GLN B 399 GLN B 413 GLN ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 495 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 520 ASN ** B 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 624 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 797 HIS B 949 ASN B1158 ASN ** B1252 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1660 GLN B1679 ASN B1688 HIS ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1775 HIS B1941 ASN B1952 GLN ** B2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2041 HIS ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2291 GLN B2349 ASN B2884 ASN B2931 GLN B3771 HIS B3781 GLN B3809 ASN ** B3882 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3960 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3976 ASN B3994 HIS B4102 GLN B4142 ASN ** B4805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4806 ASN B4833 ASN B5031 GLN ** I 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 57 ASN I 105 HIS ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 273 HIS ** I 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 380 GLN I 395 GLN ** I 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 413 GLN I 465 GLN ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 520 ASN ** I 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 797 HIS I 949 ASN I1158 ASN ** I1252 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1660 GLN I1679 ASN I1688 HIS ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1775 HIS ** I1776 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1941 ASN I1952 GLN ** I2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I2041 HIS ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I2291 GLN I2349 ASN I2884 ASN I2931 GLN I3704 HIS I3771 HIS I3781 GLN I3809 ASN ** I3882 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I3976 ASN I3994 HIS I4102 GLN ** I4805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I4806 ASN I4833 ASN I5031 GLN ** G 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 57 ASN G 105 HIS ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 273 HIS ** G 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 380 GLN G 395 GLN G 399 GLN G 413 GLN ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 495 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 520 ASN ** G 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 624 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 797 HIS G 949 ASN G1158 ASN ** G1252 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1660 GLN G1679 ASN G1688 HIS ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1775 HIS G1941 ASN G1952 GLN ** G2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G2041 HIS ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G2291 GLN G2349 ASN G2884 ASN G3704 HIS G3771 HIS G3781 GLN G3809 ASN ** G3882 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3960 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G3976 ASN G3994 HIS G4102 GLN G4142 ASN ** G4805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4806 ASN G4833 ASN G5031 GLN E 57 ASN E 105 HIS ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 273 HIS ** E 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 380 GLN E 395 GLN E 399 GLN E 413 GLN ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 495 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 520 ASN ** E 624 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 797 HIS E 949 ASN E1158 ASN ** E1252 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1660 GLN ** E1665 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1679 ASN E1688 HIS ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1775 HIS ** E1776 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1941 ASN E1952 GLN ** E2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2041 HIS ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2291 GLN E2349 ASN E2884 ASN E2931 GLN E3771 HIS E3781 GLN E3809 ASN ** E3882 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3960 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3976 ASN E3994 HIS E4102 GLN E4142 ASN ** E4805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E4806 ASN E4833 ASN E5031 GLN Total number of N/Q/H flips: 133 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7599 moved from start: 0.2929 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.066 123528 Z= 0.350 Angle : 0.786 9.510 168436 Z= 0.405 Chirality : 0.042 0.269 19704 Planarity : 0.006 0.090 22192 Dihedral : 6.016 52.362 18156 Min Nonbonded Distance : 1.569 Molprobity Statistics. All-atom Clashscore : 14.59 Ramachandran Plot: Outliers : 0.10 % Allowed : 11.18 % Favored : 88.72 % Rotamer: Outliers : 0.18 % Allowed : 3.53 % Favored : 96.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 1.83 % Twisted General : 0.19 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.26 (0.06), residues: 13356 helix: -1.54 (0.06), residues: 5764 sheet: -2.00 (0.15), residues: 1060 loop : -2.79 (0.07), residues: 6532 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP I 686 HIS 0.016 0.002 HIS G4978 PHE 0.025 0.002 PHE I4959 TYR 0.037 0.002 TYR B1712 ARG 0.011 0.001 ARG F 40 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26712 Ramachandran restraints generated. 13356 Oldfield, 0 Emsley, 13356 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26712 Ramachandran restraints generated. 13356 Oldfield, 0 Emsley, 13356 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1420 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 1401 time to evaluate : 9.042 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: F 26 TYR cc_start: 0.6987 (p90) cc_final: 0.6608 (p90) REVERT: A 26 TYR cc_start: 0.7378 (p90) cc_final: 0.6935 (p90) REVERT: H 26 TYR cc_start: 0.7385 (p90) cc_final: 0.6895 (p90) REVERT: J 26 TYR cc_start: 0.7358 (p90) cc_final: 0.6937 (p90) REVERT: B 150 MET cc_start: 0.8169 (ptp) cc_final: 0.7710 (pmm) REVERT: B 384 MET cc_start: 0.8862 (ptm) cc_final: 0.8460 (ppp) REVERT: B 737 LEU cc_start: 0.8162 (mt) cc_final: 0.7654 (pt) REVERT: B 867 LEU cc_start: 0.9231 (mt) cc_final: 0.9003 (mt) REVERT: B 1109 LEU cc_start: 0.9368 (mt) cc_final: 0.9103 (mt) REVERT: B 1636 MET cc_start: 0.8665 (ppp) cc_final: 0.8204 (ppp) REVERT: B 1637 MET cc_start: 0.8441 (pmm) cc_final: 0.7992 (pmm) REVERT: B 1851 MET cc_start: 0.8115 (mmm) cc_final: 0.7911 (tpp) REVERT: B 2101 MET cc_start: 0.8759 (ttp) cc_final: 0.8412 (tmm) REVERT: B 2198 MET cc_start: 0.8235 (mpp) cc_final: 0.7951 (mpp) REVERT: B 3663 LEU cc_start: 0.6504 (OUTLIER) cc_final: 0.5796 (mt) REVERT: B 3719 ASP cc_start: 0.7716 (t0) cc_final: 0.7054 (t70) REVERT: B 3723 MET cc_start: 0.8731 (mmt) cc_final: 0.8466 (mmt) REVERT: B 3758 MET cc_start: 0.8900 (mmm) cc_final: 0.8576 (mmm) REVERT: B 3959 LYS cc_start: 0.9038 (ptpt) cc_final: 0.8556 (pttt) REVERT: B 4027 LEU cc_start: 0.9126 (mt) cc_final: 0.8735 (tp) REVERT: B 4034 ASN cc_start: 0.7250 (t0) cc_final: 0.6959 (t0) REVERT: B 4097 MET cc_start: 0.7862 (mmp) cc_final: 0.7322 (tpp) REVERT: B 4142 ASN cc_start: 0.8827 (m110) cc_final: 0.8588 (m110) REVERT: B 4146 LEU cc_start: 0.9432 (tp) cc_final: 0.9131 (tp) REVERT: B 4212 GLU cc_start: 0.7774 (tp30) cc_final: 0.7298 (tp30) REVERT: B 4686 LEU cc_start: 0.8628 (mp) cc_final: 0.7981 (mp) REVERT: B 4702 ASP cc_start: 0.9129 (m-30) cc_final: 0.8922 (m-30) REVERT: B 4726 ASP cc_start: 0.9037 (t0) cc_final: 0.8743 (t70) REVERT: B 4989 MET cc_start: 0.7399 (tmm) cc_final: 0.6774 (tmm) REVERT: I 150 MET cc_start: 0.8314 (ptp) cc_final: 0.7973 (pmm) REVERT: I 384 MET cc_start: 0.8868 (ptm) cc_final: 0.8495 (ppp) REVERT: I 737 LEU cc_start: 0.8148 (mt) cc_final: 0.7648 (pt) REVERT: I 867 LEU cc_start: 0.9228 (mt) cc_final: 0.9007 (mt) REVERT: I 1109 LEU cc_start: 0.9372 (mt) cc_final: 0.9093 (mt) REVERT: I 1636 MET cc_start: 0.8702 (ppp) cc_final: 0.8208 (ppp) REVERT: I 1637 MET cc_start: 0.8442 (pmm) cc_final: 0.7978 (pmm) REVERT: I 1851 MET cc_start: 0.8113 (mmm) cc_final: 0.7902 (tpp) REVERT: I 2101 MET cc_start: 0.8729 (ttp) cc_final: 0.8393 (tmm) REVERT: I 2198 MET cc_start: 0.8256 (mpp) cc_final: 0.7924 (mpp) REVERT: I 3663 LEU cc_start: 0.6584 (OUTLIER) cc_final: 0.5861 (mt) REVERT: I 3719 ASP cc_start: 0.7728 (t0) cc_final: 0.7084 (t70) REVERT: I 3723 MET cc_start: 0.8711 (mmt) cc_final: 0.8437 (mmt) REVERT: I 3758 MET cc_start: 0.8928 (mmm) cc_final: 0.8571 (mmm) REVERT: I 3959 LYS cc_start: 0.9071 (ptpt) cc_final: 0.8545 (pttt) REVERT: I 4026 MET cc_start: 0.8346 (tmm) cc_final: 0.8135 (tmm) REVERT: I 4027 LEU cc_start: 0.9141 (mt) cc_final: 0.8757 (tp) REVERT: I 4142 ASN cc_start: 0.8936 (m-40) cc_final: 0.8689 (m-40) REVERT: I 4146 LEU cc_start: 0.9441 (tp) cc_final: 0.9156 (tp) REVERT: I 4150 LEU cc_start: 0.9342 (mt) cc_final: 0.9135 (mt) REVERT: I 4212 GLU cc_start: 0.7772 (tp30) cc_final: 0.7366 (tp30) REVERT: I 4686 LEU cc_start: 0.8644 (mp) cc_final: 0.7998 (mp) REVERT: I 4702 ASP cc_start: 0.9152 (m-30) cc_final: 0.8949 (m-30) REVERT: I 4989 MET cc_start: 0.7358 (tmm) cc_final: 0.7081 (tmm) REVERT: G 150 MET cc_start: 0.8308 (ptp) cc_final: 0.7941 (pmm) REVERT: G 384 MET cc_start: 0.8857 (ptm) cc_final: 0.8449 (ppp) REVERT: G 737 LEU cc_start: 0.8177 (mt) cc_final: 0.7641 (pt) REVERT: G 867 LEU cc_start: 0.9194 (mt) cc_final: 0.8985 (mt) REVERT: G 1109 LEU cc_start: 0.9368 (mt) cc_final: 0.9088 (mt) REVERT: G 1636 MET cc_start: 0.8646 (ppp) cc_final: 0.8233 (ppp) REVERT: G 1637 MET cc_start: 0.8474 (pmm) cc_final: 0.8029 (pmm) REVERT: G 1851 MET cc_start: 0.8125 (mmm) cc_final: 0.7909 (tpp) REVERT: G 2101 MET cc_start: 0.8742 (ttp) cc_final: 0.8296 (tmm) REVERT: G 2198 MET cc_start: 0.8243 (mpp) cc_final: 0.7961 (mpp) REVERT: G 2250 MET cc_start: 0.9038 (mpp) cc_final: 0.8832 (mpp) REVERT: G 3663 LEU cc_start: 0.6561 (OUTLIER) cc_final: 0.5850 (mt) REVERT: G 3719 ASP cc_start: 0.7714 (t0) cc_final: 0.7106 (t70) REVERT: G 3723 MET cc_start: 0.8726 (mmt) cc_final: 0.8458 (mmt) REVERT: G 3758 MET cc_start: 0.8900 (mmm) cc_final: 0.8560 (mmm) REVERT: G 3959 LYS cc_start: 0.9043 (ptpt) cc_final: 0.8598 (pttt) REVERT: G 4027 LEU cc_start: 0.9094 (mt) cc_final: 0.8719 (tp) REVERT: G 4034 ASN cc_start: 0.7263 (t0) cc_final: 0.6965 (t0) REVERT: G 4097 MET cc_start: 0.7884 (mmp) cc_final: 0.7559 (mmt) REVERT: G 4142 ASN cc_start: 0.8833 (m110) cc_final: 0.8597 (m110) REVERT: G 4146 LEU cc_start: 0.9445 (tp) cc_final: 0.9153 (tp) REVERT: G 4150 LEU cc_start: 0.9345 (mt) cc_final: 0.9140 (mt) REVERT: G 4212 GLU cc_start: 0.7771 (tp30) cc_final: 0.7290 (tp30) REVERT: G 4686 LEU cc_start: 0.8597 (mp) cc_final: 0.7931 (mp) REVERT: G 4702 ASP cc_start: 0.9144 (m-30) cc_final: 0.8934 (m-30) REVERT: G 4726 ASP cc_start: 0.9035 (t0) cc_final: 0.8755 (t70) REVERT: G 4989 MET cc_start: 0.7374 (tmm) cc_final: 0.6754 (tmm) REVERT: E 384 MET cc_start: 0.8879 (ptm) cc_final: 0.8517 (ppp) REVERT: E 483 MET cc_start: 0.8571 (mmm) cc_final: 0.8337 (tmm) REVERT: E 737 LEU cc_start: 0.8174 (mt) cc_final: 0.7666 (pt) REVERT: E 867 LEU cc_start: 0.9228 (mt) cc_final: 0.8998 (mt) REVERT: E 1109 LEU cc_start: 0.9373 (mt) cc_final: 0.9092 (mt) REVERT: E 1636 MET cc_start: 0.8666 (ppp) cc_final: 0.8302 (ppp) REVERT: E 1637 MET cc_start: 0.8537 (pmm) cc_final: 0.8155 (pmm) REVERT: E 1851 MET cc_start: 0.8123 (mmm) cc_final: 0.7921 (tpp) REVERT: E 2101 MET cc_start: 0.8745 (ttp) cc_final: 0.8389 (tmm) REVERT: E 2198 MET cc_start: 0.8239 (mpp) cc_final: 0.7902 (mpp) REVERT: E 3663 LEU cc_start: 0.6597 (OUTLIER) cc_final: 0.5871 (mt) REVERT: E 3719 ASP cc_start: 0.7626 (t0) cc_final: 0.7202 (t70) REVERT: E 4026 MET cc_start: 0.8332 (tmm) cc_final: 0.8112 (tmm) REVERT: E 4027 LEU cc_start: 0.9119 (mt) cc_final: 0.8707 (tp) REVERT: E 4097 MET cc_start: 0.7861 (mmp) cc_final: 0.7317 (tpp) REVERT: E 4142 ASN cc_start: 0.8834 (m110) cc_final: 0.8488 (m-40) REVERT: E 4146 LEU cc_start: 0.9459 (tp) cc_final: 0.9162 (tp) REVERT: E 4150 LEU cc_start: 0.9338 (mt) cc_final: 0.9135 (mt) REVERT: E 4212 GLU cc_start: 0.7772 (tp30) cc_final: 0.7367 (tp30) REVERT: E 4686 LEU cc_start: 0.8634 (mp) cc_final: 0.7965 (mp) REVERT: E 4702 ASP cc_start: 0.9156 (m-30) cc_final: 0.8937 (m-30) REVERT: E 4989 MET cc_start: 0.7371 (tmm) cc_final: 0.7072 (tmm) outliers start: 19 outliers final: 4 residues processed: 1412 average time/residue: 0.9537 time to fit residues: 2415.7140 Evaluate side-chains 940 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 932 time to evaluate : 8.914 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 30 optimal weight: 20.0000 chunk 24 optimal weight: 1.9990 chunk 10 optimal weight: 20.0000 chunk 36 optimal weight: 6.9990 chunk 39 optimal weight: 0.5980 chunk 32 optimal weight: 4.9990 chunk 12 optimal weight: 30.0000 chunk 29 optimal weight: 9.9990 chunk 35 optimal weight: 5.9990 chunk 27 optimal weight: 10.0000 chunk 18 optimal weight: 6.9990 overall best weight: 4.1188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 43 ASN ** A 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 43 ASN ** J 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 395 GLN B 413 GLN B 465 GLN ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 495 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 593 HIS ** B 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 624 ASN ** B1252 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1660 GLN B1719 HIS ** B1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1973 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2007 ASN B2931 GLN ** B3882 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3895 HIS ** B3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3998 HIS B4102 GLN B4109 GLN B4156 HIS ** B4805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 395 GLN I 399 GLN I 413 GLN ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 593 HIS ** I 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1252 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1660 GLN I1719 HIS ** I1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1776 HIS ** I1973 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I2007 ASN I2931 GLN ** I3882 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I3998 HIS I4102 GLN ** I4109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4142 ASN I4156 HIS ** I4805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 395 GLN G 413 GLN G 465 GLN ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 495 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 593 HIS ** G 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1252 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1660 GLN G1719 HIS ** G1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1973 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G2007 ASN ** G3882 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G3895 HIS ** G3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G3998 HIS G4102 GLN ** G4109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G4156 HIS ** G4805 ASN ** 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 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 395 GLN E 413 GLN ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 495 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 593 HIS ** E 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1252 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1660 GLN E1719 HIS ** E1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1776 HIS ** E1973 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2007 ASN E2931 GLN ** E3882 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3998 HIS E4102 GLN ** E4109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E4156 HIS ** E4805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 51 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7589 moved from start: 0.3382 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.064 123528 Z= 0.224 Angle : 0.650 11.254 168436 Z= 0.331 Chirality : 0.039 0.255 19704 Planarity : 0.005 0.080 22192 Dihedral : 5.644 46.988 18156 Min Nonbonded Distance : 1.585 Molprobity Statistics. All-atom Clashscore : 12.43 Ramachandran Plot: Outliers : 0.18 % Allowed : 10.52 % Favored : 89.30 % Rotamer: Outliers : 0.00 % Allowed : 2.50 % Favored : 97.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 2.13 % Twisted General : 0.19 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.49 (0.07), residues: 13356 helix: -0.67 (0.06), residues: 5804 sheet: -2.02 (0.17), residues: 900 loop : -2.55 (0.07), residues: 6652 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP I 686 HIS 0.008 0.001 HIS E2125 PHE 0.018 0.002 PHE E4719 TYR 0.027 0.001 TYR E1712 ARG 0.005 0.001 ARG F 40 *********************** 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 1255 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1255 time to evaluate : 8.992 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: F 26 TYR cc_start: 0.6988 (p90) cc_final: 0.6497 (p90) REVERT: A 26 TYR cc_start: 0.7339 (p90) cc_final: 0.6804 (p90) REVERT: H 26 TYR cc_start: 0.7342 (p90) cc_final: 0.6809 (p90) REVERT: J 26 TYR cc_start: 0.7255 (p90) cc_final: 0.6716 (p90) REVERT: B 150 MET cc_start: 0.8335 (ptp) cc_final: 0.8086 (pmm) REVERT: B 384 MET cc_start: 0.8839 (ptm) cc_final: 0.8457 (ppp) REVERT: B 619 ASP cc_start: 0.8974 (p0) cc_final: 0.8385 (t70) REVERT: B 737 LEU cc_start: 0.7896 (mt) cc_final: 0.7496 (pt) REVERT: B 1636 MET cc_start: 0.8705 (ppp) cc_final: 0.8285 (ppp) REVERT: B 1637 MET cc_start: 0.8469 (pmm) cc_final: 0.8129 (pmm) REVERT: B 1815 LEU cc_start: 0.8944 (pp) cc_final: 0.8664 (mm) REVERT: B 1851 MET cc_start: 0.7924 (mmm) cc_final: 0.7689 (tpp) REVERT: B 2101 MET cc_start: 0.8707 (ttp) cc_final: 0.8452 (tmm) REVERT: B 2134 LEU cc_start: 0.9118 (tt) cc_final: 0.8805 (mt) REVERT: B 2198 MET cc_start: 0.8461 (mpp) cc_final: 0.8169 (mpp) REVERT: B 3679 LYS cc_start: 0.8914 (ptpt) cc_final: 0.8701 (pttt) REVERT: B 3758 MET cc_start: 0.8919 (mmm) cc_final: 0.8475 (mmm) REVERT: B 3793 MET cc_start: 0.8605 (mmm) cc_final: 0.8307 (mmt) REVERT: B 4027 LEU cc_start: 0.9066 (mt) cc_final: 0.8506 (tp) REVERT: B 4034 ASN cc_start: 0.7379 (t0) cc_final: 0.7031 (t0) REVERT: B 4064 MET cc_start: 0.8659 (mtp) cc_final: 0.8259 (ttm) REVERT: B 4097 MET cc_start: 0.7865 (mmp) cc_final: 0.7334 (tpp) REVERT: B 4142 ASN cc_start: 0.8676 (m110) cc_final: 0.8401 (m110) REVERT: B 4146 LEU cc_start: 0.9468 (tp) cc_final: 0.9214 (tp) REVERT: B 4212 GLU cc_start: 0.7651 (tp30) cc_final: 0.7181 (tp30) REVERT: B 4231 MET cc_start: 0.8804 (mmm) cc_final: 0.8423 (mmp) REVERT: B 4702 ASP cc_start: 0.9038 (m-30) cc_final: 0.8827 (m-30) REVERT: B 4726 ASP cc_start: 0.9013 (t0) cc_final: 0.8758 (t70) REVERT: I 150 MET cc_start: 0.8373 (ptp) cc_final: 0.8152 (pmm) REVERT: I 384 MET cc_start: 0.8823 (ptm) cc_final: 0.8449 (ppp) REVERT: I 619 ASP cc_start: 0.8963 (p0) cc_final: 0.8392 (t70) REVERT: I 737 LEU cc_start: 0.7861 (mt) cc_final: 0.7451 (pt) REVERT: I 1636 MET cc_start: 0.8689 (ppp) cc_final: 0.8214 (ppp) REVERT: I 1637 MET cc_start: 0.8467 (pmm) cc_final: 0.8136 (pmm) REVERT: I 1815 LEU cc_start: 0.8938 (pp) cc_final: 0.8667 (mm) REVERT: I 1851 MET cc_start: 0.7919 (mmm) cc_final: 0.7706 (tpp) REVERT: I 2134 LEU cc_start: 0.9114 (tt) cc_final: 0.8910 (mt) REVERT: I 2182 ILE cc_start: 0.8959 (mm) cc_final: 0.8756 (tt) REVERT: I 2198 MET cc_start: 0.8476 (mpp) cc_final: 0.8117 (mpp) REVERT: I 2440 MET cc_start: 0.8326 (mpp) cc_final: 0.8064 (mpp) REVERT: I 3679 LYS cc_start: 0.8907 (ptpt) cc_final: 0.8685 (pttt) REVERT: I 3758 MET cc_start: 0.8921 (mmm) cc_final: 0.8462 (mmm) REVERT: I 3793 MET cc_start: 0.8596 (mmm) cc_final: 0.8303 (mmt) REVERT: I 4027 LEU cc_start: 0.9028 (mt) cc_final: 0.8508 (tp) REVERT: I 4097 MET cc_start: 0.7772 (mmp) cc_final: 0.7450 (mmt) REVERT: I 4142 ASN cc_start: 0.8902 (m110) cc_final: 0.8616 (m-40) REVERT: I 4146 LEU cc_start: 0.9460 (tp) cc_final: 0.9249 (tp) REVERT: I 4212 GLU cc_start: 0.7641 (tp30) cc_final: 0.7240 (tp30) REVERT: I 4231 MET cc_start: 0.8791 (mmm) cc_final: 0.8403 (mmp) REVERT: I 4702 ASP cc_start: 0.9054 (m-30) cc_final: 0.8842 (m-30) REVERT: I 5013 MET cc_start: 0.8338 (mmm) cc_final: 0.8130 (tpp) REVERT: G 150 MET cc_start: 0.8360 (ptp) cc_final: 0.8138 (pmm) REVERT: G 384 MET cc_start: 0.8810 (ptm) cc_final: 0.8438 (ppp) REVERT: G 619 ASP cc_start: 0.8958 (p0) cc_final: 0.8374 (t70) REVERT: G 737 LEU cc_start: 0.7873 (mt) cc_final: 0.7449 (pt) REVERT: G 1636 MET cc_start: 0.8673 (ppp) cc_final: 0.8250 (ppp) REVERT: G 1637 MET cc_start: 0.8542 (pmm) cc_final: 0.8202 (pmm) REVERT: G 1815 LEU cc_start: 0.8951 (pp) cc_final: 0.8671 (mm) REVERT: G 1851 MET cc_start: 0.7928 (mmm) cc_final: 0.7679 (tpp) REVERT: G 2134 LEU cc_start: 0.9112 (tt) cc_final: 0.8788 (mt) REVERT: G 2198 MET cc_start: 0.8460 (mpp) cc_final: 0.8181 (mpp) REVERT: G 3679 LYS cc_start: 0.8900 (ptpt) cc_final: 0.8662 (pttt) REVERT: G 3758 MET cc_start: 0.8904 (mmm) cc_final: 0.8440 (mmm) REVERT: G 3793 MET cc_start: 0.8610 (mmm) cc_final: 0.8305 (mmt) REVERT: G 4027 LEU cc_start: 0.9042 (mt) cc_final: 0.8566 (tp) REVERT: G 4034 ASN cc_start: 0.7379 (t0) cc_final: 0.7034 (t0) REVERT: G 4097 MET cc_start: 0.7913 (mmp) cc_final: 0.7585 (mmt) REVERT: G 4142 ASN cc_start: 0.8725 (m110) cc_final: 0.8463 (m110) REVERT: G 4146 LEU cc_start: 0.9469 (tp) cc_final: 0.9264 (tp) REVERT: G 4212 GLU cc_start: 0.7650 (tp30) cc_final: 0.7181 (tp30) REVERT: G 4231 MET cc_start: 0.8811 (mmm) cc_final: 0.8417 (mmp) REVERT: G 4702 ASP cc_start: 0.9049 (m-30) cc_final: 0.8838 (m-30) REVERT: G 4726 ASP cc_start: 0.8977 (t0) cc_final: 0.8715 (t70) REVERT: E 150 MET cc_start: 0.8349 (pmm) cc_final: 0.7983 (pmm) REVERT: E 384 MET cc_start: 0.8828 (ptm) cc_final: 0.8479 (ppp) REVERT: E 483 MET cc_start: 0.8343 (mmm) cc_final: 0.8057 (tmm) REVERT: E 619 ASP cc_start: 0.8936 (p0) cc_final: 0.8393 (t70) REVERT: E 737 LEU cc_start: 0.7925 (mt) cc_final: 0.7526 (pt) REVERT: E 1100 MET cc_start: 0.7167 (mpp) cc_final: 0.6923 (mpp) REVERT: E 1636 MET cc_start: 0.8602 (ppp) cc_final: 0.8185 (ppp) REVERT: E 1637 MET cc_start: 0.8458 (pmm) cc_final: 0.8135 (pmm) REVERT: E 1815 LEU cc_start: 0.8936 (pp) cc_final: 0.8682 (mm) REVERT: E 1851 MET cc_start: 0.7919 (mmm) cc_final: 0.7719 (tpp) REVERT: E 2134 LEU cc_start: 0.9107 (tt) cc_final: 0.8883 (mt) REVERT: E 2198 MET cc_start: 0.8470 (mpp) cc_final: 0.8134 (mpp) REVERT: E 2440 MET cc_start: 0.8322 (mpp) cc_final: 0.8033 (mpp) REVERT: E 3679 LYS cc_start: 0.8912 (ptpt) cc_final: 0.8695 (pttt) REVERT: E 3793 MET cc_start: 0.8610 (mmm) cc_final: 0.7966 (tpp) REVERT: E 3959 LYS cc_start: 0.9023 (ptpt) cc_final: 0.8412 (pttt) REVERT: E 4027 LEU cc_start: 0.8991 (mt) cc_final: 0.8422 (tp) REVERT: E 4097 MET cc_start: 0.7870 (mmp) cc_final: 0.7370 (tpp) REVERT: E 4142 ASN cc_start: 0.8587 (m110) cc_final: 0.8240 (m110) REVERT: E 4146 LEU cc_start: 0.9473 (tp) cc_final: 0.9270 (tp) REVERT: E 4212 GLU cc_start: 0.7653 (tp30) cc_final: 0.7254 (tp30) REVERT: E 4231 MET cc_start: 0.8788 (mmm) cc_final: 0.8403 (mmp) REVERT: E 4244 GLU cc_start: 0.7653 (tp30) cc_final: 0.7358 (tp30) REVERT: E 4702 ASP cc_start: 0.9069 (m-30) cc_final: 0.8844 (m-30) REVERT: E 5013 MET cc_start: 0.8343 (mmm) cc_final: 0.8092 (tpp) outliers start: 0 outliers final: 0 residues processed: 1255 average time/residue: 0.9290 time to fit residues: 2119.3917 Evaluate side-chains 927 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 927 time to evaluate : 8.995 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 4 optimal weight: 8.9990 chunk 17 optimal weight: 6.9990 chunk 24 optimal weight: 10.0000 chunk 36 optimal weight: 30.0000 chunk 38 optimal weight: 7.9990 chunk 19 optimal weight: 1.9990 chunk 34 optimal weight: 9.9990 chunk 10 optimal weight: 5.9990 chunk 32 optimal weight: 0.0970 chunk 21 optimal weight: 30.0000 chunk 0 optimal weight: 20.0000 overall best weight: 4.6186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 43 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 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 495 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 678 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1252 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1776 HIS ** B1973 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3882 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3970 GLN B4102 GLN B4805 ASN ** I 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 379 HIS ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 678 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1252 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1776 HIS ** I1973 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I2007 ASN ** I3882 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4102 GLN I4805 ASN ** I4812 HIS ** 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 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 495 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 624 ASN ** G 678 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1252 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1776 HIS ** G1973 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3882 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G3970 GLN G4102 GLN G4805 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 379 HIS ** E 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 465 GLN ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 678 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1252 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1776 HIS ** E1973 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2007 ASN ** E3882 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3927 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E4102 GLN E4805 ASN ** E4812 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7632 moved from start: 0.3905 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.051 123528 Z= 0.248 Angle : 0.670 11.004 168436 Z= 0.339 Chirality : 0.039 0.190 19704 Planarity : 0.005 0.079 22192 Dihedral : 5.547 50.067 18156 Min Nonbonded Distance : 1.639 Molprobity Statistics. All-atom Clashscore : 14.42 Ramachandran Plot: Outliers : 0.15 % Allowed : 11.64 % Favored : 88.22 % Rotamer: Outliers : 0.19 % Allowed : 3.11 % Favored : 96.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 1.83 % Twisted General : 0.19 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.17 (0.07), residues: 13356 helix: -0.32 (0.07), residues: 5736 sheet: -2.05 (0.15), residues: 1016 loop : -2.42 (0.08), residues: 6604 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP I4716 HIS 0.008 0.001 HIS I2125 PHE 0.024 0.002 PHE E4959 TYR 0.025 0.002 TYR E 411 ARG 0.009 0.001 ARG I4159 *********************** 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 1208 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 1188 time to evaluate : 9.016 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: F 26 TYR cc_start: 0.7083 (p90) cc_final: 0.6590 (p90) REVERT: A 26 TYR cc_start: 0.7461 (p90) cc_final: 0.6925 (p90) REVERT: H 26 TYR cc_start: 0.7421 (p90) cc_final: 0.6967 (p90) REVERT: J 26 TYR cc_start: 0.7426 (p90) cc_final: 0.6891 (p90) REVERT: J 49 ARG cc_start: 0.7857 (ttm-80) cc_final: 0.7526 (tpp-160) REVERT: B 384 MET cc_start: 0.8843 (ptm) cc_final: 0.8424 (ppp) REVERT: B 737 LEU cc_start: 0.7892 (mt) cc_final: 0.7466 (pt) REVERT: B 1109 LEU cc_start: 0.9189 (mt) cc_final: 0.8981 (mt) REVERT: B 1636 MET cc_start: 0.8607 (ppp) cc_final: 0.8105 (ppp) REVERT: B 1637 MET cc_start: 0.8397 (pmm) cc_final: 0.8031 (pmm) REVERT: B 1851 MET cc_start: 0.8248 (mmm) cc_final: 0.7939 (tpp) REVERT: B 2101 MET cc_start: 0.8638 (ttp) cc_final: 0.8389 (tmm) REVERT: B 2134 LEU cc_start: 0.9132 (tt) cc_final: 0.8778 (mt) REVERT: B 2198 MET cc_start: 0.8730 (mpp) cc_final: 0.8169 (mpp) REVERT: B 3679 LYS cc_start: 0.8917 (ptpt) cc_final: 0.8691 (pttp) REVERT: B 3758 MET cc_start: 0.8867 (mmm) cc_final: 0.8394 (mmm) REVERT: B 3793 MET cc_start: 0.8644 (mmm) cc_final: 0.8314 (mmt) REVERT: B 3890 LEU cc_start: 0.9225 (mp) cc_final: 0.8892 (tp) REVERT: B 4027 LEU cc_start: 0.9076 (mt) cc_final: 0.8492 (tp) REVERT: B 4064 MET cc_start: 0.8644 (mtp) cc_final: 0.8169 (ttm) REVERT: B 4097 MET cc_start: 0.7984 (mmp) cc_final: 0.7493 (tpp) REVERT: B 4142 ASN cc_start: 0.8862 (m110) cc_final: 0.8596 (m110) REVERT: B 4146 LEU cc_start: 0.9586 (tp) cc_final: 0.9350 (tt) REVERT: B 4212 GLU cc_start: 0.7549 (tp30) cc_final: 0.7052 (tp30) REVERT: B 4231 MET cc_start: 0.8911 (mmm) cc_final: 0.8446 (mmp) REVERT: B 4726 ASP cc_start: 0.9047 (t0) cc_final: 0.8781 (t70) REVERT: I 384 MET cc_start: 0.8842 (ptm) cc_final: 0.8430 (ppp) REVERT: I 737 LEU cc_start: 0.7896 (mt) cc_final: 0.7461 (pt) REVERT: I 1109 LEU cc_start: 0.9189 (mt) cc_final: 0.8987 (mt) REVERT: I 1636 MET cc_start: 0.8582 (ppp) cc_final: 0.8086 (ppp) REVERT: I 1637 MET cc_start: 0.8388 (pmm) cc_final: 0.8067 (pmm) REVERT: I 1851 MET cc_start: 0.8211 (mmm) cc_final: 0.7901 (tpp) REVERT: I 2134 LEU cc_start: 0.9106 (tt) cc_final: 0.8785 (mt) REVERT: I 2198 MET cc_start: 0.8724 (mpp) cc_final: 0.8223 (mpp) REVERT: I 2440 MET cc_start: 0.8525 (mpp) cc_final: 0.8213 (mpp) REVERT: I 3679 LYS cc_start: 0.8896 (ptpt) cc_final: 0.8690 (pttp) REVERT: I 3758 MET cc_start: 0.8875 (mmm) cc_final: 0.8395 (mmm) REVERT: I 3793 MET cc_start: 0.8645 (mmm) cc_final: 0.8316 (mmt) REVERT: I 4027 LEU cc_start: 0.9087 (mt) cc_final: 0.8484 (tp) REVERT: I 4097 MET cc_start: 0.7984 (mmp) cc_final: 0.7609 (mmt) REVERT: I 4146 LEU cc_start: 0.9555 (tp) cc_final: 0.9320 (tt) REVERT: I 4212 GLU cc_start: 0.7564 (tp30) cc_final: 0.7157 (tp30) REVERT: I 4231 MET cc_start: 0.8909 (mmm) cc_final: 0.8435 (mmp) REVERT: G 116 MET cc_start: 0.8561 (mtp) cc_final: 0.8307 (tpp) REVERT: G 384 MET cc_start: 0.8841 (ptm) cc_final: 0.8430 (ppp) REVERT: G 737 LEU cc_start: 0.7987 (mt) cc_final: 0.7566 (pt) REVERT: G 1636 MET cc_start: 0.8594 (ppp) cc_final: 0.8129 (ppp) REVERT: G 1637 MET cc_start: 0.8417 (pmm) cc_final: 0.8089 (pmm) REVERT: G 1851 MET cc_start: 0.8215 (mmm) cc_final: 0.7885 (tpp) REVERT: G 2198 MET cc_start: 0.8734 (mpp) cc_final: 0.8225 (mpp) REVERT: G 3679 LYS cc_start: 0.8922 (ptpt) cc_final: 0.8643 (pttp) REVERT: G 3758 MET cc_start: 0.8869 (mmm) cc_final: 0.8384 (mmm) REVERT: G 3793 MET cc_start: 0.8651 (mmm) cc_final: 0.8302 (mmt) REVERT: G 3890 LEU cc_start: 0.9232 (mp) cc_final: 0.8891 (tp) REVERT: G 4027 LEU cc_start: 0.9067 (mt) cc_final: 0.8492 (tp) REVERT: G 4097 MET cc_start: 0.8032 (mmp) cc_final: 0.7724 (mmt) REVERT: G 4142 ASN cc_start: 0.8868 (m110) cc_final: 0.8608 (m110) REVERT: G 4146 LEU cc_start: 0.9588 (tp) cc_final: 0.9353 (tt) REVERT: G 4212 GLU cc_start: 0.7540 (tp30) cc_final: 0.7095 (tp30) REVERT: G 4231 MET cc_start: 0.8918 (mmm) cc_final: 0.8442 (mmp) REVERT: G 4683 PHE cc_start: 0.8669 (m-80) cc_final: 0.7065 (m-10) REVERT: G 4726 ASP cc_start: 0.9046 (t0) cc_final: 0.8783 (t70) REVERT: E 116 MET cc_start: 0.8520 (mtp) cc_final: 0.8283 (tpp) REVERT: E 150 MET cc_start: 0.8514 (pmm) cc_final: 0.8019 (pmm) REVERT: E 384 MET cc_start: 0.8842 (ptm) cc_final: 0.8455 (ppp) REVERT: E 737 LEU cc_start: 0.7945 (mt) cc_final: 0.7536 (pt) REVERT: E 1100 MET cc_start: 0.7075 (mpp) cc_final: 0.6850 (mpp) REVERT: E 1109 LEU cc_start: 0.9199 (mt) cc_final: 0.8998 (mt) REVERT: E 1636 MET cc_start: 0.8605 (ppp) cc_final: 0.8105 (ppp) REVERT: E 1637 MET cc_start: 0.8360 (pmm) cc_final: 0.8037 (pmm) REVERT: E 1851 MET cc_start: 0.8274 (mmm) cc_final: 0.8004 (tpp) REVERT: E 2134 LEU cc_start: 0.9133 (tt) cc_final: 0.8780 (mt) REVERT: E 2198 MET cc_start: 0.8708 (mpp) cc_final: 0.8183 (mpp) REVERT: E 2440 MET cc_start: 0.8515 (mpp) cc_final: 0.8191 (mpp) REVERT: E 3679 LYS cc_start: 0.8919 (ptpt) cc_final: 0.8707 (pttp) REVERT: E 3758 MET cc_start: 0.8911 (mmm) cc_final: 0.8476 (mmm) REVERT: E 3793 MET cc_start: 0.8712 (mmm) cc_final: 0.8354 (mtt) REVERT: E 4027 LEU cc_start: 0.9081 (mt) cc_final: 0.8483 (tp) REVERT: E 4097 MET cc_start: 0.7987 (mmp) cc_final: 0.7517 (tpp) REVERT: E 4142 ASN cc_start: 0.8798 (m110) cc_final: 0.8516 (m110) REVERT: E 4146 LEU cc_start: 0.9561 (tp) cc_final: 0.9315 (tt) REVERT: E 4212 GLU cc_start: 0.7567 (tp30) cc_final: 0.7172 (tp30) REVERT: E 4231 MET cc_start: 0.8909 (mmm) cc_final: 0.8443 (mmp) outliers start: 20 outliers final: 12 residues processed: 1205 average time/residue: 0.9400 time to fit residues: 2063.9389 Evaluate side-chains 921 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 909 time to evaluate : 8.959 ------------------------------------------------------------------------------- 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: 0.7980 chunk 15 optimal weight: 7.9990 chunk 32 optimal weight: 6.9990 chunk 26 optimal weight: 1.9990 chunk 0 optimal weight: 20.0000 chunk 19 optimal weight: 20.0000 chunk 34 optimal weight: 7.9990 chunk 9 optimal weight: 7.9990 chunk 13 optimal weight: 1.9990 chunk 7 optimal weight: 5.9990 chunk 22 optimal weight: 7.9990 overall best weight: 3.5588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 43 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 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 379 HIS ** B 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 495 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 678 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1252 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1776 HIS ** B1973 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2007 ASN ** B3882 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4102 GLN B4209 GLN B4553 ASN B4805 ASN ** I 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 678 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1252 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1776 HIS ** I1973 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I3643 ASN ** I3882 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4102 GLN I4153 HIS I4553 ASN I4805 ASN ** I4812 HIS ** 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 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 379 HIS ** G 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 495 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 678 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1252 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1776 HIS ** G1973 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G2007 ASN ** G3882 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G4102 GLN G4209 GLN G4805 ASN E 111 HIS ** E 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 678 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 866 HIS ** E1252 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1776 HIS ** E3882 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E4102 GLN E4153 HIS E4553 ASN E4805 ASN ** E4812 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7617 moved from start: 0.4183 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 123528 Z= 0.201 Angle : 0.631 11.242 168436 Z= 0.319 Chirality : 0.039 0.259 19704 Planarity : 0.004 0.077 22192 Dihedral : 5.346 50.575 18156 Min Nonbonded Distance : 1.473 Molprobity Statistics. All-atom Clashscore : 13.00 Ramachandran Plot: Outliers : 0.16 % Allowed : 10.92 % Favored : 88.92 % Rotamer: Outliers : 0.05 % Allowed : 2.71 % Favored : 97.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 1.83 % Twisted General : 0.19 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.90 (0.07), residues: 13356 helix: -0.03 (0.07), residues: 5800 sheet: -1.94 (0.16), residues: 980 loop : -2.35 (0.08), residues: 6576 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP G 260 HIS 0.008 0.001 HIS G2125 PHE 0.026 0.002 PHE E4959 TYR 0.024 0.001 TYR E 411 ARG 0.005 0.000 ARG I4159 *********************** 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 1177 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 1172 time to evaluate : 9.030 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: F 26 TYR cc_start: 0.6850 (p90) cc_final: 0.6388 (p90) REVERT: A 26 TYR cc_start: 0.7244 (p90) cc_final: 0.6765 (p90) REVERT: A 73 LYS cc_start: 0.9215 (ttmm) cc_final: 0.9003 (ttmm) REVERT: H 26 TYR cc_start: 0.7348 (p90) cc_final: 0.6952 (p90) REVERT: J 26 TYR cc_start: 0.7151 (p90) cc_final: 0.6700 (p90) REVERT: B 150 MET cc_start: 0.8417 (pmm) cc_final: 0.8204 (pmm) REVERT: B 384 MET cc_start: 0.8833 (ptm) cc_final: 0.8273 (ppp) REVERT: B 619 ASP cc_start: 0.8901 (p0) cc_final: 0.8243 (t0) REVERT: B 1636 MET cc_start: 0.8609 (ppp) cc_final: 0.8086 (ppp) REVERT: B 1637 MET cc_start: 0.8307 (pmm) cc_final: 0.7983 (pmm) REVERT: B 1730 MET cc_start: 0.8597 (mmt) cc_final: 0.8341 (mmp) REVERT: B 1851 MET cc_start: 0.8156 (mmm) cc_final: 0.7930 (tpp) REVERT: B 2198 MET cc_start: 0.8755 (mpp) cc_final: 0.8210 (mpp) REVERT: B 2355 ARG cc_start: 0.8582 (ptt90) cc_final: 0.7840 (ttp80) REVERT: B 3679 LYS cc_start: 0.8920 (ptpt) cc_final: 0.8683 (pttp) REVERT: B 3758 MET cc_start: 0.8878 (mmm) cc_final: 0.8423 (mmm) REVERT: B 3793 MET cc_start: 0.8632 (mmm) cc_final: 0.8310 (mmt) REVERT: B 3890 LEU cc_start: 0.9191 (mp) cc_final: 0.8793 (tp) REVERT: B 4027 LEU cc_start: 0.9072 (mt) cc_final: 0.8551 (tp) REVERT: B 4064 MET cc_start: 0.8649 (mtp) cc_final: 0.8159 (ttm) REVERT: B 4097 MET cc_start: 0.7981 (mmp) cc_final: 0.7560 (mmm) REVERT: B 4142 ASN cc_start: 0.8816 (m110) cc_final: 0.8612 (m-40) REVERT: B 4212 GLU cc_start: 0.7818 (tp30) cc_final: 0.7303 (tp30) REVERT: B 4231 MET cc_start: 0.8922 (mmm) cc_final: 0.8459 (mmp) REVERT: B 4726 ASP cc_start: 0.9024 (t0) cc_final: 0.8792 (t70) REVERT: I 150 MET cc_start: 0.8420 (pmm) cc_final: 0.8209 (pmm) REVERT: I 384 MET cc_start: 0.8798 (ptm) cc_final: 0.8396 (ppp) REVERT: I 619 ASP cc_start: 0.8901 (p0) cc_final: 0.8242 (t0) REVERT: I 1636 MET cc_start: 0.8569 (ppp) cc_final: 0.8051 (ppp) REVERT: I 1637 MET cc_start: 0.8309 (pmm) cc_final: 0.7993 (pmm) REVERT: I 1851 MET cc_start: 0.8141 (mmm) cc_final: 0.7928 (tpp) REVERT: I 2198 MET cc_start: 0.8740 (mpp) cc_final: 0.8175 (mpp) REVERT: I 2355 ARG cc_start: 0.8612 (ptt90) cc_final: 0.7907 (ttp80) REVERT: I 2440 MET cc_start: 0.8444 (mpp) cc_final: 0.8066 (mpp) REVERT: I 3679 LYS cc_start: 0.8920 (ptpt) cc_final: 0.8676 (pttp) REVERT: I 3758 MET cc_start: 0.8896 (mmm) cc_final: 0.8435 (mmm) REVERT: I 3793 MET cc_start: 0.8640 (mmm) cc_final: 0.8319 (mmt) REVERT: I 4027 LEU cc_start: 0.9067 (mt) cc_final: 0.8485 (tp) REVERT: I 4064 MET cc_start: 0.8602 (mtp) cc_final: 0.8393 (ttm) REVERT: I 4097 MET cc_start: 0.7879 (mmp) cc_final: 0.7494 (mmt) REVERT: I 4146 LEU cc_start: 0.9555 (tp) cc_final: 0.9341 (tt) REVERT: I 4212 GLU cc_start: 0.7876 (tp30) cc_final: 0.7398 (tp30) REVERT: I 4231 MET cc_start: 0.8906 (mmm) cc_final: 0.8388 (mmp) REVERT: G 116 MET cc_start: 0.8547 (mtp) cc_final: 0.8243 (tpp) REVERT: G 150 MET cc_start: 0.8415 (pmm) cc_final: 0.8197 (pmm) REVERT: G 384 MET cc_start: 0.8809 (ptm) cc_final: 0.8384 (ppp) REVERT: G 619 ASP cc_start: 0.8886 (p0) cc_final: 0.8231 (t0) REVERT: G 1636 MET cc_start: 0.8612 (ppp) cc_final: 0.8126 (ppp) REVERT: G 1637 MET cc_start: 0.8345 (pmm) cc_final: 0.8056 (pmm) REVERT: G 1730 MET cc_start: 0.8615 (mmt) cc_final: 0.8342 (mmp) REVERT: G 1851 MET cc_start: 0.8161 (mmm) cc_final: 0.7938 (tpp) REVERT: G 2198 MET cc_start: 0.8768 (mpp) cc_final: 0.8195 (mpp) REVERT: G 2355 ARG cc_start: 0.8538 (ptt90) cc_final: 0.7854 (ttp80) REVERT: G 3758 MET cc_start: 0.8898 (mmm) cc_final: 0.8422 (mmm) REVERT: G 3793 MET cc_start: 0.8637 (mmm) cc_final: 0.8315 (mmt) REVERT: G 3890 LEU cc_start: 0.9196 (mp) cc_final: 0.8791 (tp) REVERT: G 4027 LEU cc_start: 0.9073 (mt) cc_final: 0.8431 (tp) REVERT: G 4097 MET cc_start: 0.7902 (mmp) cc_final: 0.7565 (mmt) REVERT: G 4212 GLU cc_start: 0.7816 (tp30) cc_final: 0.7284 (tp30) REVERT: G 4231 MET cc_start: 0.8924 (mmm) cc_final: 0.8391 (mmp) REVERT: G 4726 ASP cc_start: 0.9016 (t0) cc_final: 0.8784 (t70) REVERT: E 116 MET cc_start: 0.8529 (mtp) cc_final: 0.8227 (tpp) REVERT: E 384 MET cc_start: 0.8827 (ptm) cc_final: 0.8440 (ppp) REVERT: E 619 ASP cc_start: 0.8910 (p0) cc_final: 0.8235 (t0) REVERT: E 960 MET cc_start: 0.7343 (mmm) cc_final: 0.7122 (mmm) REVERT: E 1636 MET cc_start: 0.8605 (ppp) cc_final: 0.8083 (ppp) REVERT: E 1637 MET cc_start: 0.8241 (pmm) cc_final: 0.7949 (pmm) REVERT: E 1851 MET cc_start: 0.8143 (mmm) cc_final: 0.7934 (tpp) REVERT: E 2134 LEU cc_start: 0.9186 (tt) cc_final: 0.8869 (mt) REVERT: E 2198 MET cc_start: 0.8732 (mpp) cc_final: 0.8187 (mpp) REVERT: E 2355 ARG cc_start: 0.8645 (ptt90) cc_final: 0.7918 (ttp80) REVERT: E 2440 MET cc_start: 0.8433 (mpp) cc_final: 0.8049 (mpp) REVERT: E 3679 LYS cc_start: 0.8929 (ptpt) cc_final: 0.8694 (pttp) REVERT: E 3758 MET cc_start: 0.8906 (mmm) cc_final: 0.8417 (mmm) REVERT: E 3793 MET cc_start: 0.8637 (mmm) cc_final: 0.8329 (mtt) REVERT: E 4027 LEU cc_start: 0.9063 (mt) cc_final: 0.8401 (tp) REVERT: E 4064 MET cc_start: 0.8710 (mtp) cc_final: 0.8392 (ttm) REVERT: E 4097 MET cc_start: 0.7904 (mmp) cc_final: 0.7537 (mmm) REVERT: E 4142 ASN cc_start: 0.8748 (m110) cc_final: 0.8459 (m110) REVERT: E 4212 GLU cc_start: 0.7870 (tp30) cc_final: 0.7401 (tp30) REVERT: E 4231 MET cc_start: 0.8906 (mmm) cc_final: 0.8341 (mmp) REVERT: E 4683 PHE cc_start: 0.8452 (m-80) cc_final: 0.8140 (m-10) outliers start: 5 outliers final: 0 residues processed: 1175 average time/residue: 0.9218 time to fit residues: 1960.6207 Evaluate side-chains 896 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 896 time to evaluate : 8.954 ------------------------------------------------------------------------------- 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: 20.0000 chunk 38 optimal weight: 10.0000 chunk 32 optimal weight: 8.9990 chunk 17 optimal weight: 20.0000 chunk 3 optimal weight: 9.9990 chunk 12 optimal weight: 6.9990 chunk 20 optimal weight: 20.0000 chunk 37 optimal weight: 8.9990 chunk 4 optimal weight: 9.9990 chunk 22 optimal weight: 9.9990 chunk 28 optimal weight: 9.9990 overall best weight: 8.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** F 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 43 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 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 138 GLN B 383 HIS ** B 395 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 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 678 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 919 ASN B1041 GLN ** B1252 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1663 HIS ** B1665 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1776 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B2194 HIS B2756 ASN B3643 ASN ** B3882 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3970 GLN B4102 GLN B4153 HIS ** B4812 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B4832 HIS ** I 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 383 HIS ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 624 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 678 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 919 ASN I 921 ASN I1041 GLN ** I1252 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1665 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1776 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I2194 HIS I2756 ASN I3882 GLN I4102 GLN ** I4153 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I4691 GLN ** I4812 HIS ** 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 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 138 GLN G 383 HIS ** G 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 678 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 919 ASN G 921 ASN ** G1252 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1663 HIS ** G1665 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1776 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G2194 HIS G2756 ASN G3643 ASN ** G3882 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G3970 GLN G4102 GLN G4142 ASN G4153 HIS G4553 ASN ** G4812 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 138 GLN E 383 HIS ** E 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 593 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 624 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 678 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 919 ASN E1041 GLN ** E1252 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1665 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1776 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1928 GLN E2194 HIS E2756 ASN E3643 ASN E3882 GLN E4102 GLN ** E4153 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E4691 GLN ** E4812 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 45 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7764 moved from start: 0.5112 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.118 123528 Z= 0.428 Angle : 0.868 12.183 168436 Z= 0.440 Chirality : 0.045 0.295 19704 Planarity : 0.006 0.080 22192 Dihedral : 6.290 57.323 18156 Min Nonbonded Distance : 1.865 Molprobity Statistics. All-atom Clashscore : 21.76 Ramachandran Plot: Outliers : 0.14 % Allowed : 13.81 % Favored : 86.05 % Rotamer: Outliers : 0.05 % Allowed : 3.17 % Favored : 96.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 1.83 % Twisted General : 0.17 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.48 (0.07), residues: 13356 helix: -0.63 (0.06), residues: 5888 sheet: -2.03 (0.15), residues: 1084 loop : -2.59 (0.08), residues: 6384 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.003 TRP I4205 HIS 0.012 0.002 HIS G2011 PHE 0.040 0.003 PHE I4959 TYR 0.024 0.003 TYR E4883 ARG 0.008 0.001 ARG E1128 *********************** 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 1070 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 1065 time to evaluate : 9.086 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: F 26 TYR cc_start: 0.7376 (p90) cc_final: 0.6975 (p90) REVERT: A 26 TYR cc_start: 0.7710 (p90) cc_final: 0.7282 (p90) REVERT: H 26 TYR cc_start: 0.7732 (p90) cc_final: 0.7380 (p90) REVERT: H 73 LYS cc_start: 0.9065 (ttmm) cc_final: 0.8824 (tppt) REVERT: J 26 TYR cc_start: 0.7684 (p90) cc_final: 0.7260 (p90) REVERT: B 384 MET cc_start: 0.8491 (ptm) cc_final: 0.8204 (ppp) REVERT: B 1230 MET cc_start: 0.8549 (mmp) cc_final: 0.8338 (mmm) REVERT: B 1636 MET cc_start: 0.8650 (ppp) cc_final: 0.8055 (ppp) REVERT: B 1637 MET cc_start: 0.8519 (pmm) cc_final: 0.8115 (pmm) REVERT: B 1730 MET cc_start: 0.8697 (mmt) cc_final: 0.8471 (mmp) REVERT: B 1851 MET cc_start: 0.8127 (mmm) cc_final: 0.7726 (tpp) REVERT: B 2198 MET cc_start: 0.8886 (mpp) cc_final: 0.8463 (mpp) REVERT: B 2355 ARG cc_start: 0.8460 (ptt90) cc_final: 0.7619 (ttp80) REVERT: B 2356 LEU cc_start: 0.9480 (pp) cc_final: 0.9087 (pp) REVERT: B 3778 MET cc_start: 0.8166 (ppp) cc_final: 0.7837 (ppp) REVERT: B 3793 MET cc_start: 0.8766 (mmm) cc_final: 0.8135 (mmm) REVERT: B 3844 LEU cc_start: 0.8847 (mt) cc_final: 0.8593 (mt) REVERT: B 4097 MET cc_start: 0.8062 (mmp) cc_final: 0.7746 (mmm) REVERT: B 4231 MET cc_start: 0.9136 (mmm) cc_final: 0.8498 (mmp) REVERT: B 4839 MET cc_start: 0.8653 (mmm) cc_final: 0.8442 (mmm) REVERT: I 116 MET cc_start: 0.8087 (mmm) cc_final: 0.7736 (mmm) REVERT: I 180 LEU cc_start: 0.8998 (tp) cc_final: 0.8704 (tp) REVERT: I 384 MET cc_start: 0.8601 (ptm) cc_final: 0.8261 (ppp) REVERT: I 941 MET cc_start: 0.8126 (pmm) cc_final: 0.7067 (mmt) REVERT: I 1230 MET cc_start: 0.8585 (mmp) cc_final: 0.8351 (mmm) REVERT: I 1636 MET cc_start: 0.8601 (ppp) cc_final: 0.7969 (ppp) REVERT: I 1637 MET cc_start: 0.8489 (pmm) cc_final: 0.8077 (pmm) REVERT: I 1648 MET cc_start: 0.8150 (mmt) cc_final: 0.7897 (mmp) REVERT: I 1851 MET cc_start: 0.8115 (mmm) cc_final: 0.7733 (tpp) REVERT: I 2198 MET cc_start: 0.8888 (mpp) cc_final: 0.8407 (mpp) REVERT: I 3778 MET cc_start: 0.8179 (ppp) cc_final: 0.7848 (ppp) REVERT: I 3793 MET cc_start: 0.8765 (mmm) cc_final: 0.8148 (mmm) REVERT: I 3959 LYS cc_start: 0.8951 (ptpp) cc_final: 0.8667 (pttt) REVERT: I 4231 MET cc_start: 0.9118 (mmm) cc_final: 0.8432 (mmp) REVERT: G 384 MET cc_start: 0.8521 (ptm) cc_final: 0.8271 (ppp) REVERT: G 941 MET cc_start: 0.8118 (pmm) cc_final: 0.7069 (mmt) REVERT: G 1134 LEU cc_start: 0.8709 (mt) cc_final: 0.8505 (mt) REVERT: G 1230 MET cc_start: 0.8561 (mmp) cc_final: 0.8347 (mmm) REVERT: G 1636 MET cc_start: 0.8615 (ppp) cc_final: 0.8000 (ppp) REVERT: G 1637 MET cc_start: 0.8480 (pmm) cc_final: 0.8068 (pmm) REVERT: G 1730 MET cc_start: 0.8698 (mmt) cc_final: 0.8482 (mmp) REVERT: G 1851 MET cc_start: 0.8155 (mmm) cc_final: 0.7756 (tpp) REVERT: G 2198 MET cc_start: 0.8921 (mpp) cc_final: 0.8436 (mpp) REVERT: G 3778 MET cc_start: 0.8194 (ppp) cc_final: 0.7852 (ppp) REVERT: G 3793 MET cc_start: 0.8777 (mmm) cc_final: 0.8139 (mmm) REVERT: G 4097 MET cc_start: 0.8261 (mmp) cc_final: 0.7830 (mmt) REVERT: G 4231 MET cc_start: 0.9150 (mmm) cc_final: 0.8477 (mmp) REVERT: E 180 LEU cc_start: 0.8981 (tp) cc_final: 0.8666 (tp) REVERT: E 384 MET cc_start: 0.8605 (ptm) cc_final: 0.8316 (ppp) REVERT: E 1100 MET cc_start: 0.7513 (mpp) cc_final: 0.7203 (mpp) REVERT: E 1230 MET cc_start: 0.8606 (mmp) cc_final: 0.8405 (mmm) REVERT: E 1636 MET cc_start: 0.8628 (ppp) cc_final: 0.7996 (ppp) REVERT: E 1637 MET cc_start: 0.8430 (pmm) cc_final: 0.8040 (pmm) REVERT: E 1851 MET cc_start: 0.8079 (mmm) cc_final: 0.7715 (tpp) REVERT: E 2198 MET cc_start: 0.8855 (mpp) cc_final: 0.8436 (mpp) REVERT: E 2355 ARG cc_start: 0.8261 (ptt90) cc_final: 0.7586 (ttp80) REVERT: E 2356 LEU cc_start: 0.9492 (pp) cc_final: 0.9138 (pp) REVERT: E 3780 LEU cc_start: 0.9591 (mp) cc_final: 0.9311 (mp) REVERT: E 3959 LYS cc_start: 0.8933 (ptpp) cc_final: 0.8061 (pttp) REVERT: E 4097 MET cc_start: 0.8158 (mmp) cc_final: 0.7798 (tpp) REVERT: E 4231 MET cc_start: 0.9157 (mmm) cc_final: 0.8487 (mmp) REVERT: E 4839 MET cc_start: 0.8642 (mmm) cc_final: 0.8425 (mmm) outliers start: 5 outliers final: 0 residues processed: 1070 average time/residue: 0.9269 time to fit residues: 1803.5824 Evaluate side-chains 826 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 826 time to evaluate : 8.036 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 21 optimal weight: 40.0000 chunk 32 optimal weight: 10.0000 chunk 38 optimal weight: 5.9990 chunk 24 optimal weight: 6.9990 chunk 23 optimal weight: 5.9990 chunk 17 optimal weight: 0.0670 chunk 15 optimal weight: 8.9990 chunk 11 optimal weight: 20.0000 chunk 7 optimal weight: 7.9990 chunk 26 optimal weight: 5.9990 chunk 19 optimal weight: 0.3980 overall best weight: 3.6924 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 43 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 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 138 GLN ** B 395 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 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 678 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1201 HIS B1663 HIS ** B2349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3882 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4102 GLN B4142 ASN ** B4153 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4812 HIS ** 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 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 624 ASN ** I 678 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I1201 HIS ** I1252 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1776 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I4020 GLN ** I4034 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I4102 GLN I4153 HIS ** I4812 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 113 HIS ** G 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 678 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 949 ASN G1201 HIS ** G1776 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3882 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G3976 ASN G4102 GLN ** G4153 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4812 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 624 ASN ** E 678 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 949 ASN E1201 HIS ** E1252 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1776 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E3976 ASN E4102 GLN ** E4812 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7672 moved from start: 0.5086 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 123528 Z= 0.212 Angle : 0.671 11.607 168436 Z= 0.337 Chirality : 0.040 0.274 19704 Planarity : 0.005 0.075 22192 Dihedral : 5.718 52.684 18156 Min Nonbonded Distance : 1.556 Molprobity Statistics. All-atom Clashscore : 14.97 Ramachandran Plot: Outliers : 0.17 % Allowed : 10.79 % Favored : 89.04 % Rotamer: Outliers : 0.00 % Allowed : 1.41 % Favored : 98.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 1.83 % Twisted General : 0.18 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.00 (0.07), residues: 13356 helix: -0.10 (0.07), residues: 5884 sheet: -1.82 (0.15), residues: 1156 loop : -2.47 (0.08), residues: 6316 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP I2766 HIS 0.012 0.001 HIS I2788 PHE 0.027 0.002 PHE E4959 TYR 0.034 0.002 TYR G4863 ARG 0.004 0.000 ARG B1727 *********************** 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 1131 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1131 time to evaluate : 9.088 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: F 26 TYR cc_start: 0.7146 (p90) cc_final: 0.6734 (p90) REVERT: A 26 TYR cc_start: 0.7462 (p90) cc_final: 0.7038 (p90) REVERT: H 26 TYR cc_start: 0.7510 (p90) cc_final: 0.7142 (p90) REVERT: J 26 TYR cc_start: 0.7428 (p90) cc_final: 0.7010 (p90) REVERT: B 384 MET cc_start: 0.8530 (ptm) cc_final: 0.8156 (ppp) REVERT: B 607 CYS cc_start: 0.7871 (m) cc_final: 0.7585 (m) REVERT: B 619 ASP cc_start: 0.8862 (p0) cc_final: 0.8089 (t0) REVERT: B 1109 LEU cc_start: 0.9209 (mt) cc_final: 0.9008 (mt) REVERT: B 1636 MET cc_start: 0.8607 (ppp) cc_final: 0.8057 (ppp) REVERT: B 1637 MET cc_start: 0.8239 (pmm) cc_final: 0.7911 (pmm) REVERT: B 1730 MET cc_start: 0.8638 (mmt) cc_final: 0.8360 (mmp) REVERT: B 1851 MET cc_start: 0.8276 (mmm) cc_final: 0.8003 (tpp) REVERT: B 2198 MET cc_start: 0.8828 (mpp) cc_final: 0.8243 (mpp) REVERT: B 2355 ARG cc_start: 0.8500 (ptt90) cc_final: 0.7781 (ttp80) REVERT: B 2356 LEU cc_start: 0.9456 (pp) cc_final: 0.9142 (pp) REVERT: B 3758 MET cc_start: 0.8809 (mmm) cc_final: 0.8469 (mmm) REVERT: B 3780 LEU cc_start: 0.9602 (mt) cc_final: 0.9004 (mp) REVERT: B 3793 MET cc_start: 0.8808 (mmm) cc_final: 0.8542 (mmt) REVERT: B 3816 MET cc_start: 0.8228 (mmp) cc_final: 0.7629 (mmp) REVERT: B 3890 LEU cc_start: 0.9338 (mp) cc_final: 0.8942 (tp) REVERT: B 4097 MET cc_start: 0.7957 (mmp) cc_final: 0.7657 (mmm) REVERT: B 4231 MET cc_start: 0.9043 (mmm) cc_final: 0.8363 (mmp) REVERT: B 4671 PHE cc_start: 0.8432 (t80) cc_final: 0.8209 (t80) REVERT: I 384 MET cc_start: 0.8567 (ptm) cc_final: 0.8193 (ppp) REVERT: I 619 ASP cc_start: 0.8863 (p0) cc_final: 0.8122 (t0) REVERT: I 941 MET cc_start: 0.8020 (pmm) cc_final: 0.7070 (mmt) REVERT: I 1636 MET cc_start: 0.8574 (ppp) cc_final: 0.8018 (ppp) REVERT: I 1637 MET cc_start: 0.8142 (pmm) cc_final: 0.7859 (pmm) REVERT: I 2198 MET cc_start: 0.8816 (mpp) cc_final: 0.8237 (mpp) REVERT: I 2355 ARG cc_start: 0.8468 (ptt90) cc_final: 0.7737 (ttp80) REVERT: I 2356 LEU cc_start: 0.9463 (pp) cc_final: 0.9155 (pp) REVERT: I 3780 LEU cc_start: 0.9611 (mt) cc_final: 0.9005 (mp) REVERT: I 3793 MET cc_start: 0.8788 (mmm) cc_final: 0.8518 (mmt) REVERT: I 3816 MET cc_start: 0.8195 (mmp) cc_final: 0.7595 (mmp) REVERT: I 3959 LYS cc_start: 0.8853 (ptpp) cc_final: 0.8394 (pttt) REVERT: I 4097 MET cc_start: 0.7995 (mmp) cc_final: 0.7573 (mmt) REVERT: I 4107 GLU cc_start: 0.9325 (mp0) cc_final: 0.8770 (mp0) REVERT: I 4146 LEU cc_start: 0.9320 (tt) cc_final: 0.9097 (tt) REVERT: I 4231 MET cc_start: 0.9044 (mmm) cc_final: 0.8309 (mmp) REVERT: G 384 MET cc_start: 0.8547 (ptm) cc_final: 0.8181 (ppp) REVERT: G 619 ASP cc_start: 0.8891 (p0) cc_final: 0.8183 (t0) REVERT: G 941 MET cc_start: 0.8048 (pmm) cc_final: 0.7106 (mmt) REVERT: G 960 MET cc_start: 0.7269 (mmm) cc_final: 0.7062 (mmm) REVERT: G 1636 MET cc_start: 0.8565 (ppp) cc_final: 0.7945 (ppp) REVERT: G 1637 MET cc_start: 0.8331 (pmm) cc_final: 0.8011 (pmm) REVERT: G 1730 MET cc_start: 0.8651 (mmt) cc_final: 0.8378 (mmp) REVERT: G 1851 MET cc_start: 0.8294 (mmm) cc_final: 0.8050 (tpp) REVERT: G 2198 MET cc_start: 0.8836 (mpp) cc_final: 0.8254 (mpp) REVERT: G 2355 ARG cc_start: 0.8477 (ptt90) cc_final: 0.7775 (ttp80) REVERT: G 2356 LEU cc_start: 0.9459 (pp) cc_final: 0.9144 (pp) REVERT: G 3780 LEU cc_start: 0.9618 (mt) cc_final: 0.9057 (mp) REVERT: G 3793 MET cc_start: 0.8802 (mmm) cc_final: 0.8402 (mmt) REVERT: G 3816 MET cc_start: 0.8266 (mmp) cc_final: 0.7689 (mmp) REVERT: G 3844 LEU cc_start: 0.8777 (mt) cc_final: 0.8548 (mt) REVERT: G 3890 LEU cc_start: 0.9337 (mp) cc_final: 0.8936 (tp) REVERT: G 4097 MET cc_start: 0.8121 (mmp) cc_final: 0.7620 (mmt) REVERT: G 4231 MET cc_start: 0.9055 (mmm) cc_final: 0.8343 (mmp) REVERT: E 384 MET cc_start: 0.8570 (ptm) cc_final: 0.8205 (ppp) REVERT: E 619 ASP cc_start: 0.8866 (p0) cc_final: 0.8098 (t0) REVERT: E 1100 MET cc_start: 0.7345 (mpp) cc_final: 0.7083 (mpp) REVERT: E 1636 MET cc_start: 0.8594 (ppp) cc_final: 0.7973 (ppp) REVERT: E 1637 MET cc_start: 0.8136 (pmm) cc_final: 0.7831 (pmm) REVERT: E 1851 MET cc_start: 0.8258 (mmm) cc_final: 0.7994 (tpp) REVERT: E 2198 MET cc_start: 0.8835 (mpp) cc_final: 0.8240 (mpp) REVERT: E 2355 ARG cc_start: 0.8395 (ptt90) cc_final: 0.7732 (ttp80) REVERT: E 2356 LEU cc_start: 0.9467 (pp) cc_final: 0.9148 (pp) REVERT: E 3844 LEU cc_start: 0.8786 (mt) cc_final: 0.8548 (mt) REVERT: E 4097 MET cc_start: 0.8011 (mmp) cc_final: 0.7635 (tpp) REVERT: E 4107 GLU cc_start: 0.9236 (mp0) cc_final: 0.8837 (mp0) REVERT: E 4231 MET cc_start: 0.9069 (mmm) cc_final: 0.8332 (mmp) outliers start: 0 outliers final: 0 residues processed: 1131 average time/residue: 0.9131 time to fit residues: 1881.4957 Evaluate side-chains 875 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 875 time to evaluate : 8.935 ------------------------------------------------------------------------------- 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: 20.0000 chunk 30 optimal weight: 20.0000 chunk 35 optimal weight: 0.6980 chunk 36 optimal weight: 9.9990 chunk 33 optimal weight: 20.0000 chunk 21 optimal weight: 30.0000 chunk 15 optimal weight: 6.9990 chunk 28 optimal weight: 20.0000 chunk 11 optimal weight: 20.0000 chunk 32 optimal weight: 5.9990 chunk 23 optimal weight: 3.9990 overall best weight: 5.5388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 43 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 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 949 ASN ** B1252 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1663 HIS ** B3882 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4102 GLN ** B4153 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4812 HIS ** 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 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 921 ASN ** I1252 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1663 HIS ** I3900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4020 GLN I4102 GLN ** I4812 HIS ** 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 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 921 ASN ** G1252 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3882 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G3976 ASN G4102 GLN ** G4153 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4812 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1252 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E3976 ASN E4102 GLN ** E4812 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7712 moved from start: 0.5344 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.061 123528 Z= 0.282 Angle : 0.715 11.871 168436 Z= 0.359 Chirality : 0.041 0.266 19704 Planarity : 0.005 0.079 22192 Dihedral : 5.751 52.876 18156 Min Nonbonded Distance : 1.528 Molprobity Statistics. All-atom Clashscore : 17.59 Ramachandran Plot: Outliers : 0.14 % Allowed : 12.77 % Favored : 87.09 % Rotamer: Outliers : 0.00 % Allowed : 1.10 % Favored : 98.90 % 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: -2.02 (0.07), residues: 13356 helix: -0.09 (0.07), residues: 5852 sheet: -1.87 (0.15), residues: 1116 loop : -2.49 (0.08), residues: 6388 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP I2766 HIS 0.009 0.002 HIS G2011 PHE 0.031 0.002 PHE B4959 TYR 0.027 0.002 TYR I4863 ARG 0.004 0.001 ARG H 40 *********************** 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 1089 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1089 time to evaluate : 9.114 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: F 26 TYR cc_start: 0.7278 (p90) cc_final: 0.6896 (p90) REVERT: A 26 TYR cc_start: 0.7571 (p90) cc_final: 0.7193 (p90) REVERT: H 26 TYR cc_start: 0.7656 (p90) cc_final: 0.7294 (p90) REVERT: H 73 LYS cc_start: 0.9119 (ttmm) cc_final: 0.8832 (tppt) REVERT: J 26 TYR cc_start: 0.7546 (p90) cc_final: 0.7171 (p90) REVERT: B 384 MET cc_start: 0.8435 (ptm) cc_final: 0.8176 (ppp) REVERT: B 619 ASP cc_start: 0.8905 (p0) cc_final: 0.8152 (t0) REVERT: B 1230 MET cc_start: 0.8502 (mmp) cc_final: 0.8296 (mmm) REVERT: B 1636 MET cc_start: 0.8602 (ppp) cc_final: 0.7960 (ppp) REVERT: B 1637 MET cc_start: 0.8226 (pmm) cc_final: 0.7858 (pmm) REVERT: B 1730 MET cc_start: 0.8681 (mmt) cc_final: 0.8453 (mmp) REVERT: B 1851 MET cc_start: 0.8273 (mmm) cc_final: 0.8055 (tpp) REVERT: B 2198 MET cc_start: 0.8871 (mpp) cc_final: 0.8296 (mpp) REVERT: B 2355 ARG cc_start: 0.8304 (ptt90) cc_final: 0.7774 (ttp80) REVERT: B 2356 LEU cc_start: 0.9456 (pp) cc_final: 0.9119 (pp) REVERT: B 3778 MET cc_start: 0.8116 (ppp) cc_final: 0.7868 (ppp) REVERT: B 3793 MET cc_start: 0.8849 (mmm) cc_final: 0.8344 (mmt) REVERT: B 3890 LEU cc_start: 0.9363 (mp) cc_final: 0.8995 (tp) REVERT: B 4097 MET cc_start: 0.8065 (mmp) cc_final: 0.7831 (mmt) REVERT: B 4212 GLU cc_start: 0.8260 (tt0) cc_final: 0.7996 (tp30) REVERT: B 4231 MET cc_start: 0.9075 (mmm) cc_final: 0.8389 (mmp) REVERT: B 4769 MET cc_start: 0.5902 (pmm) cc_final: 0.5332 (pmm) REVERT: I 116 MET cc_start: 0.8099 (mmm) cc_final: 0.7733 (mmm) REVERT: I 384 MET cc_start: 0.8473 (ptm) cc_final: 0.8208 (ppp) REVERT: I 619 ASP cc_start: 0.8904 (p0) cc_final: 0.8142 (t0) REVERT: I 941 MET cc_start: 0.8078 (pmm) cc_final: 0.7156 (mmt) REVERT: I 1230 MET cc_start: 0.8565 (mmp) cc_final: 0.8362 (mmm) REVERT: I 1636 MET cc_start: 0.8588 (ppp) cc_final: 0.7967 (ppp) REVERT: I 1637 MET cc_start: 0.8190 (pmm) cc_final: 0.7856 (pmm) REVERT: I 2178 MET cc_start: 0.8441 (tmm) cc_final: 0.8139 (tmm) REVERT: I 2198 MET cc_start: 0.8833 (mpp) cc_final: 0.8333 (mpp) REVERT: I 3778 MET cc_start: 0.8172 (ppp) cc_final: 0.7920 (ppp) REVERT: I 3780 LEU cc_start: 0.9615 (mt) cc_final: 0.8891 (mp) REVERT: I 3782 MET cc_start: 0.8310 (ttm) cc_final: 0.8086 (mtm) REVERT: I 3816 MET cc_start: 0.8338 (mmp) cc_final: 0.7618 (mmp) REVERT: I 4020 GLN cc_start: 0.8675 (mt0) cc_final: 0.8150 (mt0) REVERT: I 4097 MET cc_start: 0.8124 (mmp) cc_final: 0.7770 (mmt) REVERT: I 4107 GLU cc_start: 0.9371 (mp0) cc_final: 0.8891 (mp0) REVERT: I 4231 MET cc_start: 0.9067 (mmm) cc_final: 0.8330 (mmp) REVERT: I 4769 MET cc_start: 0.5947 (pmm) cc_final: 0.5406 (pmm) REVERT: I 4887 MET cc_start: 0.9002 (mtm) cc_final: 0.8772 (mtm) REVERT: G 384 MET cc_start: 0.8449 (ptm) cc_final: 0.8188 (ppp) REVERT: G 619 ASP cc_start: 0.8914 (p0) cc_final: 0.8141 (t0) REVERT: G 941 MET cc_start: 0.8071 (pmm) cc_final: 0.7153 (mmt) REVERT: G 1230 MET cc_start: 0.8523 (mmp) cc_final: 0.8296 (mmm) REVERT: G 1636 MET cc_start: 0.8557 (ppp) cc_final: 0.7922 (ppp) REVERT: G 1637 MET cc_start: 0.8303 (pmm) cc_final: 0.7967 (pmm) REVERT: G 1730 MET cc_start: 0.8685 (mmt) cc_final: 0.8458 (mmp) REVERT: G 1851 MET cc_start: 0.8309 (mmm) cc_final: 0.8109 (tpp) REVERT: G 2198 MET cc_start: 0.8876 (mpp) cc_final: 0.8372 (mpp) REVERT: G 2355 ARG cc_start: 0.8354 (ptt90) cc_final: 0.7753 (ttp80) REVERT: G 2356 LEU cc_start: 0.9454 (pp) cc_final: 0.9120 (pp) REVERT: G 3793 MET cc_start: 0.8830 (mmm) cc_final: 0.8282 (tpp) REVERT: G 3890 LEU cc_start: 0.9380 (mp) cc_final: 0.8983 (tp) REVERT: G 4212 GLU cc_start: 0.8225 (tt0) cc_final: 0.7976 (tp30) REVERT: G 4231 MET cc_start: 0.9091 (mmm) cc_final: 0.8397 (mmp) REVERT: G 4769 MET cc_start: 0.5923 (pmm) cc_final: 0.5338 (pmm) REVERT: E 384 MET cc_start: 0.8596 (ptm) cc_final: 0.8223 (ppp) REVERT: E 619 ASP cc_start: 0.8921 (p0) cc_final: 0.8137 (t0) REVERT: E 1230 MET cc_start: 0.8562 (mmp) cc_final: 0.8360 (mmm) REVERT: E 1636 MET cc_start: 0.8609 (ppp) cc_final: 0.7970 (ppp) REVERT: E 1637 MET cc_start: 0.8118 (pmm) cc_final: 0.7766 (pmm) REVERT: E 1851 MET cc_start: 0.8257 (mmm) cc_final: 0.8037 (tpp) REVERT: E 2198 MET cc_start: 0.8837 (mpp) cc_final: 0.8263 (mpp) REVERT: E 2355 ARG cc_start: 0.8277 (ptt90) cc_final: 0.7714 (ttp80) REVERT: E 2356 LEU cc_start: 0.9486 (pp) cc_final: 0.9128 (pp) REVERT: E 4097 MET cc_start: 0.8139 (mmp) cc_final: 0.7816 (tpp) REVERT: E 4107 GLU cc_start: 0.9294 (mp0) cc_final: 0.8899 (mp0) REVERT: E 4231 MET cc_start: 0.9080 (mmm) cc_final: 0.8363 (mmp) REVERT: E 4769 MET cc_start: 0.5946 (pmm) cc_final: 0.5398 (pmm) REVERT: E 4887 MET cc_start: 0.9007 (mtm) cc_final: 0.8775 (mtm) outliers start: 0 outliers final: 0 residues processed: 1089 average time/residue: 0.9254 time to fit residues: 1838.3076 Evaluate side-chains 872 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 872 time to evaluate : 8.874 ------------------------------------------------------------------------------- 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: 2.9990 chunk 23 optimal weight: 0.0980 chunk 18 optimal weight: 20.0000 chunk 26 optimal weight: 20.0000 chunk 39 optimal weight: 10.0000 chunk 36 optimal weight: 7.9990 chunk 31 optimal weight: 7.9990 chunk 3 optimal weight: 2.9990 chunk 24 optimal weight: 0.7980 chunk 19 optimal weight: 5.9990 chunk 25 optimal weight: 3.9990 overall best weight: 2.1786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 43 ASN J 43 ASN ** B 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 113 HIS B 395 GLN ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1252 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B2005 GLN ** B2884 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B3976 ASN B4102 GLN ** B4149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4812 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 113 HIS ** I 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1252 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1663 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I2349 ASN ** I2884 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I3976 ASN I4102 GLN ** I4812 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 395 GLN ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1252 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1663 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G2005 GLN ** G2884 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G3976 ASN G4102 GLN ** E 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 113 HIS E 395 GLN ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1252 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2349 ASN E3976 ASN E4102 GLN Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7636 moved from start: 0.5350 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 123528 Z= 0.169 Angle : 0.643 11.864 168436 Z= 0.319 Chirality : 0.039 0.294 19704 Planarity : 0.004 0.078 22192 Dihedral : 5.358 49.782 18156 Min Nonbonded Distance : 1.514 Molprobity Statistics. All-atom Clashscore : 13.26 Ramachandran Plot: Outliers : 0.15 % Allowed : 10.20 % Favored : 89.65 % Rotamer: Outliers : 0.00 % Allowed : 0.57 % Favored : 99.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 2.13 % 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: -1.63 (0.07), residues: 13356 helix: 0.29 (0.07), residues: 5804 sheet: -1.78 (0.15), residues: 1060 loop : -2.31 (0.08), residues: 6492 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP I2766 HIS 0.006 0.001 HIS I2125 PHE 0.023 0.001 PHE G4959 TYR 0.021 0.001 TYR I4863 ARG 0.004 0.000 ARG I1646 *********************** 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 1177 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1177 time to evaluate : 9.220 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: F 26 TYR cc_start: 0.6868 (p90) cc_final: 0.6568 (p90) REVERT: A 26 TYR cc_start: 0.7230 (p90) cc_final: 0.6872 (p90) REVERT: H 26 TYR cc_start: 0.7233 (p90) cc_final: 0.6910 (p90) REVERT: H 73 LYS cc_start: 0.9070 (ttmm) cc_final: 0.8780 (tppt) REVERT: J 26 TYR cc_start: 0.7188 (p90) cc_final: 0.6840 (p90) REVERT: B 19 GLU cc_start: 0.8086 (mm-30) cc_final: 0.7883 (mm-30) REVERT: B 384 MET cc_start: 0.8548 (ptm) cc_final: 0.8117 (ppp) REVERT: B 525 LEU cc_start: 0.8982 (pp) cc_final: 0.8259 (pp) REVERT: B 607 CYS cc_start: 0.7751 (m) cc_final: 0.7508 (m) REVERT: B 619 ASP cc_start: 0.8833 (p0) cc_final: 0.8102 (t0) REVERT: B 1636 MET cc_start: 0.8583 (ppp) cc_final: 0.8017 (ppp) REVERT: B 1637 MET cc_start: 0.8171 (pmm) cc_final: 0.7900 (pmm) REVERT: B 1851 MET cc_start: 0.8243 (mmm) cc_final: 0.8011 (tpp) REVERT: B 2198 MET cc_start: 0.8832 (mpp) cc_final: 0.8179 (mpp) REVERT: B 2355 ARG cc_start: 0.8327 (ptt90) cc_final: 0.7888 (ttp80) REVERT: B 2356 LEU cc_start: 0.9446 (pp) cc_final: 0.9141 (pp) REVERT: B 3780 LEU cc_start: 0.9533 (mp) cc_final: 0.9207 (mp) REVERT: B 3793 MET cc_start: 0.8762 (mmm) cc_final: 0.8483 (mmt) REVERT: B 3816 MET cc_start: 0.8039 (mmp) cc_final: 0.7733 (mmp) REVERT: B 3890 LEU cc_start: 0.9249 (mp) cc_final: 0.8835 (tp) REVERT: B 4027 LEU cc_start: 0.9045 (mt) cc_final: 0.8550 (tp) REVERT: B 4146 LEU cc_start: 0.9317 (tt) cc_final: 0.9101 (tt) REVERT: B 4231 MET cc_start: 0.8996 (mmm) cc_final: 0.8296 (mmp) REVERT: B 4769 MET cc_start: 0.5911 (pmm) cc_final: 0.5366 (pmm) REVERT: I 384 MET cc_start: 0.8633 (ptm) cc_final: 0.8194 (ppp) REVERT: I 525 LEU cc_start: 0.8998 (pp) cc_final: 0.8269 (pp) REVERT: I 607 CYS cc_start: 0.7735 (m) cc_final: 0.7530 (m) REVERT: I 619 ASP cc_start: 0.8818 (p0) cc_final: 0.8082 (t0) REVERT: I 941 MET cc_start: 0.7856 (pmm) cc_final: 0.7156 (mmt) REVERT: I 1636 MET cc_start: 0.8562 (ppp) cc_final: 0.8010 (ppp) REVERT: I 1637 MET cc_start: 0.8137 (pmm) cc_final: 0.7844 (pmm) REVERT: I 2198 MET cc_start: 0.8799 (mpp) cc_final: 0.8182 (mpp) REVERT: I 2355 ARG cc_start: 0.8402 (ptt90) cc_final: 0.7824 (ttp80) REVERT: I 2356 LEU cc_start: 0.9488 (pp) cc_final: 0.9133 (pp) REVERT: I 3780 LEU cc_start: 0.9625 (mt) cc_final: 0.8949 (mp) REVERT: I 3816 MET cc_start: 0.8303 (mmp) cc_final: 0.7737 (mmp) REVERT: I 3959 LYS cc_start: 0.8802 (ptpp) cc_final: 0.8492 (pttt) REVERT: I 4027 LEU cc_start: 0.9044 (mt) cc_final: 0.8711 (tp) REVERT: I 4097 MET cc_start: 0.8155 (mmp) cc_final: 0.7714 (mmp) REVERT: I 4107 GLU cc_start: 0.9303 (mp0) cc_final: 0.8810 (mp0) REVERT: I 4231 MET cc_start: 0.8989 (mmm) cc_final: 0.8221 (mmp) REVERT: I 4769 MET cc_start: 0.5933 (pmm) cc_final: 0.5393 (pmm) REVERT: G 384 MET cc_start: 0.8620 (ptm) cc_final: 0.8202 (ppp) REVERT: G 525 LEU cc_start: 0.8973 (pp) cc_final: 0.8243 (pp) REVERT: G 619 ASP cc_start: 0.8808 (p0) cc_final: 0.8105 (t0) REVERT: G 941 MET cc_start: 0.7851 (pmm) cc_final: 0.7158 (mmt) REVERT: G 1636 MET cc_start: 0.8553 (ppp) cc_final: 0.7937 (ppp) REVERT: G 1637 MET cc_start: 0.8202 (pmm) cc_final: 0.7926 (pmm) REVERT: G 1851 MET cc_start: 0.8274 (mmm) cc_final: 0.8043 (tpp) REVERT: G 2198 MET cc_start: 0.8846 (mpp) cc_final: 0.8183 (mpp) REVERT: G 2355 ARG cc_start: 0.8355 (ptt90) cc_final: 0.7896 (ttp80) REVERT: G 2356 LEU cc_start: 0.9443 (pp) cc_final: 0.9123 (pp) REVERT: G 3780 LEU cc_start: 0.9555 (mp) cc_final: 0.9345 (mp) REVERT: G 3793 MET cc_start: 0.8823 (mmm) cc_final: 0.8105 (mpp) REVERT: G 3816 MET cc_start: 0.8044 (mmp) cc_final: 0.7751 (mmp) REVERT: G 3890 LEU cc_start: 0.9228 (mp) cc_final: 0.8842 (tp) REVERT: G 3959 LYS cc_start: 0.8981 (ptpt) cc_final: 0.8581 (pttp) REVERT: G 4027 LEU cc_start: 0.9027 (mt) cc_final: 0.8510 (tp) REVERT: G 4064 MET cc_start: 0.8680 (mtp) cc_final: 0.8177 (ttm) REVERT: G 4097 MET cc_start: 0.8139 (mmp) cc_final: 0.7701 (mmt) REVERT: G 4146 LEU cc_start: 0.9306 (tt) cc_final: 0.9103 (tt) REVERT: G 4231 MET cc_start: 0.9008 (mmm) cc_final: 0.8278 (mmp) REVERT: G 4769 MET cc_start: 0.5920 (pmm) cc_final: 0.5369 (pmm) REVERT: E 19 GLU cc_start: 0.8106 (mm-30) cc_final: 0.7902 (mm-30) REVERT: E 384 MET cc_start: 0.8513 (ptm) cc_final: 0.8139 (ppp) REVERT: E 619 ASP cc_start: 0.8843 (p0) cc_final: 0.8095 (t0) REVERT: E 1100 MET cc_start: 0.7519 (mpp) cc_final: 0.7090 (mpp) REVERT: E 1636 MET cc_start: 0.8609 (ppp) cc_final: 0.7963 (ppp) REVERT: E 1637 MET cc_start: 0.8047 (pmm) cc_final: 0.7744 (pmm) REVERT: E 1851 MET cc_start: 0.8218 (mmm) cc_final: 0.7971 (tpp) REVERT: E 2198 MET cc_start: 0.8786 (mpp) cc_final: 0.8162 (mpp) REVERT: E 2355 ARG cc_start: 0.8349 (ptt90) cc_final: 0.7759 (ttp80) REVERT: E 2356 LEU cc_start: 0.9487 (pp) cc_final: 0.9125 (pp) REVERT: E 3780 LEU cc_start: 0.9639 (mp) cc_final: 0.8760 (mp) REVERT: E 3793 MET cc_start: 0.8595 (mmt) cc_final: 0.8240 (mmp) REVERT: E 4027 LEU cc_start: 0.8986 (mt) cc_final: 0.8690 (tp) REVERT: E 4097 MET cc_start: 0.7985 (mmp) cc_final: 0.7708 (tpp) REVERT: E 4107 GLU cc_start: 0.9269 (mp0) cc_final: 0.8856 (mp0) REVERT: E 4231 MET cc_start: 0.8996 (mmm) cc_final: 0.8239 (mmp) REVERT: E 4769 MET cc_start: 0.5933 (pmm) cc_final: 0.5384 (pmm) outliers start: 0 outliers final: 0 residues processed: 1177 average time/residue: 1.0340 time to fit residues: 2224.2324 Evaluate side-chains 925 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 925 time to evaluate : 8.983 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 33 optimal weight: 2.9990 chunk 9 optimal weight: 8.9990 chunk 29 optimal weight: 1.9990 chunk 4 optimal weight: 7.9990 chunk 8 optimal weight: 6.9990 chunk 31 optimal weight: 6.9990 chunk 13 optimal weight: 9.9990 chunk 32 optimal weight: 5.9990 chunk 5 optimal weight: 1.9990 chunk 27 optimal weight: 2.9990 chunk 1 optimal weight: 7.9990 overall best weight: 3.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 111 HIS ** 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 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1252 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2884 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3882 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3976 ASN ** B4149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4812 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 520 ASN ** I 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1252 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2884 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I3976 ASN ** I4812 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1252 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2884 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3882 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G3900 GLN G3976 ASN ** G4812 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 866 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1252 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2933 ASN E3976 ASN ** E4812 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7656 moved from start: 0.5499 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 123528 Z= 0.197 Angle : 0.653 12.969 168436 Z= 0.325 Chirality : 0.039 0.266 19704 Planarity : 0.005 0.078 22192 Dihedral : 5.282 50.179 18156 Min Nonbonded Distance : 1.535 Molprobity Statistics. All-atom Clashscore : 14.51 Ramachandran Plot: Outliers : 0.15 % Allowed : 11.22 % Favored : 88.63 % Rotamer: Outliers : 0.00 % Allowed : 0.22 % Favored : 99.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 1.83 % Twisted General : 0.13 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.55 (0.07), residues: 13356 helix: 0.37 (0.07), residues: 5784 sheet: -1.73 (0.16), residues: 1028 loop : -2.27 (0.08), residues: 6544 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP I4205 HIS 0.008 0.001 HIS B2788 PHE 0.025 0.002 PHE G4959 TYR 0.023 0.001 TYR E4883 ARG 0.012 0.000 ARG I4159 ********************** 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 1136 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1136 time to evaluate : 9.078 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: F 26 TYR cc_start: 0.7061 (p90) cc_final: 0.6736 (p90) REVERT: A 26 TYR cc_start: 0.7375 (p90) cc_final: 0.7009 (p90) REVERT: H 26 TYR cc_start: 0.7416 (p90) cc_final: 0.7058 (p90) REVERT: J 26 TYR cc_start: 0.7329 (p90) cc_final: 0.6962 (p90) REVERT: J 73 LYS cc_start: 0.9170 (ttmm) cc_final: 0.8726 (tppt) REVERT: B 384 MET cc_start: 0.8592 (ptm) cc_final: 0.8127 (ppp) REVERT: B 607 CYS cc_start: 0.7767 (m) cc_final: 0.7555 (m) REVERT: B 619 ASP cc_start: 0.8850 (p0) cc_final: 0.8102 (t0) REVERT: B 1636 MET cc_start: 0.8587 (ppp) cc_final: 0.7952 (ppp) REVERT: B 1637 MET cc_start: 0.8192 (pmm) cc_final: 0.7870 (pmm) REVERT: B 1851 MET cc_start: 0.8217 (mmm) cc_final: 0.7988 (tpp) REVERT: B 2198 MET cc_start: 0.8845 (mpp) cc_final: 0.8150 (mpp) REVERT: B 2355 ARG cc_start: 0.8336 (ptt90) cc_final: 0.7891 (ttp80) REVERT: B 2356 LEU cc_start: 0.9446 (pp) cc_final: 0.9100 (pp) REVERT: B 3778 MET cc_start: 0.8042 (ppp) cc_final: 0.7747 (ppp) REVERT: B 3793 MET cc_start: 0.8776 (mmm) cc_final: 0.8462 (mmt) REVERT: B 3890 LEU cc_start: 0.9278 (mp) cc_final: 0.8876 (tp) REVERT: B 3959 LYS cc_start: 0.9006 (ptpt) cc_final: 0.8615 (pttp) REVERT: B 4027 LEU cc_start: 0.9104 (mt) cc_final: 0.8583 (tp) REVERT: B 4146 LEU cc_start: 0.9356 (tt) cc_final: 0.9150 (tt) REVERT: B 4231 MET cc_start: 0.9018 (mmm) cc_final: 0.8387 (mmp) REVERT: B 4769 MET cc_start: 0.5856 (pmm) cc_final: 0.5416 (pmm) REVERT: I 384 MET cc_start: 0.8396 (ptm) cc_final: 0.8115 (ppp) REVERT: I 607 CYS cc_start: 0.7759 (m) cc_final: 0.7542 (m) REVERT: I 619 ASP cc_start: 0.8852 (p0) cc_final: 0.8101 (t0) REVERT: I 941 MET cc_start: 0.8037 (pmm) cc_final: 0.7232 (mmt) REVERT: I 1636 MET cc_start: 0.8577 (ppp) cc_final: 0.8005 (ppp) REVERT: I 1637 MET cc_start: 0.8130 (pmm) cc_final: 0.7858 (pmm) REVERT: I 2178 MET cc_start: 0.8786 (tpp) cc_final: 0.8506 (tpp) REVERT: I 2198 MET cc_start: 0.8816 (mpp) cc_final: 0.8192 (mpp) REVERT: I 3959 LYS cc_start: 0.8879 (ptpp) cc_final: 0.8617 (pttt) REVERT: I 4027 LEU cc_start: 0.9040 (mt) cc_final: 0.8772 (tp) REVERT: I 4097 MET cc_start: 0.8113 (mmp) cc_final: 0.7743 (mmt) REVERT: I 4107 GLU cc_start: 0.9205 (mp0) cc_final: 0.8841 (mp0) REVERT: I 4231 MET cc_start: 0.9004 (mmm) cc_final: 0.8325 (mmp) REVERT: I 4769 MET cc_start: 0.5913 (pmm) cc_final: 0.5487 (pmm) REVERT: G 384 MET cc_start: 0.8401 (ptm) cc_final: 0.8131 (ppp) REVERT: G 607 CYS cc_start: 0.7751 (m) cc_final: 0.7548 (m) REVERT: G 619 ASP cc_start: 0.8847 (p0) cc_final: 0.8083 (t0) REVERT: G 941 MET cc_start: 0.8030 (pmm) cc_final: 0.7235 (mmt) REVERT: G 1143 TRP cc_start: 0.5982 (m-10) cc_final: 0.5633 (m-10) REVERT: G 1636 MET cc_start: 0.8545 (ppp) cc_final: 0.7914 (ppp) REVERT: G 1637 MET cc_start: 0.8228 (pmm) cc_final: 0.7961 (pmm) REVERT: G 1851 MET cc_start: 0.8279 (mmm) cc_final: 0.8055 (tpp) REVERT: G 2198 MET cc_start: 0.8835 (mpp) cc_final: 0.8140 (mpp) REVERT: G 2355 ARG cc_start: 0.8333 (ptt90) cc_final: 0.7865 (ttp80) REVERT: G 2356 LEU cc_start: 0.9451 (pp) cc_final: 0.9141 (pp) REVERT: G 3793 MET cc_start: 0.8803 (mmm) cc_final: 0.8393 (mmt) REVERT: G 3890 LEU cc_start: 0.9277 (mp) cc_final: 0.8924 (tp) REVERT: G 3959 LYS cc_start: 0.9014 (ptpt) cc_final: 0.8623 (pttp) REVERT: G 4027 LEU cc_start: 0.9099 (mt) cc_final: 0.8590 (tp) REVERT: G 4064 MET cc_start: 0.8698 (mtp) cc_final: 0.8186 (ttm) REVERT: G 4097 MET cc_start: 0.8225 (mmp) cc_final: 0.7793 (mmt) REVERT: G 4146 LEU cc_start: 0.9361 (tt) cc_final: 0.9157 (tt) REVERT: G 4231 MET cc_start: 0.9041 (mmm) cc_final: 0.8379 (mmp) REVERT: G 4769 MET cc_start: 0.5890 (pmm) cc_final: 0.5464 (pmm) REVERT: G 4887 MET cc_start: 0.8957 (mtm) cc_final: 0.8655 (mtt) REVERT: E 384 MET cc_start: 0.8500 (ptm) cc_final: 0.8121 (ppp) REVERT: E 619 ASP cc_start: 0.8863 (p0) cc_final: 0.8108 (t0) REVERT: E 1100 MET cc_start: 0.7332 (mpp) cc_final: 0.6922 (mpp) REVERT: E 1636 MET cc_start: 0.8601 (ppp) cc_final: 0.7957 (ppp) REVERT: E 1637 MET cc_start: 0.8040 (pmm) cc_final: 0.7711 (pmm) REVERT: E 1851 MET cc_start: 0.8233 (mmm) cc_final: 0.8010 (tpp) REVERT: E 2134 LEU cc_start: 0.9100 (tt) cc_final: 0.8794 (mt) REVERT: E 2178 MET cc_start: 0.8530 (tmm) cc_final: 0.8227 (tmm) REVERT: E 2198 MET cc_start: 0.8783 (mpp) cc_final: 0.8142 (mpp) REVERT: E 2355 ARG cc_start: 0.8319 (ptt90) cc_final: 0.7747 (ttp80) REVERT: E 2356 LEU cc_start: 0.9467 (pp) cc_final: 0.9121 (pp) REVERT: E 3679 LYS cc_start: 0.8876 (pttm) cc_final: 0.8644 (pttp) REVERT: E 3758 MET cc_start: 0.8763 (mmm) cc_final: 0.8371 (mmm) REVERT: E 3780 LEU cc_start: 0.9659 (mp) cc_final: 0.9201 (mp) REVERT: E 4027 LEU cc_start: 0.9042 (mt) cc_final: 0.8770 (tp) REVERT: E 4097 MET cc_start: 0.7991 (mmp) cc_final: 0.7731 (tpp) REVERT: E 4107 GLU cc_start: 0.9270 (mp0) cc_final: 0.8906 (mp0) REVERT: E 4231 MET cc_start: 0.9022 (mmm) cc_final: 0.8267 (mmp) REVERT: E 4769 MET cc_start: 0.5906 (pmm) cc_final: 0.5477 (pmm) outliers start: 0 outliers final: 0 residues processed: 1136 average time/residue: 0.9229 time to fit residues: 1908.9619 Evaluate side-chains 906 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 906 time to evaluate : 8.994 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 22 optimal weight: 8.9990 chunk 36 optimal weight: 20.0000 chunk 21 optimal weight: 10.0000 chunk 27 optimal weight: 5.9990 chunk 1 optimal weight: 7.9990 chunk 25 optimal weight: 1.9990 chunk 24 optimal weight: 5.9990 chunk 23 optimal weight: 6.9990 chunk 15 optimal weight: 7.9990 chunk 14 optimal weight: 4.9990 chunk 39 optimal weight: 9.9990 overall best weight: 5.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 111 HIS ** 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 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 765 GLN ** B1252 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B2881 ASN ** B2884 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3882 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4102 GLN ** B4153 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4812 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 765 GLN I 949 ASN ** I1252 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I2349 ASN ** I2884 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I3976 ASN I4020 GLN ** I4812 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 765 GLN ** G1252 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G2881 ASN ** G2884 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3882 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G3976 ASN ** G4102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4153 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 765 GLN ** E 866 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1252 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1663 HIS ** E2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2349 ASN E2881 ASN ** E3900 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3976 ASN E4142 ASN Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3711 r_free = 0.3711 target = 0.073732 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3377 r_free = 0.3377 target = 0.061637 restraints weight = 1062891.917| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 34)----------------| | r_work = 0.3414 r_free = 0.3414 target = 0.062815 restraints weight = 678926.752| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.3426 r_free = 0.3426 target = 0.063152 restraints weight = 474244.920| |-----------------------------------------------------------------------------| r_work (final): 0.3305 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7748 moved from start: 0.5795 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.056 123528 Z= 0.269 Angle : 0.711 12.456 168436 Z= 0.356 Chirality : 0.041 0.274 19704 Planarity : 0.005 0.080 22192 Dihedral : 5.537 52.123 18156 Min Nonbonded Distance : 1.601 Molprobity Statistics. All-atom Clashscore : 17.02 Ramachandran Plot: Outliers : 0.15 % Allowed : 12.81 % Favored : 87.04 % Rotamer: Outliers : 0.00 % Allowed : 0.26 % Favored : 99.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 1.83 % Twisted General : 0.13 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.74 (0.07), residues: 13356 helix: 0.19 (0.07), residues: 5808 sheet: -1.87 (0.15), residues: 1104 loop : -2.36 (0.08), residues: 6444 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP G2766 HIS 0.008 0.001 HIS G2011 PHE 0.030 0.002 PHE G4959 TYR 0.036 0.002 TYR G 411 ARG 0.011 0.001 ARG I4159 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 31080.45 seconds wall clock time: 513 minutes 29.84 seconds (30809.84 seconds total)